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 3cyq_1_B DATA FIRST_RESID 119 DATA SEQUENCE GIDPFTFENA TSDAINQDMM LYIERIAKII QKLPKRVHIN VRGFTDDTPL DATA SEQUENCE VKTRFKSHYE LAANRAYRVM KVLIQYGVNP NQLSFSSYGS TNPIAPNDSL DATA SEQUENCE ENRMKNNRVE IFFSTDANDL SKIHSILDNE FNP 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 0.000 0.000 0.244 119 G C 0.000 174.821 174.900 -0.132 0.000 0.946 119 G CA 0.000 45.057 45.100 -0.072 0.000 0.502 120 I N 2.234 122.699 120.570 -0.175 0.000 2.533 120 I HA 0.422 4.592 4.170 0.000 0.000 0.290 120 I C -1.437 174.558 176.117 -0.204 0.000 1.056 120 I CA -0.880 60.245 61.300 -0.291 0.000 1.057 120 I CB 2.141 39.935 38.000 -0.342 0.000 1.240 120 I HN 0.129 nan 8.210 nan 0.000 0.423 121 D N 9.015 129.310 120.400 -0.175 0.000 2.302 121 D HA 0.305 4.945 4.640 0.000 0.000 0.248 121 D C -2.322 173.927 176.300 -0.085 0.000 1.094 121 D CA -0.818 53.122 54.000 -0.100 0.000 0.897 121 D CB 1.225 41.953 40.800 -0.122 0.000 1.200 121 D HN 0.290 nan 8.370 nan 0.000 0.429 122 P HA 0.140 nan 4.420 nan 0.000 0.275 122 P C -0.377 176.855 177.300 -0.113 0.000 1.266 122 P CA -0.445 62.529 63.100 -0.210 0.000 0.793 122 P CB 0.326 31.986 31.700 -0.066 0.000 1.074 123 F N -0.565 119.455 119.950 0.117 0.000 2.434 123 F HA 0.197 4.724 4.527 0.000 0.000 0.358 123 F C 1.167 176.991 175.800 0.039 0.000 1.136 123 F CA 0.197 58.233 58.000 0.060 0.000 1.157 123 F CB -0.879 38.103 39.000 -0.030 0.000 1.167 123 F HN -0.053 nan 8.300 nan 0.000 0.539 124 T N 4.643 119.290 114.554 0.155 0.000 2.817 124 T HA 0.379 4.729 4.350 0.000 0.000 0.293 124 T C -0.201 174.483 174.700 -0.026 0.000 0.964 124 T CA -0.216 61.960 62.100 0.126 0.000 1.085 124 T CB 0.232 69.158 68.868 0.096 0.000 0.921 124 T HN 0.126 nan 8.240 nan 0.000 0.502 125 F N 1.605 121.625 119.950 0.116 0.000 2.375 125 F HA 0.298 4.825 4.527 0.000 0.000 0.333 125 F C 1.719 177.561 175.800 0.071 0.000 1.104 125 F CA -0.671 57.383 58.000 0.091 0.000 1.149 125 F CB 1.046 40.094 39.000 0.080 0.000 1.190 125 F HN 0.540 nan 8.300 nan 0.000 0.533 126 E N 1.686 122.004 120.200 0.197 0.000 2.023 126 E HA -0.182 4.168 4.350 0.000 0.000 0.196 126 E C 0.223 176.898 176.600 0.124 0.000 1.003 126 E CA 1.462 57.933 56.400 0.118 0.000 0.809 126 E CB 0.006 29.765 29.700 0.098 0.000 0.755 126 E HN 0.677 nan 8.360 nan 0.000 0.449 127 N N -2.273 116.514 118.700 0.146 0.000 2.577 127 N HA 0.335 5.076 4.740 0.000 0.000 0.285 127 N C 0.342 175.926 175.510 0.123 0.000 1.309 127 N CA 0.127 53.247 53.050 0.116 0.000 0.798 127 N CB 1.192 39.734 38.487 0.092 0.000 1.463 127 N HN 0.049 nan 8.380 nan 0.000 0.518 128 A N -0.289 122.587 122.820 0.093 0.000 2.067 128 A HA -0.067 4.253 4.320 0.000 0.000 0.219 128 A C 1.740 179.356 177.584 0.053 0.000 1.158 128 A CA 1.757 53.841 52.037 0.079 0.000 0.661 128 A CB -0.664 18.381 19.000 0.076 0.000 0.801 128 A HN 0.778 nan 8.150 nan 0.000 0.452 129 T N -1.637 112.955 114.554 0.064 0.000 3.054 129 T HA 0.217 4.567 4.350 0.000 0.000 0.255 129 T C 0.688 175.430 174.700 0.071 0.000 1.035 129 T CA 0.684 62.821 62.100 0.061 0.000 0.941 129 T CB -0.371 68.559 68.868 0.104 0.000 1.026 129 T HN 0.351 nan 8.240 nan 0.000 0.533 130 S N 1.699 117.443 115.700 0.073 0.000 2.554 130 S HA 0.315 4.785 4.470 0.000 0.000 0.278 130 S C 0.394 175.004 174.600 0.017 0.000 1.242 130 S CA -0.596 57.673 58.200 0.115 0.000 1.051 130 S CB 0.828 64.131 63.200 0.173 0.000 0.986 130 S HN 0.491 nan 8.310 nan 0.000 0.502 131 D N 2.553 122.984 120.400 0.052 0.000 2.462 131 D HA 0.266 4.906 4.640 0.000 0.000 0.221 131 D C 0.351 176.801 176.300 0.250 0.000 1.173 131 D CA -0.336 53.638 54.000 -0.044 0.000 0.831 131 D CB -0.122 40.633 40.800 -0.076 0.000 1.001 131 D HN 0.478 nan 8.370 nan 0.000 0.499 132 A N 0.663 123.662 122.820 0.298 0.000 2.388 132 A HA 0.534 4.855 4.320 0.000 0.000 0.257 132 A C 0.067 177.797 177.584 0.243 0.000 1.095 132 A CA -0.393 51.780 52.037 0.228 0.000 0.791 132 A CB 0.246 19.338 19.000 0.153 0.000 1.029 132 A HN 0.317 nan 8.150 nan 0.000 0.489 133 I N 3.206 123.847 120.570 0.118 0.000 2.354 133 I HA 0.195 4.365 4.170 0.000 0.000 0.286 133 I C 0.053 176.165 176.117 -0.008 0.000 1.007 133 I CA -0.674 60.628 61.300 0.003 0.000 1.167 133 I CB 1.120 39.105 38.000 -0.025 0.000 1.320 133 I HN 0.844 nan 8.210 nan 0.000 0.458 134 N N 5.521 124.204 118.700 -0.027 0.000 2.364 134 N HA 0.075 4.815 4.740 0.000 0.000 0.264 134 N C 0.869 176.376 175.510 -0.005 0.000 1.263 134 N CA -0.535 52.511 53.050 -0.007 0.000 0.959 134 N CB 0.404 38.890 38.487 -0.001 0.000 1.204 134 N HN 0.652 nan 8.380 nan 0.000 0.550 135 Q N -0.999 118.806 119.800 0.009 0.000 2.096 135 