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_F 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 3.961 3.960 0.002 0.000 0.244 119 G C 0.000 174.806 174.900 -0.157 0.000 0.946 119 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 120 I N 2.674 123.122 120.570 -0.204 0.000 2.352 120 I HA 0.322 4.493 4.170 0.002 0.000 0.290 120 I C -0.647 175.351 176.117 -0.198 0.000 1.036 120 I CA -0.305 60.810 61.300 -0.309 0.000 1.336 120 I CB 1.216 38.998 38.000 -0.363 0.000 1.407 120 I HN 0.141 nan 8.210 nan 0.000 0.497 121 D N 8.530 128.848 120.400 -0.137 0.000 2.304 121 D HA 0.287 4.928 4.640 0.002 0.000 0.247 121 D C -2.027 174.218 176.300 -0.091 0.000 1.089 121 D CA -1.136 52.816 54.000 -0.080 0.000 0.910 121 D CB 0.557 41.314 40.800 -0.073 0.000 1.199 121 D HN 0.253 nan 8.370 nan 0.000 0.426 122 P HA 0.207 nan 4.420 nan 0.000 0.279 122 P C -0.594 176.610 177.300 -0.160 0.000 1.282 122 P CA -0.465 62.475 63.100 -0.267 0.000 0.788 122 P CB 0.399 32.035 31.700 -0.106 0.000 1.139 123 F N -0.723 119.293 119.950 0.110 0.000 2.413 123 F HA 0.255 4.783 4.527 0.002 0.000 0.359 123 F C 1.082 176.912 175.800 0.049 0.000 1.122 123 F CA -0.076 57.954 58.000 0.049 0.000 1.160 123 F CB -0.428 38.547 39.000 -0.041 0.000 1.146 123 F HN -0.055 nan 8.300 nan 0.000 0.514 124 T N 4.623 119.270 114.554 0.155 0.000 2.799 124 T HA 0.451 4.802 4.350 0.002 0.000 0.286 124 T C -0.076 174.653 174.700 0.048 0.000 0.973 124 T CA -0.281 61.911 62.100 0.154 0.000 1.035 124 T CB 0.368 69.298 68.868 0.103 0.000 0.932 124 T HN 0.162 nan 8.240 nan 0.000 0.469 125 F N 1.076 121.097 119.950 0.118 0.000 2.368 125 F HA 0.292 4.820 4.527 0.002 0.000 0.315 125 F C 1.966 177.812 175.800 0.077 0.000 1.145 125 F CA -0.737 57.322 58.000 0.098 0.000 1.095 125 F CB 0.748 39.803 39.000 0.092 0.000 1.286 125 F HN 0.508 nan 8.300 nan 0.000 0.530 126 E N 0.668 121.015 120.200 0.245 0.000 2.152 126 E HA -0.080 4.271 4.350 0.002 0.000 0.192 126 E C -0.185 176.495 176.600 0.133 0.000 0.983 126 E CA 0.860 57.348 56.400 0.145 0.000 0.818 126 E CB -0.258 29.516 29.700 0.123 0.000 0.758 126 E HN 0.697 nan 8.360 nan 0.000 0.467 127 N N -2.860 115.936 118.700 0.158 0.000 3.116 127 N HA 0.232 4.973 4.740 0.002 0.000 0.244 127 N C 0.715 176.294 175.510 0.115 0.000 1.485 127 N CA 0.170 53.291 53.050 0.118 0.000 0.884 127 N CB 0.958 39.502 38.487 0.095 0.000 1.415 127 N HN -0.164 nan 8.380 nan 0.000 0.524 128 A N 0.494 123.368 122.820 0.090 0.000 1.929 128 A HA -0.292 4.029 4.320 0.002 0.000 0.221 128 A C 1.920 179.553 177.584 0.082 0.000 1.211 128 A CA 3.573 55.660 52.037 0.083 0.000 0.657 128 A CB -1.487 17.562 19.000 0.082 0.000 0.827 128 A HN 0.925 nan 8.150 nan 0.000 0.462 129 T N -4.353 110.257 114.554 0.093 0.000 3.023 129 T HA 0.327 4.678 4.350 0.002 0.000 0.253 129 T C 0.736 175.512 174.700 0.127 0.000 1.038 129 T CA 0.709 62.876 62.100 0.112 0.000 0.962 129 T CB -0.190 68.754 68.868 0.127 0.000 1.018 129 T HN 0.354 nan 8.240 nan 0.000 0.521 130 S N 2.569 118.338 115.700 0.115 0.000 2.545 130 S HA 0.303 4.774 4.470 0.002 0.000 0.275 130 S C 0.416 175.067 174.600 0.085 0.000 1.299 130 S CA -0.478 57.812 58.200 0.149 0.000 1.048 130 S CB 0.528 63.845 63.200 0.195 0.000 0.938 130 S HN 0.538 nan 8.310 nan 0.000 0.496 131 D N 2.979 123.448 120.400 0.115 0.000 2.462 131 D HA 0.256 4.897 4.640 0.002 0.000 0.221 131 D C 0.424 176.916 176.300 0.319 0.000 1.173 131 D CA -0.338 53.680 54.000 0.030 0.000 0.831 131 D CB -0.186 40.617 40.800 0.005 0.000 1.001 131 D HN 0.477 nan 8.370 nan 0.000 0.499 132 A N 0.778 123.806 122.820 0.346 0.000 2.462 132 A HA 0.467 4.788 4.320 0.002 0.000 0.243 132 A C 0.215 177.935 177.584 0.226 0.000 1.076 132 A CA -0.214 51.974 52.037 0.252 0.000 0.773 132 A CB 0.128 19.228 19.000 0.166 0.000 1.010 132 A HN 0.361 nan 8.150 nan 0.000 0.493 133 I N 3.497 124.124 120.570 0.095 0.000 2.464 133 I HA 0.162 4.333 4.170 0.002 0.000 0.277 133 I C -0.204 175.900 176.117 -0.021 0.000 1.040 133 I CA -0.785 60.499 61.300 -0.026 0.000 1.153 133 I CB 0.850 38.825 38.000 -0.041 0.000 1.274 133 I HN 0.843 nan 8.210 nan 0.000 0.469 134 N N 4.861 123.544 118.700 -0.028 0.000 2.347 134 N HA 0.097 4.838 4.740 0.002 0.000 0.253 134 N C 0.597 176.104 175.510 -0.005 0.000 1.274 134 N CA -0.308 52.738 53.050 -0.005 0.000 0.941 134 N CB 0.573 39.062 38.487 0.003 0.000 1.200 134 N HN 0.439 nan 8.380 nan 0.000 0.514 135 Q N -0.988 118.818 119.800 0.008 0.000 2.135 135 Q HA -0.160 4.181 4.340 0.002 0.000 0.204 135 Q C 0.522 176.539 176.000 0.028 0.000 0.981 135 Q CA 1.612 57.427 55.803 0.020 0.000 0.856 135 Q CB -0.144 28.607 28.738 