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 2bpd_1_B DATA FIRST_RESID 116 DATA SEQUENCE SQScLPNWIM HGKScYLFSF SGNSWYGSKR HcSQLGAHLL KIDNSKEFEF DATA SEQUENCE IESQTSSHRI NAFWIGLSRN QSEGPWFWED GSAFFPNSFQ VRNAVPQESL DATA SEQUENCE LHNcVWIHGS EVYNQIcNTS SYSIcEKEL 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 116 S HA 0.000 nan 4.470 nan 0.000 0.327 116 S C 0.000 174.573 174.600 -0.045 0.000 1.055 116 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 116 S CB 0.000 63.168 63.200 -0.054 0.000 0.593 117 Q N 1.001 120.776 119.800 -0.041 0.000 2.157 117 Q HA 0.246 4.589 4.340 0.005 0.000 0.229 117 Q C 0.102 176.083 176.000 -0.033 0.000 0.827 117 Q CA -0.148 55.635 55.803 -0.034 0.000 1.055 117 Q CB 0.934 29.656 28.738 -0.027 0.000 1.157 117 Q HN 0.723 nan 8.270 nan 0.000 0.482 118 S N -0.843 114.829 115.700 -0.046 0.000 2.536 118 S HA 0.674 5.147 4.470 0.005 0.000 0.287 118 S C -0.252 174.305 174.600 -0.071 0.000 1.101 118 S CA -0.661 57.511 58.200 -0.046 0.000 0.950 118 S CB 1.892 65.062 63.200 -0.050 0.000 1.056 118 S HN 0.187 nan 8.310 nan 0.000 0.481 119 c N 2.353 120.925 118.600 -0.047 0.000 2.470 119 c HA 0.616 5.189 4.570 0.005 0.000 0.341 119 c C 0.435 174.475 174.090 -0.083 0.000 1.190 119 c CA -0.986 55.297 56.329 -0.077 0.000 1.904 119 c CB 0.608 43.152 42.510 0.057 0.000 2.354 119 c HN 0.929 nan 8.230 nan 0.000 0.509 120 L N 2.484 123.571 121.223 -0.227 0.000 2.464 120 L HA 0.241 4.584 4.340 0.005 0.000 0.264 120 L C -1.996 174.943 176.870 0.115 0.000 1.199 120 L CA -1.084 53.665 54.840 -0.153 0.000 0.818 120 L CB 0.177 41.979 42.059 -0.429 0.000 1.102 120 L HN 0.392 nan 8.230 nan 0.000 0.473 121 P HA -0.038 nan 4.420 nan 0.000 0.261 121 P C -0.213 177.267 177.300 0.300 0.000 1.173 121 P CA 0.537 63.741 63.100 0.174 0.000 0.760 121 P CB 0.241 32.010 31.700 0.116 0.000 0.783 122 N N -1.239 117.607 118.700 0.244 0.000 2.984 122 N HA -0.154 4.589 4.740 0.005 0.000 0.227 122 N C -0.718 174.922 175.510 0.216 0.000 0.903 122 N CA 1.006 54.177 53.050 0.202 0.000 0.995 122 N CB -1.466 37.110 38.487 0.147 0.000 1.065 122 N HN 0.409 nan 8.380 nan 0.000 0.585 123 W N 1.783 123.145 121.300 0.102 0.000 2.375 123 W HA 0.657 5.319 4.660 0.004 0.000 0.336 123 W C 0.914 177.533 176.519 0.167 0.000 1.160 123 W CA -0.320 57.106 57.345 0.135 0.000 1.266 123 W CB 0.538 30.043 29.460 0.074 0.000 1.195 123 W HN -0.117 nan 8.180 nan 0.000 0.599 124 I N 4.230 125.082 120.570 0.469 0.000 2.354 124 I HA 0.219 4.392 4.170 0.005 0.000 0.292 124 I C 0.047 176.417 176.117 0.421 0.000 0.989 124 I CA -1.296 60.254 61.300 0.417 0.000 1.188 124 I CB 1.248 39.541 38.000 0.488 0.000 1.342 124 I HN 0.249 nan 8.210 nan 0.000 0.457 125 M N 7.187 126.946 119.600 0.264 0.000 2.146 125 M HA 0.416 4.899 4.480 0.005 0.000 0.357 125 M C -0.956 175.420 176.300 0.127 0.000 1.261 125 