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_H DATA FIRST_RESID 119 DATA SEQUENCE GIDPFTFENA TSDAINQDMM LYIERIAKII QKLPKRVHIN VRGFTDDTPL DATA SEQUENCE VKTRFKSHYE LAANRAYRVM KVLIQYGVNP NQLSFSSYGS TNPIAPNDSL DATA SEQUENCE ENRMKNNRVE IFFSTDANDL SKIHSILDNE FN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 119 G C 0.000 174.770 174.900 -0.216 0.000 0.946 119 G CA 0.000 45.017 45.100 -0.139 0.000 0.502 120 I N 3.767 124.121 120.570 -0.360 0.000 3.388 120 I HA -0.004 4.166 4.170 0.000 0.000 0.298 120 I C -0.078 175.897 176.117 -0.235 0.000 1.238 120 I CA 0.358 61.373 61.300 -0.475 0.000 1.376 120 I CB -0.552 37.129 38.000 -0.532 0.000 1.470 120 I HN 0.129 nan 8.210 nan 0.000 0.547 121 D N 8.947 129.265 120.400 -0.137 0.000 2.357 121 D HA 0.173 4.813 4.640 0.000 0.000 0.242 121 D C -1.754 174.485 176.300 -0.102 0.000 1.153 121 D CA -0.761 53.184 54.000 -0.091 0.000 0.918 121 D CB 0.326 41.069 40.800 -0.095 0.000 1.181 121 D HN 0.280 nan 8.370 nan 0.000 0.435 122 P HA 0.170 nan 4.420 nan 0.000 0.275 122 P C -0.698 176.525 177.300 -0.128 0.000 1.266 122 P CA -0.393 62.591 63.100 -0.193 0.000 0.793 122 P CB 0.422 32.095 31.700 -0.044 0.000 1.074 123 F N -0.671 119.372 119.950 0.155 0.000 2.390 123 F HA 0.269 4.796 4.527 0.000 0.000 0.361 123 F C 1.094 176.944 175.800 0.083 0.000 1.124 123 F CA -0.046 58.013 58.000 0.098 0.000 1.149 123 F CB 0.130 39.137 39.000 0.013 0.000 1.160 123 F HN -0.029 nan 8.300 nan 0.000 0.501 124 T N 4.509 119.163 114.554 0.168 0.000 2.799 124 T HA 0.473 4.823 4.350 0.000 0.000 0.286 124 T C -0.251 174.478 174.700 0.049 0.000 0.973 124 T CA -0.332 61.869 62.100 0.169 0.000 1.035 124 T CB 0.444 69.376 68.868 0.107 0.000 0.932 124 T HN 0.162 nan 8.240 nan 0.000 0.469 125 F N 1.038 121.063 119.950 0.124 0.000 2.380 125 F HA 0.307 4.835 4.527 0.000 0.000 0.321 125 F C 1.899 177.749 175.800 0.082 0.000 1.103 125 F CA -0.673 57.389 58.000 0.103 0.000 1.067 125 F CB 0.867 39.926 39.000 0.098 0.000 1.265 125 F HN 0.655 nan 8.300 nan 0.000 0.517 126 E N 0.535 120.877 120.200 0.236 0.000 2.038 126 E HA -0.190 4.161 4.350 0.000 0.000 0.195 126 E C -0.265 176.416 176.600 0.136 0.000 1.000 126 E CA 1.645 58.132 56.400 0.144 0.000 0.803 126 E CB -0.071 29.705 29.700 0.126 0.000 0.750 126 E HN 0.657 nan 8.360 nan 0.000 0.448 127 N N -2.772 116.023 118.700 0.158 0.000 2.774 127 N HA 0.403 5.143 4.740 0.000 0.000 0.264 127 N C 0.032 175.620 175.510 0.130 0.000 1.415 127 N CA -0.043 53.081 53.050 0.124 0.000 0.815 127 N CB 0.798 39.345 38.487 0.100 0.000 1.514 127 N HN -0.072 nan 8.380 nan 0.000 0.523 128 A N -0.456 122.427 122.820 0.106 0.000 1.948 128 A HA -0.184 4.136 4.320 0.000 0.000 0.220 128 A C 1.738 179.383 177.584 0.102 0.000 1.177 128 A CA 2.635 54.733 52.037 0.103 0.000 0.636 128 A CB -1.506 17.551 19.000 0.095 0.000 0.815 128 A HN 0.914 nan 8.150 nan 0.000 0.449 129 T N -3.975 110.647 114.554 0.114 0.000 3.069 129 T HA 0.303 4.654 4.350 0.000 0.000 0.252 129 T C 0.737 175.557 174.700 0.200 0.000 1.053 129 T CA 0.607 62.796 62.100 0.148 0.000 0.964 129 T CB -0.184 68.764 68.868 0.133 0.000 1.005 129 T HN 0.298 nan 8.240 nan 0.000 0.532 130 S N 2.154 117.949 115.700 0.158 0.000 2.586 130 S HA 0.376 4.846 4.470 0.000 0.000 0.274 130 S C 0.311 174.985 174.600 0.123 0.000 1.281 130 S CA -0.430 57.882 58.200 0.187 0.000 1.035 130 S CB 0.835 64.156 63.200 0.202 0.000 0.962 130 S HN 0.531 nan 8.310 nan 0.000 0.512 131 D N 2.236 122.738 120.400 0.169 0.000 2.513 131 D HA 0.216 4.856 4.640 0.000 0.000 0.222 131 D C 0.329 176.812 176.300 0.306 0.000 1.210 131 D CA -0.304 53.727 54.000 0.052 0.000 0.825 131 D CB -0.224 40.592 40.800 0.026 0.000 1.037 131 D HN 0.505 nan 8.370 nan 0.000 0.506 132 A N 1.192 124.205 122.820 0.322 0.000 2.524 132 A HA 0.364 4.685 4.320 0.000 0.000 0.250 132 A C 0.469 178.217 177.584 0.272 0.000 1.078 132 A CA -0.134 52.052 52.037 0.248 0.000 0.761 132 A CB -0.098 19.001 19.000 0.166 0.000 1.012 132 A HN 0.367 nan 8.150 nan 0.000 0.500 133 I N 4.099 124.759 120.570 0.149 0.000 2.291 133 I HA 0.111 4.281 4.170 0.000 0.000 0.290 133 I C 0.387 176.503 176.117 -0.002 0.000 1.050 133 I CA -0.690 60.612 61.300 0.004 0.000 1.245 133 I CB 0.287 38.278 38.000 -0.015 0.000 1.405 133 I HN 0.866 nan 8.210 nan 0.000 0.478 134 N N 6.134 124.820 118.700 -0.022 0.000 2.327 134 N HA -0.013 4.728 4.740 0.000 0.000 0.257 134 N C 0.827 176.336 175.510 -0.001 0.000 1.281 134 N CA -0.358 52.691 53.050 -0.001 0.000 0.942 134 N CB 0.404 38.893 38.487 0.003 0.000 1.199 134 N HN 0.642 nan 8.380 nan 0.000 0.532 135 Q N -1.412 118.396 119.800 0.012 