0.021 0.000 0.902 135 Q HN 0.609 nan 8.270 nan 0.000 0.425 136 D N 0.210 120.624 120.400 0.024 0.000 2.144 136 D HA -0.154 4.487 4.640 0.002 0.000 0.199 136 D C 1.701 178.041 176.300 0.068 0.000 0.984 136 D CA 0.974 54.997 54.000 0.037 0.000 0.834 136 D CB -0.111 40.703 40.800 0.023 0.000 0.955 136 D HN 0.240 nan 8.370 nan 0.000 0.465 137 M N -0.364 119.253 119.600 0.028 0.000 2.156 137 M HA -0.137 4.344 4.480 0.002 0.000 0.264 137 M C 1.852 178.137 176.300 -0.024 0.000 1.067 137 M CA 0.958 56.261 55.300 0.005 0.000 1.131 137 M CB 0.079 32.596 32.600 -0.139 0.000 1.368 137 M HN -0.117 nan 8.290 nan 0.000 0.416 138 M N 0.434 120.030 119.600 -0.007 0.000 2.082 138 M HA -0.242 4.239 4.480 0.002 0.000 0.258 138 M C 2.167 178.528 176.300 0.102 0.000 1.069 138 M CA 1.874 57.208 55.300 0.056 0.000 1.102 138 M CB -1.507 31.143 32.600 0.084 0.000 1.336 138 M HN 0.381 nan 8.290 nan 0.000 0.404 139 L N -1.671 119.604 121.223 0.086 0.000 2.191 139 L HA -0.240 4.101 4.340 0.002 0.000 0.212 139 L C 2.527 179.479 176.870 0.136 0.000 1.103 139 L CA 0.942 55.822 54.840 0.066 0.000 0.769 139 L CB -0.670 41.426 42.059 0.061 0.000 0.908 139 L HN 0.218 nan 8.230 nan 0.000 0.438 140 Y N 0.397 120.718 120.300 0.036 0.000 2.243 140 Y HA -0.094 4.457 4.550 0.002 0.000 0.293 140 Y C 2.274 178.265 175.900 0.151 0.000 1.124 140 Y CA 0.859 59.048 58.100 0.149 0.000 1.159 140 Y CB -0.208 38.399 38.460 0.246 0.000 1.008 140 Y HN 0.019 nan 8.280 nan 0.000 0.527 141 I N 0.280 120.765 120.570 -0.143 0.000 2.361 141 I HA -0.288 3.883 4.170 0.002 0.000 0.251 141 I C 2.464 178.522 176.117 -0.099 0.000 1.133 141 I CA 1.821 62.919 61.300 -0.337 0.000 1.413 141 I CB -0.374 37.373 38.000 -0.421 0.000 1.073 141 I HN 0.261 nan 8.210 nan 0.000 0.424 142 E N 1.334 121.429 120.200 -0.175 0.000 2.077 142 E HA -0.237 4.114 4.350 0.002 0.000 0.193 142 E C 2.358 178.794 176.600 -0.273 0.000 0.989 142 E CA 1.139 57.192 56.400 -0.578 0.000 0.800 142 E CB 0.066 29.286 29.700 -0.801 0.000 0.746 142 E HN 0.384 nan 8.360 nan 0.000 0.452 143 R N 0.055 120.517 120.500 -0.063 0.000 2.096 143 R HA -0.101 4.240 4.340 0.002 0.000 0.235 143 R C 2.375 178.724 176.300 0.082 0.000 1.127 143 R CA 1.143 57.253 56.100 0.017 0.000 0.968 143 R CB -0.160 30.241 30.300 0.169 0.000 0.861 143 R HN 0.293 nan 8.270 nan 0.000 0.440 144 I N 0.719 121.380 120.570 0.153 0.000 2.252 144 I HA -0.192 3.979 4.170 0.002 0.000 0.245 144 I C 2.494 178.686 176.117 0.124 0.000 1.102 144 I CA 1.257 62.676 61.300 0.197 0.000 1.385 144 I CB -1.334 36.804 38.000 0.231 0.000 1.064 144 I HN 0.139 nan 8.210 nan 0.000 0.414 145 A N 0.755 123.609 122.820 0.058 0.000 1.940 145 A HA -0.207 4.115 4.320 0.002 0.000 0.219 145 A C 2.200 179.805 177.584 0.036 0.000 1.176 145 A CA 1.515 53.585 52.037 0.055 0.000 0.631 145 A CB -0.324 18.718 19.000 0.069 0.000 0.814 145 A HN 0.227 nan 8.150 nan 0.000 0.446 146 K N -0.064 120.333 120.400 -0.006 0.000 2.062 146 K HA 0.073 4.394 4.320 0.002 0.000 0.205 146 K C 1.707 178.319 176.600 0.019 0.000 1.051 146 K CA 1.074 57.353 56.287 -0.013 0.000 0.941 146 K CB -0.829 31.636 32.500 -0.059 0.000 0.719 146 K HN 0.567 nan 8.250 nan 0.000 0.440 147 I N 0.832 121.430 120.570 0.046 0.000 2.163 147 I HA -0.264 3.907 4.170 0.002 0.000 0.243 147 I C 2.191 178.381 176.117 0.121 0.000 1.085 147 I CA 1.142 62.494 61.300 0.088 0.000 1.347 147 I CB -0.219 37.879 38.000 0.164 0.000 1.044 147 I HN 0.010 nan 8.210 nan 0.000 0.408 148 I N 0.051 120.708 120.570 0.145 0.000 2.208 148 I HA -0.339 3.833 4.170 0.002 0.000 0.245 148 I C 2.368 178.544 176.117 0.098 0.000 1.097 148 I CA 1.498 62.889 61.300 0.152 0.000 1.363 148 I CB -0.340 37.738 38.000 0.129 0.000 1.051 148 I HN 0.301 nan 8.210 nan 0.000 0.413 149 Q N 0.372 120.213 119.800 0.068 0.000 2.437 149 Q HA -0.164 4.177 4.340 0.002 0.000 0.210 149 Q C 1.688 177.712 176.000 0.042 0.000 0.972 149 Q CA 0.907 56.739 55.803 0.047 0.000 0.903 149 Q CB 0.054 28.814 28.738 0.036 0.000 0.967 149 Q HN 0.466 nan 8.270 nan 0.000 0.486 150 K N -0.257 120.170 120.400 0.046 0.000 2.393 150 K HA 0.129 4.450 4.320 0.002 0.000 0.193 150 K C 0.134 176.761 176.600 0.045 0.000 1.026 150 K CA -0.014 56.294 56.287 0.035 0.000 1.064 150 K CB 0.424 32.938 32.500 0.023 0.000 0.833 150 K HN 0.108 nan 8.250 nan 0.000 0.521 151 L N 2.144 123.407 121.223 0.066 0.000 2.418 151 L HA 0.216 4.557 4.340 0.002 0.000 0.265 151 L C -2.111 174.800 176.870 0.068 0.000 1.143 151 L CA -2.305 52.581 54.840 0.076 0.000 0.809 151 L CB -0.015 42.119 42.059 0.125 0.000 1.124 151 L HN -0.178 nan 8.230 nan 0.000 0.456 152 P HA 0.016 nan 4.420 nan 0.000 