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_G DATA FIRST_RESID 119 DATA SEQUENCE GIDPFTFENA TSDAINQDMM LYIERIAKII QKLPKRVHIN VRGFTDDTPL DATA SEQUENCE VKTRFKSHYE LAANRAYRVM KVLIQYGVNP NQLSFSSYGS TNPIAPNDSL DATA SEQUENCE ENRMKNNRVE IFFSTDANDL SKIHSILDNE FNPH 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 3.961 3.960 0.001 0.000 0.244 119 G C 0.000 174.832 174.900 -0.114 0.000 0.946 119 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 120 I N 3.326 123.793 120.570 -0.173 0.000 2.330 120 I HA 0.444 4.615 4.170 0.001 0.000 0.289 120 I C -1.119 174.888 176.117 -0.184 0.000 1.001 120 I CA -1.553 59.579 61.300 -0.280 0.000 1.193 120 I CB 0.971 38.718 38.000 -0.421 0.000 1.345 120 I HN 0.032 nan 8.210 nan 0.000 0.461 121 D N 8.059 128.380 120.400 -0.133 0.000 2.304 121 D HA 0.351 4.992 4.640 0.001 0.000 0.247 121 D C -2.030 174.211 176.300 -0.099 0.000 1.089 121 D CA -1.005 52.933 54.000 -0.103 0.000 0.910 121 D CB 0.838 41.561 40.800 -0.129 0.000 1.199 121 D HN 0.215 nan 8.370 nan 0.000 0.426 122 P HA 0.105 nan 4.420 nan 0.000 0.275 122 P C -0.416 176.789 177.300 -0.158 0.000 1.270 122 P CA -0.269 62.715 63.100 -0.192 0.000 0.791 122 P CB 0.315 31.988 31.700 -0.045 0.000 1.089 123 F N -0.598 119.442 119.950 0.150 0.000 2.404 123 F HA 0.248 4.776 4.527 0.001 0.000 0.359 123 F C 0.972 176.774 175.800 0.004 0.000 1.134 123 F CA -0.011 58.032 58.000 0.071 0.000 1.160 123 F CB -0.515 38.475 39.000 -0.015 0.000 1.186 123 F HN -0.074 nan 8.300 nan 0.000 0.526 124 T N 4.445 119.061 114.554 0.103 0.000 2.799 124 T HA 0.442 4.793 4.350 0.001 0.000 0.286 124 T C -0.191 174.485 174.700 -0.039 0.000 0.973 124 T CA -0.292 61.865 62.100 0.095 0.000 1.035 124 T CB 0.415 69.327 68.868 0.072 0.000 0.932 124 T HN 0.134 nan 8.240 nan 0.000 0.469 125 F N 1.296 121.316 119.950 0.118 0.000 2.370 125 F HA 0.320 4.848 4.527 0.002 0.000 0.324 125 F C 1.683 177.529 175.800 0.076 0.000 1.116 125 F CA -0.631 57.428 58.000 0.098 0.000 1.123 125 F CB 0.899 39.953 39.000 0.090 0.000 1.238 125 F HN 0.536 nan 8.300 nan 0.000 0.536 126 E N 0.684 121.035 120.200 0.252 0.000 2.046 126 E HA -0.061 4.290 4.350 0.001 0.000 0.190 126 E C -0.289 176.396 176.600 0.141 0.000 0.982 126 E CA 1.190 57.678 56.400 0.147 0.000 0.800 126 E CB -0.141 29.637 29.700 0.129 0.000 0.756 126 E HN 0.656 nan 8.360 nan 0.000 0.449 127 N N -2.389 116.411 118.700 0.165 0.000 2.902 127 N HA 0.501 5.242 4.740 0.001 0.000 0.268 127 N C 0.183 175.768 175.510 0.126 0.000 1.450 127 N CA -0.146 52.979 53.050 0.125 0.000 0.819 127 N CB 0.697 39.245 38.487 0.101 0.000 1.540 127 N HN -0.061 nan 8.380 nan 0.000 0.545 128 A N -0.679 122.199 122.820 0.098 0.000 1.940 128 A HA -0.126 4.195 4.320 0.001 0.000 0.219 128 A C 1.578 179.210 177.584 0.080 0.000 1.176 128 A CA 2.346 54.434 52.037 0.086 0.000 0.631 128 A CB -1.381 17.668 19.000 0.082 0.000 0.814 128 A HN 0.887 nan 8.150 nan 0.000 0.446 129 T N -3.826 110.787 114.554 0.099 0.000 3.092 129 T HA 0.364 4.715 4.350 0.001 0.000 0.258 129 T C 0.455 175.250 174.700 0.157 0.000 1.031 129 T CA 0.473 62.649 62.100 0.127 0.000 0.925 129 T CB -0.101 68.861 68.868 0.157 0.000 1.036 129 T HN 0.252 nan 8.240 nan 0.000 0.544 130 S N 2.302 118.072 115.700 0.117 0.000 2.489 130 S HA 0.409 4.880 4.470 0.001 0.000 0.291 130 S C 0.097 174.734 174.600 0.061 0.000 1.151 130 S CA -0.618 57.676 58.200 0.158 0.000 1.082 130 S CB 0.845 64.164 63.200 0.198 0.000 1.019 130 S HN 0.473 nan 8.310 nan 0.000 0.492 131 D N 2.956 123.416 120.400 0.100 0.000 2.501 131 D HA 0.283 4.923 4.640 0.001 0.000 0.226 131 D C 0.405 176.884 176.300 0.299 0.000 1.198 131 D CA -0.348 53.655 54.000 0.005 0.000 0.830 131 D CB -0.047 40.737 40.800 -0.027 0.000 1.014 131 D HN 0.479 nan 8.370 nan 0.000 0.496 132 A N 0.650 123.662 122.820 0.320 0.000 2.425 132 A HA 0.501 4.822 4.320 0.001 0.000 0.249 132 A C 0.165 177.904 177.584 0.260 0.000 1.084 132 A CA -0.361 51.821 52.037 0.242 0.000 0.781 132 A CB 0.248 19.348 19.000 0.166 0.000 1.019 132 A HN 0.360 nan 8.150 nan 0.000 0.490 133 I N 3.482 124.129 120.570 0.128 0.000 2.388 133 I HA 0.134 4.305 4.170 0.001 0.000 0.281 133 I C 0.041 176.159 176.117 0.002 0.000 1.046 133 I CA -0.710 60.597 61.300 0.011 0.000 1.187 133 I CB 0.688 38.680 38.000 -0.013 0.000 1.351 133 I HN 0.887 nan 8.210 nan 0.000 0.472 134 N N 4.957 123.652 118.700 -0.009 0.000 2.294 134 N HA -0.032 4.709 4.740 0.001 0.000 0.248 134 N C 0.760 176.278 175.510 0.014 0.000 1.300 134 N CA -0.090 52.966 53.050 0.011 0.000 0.925 134 N CB 0.557 39.053 38.487 0.015 0.000 1.188 134 N HN 0.526 nan 8.380 nan 0.000 0.512 135 Q N -0.935 118.879 119.800 0.024 0.000 2.096 135 Q HA -0.188 4.152 