0.000 2.224 135 Q HA -0.111 4.230 4.340 0.000 0.000 0.203 135 Q C 0.042 176.061 176.000 0.030 0.000 0.970 135 Q CA 1.404 57.222 55.803 0.024 0.000 0.865 135 Q CB -0.204 28.549 28.738 0.024 0.000 0.922 135 Q HN 0.559 nan 8.270 nan 0.000 0.445 136 D N 0.782 121.196 120.400 0.024 0.000 2.224 136 D HA -0.099 4.541 4.640 0.000 0.000 0.205 136 D C 1.809 178.151 176.300 0.069 0.000 0.965 136 D CA 1.029 55.050 54.000 0.035 0.000 0.852 136 D CB -0.109 40.702 40.800 0.017 0.000 0.947 136 D HN 0.351 nan 8.370 nan 0.000 0.494 137 M N -0.276 119.348 119.600 0.040 0.000 2.236 137 M HA -0.068 4.412 4.480 0.000 0.000 0.266 137 M C 1.790 178.093 176.300 0.006 0.000 1.070 137 M CA 0.691 56.017 55.300 0.043 0.000 1.137 137 M CB 0.138 32.674 32.600 -0.107 0.000 1.378 137 M HN -0.151 nan 8.290 nan 0.000 0.426 138 M N 0.364 119.969 119.600 0.010 0.000 2.080 138 M HA -0.226 4.254 4.480 0.000 0.000 0.260 138 M C 2.149 178.480 176.300 0.052 0.000 1.068 138 M CA 1.767 57.102 55.300 0.059 0.000 1.109 138 M CB -1.335 31.327 32.600 0.103 0.000 1.342 138 M HN 0.378 nan 8.290 nan 0.000 0.405 139 L N -1.483 119.776 121.223 0.061 0.000 2.046 139 L HA -0.266 4.074 4.340 0.000 0.000 0.208 139 L C 2.601 179.527 176.870 0.093 0.000 1.077 139 L CA 1.297 56.161 54.840 0.041 0.000 0.747 139 L CB -0.704 41.387 42.059 0.054 0.000 0.896 139 L HN 0.192 nan 8.230 nan 0.000 0.432 140 Y N 0.522 120.836 120.300 0.024 0.000 2.200 140 Y HA -0.211 4.340 4.550 0.001 0.000 0.290 140 Y C 2.307 178.312 175.900 0.176 0.000 1.137 140 Y CA 1.259 59.442 58.100 0.138 0.000 1.163 140 Y CB -0.310 38.297 38.460 0.246 0.000 0.988 140 Y HN 0.075 nan 8.280 nan 0.000 0.518 141 I N -0.005 120.533 120.570 -0.053 0.000 2.394 141 I HA -0.246 3.924 4.170 0.000 0.000 0.251 141 I C 2.427 178.393 176.117 -0.251 0.000 1.136 141 I CA 1.574 62.717 61.300 -0.262 0.000 1.425 141 I CB -0.404 37.358 38.000 -0.396 0.000 1.079 141 I HN 0.210 nan 8.210 nan 0.000 0.425 142 E N 1.255 121.180 120.200 -0.458 0.000 2.153 142 E HA -0.271 4.079 4.350 0.000 0.000 0.194 142 E C 2.353 178.714 176.600 -0.399 0.000 0.988 142 E CA 1.070 56.906 56.400 -0.940 0.000 0.811 142 E CB 0.053 29.140 29.700 -1.022 0.000 0.746 142 E HN 0.346 nan 8.360 nan 0.000 0.466 143 R N -0.015 120.391 120.500 -0.157 0.000 2.127 143 R HA -0.028 4.312 4.340 0.000 0.000 0.217 143 R C 2.102 178.419 176.300 0.029 0.000 1.074 143 R CA 0.702 56.785 56.100 -0.029 0.000 0.991 143 R CB 0.072 30.441 30.300 0.114 0.000 0.895 143 R HN 0.204 nan 8.270 nan 0.000 0.450 144 I N 1.125 121.720 120.570 0.042 0.000 2.286 144 I HA -0.121 4.049 4.170 0.000 0.000 0.245 144 I C 2.455 178.619 176.117 0.078 0.000 1.104 144 I CA 1.282 62.642 61.300 0.101 0.000 1.397 144 I CB -1.384 36.692 38.000 0.127 0.000 1.072 144 I HN 0.227 nan 8.210 nan 0.000 0.417 145 A N 0.854 123.683 122.820 0.015 0.000 1.908 145 A HA -0.270 4.050 4.320 0.000 0.000 0.218 145 A C 2.448 180.050 177.584 0.029 0.000 1.181 145 A CA 2.007 54.062 52.037 0.030 0.000 0.627 145 A CB -0.607 18.416 19.000 0.038 0.000 0.818 145 A HN 0.370 nan 8.150 nan 0.000 0.445 146 K N -0.415 119.978 120.400 -0.011 0.000 2.032 146 K HA -0.136 4.184 4.320 0.000 0.000 0.209 146 K C 1.808 178.420 176.600 0.020 0.000 1.048 146 K CA 1.774 58.057 56.287 -0.006 0.000 0.927 146 K CB -0.343 32.132 32.500 -0.042 0.000 0.712 146 K HN 0.502 nan 8.250 nan 0.000 0.441 147 I N 0.874 121.469 120.570 0.043 0.000 2.163 147 I HA -0.303 3.867 4.170 0.000 0.000 0.243 147 I C 2.162 178.342 176.117 0.104 0.000 1.085 147 I CA 1.301 62.648 61.300 0.078 0.000 1.347 147 I CB -0.182 37.910 38.000 0.153 0.000 1.044 147 I HN 0.197 nan 8.210 nan 0.000 0.408 148 I N 0.059 120.705 120.570 0.127 0.000 2.361 148 I HA -0.298 3.872 4.170 0.000 0.000 0.251 148 I C 2.238 178.410 176.117 0.092 0.000 1.133 148 I CA 1.367 62.752 61.300 0.141 0.000 1.413 148 I CB -0.324 37.753 38.000 0.129 0.000 1.073 148 I HN 0.332 nan 8.210 nan 0.000 0.424 149 Q N 0.341 120.180 119.800 0.066 0.000 2.432 149 Q HA -0.084 4.256 4.340 0.000 0.000 0.205 149 Q C 1.770 177.794 176.000 0.041 0.000 0.945 149 Q CA 0.644 56.476 55.803 0.048 0.000 0.924 149 Q CB 0.164 28.927 28.738 0.041 0.000 1.016 149 Q HN 0.444 nan 8.270 nan 0.000 0.503 150 K N -0.086 120.339 120.400 0.040 0.000 2.361 150 K HA 0.102 4.422 4.320 0.000 0.000 0.196 150 K C 0.251 176.872 176.600 0.035 0.000 1.039 150 K CA 0.090 56.394 56.287 0.029 0.000 1.001 150 K CB 0.343 32.853 32.500 0.017 0.000 0.795 150 K HN 0.107 nan 8.250 nan 0.000 0.495 151 L N 2.155 123.410 121.223 0.053 0.000 2.453 151 L HA 0.178 4.518 4.340 0.000 0.000 0.261 151 L C -2.086 174.819 176.870 