0.267 152 P C -0.028 177.321 177.300 0.082 0.000 1.200 152 P CA -0.241 62.898 63.100 0.065 0.000 0.772 152 P CB 0.460 32.197 31.700 0.062 0.000 0.855 153 K N 2.209 122.653 120.400 0.074 0.000 2.283 153 K HA -0.090 4.231 4.320 0.002 0.000 0.202 153 K C 1.519 178.203 176.600 0.139 0.000 1.048 153 K CA 1.249 57.583 56.287 0.078 0.000 0.948 153 K CB -0.110 32.429 32.500 0.064 0.000 0.742 153 K HN 0.427 nan 8.250 nan 0.000 0.458 154 R N 0.546 121.135 120.500 0.148 0.000 2.307 154 R HA 0.049 4.390 4.340 0.002 0.000 0.199 154 R C 0.329 176.788 176.300 0.265 0.000 1.000 154 R CA 0.006 56.222 56.100 0.193 0.000 1.023 154 R CB 0.156 30.522 30.300 0.110 0.000 0.908 154 R HN -0.151 nan 8.270 nan 0.000 0.473 155 V N 2.395 122.449 119.914 0.234 0.000 2.427 155 V HA 0.040 4.161 4.120 0.002 0.000 0.268 155 V C 0.374 176.656 176.094 0.314 0.000 1.046 155 V CA -0.015 62.441 62.300 0.261 0.000 0.970 155 V CB 0.410 32.364 31.823 0.219 0.000 1.001 155 V HN 0.259 nan 8.190 nan 0.000 0.476 156 H N 4.864 124.012 119.070 0.131 0.000 2.525 156 H HA 0.557 5.114 4.556 0.002 0.000 0.340 156 H C -0.823 174.570 175.328 0.109 0.000 1.168 156 H CA -0.958 55.156 56.048 0.110 0.000 1.247 156 H CB 2.401 32.215 29.762 0.086 0.000 1.568 156 H HN 0.345 nan 8.280 nan 0.000 0.536 157 I N 2.470 123.128 120.570 0.146 0.000 2.439 157 I HA 0.069 4.240 4.170 0.002 0.000 0.285 157 I C -0.035 176.125 176.117 0.070 0.000 1.021 157 I CA -0.373 60.946 61.300 0.032 0.000 1.091 157 I CB 1.319 39.303 38.000 -0.027 0.000 1.242 157 I HN 0.558 nan 8.210 nan 0.000 0.439 158 N N 6.493 125.240 118.700 0.079 0.000 2.444 158 N HA 0.358 5.099 4.740 0.002 0.000 0.262 158 N C -1.280 174.304 175.510 0.123 0.000 0.974 158 N CA -0.305 52.809 53.050 0.107 0.000 0.933 158 N CB 2.024 40.568 38.487 0.095 0.000 1.137 158 N HN 0.250 nan 8.380 nan 0.000 0.498 159 V N 4.836 124.842 119.914 0.154 0.000 2.385 159 V HA 0.367 4.489 4.120 0.002 0.000 0.269 159 V C 0.373 176.586 176.094 0.198 0.000 1.043 159 V CA -0.424 61.992 62.300 0.192 0.000 0.906 159 V CB 0.467 32.419 31.823 0.214 0.000 0.995 159 V HN 0.547 nan 8.190 nan 0.000 0.467 160 R N 3.304 123.909 120.500 0.176 0.000 2.437 160 R HA 0.653 4.994 4.340 0.002 0.000 0.310 160 R C 0.215 176.492 176.300 -0.038 0.000 0.955 160 R CA -0.462 55.649 56.100 0.018 0.000 0.851 160 R CB 2.194 32.407 30.300 -0.145 0.000 1.161 160 R HN 0.838 nan 8.270 nan 0.000 0.446 161 G N 2.500 111.187 108.800 -0.188 0.000 2.388 161 G HA2 0.653 4.614 3.960 0.002 0.000 0.330 161 G HA3 0.653 4.614 3.960 0.002 0.000 0.330 161 G C -1.053 173.572 174.900 -0.458 0.000 1.142 161 G CA -0.284 44.742 45.100 -0.125 0.000 0.908 161 G HN 0.347 nan 8.290 nan 0.000 0.473 162 F N -0.062 119.920 119.950 0.054 0.000 2.601 162 F HA 0.656 5.184 4.527 0.002 0.000 0.309 162 F C 0.539 176.318 175.800 -0.035 0.000 1.089 162 F CA -0.702 57.310 58.000 0.021 0.000 0.940 162 F CB 2.906 41.919 39.000 0.021 0.000 1.273 162 F HN 0.661 nan 8.300 nan 0.000 0.450 163 T N -2.188 112.432 114.554 0.111 0.000 2.926 163 T HA 0.612 4.963 4.350 0.002 0.000 0.289 163 T C -0.683 173.991 174.700 -0.044 0.000 1.054 163 T CA -0.859 61.245 62.100 0.006 0.000 1.015 163 T CB 1.895 70.738 68.868 -0.041 0.000 1.167 163 T HN 0.538 nan 8.240 nan 0.000 0.526 164 D N -0.043 120.315 120.400 -0.070 0.000 2.425 164 D HA 0.235 4.877 4.640 0.002 0.000 0.274 164 D C 0.305 176.435 176.300 -0.283 0.000 1.242 164 D CA -0.317 53.619 54.000 -0.107 0.000 1.060 164 D CB 0.053 40.828 40.800 -0.041 0.000 1.112 164 D HN 0.679 nan 8.370 nan 0.000 0.561 165 D N -2.632 117.632 120.400 -0.228 0.000 2.593 165 D HA 0.077 4.719 4.640 0.002 0.000 0.241 165 D C -0.433 175.815 176.300 -0.086 0.000 1.257 165 D CA -0.488 53.328 54.000 -0.307 0.000 0.828 165 D CB -0.862 39.830 40.800 -0.180 0.000 1.049 165 D HN 0.191 nan 8.370 nan 0.000 0.490 166 T N 3.016 117.570 114.554 0.000 0.000 2.831 166 T HA 0.137 4.488 4.350 0.002 0.000 0.291 166 T C -2.293 172.533 174.700 0.210 0.000 0.981 166 T CA -0.521 61.635 62.100 0.093 0.000 1.174 166 T CB 0.621 69.543 68.868 0.091 0.000 0.929 166 T HN 0.118 nan 8.240 nan 0.000 0.532 167 P HA 0.031 nan 4.420 nan 0.000 0.263 167 P C -0.178 177.172 177.300 0.085 0.000 1.175 167 P CA -0.099 63.075 63.100 0.122 0.000 0.761 167 P CB 0.303 32.045 31.700 0.069 0.000 0.794 168 L N 3.529 124.753 121.223 0.003 0.000 2.485 168 L HA 0.188 4.529 4.340 0.002 0.000 0.279 168 L C 0.497 177.373 176.870 0.009 0.000 1.124 168 L CA 0.201 55.025 54.840 -0.027 0.000 0.888 168 L CB 0.100 42.082 42.059 -0.128 0.000 1.217 168 L HN 0.171 nan 8.230 nan 0.000 0.464 169 V N 4.061 123.994 119.914 0.032 