4.340 0.001 0.000 0.204 135 Q C 0.556 176.580 176.000 0.040 0.000 0.982 135 Q CA 1.714 57.536 55.803 0.032 0.000 0.850 135 Q CB -0.103 28.651 28.738 0.027 0.000 0.901 135 Q HN 0.618 nan 8.270 nan 0.000 0.422 136 D N 0.055 120.477 120.400 0.036 0.000 2.144 136 D HA -0.169 4.472 4.640 0.001 0.000 0.200 136 D C 1.857 178.216 176.300 0.098 0.000 0.978 136 D CA 0.996 55.027 54.000 0.051 0.000 0.833 136 D CB -0.101 40.717 40.800 0.029 0.000 0.961 136 D HN 0.356 nan 8.370 nan 0.000 0.470 137 M N 0.119 119.762 119.600 0.073 0.000 2.099 137 M HA -0.160 4.321 4.480 0.001 0.000 0.262 137 M C 2.069 178.409 176.300 0.067 0.000 1.067 137 M CA 1.056 56.413 55.300 0.096 0.000 1.124 137 M CB 0.068 32.636 32.600 -0.054 0.000 1.353 137 M HN -0.112 nan 8.290 nan 0.000 0.410 138 M N 0.259 119.885 119.600 0.042 0.000 2.106 138 M HA -0.227 4.254 4.480 0.001 0.000 0.259 138 M C 2.101 178.463 176.300 0.104 0.000 1.068 138 M CA 1.845 57.199 55.300 0.089 0.000 1.100 138 M CB -1.417 31.250 32.600 0.111 0.000 1.351 138 M HN 0.365 nan 8.290 nan 0.000 0.404 139 L N -1.935 119.335 121.223 0.078 0.000 2.109 139 L HA -0.214 4.127 4.340 0.001 0.000 0.207 139 L C 2.521 179.466 176.870 0.125 0.000 1.086 139 L CA 0.867 55.728 54.840 0.035 0.000 0.760 139 L CB -0.841 41.241 42.059 0.039 0.000 0.910 139 L HN 0.171 nan 8.230 nan 0.000 0.437 140 Y N 0.778 121.125 120.300 0.077 0.000 2.242 140 Y HA -0.169 4.382 4.550 0.001 0.000 0.291 140 Y C 2.259 178.332 175.900 0.288 0.000 1.137 140 Y CA 1.022 59.241 58.100 0.199 0.000 1.181 140 Y CB -0.243 38.381 38.460 0.273 0.000 0.989 140 Y HN 0.047 nan 8.280 nan 0.000 0.527 141 I N 0.014 120.619 120.570 0.058 0.000 2.252 141 I HA -0.267 3.904 4.170 0.001 0.000 0.245 141 I C 2.501 178.610 176.117 -0.013 0.000 1.102 141 I CA 1.746 62.964 61.300 -0.137 0.000 1.385 141 I CB -0.471 37.332 38.000 -0.329 0.000 1.064 141 I HN 0.221 nan 8.210 nan 0.000 0.414 142 E N 1.361 121.487 120.200 -0.123 0.000 2.085 142 E HA -0.294 4.057 4.350 0.001 0.000 0.194 142 E C 2.366 178.862 176.600 -0.174 0.000 0.994 142 E CA 1.266 57.398 56.400 -0.447 0.000 0.801 142 E CB 0.008 29.190 29.700 -0.863 0.000 0.743 142 E HN 0.308 nan 8.360 nan 0.000 0.453 143 R N 0.103 120.581 120.500 -0.037 0.000 2.073 143 R HA -0.137 4.203 4.340 0.001 0.000 0.234 143 R C 2.316 178.681 176.300 0.108 0.000 1.134 143 R CA 1.483 57.611 56.100 0.046 0.000 0.952 143 R CB -0.104 30.306 30.300 0.183 0.000 0.850 143 R HN 0.229 nan 8.270 nan 0.000 0.433 144 I N 0.920 121.573 120.570 0.138 0.000 2.202 144 I HA -0.183 3.987 4.170 0.001 0.000 0.242 144 I C 2.528 178.725 176.117 0.133 0.000 1.091 144 I CA 1.459 62.862 61.300 0.171 0.000 1.368 144 I CB -1.581 36.508 38.000 0.149 0.000 1.058 144 I HN 0.266 nan 8.210 nan 0.000 0.410 145 A N 1.181 124.058 122.820 0.094 0.000 1.927 145 A HA -0.316 4.005 4.320 0.001 0.000 0.220 145 A C 2.433 180.060 177.584 0.071 0.000 1.185 145 A CA 2.524 54.615 52.037 0.091 0.000 0.639 145 A CB -0.719 18.361 19.000 0.133 0.000 0.820 145 A HN 0.498 nan 8.150 nan 0.000 0.451 146 K N -0.644 119.780 120.400 0.040 0.000 2.057 146 K HA -0.109 4.212 4.320 0.001 0.000 0.207 146 K C 1.754 178.385 176.600 0.051 0.000 1.049 146 K CA 1.566 57.868 56.287 0.024 0.000 0.931 146 K CB -0.252 32.237 32.500 -0.018 0.000 0.714 146 K HN 0.317 nan 8.250 nan 0.000 0.440 147 I N 1.786 122.410 120.570 0.089 0.000 2.127 147 I HA -0.269 3.902 4.170 0.001 0.000 0.241 147 I C 2.361 178.563 176.117 0.142 0.000 1.075 147 I CA 1.430 62.809 61.300 0.132 0.000 1.334 147 I CB -0.891 37.252 38.000 0.238 0.000 1.040 147 I HN 0.280 nan 8.210 nan 0.000 0.405 148 I N 0.393 121.054 120.570 0.152 0.000 2.208 148 I HA -0.343 3.828 4.170 0.001 0.000 0.245 148 I C 2.471 178.651 176.117 0.105 0.000 1.097 148 I CA 1.392 62.782 61.300 0.150 0.000 1.363 148 I CB -0.422 37.646 38.000 0.115 0.000 1.051 148 I HN 0.346 nan 8.210 nan 0.000 0.413 149 Q N 0.506 120.353 119.800 0.077 0.000 2.364 149 Q HA -0.146 4.195 4.340 0.001 0.000 0.207 149 Q C 1.902 177.932 176.000 0.050 0.000 0.970 149 Q CA 0.899 56.735 55.803 0.055 0.000 0.888 149 Q CB 0.029 28.793 28.738 0.045 0.000 0.951 149 Q HN 0.502 nan 8.270 nan 0.000 0.469 150 K N 0.065 120.498 120.400 0.055 0.000 2.365 150 K HA 0.074 4.395 4.320 0.001 0.000 0.197 150 K C 0.443 177.075 176.600 0.053 0.000 1.042 150 K CA 0.131 56.445 56.287 0.045 0.000 0.987 150 K CB 0.204 32.726 32.500 0.037 0.000 0.779 150 K HN 0.144 nan 8.250 nan 0.000 0.484 151 L N 2.351 123.619 121.223 0.076 0.000 2.464 151 L HA 0.124 4.465 4.340 0.001 0.000 0.264 151 L C -2.090 174.825 176.870 0.075 0.000 1.199 151 L CA -2.144 52.746 54.840 0.085 0.000 0.818 151 L CB -0.386 41.754 42.059 0.134 0.000 1.102 