0.058 0.000 1.179 151 L CA -2.248 52.626 54.840 0.057 0.000 0.813 151 L CB -0.239 41.877 42.059 0.094 0.000 1.110 151 L HN -0.178 nan 8.230 nan 0.000 0.466 152 P HA -0.009 nan 4.420 nan 0.000 0.266 152 P C -0.046 177.305 177.300 0.085 0.000 1.195 152 P CA -0.157 62.980 63.100 0.062 0.000 0.768 152 P CB 0.408 32.142 31.700 0.057 0.000 0.838 153 K N 3.226 123.674 120.400 0.079 0.000 2.362 153 K HA -0.099 4.221 4.320 0.000 0.000 0.200 153 K C 1.243 177.937 176.600 0.156 0.000 1.046 153 K CA 1.159 57.501 56.287 0.092 0.000 0.952 153 K CB -0.098 32.445 32.500 0.072 0.000 0.753 153 K HN 0.225 nan 8.250 nan 0.000 0.466 154 R N 0.991 121.583 120.500 0.153 0.000 2.313 154 R HA 0.130 4.471 4.340 0.000 0.000 0.199 154 R C -0.274 176.180 176.300 0.257 0.000 0.958 154 R CA -0.076 56.135 56.100 0.184 0.000 1.047 154 R CB 0.383 30.739 30.300 0.093 0.000 0.955 154 R HN -0.020 nan 8.270 nan 0.000 0.481 155 V N 1.845 121.910 119.914 0.251 0.000 2.461 155 V HA 0.081 4.201 4.120 0.000 0.000 0.275 155 V C 0.301 176.615 176.094 0.366 0.000 1.047 155 V CA -0.164 62.297 62.300 0.269 0.000 0.955 155 V CB 0.901 32.851 31.823 0.211 0.000 0.988 155 V HN 0.248 nan 8.190 nan 0.000 0.471 156 H N 4.560 123.710 119.070 0.134 0.000 2.567 156 H HA 0.560 5.116 4.556 0.000 0.000 0.345 156 H C -0.878 174.525 175.328 0.126 0.000 1.169 156 H CA -0.957 55.160 56.048 0.116 0.000 1.227 156 H CB 2.357 32.173 29.762 0.089 0.000 1.607 156 H HN 0.347 nan 8.280 nan 0.000 0.534 157 I N 2.196 122.846 120.570 0.134 0.000 2.406 157 I HA 0.108 4.278 4.170 0.000 0.000 0.290 157 I C 0.054 176.218 176.117 0.079 0.000 0.999 157 I CA -0.359 60.973 61.300 0.053 0.000 1.124 157 I CB 1.419 39.417 38.000 -0.003 0.000 1.289 157 I HN 0.534 nan 8.210 nan 0.000 0.441 158 N N 5.901 124.653 118.700 0.087 0.000 2.417 158 N HA 0.404 5.144 4.740 0.000 0.000 0.274 158 N C -1.329 174.265 175.510 0.139 0.000 0.987 158 N CA -0.352 52.767 53.050 0.115 0.000 0.912 158 N CB 2.098 40.652 38.487 0.111 0.000 1.177 158 N HN 0.268 nan 8.380 nan 0.000 0.490 159 V N 4.473 124.485 119.914 0.164 0.000 2.364 159 V HA 0.401 4.521 4.120 0.000 0.000 0.272 159 V C 0.296 176.525 176.094 0.225 0.000 1.036 159 V CA -0.444 61.981 62.300 0.209 0.000 0.880 159 V CB 0.597 32.549 31.823 0.215 0.000 0.991 159 V HN 0.563 nan 8.190 nan 0.000 0.460 160 R N 3.161 123.801 120.500 0.234 0.000 2.437 160 R HA 0.674 5.015 4.340 0.000 0.000 0.310 160 R C 0.184 176.541 176.300 0.095 0.000 0.955 160 R CA -0.465 55.719 56.100 0.140 0.000 0.851 160 R CB 2.258 32.601 30.300 0.072 0.000 1.161 160 R HN 0.856 nan 8.270 nan 0.000 0.446 161 G N 2.360 111.108 108.800 -0.086 0.000 2.400 161 G HA2 0.698 4.659 3.960 0.000 0.000 0.333 161 G HA3 0.698 4.659 3.960 0.000 0.000 0.333 161 G C -1.060 173.609 174.900 -0.385 0.000 1.143 161 G CA -0.308 44.748 45.100 -0.073 0.000 0.914 161 G HN 0.369 nan 8.290 nan 0.000 0.480 162 F N -0.407 119.579 119.950 0.059 0.000 2.631 162 F HA 0.644 5.171 4.527 0.001 0.000 0.308 162 F C 0.450 176.236 175.800 -0.023 0.000 1.097 162 F CA -0.753 57.262 58.000 0.025 0.000 0.952 162 F CB 2.783 41.803 39.000 0.033 0.000 1.307 162 F HN 0.689 nan 8.300 nan 0.000 0.450 163 T N -2.522 112.120 114.554 0.147 0.000 2.907 163 T HA 0.570 4.920 4.350 0.000 0.000 0.290 163 T C -0.754 173.971 174.700 0.042 0.000 1.066 163 T CA -0.886 61.262 62.100 0.079 0.000 1.012 163 T CB 1.881 70.808 68.868 0.099 0.000 1.184 163 T HN 0.560 nan 8.240 nan 0.000 0.522 164 D N 0.030 120.450 120.400 0.032 0.000 2.325 164 D HA 0.141 4.782 4.640 0.000 0.000 0.262 164 D C 0.493 176.725 176.300 -0.113 0.000 1.263 164 D CA -0.254 53.739 54.000 -0.011 0.000 1.020 164 D CB 0.055 40.870 40.800 0.026 0.000 1.117 164 D HN 0.686 nan 8.370 nan 0.000 0.545 165 D N -2.635 117.701 120.400 -0.107 0.000 2.402 165 D HA 0.012 4.652 4.640 0.000 0.000 0.216 165 D C -0.230 176.048 176.300 -0.037 0.000 1.128 165 D CA -0.388 53.493 54.000 -0.198 0.000 0.833 165 D CB -0.919 39.799 40.800 -0.136 0.000 0.971 165 D HN 0.198 nan 8.370 nan 0.000 0.503 166 T N 3.868 118.467 114.554 0.075 0.000 2.666 166 T HA 0.062 4.412 4.350 0.000 0.000 0.265 166 T C -2.284 172.556 174.700 0.234 0.000 1.009 166 T CA -0.459 61.724 62.100 0.138 0.000 1.238 166 T CB 0.303 69.249 68.868 0.130 0.000 0.969 166 T HN 0.164 nan 8.240 nan 0.000 0.515 167 P HA 0.005 nan 4.420 nan 0.000 0.264 167 P C 0.012 177.364 177.300 0.086 0.000 1.179 167 P CA 0.017 63.206 63.100 0.148 0.000 0.763 167 P CB 0.379 32.133 31.700 0.089 0.000 0.806 168 L N 2.997 124.228 121.223 0.015 0.000 2.480 168 L HA 0.103 4.443 4.340 0.000 0.000 0.243 168 L C 0.589 177.461 176.870 