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 135 Q C 0.224 176.241 176.000 0.027 0.000 0.982 135 Q CA 1.682 57.498 55.803 0.020 0.000 0.850 135 Q CB -0.387 28.363 28.738 0.021 0.000 0.901 135 Q HN 0.578 nan 8.270 nan 0.000 0.422 136 D N 0.824 121.237 120.400 0.022 0.000 2.097 136 D HA -0.149 4.491 4.640 0.000 0.000 0.195 136 D C 1.932 178.271 176.300 0.065 0.000 0.989 136 D CA 1.415 55.436 54.000 0.035 0.000 0.827 136 D CB -0.252 40.560 40.800 0.020 0.000 0.966 136 D HN 0.303 nan 8.370 nan 0.000 0.456 137 M N -0.282 119.336 119.600 0.029 0.000 2.175 137 M HA -0.126 4.354 4.480 0.000 0.000 0.264 137 M C 1.885 178.174 176.300 -0.019 0.000 1.063 137 M CA 0.893 56.203 55.300 0.017 0.000 1.119 137 M CB 0.068 32.587 32.600 -0.134 0.000 1.377 137 M HN -0.078 nan 8.290 nan 0.000 0.415 138 M N 0.131 119.727 119.600 -0.006 0.000 2.106 138 M HA -0.232 4.248 4.480 0.000 0.000 0.259 138 M C 2.050 178.394 176.300 0.073 0.000 1.068 138 M CA 1.621 56.949 55.300 0.046 0.000 1.100 138 M CB -1.350 31.297 32.600 0.079 0.000 1.351 138 M HN 0.303 nan 8.290 nan 0.000 0.404 139 L N -1.133 120.134 121.223 0.073 0.000 2.046 139 L HA -0.209 4.131 4.340 0.000 0.000 0.208 139 L C 2.405 179.351 176.870 0.126 0.000 1.077 139 L CA 1.684 56.561 54.840 0.062 0.000 0.747 139 L CB -1.432 40.665 42.059 0.064 0.000 0.896 139 L HN 0.244 nan 8.230 nan 0.000 0.432 140 Y N 0.132 120.459 120.300 0.045 0.000 2.200 140 Y HA -0.176 4.374 4.550 0.000 0.000 0.290 140 Y C 2.441 178.457 175.900 0.192 0.000 1.137 140 Y CA 1.133 59.333 58.100 0.166 0.000 1.163 140 Y CB -0.456 38.158 38.460 0.256 0.000 0.988 140 Y HN 0.128 nan 8.280 nan 0.000 0.518 141 I N 0.227 120.768 120.570 -0.048 0.000 2.335 141 I HA -0.306 3.864 4.170 0.000 0.000 0.251 141 I C 2.502 178.542 176.117 -0.130 0.000 1.129 141 I CA 1.839 63.015 61.300 -0.206 0.000 1.402 141 I CB -0.417 37.384 38.000 -0.332 0.000 1.069 141 I HN 0.276 nan 8.210 nan 0.000 0.424 142 E N 1.263 121.284 120.200 -0.297 0.000 2.072 142 E HA -0.214 4.136 4.350 0.000 0.000 0.191 142 E C 2.385 178.803 176.600 -0.304 0.000 0.985 142 E CA 0.975 56.938 56.400 -0.728 0.000 0.801 142 E CB 0.084 29.242 29.700 -0.904 0.000 0.750 142 E HN 0.384 nan 8.360 nan 0.000 0.452 143 R N 0.192 120.644 120.500 -0.079 0.000 2.083 143 R HA -0.143 4.197 4.340 0.000 0.000 0.237 143 R C 2.391 178.743 176.300 0.086 0.000 1.137 143 R CA 1.419 57.531 56.100 0.019 0.000 0.951 143 R CB -0.257 30.151 30.300 0.180 0.000 0.851 143 R HN 0.291 nan 8.270 nan 0.000 0.434 144 I N 0.710 121.377 120.570 0.163 0.000 2.252 144 I HA -0.182 3.988 4.170 0.000 0.000 0.245 144 I C 2.556 178.745 176.117 0.119 0.000 1.102 144 I CA 1.243 62.659 61.300 0.194 0.000 1.385 144 I CB -1.453 36.667 38.000 0.199 0.000 1.064 144 I HN 0.150 nan 8.210 nan 0.000 0.414 145 A N 0.792 123.642 122.820 0.051 0.000 1.908 145 A HA -0.262 4.058 4.320 0.000 0.000 0.218 145 A C 2.325 179.932 177.584 0.039 0.000 1.181 145 A CA 1.938 54.007 52.037 0.053 0.000 0.627 145 A CB -0.513 18.531 19.000 0.072 0.000 0.818 145 A HN 0.223 nan 8.150 nan 0.000 0.445 146 K N -0.326 120.068 120.400 -0.011 0.000 2.032 146 K HA -0.078 4.242 4.320 0.000 0.000 0.209 146 K C 1.748 178.359 176.600 0.018 0.000 1.048 146 K CA 1.288 57.567 56.287 -0.014 0.000 0.927 146 K CB -0.390 32.074 32.500 -0.060 0.000 0.712 146 K HN 0.411 nan 8.250 nan 0.000 0.441 147 I N 0.929 121.526 120.570 0.044 0.000 2.127 147 I HA -0.266 3.905 4.170 0.000 0.000 0.241 147 I C 2.142 178.328 176.117 0.116 0.000 1.075 147 I CA 1.481 62.831 61.300 0.084 0.000 1.334 147 I CB -0.834 37.268 38.000 0.170 0.000 1.040 147 I HN 0.165 nan 8.210 nan 0.000 0.405 148 I N 0.271 120.927 120.570 0.144 0.000 2.264 148 I HA -0.343 3.828 4.170 0.000 0.000 0.248 148 I C 2.393 178.573 176.117 0.105 0.000 1.111 148 I CA 1.329 62.723 61.300 0.155 0.000 1.382 148 I CB -0.385 37.691 38.000 0.128 0.000 1.060 148 I HN 0.358 nan 8.210 nan 0.000 0.418 149 Q N 0.454 120.298 119.800 0.074 0.000 2.369 149 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 149 Q C 1.725 177.752 176.000 0.046 0.000 0.963 149 Q CA 0.830 56.666 55.803 0.055 0.000 0.894 149 Q CB 0.053 28.818 28.738 0.045 0.000 0.965 149 Q HN 0.496 nan 8.270 nan 0.000 0.475 150 K N -0.054 120.374 120.400 0.045 0.000 2.393 150 K HA 0.128 4.448 4.320 0.000 0.000 0.193 150 K C 0.249 176.874 176.600 0.041 0.000 1.026 150 K CA 0.031 56.337 56.287 0.033 0.000 1.064 150 K CB 0.373 32.884 32.500 0.018 0.000 0.833 150 K HN 0.125 nan 8.250 nan 0.000 0.521 151 L N 2.196 123.458 121.223 0.064 0.000 2.453 151 L HA 0.197 4.537 4.340 0.000 0.000 0.261 151 L C -2.124 174.788 176.870 0.070 0.000 1.179 151 L CA -2.283 