151 L HN -0.146 nan 8.230 nan 0.000 0.473 152 P HA 0.053 nan 4.420 nan 0.000 0.268 152 P C -0.037 177.317 177.300 0.089 0.000 1.204 152 P CA -0.225 62.919 63.100 0.072 0.000 0.768 152 P CB 0.427 32.167 31.700 0.067 0.000 0.842 153 K N 2.694 123.140 120.400 0.076 0.000 2.127 153 K HA -0.249 4.072 4.320 0.001 0.000 0.212 153 K C 1.465 178.145 176.600 0.133 0.000 1.050 153 K CA 1.687 58.022 56.287 0.080 0.000 0.929 153 K CB -0.380 32.160 32.500 0.067 0.000 0.715 153 K HN 0.424 nan 8.250 nan 0.000 0.457 154 R N 1.040 121.628 120.500 0.147 0.000 2.323 154 R HA 0.061 4.402 4.340 0.001 0.000 0.198 154 R C 0.031 176.489 176.300 0.264 0.000 0.988 154 R CA 0.060 56.275 56.100 0.191 0.000 1.041 154 R CB 0.090 30.456 30.300 0.110 0.000 0.926 154 R HN -0.033 nan 8.270 nan 0.000 0.476 155 V N 2.154 122.217 119.914 0.247 0.000 2.455 155 V HA 0.078 4.199 4.120 0.001 0.000 0.273 155 V C 0.342 176.642 176.094 0.343 0.000 1.045 155 V CA -0.101 62.367 62.300 0.280 0.000 0.976 155 V CB 0.720 32.685 31.823 0.236 0.000 0.993 155 V HN 0.241 nan 8.190 nan 0.000 0.475 156 H N 4.624 123.770 119.070 0.127 0.000 2.616 156 H HA 0.573 5.130 4.556 0.001 0.000 0.353 156 H C -0.967 174.415 175.328 0.089 0.000 1.170 156 H CA -1.040 55.067 56.048 0.099 0.000 1.212 156 H CB 2.513 32.323 29.762 0.081 0.000 1.653 156 H HN 0.352 nan 8.280 nan 0.000 0.537 157 I N 2.163 122.809 120.570 0.127 0.000 2.436 157 I HA 0.099 4.270 4.170 0.001 0.000 0.289 157 I C 0.109 176.268 176.117 0.069 0.000 1.010 157 I CA -0.409 60.895 61.300 0.006 0.000 1.098 157 I CB 1.320 39.282 38.000 -0.063 0.000 1.266 157 I HN 0.560 nan 8.210 nan 0.000 0.434 158 N N 5.917 124.668 118.700 0.084 0.000 2.424 158 N HA 0.362 5.103 4.740 0.001 0.000 0.271 158 N C -1.205 174.392 175.510 0.144 0.000 0.985 158 N CA -0.352 52.773 53.050 0.124 0.000 0.921 158 N CB 1.935 40.495 38.487 0.122 0.000 1.149 158 N HN 0.276 nan 8.380 nan 0.000 0.492 159 V N 4.901 124.918 119.914 0.171 0.000 2.368 159 V HA 0.326 4.447 4.120 0.001 0.000 0.266 159 V C 0.456 176.686 176.094 0.227 0.000 1.045 159 V CA -0.414 62.011 62.300 0.209 0.000 0.899 159 V CB 0.209 32.154 31.823 0.203 0.000 1.006 159 V HN 0.527 nan 8.190 nan 0.000 0.470 160 R N 3.471 124.100 120.500 0.216 0.000 2.338 160 R HA 0.631 4.972 4.340 0.001 0.000 0.317 160 R C 0.313 176.643 176.300 0.050 0.000 0.968 160 R CA -0.392 55.767 56.100 0.098 0.000 0.849 160 R CB 2.077 32.375 30.300 -0.003 0.000 1.128 160 R HN 0.819 nan 8.270 nan 0.000 0.448 161 G N 2.708 111.449 108.800 -0.098 0.000 2.379 161 G HA2 0.641 4.602 3.960 0.001 0.000 0.327 161 G HA3 0.641 4.602 3.960 0.001 0.000 0.327 161 G C -1.018 173.661 174.900 -0.368 0.000 1.145 161 G CA -0.298 44.759 45.100 -0.071 0.000 0.905 161 G HN 0.358 nan 8.290 nan 0.000 0.466 162 F N -0.064 119.923 119.950 0.062 0.000 2.613 162 F HA 0.712 5.239 4.527 0.001 0.000 0.314 162 F C 0.538 176.312 175.800 -0.045 0.000 1.075 162 F CA -0.672 57.337 58.000 0.015 0.000 0.945 162 F CB 2.918 41.932 39.000 0.025 0.000 1.310 162 F HN 0.677 nan 8.300 nan 0.000 0.467 163 T N -2.519 112.106 114.554 0.118 0.000 2.864 163 T HA 0.593 4.944 4.350 0.001 0.000 0.289 163 T C -1.007 173.660 174.700 -0.055 0.000 1.082 163 T CA -0.907 61.192 62.100 -0.002 0.000 1.009 163 T CB 1.940 70.769 68.868 -0.065 0.000 1.234 163 T HN 0.527 nan 8.240 nan 0.000 0.526 164 D N -0.248 120.098 120.400 -0.090 0.000 2.478 164 D HA 0.212 4.853 4.640 0.001 0.000 0.274 164 D C 0.438 176.553 176.300 -0.308 0.000 1.234 164 D CA -0.477 53.449 54.000 -0.123 0.000 1.069 164 D CB 0.129 40.899 40.800 -0.051 0.000 1.113 164 D HN 0.673 nan 8.370 nan 0.000 0.571 165 D N -1.911 118.350 120.400 -0.232 0.000 2.358 165 D HA 0.002 4.643 4.640 0.001 0.000 0.224 165 D C 0.043 176.284 176.300 -0.098 0.000 1.123 165 D CA -0.316 53.514 54.000 -0.284 0.000 0.833 165 D CB -0.960 39.759 40.800 -0.134 0.000 0.946 165 D HN 0.395 nan 8.370 nan 0.000 0.505 166 T N -0.808 113.739 114.554 -0.013 0.000 2.918 166 T HA 0.296 4.646 4.350 0.001 0.000 0.302 166 T C -2.202 172.632 174.700 0.222 0.000 1.045 166 T CA -1.327 60.831 62.100 0.097 0.000 1.114 166 T CB 1.082 69.998 68.868 0.081 0.000 0.965 166 T HN -0.046 nan 8.240 nan 0.000 0.540 167 P HA 0.168 nan 4.420 nan 0.000 0.271 167 P C -0.312 177.040 177.300 0.086 0.000 1.216 167 P CA -0.417 62.754 63.100 0.117 0.000 0.771 167 P CB 0.499 32.242 31.700 0.070 0.000 0.864 168 L N 3.724 124.955 121.223 0.012 0.000 2.433 168 L HA 0.285 4.626 4.340 0.001 0.000 0.284 168 L C 0.607 177.486 176.870 0.016 0.000 1.120 168 L CA -0.194 54.641 54.840 -0.008 0.000 0.879 168 L CB 0.466 42.463 42.059 -0.103 0.000 1.232 168 L HN 0.199 nan 8.230 nan 0.000 0.454 169 V N 3.615 123.551 