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 3imp_1_J 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 3.961 3.960 0.001 0.000 0.244 119 G C 0.000 174.752 174.900 -0.247 0.000 0.946 119 G CA 0.000 45.017 45.100 -0.139 0.000 0.502 120 I N 3.106 123.488 120.570 -0.315 0.000 2.330 120 I HA 0.450 4.621 4.170 0.001 0.000 0.289 120 I C -1.067 174.920 176.117 -0.217 0.000 1.001 120 I CA -1.193 59.852 61.300 -0.424 0.000 1.193 120 I CB 1.569 39.240 38.000 -0.547 0.000 1.345 120 I HN -0.095 nan 8.210 nan 0.000 0.461 121 D N 8.076 128.399 120.400 -0.128 0.000 2.225 121 D HA 0.372 5.013 4.640 0.001 0.000 0.249 121 D C -2.207 174.021 176.300 -0.119 0.000 1.052 121 D CA -1.259 52.663 54.000 -0.131 0.000 0.909 121 D CB 0.880 41.552 40.800 -0.213 0.000 1.186 121 D HN 0.185 nan 8.370 nan 0.000 0.431 122 P HA 0.131 nan 4.420 nan 0.000 0.272 122 P C -0.417 176.787 177.300 -0.160 0.000 1.240 122 P CA -0.324 62.650 63.100 -0.209 0.000 0.791 122 P CB 0.293 31.957 31.700 -0.059 0.000 0.978 123 F N -0.288 119.790 119.950 0.214 0.000 2.468 123 F HA 0.180 4.708 4.527 0.001 0.000 0.356 123 F C 1.138 176.998 175.800 0.100 0.000 1.167 123 F CA 0.029 58.114 58.000 0.141 0.000 1.135 123 F CB -0.945 38.106 39.000 0.085 0.000 1.197 123 F HN -0.022 nan 8.300 nan 0.000 0.569 124 T N 4.259 118.910 114.554 0.162 0.000 2.856 124 T HA 0.363 4.714 4.350 0.001 0.000 0.292 124 T C -0.159 174.576 174.700 0.058 0.000 0.980 124 T CA -0.204 61.995 62.100 0.165 0.000 1.091 124 T CB 0.289 69.209 68.868 0.085 0.000 0.936 124 T HN 0.158 nan 8.240 nan 0.000 0.503 125 F N 1.702 121.723 119.950 0.117 0.000 2.379 125 F HA 0.268 4.795 4.527 0.001 0.000 0.332 125 F C 1.625 177.470 175.800 0.075 0.000 1.096 125 F CA -0.814 57.247 58.000 0.100 0.000 1.105 125 F CB 1.054 40.113 39.000 0.098 0.000 1.189 125 F HN 0.562 nan 8.300 nan 0.000 0.515 126 E N 0.528 120.836 120.200 0.179 0.000 2.153 126 E HA -0.126 4.225 4.350 0.001 0.000 0.194 126 E C -0.073 176.598 176.600 0.118 0.000 0.988 126 E CA 1.021 57.487 56.400 0.111 0.000 0.811 126 E CB -0.402 29.346 29.700 0.080 0.000 0.746 126 E HN 0.597 nan 8.360 nan 0.000 0.466 127 N N -1.737 117.055 118.700 0.153 0.000 2.831 127 N HA 0.450 5.191 4.740 0.001 0.000 0.276 127 N C 0.250 175.837 175.510 0.129 0.000 1.416 127 N CA -0.246 52.877 53.050 0.121 0.000 0.799 127 N CB 0.674 39.222 38.487 0.103 0.000 1.554 127 N HN -0.088 nan 8.380 nan 0.000 0.541 128 A N -0.951 121.927 122.820 0.097 0.000 2.019 128 A HA -0.055 4.266 4.320 0.001 0.000 0.219 128 A C 1.571 179.208 177.584 0.089 0.000 1.164 128 A CA 2.449 54.536 52.037 0.083 0.000 0.644 128 A CB -1.191 17.852 19.000 0.071 0.000 0.805 128 A HN 0.935 nan 8.150 nan 0.000 0.449 129 T N -3.526 111.097 114.554 0.115 0.000 3.004 129 T HA 0.234 4.585 4.350 0.001 0.000 0.266 129 T C 0.770 175.583 174.700 0.188 0.000 0.986 129 T CA 0.648 62.837 62.100 0.150 0.000 0.902 129 T CB -0.552 68.421 68.868 0.175 0.000 1.118 129 T HN 0.555 nan 8.240 nan 0.000 0.522 130 S N 2.401 118.204 115.700 0.171 0.000 2.565 130 S HA 0.341 4.812 4.470 0.001 0.000 0.274 130 S C 0.257 174.953 174.600 0.161 0.000 1.309 130 S CA -0.269 58.058 58.200 0.211 0.000 1.043 130 S CB 0.902 64.235 63.200 0.222 0.000 0.939 130 S HN 0.418 nan 8.310 nan 0.000 0.504 131 D N 1.197 121.703 120.400 0.178 0.000 2.463 131 D HA 0.321 4.962 4.640 0.001 0.000 0.224 131 D C 0.416 176.945 176.300 0.381 0.000 1.174 131 D CA -0.386 53.651 54.000 0.061 0.000 0.829 131 D CB -0.199 40.640 40.800 0.064 0.000 0.993 131 D HN 0.657 nan 8.370 nan 0.000 0.497 132 A N 0.677 123.743 122.820 0.410 0.000 2.401 132 A HA 0.542 4.862 4.320 0.001 0.000 0.259 132 A C 0.045 177.785 177.584 0.259 0.000 1.103 132 A CA -0.484 51.727 52.037 0.290 0.000 0.789 132 A CB 0.160 19.273 19.000 0.189 0.000 1.035 132 A HN 0.346 nan 8.150 nan 0.000 0.491 133 I N 3.088 123.735 120.570 0.129 0.000 2.339 133 I HA 0.272 4.443 4.170 0.001 0.000 0.290 133 I C -0.124 175.988 176.117 -0.008 0.000 0.994 133 I CA -0.715 60.576 61.300 -0.016 0.000 1.191 133 I CB 1.539 39.522 38.000 -0.028 0.000 1.343 133 I HN 0.855 nan 8.210 nan 0.000 0.458 134 N N 4.387 123.067 118.700 -0.033 0.000 2.518 134 N HA 0.209 4.950 4.740 0.001 0.000 0.284 134 N C 0.456 175.966 175.510 -0.001 0.000 1.230 134 N CA -0.819 52.228 53.050 -0.005 0.000 0.941 134 N CB 0.653 39.141 38.487 0.001 0.000 1.219 134 N HN 0.590 nan 8.380 nan 0.000 0.560 135 Q N -0.598 119.209 119.800 0.011 0.000 2.077 135 Q HA -0.254 4.087 4.340 0.001 0.000 0.206 135 Q C 0.352 176.365 176.000 0.021 0.000 0.989 135 Q CA 2.191 58.005 55.803 0.018 0.000 0.853 135 Q CB -0.230 28.518 28.738 0.017 0.000 0.907 135 Q HN 0.657 nan 8.270 nan 0.000 0.418 136 D N -0.156 120.254 120.400 0.017 0.000 2.103 136 D HA -0.221 4.420 4.640 0.001 0.000 0.190 136 D C 1.737 178.077 176.300 0.066 0.000 0.997 136 D CA 1.534 55.550 54.000 0.028 0.000 0.833 136 D CB -0.178 40.627 40.800 0.008 0.000 0.961 136 D HN 0.290 nan 8.370 nan 0.000 0.447 137 M N -0.686 118.940 119.600 0.044 0.000 2.200 137 M HA -0.125 4.356 4.480 0.001 0.000 0.265 137 M C 1.755 178.073 176.300 0.031 0.000 1.066 137 M CA 0.808 56.152 55.300 0.072 0.000 1.127 137 M CB 0.086 32.651 32.600 -0.059 0.000 1.379 137 M HN -0.008 nan 8.290 nan 0.000 0.420 138 M N 0.398 120.003 119.600 0.007 0.000 2.073 138 M HA -0.244 4.237 4.480 0.001 0.000 0.258 138 M C 2.107 178.411 176.300 0.006 0.000 1.070 138 M CA 1.933 57.248 55.300 0.024 0.000 1.103 138 M CB -1.472 31.160 32.600 0.054 0.000 1.321 138 M HN 0.338 nan 8.290 nan 0.000 0.405 139 L N -1.793 119.442 121.223 0.020 0.000 2.046 139 L HA -0.255 4.086 4.340 0.001 0.000 0.208 139 L C 2.550 179.458 176.870 0.063 0.000 1.077 139 L CA 1.329 56.168 54.840 -0.002 0.000 0.747 139 L CB -0.946 41.128 42.059 0.026 0.000 0.896 139 L HN 0.199 nan 8.230 nan 0.000 0.432 140 Y N 0.548 120.864 120.300 0.027 0.000 2.242 140 Y HA -0.154 4.397 4.550 0.001 0.000 0.291 140 Y C 2.305 178.331 175.900 0.210 0.000 1.137 140 Y CA 1.047 59.229 58.100 0.137 0.000 1.181 140 Y CB -0.202 38.383 38.460 0.209 0.000 0.989 140 Y HN 0.031 nan 8.280 nan 0.000 0.527 141 I N -0.010 120.533 120.570 -0.044 0.000 2.361 141 I HA -0.257 3.914 4.170 0.001 0.000 0.251 141 I C 2.504 178.536 176.117 -0.142 0.000 1.133 141 I CA 1.643 62.799 61.300 -0.240 0.000 1.413 141 I CB -0.387 37.368 38.000 -0.408 0.000 1.073 141 I HN 0.278 nan 8.210 nan 0.000 0.424 142 E N 1.173 121.237 120.200 -0.227 0.000 2.072 142 E HA -0.261 4.089 4.350 0.001 0.000 0.191 142 E C 2.335 178.798 176.600 -0.229 0.000 0.985 142 E CA 1.004 57.127 56.400 -0.462 0.000 0.801 142 E CB 0.076 29.298 29.700 -0.797 0.000 0.750 142 E HN 0.291 nan 8.360 nan 0.000 0.452 143 R N 0.288 120.717 120.500 -0.119 0.000 2.083 143 R HA -0.138 4.203 4.340 0.001 0.000 0.237 143 R C 2.347 178.635 176.300 -0.020 0.000 1.137 143 R CA 1.508 57.578 56.100 -0.050 0.000 0.951 143 R CB -0.113 30.225 30.300 0.063 0.000 0.851 143 R HN 0.227 nan 8.270 nan 0.000 0.434 144 I N 0.363 120.930 120.570 -0.005 0.000 2.353 144 I HA -0.146 4.024 4.170 0.001 0.000 0.248 144 I C 2.397 178.556 176.117 0.070 0.000 1.119 144 I CA 1.266 62.609 61.300 0.072 0.000 1.417 144 I CB -1.268 36.776 38.000 0.074 0.000 1.078 144 I HN 0.284 nan 8.210 nan 0.000 0.421 145 A N 1.483 124.319 122.820 0.027 0.000 1.917 145 A HA -0.297 4.024 4.320 0.001 0.000 0.219 145 A C 2.433 180.044 177.584 0.046 0.000 1.182 145 A CA 2.385 54.453 52.037 0.051 0.000 0.633 145 A CB -0.655 18.396 19.000 0.085 0.000 0.819 145 A HN 0.472 nan 8.150 nan 0.000 0.448 146 K N -0.541 119.864 120.400 0.008 0.000 2.026 146 K HA -0.146 4.175 4.320 0.001 0.000 0.208 146 K C 1.770 178.384 176.600 0.024 0.000 1.048 146 K CA 1.715 58.003 56.287 0.002 0.000 0.929 146 K CB -0.312 32.165 32.500 -0.039 0.000 0.713 146 K HN 0.299 nan 8.250 nan 0.000 0.439 147 I N 1.846 122.441 120.570 0.043 0.000 2.118 147 I HA -0.295 3.875 4.170 0.001 0.000 0.241 147 I C 2.439 178.621 176.117 0.108 0.000 1.070 147 I CA 1.496 62.843 61.300 0.079 0.000 1.327 147 I CB -0.975 37.120 38.000 0.158 0.000 1.034 147 I HN 0.294 nan 8.210 nan 0.000 0.405 148 I N 0.377 121.029 120.570 0.137 0.000 2.208 148 I HA -0.340 3.831 4.170 0.001 0.000 0.245 148 I C 2.433 178.607 176.117 0.095 0.000 1.097 148 I CA 1.322 62.711 61.300 0.148 0.000 1.363 148 I CB -0.398 37.678 38.000 0.127 0.000 1.051 148 I HN 0.340 nan 8.210 nan 0.000 0.413 149 Q N 0.139 119.978 119.800 0.066 0.000 2.439 149 Q HA -0.180 4.160 4.340 0.001 0.000 0.211 149 Q C 1.886 177.910 176.000 0.041 0.000 0.978 149 Q CA 0.884 56.715 55.803 0.046 0.000 0.897 149 Q CB -0.027 28.733 28.738 0.037 0.000 0.956 149 Q HN 0.411 nan 8.270 nan 0.000 0.483 150 K N -0.112 120.315 120.400 0.045 0.000 2.361 150 K HA 0.149 4.470 4.320 0.001 0.000 0.194 150 K C -0.024 176.600 176.600 0.039 0.000 1.032 150 K CA -0.096 56.211 56.287 0.032 0.000 1.048 150 K CB 0.506 33.017 32.500 0.020 0.000 0.842 150 K HN 0.129 nan 8.250 nan 0.000 0.526 151 L N 2.562 123.821 121.223 0.060 0.000 2.418 151 L HA 0.255 4.596 4.340 0.001 0.000 0.265 151 L C -2.074 174.834 176.870 0.063 0.000 1.143 151 L CA -2.182 52.698 54.840 0.067 0.000 0.809 151 L CB 0.125 42.252 42.059 0.113 0.000 1.124 151 L HN -0.085 nan 8.230 nan 