52.600 54.840 0.072 0.000 0.813 151 L CB -0.211 41.919 42.059 0.118 0.000 1.110 151 L HN -0.193 nan 8.230 nan 0.000 0.466 152 P HA 0.039 nan 4.420 nan 0.000 0.266 152 P C -0.190 177.165 177.300 0.092 0.000 1.195 152 P CA -0.025 63.116 63.100 0.068 0.000 0.768 152 P CB 0.444 32.181 31.700 0.062 0.000 0.838 153 K N 2.018 122.468 120.400 0.084 0.000 2.360 153 K HA -0.112 4.208 4.320 0.000 0.000 0.201 153 K C 1.431 178.124 176.600 0.154 0.000 1.046 153 K CA 1.123 57.468 56.287 0.096 0.000 0.945 153 K CB -0.089 32.456 32.500 0.075 0.000 0.750 153 K HN 0.372 nan 8.250 nan 0.000 0.464 154 R N 0.664 121.253 120.500 0.150 0.000 2.313 154 R HA 0.063 4.403 4.340 0.000 0.000 0.199 154 R C 0.015 176.453 176.300 0.230 0.000 0.958 154 R CA 0.028 56.232 56.100 0.173 0.000 1.047 154 R CB 0.216 30.571 30.300 0.092 0.000 0.955 154 R HN -0.076 nan 8.270 nan 0.000 0.481 155 V N 1.975 122.031 119.914 0.238 0.000 2.488 155 V HA 0.060 4.180 4.120 0.000 0.000 0.277 155 V C 0.385 176.706 176.094 0.378 0.000 1.046 155 V CA 0.028 62.492 62.300 0.273 0.000 0.986 155 V CB 0.772 32.731 31.823 0.227 0.000 0.989 155 V HN 0.246 nan 8.190 nan 0.000 0.475 156 H N 4.467 123.619 119.070 0.137 0.000 2.616 156 H HA 0.586 5.142 4.556 0.000 0.000 0.353 156 H C -0.967 174.425 175.328 0.106 0.000 1.170 156 H CA -1.022 55.092 56.048 0.110 0.000 1.212 156 H CB 2.457 32.270 29.762 0.086 0.000 1.653 156 H HN 0.352 nan 8.280 nan 0.000 0.537 157 I N 2.300 122.946 120.570 0.126 0.000 2.447 157 I HA 0.111 4.281 4.170 0.000 0.000 0.287 157 I C -0.127 176.028 176.117 0.063 0.000 1.023 157 I CA -0.372 60.940 61.300 0.021 0.000 1.083 157 I CB 1.459 39.438 38.000 -0.036 0.000 1.245 157 I HN 0.550 nan 8.210 nan 0.000 0.434 158 N N 6.145 124.890 118.700 0.075 0.000 2.443 158 N HA 0.389 5.129 4.740 0.000 0.000 0.269 158 N C -1.396 174.200 175.510 0.143 0.000 0.985 158 N CA -0.318 52.802 53.050 0.117 0.000 0.921 158 N CB 2.249 40.804 38.487 0.114 0.000 1.195 158 N HN 0.262 nan 8.380 nan 0.000 0.492 159 V N 4.631 124.648 119.914 0.171 0.000 2.385 159 V HA 0.373 4.493 4.120 0.000 0.000 0.269 159 V C 0.387 176.620 176.094 0.231 0.000 1.043 159 V CA -0.414 62.013 62.300 0.211 0.000 0.906 159 V CB 0.483 32.437 31.823 0.218 0.000 0.995 159 V HN 0.539 nan 8.190 nan 0.000 0.467 160 R N 3.222 123.861 120.500 0.232 0.000 2.445 160 R HA 0.663 5.003 4.340 0.000 0.000 0.308 160 R C 0.267 176.584 176.300 0.028 0.000 0.961 160 R CA -0.452 55.724 56.100 0.128 0.000 0.862 160 R CB 2.125 32.467 30.300 0.070 0.000 1.144 160 R HN 0.837 nan 8.270 nan 0.000 0.447 161 G N 2.408 111.124 108.800 -0.140 0.000 2.371 161 G HA2 0.657 4.617 3.960 0.000 0.000 0.326 161 G HA3 0.657 4.617 3.960 0.000 0.000 0.326 161 G C -1.026 173.577 174.900 -0.495 0.000 1.127 161 G CA -0.301 44.713 45.100 -0.142 0.000 0.885 161 G HN 0.361 nan 8.290 nan 0.000 0.477 162 F N -0.398 119.600 119.950 0.080 0.000 2.643 162 F HA 0.723 5.250 4.527 -0.000 0.000 0.314 162 F C 0.465 176.255 175.800 -0.017 0.000 1.096 162 F CA -0.730 57.293 58.000 0.038 0.000 0.953 162 F CB 2.811 41.835 39.000 0.040 0.000 1.345 162 F HN 0.678 nan 8.300 nan 0.000 0.468 163 T N -2.536 112.116 114.554 0.163 0.000 2.865 163 T HA 0.552 4.902 4.350 0.000 0.000 0.294 163 T C -0.899 173.818 174.700 0.029 0.000 1.119 163 T CA -0.865 61.279 62.100 0.073 0.000 1.007 163 T CB 1.970 70.889 68.868 0.084 0.000 1.225 163 T HN 0.583 nan 8.240 nan 0.000 0.515 164 D N 0.190 120.600 120.400 0.017 0.000 2.348 164 D HA 0.197 4.837 4.640 0.000 0.000 0.272 164 D C 0.379 176.588 176.300 -0.151 0.000 1.237 164 D CA -0.141 53.840 54.000 -0.032 0.000 1.042 164 D CB -0.055 40.752 40.800 0.011 0.000 1.117 164 D HN 0.684 nan 8.370 nan 0.000 0.548 165 D N -2.652 117.673 120.400 -0.125 0.000 2.462 165 D HA 0.066 4.706 4.640 0.000 0.000 0.221 165 D C -0.105 176.198 176.300 0.004 0.000 1.173 165 D CA -0.403 53.480 54.000 -0.194 0.000 0.831 165 D CB -0.883 39.834 40.800 -0.138 0.000 1.001 165 D HN 0.387 nan 8.370 nan 0.000 0.499 166 T N -1.161 113.453 114.554 0.101 0.000 2.928 166 T HA 0.294 4.644 4.350 0.000 0.000 0.305 166 T C -2.301 172.532 174.700 0.222 0.000 1.035 166 T CA -1.325 60.856 62.100 0.135 0.000 1.145 166 T CB 0.681 69.613 68.868 0.108 0.000 0.963 166 T HN -0.139 nan 8.240 nan 0.000 0.545 167 P HA 0.123 nan 4.420 nan 0.000 0.266 167 P C 0.052 177.387 177.300 0.057 0.000 1.193 167 P CA -0.155 63.010 63.100 0.108 0.000 0.770 167 P CB 0.312 32.053 31.700 0.069 0.000 0.836 168 L N 1.988 123.208 121.223 -0.004 0.000 2.912 168 L HA 0.187 4.528 4.340 0.000 0.000 0.240 168 L C 0.772 177.651 176.870 0.014 0.000 1.262 168 L CA -0.406 54.418 54.840 -0.026 0.000 1.058 