0.004 0.000 1.315 168 L CA -0.617 54.205 54.840 -0.030 0.000 1.231 168 L CB -0.623 41.355 42.059 -0.134 0.000 1.444 168 L HN 0.199 nan 8.230 nan 0.000 0.409 169 V N -1.336 118.592 119.914 0.023 0.000 2.953 169 V HA 0.549 4.669 4.120 0.000 0.000 0.304 169 V C 1.012 177.116 176.094 0.016 0.000 1.073 169 V CA -0.525 61.786 62.300 0.019 0.000 1.064 169 V CB 0.885 32.722 31.823 0.023 0.000 1.047 169 V HN 0.627 nan 8.190 nan 0.000 0.478 170 K N -0.183 120.220 120.400 0.006 0.000 3.156 170 K HA -0.147 4.173 4.320 0.000 0.000 0.266 170 K C 0.227 176.821 176.600 -0.010 0.000 0.966 170 K CA 1.627 57.913 56.287 -0.000 0.000 0.719 170 K CB -2.446 30.058 32.500 0.008 0.000 1.333 170 K HN 1.560 nan 8.250 nan 0.000 0.468 171 T N -2.110 112.430 114.554 -0.023 0.000 2.843 171 T HA 0.619 4.970 4.350 0.000 0.000 0.302 171 T C 1.094 175.731 174.700 -0.106 0.000 1.232 171 T CA -0.041 62.029 62.100 -0.051 0.000 1.009 171 T CB 1.379 70.257 68.868 0.017 0.000 1.254 171 T HN 0.705 nan 8.240 nan 0.000 0.504 172 R N 0.872 121.227 120.500 -0.242 0.000 2.223 172 R HA 0.272 4.612 4.340 0.000 0.000 0.198 172 R C -0.156 175.985 176.300 -0.265 0.000 0.984 172 R CA 0.239 56.168 56.100 -0.286 0.000 1.018 172 R CB -0.138 29.931 30.300 -0.384 0.000 0.945 172 R HN 0.416 nan 8.270 nan 0.000 0.479 173 F N 1.904 121.827 119.950 -0.044 0.000 2.529 173 F HA 0.146 4.673 4.527 0.000 0.000 0.365 173 F C 1.127 176.885 175.800 -0.069 0.000 1.102 173 F CA -0.568 57.398 58.000 -0.057 0.000 1.271 173 F CB 1.072 40.027 39.000 -0.075 0.000 1.120 173 F HN -0.151 nan 8.300 nan 0.000 0.579 174 K N 0.914 121.398 120.400 0.139 0.000 2.367 174 K HA 0.105 4.425 4.320 0.000 0.000 0.194 174 K C -0.295 176.323 176.600 0.031 0.000 1.027 174 K CA 0.101 56.422 56.287 0.055 0.000 1.075 174 K CB 0.398 32.926 32.500 0.046 0.000 0.845 174 K HN 0.595 nan 8.250 nan 0.000 0.529 175 S N -2.073 113.641 115.700 0.022 0.000 2.565 175 S HA 0.279 4.749 4.470 0.000 0.000 0.269 175 S C 0.321 174.854 174.600 -0.111 0.000 1.153 175 S CA -0.889 57.304 58.200 -0.012 0.000 0.835 175 S CB 0.677 63.944 63.200 0.111 0.000 1.122 175 S HN 0.096 nan 8.310 nan 0.000 0.462 176 H N 0.289 119.347 119.070 -0.021 0.000 2.421 176 H HA -0.049 4.507 4.556 0.000 0.000 0.298 176 H C 1.195 176.415 175.328 -0.179 0.000 1.087 176 H CA 2.207 58.179 56.048 -0.126 0.000 1.330 176 H CB -0.238 29.423 29.762 -0.168 0.000 1.388 176 H HN 0.721 nan 8.280 nan 0.000 0.526 177 Y N 1.274 121.597 120.300 0.037 0.000 2.165 177 Y HA -0.220 4.331 4.550 0.001 0.000 0.286 177 Y C 2.853 178.704 175.900 -0.081 0.000 1.155 177 Y CA 1.441 59.520 58.100 -0.034 0.000 1.164 177 Y CB -0.021 38.415 38.460 -0.039 0.000 0.978 177 Y HN 0.226 nan 8.280 nan 0.000 0.513 178 E N 0.077 120.315 120.200 0.064 0.000 2.051 178 E HA -0.255 4.095 4.350 0.000 0.000 0.192 178 E C 2.076 178.493 176.600 -0.305 0.000 0.991 178 E CA 1.237 57.621 56.400 -0.028 0.000 0.799 178 E CB -0.285 29.454 29.700 0.065 0.000 0.748 178 E HN 0.320 nan 8.360 nan 0.000 0.449 179 L N 0.724 121.610 121.223 -0.561 0.000 2.046 179 L HA -0.121 4.219 4.340 0.000 0.000 0.208 179 L C 2.168 178.707 176.870 -0.552 0.000 1.077 179 L CA 2.296 56.514 54.840 -1.038 0.000 0.747 179 L CB -0.830 40.749 42.059 -0.799 0.000 0.896 179 L HN 0.154 nan 8.230 nan 0.000 0.432 180 A N -0.441 122.204 122.820 -0.292 0.000 1.902 180 A HA -0.089 4.232 4.320 0.000 0.000 0.217 180 A C 2.464 179.981 177.584 -0.112 0.000 1.181 180 A CA 1.916 53.843 52.037 -0.184 0.000 0.623 180 A CB -1.209 17.711 19.000 -0.133 0.000 0.818 180 A HN 0.603 nan 8.150 nan 0.000 0.443 181 A N 0.159 122.950 122.820 -0.048 0.000 1.877 181 A HA -0.216 4.104 4.320 0.000 0.000 0.216 181 A C 1.907 179.476 177.584 -0.026 0.000 1.186 181 A CA 1.921 54.007 52.037 0.082 0.000 0.620 181 A CB -0.836 18.248 19.000 0.141 0.000 0.822 181 A HN 0.646 nan 8.150 nan 0.000 0.443 182 N N -0.736 117.900 118.700 -0.107 0.000 2.166 182 N HA -0.143 4.597 4.740 0.000 0.000 0.186 182 N C 1.953 177.417 175.510 -0.077 0.000 1.019 182 N CA 1.485 54.503 53.050 -0.054 0.000 0.856 182 N CB -0.181 38.286 38.487 -0.033 0.000 0.993 182 N HN 0.480 nan 8.380 nan 0.000 0.426 183 R N 0.345 120.718 120.500 -0.212 0.000 2.070 183 R HA -0.057 4.283 4.340 0.000 0.000 0.233 183 R C 2.258 178.544 176.300 -0.024 0.000 1.137 183 R CA 1.470 57.411 56.100 -0.266 0.000 0.945 183 R CB -0.405 29.540 30.300 -0.591 0.000 0.845 183 R HN 0.218 nan 8.270 nan 0.000 0.430 184 A N 0.460 123.291 122.820 0.020 0.000 1.873 184 A HA -0.210 4.110 4.320 0.000 0.000 0.215 184 A C 2.034 179.636 177.584 0.031 0.000 1.186 184 A CA 1.226 53.339 52.037 0.126 