119.914 0.036 0.000 2.841 169 V HA 0.571 4.692 4.120 0.001 0.000 0.310 169 V C 0.381 176.494 176.094 0.031 0.000 1.090 169 V CA 0.076 62.393 62.300 0.028 0.000 0.930 169 V CB 1.668 33.508 31.823 0.029 0.000 1.014 169 V HN 0.770 nan 8.190 nan 0.000 0.425 170 K N 1.932 122.342 120.400 0.017 0.000 3.096 170 K HA -0.155 4.166 4.320 0.001 0.000 0.266 170 K C 0.014 176.621 176.600 0.012 0.000 1.043 170 K CA 1.641 57.935 56.287 0.012 0.000 0.758 170 K CB -2.481 30.030 32.500 0.018 0.000 1.260 170 K HN 1.544 nan 8.250 nan 0.000 0.481 171 T N -1.413 113.143 114.554 0.003 0.000 2.933 171 T HA 0.562 4.912 4.350 0.001 0.000 0.305 171 T C 1.293 175.941 174.700 -0.088 0.000 1.092 171 T CA -0.036 62.061 62.100 -0.004 0.000 1.008 171 T CB 1.166 70.091 68.868 0.096 0.000 1.102 171 T HN 0.663 nan 8.240 nan 0.000 0.469 172 R N 2.458 122.810 120.500 -0.247 0.000 2.189 172 R HA 0.081 4.422 4.340 0.001 0.000 0.223 172 R C -0.124 175.964 176.300 -0.355 0.000 1.092 172 R CA 0.833 56.717 56.100 -0.359 0.000 0.989 172 R CB -0.428 29.555 30.300 -0.527 0.000 0.876 172 R HN 0.436 nan 8.270 nan 0.000 0.457 173 F N 1.767 121.700 119.950 -0.029 0.000 2.438 173 F HA 0.203 4.730 4.527 0.001 0.000 0.356 173 F C 1.236 176.999 175.800 -0.061 0.000 1.099 173 F CA -0.775 57.200 58.000 -0.042 0.000 1.185 173 F CB 1.424 40.395 39.000 -0.048 0.000 1.115 173 F HN -0.237 nan 8.300 nan 0.000 0.526 174 K N 1.068 121.546 120.400 0.131 0.000 2.186 174 K HA 0.025 4.346 4.320 0.001 0.000 0.202 174 K C 0.264 176.871 176.600 0.010 0.000 1.052 174 K CA 0.470 56.785 56.287 0.048 0.000 0.965 174 K CB 0.163 32.687 32.500 0.040 0.000 0.746 174 K HN 0.612 nan 8.250 nan 0.000 0.457 175 S N -2.195 113.519 115.700 0.023 0.000 2.618 175 S HA 0.313 4.784 4.470 0.001 0.000 0.277 175 S C 0.225 174.759 174.600 -0.110 0.000 1.138 175 S CA -0.814 57.363 58.200 -0.038 0.000 0.844 175 S CB 1.020 64.279 63.200 0.099 0.000 1.127 175 S HN 0.198 nan 8.310 nan 0.000 0.474 176 H N -0.461 118.587 119.070 -0.037 0.000 2.462 176 H HA 0.107 4.664 4.556 0.001 0.000 0.292 176 H C 0.868 176.070 175.328 -0.210 0.000 1.049 176 H CA 1.862 57.817 56.048 -0.155 0.000 1.334 176 H CB -0.242 29.405 29.762 -0.192 0.000 1.404 176 H HN 0.675 nan 8.280 nan 0.000 0.544 177 Y N 0.746 121.066 120.300 0.033 0.000 2.181 177 Y HA -0.212 4.339 4.550 0.001 0.000 0.288 177 Y C 2.635 178.505 175.900 -0.050 0.000 1.146 177 Y CA 1.309 59.395 58.100 -0.022 0.000 1.164 177 Y CB 0.133 38.574 38.460 -0.031 0.000 0.982 177 Y HN 0.279 nan 8.280 nan 0.000 0.515 178 E N -0.013 120.253 120.200 0.110 0.000 2.047 178 E HA -0.219 4.132 4.350 0.001 0.000 0.191 178 E C 2.067 178.573 176.600 -0.157 0.000 0.987 178 E CA 1.007 57.449 56.400 0.069 0.000 0.799 178 E CB -0.197 29.607 29.700 0.173 0.000 0.752 178 E HN 0.303 nan 8.360 nan 0.000 0.449 179 L N 1.049 122.004 121.223 -0.447 0.000 1.994 179 L HA -0.113 4.228 4.340 0.001 0.000 0.208 179 L C 2.259 178.839 176.870 -0.484 0.000 1.071 179 L CA 2.319 56.592 54.840 -0.945 0.000 0.745 179 L CB -0.967 40.604 42.059 -0.813 0.000 0.892 179 L HN 0.093 nan 8.230 nan 0.000 0.431 180 A N -0.523 122.143 122.820 -0.257 0.000 1.908 180 A HA -0.153 4.168 4.320 0.001 0.000 0.218 180 A C 2.426 179.973 177.584 -0.062 0.000 1.181 180 A CA 2.178 54.123 52.037 -0.154 0.000 0.627 180 A CB -1.185 17.746 19.000 -0.115 0.000 0.818 180 A HN 0.623 nan 8.150 nan 0.000 0.445 181 A N -0.010 122.817 122.820 0.012 0.000 1.872 181 A HA -0.148 4.173 4.320 0.001 0.000 0.214 181 A C 1.874 179.528 177.584 0.117 0.000 1.187 181 A CA 1.723 53.861 52.037 0.168 0.000 0.614 181 A CB -0.787 18.340 19.000 0.213 0.000 0.826 181 A HN 0.590 nan 8.150 nan 0.000 0.442 182 N N -0.411 118.306 118.700 0.029 0.000 2.091 182 N HA -0.193 4.548 4.740 0.001 0.000 0.193 182 N C 1.907 177.416 175.510 -0.001 0.000 1.021 182 N CA 1.886 54.965 53.050 0.048 0.000 0.862 182 N CB -0.227 38.305 38.487 0.074 0.000 1.018 182 N HN 0.492 nan 8.380 nan 0.000 0.429 183 R N -0.024 120.401 120.500 -0.125 0.000 2.066 183 R HA 0.044 4.385 4.340 0.001 0.000 0.232 183 R C 2.244 178.570 176.300 0.043 0.000 1.131 183 R CA 1.247 57.243 56.100 -0.172 0.000 0.955 183 R CB -0.299 29.679 30.300 -0.537 0.000 0.851 183 R HN 0.218 nan 8.270 nan 0.000 0.432 184 A N 0.390 123.254 122.820 0.073 0.000 1.902 184 A HA -0.217 4.104 4.320 0.001 0.000 0.217 184 A C 1.983 179.582 177.584 0.026 0.000 1.181 184 A CA 1.206 53.332 52.037 0.148 0.000 0.623 184 A CB -0.726 18.430 19.000 0.261 0.000 0.818 184 A HN 0.465 nan 8.150 nan 0.000 0.443 185 Y N 0.688 120.812 120.300 -0.294 0.000 2.181 185 Y HA -0.196 4.355 4.550 0.002 0.000 0.288 185 Y C 2.396 178.113 175.900 -0.305 0.000 1.146 185 Y CA 2.032 59.749 