168 L CB 0.136 42.120 42.059 -0.126 0.000 1.383 168 L HN 0.204 nan 8.230 nan 0.000 0.512 169 V N 1.147 121.075 119.914 0.023 0.000 3.133 169 V HA 0.283 4.403 4.120 0.000 0.000 0.305 169 V C 1.307 177.417 176.094 0.026 0.000 1.084 169 V CA 0.809 63.122 62.300 0.022 0.000 1.089 169 V CB 1.260 33.096 31.823 0.022 0.000 1.073 169 V HN 0.607 nan 8.190 nan 0.000 0.477 170 K N 1.567 121.977 120.400 0.017 0.000 3.088 170 K HA -0.177 4.143 4.320 0.000 0.000 0.273 170 K C 0.223 176.835 176.600 0.020 0.000 1.111 170 K CA 1.933 58.230 56.287 0.017 0.000 0.803 170 K CB -2.924 29.590 32.500 0.024 0.000 1.226 170 K HN 2.073 nan 8.250 nan 0.000 0.485 171 T N -4.775 109.788 114.554 0.014 0.000 2.868 171 T HA 0.624 4.974 4.350 0.000 0.000 0.306 171 T C 0.752 175.411 174.700 -0.068 0.000 1.224 171 T CA -0.102 62.007 62.100 0.014 0.000 1.012 171 T CB 1.721 70.669 68.868 0.133 0.000 1.221 171 T HN 0.803 nan 8.240 nan 0.000 0.499 172 R N 0.152 120.510 120.500 -0.237 0.000 2.236 172 R HA 0.183 4.523 4.340 0.000 0.000 0.208 172 R C -0.419 175.663 176.300 -0.364 0.000 1.036 172 R CA 0.261 56.146 56.100 -0.358 0.000 1.001 172 R CB -0.446 29.545 30.300 -0.515 0.000 0.896 172 R HN 0.453 nan 8.270 nan 0.000 0.464 173 F N 1.975 121.898 119.950 -0.045 0.000 2.427 173 F HA 0.279 4.806 4.527 0.000 0.000 0.352 173 F C 0.943 176.703 175.800 -0.067 0.000 1.100 173 F CA -0.723 57.243 58.000 -0.057 0.000 1.191 173 F CB 1.562 40.514 39.000 -0.080 0.000 1.128 173 F HN -0.213 nan 8.300 nan 0.000 0.533 174 K N 0.669 121.140 120.400 0.117 0.000 2.426 174 K HA 0.104 4.424 4.320 0.000 0.000 0.193 174 K C -0.041 176.588 176.600 0.050 0.000 1.028 174 K CA 0.198 56.519 56.287 0.057 0.000 1.047 174 K CB 0.183 32.707 32.500 0.039 0.000 0.821 174 K HN 0.604 nan 8.250 nan 0.000 0.513 175 S N -2.006 113.728 115.700 0.056 0.000 2.588 175 S HA 0.266 4.736 4.470 0.000 0.000 0.269 175 S C 0.013 174.568 174.600 -0.074 0.000 1.157 175 S CA -0.928 57.288 58.200 0.026 0.000 0.824 175 S CB 0.802 64.092 63.200 0.151 0.000 1.126 175 S HN 0.135 nan 8.310 nan 0.000 0.464 176 H N -0.166 118.895 119.070 -0.015 0.000 2.491 176 H HA 0.089 4.645 4.556 0.000 0.000 0.290 176 H C 0.960 176.196 175.328 -0.154 0.000 1.050 176 H CA 2.158 58.133 56.048 -0.123 0.000 1.309 176 H CB -0.347 29.315 29.762 -0.168 0.000 1.392 176 H HN 0.664 nan 8.280 nan 0.000 0.554 177 Y N 0.915 121.246 120.300 0.052 0.000 2.224 177 Y HA -0.195 4.355 4.550 0.000 0.000 0.289 177 Y C 2.361 178.241 175.900 -0.033 0.000 1.146 177 Y CA 1.197 59.293 58.100 -0.006 0.000 1.182 177 Y CB 0.082 38.532 38.460 -0.016 0.000 0.983 177 Y HN 0.295 nan 8.280 nan 0.000 0.524 178 E N -0.282 119.993 120.200 0.124 0.000 2.031 178 E HA -0.239 4.111 4.350 0.000 0.000 0.193 178 E C 2.044 178.586 176.600 -0.098 0.000 0.994 178 E CA 1.263 57.714 56.400 0.086 0.000 0.800 178 E CB -0.359 29.468 29.700 0.210 0.000 0.752 178 E HN 0.252 nan 8.360 nan 0.000 0.447 179 L N 1.143 122.130 121.223 -0.394 0.000 2.012 179 L HA -0.167 4.173 4.340 0.000 0.000 0.210 179 L C 2.219 178.843 176.870 -0.411 0.000 1.073 179 L CA 2.151 56.509 54.840 -0.803 0.000 0.748 179 L CB -0.852 40.693 42.059 -0.856 0.000 0.891 179 L HN 0.054 nan 8.230 nan 0.000 0.431 180 A N -0.737 121.949 122.820 -0.223 0.000 1.902 180 A HA -0.116 4.204 4.320 0.000 0.000 0.217 180 A C 2.447 179.999 177.584 -0.053 0.000 1.181 180 A CA 1.961 53.915 52.037 -0.138 0.000 0.623 180 A CB -1.146 17.792 19.000 -0.103 0.000 0.818 180 A HN 0.573 nan 8.150 nan 0.000 0.443 181 A N 0.145 122.978 122.820 0.022 0.000 1.877 181 A HA -0.208 4.112 4.320 0.000 0.000 0.216 181 A C 2.002 179.630 177.584 0.073 0.000 1.186 181 A CA 1.606 53.732 52.037 0.148 0.000 0.620 181 A CB -0.747 18.365 19.000 0.186 0.000 0.822 181 A HN 0.620 nan 8.150 nan 0.000 0.443 182 N N -0.621 118.085 118.700 0.009 0.000 2.149 182 N HA -0.163 4.577 4.740 0.000 0.000 0.188 182 N C 1.996 177.496 175.510 -0.017 0.000 1.019 182 N CA 1.374 54.445 53.050 0.035 0.000 0.857 182 N CB -0.206 38.324 38.487 0.072 0.000 0.997 182 N HN 0.491 nan 8.380 nan 0.000 0.426 183 R N 0.734 121.149 120.500 -0.142 0.000 2.062 183 R HA -0.009 4.332 4.340 0.000 0.000 0.231 183 R C 2.373 178.670 176.300 -0.004 0.000 1.136 183 R CA 1.355 57.326 56.100 -0.215 0.000 0.948 183 R CB -0.275 29.717 30.300 -0.513 0.000 0.845 183 R HN 0.155 nan 8.270 nan 0.000 0.430 184 A N 0.354 123.199 122.820 0.041 0.000 1.873 184 A HA -0.222 4.098 4.320 0.000 0.000 0.215 184 A C 2.010 179.601 177.584 0.011 0.000 1.186 184 A CA 1.302 53.416 52.037 0.128 0.000 0.616 184 A CB -0.843 18.302 19.000 0.242 0.000 0.823 184 A HN 0.485 nan 8.150 nan 0.000 0.442 185 Y N 0.764 120.845 