0.000 0.616 184 A CB -0.784 18.360 19.000 0.239 0.000 0.823 184 A HN 0.482 nan 8.150 nan 0.000 0.442 185 Y N 1.025 121.121 120.300 -0.339 0.000 2.165 185 Y HA -0.234 4.316 4.550 0.000 0.000 0.286 185 Y C 2.443 178.186 175.900 -0.262 0.000 1.155 185 Y CA 2.098 59.818 58.100 -0.633 0.000 1.164 185 Y CB -0.253 37.620 38.460 -0.979 0.000 0.978 185 Y HN 0.242 nan 8.280 nan 0.000 0.513 186 R N -0.570 119.719 120.500 -0.351 0.000 2.066 186 R HA -0.101 4.239 4.340 0.000 0.000 0.232 186 R C 2.277 178.450 176.300 -0.212 0.000 1.131 186 R CA 1.542 57.449 56.100 -0.322 0.000 0.955 186 R CB -1.066 29.182 30.300 -0.087 0.000 0.851 186 R HN 0.308 nan 8.270 nan 0.000 0.432 187 V N 2.152 122.012 119.914 -0.090 0.000 2.324 187 V HA -0.316 3.804 4.120 0.000 0.000 0.250 187 V C 2.558 178.575 176.094 -0.128 0.000 1.060 187 V CA 2.044 64.268 62.300 -0.126 0.000 1.042 187 V CB -0.518 31.261 31.823 -0.074 0.000 0.650 187 V HN 0.360 nan 8.190 nan 0.000 0.450 188 M N -0.677 118.860 119.600 -0.105 0.000 2.117 188 M HA -0.209 4.271 4.480 0.000 0.000 0.262 188 M C 2.354 178.577 176.300 -0.128 0.000 1.065 188 M CA 1.878 57.144 55.300 -0.058 0.000 1.114 188 M CB -0.269 32.357 32.600 0.043 0.000 1.361 188 M HN 0.203 nan 8.290 nan 0.000 0.408 189 K N -0.353 119.875 120.400 -0.287 0.000 2.063 189 K HA -0.156 4.165 4.320 0.000 0.000 0.208 189 K C 1.733 178.233 176.600 -0.168 0.000 1.048 189 K CA 1.699 57.822 56.287 -0.274 0.000 0.928 189 K CB -0.216 32.027 32.500 -0.428 0.000 0.713 189 K HN 0.298 nan 8.250 nan 0.000 0.442 190 V N 1.544 121.369 119.914 -0.148 0.000 2.453 190 V HA -0.207 3.913 4.120 0.000 0.000 0.247 190 V C 2.182 178.292 176.094 0.027 0.000 1.048 190 V CA 1.308 63.557 62.300 -0.085 0.000 1.049 190 V CB -0.313 31.474 31.823 -0.059 0.000 0.672 190 V HN 0.263 nan 8.190 nan 0.000 0.457 191 L N -0.594 120.638 121.223 0.016 0.000 2.083 191 L HA -0.168 4.173 4.340 0.000 0.000 0.209 191 L C 2.285 179.194 176.870 0.064 0.000 1.083 191 L CA 1.667 56.551 54.840 0.073 0.000 0.752 191 L CB -0.451 41.629 42.059 0.034 0.000 0.899 191 L HN 0.253 nan 8.230 nan 0.000 0.433 192 I N -0.852 119.721 120.570 0.005 0.000 2.493 192 I HA -0.266 3.904 4.170 0.000 0.000 0.254 192 I C 2.622 178.720 176.117 -0.032 0.000 1.160 192 I CA 0.981 62.277 61.300 -0.006 0.000 1.445 192 I CB -0.164 37.823 38.000 -0.022 0.000 1.086 192 I HN 0.378 nan 8.210 nan 0.000 0.433 193 Q N 0.315 120.064 119.800 -0.086 0.000 2.137 193 Q HA -0.159 4.182 4.340 0.000 0.000 0.198 193 Q C 1.441 177.302 176.000 -0.232 0.000 0.960 193 Q CA 1.334 57.020 55.803 -0.194 0.000 0.847 193 Q CB 0.065 28.617 28.738 -0.311 0.000 0.915 193 Q HN 0.543 nan 8.270 nan 0.000 0.448 194 Y N -1.047 119.234 120.300 -0.032 0.000 2.477 194 Y HA 0.165 4.715 4.550 0.000 0.000 0.303 194 Y C 1.273 177.167 175.900 -0.011 0.000 1.202 194 Y CA 0.444 58.532 58.100 -0.020 0.000 1.282 194 Y CB 0.649 39.097 38.460 -0.020 0.000 1.071 194 Y HN 0.356 nan 8.280 nan 0.000 0.510 195 G N -0.747 108.105 108.800 0.087 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 -0.025 174.904 174.900 0.049 0.000 0.990 195 G CA -0.103 45.031 45.100 0.057 0.000 0.646 195 G HN 0.061 nan 8.290 nan 0.000 0.517 196 V N 2.075 122.023 119.914 0.057 0.000 2.599 196 V HA 0.143 4.263 4.120 0.000 0.000 0.300 196 V C 1.137 177.243 176.094 0.020 0.000 1.034 196 V CA -0.159 62.165 62.300 0.040 0.000 1.115 196 V CB 1.213 33.063 31.823 0.045 0.000 0.934 196 V HN 0.481 nan 8.190 nan 0.000 0.485 197 N N 5.984 124.688 118.700 0.007 0.000 2.497 197 N HA 0.106 4.847 4.740 0.000 0.000 0.268 197 N C -1.687 173.819 175.510 -0.007 0.000 1.171 197 N CA -1.340 51.709 53.050 -0.000 0.000 0.948 197 N CB 1.856 40.340 38.487 -0.006 0.000 1.069 197 N HN 0.335 nan 8.380 nan 0.000 0.460 198 P HA -0.113 nan 4.420 nan 0.000 0.218 198 P C 0.855 178.164 177.300 0.016 0.000 1.146 198 P CA 1.050 64.165 63.100 0.025 0.000 0.813 198 P CB 0.238 31.961 31.700 0.038 0.000 0.778 199 N N -0.453 118.247 118.700 0.000 0.000 2.289 199 N HA -0.165 4.575 4.740 0.000 0.000 0.184 199 N C 1.570 177.001 175.510 -0.132 0.000 1.016 199 N CA 1.194 54.244 53.050 0.001 0.000 0.872 199 N CB -0.412 38.089 38.487 0.024 0.000 0.973 199 N HN 0.190 nan 8.380 nan 0.000 0.433 200 Q N -0.918 118.737 119.800 -0.243 0.000 2.451 200 Q HA 0.169 4.509 4.340 0.000 0.000 0.206 200 Q C -0.252 175.599 176.000 -0.249 0.000 0.947 200 Q CA 0.256 55.731 55.803 -0.547 0.000 0.937 200 Q CB 0.500 29.034 28.738 -0.340 0.000 1.025 200 Q HN 0.353 nan 8.270 nan 0.000 0.511 201 L N 0.168 121.359 121.223 -0.053 0.000 2.333 201 L HA 0.474 4.815 4.340 0.000 0.000 0.269 201 L C -0.332 176.598 176.870 0.100 0.000 1.010 201 L CA -0.675 54.191 54.840 0.043 0.000 0.818 201 L CB 2.030 44.123 42.059 0.057 0.000 1.306 201 L HN -0.047 nan 8.230 nan 0.000 0.430 202 S N 0.814 116.588 115.700 0.123 0.000 2.570 202 S HA 0.729 5.199 4.470 0.000 0.000 0.270 202 S C -1.054 173.649 174.600 0.173 0.000 1.149 202 S CA -0.838 57.431 58.200 0.114 0.000 0.837 202 S CB 1.870 65.092 63.200 0.037 0.000 1.124 202 S HN 0.446 nan 8.310 nan 0.000 0.465 203 F N -0.502 119.491 119.950 0.071 0.000 2.546 203 F HA 0.947 5.474 4.527 0.000 0.000 0.320 203 F C -0.758 175.061 175.800 0.031 0.000 1.076 203 F CA -0.730 57.313 58.000 0.073 0.000 0.928 203 F CB 1.826 40.895 39.000 0.115 0.000 1.189 203 F HN 0.614 nan 8.300 nan 0.000 0.465 204 S N 1.252 116.982 115.700 0.051 0.000 2.548 204 S HA 0.549 5.019 4.470 0.000 0.000 0.276 204 S C -1.174 173.423 174.600 -0.005 0.000 1.129 204 S CA -0.884 57.257 58.200 -0.098 0.000 0.931 204 S CB 1.617 64.785 63.200 -0.053 0.000 1.068 204 S HN 0.854 nan 8.310 nan 0.000 0.480 205 S N 0.841 116.477 115.700 -0.107 0.000 2.462 205 S HA 0.555 5.025 4.470 0.000 0.000 0.294 205 S C -0.813 173.639 174.600 -0.247 0.000 1.144 205 S CA -0.401 57.756 58.200 -0.072 0.000 1.088 205 S CB 0.288 63.533 63.200 0.075 0.000 1.009 205 S HN 0.703 nan 8.310 nan 0.000 0.484 206 Y N 3.451 123.573 120.300 -0.297 0.000 2.500 206 Y HA 0.314 4.864 4.550 0.000 0.000 0.246 206 Y C 1.685 177.361 175.900 -0.374 0.000 1.146 206 Y CA 0.315 58.258 58.100 -0.261 0.000 1.230 206 Y CB 0.324 38.436 38.460 -0.580 0.000 1.214 206 Y HN 1.056 nan 8.280 nan 0.000 0.526 207 G N 1.018 109.549 108.800 -0.449 0.000 2.582 207 G HA2 -0.395 3.565 3.960 0.000 0.000 0.288 207 G HA3 -0.395 3.565 3.960 0.000 0.000 0.288 207 G C 1.116 175.858 174.900 -0.264 0.000 1.247 207 G CA 0.616 45.328 45.100 -0.648 0.000 0.972 207 G HN 0.556 nan 8.290 nan 0.000 0.557 208 S N 0.040 115.549 115.700 -0.318 0.000 2.631 208 S HA 0.384 4.854 4.470 0.000 0.000 0.217 208 S C 1.165 175.707 174.600 -0.095 0.000 0.958 208 S CA 1.235 59.297 58.200 -0.230 0.000 0.920 208 S CB -0.433 62.475 63.200 -0.485 0.000 0.776 208 S HN 1.876 nan 8.310 nan 0.000 0.517 209 T N 0.288 114.819 114.554 -0.039 0.000 2.816 209 T HA 0.327 4.677 4.350 0.000 0.000 0.282 209 T C 0.327 175.134 174.700 0.177 0.000 0.993 209 T CA -0.515 61.625 62.100 0.068 0.000 0.994 209 T CB -0.036 68.909 68.868 0.127 0.000 1.025 209 T HN 0.390 nan 8.240 nan 0.000 0.529 210 N N 0.558 119.335 118.700 0.128 0.000 2.740 210 N HA -0.099 4.641 4.740 0.000 0.000 0.248 210 N C -2.418 173.063 175.510 -0.048 0.000 1.062 210 N CA 0.196 53.292 53.050 0.077 0.000 0.704 210 N CB -1.172 37.419 38.487 0.174 0.000 0.968 210 N HN 0.625 nan 8.380 nan 0.000 0.547 211 P HA -0.009 nan 4.420 nan 0.000 0.266 211 P C 1.355 178.583 177.300 -0.121 0.000 1.195 211 P CA 0.127 63.177 63.100 -0.084 0.000 0.768 211 P CB 0.350 32.022 31.700 -0.048 0.000 0.838 212 I N -0.567 119.911 120.570 -0.154 0.000 2.852 212 I HA 0.243 4.413 4.170 0.000 0.000 0.264 212 I C 0.829 176.900 176.117 -0.077 0.000 1.179 212 I CA 0.293 61.517 61.300 -0.127 0.000 1.480 212 I CB -0.193 37.717 38.000 -0.151 0.000 1.111 212 I HN 0.133 nan 8.210 nan 0.000 0.441 213 A N 1.886 124.669 122.820 -0.061 0.000 2.354 213 A HA 0.778 5.098 4.320 0.000 0.000 0.321 213 A C -2.608 174.957 177.584 -0.031 0.000 1.125 213 A CA -1.725 50.289 52.037 -0.039 0.000 0.799 213 A CB 0.361 19.343 19.000 -0.030 0.000 1.293 213 A HN -0.012 nan 8.150 nan 0.000 0.452 214 P HA 0.109 nan 4.420 nan 0.000 0.269 214 P C -0.557 176.734 177.300 -0.014 0.000 1.209 214 P CA 0.062 63.151 63.100 -0.018 0.000 0.776 214 P CB 0.273 31.965 31.700 -0.013 0.000 0.876 215 N N 0.802 119.494 118.700 -0.014 0.000 2.597 215 N HA -0.029 4.711 4.740 0.000 0.000 0.269 215 N C 0.873 176.381 175.510 -0.003 0.000 1.204 215 N CA -0.192 52.852 53.050 -0.009 0.000 0.947 215 N CB -0.104 38.373 38.487 -0.017 0.000 1.258 215 N HN 0.477 nan 8.380 nan 0.000 0.508 216 D N -0.971 119.428 120.400 -0.002 0.000 2.269 216 D HA -0.061 4.579 4.640 0.000 0.000 0.220 216 D C 0.764 177.067 176.300 0.005 0.000 0.962 216 D CA 0.539 54.539 54.000 0.001 0.000 0.884 216 D CB -0.223 40.576 40.800 -0.001 0.000 1.023 216 D HN 0.157 nan 8.370 nan 0.000 0.484 217 S N -0.667 115.036 115.700 0.005 0.000 2.664 217 S HA 0.350 4.821 4.470 0.000 0.000 0.304 217 S C 0.976 175.584 174.600 0.014 0.000 1.099 217 S CA -0.834 57.371 58.200 0.009 0.000 1.003 217 S CB 2.203 65.407 63.200 0.007 0.000 1.092 217 S HN 0.065 nan 8.310 nan 0.000 0.525 218 L N 1.037 122.270 121.223 0.018 0.000 2.042 218 L HA -0.052 4.288 