58.100 -0.637 0.000 1.164 185 Y CB -0.408 37.577 38.460 -0.792 0.000 0.982 185 Y HN 0.271 nan 8.280 nan 0.000 0.515 186 R N -0.811 119.453 120.500 -0.394 0.000 2.092 186 R HA -0.096 4.245 4.340 0.001 0.000 0.231 186 R C 2.260 178.388 176.300 -0.287 0.000 1.119 186 R CA 1.436 57.308 56.100 -0.380 0.000 0.970 186 R CB -0.524 29.705 30.300 -0.118 0.000 0.864 186 R HN 0.255 nan 8.270 nan 0.000 0.440 187 V N 1.325 121.140 119.914 -0.164 0.000 2.295 187 V HA -0.296 3.825 4.120 0.001 0.000 0.246 187 V C 2.386 178.366 176.094 -0.190 0.000 1.049 187 V CA 1.851 64.042 62.300 -0.182 0.000 1.024 187 V CB -0.424 31.340 31.823 -0.099 0.000 0.648 187 V HN 0.383 nan 8.190 nan 0.000 0.447 188 M N -0.397 119.112 119.600 -0.152 0.000 2.080 188 M HA -0.256 4.225 4.480 0.001 0.000 0.260 188 M C 2.382 178.562 176.300 -0.200 0.000 1.068 188 M CA 2.044 57.273 55.300 -0.119 0.000 1.109 188 M CB -0.330 32.245 32.600 -0.043 0.000 1.342 188 M HN 0.223 nan 8.290 nan 0.000 0.405 189 K N -0.328 119.850 120.400 -0.371 0.000 2.032 189 K HA -0.169 4.152 4.320 0.001 0.000 0.209 189 K C 1.695 178.124 176.600 -0.285 0.000 1.048 189 K CA 1.917 57.976 56.287 -0.379 0.000 0.927 189 K CB -0.223 31.931 32.500 -0.576 0.000 0.712 189 K HN 0.294 nan 8.250 nan 0.000 0.441 190 V N 1.805 121.545 119.914 -0.290 0.000 2.343 190 V HA -0.265 3.856 4.120 0.001 0.000 0.247 190 V C 2.335 178.280 176.094 -0.250 0.000 1.051 190 V CA 1.575 63.687 62.300 -0.313 0.000 1.036 190 V CB -0.355 31.317 31.823 -0.252 0.000 0.654 190 V HN 0.325 nan 8.190 nan 0.000 0.451 191 L N -0.771 120.376 121.223 -0.126 0.000 2.079 191 L HA -0.194 4.147 4.340 0.001 0.000 0.210 191 L C 2.300 179.158 176.870 -0.021 0.000 1.081 191 L CA 1.649 56.480 54.840 -0.014 0.000 0.752 191 L CB -0.424 41.631 42.059 -0.008 0.000 0.896 191 L HN 0.296 nan 8.230 nan 0.000 0.433 192 I N -0.950 119.574 120.570 -0.078 0.000 2.353 192 I HA -0.259 3.912 4.170 0.001 0.000 0.248 192 I C 2.474 178.539 176.117 -0.086 0.000 1.119 192 I CA 1.016 62.279 61.300 -0.062 0.000 1.417 192 I CB -0.208 37.754 38.000 -0.064 0.000 1.078 192 I HN 0.304 nan 8.210 nan 0.000 0.421 193 Q N -0.096 119.598 119.800 -0.177 0.000 2.167 193 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 193 Q C 1.383 177.253 176.000 -0.217 0.000 0.970 193 Q CA 1.436 57.096 55.803 -0.240 0.000 0.855 193 Q CB -0.087 28.419 28.738 -0.386 0.000 0.911 193 Q HN 0.597 nan 8.270 nan 0.000 0.438 194 Y N -0.796 119.478 120.300 -0.043 0.000 2.477 194 Y HA 0.126 4.677 4.550 0.001 0.000 0.303 194 Y C 1.323 177.212 175.900 -0.018 0.000 1.202 194 Y CA -0.045 58.038 58.100 -0.029 0.000 1.282 194 Y CB 0.537 38.978 38.460 -0.031 0.000 1.071 194 Y HN 0.253 nan 8.280 nan 0.000 0.510 195 G N -0.242 108.611 108.800 0.087 0.000 2.175 195 G HA2 -0.274 3.687 3.960 0.001 0.000 0.244 195 G HA3 -0.274 3.687 3.960 0.001 0.000 0.244 195 G C 0.007 174.933 174.900 0.044 0.000 0.982 195 G CA -0.034 45.101 45.100 0.058 0.000 0.641 195 G HN 0.089 nan 8.290 nan 0.000 0.527 196 V N 1.421 121.362 119.914 0.046 0.000 2.655 196 V HA 0.281 4.402 4.120 0.001 0.000 0.300 196 V C 1.024 177.123 176.094 0.008 0.000 1.044 196 V CA -0.062 62.255 62.300 0.029 0.000 1.095 196 V CB 1.286 33.127 31.823 0.031 0.000 0.952 196 V HN 0.510 nan 8.190 nan 0.000 0.485 197 N N 6.474 125.173 118.700 -0.001 0.000 2.475 197 N HA 0.146 4.886 4.740 0.001 0.000 0.267 197 N C -1.663 173.835 175.510 -0.020 0.000 1.169 197 N CA -1.687 51.357 53.050 -0.011 0.000 0.947 197 N CB 1.371 39.847 38.487 -0.018 0.000 1.061 197 N HN 0.261 nan 8.380 nan 0.000 0.466 198 P HA -0.084 nan 4.420 nan 0.000 0.223 198 P C 0.721 178.022 177.300 0.003 0.000 1.144 198 P CA 0.849 63.954 63.100 0.009 0.000 0.783 198 P CB 0.216 31.930 31.700 0.023 0.000 0.771 199 N N -0.242 118.446 118.700 -0.021 0.000 2.309 199 N HA -0.150 4.591 4.740 0.001 0.000 0.182 199 N C 1.508 176.905 175.510 -0.187 0.000 1.018 199 N CA 1.133 54.163 53.050 -0.033 0.000 0.876 199 N CB -0.420 38.059 38.487 -0.014 0.000 0.972 199 N HN 0.151 nan 8.380 nan 0.000 0.434 200 Q N -0.791 118.841 119.800 -0.279 0.000 2.444 200 Q HA 0.192 4.533 4.340 0.001 0.000 0.206 200 Q C -0.393 175.496 176.000 -0.184 0.000 0.948 200 Q CA 0.179 55.679 55.803 -0.506 0.000 0.946 200 Q CB 0.483 29.049 28.738 -0.288 0.000 1.027 200 Q HN 0.357 nan 8.270 nan 0.000 0.513 201 L N 0.014 121.216 121.223 -0.036 0.000 2.341 201 L HA 0.502 4.842 4.340 0.001 0.000 0.267 201 L C -0.336 176.608 176.870 0.122 0.000 1.009 201 L CA -0.680 54.193 54.840 0.056 0.000 0.819 201 L CB 2.119 44.212 42.059 0.055 0.000 1.323 201 L HN -0.059 nan 8.230 nan 0.000 0.425 202 S N 0.841 116.634 115.700 0.154 0.000 2.596 202 S HA 0.761 5.232 4.470 0.001 