120.300 -0.365 0.000 2.151 185 Y HA -0.247 4.303 4.550 0.000 0.000 0.284 185 Y C 2.398 178.125 175.900 -0.289 0.000 1.166 185 Y CA 2.207 59.903 58.100 -0.674 0.000 1.163 185 Y CB -0.408 37.538 38.460 -0.856 0.000 0.974 185 Y HN 0.276 nan 8.280 nan 0.000 0.511 186 R N -0.904 119.392 120.500 -0.339 0.000 2.115 186 R HA -0.077 4.263 4.340 0.000 0.000 0.226 186 R C 2.254 178.422 176.300 -0.220 0.000 1.100 186 R CA 1.279 57.181 56.100 -0.331 0.000 0.980 186 R CB -0.423 29.812 30.300 -0.107 0.000 0.875 186 R HN 0.261 nan 8.270 nan 0.000 0.445 187 V N 1.254 121.104 119.914 -0.108 0.000 2.358 187 V HA -0.261 3.859 4.120 0.000 0.000 0.246 187 V C 2.314 178.336 176.094 -0.121 0.000 1.047 187 V CA 1.753 63.979 62.300 -0.123 0.000 1.035 187 V CB -0.352 31.440 31.823 -0.053 0.000 0.658 187 V HN 0.383 nan 8.190 nan 0.000 0.452 188 M N -0.132 119.408 119.600 -0.101 0.000 2.159 188 M HA -0.229 4.251 4.480 0.000 0.000 0.263 188 M C 2.243 178.461 176.300 -0.136 0.000 1.063 188 M CA 2.031 57.292 55.300 -0.064 0.000 1.110 188 M CB -0.181 32.421 32.600 0.003 0.000 1.374 188 M HN 0.249 nan 8.290 nan 0.000 0.411 189 K N -0.403 119.827 120.400 -0.284 0.000 2.097 189 K HA -0.082 4.238 4.320 0.000 0.000 0.205 189 K C 1.500 177.981 176.600 -0.197 0.000 1.050 189 K CA 1.282 57.393 56.287 -0.292 0.000 0.938 189 K CB 0.024 32.215 32.500 -0.514 0.000 0.718 189 K HN 0.288 nan 8.250 nan 0.000 0.442 190 V N 1.571 121.380 119.914 -0.175 0.000 2.358 190 V HA -0.225 3.895 4.120 0.000 0.000 0.246 190 V C 2.224 178.302 176.094 -0.026 0.000 1.047 190 V CA 1.449 63.672 62.300 -0.129 0.000 1.035 190 V CB -0.378 31.388 31.823 -0.095 0.000 0.658 190 V HN 0.305 nan 8.190 nan 0.000 0.452 191 L N -0.561 120.665 121.223 0.005 0.000 2.042 191 L HA -0.217 4.123 4.340 0.000 0.000 0.210 191 L C 2.379 179.281 176.870 0.053 0.000 1.076 191 L CA 1.790 56.676 54.840 0.076 0.000 0.749 191 L CB -0.529 41.557 42.059 0.045 0.000 0.893 191 L HN 0.257 nan 8.230 nan 0.000 0.432 192 I N -0.758 119.804 120.570 -0.013 0.000 2.286 192 I HA -0.320 3.850 4.170 0.000 0.000 0.248 192 I C 2.702 178.790 176.117 -0.049 0.000 1.115 192 I CA 1.227 62.514 61.300 -0.023 0.000 1.392 192 I CB -0.250 37.726 38.000 -0.040 0.000 1.065 192 I HN 0.397 nan 8.210 nan 0.000 0.418 193 Q N 0.238 119.966 119.800 -0.119 0.000 2.170 193 Q HA -0.205 4.136 4.340 0.000 0.000 0.203 193 Q C 1.574 177.425 176.000 -0.248 0.000 0.976 193 Q CA 1.552 57.224 55.803 -0.219 0.000 0.858 193 Q CB 0.004 28.531 28.738 -0.352 0.000 0.907 193 Q HN 0.572 nan 8.270 nan 0.000 0.433 194 Y N -1.387 118.895 120.300 -0.031 0.000 2.502 194 Y HA 0.126 4.676 4.550 0.000 0.000 0.295 194 Y C 1.342 177.236 175.900 -0.009 0.000 1.193 194 Y CA 0.249 58.338 58.100 -0.018 0.000 1.295 194 Y CB 0.740 39.190 38.460 -0.017 0.000 1.059 194 Y HN 0.341 nan 8.280 nan 0.000 0.514 195 G N -0.533 108.325 108.800 0.096 0.000 2.179 195 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 195 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 195 G C -0.011 174.921 174.900 0.054 0.000 0.990 195 G CA -0.068 45.070 45.100 0.064 0.000 0.646 195 G HN 0.054 nan 8.290 nan 0.000 0.517 196 V N 1.980 121.931 119.914 0.062 0.000 2.655 196 V HA 0.190 4.310 4.120 0.000 0.000 0.300 196 V C 1.100 177.206 176.094 0.020 0.000 1.044 196 V CA -0.339 61.986 62.300 0.043 0.000 1.095 196 V CB 1.336 33.188 31.823 0.049 0.000 0.952 196 V HN 0.460 nan 8.190 nan 0.000 0.485 197 N N 5.539 124.243 118.700 0.008 0.000 2.497 197 N HA 0.108 4.848 4.740 0.000 0.000 0.268 197 N C -1.679 173.824 175.510 -0.012 0.000 1.171 197 N CA -1.300 51.749 53.050 -0.003 0.000 0.948 197 N CB 1.843 40.325 38.487 -0.008 0.000 1.069 197 N HN 0.334 nan 8.380 nan 0.000 0.460 198 P HA -0.130 nan 4.420 nan 0.000 0.217 198 P C 0.894 178.193 177.300 -0.003 0.000 1.148 198 P CA 1.143 64.252 63.100 0.014 0.000 0.834 198 P CB 0.258 31.976 31.700 0.030 0.000 0.783 199 N N -0.537 118.151 118.700 -0.021 0.000 2.223 199 N HA -0.170 4.570 4.740 0.000 0.000 0.185 199 N C 1.461 176.850 175.510 -0.201 0.000 1.016 199 N CA 1.170 54.200 53.050 -0.032 0.000 0.863 199 N CB -0.422 38.067 38.487 0.003 0.000 0.983 199 N HN 0.203 nan 8.380 nan 0.000 0.429 200 Q N -0.819 118.798 119.800 -0.304 0.000 2.444 200 Q HA 0.181 4.521 4.340 0.000 0.000 0.206 200 Q C -0.402 175.436 176.000 -0.270 0.000 0.948 200 Q CA 0.242 55.691 55.803 -0.591 0.000 0.946 200 Q CB 0.474 29.018 28.738 -0.322 0.000 1.027 200 Q HN 0.358 nan 8.270 nan 0.000 0.513 201 L N -0.017 121.155 121.223 -0.084 0.000 2.370 201 L HA 0.512 4.852 4.340 0.000 0.000 0.266 201 L C -0.425 176.503 176.870 0.097 0.000 1.002 201 L CA -0.692 54.167 54.840 0.031 0.000 