4.340 0.000 0.000 0.210 218 L C 2.594 179.478 176.870 0.024 0.000 1.076 218 L CA 2.009 56.864 54.840 0.024 0.000 0.749 218 L CB -0.769 41.306 42.059 0.025 0.000 0.893 218 L HN 0.950 nan 8.230 nan 0.000 0.432 219 E N -0.437 119.773 120.200 0.018 0.000 2.110 219 E HA -0.215 4.136 4.350 0.000 0.000 0.193 219 E C 1.793 178.401 176.600 0.013 0.000 0.988 219 E CA 1.235 57.644 56.400 0.015 0.000 0.804 219 E CB -0.029 29.677 29.700 0.009 0.000 0.745 219 E HN 0.612 nan 8.360 nan 0.000 0.458 220 N N 0.321 119.026 118.700 0.009 0.000 2.290 220 N HA -0.033 4.707 4.740 0.000 0.000 0.179 220 N C 1.871 177.386 175.510 0.008 0.000 1.016 220 N CA 0.441 53.493 53.050 0.004 0.000 0.871 220 N CB -0.231 38.254 38.487 -0.003 0.000 0.987 220 N HN 0.123 nan 8.380 nan 0.000 0.431 221 R N 0.233 120.742 120.500 0.015 0.000 2.091 221 R HA -0.067 4.273 4.340 0.000 0.000 0.238 221 R C 1.879 178.202 176.300 0.039 0.000 1.136 221 R CA 1.240 57.353 56.100 0.022 0.000 0.959 221 R CB -0.249 30.068 30.300 0.028 0.000 0.856 221 R HN 0.121 nan 8.270 nan 0.000 0.437 222 M N 1.084 120.712 119.600 0.046 0.000 2.108 222 M HA -0.219 4.261 4.480 0.000 0.000 0.257 222 M C 1.797 178.138 176.300 0.068 0.000 1.071 222 M CA 1.758 57.097 55.300 0.066 0.000 1.093 222 M CB -0.343 32.291 32.600 0.058 0.000 1.345 222 M HN 0.016 nan 8.290 nan 0.000 0.403 223 K N -0.590 119.833 120.400 0.038 0.000 2.152 223 K HA -0.124 4.197 4.320 0.000 0.000 0.206 223 K C 1.489 178.102 176.600 0.023 0.000 1.048 223 K CA 1.219 57.520 56.287 0.023 0.000 0.933 223 K CB -0.421 32.075 32.500 -0.006 0.000 0.721 223 K HN 0.407 nan 8.250 nan 0.000 0.447 224 N N 0.958 119.671 118.700 0.023 0.000 2.457 224 N HA -0.055 4.685 4.740 0.000 0.000 0.180 224 N C 0.041 175.607 175.510 0.092 0.000 1.050 224 N CA 0.492 53.552 53.050 0.017 0.000 0.906 224 N CB 0.008 38.496 38.487 0.003 0.000 0.968 224 N HN 0.143 nan 8.380 nan 0.000 0.445 225 N N 2.192 120.968 118.700 0.126 0.000 3.034 225 N HA 0.070 4.810 4.740 0.000 0.000 0.265 225 N C -0.226 175.472 175.510 0.313 0.000 1.166 225 N CA 0.088 53.246 53.050 0.181 0.000 1.081 225 N CB 0.423 39.015 38.487 0.176 0.000 1.378 225 N HN 0.390 nan 8.380 nan 0.000 0.520 226 R N -1.471 119.226 120.500 0.329 0.000 2.739 226 R HA 0.622 4.962 4.340 0.000 0.000 0.271 226 R C -1.550 175.053 176.300 0.506 0.000 1.010 226 R CA -0.827 55.526 56.100 0.420 0.000 0.897 226 R CB 0.989 31.425 30.300 0.228 0.000 1.236 226 R HN -0.185 nan 8.270 nan 0.000 0.466 227 V N 1.278 121.534 119.914 0.571 0.000 2.555 227 V HA 0.396 4.516 4.120 0.000 0.000 0.302 227 V C -0.449 175.899 176.094 0.424 0.000 1.038 227 V CA -0.664 61.965 62.300 0.548 0.000 0.887 227 V CB 1.772 33.964 31.823 0.614 0.000 0.991 227 V HN 0.761 nan 8.190 nan 0.000 0.434 228 E N 3.791 124.239 120.200 0.413 0.000 2.227 228 E HA 0.543 4.893 4.350 0.000 0.000 0.268 228 E C -1.295 175.468 176.600 0.270 0.000 0.907 228 E CA -0.871 55.694 56.400 0.274 0.000 0.786 228 E CB 2.315 32.253 29.700 0.396 0.000 1.191 228 E HN 0.361 nan 8.360 nan 0.000 0.411 229 I N 3.016 123.623 120.570 0.061 0.000 2.312 229 I HA 0.261 4.431 4.170 0.000 0.000 0.290 229 I C -0.640 175.346 176.117 -0.219 0.000 1.008 229 I CA -0.403 60.852 61.300 -0.074 0.000 1.226 229 I CB -0.307 37.537 38.000 -0.260 0.000 1.371 229 I HN 0.425 nan 8.210 nan 0.000 0.468 230 F N 6.287 126.077 119.950 -0.266 0.000 2.420 230 F HA 0.481 5.008 4.527 0.000 0.000 0.342 230 F C 0.085 175.694 175.800 -0.318 0.000 1.113 230 F CA -0.500 57.371 58.000 -0.215 0.000 1.059 230 F CB 1.080 40.065 39.000 -0.026 0.000 1.128 230 F HN 0.168 nan 8.300 nan 0.000 0.475 231 F N 1.292 121.330 119.950 0.145 0.000 2.399 231 F HA 0.419 4.946 4.527 0.000 0.000 0.334 231 F C 0.478 176.369 175.800 0.153 0.000 1.097 231 F CA -0.677 57.400 58.000 0.127 0.000 1.076 231 F CB 1.559 40.594 39.000 0.059 0.000 1.162 231 F HN 0.278 nan 8.300 nan 0.000 0.495 232 S N 2.262 118.154 115.700 0.320 0.000 2.566 232 S HA 0.582 5.052 4.470 0.000 0.000 0.324 232 S C -0.663 174.056 174.600 0.199 0.000 1.081 232 S CA -0.252 58.084 58.200 0.227 0.000 1.105 232 S CB 0.733 64.043 63.200 0.183 0.000 0.981 232 S HN 0.783 nan 8.310 nan 0.000 0.464 233 T N 3.054 117.700 114.554 0.152 0.000 2.923 233 T HA 0.440 4.790 4.350 0.000 0.000 0.311 233 T C -1.179 173.564 174.700 0.071 0.000 1.183 233 T CA -0.708 61.459 62.100 0.112 0.000 1.020 233 T CB 1.299 70.228 68.868 0.102 0.000 1.165 233 T HN 0.795 nan 8.240 nan 0.000 0.482 234 D N 2.522 122.954 120.400 0.052 0.000 2.361 234 D HA 0.387 5.027 4.640 0.000 0.000 0.239 234 D C 1.518 177.834 176.300 0.026 0.000 1.200 234 D CA 0.111 54.132 