0.000 2.823 169 V HA 0.587 4.708 4.120 0.002 0.000 0.312 169 V C 0.452 176.565 176.094 0.031 0.000 1.072 169 V CA -0.064 62.253 62.300 0.028 0.000 0.937 169 V CB 1.621 33.463 31.823 0.032 0.000 1.013 169 V HN 0.767 nan 8.190 nan 0.000 0.430 170 K N 1.964 122.375 120.400 0.020 0.000 3.156 170 K HA -0.161 4.160 4.320 0.002 0.000 0.266 170 K C 0.030 176.640 176.600 0.017 0.000 0.966 170 K CA 1.662 57.958 56.287 0.015 0.000 0.719 170 K CB -2.359 30.152 32.500 0.019 0.000 1.333 170 K HN 1.532 nan 8.250 nan 0.000 0.468 171 T N -2.353 112.208 114.554 0.010 0.000 2.894 171 T HA 0.580 4.931 4.350 0.002 0.000 0.309 171 T C 1.055 175.716 174.700 -0.066 0.000 1.208 171 T CA 0.176 62.277 62.100 0.002 0.000 1.016 171 T CB 1.581 70.505 68.868 0.094 0.000 1.192 171 T HN 0.627 nan 8.240 nan 0.000 0.491 172 R N 1.891 122.277 120.500 -0.190 0.000 2.105 172 R HA -0.000 4.341 4.340 0.002 0.000 0.239 172 R C -0.104 176.003 176.300 -0.321 0.000 1.135 172 R CA 1.407 57.311 56.100 -0.327 0.000 0.967 172 R CB -0.343 29.628 30.300 -0.549 0.000 0.861 172 R HN 0.502 nan 8.270 nan 0.000 0.442 173 F N 1.037 120.970 119.950 -0.029 0.000 2.443 173 F HA 0.167 4.695 4.527 0.002 0.000 0.353 173 F C 1.277 177.039 175.800 -0.062 0.000 1.101 173 F CA -0.266 57.709 58.000 -0.041 0.000 1.226 173 F CB 1.039 40.011 39.000 -0.047 0.000 1.140 173 F HN -0.183 nan 8.300 nan 0.000 0.557 174 K N 0.621 121.105 120.400 0.139 0.000 2.242 174 K HA 0.071 4.392 4.320 0.002 0.000 0.200 174 K C 0.237 176.836 176.600 -0.002 0.000 1.050 174 K CA 0.513 56.828 56.287 0.046 0.000 0.981 174 K CB 0.202 32.728 32.500 0.043 0.000 0.795 174 K HN 0.621 nan 8.250 nan 0.000 0.477 175 S N -1.691 114.015 115.700 0.010 0.000 2.595 175 S HA 0.308 4.780 4.470 0.002 0.000 0.281 175 S C 0.196 174.713 174.600 -0.138 0.000 1.117 175 S CA -0.807 57.357 58.200 -0.060 0.000 0.873 175 S CB 1.078 64.330 63.200 0.086 0.000 1.108 175 S HN 0.200 nan 8.310 nan 0.000 0.477 176 H N -0.335 118.690 119.070 -0.075 0.000 2.495 176 H HA 0.107 4.664 4.556 0.002 0.000 0.287 176 H C 0.730 175.923 175.328 -0.224 0.000 1.033 176 H CA 1.773 57.713 56.048 -0.180 0.000 1.307 176 H CB -0.249 29.374 29.762 -0.232 0.000 1.401 176 H HN 0.695 nan 8.280 nan 0.000 0.555 177 Y N 0.727 121.044 120.300 0.028 0.000 2.352 177 Y HA -0.141 4.410 4.550 0.002 0.000 0.292 177 Y C 2.074 177.934 175.900 -0.067 0.000 1.136 177 Y CA 0.896 58.981 58.100 -0.025 0.000 1.227 177 Y CB 0.254 38.698 38.460 -0.028 0.000 0.991 177 Y HN 0.312 nan 8.280 nan 0.000 0.545 178 E N -0.465 119.764 120.200 0.049 0.000 2.086 178 E HA -0.143 4.208 4.350 0.002 0.000 0.190 178 E C 1.934 178.295 176.600 -0.397 0.000 0.975 178 E CA 0.684 57.076 56.400 -0.013 0.000 0.813 178 E CB -0.216 29.590 29.700 0.178 0.000 0.768 178 E HN 0.246 nan 8.360 nan 0.000 0.457 179 L N 1.516 122.272 121.223 -0.779 0.000 2.012 179 L HA -0.161 4.180 4.340 0.002 0.000 0.210 179 L C 2.234 178.760 176.870 -0.574 0.000 1.073 179 L CA 2.197 56.310 54.840 -1.213 0.000 0.748 179 L CB -0.703 40.884 42.059 -0.787 0.000 0.891 179 L HN 0.051 nan 8.230 nan 0.000 0.431 180 A N -0.649 121.991 122.820 -0.300 0.000 1.933 180 A HA -0.063 4.258 4.320 0.002 0.000 0.218 180 A C 2.438 179.979 177.584 -0.072 0.000 1.175 180 A CA 1.778 53.715 52.037 -0.167 0.000 0.628 180 A CB -1.128 17.813 19.000 -0.097 0.000 0.814 180 A HN 0.609 nan 8.150 nan 0.000 0.444 181 A N -0.013 122.801 122.820 -0.009 0.000 1.898 181 A HA -0.178 4.143 4.320 0.002 0.000 0.216 181 A C 2.024 179.650 177.584 0.070 0.000 1.181 181 A CA 1.570 53.691 52.037 0.140 0.000 0.620 181 A CB -0.604 18.507 19.000 0.185 0.000 0.819 181 A HN 0.559 nan 8.150 nan 0.000 0.442 182 N N -0.359 118.320 118.700 -0.036 0.000 2.166 182 N HA -0.123 4.618 4.740 0.002 0.000 0.186 182 N C 1.933 177.423 175.510 -0.033 0.000 1.019 182 N CA 1.156 54.216 53.050 0.017 0.000 0.856 182 N CB -0.224 38.308 38.487 0.076 0.000 0.993 182 N HN 0.515 nan 8.380 nan 0.000 0.426 183 R N 0.695 121.093 120.500 -0.171 0.000 2.073 183 R HA -0.025 4.316 4.340 0.002 0.000 0.234 183 R C 2.293 178.626 176.300 0.053 0.000 1.134 183 R CA 1.418 57.397 56.100 -0.202 0.000 0.952 183 R CB -0.275 29.669 30.300 -0.592 0.000 0.850 183 R HN 0.149 nan 8.270 nan 0.000 0.433 184 A N 0.584 123.449 122.820 0.075 0.000 1.855 184 A HA -0.209 4.112 4.320 0.002 0.000 0.215 184 A C 2.025 179.637 177.584 0.047 0.000 1.191 184 A CA 1.204 53.335 52.037 0.157 0.000 0.613 184 A CB -0.838 18.323 19.000 0.268 0.000 0.829 184 A HN 0.442 nan 8.150 nan 0.000 0.442 185 Y N 0.879 120.978 120.300 -0.334 0.000 2.114 185 Y HA -0.249 4.302 4.550 0.002 0.000 0.282 185 Y C 2.433 