0.000 0.456 152 P HA -0.014 nan 4.420 nan 0.000 0.267 152 P C 0.162 177.507 177.300 0.074 0.000 1.201 152 P CA -0.099 63.037 63.100 0.059 0.000 0.775 152 P CB 0.611 32.345 31.700 0.058 0.000 0.854 153 K N 1.650 122.090 120.400 0.066 0.000 2.209 153 K HA -0.129 4.192 4.320 0.001 0.000 0.204 153 K C 1.385 178.053 176.600 0.114 0.000 1.048 153 K CA 1.302 57.632 56.287 0.071 0.000 0.940 153 K CB 0.009 32.544 32.500 0.057 0.000 0.729 153 K HN 0.269 nan 8.250 nan 0.000 0.451 154 R N -0.119 120.458 120.500 0.129 0.000 2.310 154 R HA 0.105 4.446 4.340 0.001 0.000 0.202 154 R C -0.399 176.046 176.300 0.242 0.000 0.933 154 R CA -0.172 56.033 56.100 0.175 0.000 1.054 154 R CB 0.552 30.917 30.300 0.107 0.000 0.985 154 R HN -0.066 nan 8.270 nan 0.000 0.489 155 V N 1.657 121.709 119.914 0.231 0.000 2.498 155 V HA 0.093 4.214 4.120 0.001 0.000 0.279 155 V C 0.338 176.639 176.094 0.345 0.000 1.048 155 V CA -0.271 62.188 62.300 0.265 0.000 0.967 155 V CB 1.040 32.996 31.823 0.221 0.000 0.988 155 V HN 0.273 nan 8.190 nan 0.000 0.473 156 H N 4.524 123.674 119.070 0.133 0.000 2.567 156 H HA 0.546 5.103 4.556 0.001 0.000 0.345 156 H C -0.891 174.505 175.328 0.113 0.000 1.169 156 H CA -0.950 55.165 56.048 0.113 0.000 1.227 156 H CB 2.312 32.128 29.762 0.090 0.000 1.607 156 H HN 0.354 nan 8.280 nan 0.000 0.534 157 I N 2.394 123.042 120.570 0.130 0.000 2.382 157 I HA 0.093 4.264 4.170 0.001 0.000 0.286 157 I C 0.132 176.300 176.117 0.085 0.000 1.002 157 I CA -0.366 60.956 61.300 0.037 0.000 1.135 157 I CB 1.154 39.138 38.000 -0.027 0.000 1.288 157 I HN 0.519 nan 8.210 nan 0.000 0.448 158 N N 6.030 124.794 118.700 0.106 0.000 2.425 158 N HA 0.345 5.086 4.740 0.001 0.000 0.268 158 N C -1.230 174.374 175.510 0.156 0.000 0.991 158 N CA -0.329 52.803 53.050 0.136 0.000 0.931 158 N CB 2.040 40.606 38.487 0.131 0.000 1.130 158 N HN 0.287 nan 8.380 nan 0.000 0.493 159 V N 5.094 125.114 119.914 0.178 0.000 2.348 159 V HA 0.335 4.456 4.120 0.001 0.000 0.270 159 V C 0.304 176.532 176.094 0.223 0.000 1.037 159 V CA -0.505 61.925 62.300 0.216 0.000 0.872 159 V CB 0.494 32.445 31.823 0.212 0.000 1.002 159 V HN 0.556 nan 8.190 nan 0.000 0.464 160 R N 3.596 124.227 120.500 0.217 0.000 2.338 160 R HA 0.622 4.963 4.340 0.001 0.000 0.317 160 R C 0.306 176.620 176.300 0.023 0.000 0.968 160 R CA -0.423 55.718 56.100 0.068 0.000 0.849 160 R CB 1.969 32.234 30.300 -0.058 0.000 1.128 160 R HN 0.796 nan 8.270 nan 0.000 0.448 161 G N 2.760 111.486 108.800 -0.123 0.000 2.371 161 G HA2 0.638 4.598 3.960 0.001 0.000 0.326 161 G HA3 0.638 4.598 3.960 0.001 0.000 0.326 161 G C -0.922 173.781 174.900 -0.329 0.000 1.127 161 G CA -0.321 44.738 45.100 -0.068 0.000 0.885 161 G HN 0.389 nan 8.290 nan 0.000 0.477 162 F N -0.354 119.631 119.950 0.059 0.000 2.643 162 F HA 0.727 5.255 4.527 0.001 0.000 0.314 162 F C 0.441 176.210 175.800 -0.052 0.000 1.096 162 F CA -0.817 57.196 58.000 0.023 0.000 0.953 162 F CB 2.818 41.830 39.000 0.019 0.000 1.345 162 F HN 0.660 nan 8.300 nan 0.000 0.468 163 T N -2.442 112.182 114.554 0.116 0.000 2.883 163 T HA 0.538 4.889 4.350 0.001 0.000 0.296 163 T C -0.935 173.713 174.700 -0.086 0.000 1.117 163 T CA -0.883 61.196 62.100 -0.034 0.000 1.006 163 T CB 1.901 70.694 68.868 -0.125 0.000 1.191 163 T HN 0.592 nan 8.240 nan 0.000 0.508 164 D N 0.353 120.686 120.400 -0.111 0.000 2.348 164 D HA 0.195 4.836 4.640 0.001 0.000 0.272 164 D C 0.443 176.562 176.300 -0.302 0.000 1.237 164 D CA -0.123 53.795 54.000 -0.136 0.000 1.042 164 D CB 0.055 40.814 40.800 -0.069 0.000 1.117 164 D HN 0.693 nan 8.370 nan 0.000 0.548 165 D N -2.441 117.825 120.400 -0.222 0.000 2.538 165 D HA 0.040 4.680 4.640 0.001 0.000 0.231 165 D C -0.291 175.959 176.300 -0.083 0.000 1.229 165 D CA -0.424 53.415 54.000 -0.269 0.000 0.828 165 D CB -0.959 39.759 40.800 -0.137 0.000 1.035 165 D HN 0.366 nan 8.370 nan 0.000 0.495 166 T N -0.424 114.111 114.554 -0.033 0.000 2.817 166 T HA 0.311 4.662 4.350 0.001 0.000 0.295 166 T C -2.340 172.470 174.700 0.184 0.000 0.958 166 T CA -1.384 60.755 62.100 0.064 0.000 1.157 166 T CB 0.628 69.530 68.868 0.055 0.000 0.898 166 T HN -0.127 nan 8.240 nan 0.000 0.536 167 P HA 0.067 nan 4.420 nan 0.000 0.263 167 P C -0.259 177.111 177.300 0.117 0.000 1.175 167 P CA -0.120 63.065 63.100 0.141 0.000 0.761 167 P CB 0.271 32.017 31.700 0.076 0.000 0.794 168 L N 3.460 124.711 121.223 0.047 0.000 2.361 168 L HA 0.310 4.651 4.340 0.001 0.000 0.278 168 L C 0.554 177.445 176.870 0.036 0.000 1.113 168 L CA 0.088 54.953 54.840 0.040 0.000 0.849 168 L CB 0.568 42.609 42.059 -0.029 0.000 1.155 168 L HN 