0.000 0.270 202 S C -1.130 173.628 174.600 0.263 0.000 1.155 202 S CA -0.798 57.510 58.200 0.180 0.000 0.827 202 S CB 1.943 65.201 63.200 0.097 0.000 1.130 202 S HN 0.451 nan 8.310 nan 0.000 0.467 203 F N -0.596 119.398 119.950 0.074 0.000 2.563 203 F HA 0.941 5.469 4.527 0.001 0.000 0.316 203 F C -0.794 175.034 175.800 0.045 0.000 1.076 203 F CA -0.765 57.281 58.000 0.076 0.000 0.921 203 F CB 1.751 40.818 39.000 0.112 0.000 1.209 203 F HN 0.611 nan 8.300 nan 0.000 0.462 204 S N 1.212 116.942 115.700 0.051 0.000 2.541 204 S HA 0.569 5.040 4.470 0.001 0.000 0.280 204 S C -1.209 173.405 174.600 0.023 0.000 1.112 204 S CA -0.862 57.289 58.200 -0.082 0.000 0.925 204 S CB 1.703 64.906 63.200 0.005 0.000 1.067 204 S HN 0.864 nan 8.310 nan 0.000 0.479 205 S N 1.097 116.752 115.700 -0.075 0.000 2.462 205 S HA 0.516 4.986 4.470 0.001 0.000 0.294 205 S C -0.678 173.823 174.600 -0.165 0.000 1.144 205 S CA -0.415 57.769 58.200 -0.026 0.000 1.088 205 S CB 0.231 63.501 63.200 0.116 0.000 1.009 205 S HN 0.700 nan 8.310 nan 0.000 0.484 206 Y N 3.757 123.881 120.300 -0.293 0.000 2.467 206 Y HA 0.303 4.854 4.550 0.001 0.000 0.250 206 Y C 1.789 177.503 175.900 -0.310 0.000 1.155 206 Y CA 0.233 58.200 58.100 -0.222 0.000 1.249 206 Y CB 0.249 38.420 38.460 -0.482 0.000 1.146 206 Y HN 1.056 nan 8.280 nan 0.000 0.524 207 G N 1.059 109.627 108.800 -0.387 0.000 2.596 207 G HA2 -0.413 3.547 3.960 0.001 0.000 0.295 207 G HA3 -0.413 3.547 3.960 0.001 0.000 0.295 207 G C 1.196 175.957 174.900 -0.230 0.000 1.240 207 G CA 0.675 45.417 45.100 -0.596 0.000 0.985 207 G HN 0.526 nan 8.290 nan 0.000 0.555 208 S N 0.173 115.710 115.700 -0.271 0.000 2.603 208 S HA 0.322 4.793 4.470 0.001 0.000 0.220 208 S C 1.298 175.878 174.600 -0.033 0.000 0.967 208 S CA 1.375 59.472 58.200 -0.172 0.000 0.920 208 S CB -0.599 62.412 63.200 -0.316 0.000 0.773 208 S HN 2.014 nan 8.310 nan 0.000 0.529 209 T N 1.050 115.613 114.554 0.015 0.000 2.856 209 T HA 0.221 4.572 4.350 0.001 0.000 0.306 209 T C 0.313 175.148 174.700 0.226 0.000 1.062 209 T CA -0.331 61.843 62.100 0.123 0.000 1.083 209 T CB -0.167 68.810 68.868 0.182 0.000 0.984 209 T HN 0.450 nan 8.240 nan 0.000 0.542 210 N N 0.749 119.542 118.700 0.155 0.000 2.738 210 N HA -0.100 4.641 4.740 0.001 0.000 0.249 210 N C -2.409 173.085 175.510 -0.026 0.000 1.047 210 N CA 0.270 53.383 53.050 0.104 0.000 0.707 210 N CB -1.117 37.486 38.487 0.192 0.000 0.937 210 N HN 0.654 nan 8.380 nan 0.000 0.545 211 P HA 0.019 nan 4.420 nan 0.000 0.269 211 P C 1.506 178.730 177.300 -0.128 0.000 1.209 211 P CA -0.128 62.917 63.100 -0.091 0.000 0.776 211 P CB 0.405 32.074 31.700 -0.051 0.000 0.876 212 I N -1.331 119.140 120.570 -0.164 0.000 2.761 212 I HA 0.225 4.396 4.170 0.001 0.000 0.261 212 I C 0.703 176.771 176.117 -0.081 0.000 1.198 212 I CA 0.546 61.766 61.300 -0.134 0.000 1.482 212 I CB -0.350 37.561 38.000 -0.149 0.000 1.100 212 I HN 0.166 nan 8.210 nan 0.000 0.445 213 A N 1.277 124.057 122.820 -0.067 0.000 2.539 213 A HA 0.772 5.093 4.320 0.001 0.000 0.296 213 A C -2.874 174.688 177.584 -0.037 0.000 1.073 213 A CA -1.421 50.589 52.037 -0.045 0.000 0.700 213 A CB 0.879 19.857 19.000 -0.037 0.000 1.296 213 A HN -0.088 nan 8.150 nan 0.000 0.405 214 P HA 0.133 nan 4.420 nan 0.000 0.268 214 P C -0.466 176.821 177.300 -0.021 0.000 1.204 214 P CA 0.160 63.247 63.100 -0.021 0.000 0.768 214 P CB 0.137 31.828 31.700 -0.015 0.000 0.842 215 N N 1.820 120.507 118.700 -0.023 0.000 3.210 215 N HA 0.011 4.752 4.740 0.001 0.000 0.314 215 N C -0.215 175.288 175.510 -0.012 0.000 1.291 215 N CA 0.059 53.096 53.050 -0.022 0.000 1.202 215 N CB -0.532 37.935 38.487 -0.032 0.000 1.475 215 N HN 0.410 nan 8.380 nan 0.000 0.554 216 D N -1.244 119.150 120.400 -0.009 0.000 2.623 216 D HA 0.082 4.723 4.640 0.001 0.000 0.252 216 D C -0.630 175.669 176.300 -0.002 0.000 1.294 216 D CA -0.626 53.372 54.000 -0.005 0.000 0.824 216 D CB -0.242 40.555 40.800 -0.005 0.000 1.070 216 D HN 0.103 nan 8.370 nan 0.000 0.487 217 S N -1.328 114.371 115.700 -0.002 0.000 2.606 217 S HA 0.154 4.625 4.470 0.001 0.000 0.290 217 S C 0.276 174.878 174.600 0.003 0.000 1.103 217 S CA -0.930 57.270 58.200 0.001 0.000 0.870 217 S CB 0.894 64.093 63.200 -0.001 0.000 1.077 217 S HN -0.012 nan 8.310 nan 0.000 0.448 218 L N 1.553 122.781 121.223 0.007 0.000 2.051 218 L HA -0.071 4.270 4.340 0.001 0.000 0.214 218 L C 2.404 179.281 176.870 0.012 0.000 1.076 218 L CA 2.151 56.998 54.840 0.012 0.000 0.758 218 L CB -0.728 41.339 42.059 0.014 0.000 0.890 218 L HN 0.879 nan 8.230 nan 0.000 0.433 219 E N -0.496 119.708 120.200 0.007 0.000 2.072 219 E HA -0.182 4.169 4.350 0.001 0.000 0.191 219 E C 2.034 178.635 176.600 