178.162 175.900 -0.285 0.000 1.165 185 Y CA 2.167 59.866 58.100 -0.668 0.000 1.148 185 Y CB -0.459 37.496 38.460 -0.842 0.000 0.972 185 Y HN 0.265 nan 8.280 nan 0.000 0.504 186 R N -0.772 119.545 120.500 -0.305 0.000 2.092 186 R HA -0.111 4.230 4.340 0.002 0.000 0.231 186 R C 2.221 178.393 176.300 -0.214 0.000 1.119 186 R CA 1.529 57.435 56.100 -0.324 0.000 0.970 186 R CB -0.537 29.706 30.300 -0.095 0.000 0.864 186 R HN 0.289 nan 8.270 nan 0.000 0.440 187 V N 1.307 121.171 119.914 -0.084 0.000 2.307 187 V HA -0.278 3.843 4.120 0.002 0.000 0.245 187 V C 2.403 178.438 176.094 -0.098 0.000 1.045 187 V CA 1.722 63.970 62.300 -0.087 0.000 1.024 187 V CB -0.439 31.394 31.823 0.016 0.000 0.651 187 V HN 0.354 nan 8.190 nan 0.000 0.449 188 M N -0.321 119.239 119.600 -0.067 0.000 2.106 188 M HA -0.264 4.217 4.480 0.002 0.000 0.259 188 M C 2.350 178.575 176.300 -0.125 0.000 1.068 188 M CA 1.966 57.236 55.300 -0.049 0.000 1.100 188 M CB -0.265 32.351 32.600 0.026 0.000 1.351 188 M HN 0.272 nan 8.290 nan 0.000 0.404 189 K N -0.610 119.621 120.400 -0.282 0.000 2.063 189 K HA -0.154 4.167 4.320 0.002 0.000 0.208 189 K C 1.747 178.220 176.600 -0.211 0.000 1.048 189 K CA 1.684 57.801 56.287 -0.284 0.000 0.928 189 K CB -0.429 31.804 32.500 -0.444 0.000 0.713 189 K HN 0.295 nan 8.250 nan 0.000 0.442 190 V N 2.064 121.850 119.914 -0.214 0.000 2.343 190 V HA -0.234 3.887 4.120 0.002 0.000 0.247 190 V C 2.289 178.311 176.094 -0.120 0.000 1.051 190 V CA 1.550 63.715 62.300 -0.225 0.000 1.036 190 V CB -0.496 31.212 31.823 -0.192 0.000 0.654 190 V HN 0.259 nan 8.190 nan 0.000 0.451 191 L N -0.694 120.511 121.223 -0.030 0.000 2.079 191 L HA -0.194 4.147 4.340 0.002 0.000 0.210 191 L C 2.345 179.241 176.870 0.043 0.000 1.081 191 L CA 1.677 56.553 54.840 0.058 0.000 0.752 191 L CB -0.508 41.577 42.059 0.043 0.000 0.896 191 L HN 0.264 nan 8.230 nan 0.000 0.433 192 I N -0.811 119.750 120.570 -0.016 0.000 2.315 192 I HA -0.281 3.890 4.170 0.002 0.000 0.248 192 I C 2.547 178.640 176.117 -0.039 0.000 1.117 192 I CA 1.156 62.445 61.300 -0.018 0.000 1.404 192 I CB -0.249 37.735 38.000 -0.027 0.000 1.071 192 I HN 0.288 nan 8.210 nan 0.000 0.419 193 Q N -0.366 119.366 119.800 -0.112 0.000 2.226 193 Q HA -0.173 4.168 4.340 0.002 0.000 0.204 193 Q C 1.151 177.072 176.000 -0.132 0.000 0.975 193 Q CA 1.398 57.095 55.803 -0.177 0.000 0.866 193 Q CB -0.027 28.512 28.738 -0.330 0.000 0.915 193 Q HN 0.617 nan 8.270 nan 0.000 0.440 194 Y N -1.230 119.050 120.300 -0.033 0.000 2.532 194 Y HA 0.210 4.761 4.550 0.002 0.000 0.283 194 Y C 1.206 177.098 175.900 -0.012 0.000 1.181 194 Y CA -0.176 57.910 58.100 -0.023 0.000 1.256 194 Y CB 1.022 39.465 38.460 -0.027 0.000 1.112 194 Y HN 0.219 nan 8.280 nan 0.000 0.521 195 G N -0.082 108.787 108.800 0.116 0.000 2.176 195 G HA2 -0.267 3.694 3.960 0.002 0.000 0.232 195 G HA3 -0.267 3.694 3.960 0.002 0.000 0.232 195 G C -0.056 174.876 174.900 0.053 0.000 0.986 195 G CA -0.048 45.093 45.100 0.069 0.000 0.643 195 G HN 0.068 nan 8.290 nan 0.000 0.522 196 V N 1.415 121.363 119.914 0.058 0.000 2.572 196 V HA 0.171 4.292 4.120 0.002 0.000 0.291 196 V C 1.188 177.296 176.094 0.023 0.000 1.039 196 V CA 0.097 62.422 62.300 0.040 0.000 1.055 196 V CB 1.233 33.084 31.823 0.047 0.000 0.969 196 V HN 0.524 nan 8.190 nan 0.000 0.482 197 N N 6.044 124.751 118.700 0.010 0.000 2.411 197 N HA 0.008 4.749 4.740 0.002 0.000 0.265 197 N C -1.576 173.932 175.510 -0.004 0.000 1.266 197 N CA -1.114 51.937 53.050 0.001 0.000 0.889 197 N CB 1.025 39.505 38.487 -0.013 0.000 1.069 197 N HN 0.386 nan 8.380 nan 0.000 0.476 198 P HA -0.186 nan 4.420 nan 0.000 0.217 198 P C 0.791 178.105 177.300 0.024 0.000 1.151 198 P CA 1.143 64.260 63.100 0.029 0.000 0.849 198 P CB 0.112 31.836 31.700 0.039 0.000 0.787 199 N N -0.451 118.255 118.700 0.009 0.000 2.192 199 N HA -0.199 4.542 4.740 0.002 0.000 0.188 199 N C 1.457 176.902 175.510 -0.110 0.000 1.013 199 N CA 1.310 54.365 53.050 0.007 0.000 0.863 199 N CB -0.463 38.036 38.487 0.021 0.000 0.990 199 N HN 0.239 nan 8.380 nan 0.000 0.430 200 Q N -0.897 118.756 119.800 -0.244 0.000 2.365 200 Q HA 0.191 4.532 4.340 0.002 0.000 0.203 200 Q C -0.385 175.507 176.000 -0.180 0.000 0.929 200 Q CA 0.097 55.581 55.803 -0.532 0.000 0.948 200 Q CB 0.557 29.077 28.738 -0.363 0.000 1.043 200 Q HN 0.360 nan 8.270 nan 0.000 0.505 201 L N 0.332 121.543 121.223 -0.021 0.000 2.354 201 L HA 0.475 4.816 4.340 0.002 0.000 0.269 201 L C -0.329 176.618 176.870 0.127 0.000 1.005 201 L CA -0.631 54.248 54.840 0.065 0.000 0.819 201 L CB 2.083 44.182 42.059 0.066 0.000 1.311 201 L HN -0.005 nan 8.230 nan 