0.163 nan 8.230 nan 0.000 0.452 169 V N 3.523 123.469 119.914 0.053 0.000 2.823 169 V HA 0.601 4.722 4.120 0.001 0.000 0.312 169 V C 0.384 176.501 176.094 0.037 0.000 1.072 169 V CA -0.264 62.058 62.300 0.037 0.000 0.937 169 V CB 1.627 33.472 31.823 0.036 0.000 1.013 169 V HN 0.802 nan 8.190 nan 0.000 0.430 170 K N 2.148 122.559 120.400 0.020 0.000 3.834 170 K HA -0.140 4.181 4.320 0.001 0.000 0.276 170 K C 0.093 176.697 176.600 0.007 0.000 0.850 170 K CA 1.690 57.983 56.287 0.008 0.000 0.704 170 K CB -2.679 29.827 32.500 0.011 0.000 1.644 170 K HN 1.992 nan 8.250 nan 0.000 0.440 171 T N -4.205 110.346 114.554 -0.005 0.000 2.864 171 T HA 0.659 5.010 4.350 0.001 0.000 0.299 171 T C 0.935 175.538 174.700 -0.160 0.000 1.166 171 T CA -0.381 61.685 62.100 -0.057 0.000 1.007 171 T CB 1.607 70.508 68.868 0.055 0.000 1.219 171 T HN 0.329 nan 8.240 nan 0.000 0.506 172 R N -0.283 119.995 120.500 -0.370 0.000 2.136 172 R HA -0.065 4.275 4.340 0.001 0.000 0.242 172 R C 0.193 176.298 176.300 -0.324 0.000 1.131 172 R CA 1.600 57.433 56.100 -0.446 0.000 0.937 172 R CB -0.744 29.109 30.300 -0.745 0.000 0.863 172 R HN 0.640 nan 8.270 nan 0.000 0.435 173 F N 1.450 121.395 119.950 -0.009 0.000 2.578 173 F HA -0.017 4.511 4.527 0.001 0.000 0.381 173 F C 1.494 177.270 175.800 -0.039 0.000 1.069 173 F CA 0.251 58.240 58.000 -0.018 0.000 1.231 173 F CB 0.409 39.400 39.000 -0.015 0.000 1.086 173 F HN -0.123 nan 8.300 nan 0.000 0.564 174 K N 1.045 121.528 120.400 0.138 0.000 2.367 174 K HA 0.098 4.418 4.320 0.001 0.000 0.194 174 K C 0.295 176.902 176.600 0.012 0.000 1.027 174 K CA 0.268 56.584 56.287 0.049 0.000 1.075 174 K CB 0.284 32.805 32.500 0.034 0.000 0.845 174 K HN 0.653 nan 8.250 nan 0.000 0.529 175 S N -1.426 114.288 115.700 0.024 0.000 2.607 175 S HA 0.244 4.714 4.470 0.001 0.000 0.273 175 S C 0.280 174.798 174.600 -0.136 0.000 1.148 175 S CA -0.837 57.324 58.200 -0.066 0.000 0.833 175 S CB 1.137 64.377 63.200 0.066 0.000 1.130 175 S HN 0.170 nan 8.310 nan 0.000 0.470 176 H N -0.231 118.800 119.070 -0.066 0.000 2.423 176 H HA 0.071 4.627 4.556 0.001 0.000 0.297 176 H C 1.011 176.224 175.328 -0.192 0.000 1.075 176 H CA 2.133 58.080 56.048 -0.168 0.000 1.342 176 H CB -0.256 29.372 29.762 -0.224 0.000 1.395 176 H HN 0.663 nan 8.280 nan 0.000 0.530 177 Y N 1.177 121.499 120.300 0.036 0.000 2.165 177 Y HA -0.219 4.332 4.550 0.001 0.000 0.286 177 Y C 2.354 178.221 175.900 -0.055 0.000 1.155 177 Y CA 1.201 59.287 58.100 -0.024 0.000 1.164 177 Y CB 0.054 38.492 38.460 -0.036 0.000 0.978 177 Y HN 0.291 nan 8.280 nan 0.000 0.513 178 E N -0.268 119.993 120.200 0.102 0.000 2.106 178 E HA -0.201 4.150 4.350 0.001 0.000 0.192 178 E C 2.003 178.476 176.600 -0.211 0.000 0.984 178 E CA 1.057 57.486 56.400 0.048 0.000 0.806 178 E CB -0.237 29.563 29.700 0.168 0.000 0.750 178 E HN 0.323 nan 8.360 nan 0.000 0.458 179 L N 1.178 122.122 121.223 -0.464 0.000 2.005 179 L HA -0.089 4.251 4.340 0.001 0.000 0.207 179 L C 2.279 178.858 176.870 -0.485 0.000 1.072 179 L CA 2.110 56.373 54.840 -0.962 0.000 0.744 179 L CB -0.701 40.927 42.059 -0.719 0.000 0.895 179 L HN 0.015 nan 8.230 nan 0.000 0.433 180 A N -0.363 122.317 122.820 -0.233 0.000 1.940 180 A HA -0.146 4.175 4.320 0.001 0.000 0.219 180 A C 2.433 179.992 177.584 -0.042 0.000 1.176 180 A CA 1.991 53.952 52.037 -0.127 0.000 0.631 180 A CB -1.218 17.745 19.000 -0.060 0.000 0.814 180 A HN 0.636 nan 8.150 nan 0.000 0.446 181 A N -0.112 122.719 122.820 0.018 0.000 1.898 181 A HA -0.164 4.157 4.320 0.001 0.000 0.216 181 A C 1.932 179.607 177.584 0.152 0.000 1.181 181 A CA 1.884 54.030 52.037 0.181 0.000 0.620 181 A CB -0.659 18.466 19.000 0.208 0.000 0.819 181 A HN 0.569 nan 8.150 nan 0.000 0.442 182 N N -0.345 118.367 118.700 0.020 0.000 2.084 182 N HA -0.141 4.600 4.740 0.001 0.000 0.190 182 N C 1.897 177.423 175.510 0.026 0.000 1.030 182 N CA 1.664 54.751 53.050 0.061 0.000 0.849 182 N CB -0.265 38.264 38.487 0.070 0.000 1.012 182 N HN 0.499 nan 8.380 nan 0.000 0.423 183 R N 0.261 120.685 120.500 -0.126 0.000 2.097 183 R HA -0.126 4.215 4.340 0.001 0.000 0.236 183 R C 2.202 178.537 176.300 0.060 0.000 1.135 183 R CA 1.663 57.658 56.100 -0.176 0.000 0.934 183 R CB -0.643 29.325 30.300 -0.554 0.000 0.846 183 R HN 0.226 nan 8.270 nan 0.000 0.431 184 A N 0.609 123.491 122.820 0.103 0.000 1.902 184 A HA -0.216 4.104 4.320 0.001 0.000 0.217 184 A C 2.089 179.727 177.584 0.089 0.000 1.181 184 A CA 1.356 53.503 52.037 0.184 0.000 0.623 184 A CB -0.805 18.360 19.000 0.276 0.000 0.818 184 A HN 0.515 nan 8.150 nan 0.000 0.443 185 Y N 0.741 120.919 120.300 -0.204 0.000 2.165 185 Y HA -0.233 4.317 4.550 0.001 0.000 0.286 185 Y C 2.408 178.129 175.900 -0.298 0.000 1.155 185 Y CA 2.139 59.858 58.100 -0.636 0.000 1.164 185 Y CB -0.385 37.505 38.460 -0.949 0.000 0.978 185 Y HN 0.269 nan 8.280 nan 0.000 0.513 186 R N -0.663 119.642 120.500 -0.325 0.000 2.075 186 R HA -0.118 4.223 4.340 0.001 0.000 0.232 186 R C 2.291 178.447 176.300 -0.240 0.000 1.126 186 R CA 1.602 57.509 56.100 -0.321 0.000 0.963 186 R CB -0.708 29.563 30.300 -0.048 0.000 0.858 186 R HN 0.264 nan 8.270 nan 0.000 0.435 187 V N 1.393 121.242 119.914 -0.107 0.000 2.407 187 V HA -0.299 3.821 4.120 0.001 0.000 0.248 187 V C 2.363 178.358 176.094 -0.164 0.000 1.055 187 V CA 1.808 64.027 62.300 -0.135 0.000 1.049 187 V CB -0.385 31.402 31.823 -0.061 0.000 0.662 187 V HN 0.387 nan 8.190 nan 0.000 0.455 188 M N -0.641 118.866 119.600 -0.155 0.000 2.080 188 M HA -0.225 4.256 4.480 0.001 0.000 0.260 188 M C 2.360 178.536 176.300 -0.206 0.000 1.068 188 M CA 1.911 57.130 55.300 -0.135 0.000 1.109 188 M CB -0.263 32.281 32.600 -0.095 0.000 1.342 188 M HN 0.211 nan 8.290 nan 0.000 0.405 189 K N -0.365 119.814 120.400 -0.367 0.000 2.044 189 K HA -0.183 4.138 4.320 0.001 0.000 0.210 189 K C 1.782 178.238 176.600 -0.240 0.000 1.049 189 K CA 1.903 57.984 56.287 -0.344 0.000 0.927 189 K CB -0.584 31.641 32.500 -0.458 0.000 0.713 189 K HN 0.311 nan 8.250 nan 0.000 0.443 190 V N 2.049 121.834 119.914 -0.216 0.000 2.343 190 V HA -0.245 3.876 4.120 0.001 0.000 0.247 190 V C 2.366 178.403 176.094 -0.095 0.000 1.051 190 V CA 1.560 63.754 62.300 -0.175 0.000 1.036 190 V CB -0.509 31.254 31.823 -0.101 0.000 0.654 190 V HN 0.255 nan 8.190 nan 0.000 0.451 191 L N -0.561 120.632 121.223 -0.049 0.000 2.013 191 L HA -0.228 4.113 4.340 0.001 0.000 0.212 191 L C 2.390 179.256 176.870 -0.006 0.000 1.073 191 L CA 1.818 56.669 54.840 0.020 0.000 0.753 191 L CB -0.594 41.462 42.059 -0.005 0.000 0.890 191 L HN 0.261 nan 8.230 nan 0.000 0.432 192 I N -0.760 119.769 120.570 -0.069 0.000 2.226 192 I HA -0.310 3.861 4.170 0.001 0.000 0.245 192 I C 2.512 178.562 176.117 -0.112 0.000 1.100 192 I CA 1.259 62.516 61.300 -0.073 0.000 1.374 192 I CB -0.272 37.680 38.000 -0.080 0.000 1.057 192 I HN 0.334 nan 8.210 nan 0.000 0.413 193 Q N -0.352 119.319 119.800 -0.215 0.000 2.364 193 Q HA -0.162 4.179 4.340 0.001 0.000 0.209 193 Q C 0.888 176.629 176.000 -0.433 0.000 0.977 193 Q CA 1.334 56.922 55.803 -0.357 0.000 0.885 193 Q CB 0.079 28.516 28.738 -0.500 0.000 0.941 193 Q HN 0.601 nan 8.270 nan 0.000 0.464 194 Y N -1.733 118.539 120.300 -0.046 0.000 2.607 194 Y HA 0.301 4.851 4.550 0.001 0.000 0.266 194 Y C 1.057 176.942 175.900 -0.024 0.000 1.178 194 Y CA -0.107 57.973 58.100 -0.034 0.000 1.226 194 Y CB 1.177 39.614 38.460 -0.038 0.000 1.144 194 Y HN 0.097 nan 8.280 nan 0.000 0.528 195 G N 0.237 109.079 108.800 0.070 0.000 2.131 195 G HA2 -0.242 3.719 3.960 0.001 0.000 0.223 195 G HA3 -0.242 3.719 3.960 0.001 0.000 0.223 195 G C -0.312 174.611 174.900 0.038 0.000 0.990 195 G CA -0.157 44.971 45.100 0.045 0.000 0.671 195 G HN 0.092 nan 8.290 nan 0.000 0.521 196 V N 1.137 121.072 119.914 0.036 0.000 2.488 196 V HA 0.341 4.462 4.120 0.001 0.000 0.277 196 V C 0.939 177.034 176.094 0.003 0.000 1.046 196 V CA -0.263 62.050 62.300 0.023 0.000 0.986 196 V CB 1.313 33.151 31.823 0.026 0.000 0.989 196 V HN 0.552 nan 8.190 nan 0.000 0.475 197 N N 7.055 125.753 118.700 -0.004 0.000 2.468 197 N HA 0.125 4.866 4.740 0.001 0.000 0.265 197 N C -1.646 173.851 175.510 -0.021 0.000 1.199 197 N CA -1.185 51.857 53.050 -0.012 0.000 0.928 197 N CB 1.285 39.764 38.487 -0.015 0.000 1.059 197 N HN 0.252 nan 8.380 nan 0.000 0.467 198 P HA -0.116 nan 4.420 nan 0.000 0.219 198 P C 0.725 178.028 177.300 0.004 0.000 1.146 198 P CA 0.997 64.101 63.100 0.006 0.000 0.808 198 P CB 0.111 31.822 31.700 0.019 0.000 0.779 199 N N -0.498 118.196 118.700 -0.010 0.000 2.272 199 N HA -0.181 4.559 4.740 0.001 0.000 0.185 199 N C 1.445 176.877 175.510 -0.130 0.000 1.014 199 N CA 1.185 54.229 53.050 -0.010 0.000 0.870 199 N CB -0.338 38.155 38.487 0.009 0.000 0.975 199 N HN 0.186 nan 8.380 nan 0.000 0.433 200 Q N -0.918 118.739 119.800 -0.239 0.000 2.319 200 Q HA 0.258 4.599 4.340 0.001 0.000 0.202 200 Q C -0.549 175.334 176.000 -0.194 0.000 0.896 200 Q CA -0.003 55.495 55.803 -0.509 0.000 0.942 200 Q CB 0.624 29.147 28.738 -0.358 0.000 1.083 200 Q HN 0.337 nan 8.270 nan 0.000 0.510 201 L N 0.352 121.551 121.223 -0.039 0.000 2.342 201 L HA 0.526 4.867 4.340 0.001 0.000 0.271 201 L C -0.242 176.703 176.870 0.124 0.000 1.008 201 L CA -0.687 54.185 54.840 0.055 0.000 0.818 201 L CB 2.006 44.097 42.059 0.054 0.000 1.296 201 L HN -0.050 nan 8.230 nan 0.000 0.427 202 S N 0.986 116.781 115.700 0.159 0.000 2.579 202 S HA 0.791 5.261 4.470 0.001 0.000 0.272 202 S C -1.041 173.716 174.600 0.262 0.000 1.141 202 S CA -0.783 57.528 58.200 0.186 0.000 0.843 202 S CB 2.016 65.281 63.200 0.108 0.000 1.122 202 S HN 0.438 nan 8.310 nan 0.000 0.468 203 F N -0.497 119.498 119.950 0.075 0.000 2.551 203 F HA 0.928 5.455 4.527 0.001 0.000 0.316 203 F C -0.823 175.002 175.800 0.042 0.000 1.089 203 F CA -0.767 57.280 58.000 0.078 0.000 0.915 203 F CB 1.709 40.781 39.000 0.120 0.000 1.186 203 F HN 0.599 nan 8.300 nan 0.000 0.456 204 S N 1.443 117.138 115.700 -0.010 0.000 2.536 204 S HA 0.619 5.090 4.470 0.001 0.000 0.287 204 S C -1.136 173.443 174.600 -0.035 0.000 1.101 204 S CA -0.912 57.201 58.200 -0.145 0.000 0.950 204 S CB 1.670 64.839 63.200 -0.052 0.000 1.056 204 S HN 0.857 nan 8.310 nan 0.000 0.481 205 S N 0.957 116.571 115.700 -0.142 0.000 2.437 205 S HA 0.521 4.992 4.470 0.001 0.000 0.305 205 S C -0.771 173.743 174.600 -0.144 0.000 1.109 205 S CA -0.489 57.683 58.200 -0.045 0.000 1.099 205 S CB 0.268 63.501 63.200 0.054 0.000 1.004 205 S HN 0.699 nan 8.310 nan 0.000 0.475 206 Y N 3.875 124.043 120.300 -0.219 0.000 2.467 206 Y HA 0.295 4.846 4.550 0.001 0.000 0.250 206 Y C 1.874 177.726 175.900 -0.079 0.000 1.155 206 Y CA 0.286 58.319 58.100 -0.112 0.000 1.249 206 Y CB 0.259 38.486 38.460 -0.388 0.000 1.146 206 Y HN 1.060 nan 8.280 nan 0.000 0.524 207 G N 1.120 109.872 108.800 -0.080 0.000 2.611 207 G HA2 -0.432 3.529 3.960 0.001 0.000 0.301 207 G HA3 -0.432 3.529 3.960 0.001 0.000 0.301 207 G C 1.179 175.977 174.900 -0.170 0.000 1.233 207 G CA 0.806 45.678 45.100 -0.379 0.000 0.993 207 G HN 0.585 nan 8.290 nan 0.000 0.553 208 S N 0.340 115.883 115.700 -0.261 0.000 2.605 208 S HA 0.414 4.885 4.470 0.001 0.000 0.217 208 S C 1.124 175.704 174.600 -0.032 0.000 0.958 208 S CA 1.159 59.255 58.200 -0.173 0.000 0.919 208 S CB -0.457 62.548 63.200 -0.326 0.000 0.780 208 S HN 1.925 nan 8.310 nan 0.000 0.507 209 T N 0.408 114.993 114.554 0.051 0.000 2.788 209 T HA 0.296 4.646 4.350 0.001 0.000 0.287 209 T C 0.270 175.107 174.700 0.227 0.000 1.007 209 T CA -0.471 61.715 62.100 0.142 0.000 1.005 209 T CB -0.047 68.948 68.868 0.212 0.000 1.012 209 T HN 0.343 nan 8.240 nan 0.000 0.530 210 N N 0.657 119.453 118.700 0.161 0.000 2.725 210 N HA -0.100 4.641 4.740 0.001 0.000 0.251 210 N C -2.462 173.021 175.510 -0.045 0.000 1.031 210 N CA 0.487 53.596 53.050 0.098 0.000 0.720 210 N CB -1.357 37.240 38.487 0.182 0.000 0.930 210 N HN 0.654 nan 8.380 nan 0.000 0.543 211 P HA 0.094 nan 4.420 nan 0.000 0.271 211 P C 1.524 178.742 177.300 -0.136 0.000 1.218 211 P CA -0.307 62.727 63.100 -0.109 0.000 0.780 211 P CB 0.509 32.172 31.700 -0.060 0.000 0.901 212 I N -1.296 119.170 120.570 -0.174 0.000 3.059 212 I HA 0.299 4.469 4.170 0.001 0.000 0.270 212 I C 0.682 176.748 176.117 -0.085 0.000 1.238 212 I CA 0.333 61.552 61.300 -0.136 0.000 1.478 212 I CB -0.303 37.604 38.000 -0.155 0.000 1.097 212 I HN 0.162 nan 8.210 nan 0.000 0.455 213 A N 2.053 124.829 122.820 -0.073 0.000 2.549 213 A HA 0.744 5.065 4.320 0.001 0.000 0.297 213 A C -2.861 174.699 177.584 -0.041 0.000 1.061 213 A CA -1.279 50.728 52.037 -0.050 0.000 0.690 213 A CB 1.002 19.975 19.000 -0.046 0.000 1.287 213 A HN -0.062 nan 8.150 nan 0.000 0.402 214 P HA 0.135 nan 4.420 nan 0.000 0.271 214 P C -0.640 176.646 177.300 -0.024 0.000 1.216 214 P CA -0.010 63.075 63.100 -0.024 0.000 0.776 214 P CB 0.262 31.951 31.700 -0.018 0.000 0.881 215 N N 1.820 120.506 118.700 -0.024 0.000 3.050 215 N HA 0.012 4.752 4.740 0.001 0.000 0.289 215 N C 0.308 175.810 175.510 -0.014 0.000 1.209 215 N CA -0.082 52.954 53.050 -0.023 0.000 1.154 215 N CB -0.226 38.242 38.487 -0.032 0.000 1.444 215 N HN 0.437 nan 8.380 nan 0.000 0.529 216 D N -1.693 118.700 120.400 -0.011 0.000 2.498 216 D HA 0.011 4.652 4.640 0.001 0.000 0.223 216 D C 0.205 176.503 176.300 -0.004 0.000 1.125 216 D CA -0.003 53.993 54.000 -0.006 0.000 0.835 216 D CB 0.130 40.926 40.800 -0.006 0.000 1.086 216 D HN 0.228 nan 8.370 nan 0.000 0.510 217 S N -0.951 114.746 115.700 -0.004 0.000 2.638 217 S HA 0.389 4.860 4.470 0.001 0.000 0.274 217 S C 0.472 175.073 174.600 0.001 0.000 1.157 217 S CA -0.731 57.468 58.200 -0.001 0.000 0.826 217 S CB 1.560 64.759 63.200 -0.002 0.000 1.139 217 S HN -0.049 nan 8.310 nan 0.000 0.474 218 L N 1.507 122.733 121.223 0.005 0.000 1.989 218 L HA 0.072 4.413 4.340 0.001 0.000 0.211 218 L C 2.309 