0.001 0.000 0.985 219 E CA 1.325 57.729 56.400 0.005 0.000 0.801 219 E CB -0.333 29.367 29.700 0.001 0.000 0.750 219 E HN 0.707 nan 8.360 nan 0.000 0.452 220 N N 0.714 119.412 118.700 -0.004 0.000 2.084 220 N HA -0.128 4.613 4.740 0.001 0.000 0.190 220 N C 1.961 177.466 175.510 -0.009 0.000 1.030 220 N CA 0.688 53.732 53.050 -0.011 0.000 0.849 220 N CB -0.052 38.426 38.487 -0.014 0.000 1.012 220 N HN 0.074 nan 8.380 nan 0.000 0.423 221 R N 0.681 121.179 120.500 -0.004 0.000 2.105 221 R HA -0.085 4.255 4.340 0.001 0.000 0.239 221 R C 2.316 178.624 176.300 0.014 0.000 1.135 221 R CA 0.913 57.012 56.100 -0.002 0.000 0.967 221 R CB -0.254 30.047 30.300 0.002 0.000 0.861 221 R HN 0.351 nan 8.270 nan 0.000 0.442 222 M N 1.183 120.796 119.600 0.022 0.000 2.086 222 M HA -0.191 4.290 4.480 0.001 0.000 0.261 222 M C 1.688 178.013 176.300 0.043 0.000 1.067 222 M CA 1.774 57.098 55.300 0.040 0.000 1.116 222 M CB -0.111 32.511 32.600 0.036 0.000 1.348 222 M HN 0.002 nan 8.290 nan 0.000 0.407 223 K N 0.046 120.457 120.400 0.018 0.000 2.113 223 K HA -0.175 4.146 4.320 0.001 0.000 0.208 223 K C 1.450 178.055 176.600 0.007 0.000 1.047 223 K CA 1.527 57.818 56.287 0.006 0.000 0.928 223 K CB -0.337 32.152 32.500 -0.019 0.000 0.716 223 K HN 0.416 nan 8.250 nan 0.000 0.446 224 N N 0.938 119.639 118.700 0.002 0.000 2.459 224 N HA -0.062 4.679 4.740 0.001 0.000 0.181 224 N C -0.084 175.460 175.510 0.057 0.000 1.046 224 N CA 0.541 53.586 53.050 -0.009 0.000 0.904 224 N CB -0.034 38.437 38.487 -0.027 0.000 0.964 224 N HN 0.156 nan 8.380 nan 0.000 0.444 225 N N 2.439 121.198 118.700 0.098 0.000 2.719 225 N HA 0.053 4.794 4.740 0.001 0.000 0.243 225 N C 0.041 175.738 175.510 0.312 0.000 1.104 225 N CA 0.083 53.230 53.050 0.163 0.000 0.981 225 N CB 0.684 39.262 38.487 0.152 0.000 1.290 225 N HN 0.279 nan 8.380 nan 0.000 0.513 226 R N -0.464 120.246 120.500 0.349 0.000 2.766 226 R HA 0.498 4.838 4.340 0.001 0.000 0.270 226 R C -1.934 174.691 176.300 0.543 0.000 1.035 226 R CA -0.663 55.717 56.100 0.465 0.000 0.911 226 R CB 0.507 30.954 30.300 0.245 0.000 1.243 226 R HN -0.101 nan 8.270 nan 0.000 0.460 227 V N 1.122 121.377 119.914 0.569 0.000 2.540 227 V HA 0.463 4.584 4.120 0.001 0.000 0.302 227 V C -0.380 175.961 176.094 0.412 0.000 1.035 227 V CA -0.674 61.956 62.300 0.549 0.000 0.873 227 V CB 1.866 34.053 31.823 0.607 0.000 0.992 227 V HN 0.722 nan 8.190 nan 0.000 0.428 228 E N 4.409 124.863 120.200 0.424 0.000 2.227 228 E HA 0.558 4.908 4.350 0.001 0.000 0.268 228 E C -1.253 175.520 176.600 0.288 0.000 0.907 228 E CA -0.913 55.657 56.400 0.283 0.000 0.786 228 E CB 2.532 32.449 29.700 0.362 0.000 1.191 228 E HN 0.357 nan 8.360 nan 0.000 0.411 229 I N 2.608 123.237 120.570 0.098 0.000 2.315 229 I HA 0.267 4.438 4.170 0.001 0.000 0.291 229 I C -0.614 175.451 176.117 -0.086 0.000 1.006 229 I CA -0.300 60.986 61.300 -0.024 0.000 1.265 229 I CB -0.216 37.651 38.000 -0.223 0.000 1.387 229 I HN 0.425 nan 8.210 nan 0.000 0.475 230 F N 6.078 125.919 119.950 -0.181 0.000 2.436 230 F HA 0.480 5.008 4.527 0.002 0.000 0.340 230 F C 0.092 175.753 175.800 -0.232 0.000 1.113 230 F CA -0.539 57.399 58.000 -0.103 0.000 1.022 230 F CB 1.232 40.245 39.000 0.021 0.000 1.128 230 F HN 0.176 nan 8.300 nan 0.000 0.466 231 F N 1.214 121.245 119.950 0.136 0.000 2.379 231 F HA 0.436 4.964 4.527 0.002 0.000 0.332 231 F C 0.525 176.414 175.800 0.149 0.000 1.096 231 F CA -0.528 57.545 58.000 0.123 0.000 1.105 231 F CB 1.540 40.573 39.000 0.055 0.000 1.189 231 F HN 0.267 nan 8.300 nan 0.000 0.515 232 S N 1.850 117.738 115.700 0.313 0.000 2.530 232 S HA 0.623 5.094 4.470 0.001 0.000 0.322 232 S C -0.703 174.013 174.600 0.194 0.000 1.085 232 S CA -0.247 58.082 58.200 0.215 0.000 1.096 232 S CB 0.851 64.148 63.200 0.162 0.000 0.988 232 S HN 0.781 nan 8.310 nan 0.000 0.466 233 T N 3.140 117.780 114.554 0.144 0.000 2.942 233 T HA 0.434 4.785 4.350 0.001 0.000 0.327 233 T C -1.289 173.452 174.700 0.069 0.000 1.360 233 T CA -0.709 61.458 62.100 0.112 0.000 1.055 233 T CB 1.211 70.146 68.868 0.111 0.000 1.261 233 T HN 0.756 nan 8.240 nan 0.000 0.485 234 D N 2.475 122.907 120.400 0.053 0.000 2.414 234 D HA 0.538 5.178 4.640 0.001 0.000 0.259 234 D C 1.520 177.835 176.300 0.027 0.000 1.269 234 D CA 0.031 54.052 54.000 0.035 0.000 1.028 234 D CB 0.228 41.045 40.800 0.029 0.000 1.093 234 D HN 0.560 nan 8.370 nan 0.000 0.545 235 A N -0.025 122.805 122.820 0.017 0.000 1.929 235 A HA -0.157 4.164 4.320 0.001 0.000 0.216 235 A C 1.848 179.435 177.584 0.006 0.000 1.176 235 A CA 1.120 53.161 52.037 0.007 0.000 0.628 235 A CB -0.806 18.196 19.000 0.003 0.000 0.816 235 A HN 0.547 nan 8.150 nan 0.000 0.444 236 N