0.000 0.423 202 S N 1.016 116.807 115.700 0.152 0.000 2.638 202 S HA 0.772 5.243 4.470 0.002 0.000 0.274 202 S C -1.067 173.678 174.600 0.241 0.000 1.157 202 S CA -0.765 57.533 58.200 0.163 0.000 0.826 202 S CB 2.108 65.355 63.200 0.078 0.000 1.139 202 S HN 0.439 nan 8.310 nan 0.000 0.474 203 F N -0.755 119.239 119.950 0.072 0.000 2.565 203 F HA 0.924 5.452 4.527 0.002 0.000 0.313 203 F C -0.896 174.928 175.800 0.041 0.000 1.091 203 F CA -0.692 57.352 58.000 0.074 0.000 0.915 203 F CB 1.735 40.803 39.000 0.115 0.000 1.208 203 F HN 0.595 nan 8.300 nan 0.000 0.453 204 S N 1.413 117.140 115.700 0.044 0.000 2.541 204 S HA 0.587 5.058 4.470 0.002 0.000 0.280 204 S C -1.183 173.456 174.600 0.064 0.000 1.112 204 S CA -0.892 57.271 58.200 -0.062 0.000 0.925 204 S CB 1.727 64.948 63.200 0.034 0.000 1.067 204 S HN 0.849 nan 8.310 nan 0.000 0.479 205 S N 1.272 116.964 115.700 -0.014 0.000 2.429 205 S HA 0.469 4.940 4.470 0.002 0.000 0.302 205 S C -0.628 173.971 174.600 -0.002 0.000 1.115 205 S CA -0.464 57.758 58.200 0.037 0.000 1.095 205 S CB 0.142 63.409 63.200 0.112 0.000 0.987 205 S HN 0.710 nan 8.310 nan 0.000 0.474 206 Y N 4.062 124.211 120.300 -0.252 0.000 2.458 206 Y HA 0.269 4.820 4.550 0.002 0.000 0.256 206 Y C 1.902 177.763 175.900 -0.065 0.000 1.159 206 Y CA 0.178 58.203 58.100 -0.124 0.000 1.261 206 Y CB 0.195 38.448 38.460 -0.345 0.000 1.119 206 Y HN 1.057 nan 8.280 nan 0.000 0.524 207 G N 1.144 109.879 108.800 -0.109 0.000 2.634 207 G HA2 -0.454 3.508 3.960 0.002 0.000 0.309 207 G HA3 -0.454 3.508 3.960 0.002 0.000 0.309 207 G C 1.256 176.036 174.900 -0.199 0.000 1.265 207 G CA 0.873 45.694 45.100 -0.465 0.000 0.998 207 G HN 0.558 nan 8.290 nan 0.000 0.551 208 S N 0.320 115.841 115.700 -0.298 0.000 2.593 208 S HA 0.357 4.828 4.470 0.002 0.000 0.217 208 S C 1.209 175.786 174.600 -0.039 0.000 0.966 208 S CA 1.293 59.377 58.200 -0.194 0.000 0.914 208 S CB -0.585 62.409 63.200 -0.344 0.000 0.776 208 S HN 1.931 nan 8.310 nan 0.000 0.523 209 T N 0.285 114.867 114.554 0.048 0.000 2.788 209 T HA 0.317 4.668 4.350 0.002 0.000 0.287 209 T C 0.141 174.995 174.700 0.257 0.000 1.007 209 T CA -0.534 61.657 62.100 0.153 0.000 1.005 209 T CB -0.042 68.955 68.868 0.214 0.000 1.012 209 T HN 0.226 nan 8.240 nan 0.000 0.530 210 N N 1.089 119.907 118.700 0.197 0.000 2.705 210 N HA -0.099 4.642 4.740 0.002 0.000 0.255 210 N C -2.453 173.039 175.510 -0.030 0.000 1.008 210 N CA 0.580 53.701 53.050 0.117 0.000 0.742 210 N CB -1.400 37.207 38.487 0.199 0.000 0.906 210 N HN 0.662 nan 8.380 nan 0.000 0.541 211 P HA 0.132 nan 4.420 nan 0.000 0.272 211 P C 1.431 178.654 177.300 -0.129 0.000 1.230 211 P CA -0.406 62.644 63.100 -0.083 0.000 0.788 211 P CB 0.995 32.668 31.700 -0.046 0.000 0.949 212 I N 0.101 120.576 120.570 -0.157 0.000 2.233 212 I HA -0.094 4.077 4.170 0.002 0.000 0.243 212 I C 1.340 177.408 176.117 -0.080 0.000 1.093 212 I CA 1.304 62.524 61.300 -0.133 0.000 1.380 212 I CB -0.204 37.717 38.000 -0.130 0.000 1.067 212 I HN 0.407 nan 8.210 nan 0.000 0.413 213 A N -0.064 122.718 122.820 -0.064 0.000 2.387 213 A HA 0.665 4.986 4.320 0.002 0.000 0.303 213 A C -2.538 175.025 177.584 -0.035 0.000 1.145 213 A CA -1.485 50.526 52.037 -0.043 0.000 0.801 213 A CB 0.517 19.496 19.000 -0.035 0.000 1.342 213 A HN -0.135 nan 8.150 nan 0.000 0.440 214 P HA 0.129 nan 4.420 nan 0.000 0.268 214 P C -0.452 176.836 177.300 -0.020 0.000 1.205 214 P CA -0.172 62.915 63.100 -0.021 0.000 0.771 214 P CB 0.362 32.052 31.700 -0.016 0.000 0.858 215 N N 2.399 121.086 118.700 -0.022 0.000 2.843 215 N HA -0.020 4.721 4.740 0.002 0.000 0.284 215 N C 0.112 175.614 175.510 -0.013 0.000 1.274 215 N CA 0.285 53.322 53.050 -0.022 0.000 1.045 215 N CB -0.071 38.396 38.487 -0.034 0.000 1.370 215 N HN 0.518 nan 8.380 nan 0.000 0.525 216 D N -1.770 118.624 120.400 -0.009 0.000 2.433 216 D HA 0.001 4.642 4.640 0.002 0.000 0.211 216 D C 0.304 176.602 176.300 -0.002 0.000 1.114 216 D CA -0.052 53.945 54.000 -0.005 0.000 0.837 216 D CB 0.176 40.973 40.800 -0.006 0.000 0.984 216 D HN 0.080 nan 8.370 nan 0.000 0.505 217 S N -1.335 114.364 115.700 -0.002 0.000 2.596 217 S HA 0.369 4.840 4.470 0.002 0.000 0.270 217 S C 0.387 174.990 174.600 0.004 0.000 1.155 217 S CA -0.850 57.351 58.200 0.002 0.000 0.827 217 S CB 1.204 64.404 63.200 0.000 0.000 1.130 217 S HN -0.011 nan 8.310 nan 0.000 0.467 218 L N 0.864 122.092 121.223 0.008 0.000 2.141 218 L HA -0.010 4.331 4.340 0.002 0.000 0.209 218 L C 2.191 179.069 176.870 0.014 0.000 1.094 218 L CA 1.609 56.457 54.840 0.013 0.000 0.763 218 L CB -0.355 41.714 42.059 0.016 0.000 0.908 218 L HN 