179.184 176.870 0.008 0.000 1.071 218 L CA 2.331 57.177 54.840 0.009 0.000 0.749 218 L CB -1.386 40.680 42.059 0.012 0.000 0.890 218 L HN 0.912 nan 8.230 nan 0.000 0.431 219 E N 0.010 120.213 120.200 0.004 0.000 2.058 219 E HA -0.219 4.131 4.350 0.001 0.000 0.194 219 E C 2.041 178.640 176.600 -0.003 0.000 0.997 219 E CA 2.017 58.418 56.400 0.001 0.000 0.801 219 E CB -0.393 29.305 29.700 -0.003 0.000 0.746 219 E HN 0.650 nan 8.360 nan 0.000 0.450 220 N N -0.092 118.604 118.700 -0.007 0.000 2.058 220 N HA -0.119 4.622 4.740 0.001 0.000 0.191 220 N C 1.833 177.335 175.510 -0.014 0.000 1.037 220 N CA 0.802 53.844 53.050 -0.014 0.000 0.848 220 N CB -0.072 38.406 38.487 -0.016 0.000 1.021 220 N HN -0.002 nan 8.380 nan 0.000 0.422 221 R N 0.632 121.126 120.500 -0.010 0.000 2.134 221 R HA -0.179 4.161 4.340 0.001 0.000 0.248 221 R C 2.193 178.494 176.300 0.001 0.000 1.143 221 R CA 1.634 57.728 56.100 -0.010 0.000 0.957 221 R CB -0.292 30.006 30.300 -0.004 0.000 0.867 221 R HN 0.311 nan 8.270 nan 0.000 0.441 222 M N 0.365 119.973 119.600 0.013 0.000 2.296 222 M HA -0.111 4.369 4.480 0.001 0.000 0.265 222 M C 1.388 177.708 176.300 0.034 0.000 1.064 222 M CA 1.288 56.607 55.300 0.033 0.000 1.109 222 M CB 0.261 32.882 32.600 0.034 0.000 1.396 222 M HN -0.107 nan 8.290 nan 0.000 0.430 223 K N 0.280 120.685 120.400 0.009 0.000 2.147 223 K HA -0.052 4.268 4.320 0.001 0.000 0.205 223 K C 1.287 177.882 176.600 -0.008 0.000 1.049 223 K CA 1.038 57.322 56.287 -0.004 0.000 0.936 223 K CB -0.831 31.652 32.500 -0.027 0.000 0.722 223 K HN 0.420 nan 8.250 nan 0.000 0.446 224 N N 1.193 119.886 118.700 -0.012 0.000 2.446 224 N HA -0.055 4.686 4.740 0.001 0.000 0.179 224 N C -0.082 175.449 175.510 0.036 0.000 1.054 224 N CA 0.238 53.272 53.050 -0.026 0.000 0.905 224 N CB -0.047 38.414 38.487 -0.042 0.000 0.973 224 N HN 0.136 nan 8.380 nan 0.000 0.448 225 N N 2.609 121.354 118.700 0.075 0.000 2.605 225 N HA 0.019 4.760 4.740 0.001 0.000 0.258 225 N C -0.001 175.670 175.510 0.268 0.000 1.156 225 N CA 0.230 53.360 53.050 0.134 0.000 1.008 225 N CB 0.390 38.959 38.487 0.137 0.000 1.354 225 N HN 0.291 nan 8.380 nan 0.000 0.509 226 R N -0.281 120.393 120.500 0.290 0.000 2.710 226 R HA 0.454 4.795 4.340 0.001 0.000 0.270 226 R C -1.977 174.630 176.300 0.512 0.000 1.021 226 R CA -0.629 55.719 56.100 0.413 0.000 0.889 226 R CB 0.544 30.977 30.300 0.221 0.000 1.243 226 R HN -0.106 nan 8.270 nan 0.000 0.464 227 V N 1.581 121.852 119.914 0.596 0.000 2.459 227 V HA 0.451 4.571 4.120 0.001 0.000 0.295 227 V C -0.206 176.161 176.094 0.453 0.000 1.029 227 V CA -0.626 62.020 62.300 0.577 0.000 0.874 227 V CB 1.682 33.898 31.823 0.655 0.000 0.985 227 V HN 0.736 nan 8.190 nan 0.000 0.438 228 E N 4.045 124.518 120.200 0.456 0.000 2.199 228 E HA 0.522 4.873 4.350 0.001 0.000 0.269 228 E C -1.136 175.654 176.600 0.316 0.000 0.899 228 E CA -0.787 55.804 56.400 0.318 0.000 0.772 228 E CB 2.210 32.176 29.700 0.444 0.000 1.155 228 E HN 0.400 nan 8.360 nan 0.000 0.408 229 I N 3.031 123.658 120.570 0.094 0.000 2.342 229 I HA 0.255 4.425 4.170 0.001 0.000 0.291 229 I C -0.450 175.586 176.117 -0.136 0.000 1.010 229 I CA -0.166 61.118 61.300 -0.027 0.000 1.308 229 I CB -0.111 37.755 38.000 -0.224 0.000 1.400 229 I HN 0.448 nan 8.210 nan 0.000 0.488 230 F N 5.932 125.751 119.950 -0.218 0.000 2.482 230 F HA 0.479 5.007 4.527 0.001 0.000 0.331 230 F C -0.073 175.583 175.800 -0.240 0.000 1.115 230 F CA -0.556 57.358 58.000 -0.144 0.000 0.955 230 F CB 1.369 40.373 39.000 0.007 0.000 1.136 230 F HN 0.156 nan 8.300 nan 0.000 0.452 231 F N 1.455 121.489 119.950 0.140 0.000 2.404 231 F HA 0.466 4.994 4.527 0.001 0.000 0.339 231 F C 0.424 176.318 175.800 0.156 0.000 1.105 231 F CA -0.618 57.458 58.000 0.127 0.000 1.087 231 F CB 1.719 40.756 39.000 0.061 0.000 1.143 231 F HN 0.285 nan 8.300 nan 0.000 0.491 232 S N 2.248 118.143 115.700 0.325 0.000 2.552 232 S HA 0.673 5.143 4.470 0.001 0.000 0.314 232 S C -0.714 174.006 174.600 0.201 0.000 1.099 232 S CA -0.262 58.078 58.200 0.233 0.000 1.070 232 S CB 1.081 64.395 63.200 0.190 0.000 0.998 232 S HN 0.828 nan 8.310 nan 0.000 0.474 233 T N 2.776 117.420 114.554 0.149 0.000 3.012 233 T HA 0.415 4.766 4.350 0.001 0.000 0.330 233 T C -1.318 173.427 174.700 0.075 0.000 1.321 233 T CA -0.687 61.482 62.100 0.115 0.000 1.067 233 T CB 1.242 70.176 68.868 0.110 0.000 1.235 233 T HN 0.786 nan 8.240 nan 0.000 0.479 234 D N 2.901 123.335 120.400 0.057 0.000 2.371 234 D HA 0.471 5.112 4.640 0.001 0.000 0.242 234 D C 1.607 177.925 176.300 0.030 0.000 1.218 234 D CA 0.110 54.134 54.000 