N 0.890 119.597 118.700 0.012 0.000 2.142 236 N HA -0.107 4.634 4.740 0.001 0.000 0.186 236 N C 0.914 176.435 175.510 0.018 0.000 1.023 236 N CA 1.567 54.625 53.050 0.014 0.000 0.852 236 N CB -0.433 38.063 38.487 0.016 0.000 0.998 236 N HN 0.401 nan 8.380 nan 0.000 0.424 237 D N 0.456 120.871 120.400 0.024 0.000 2.269 237 D HA -0.037 4.604 4.640 0.001 0.000 0.208 237 D C 1.970 178.279 176.300 0.016 0.000 0.963 237 D CA 0.055 54.073 54.000 0.029 0.000 0.864 237 D CB -0.153 40.676 40.800 0.047 0.000 0.936 237 D HN 0.206 nan 8.370 nan 0.000 0.505 238 L N 0.484 121.711 121.223 0.006 0.000 2.131 238 L HA -0.180 4.161 4.340 0.001 0.000 0.210 238 L C 1.998 178.860 176.870 -0.013 0.000 1.092 238 L CA 1.050 55.877 54.840 -0.021 0.000 0.759 238 L CB -0.024 42.018 42.059 -0.027 0.000 0.903 238 L HN -0.103 nan 8.230 nan 0.000 0.435 239 S N -0.339 115.365 115.700 0.007 0.000 2.383 239 S HA -0.160 4.311 4.470 0.001 0.000 0.227 239 S C 1.838 176.471 174.600 0.056 0.000 1.026 239 S CA 1.239 59.463 58.200 0.039 0.000 0.981 239 S CB -0.098 63.118 63.200 0.028 0.000 0.818 239 S HN 0.428 nan 8.310 nan 0.000 0.472 240 K N 0.903 121.319 120.400 0.028 0.000 2.103 240 K HA 0.110 4.431 4.320 0.001 0.000 0.204 240 K C 1.898 178.500 176.600 0.003 0.000 1.052 240 K CA 0.900 57.198 56.287 0.019 0.000 0.945 240 K CB -0.248 32.264 32.500 0.020 0.000 0.722 240 K HN 0.319 nan 8.250 nan 0.000 0.443 241 I N 0.474 121.032 120.570 -0.021 0.000 2.179 241 I HA -0.328 3.843 4.170 0.001 0.000 0.242 241 I C 2.636 178.710 176.117 -0.071 0.000 1.088 241 I CA 1.356 62.600 61.300 -0.093 0.000 1.357 241 I CB -0.497 37.350 38.000 -0.256 0.000 1.051 241 I HN 0.348 nan 8.210 nan 0.000 0.409 242 H N 0.903 119.896 119.070 -0.129 0.000 2.290 242 H HA -0.179 4.378 4.556 0.001 0.000 0.298 242 H C 2.465 177.766 175.328 -0.045 0.000 1.087 242 H CA 2.072 58.061 56.048 -0.097 0.000 1.291 242 H CB 0.248 29.962 29.762 -0.079 0.000 1.369 242 H HN 0.219 nan 8.280 nan 0.000 0.492 243 S N 0.600 116.224 115.700 -0.126 0.000 2.359 243 S HA -0.162 4.308 4.470 0.001 0.000 0.223 243 S C 2.357 176.896 174.600 -0.101 0.000 1.039 243 S CA 1.490 59.606 58.200 -0.140 0.000 1.042 243 S CB -0.287 62.884 63.200 -0.049 0.000 0.915 243 S HN 0.362 nan 8.310 nan 0.000 0.439 244 I N 1.110 121.650 120.570 -0.050 0.000 2.226 244 I HA -0.204 3.967 4.170 0.001 0.000 0.245 244 I C 2.105 178.231 176.117 0.015 0.000 1.100 244 I CA 1.106 62.397 61.300 -0.015 0.000 1.374 244 I CB -0.403 37.603 38.000 0.011 0.000 1.057 244 I HN 0.239 nan 8.210 nan 0.000 0.413 245 L N 0.162 121.395 121.223 0.017 0.000 2.017 245 L HA -0.240 4.101 4.340 0.001 0.000 0.208 245 L C 2.211 179.157 176.870 0.127 0.000 1.073 245 L CA 1.378 56.298 54.840 0.134 0.000 0.745 245 L CB -0.667 41.417 42.059 0.041 0.000 0.894 245 L HN 0.198 nan 8.230 nan 0.000 0.432 246 D N 0.109 120.471 120.400 -0.065 0.000 2.133 246 D HA -0.196 4.444 4.640 0.001 0.000 0.195 246 D C 1.934 178.215 176.300 -0.032 0.000 0.997 246 D CA 1.335 55.284 54.000 -0.085 0.000 0.840 246 D CB -0.317 40.334 40.800 -0.248 0.000 0.947 246 D HN 0.313 nan 8.370 nan 0.000 0.452 247 N N -0.348 118.322 118.700 -0.051 0.000 2.149 247 N HA -0.184 4.557 4.740 0.001 0.000 0.188 247 N C 1.586 177.045 175.510 -0.084 0.000 1.019 247 N CA 1.077 54.093 53.050 -0.057 0.000 0.857 247 N CB 0.096 38.549 38.487 -0.056 0.000 0.997 247 N HN 0.070 nan 8.380 nan 0.000 0.426 248 E N -0.299 119.836 120.200 -0.107 0.000 2.122 248 E HA 0.020 4.371 4.350 0.001 0.000 0.190 248 E C 0.739 177.067 176.600 -0.453 0.000 0.977 248 E CA 1.111 57.318 56.400 -0.322 0.000 0.820 248 E CB 0.085 29.509 29.700 -0.461 0.000 0.770 248 E HN 0.325 nan 8.360 nan 0.000 0.462 249 F N -0.676 119.272 119.950 -0.004 0.000 2.727 249 F HA 0.376 4.904 4.527 0.002 0.000 0.302 249 F C 0.773 176.569 175.800 -0.007 0.000 1.107 249 F CA -0.165 57.838 58.000 0.005 0.000 1.277 249 F CB 0.666 39.679 39.000 0.021 0.000 1.079 249 F HN -0.089 nan 8.300 nan 0.000 0.594 250 N N 0.325 119.101 118.700 0.127 0.000 2.700 250 N HA 0.171 4.912 4.740 0.001 0.000 0.242 250 N C -2.206 173.326 175.510 0.037 0.000 1.541 250 N CA -1.117 51.976 53.050 0.072 0.000 0.764 250 N CB 0.754 39.284 38.487 0.070 0.000 1.319 250 N HN -0.120 nan 8.380 nan 0.000 0.518 251 P HA -0.089 nan 4.420 nan 0.000 0.225 251 P C 0.368 177.695 177.300 0.043 0.000 1.156 251 P CA 0.718 63.815 63.100 -0.006 0.000 0.787 251 P CB 0.188 31.857 31.700 -0.052 0.000 0.802 252 H N 0.000 119.059 119.070 -0.018 0.000 2.539 252 H HA 0.000 4.557 4.556 0.001 0.000 0.296 252 H CA 0.000 56.038 56.048 -0.016 0.000 1.023 252 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 252 H HN 0.000 nan 8.280 nan 0.000 0.496