0.862 nan 8.230 nan 0.000 0.437 219 E N -0.538 119.667 120.200 0.009 0.000 2.072 219 E HA -0.158 4.193 4.350 0.002 0.000 0.190 219 E C 1.792 178.395 176.600 0.005 0.000 0.982 219 E CA 1.346 57.751 56.400 0.008 0.000 0.803 219 E CB -0.258 29.444 29.700 0.004 0.000 0.755 219 E HN 0.512 nan 8.360 nan 0.000 0.453 220 N N 0.449 119.149 118.700 -0.000 0.000 2.106 220 N HA -0.079 4.662 4.740 0.002 0.000 0.188 220 N C 1.820 177.327 175.510 -0.005 0.000 1.029 220 N CA 0.602 53.648 53.050 -0.007 0.000 0.848 220 N CB -0.004 38.477 38.487 -0.011 0.000 1.007 220 N HN 0.023 nan 8.380 nan 0.000 0.423 221 R N 0.648 121.147 120.500 -0.001 0.000 2.105 221 R HA -0.095 4.246 4.340 0.002 0.000 0.239 221 R C 2.156 178.465 176.300 0.016 0.000 1.135 221 R CA 1.253 57.353 56.100 0.001 0.000 0.967 221 R CB -0.260 30.042 30.300 0.003 0.000 0.861 221 R HN 0.314 nan 8.270 nan 0.000 0.442 222 M N 0.444 120.059 119.600 0.025 0.000 2.159 222 M HA -0.175 4.307 4.480 0.002 0.000 0.263 222 M C 1.844 178.174 176.300 0.050 0.000 1.063 222 M CA 1.675 57.002 55.300 0.045 0.000 1.110 222 M CB -0.044 32.582 32.600 0.043 0.000 1.374 222 M HN 0.009 nan 8.290 nan 0.000 0.411 223 K N -0.154 120.262 120.400 0.025 0.000 2.362 223 K HA -0.057 4.264 4.320 0.002 0.000 0.200 223 K C 1.324 177.930 176.600 0.011 0.000 1.046 223 K CA 0.671 56.968 56.287 0.016 0.000 0.952 223 K CB -0.191 32.303 32.500 -0.011 0.000 0.753 223 K HN 0.335 nan 8.250 nan 0.000 0.466 224 N N 0.939 119.645 118.700 0.011 0.000 2.409 224 N HA -0.052 4.689 4.740 0.002 0.000 0.179 224 N C -0.042 175.512 175.510 0.073 0.000 1.032 224 N CA 0.532 53.585 53.050 0.005 0.000 0.898 224 N CB 0.033 38.511 38.487 -0.014 0.000 0.971 224 N HN 0.136 nan 8.380 nan 0.000 0.441 225 N N 2.561 121.323 118.700 0.102 0.000 2.605 225 N HA 0.037 4.778 4.740 0.002 0.000 0.258 225 N C 0.057 175.740 175.510 0.289 0.000 1.156 225 N CA 0.174 53.316 53.050 0.154 0.000 1.008 225 N CB 0.557 39.128 38.487 0.140 0.000 1.354 225 N HN 0.305 nan 8.380 nan 0.000 0.509 226 R N -0.440 120.256 120.500 0.326 0.000 2.733 226 R HA 0.456 4.797 4.340 0.002 0.000 0.272 226 R C -2.066 174.541 176.300 0.512 0.000 1.029 226 R CA -0.626 55.740 56.100 0.443 0.000 0.888 226 R CB 0.568 31.012 30.300 0.239 0.000 1.251 226 R HN -0.091 nan 8.270 nan 0.000 0.464 227 V N 1.348 121.596 119.914 0.555 0.000 2.495 227 V HA 0.444 4.565 4.120 0.002 0.000 0.298 227 V C -0.277 176.025 176.094 0.346 0.000 1.031 227 V CA -0.632 61.974 62.300 0.511 0.000 0.871 227 V CB 1.744 33.921 31.823 0.591 0.000 0.988 227 V HN 0.728 nan 8.190 nan 0.000 0.432 228 E N 3.967 124.394 120.200 0.378 0.000 2.207 228 E HA 0.543 4.894 4.350 0.002 0.000 0.270 228 E C -1.115 175.612 176.600 0.211 0.000 0.927 228 E CA -0.824 55.703 56.400 0.213 0.000 0.799 228 E CB 2.165 32.061 29.700 0.326 0.000 1.172 228 E HN 0.388 nan 8.360 nan 0.000 0.404 229 I N 2.929 123.500 120.570 0.001 0.000 2.315 229 I HA 0.260 4.431 4.170 0.002 0.000 0.291 229 I C -0.625 175.405 176.117 -0.144 0.000 1.006 229 I CA -0.245 61.004 61.300 -0.086 0.000 1.265 229 I CB -0.079 37.748 38.000 -0.290 0.000 1.387 229 I HN 0.414 nan 8.210 nan 0.000 0.475 230 F N 6.103 125.906 119.950 -0.246 0.000 2.443 230 F HA 0.486 5.014 4.527 0.002 0.000 0.335 230 F C -0.009 175.634 175.800 -0.263 0.000 1.104 230 F CA -0.584 57.321 58.000 -0.158 0.000 1.013 230 F CB 1.304 40.295 39.000 -0.015 0.000 1.136 230 F HN 0.163 nan 8.300 nan 0.000 0.470 231 F N 1.185 121.225 119.950 0.150 0.000 2.404 231 F HA 0.389 4.917 4.527 0.002 0.000 0.339 231 F C 0.487 176.378 175.800 0.152 0.000 1.105 231 F CA -0.687 57.390 58.000 0.129 0.000 1.087 231 F CB 1.668 40.704 39.000 0.060 0.000 1.143 231 F HN 0.277 nan 8.300 nan 0.000 0.491 232 S N 2.551 118.435 115.700 0.307 0.000 2.461 232 S HA 0.532 5.003 4.470 0.002 0.000 0.322 232 S C -0.539 174.177 174.600 0.193 0.000 1.063 232 S CA -0.222 58.110 58.200 0.219 0.000 1.120 232 S CB 0.442 63.744 63.200 0.169 0.000 0.968 232 S HN 0.763 nan 8.310 nan 0.000 0.467 233 T N 3.258 117.903 114.554 0.152 0.000 2.916 233 T HA 0.444 4.795 4.350 0.002 0.000 0.305 233 T C -1.123 173.621 174.700 0.073 0.000 1.119 233 T CA -0.758 61.412 62.100 0.116 0.000 1.008 233 T CB 1.260 70.194 68.868 0.111 0.000 1.129 233 T HN 0.772 nan 8.240 nan 0.000 0.480 234 D N 2.562 122.997 120.400 0.058 0.000 2.398 234 D HA 0.461 5.102 4.640 0.002 0.000 0.247 234 D C 1.538 177.857 176.300 0.032 0.000 1.227 234 D CA 0.008 54.032 54.000 0.040 0.000 0.980 234 D CB 0.464 41.285 40.800 0.034 0.000 1.106 234 D HN 0.552 nan 8.370 nan 0.000 0.493 235 A N 0.735 123.569 122.820 0.023 0.000 1.902 235 A HA -0.229 