0.039 0.000 0.945 234 D CB 0.542 41.361 40.800 0.031 0.000 1.137 234 D HN 0.618 nan 8.370 nan 0.000 0.464 235 A N 1.357 124.189 122.820 0.019 0.000 1.908 235 A HA -0.259 4.062 4.320 0.001 0.000 0.218 235 A C 1.889 179.475 177.584 0.003 0.000 1.181 235 A CA 1.563 53.605 52.037 0.008 0.000 0.627 235 A CB -0.817 18.185 19.000 0.003 0.000 0.818 235 A HN 0.641 nan 8.150 nan 0.000 0.445 236 N N 0.629 119.334 118.700 0.008 0.000 2.084 236 N HA -0.129 4.612 4.740 0.001 0.000 0.190 236 N C 1.086 176.603 175.510 0.011 0.000 1.030 236 N CA 1.635 54.690 53.050 0.008 0.000 0.849 236 N CB -0.587 37.906 38.487 0.011 0.000 1.012 236 N HN 0.429 nan 8.380 nan 0.000 0.423 237 D N 0.874 121.286 120.400 0.020 0.000 2.219 237 D HA -0.068 4.573 4.640 0.001 0.000 0.205 237 D C 2.060 178.368 176.300 0.014 0.000 0.970 237 D CA 0.072 54.086 54.000 0.024 0.000 0.851 237 D CB -0.324 40.501 40.800 0.042 0.000 0.943 237 D HN 0.174 nan 8.370 nan 0.000 0.488 238 L N 0.913 122.140 121.223 0.007 0.000 2.051 238 L HA -0.302 4.038 4.340 0.001 0.000 0.214 238 L C 2.259 179.123 176.870 -0.009 0.000 1.076 238 L CA 2.014 56.846 54.840 -0.013 0.000 0.758 238 L CB -0.346 41.702 42.059 -0.018 0.000 0.890 238 L HN 0.089 nan 8.230 nan 0.000 0.433 239 S N -1.008 114.690 115.700 -0.003 0.000 2.383 239 S HA -0.194 4.277 4.470 0.001 0.000 0.227 239 S C 1.939 176.573 174.600 0.057 0.000 1.026 239 S CA 1.039 59.252 58.200 0.023 0.000 0.981 239 S CB -0.450 62.752 63.200 0.003 0.000 0.818 239 S HN 0.504 nan 8.310 nan 0.000 0.472 240 K N 1.095 121.511 120.400 0.027 0.000 2.057 240 K HA 0.028 4.349 4.320 0.001 0.000 0.207 240 K C 2.119 178.721 176.600 0.003 0.000 1.049 240 K CA 1.652 57.951 56.287 0.019 0.000 0.931 240 K CB -0.545 31.964 32.500 0.016 0.000 0.714 240 K HN 0.477 nan 8.250 nan 0.000 0.440 241 I N 0.495 121.052 120.570 -0.021 0.000 2.179 241 I HA -0.299 3.871 4.170 0.001 0.000 0.242 241 I C 2.736 178.808 176.117 -0.076 0.000 1.088 241 I CA 1.276 62.520 61.300 -0.093 0.000 1.357 241 I CB -0.599 37.271 38.000 -0.216 0.000 1.051 241 I HN 0.313 nan 8.210 nan 0.000 0.409 242 H N 1.507 120.505 119.070 -0.119 0.000 2.352 242 H HA -0.172 4.384 4.556 0.001 0.000 0.299 242 H C 2.397 177.696 175.328 -0.048 0.000 1.097 242 H CA 2.174 58.168 56.048 -0.090 0.000 1.311 242 H CB 0.241 29.960 29.762 -0.071 0.000 1.377 242 H HN 0.416 nan 8.280 nan 0.000 0.504 243 S N 0.217 115.897 115.700 -0.034 0.000 2.371 243 S HA -0.093 4.378 4.470 0.001 0.000 0.224 243 S C 2.353 176.908 174.600 -0.075 0.000 1.029 243 S CA 1.001 59.158 58.200 -0.071 0.000 0.978 243 S CB -0.699 62.499 63.200 -0.003 0.000 0.833 243 S HN 0.355 nan 8.310 nan 0.000 0.466 244 I N 1.550 122.090 120.570 -0.049 0.000 2.361 244 I HA -0.137 4.034 4.170 0.001 0.000 0.251 244 I C 2.331 178.433 176.117 -0.025 0.000 1.133 244 I CA 1.063 62.342 61.300 -0.036 0.000 1.413 244 I CB -0.300 37.687 38.000 -0.020 0.000 1.073 244 I HN 0.278 nan 8.210 nan 0.000 0.424 245 L N -0.357 120.849 121.223 -0.029 0.000 2.044 245 L HA -0.185 4.156 4.340 0.001 0.000 0.205 245 L C 2.167 179.088 176.870 0.084 0.000 1.075 245 L CA 1.191 56.081 54.840 0.083 0.000 0.747 245 L CB -0.690 41.365 42.059 -0.006 0.000 0.903 245 L HN 0.247 nan 8.230 nan 0.000 0.435 246 D N 0.244 120.588 120.400 -0.094 0.000 2.123 246 D HA -0.182 4.458 4.640 0.001 0.000 0.196 246 D C 1.784 178.058 176.300 -0.043 0.000 0.992 246 D CA 1.183 55.127 54.000 -0.094 0.000 0.833 246 D CB -0.214 40.465 40.800 -0.203 0.000 0.954 246 D HN 0.394 nan 8.370 nan 0.000 0.455 247 N N 0.610 119.274 118.700 -0.059 0.000 2.381 247 N HA -0.146 4.594 4.740 0.001 0.000 0.182 247 N C 1.659 177.114 175.510 -0.093 0.000 1.025 247 N CA 0.593 53.607 53.050 -0.061 0.000 0.888 247 N CB 0.206 38.660 38.487 -0.055 0.000 0.965 247 N HN 0.235 nan 8.380 nan 0.000 0.438 248 E N 0.248 120.369 120.200 -0.132 0.000 2.166 248 E HA 0.047 4.397 4.350 0.001 0.000 0.192 248 E C -0.124 176.214 176.600 -0.437 0.000 0.967 248 E CA 0.663 56.868 56.400 -0.325 0.000 0.840 248 E CB 0.050 29.464 29.700 -0.477 0.000 0.795 248 E HN 0.095 nan 8.360 nan 0.000 0.470 249 F N 1.575 121.509 119.950 -0.026 0.000 2.883 249 F HA 0.465 4.993 4.527 0.001 0.000 0.312 249 F C -0.081 175.700 175.800 -0.032 0.000 1.246 249 F CA -0.424 57.565 58.000 -0.018 0.000 1.238 249 F CB 0.065 39.058 39.000 -0.011 0.000 1.195 249 F HN -0.127 nan 8.300 nan 0.000 0.526 250 N N 0.000 118.739 118.700 0.064 0.000 1.763 250 N HA 0.000 4.741 4.740 0.001 0.000 0.220 250 N CA 0.000 53.071 53.050 0.036 0.000 0.885 250 N CB 0.000 38.498 38.487 0.019 0.000 1.341 250 N HN 0.000 nan 8.380 nan 0.000 0.667