M CA 0.719 56.125 55.300 0.177 0.000 1.106 125 M CB 0.467 33.116 32.600 0.081 0.000 1.612 125 M HN 0.517 nan 8.290 nan 0.000 0.470 126 H N 3.112 122.170 119.070 -0.019 0.000 3.029 126 H HA 0.513 5.072 4.556 0.005 0.000 0.358 126 H C 0.320 175.589 175.328 -0.098 0.000 1.129 126 H CA 0.587 56.462 56.048 -0.288 0.000 1.230 126 H CB 1.449 30.466 29.762 -1.242 0.000 1.827 126 H HN 1.068 nan 8.280 nan 0.000 0.530 127 G N 4.517 113.005 108.800 -0.521 0.000 2.565 127 G HA2 -0.345 3.618 3.960 0.005 0.000 0.295 127 G HA3 -0.345 3.618 3.960 0.005 0.000 0.295 127 G C 0.469 175.319 174.900 -0.083 0.000 1.165 127 G CA 0.618 45.587 45.100 -0.219 0.000 0.977 127 G HN 0.611 nan 8.290 nan 0.000 0.546 128 K N 0.805 121.200 120.400 -0.009 0.000 2.387 128 K HA 0.452 4.775 4.320 0.005 0.000 0.198 128 K C 0.227 176.800 176.600 -0.045 0.000 1.022 128 K CA 0.503 56.777 56.287 -0.021 0.000 1.128 128 K CB 0.439 32.938 32.500 -0.003 0.000 0.853 128 K HN 0.279 nan 8.250 nan 0.000 0.523 129 S N -0.186 115.478 115.700 -0.060 0.000 2.595 129 S HA 0.388 4.861 4.470 0.005 0.000 0.281 129 S C -0.828 173.641 174.600 -0.218 0.000 1.117 129 S CA -0.801 57.264 58.200 -0.225 0.000 0.873 129 S CB 1.887 64.790 63.200 -0.495 0.000 1.108 129 S HN 0.132 nan 8.310 nan 0.000 0.477 130 c N 2.362 120.824 118.600 -0.229 0.000 2.341 130 c HA 0.688 5.261 4.570 0.005 0.000 0.338 130 c C -0.896 173.237 174.090 0.072 0.000 1.257 130 c CA -0.682 55.663 56.329 0.026 0.000 1.883 130 c CB -0.907 41.609 42.510 0.009 0.000 2.334 130 c HN 0.802 nan 8.230 nan 0.000 0.524 131 Y N 1.891 122.474 120.300 0.471 0.000 2.446 131 Y HA 0.653 5.206 4.550 0.005 0.000 0.345 131 Y C -0.174 175.682 175.900 -0.074 0.000 0.984 131 Y CA -0.938 57.298 58.100 0.226 0.000 1.058 131 Y CB 1.220 39.835 38.460 0.259 0.000 1.220 131 Y HN 0.478 nan 8.280 nan 0.000 0.455 132 L N 3.913 124.786 121.223 -0.584 0.000 2.316 132 L HA 0.561 4.904 4.340 0.005 0.000 0.280 132 L C -1.725 174.834 176.870 -0.517 0.000 1.006 132 L CA -0.536 53.774 54.840 -0.884 0.000 0.836 132 L CB 0.121 41.108 42.059 -1.786 0.000 1.221 132 L HN 0.452 nan 8.230 nan 0.000 0.418 133 F N 3.426 123.219 119.950 -0.262 0.000 2.413 133 F HA 0.315 4.845 4.527 0.005 0.000 0.359 133 F C 0.954 176.614 175.800 -0.233 0.000 1.122 133 F CA 0.085 57.918 58.000 -0.278 0.000 1.160 133 F CB 1.305 40.145 39.000 -0.267 0.000 1.146 133 F HN 0.503 nan 8.300 nan 0.000 0.514 134 S N 5.258 120.855 115.700 -0.172 0.000 2.434 134 S HA 0.358 4.831 4.470 0.005 0.000 0.318 134 S C -0.205 174.172 174.600 -0.373 0.000 1.062 134 S CA -0.594 57.519 58.200 -0.145 0.000 1.116 134 S CB -0.372 62.786 63.200 -0.070 0.000 0.977 134 S HN 0.450 nan 8.310 nan 0.000 0.480 135 F N 3.937 123.669 119.950 -0.364 0.000 2.669 135 F HA 0.339 4.868 4.527 0.004 0.000 0.353 135 F C 1.066 176.160 175.800 -1.177 0.000 1.192 135 F