0.818 201 L CB 2.233 44.320 42.059 0.047 0.000 1.325 201 L HN -0.041 nan 8.230 nan 0.000 0.418 202 S N 0.660 116.440 115.700 0.134 0.000 2.625 202 S HA 0.785 5.255 4.470 0.000 0.000 0.271 202 S C -1.108 173.633 174.600 0.235 0.000 1.161 202 S CA -0.828 57.462 58.200 0.150 0.000 0.820 202 S CB 2.038 65.271 63.200 0.055 0.000 1.137 202 S HN 0.463 nan 8.310 nan 0.000 0.470 203 F N -0.979 119.015 119.950 0.072 0.000 2.588 203 F HA 0.950 5.477 4.527 0.000 0.000 0.314 203 F C -0.813 175.010 175.800 0.038 0.000 1.069 203 F CA -0.770 57.275 58.000 0.075 0.000 0.931 203 F CB 1.695 40.764 39.000 0.115 0.000 1.260 203 F HN 0.610 nan 8.300 nan 0.000 0.465 204 S N 0.935 116.682 115.700 0.079 0.000 2.540 204 S HA 0.587 5.057 4.470 0.000 0.000 0.275 204 S C -1.309 173.288 174.600 -0.005 0.000 1.123 204 S CA -0.870 57.279 58.200 -0.084 0.000 0.907 204 S CB 1.705 64.889 63.200 -0.026 0.000 1.081 204 S HN 0.870 nan 8.310 nan 0.000 0.476 205 S N 1.055 116.681 115.700 -0.123 0.000 2.437 205 S HA 0.556 5.026 4.470 0.000 0.000 0.305 205 S C -0.792 173.655 174.600 -0.255 0.000 1.109 205 S CA -0.417 57.741 58.200 -0.071 0.000 1.099 205 S CB 0.311 63.560 63.200 0.081 0.000 1.004 205 S HN 0.694 nan 8.310 nan 0.000 0.475 206 Y N 3.723 123.864 120.300 -0.264 0.000 2.481 206 Y HA 0.320 4.870 4.550 -0.000 0.000 0.247 206 Y C 1.784 177.504 175.900 -0.300 0.000 1.151 206 Y CA 0.334 58.307 58.100 -0.212 0.000 1.238 206 Y CB 0.259 38.461 38.460 -0.431 0.000 1.179 206 Y HN 1.066 nan 8.280 nan 0.000 0.524 207 G N 0.981 109.562 108.800 -0.364 0.000 2.582 207 G HA2 -0.406 3.555 3.960 0.000 0.000 0.288 207 G HA3 -0.406 3.555 3.960 0.000 0.000 0.288 207 G C 1.211 175.966 174.900 -0.242 0.000 1.247 207 G CA 0.641 45.380 45.100 -0.601 0.000 0.972 207 G HN 0.556 nan 8.290 nan 0.000 0.557 208 S N -0.088 115.425 115.700 -0.312 0.000 2.603 208 S HA 0.304 4.774 4.470 0.000 0.000 0.220 208 S C 1.332 175.871 174.600 -0.101 0.000 0.967 208 S CA 1.455 59.513 58.200 -0.235 0.000 0.920 208 S CB -0.630 62.292 63.200 -0.463 0.000 0.773 208 S HN 2.022 nan 8.310 nan 0.000 0.529 209 T N 0.578 115.100 114.554 -0.052 0.000 2.788 209 T HA 0.282 4.632 4.350 0.000 0.000 0.287 209 T C 0.256 175.051 174.700 0.159 0.000 1.007 209 T CA -0.421 61.715 62.100 0.060 0.000 1.005 209 T CB -0.021 68.914 68.868 0.111 0.000 1.012 209 T HN 0.337 nan 8.240 nan 0.000 0.530 210 N N 0.052 118.817 118.700 0.107 0.000 2.740 210 N HA -0.098 4.642 4.740 0.000 0.000 0.248 210 N C -2.386 173.082 175.510 -0.071 0.000 1.062 210 N CA 0.517 53.599 53.050 0.054 0.000 0.704 210 N CB -1.722 36.846 38.487 0.136 0.000 0.968 210 N HN 0.666 nan 8.380 nan 0.000 0.547 211 P HA 0.086 nan 4.420 nan 0.000 0.269 211 P C 1.329 178.547 177.300 -0.137 0.000 1.215 211 P CA -0.270 62.770 63.100 -0.101 0.000 0.780 211 P CB 0.987 32.651 31.700 -0.059 0.000 0.898 212 I N 0.058 120.534 120.570 -0.156 0.000 2.731 212 I HA 0.112 4.282 4.170 0.000 0.000 0.260 212 I C 0.726 176.792 176.117 -0.085 0.000 1.138 212 I CA 0.550 61.765 61.300 -0.141 0.000 1.461 212 I CB 0.121 38.019 38.000 -0.170 0.000 1.128 212 I HN 0.404 nan 8.210 nan 0.000 0.438 213 A N 0.627 123.408 122.820 -0.066 0.000 2.485 213 A HA 0.724 5.044 4.320 0.000 0.000 0.292 213 A C -2.607 174.956 177.584 -0.036 0.000 1.147 213 A CA -1.469 50.542 52.037 -0.044 0.000 0.750 213 A CB 0.517 19.497 19.000 -0.034 0.000 1.331 213 A HN -0.057 nan 8.150 nan 0.000 0.419 214 P HA 0.089 nan 4.420 nan 0.000 0.268 214 P C -0.578 176.711 177.300 -0.018 0.000 1.208 214 P CA -0.084 63.004 63.100 -0.021 0.000 0.777 214 P CB 0.391 32.081 31.700 -0.016 0.000 0.875 215 N N 1.668 120.358 118.700 -0.018 0.000 2.575 215 N HA -0.013 4.727 4.740 0.000 0.000 0.275 215 N C 0.602 176.108 175.510 -0.007 0.000 1.202 215 N CA 0.098 53.139 53.050 -0.014 0.000 0.945 215 N CB -0.088 38.385 38.487 -0.023 0.000 1.247 215 N HN 0.511 nan 8.380 nan 0.000 0.510 216 D N -1.327 119.070 120.400 -0.005 0.000 2.277 216 D HA -0.043 4.597 4.640 0.000 0.000 0.209 216 D C 0.545 176.846 176.300 0.003 0.000 0.970 216 D CA 0.325 54.324 54.000 -0.002 0.000 0.874 216 D CB 0.063 40.861 40.800 -0.003 0.000 0.982 216 D HN 0.090 nan 8.370 nan 0.000 0.504 217 S N -0.827 114.875 115.700 0.003 0.000 2.568 217 S HA 0.370 4.840 4.470 0.000 0.000 0.293 217 S C 0.969 175.576 174.600 0.011 0.000 1.089 217 S CA -0.843 57.361 58.200 0.007 0.000 0.945 217 S CB 2.249 65.452 63.200 0.005 0.000 1.077 217 S HN 0.074 nan 8.310 nan 0.000 0.485 218 L N 1.294 122.527 121.223 0.015 0.000 2.011 218 L HA -0.236 4.105 4.340 0.000 0.000 0.225 218 L C 2.727 179.610 176.870 0.021 0.000 1.084 218 L CA 2.583 57.436 54.840 0.021 0.000 0.791 218 