54.000 0.034 0.000 0.915 234 D CB 0.603 41.419 40.800 0.027 0.000 1.170 234 D HN 0.567 nan 8.370 nan 0.000 0.444 235 A N 1.500 124.330 122.820 0.017 0.000 1.978 235 A HA -0.246 4.075 4.320 0.000 0.000 0.220 235 A C 1.846 179.431 177.584 0.002 0.000 1.170 235 A CA 1.452 53.492 52.037 0.006 0.000 0.636 235 A CB -0.649 18.352 19.000 0.002 0.000 0.810 235 A HN 0.634 nan 8.150 nan 0.000 0.448 236 N N 0.379 119.084 118.700 0.008 0.000 2.173 236 N HA -0.088 4.652 4.740 0.000 0.000 0.184 236 N C 0.976 176.492 175.510 0.011 0.000 1.025 236 N CA 1.389 54.444 53.050 0.008 0.000 0.852 236 N CB -0.525 37.969 38.487 0.011 0.000 0.998 236 N HN 0.383 nan 8.380 nan 0.000 0.427 237 D N 1.185 121.596 120.400 0.018 0.000 2.218 237 D HA -0.101 4.539 4.640 0.000 0.000 0.204 237 D C 2.040 178.344 176.300 0.006 0.000 0.976 237 D CA 0.179 54.191 54.000 0.020 0.000 0.853 237 D CB -0.231 40.592 40.800 0.038 0.000 0.939 237 D HN 0.196 nan 8.370 nan 0.000 0.481 238 L N 0.817 122.041 121.223 0.000 0.000 2.042 238 L HA -0.223 4.118 4.340 0.000 0.000 0.210 238 L C 2.055 178.916 176.870 -0.015 0.000 1.076 238 L CA 1.344 56.172 54.840 -0.020 0.000 0.749 238 L CB -0.153 41.894 42.059 -0.020 0.000 0.893 238 L HN -0.051 nan 8.230 nan 0.000 0.432 239 S N -0.441 115.258 115.700 -0.002 0.000 2.382 239 S HA -0.177 4.293 4.470 0.000 0.000 0.228 239 S C 1.844 176.478 174.600 0.056 0.000 1.027 239 S CA 1.276 59.494 58.200 0.029 0.000 0.991 239 S CB -0.314 62.895 63.200 0.015 0.000 0.823 239 S HN 0.456 nan 8.310 nan 0.000 0.469 240 K N 1.122 121.535 120.400 0.021 0.000 2.025 240 K HA 0.056 4.376 4.320 0.000 0.000 0.207 240 K C 2.060 178.653 176.600 -0.013 0.000 1.049 240 K CA 1.260 57.552 56.287 0.010 0.000 0.933 240 K CB -0.439 32.066 32.500 0.008 0.000 0.714 240 K HN 0.349 nan 8.250 nan 0.000 0.438 241 I N 0.632 121.176 120.570 -0.043 0.000 2.163 241 I HA -0.336 3.835 4.170 0.000 0.000 0.243 241 I C 2.725 178.781 176.117 -0.101 0.000 1.085 241 I CA 1.374 62.596 61.300 -0.130 0.000 1.347 241 I CB -0.595 37.233 38.000 -0.287 0.000 1.044 241 I HN 0.353 nan 8.210 nan 0.000 0.408 242 H N 0.603 119.590 119.070 -0.138 0.000 2.319 242 H HA -0.225 4.332 4.556 0.000 0.000 0.299 242 H C 2.513 177.810 175.328 -0.053 0.000 1.092 242 H CA 2.193 58.181 56.048 -0.100 0.000 1.302 242 H CB 0.136 29.852 29.762 -0.076 0.000 1.373 242 H HN 0.313 nan 8.280 nan 0.000 0.497 243 S N 0.114 115.744 115.700 -0.116 0.000 2.368 243 S HA -0.109 4.361 4.470 0.000 0.000 0.225 243 S C 2.418 176.946 174.600 -0.120 0.000 1.030 243 S CA 1.314 59.425 58.200 -0.148 0.000 0.999 243 S CB -0.466 62.711 63.200 -0.038 0.000 0.844 243 S HN 0.459 nan 8.310 nan 0.000 0.459 244 I N 0.909 121.435 120.570 -0.074 0.000 2.208 244 I HA -0.162 4.009 4.170 0.000 0.000 0.245 244 I C 2.169 178.269 176.117 -0.028 0.000 1.097 244 I CA 0.785 62.056 61.300 -0.049 0.000 1.363 244 I CB -0.332 37.651 38.000 -0.027 0.000 1.051 244 I HN 0.306 nan 8.210 nan 0.000 0.413 245 L N 0.207 121.417 121.223 -0.021 0.000 2.056 245 L HA -0.209 4.131 4.340 0.000 0.000 0.207 245 L C 2.083 179.025 176.870 0.120 0.000 1.078 245 L CA 1.813 56.725 54.840 0.121 0.000 0.749 245 L CB -1.018 41.069 42.059 0.046 0.000 0.901 245 L HN 0.184 nan 8.230 nan 0.000 0.433 246 D N -0.442 119.901 120.400 -0.094 0.000 2.123 246 D HA -0.177 4.463 4.640 0.000 0.000 0.196 246 D C 1.874 178.146 176.300 -0.046 0.000 0.992 246 D CA 1.019 54.961 54.000 -0.097 0.000 0.833 246 D CB -0.227 40.431 40.800 -0.236 0.000 0.954 246 D HN 0.269 nan 8.370 nan 0.000 0.455 247 N N 0.374 119.031 118.700 -0.072 0.000 2.289 247 N HA -0.147 4.594 4.740 0.000 0.000 0.184 247 N C 1.651 177.089 175.510 -0.120 0.000 1.016 247 N CA 0.716 53.719 53.050 -0.079 0.000 0.872 247 N CB -0.056 38.387 38.487 -0.074 0.000 0.973 247 N HN 0.261 nan 8.380 nan 0.000 0.433 248 E N -0.643 119.448 120.200 -0.180 0.000 2.216 248 E HA 0.104 4.455 4.350 0.000 0.000 0.192 248 E C 0.820 177.035 176.600 -0.642 0.000 0.973 248 E CA 0.723 56.855 56.400 -0.446 0.000 0.851 248 E CB 0.032 29.359 29.700 -0.621 0.000 0.804 248 E HN 0.281 nan 8.360 nan 0.000 0.477 249 F N -0.671 119.265 119.950 -0.023 0.000 2.680 249 F HA 0.333 4.860 4.527 0.000 0.000 0.290 249 F C 0.987 176.768 175.800 -0.031 0.000 1.114 249 F CA -0.297 57.692 58.000 -0.019 0.000 1.333 249 F CB 0.010 39.004 39.000 -0.009 0.000 1.091 249 F HN -0.074 nan 8.300 nan 0.000 0.606 250 N N 0.000 118.761 118.700 0.102 0.000 1.763 250 N HA 0.000 4.740 4.740 0.000 0.000 0.220 250 N CA 0.000 53.072 53.050 0.037 0.000 0.885 250 N CB 0.000 38.502 38.487 0.025 0.000 1.341 250 N HN 0.000 nan 8.380 nan 0.000 0.667