4.092 4.320 0.002 0.000 0.217 235 A C 1.805 179.398 177.584 0.015 0.000 1.181 235 A CA 1.423 53.470 52.037 0.016 0.000 0.623 235 A CB -0.759 18.249 19.000 0.013 0.000 0.818 235 A HN 0.611 nan 8.150 nan 0.000 0.443 236 N N 0.363 119.074 118.700 0.018 0.000 2.331 236 N HA -0.069 4.672 4.740 0.002 0.000 0.180 236 N C 0.619 176.141 175.510 0.020 0.000 1.019 236 N CA 1.281 54.342 53.050 0.018 0.000 0.881 236 N CB -0.299 38.198 38.487 0.018 0.000 0.972 236 N HN 0.425 nan 8.380 nan 0.000 0.435 237 D N 0.215 120.629 120.400 0.024 0.000 2.305 237 D HA 0.016 4.657 4.640 0.002 0.000 0.206 237 D C 1.923 178.230 176.300 0.011 0.000 0.974 237 D CA -0.062 53.953 54.000 0.026 0.000 0.871 237 D CB -0.059 40.767 40.800 0.043 0.000 0.947 237 D HN 0.074 nan 8.370 nan 0.000 0.516 238 L N 0.996 122.222 121.223 0.006 0.000 2.043 238 L HA -0.226 4.115 4.340 0.002 0.000 0.212 238 L C 2.060 178.925 176.870 -0.007 0.000 1.075 238 L CA 1.544 56.372 54.840 -0.019 0.000 0.752 238 L CB -0.380 41.669 42.059 -0.017 0.000 0.891 238 L HN -0.083 nan 8.230 nan 0.000 0.432 239 S N -0.921 114.791 115.700 0.019 0.000 2.368 239 S HA -0.178 4.293 4.470 0.002 0.000 0.224 239 S C 1.890 176.514 174.600 0.040 0.000 1.029 239 S CA 1.301 59.532 58.200 0.051 0.000 0.988 239 S CB -0.318 62.903 63.200 0.035 0.000 0.838 239 S HN 0.400 nan 8.310 nan 0.000 0.462 240 K N 1.263 121.672 120.400 0.015 0.000 2.063 240 K HA 0.006 4.327 4.320 0.002 0.000 0.208 240 K C 1.955 178.551 176.600 -0.007 0.000 1.048 240 K CA 1.351 57.640 56.287 0.004 0.000 0.928 240 K CB -0.462 32.043 32.500 0.008 0.000 0.713 240 K HN 0.306 nan 8.250 nan 0.000 0.442 241 I N 0.238 120.790 120.570 -0.030 0.000 2.208 241 I HA -0.319 3.852 4.170 0.002 0.000 0.245 241 I C 2.525 178.608 176.117 -0.056 0.000 1.097 241 I CA 1.349 62.587 61.300 -0.104 0.000 1.363 241 I CB -0.359 37.481 38.000 -0.267 0.000 1.051 241 I HN 0.270 nan 8.210 nan 0.000 0.413 242 H N 0.981 119.971 119.070 -0.133 0.000 2.321 242 H HA -0.170 4.387 4.556 0.002 0.000 0.300 242 H C 2.476 177.773 175.328 -0.052 0.000 1.087 242 H CA 1.936 57.924 56.048 -0.100 0.000 1.319 242 H CB -0.363 29.352 29.762 -0.079 0.000 1.379 242 H HN 0.374 nan 8.280 nan 0.000 0.501 243 S N -0.287 115.360 115.700 -0.089 0.000 2.368 243 S HA -0.117 4.354 4.470 0.002 0.000 0.225 243 S C 2.438 176.999 174.600 -0.064 0.000 1.030 243 S CA 1.393 59.510 58.200 -0.139 0.000 0.999 243 S CB -0.744 62.399 63.200 -0.096 0.000 0.844 243 S HN 0.453 nan 8.310 nan 0.000 0.459 244 I N 1.382 121.937 120.570 -0.025 0.000 2.208 244 I HA -0.167 4.004 4.170 0.002 0.000 0.245 244 I C 2.521 178.657 176.117 0.032 0.000 1.097 244 I CA 1.319 62.617 61.300 -0.004 0.000 1.363 244 I CB -0.402 37.602 38.000 0.007 0.000 1.051 244 I HN 0.305 nan 8.210 nan 0.000 0.413 245 L N 0.111 121.379 121.223 0.075 0.000 2.046 245 L HA -0.249 4.093 4.340 0.002 0.000 0.208 245 L C 2.172 179.185 176.870 0.238 0.000 1.077 245 L CA 1.296 56.267 54.840 0.219 0.000 0.747 245 L CB -0.683 41.484 42.059 0.181 0.000 0.896 245 L HN 0.254 nan 8.230 nan 0.000 0.432 246 D N 0.031 120.490 120.400 0.098 0.000 2.117 246 D HA -0.165 4.476 4.640 0.002 0.000 0.197 246 D C 1.900 178.211 176.300 0.018 0.000 0.987 246 D CA 1.263 55.293 54.000 0.051 0.000 0.829 246 D CB -0.416 40.341 40.800 -0.072 0.000 0.961 246 D HN 0.391 nan 8.370 nan 0.000 0.460 247 N N 0.215 118.901 118.700 -0.023 0.000 2.094 247 N HA -0.209 4.532 4.740 0.002 0.000 0.191 247 N C 1.672 177.128 175.510 -0.091 0.000 1.023 247 N CA 1.148 54.168 53.050 -0.050 0.000 0.857 247 N CB 0.008 38.464 38.487 -0.052 0.000 1.013 247 N HN 0.089 nan 8.380 nan 0.000 0.426 248 E N 0.378 120.489 120.200 -0.148 0.000 2.046 248 E HA -0.062 4.289 4.350 0.002 0.000 0.190 248 E C 1.090 177.418 176.600 -0.453 0.000 0.982 248 E CA 1.362 57.527 56.400 -0.391 0.000 0.800 248 E CB -0.051 29.243 29.700 -0.676 0.000 0.756 248 E HN 0.327 nan 8.360 nan 0.000 0.449 249 F N -0.173 119.792 119.950 0.024 0.000 2.656 249 F HA 0.303 4.831 4.527 0.002 0.000 0.291 249 F C 0.100 175.903 175.800 0.005 0.000 1.122 249 F CA -0.109 57.906 58.000 0.025 0.000 1.427 249 F CB 0.186 39.213 39.000 0.045 0.000 1.125 249 F HN -0.152 nan 8.300 nan 0.000 0.583 250 N N 1.150 119.933 118.700 0.137 0.000 2.479 250 N HA 0.309 5.050 4.740 0.002 0.000 0.261 250 N C -2.431 173.090 175.510 0.019 0.000 0.979 250 N CA -1.554 51.538 53.050 0.070 0.000 0.930 250 N CB 0.732 39.254 38.487 0.058 0.000 1.172 250 N HN -0.139 nan 8.380 nan 0.000 0.499 251 P HA 0.000 nan 4.420 nan 0.000 0.216 251 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 251 P CB 0.000 31.697 31.700 -0.005 0.000 0.726