L CB -0.443 41.629 42.059 0.022 0.000 0.898 218 L HN 1.057 nan 8.230 nan 0.000 0.440 219 E N -0.426 119.783 120.200 0.016 0.000 2.085 219 E HA -0.267 4.083 4.350 0.000 0.000 0.194 219 E C 1.844 178.451 176.600 0.011 0.000 0.994 219 E CA 1.999 58.408 56.400 0.014 0.000 0.801 219 E CB -0.158 29.547 29.700 0.008 0.000 0.743 219 E HN 0.702 nan 8.360 nan 0.000 0.453 220 N N -0.279 118.424 118.700 0.006 0.000 2.216 220 N HA -0.081 4.659 4.740 0.000 0.000 0.183 220 N C 1.997 177.509 175.510 0.004 0.000 1.017 220 N CA 0.571 53.621 53.050 -0.000 0.000 0.861 220 N CB 0.022 38.506 38.487 -0.006 0.000 0.986 220 N HN 0.044 nan 8.380 nan 0.000 0.428 221 R N 0.371 120.877 120.500 0.011 0.000 2.096 221 R HA -0.091 4.249 4.340 0.000 0.000 0.240 221 R C 1.879 178.199 176.300 0.033 0.000 1.139 221 R CA 1.336 57.446 56.100 0.017 0.000 0.952 221 R CB -0.129 30.185 30.300 0.022 0.000 0.854 221 R HN 0.258 nan 8.270 nan 0.000 0.436 222 M N 0.752 120.377 119.600 0.041 0.000 2.279 222 M HA -0.145 4.335 4.480 0.000 0.000 0.264 222 M C 1.665 178.003 176.300 0.064 0.000 1.062 222 M CA 1.550 56.887 55.300 0.062 0.000 1.099 222 M CB -0.707 31.928 32.600 0.059 0.000 1.394 222 M HN 0.066 nan 8.290 nan 0.000 0.426 223 K N 0.135 120.556 120.400 0.034 0.000 2.209 223 K HA -0.095 4.225 4.320 0.000 0.000 0.204 223 K C 1.560 178.170 176.600 0.016 0.000 1.048 223 K CA 0.859 57.158 56.287 0.019 0.000 0.940 223 K CB -0.221 32.274 32.500 -0.009 0.000 0.729 223 K HN 0.378 nan 8.250 nan 0.000 0.451 224 N N 0.882 119.593 118.700 0.019 0.000 2.376 224 N HA -0.052 4.688 4.740 0.000 0.000 0.177 224 N C 0.172 175.735 175.510 0.088 0.000 1.024 224 N CA 0.494 53.551 53.050 0.012 0.000 0.893 224 N CB -0.030 38.454 38.487 -0.004 0.000 0.980 224 N HN 0.109 nan 8.380 nan 0.000 0.439 225 N N 2.626 121.398 118.700 0.120 0.000 2.671 225 N HA 0.010 4.750 4.740 0.000 0.000 0.274 225 N C 0.058 175.757 175.510 0.315 0.000 1.188 225 N CA 0.244 53.398 53.050 0.174 0.000 1.065 225 N CB 0.302 38.886 38.487 0.163 0.000 1.415 225 N HN 0.332 nan 8.380 nan 0.000 0.511 226 R N -0.750 119.957 120.500 0.344 0.000 2.752 226 R HA 0.514 4.854 4.340 0.000 0.000 0.271 226 R C -1.890 174.725 176.300 0.525 0.000 1.026 226 R CA -0.644 55.736 56.100 0.466 0.000 0.901 226 R CB 0.678 31.144 30.300 0.275 0.000 1.243 226 R HN -0.122 nan 8.270 nan 0.000 0.463 227 V N 1.012 121.262 119.914 0.561 0.000 2.604 227 V HA 0.460 4.580 4.120 0.000 0.000 0.305 227 V C -0.380 175.929 176.094 0.359 0.000 1.043 227 V CA -0.680 61.929 62.300 0.515 0.000 0.888 227 V CB 1.885 34.066 31.823 0.596 0.000 0.995 227 V HN 0.733 nan 8.190 nan 0.000 0.429 228 E N 3.871 124.291 120.200 0.366 0.000 2.227 228 E HA 0.561 4.911 4.350 0.000 0.000 0.268 228 E C -1.293 175.433 176.600 0.209 0.000 0.907 228 E CA -0.832 55.707 56.400 0.232 0.000 0.786 228 E CB 2.316 32.256 29.700 0.400 0.000 1.191 228 E HN 0.374 nan 8.360 nan 0.000 0.411 229 I N 2.930 123.502 120.570 0.002 0.000 2.339 229 I HA 0.299 4.469 4.170 0.000 0.000 0.290 229 I C -0.670 175.334 176.117 -0.189 0.000 0.994 229 I CA -0.379 60.863 61.300 -0.096 0.000 1.191 229 I CB 0.042 37.873 38.000 -0.282 0.000 1.343 229 I HN 0.422 nan 8.210 nan 0.000 0.458 230 F N 5.916 125.735 119.950 -0.220 0.000 2.436 230 F HA 0.493 5.020 4.527 -0.000 0.000 0.340 230 F C 0.000 175.651 175.800 -0.250 0.000 1.113 230 F CA -0.534 57.384 58.000 -0.136 0.000 1.022 230 F CB 1.315 40.317 39.000 0.004 0.000 1.128 230 F HN 0.166 nan 8.300 nan 0.000 0.466 231 F N 1.340 121.383 119.950 0.155 0.000 2.404 231 F HA 0.402 4.929 4.527 -0.000 0.000 0.339 231 F C 0.459 176.354 175.800 0.157 0.000 1.105 231 F CA -0.617 57.464 58.000 0.134 0.000 1.087 231 F CB 1.648 40.690 39.000 0.069 0.000 1.143 231 F HN 0.280 nan 8.300 nan 0.000 0.491 232 S N 2.546 118.436 115.700 0.317 0.000 2.474 232 S HA 0.616 5.086 4.470 0.000 0.000 0.321 232 S C -0.597 174.121 174.600 0.196 0.000 1.080 232 S CA -0.226 58.108 58.200 0.223 0.000 1.106 232 S CB 0.791 64.093 63.200 0.171 0.000 0.984 232 S HN 0.777 nan 8.310 nan 0.000 0.464 233 T N 3.224 117.866 114.554 0.148 0.000 2.982 233 T HA 0.414 4.764 4.350 0.000 0.000 0.321 233 T C -1.158 173.583 174.700 0.069 0.000 1.229 233 T CA -0.725 61.442 62.100 0.112 0.000 1.044 233 T CB 1.242 70.173 68.868 0.105 0.000 1.184 233 T HN 0.803 nan 8.240 nan 0.000 0.477 234 D N 2.710 123.141 120.400 0.051 0.000 2.393 234 D HA 0.435 5.075 4.640 0.000 0.000 0.246 234 D C 1.557 177.873 176.300 0.027 0.000 1.275 234 D CA 0.079 54.100 54.000 0.034 0.000 0.979 234 D CB 0.355 41.171 40.800 0.026 0.000 1.101 234 D HN 0.569 nan 8.370 nan 0.000 0.505 235 A N 0.466 123.297 122.820 0.018 0.000 1.898 235 A HA -0.207 4.113 4.320 0.000 0.000 0.216 235 A C 1.799 179.387 177.584 0.007 0.000 1.181 235 A CA 1.295 53.337 52.037 0.009 0.000 0.620 235 A CB -0.750 18.253 19.000 0.005 0.000 0.819 235 A HN 0.606 nan 8.150 nan 0.000 0.442 236 N N 0.476 119.183 118.700 0.011 0.000 2.396 236 N HA -0.077 4.663 4.740 0.000 0.000 0.180 236 N C 0.457 175.976 175.510 0.014 0.000 1.028 236 N CA 1.255 54.312 53.050 0.011 0.000 0.893 236 N CB -0.261 38.234 38.487 0.013 0.000 0.967 236 N HN 0.428 nan 8.380 nan 0.000 0.440 237 D N 0.197 120.608 120.400 0.019 0.000 2.346 237 D HA 0.056 4.696 4.640 0.000 0.000 0.206 237 D C 1.933 178.237 176.300 0.008 0.000 1.001 237 D CA -0.098 53.915 54.000 0.022 0.000 0.871 237 D CB 0.135 40.959 40.800 0.039 0.000 0.943 237 D HN 0.155 nan 8.370 nan 0.000 0.518 238 L N 0.998 122.222 121.223 0.001 0.000 2.079 238 L HA -0.208 4.132 4.340 0.000 0.000 0.210 238 L C 2.042 178.902 176.870 -0.017 0.000 1.081 238 L CA 1.415 56.242 54.840 -0.022 0.000 0.752 238 L CB -0.184 41.861 42.059 -0.022 0.000 0.896 238 L HN -0.015 nan 8.230 nan 0.000 0.433 239 S N -0.889 114.814 115.700 0.006 0.000 2.383 239 S HA -0.169 4.301 4.470 0.000 0.000 0.227 239 S C 1.883 176.515 174.600 0.054 0.000 1.026 239 S CA 0.964 59.193 58.200 0.047 0.000 0.981 239 S CB -0.377 62.842 63.200 0.032 0.000 0.818 239 S HN 0.443 nan 8.310 nan 0.000 0.472 240 K N 1.142 121.552 120.400 0.018 0.000 2.057 240 K HA 0.059 4.379 4.320 0.000 0.000 0.207 240 K C 2.055 178.643 176.600 -0.020 0.000 1.049 240 K CA 1.458 57.746 56.287 0.003 0.000 0.931 240 K CB -0.471 32.032 32.500 0.005 0.000 0.714 240 K HN 0.377 nan 8.250 nan 0.000 0.440 241 I N 0.232 120.774 120.570 -0.047 0.000 2.142 241 I HA -0.308 3.862 4.170 0.000 0.000 0.240 241 I C 2.567 178.621 176.117 -0.105 0.000 1.078 241 I CA 1.493 62.714 61.300 -0.132 0.000 1.343 241 I CB -0.446 37.380 38.000 -0.290 0.000 1.046 241 I HN 0.231 nan 8.210 nan 0.000 0.405 242 H N 0.510 119.490 119.070 -0.150 0.000 2.319 242 H HA -0.219 4.338 4.556 0.000 0.000 0.297 242 H C 2.456 177.748 175.328 -0.061 0.000 1.097 242 H CA 2.179 58.161 56.048 -0.110 0.000 1.285 242 H CB -0.215 29.497 29.762 -0.084 0.000 1.368 242 H HN 0.251 nan 8.280 nan 0.000 0.495 243 S N -0.769 114.836 115.700 -0.159 0.000 2.368 243 S HA -0.081 4.389 4.470 0.000 0.000 0.224 243 S C 2.334 176.856 174.600 -0.131 0.000 1.029 243 S CA 1.246 59.333 58.200 -0.188 0.000 0.988 243 S CB -0.461 62.690 63.200 -0.081 0.000 0.838 243 S HN 0.500 nan 8.310 nan 0.000 0.462 244 I N 1.084 121.606 120.570 -0.081 0.000 2.286 244 I HA -0.166 4.004 4.170 0.000 0.000 0.248 244 I C 2.222 178.314 176.117 -0.041 0.000 1.115 244 I CA 1.071 62.338 61.300 -0.055 0.000 1.392 244 I CB -0.253 37.729 38.000 -0.029 0.000 1.065 244 I HN 0.329 nan 8.210 nan 0.000 0.418 245 L N -0.033 121.173 121.223 -0.028 0.000 2.072 245 L HA -0.191 4.149 4.340 0.000 0.000 0.205 245 L C 2.114 179.045 176.870 0.101 0.000 1.079 245 L CA 1.113 56.012 54.840 0.099 0.000 0.752 245 L CB -0.567 41.536 42.059 0.074 0.000 0.906 245 L HN 0.202 nan 8.230 nan 0.000 0.436 246 D N 0.022 120.382 120.400 -0.066 0.000 2.104 246 D HA -0.183 4.457 4.640 0.000 0.000 0.194 246 D C 1.911 178.181 176.300 -0.051 0.000 0.994 246 D CA 1.087 55.038 54.000 -0.082 0.000 0.830 246 D CB -0.342 40.321 40.800 -0.227 0.000 0.959 246 D HN 0.190 nan 8.370 nan 0.000 0.452 247 N N 0.374 119.026 118.700 -0.081 0.000 2.364 247 N HA -0.147 4.593 4.740 0.000 0.000 0.183 247 N C 1.650 177.088 175.510 -0.119 0.000 1.022 247 N CA 0.662 53.662 53.050 -0.084 0.000 0.883 247 N CB 0.089 38.528 38.487 -0.080 0.000 0.965 247 N HN 0.245 nan 8.380 nan 0.000 0.438 248 E N -0.067 120.026 120.200 -0.179 0.000 2.075 248 E HA 0.046 4.396 4.350 0.000 0.000 0.190 248 E C 0.080 176.395 176.600 -0.475 0.000 0.969 248 E CA 0.794 56.957 56.400 -0.395 0.000 0.815 248 E CB -0.111 29.213 29.700 -0.627 0.000 0.776 248 E HN 0.147 nan 8.360 nan 0.000 0.457 249 F N 1.059 121.003 119.950 -0.011 0.000 2.974 249 F HA 0.424 4.952 4.527 0.000 0.000 0.292 249 F C -0.570 175.214 175.800 -0.027 0.000 1.209 249 F CA -0.206 57.788 58.000 -0.009 0.000 1.366 249 F CB -0.236 38.768 39.000 0.007 0.000 1.033 249 F HN -0.137 nan 8.300 nan 0.000 0.516 250 N N 0.066 118.797 118.700 0.052 0.000 2.405 250 N HA 0.428 5.168 4.740 0.000 0.000 0.274 250 N C -2.542 172.962 175.510 -0.010 0.000 1.170 250 N CA -1.341 51.724 53.050 0.025 0.000 0.848 250 N CB 2.144 40.639 38.487 0.013 0.000 1.629 250 N HN -0.138 nan 8.380 nan 0.000 0.481 251 P HA 0.000 nan 4.420 nan 0.000 0.216 251 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 251 P CB 0.000 31.693 31.700 -0.011 0.000 0.726