CA -0.197 57.245 58.000 -0.931 0.000 1.317 135 F CB 0.177 38.901 39.000 -0.460 0.000 1.652 135 F HN 0.435 nan 8.300 nan 0.000 0.608 136 S N 0.180 115.300 115.700 -0.966 0.000 2.546 136 S HA 0.699 5.172 4.470 0.005 0.000 0.272 136 S C -0.168 174.363 174.600 -0.115 0.000 1.140 136 S CA -0.691 57.247 58.200 -0.436 0.000 0.920 136 S CB 1.138 64.189 63.200 -0.247 0.000 1.083 136 S HN 0.442 nan 8.310 nan 0.000 0.476 137 G N 3.001 111.874 108.800 0.121 0.000 2.403 137 G HA2 0.493 4.456 3.960 0.005 0.000 0.259 137 G HA3 0.493 4.456 3.960 0.005 0.000 0.259 137 G C -0.494 174.479 174.900 0.121 0.000 1.244 137 G CA -0.139 45.083 45.100 0.204 0.000 0.849 137 G HN 0.655 nan 8.290 nan 0.000 0.532 138 N N -0.829 117.987 118.700 0.192 0.000 2.823 138 N HA 0.346 5.089 4.740 0.005 0.000 0.251 138 N C 0.148 175.852 175.510 0.324 0.000 1.392 138 N CA -0.333 52.827 53.050 0.183 0.000 0.864 138 N CB 1.875 40.418 38.487 0.095 0.000 1.481 138 N HN 0.618 nan 8.380 nan 0.000 0.508 139 S N -0.169 115.660 115.700 0.215 0.000 2.587 139 S HA 0.041 4.514 4.470 0.005 0.000 0.260 139 S C 1.267 175.760 174.600 -0.178 0.000 1.353 139 S CA -0.257 58.042 58.200 0.166 0.000 0.995 139 S CB 0.515 63.799 63.200 0.140 0.000 0.912 139 S HN 0.754 nan 8.310 nan 0.000 0.568 140 W N 0.956 121.626 121.300 -1.050 0.000 2.338 140 W HA -0.167 4.497 4.660 0.006 0.000 0.304 140 W C 1.565 177.707 176.519 -0.629 0.000 1.212 140 W CA 1.495 57.940 57.345 -1.500 0.000 1.264 140 W CB -0.587 27.770 29.460 -1.839 0.000 1.142 140 W HN 0.842 nan 8.180 nan 0.000 0.512 141 Y N -0.212 120.053 120.300 -0.059 0.000 2.181 141 Y HA -0.054 4.499 4.550 0.005 0.000 0.288 141 Y C 2.681 178.493 175.900 -0.147 0.000 1.146 141 Y CA 1.599 59.670 58.100 -0.047 0.000 1.164 141 Y CB -1.501 37.003 38.460 0.074 0.000 0.982 141 Y HN 0.024 nan 8.280 nan 0.000 0.515 142 G N -1.218 107.619 108.800 0.061 0.000 2.408 142 G HA2 -0.189 3.774 3.960 0.005 0.000 0.217 142 G HA3 -0.189 3.774 3.960 0.005 0.000 0.217 142 G C 1.876 176.770 174.900 -0.010 0.000 1.150 142 G CA 1.047 46.169 45.100 0.037 0.000 0.776 142 G HN 0.363 nan 8.290 nan 0.000 0.542 143 S N 0.157 115.800 115.700 -0.095 0.000 2.356 143 S HA -0.105 4.368 4.470 0.005 0.000 0.223 143 S C 2.153 176.655 174.600 -0.163 0.000 1.032 143 S CA 1.528 59.677 58.200 -0.085 0.000 1.005 143 S CB -0.219 62.920 63.200 -0.103 0.000 0.867 143 S HN 0.515 nan 8.310 nan 0.000 0.449 144 K N 1.098 121.250 120.400 -0.414 0.000 2.032 144 K HA -0.090 4.233 4.320 0.005 0.000 0.209 144 K C 2.318 178.845 176.600 -0.122 0.000 1.048 144 K CA 1.125 57.183 56.287 -0.382 0.000 0.927 144 K CB -0.096 32.024 32.500 -0.635 0.000 0.712 144 K HN 0.195 nan 8.250 nan 0.000 0.441 145 R N -0.805 119.664 120.500 -0.051 0.000 2.096 145 R HA -0.176 4.167 4.340 0.005 0.000 0.235 145 R C 2.434 178.771 176.300 0.062 0.000 1.127 145 R CA 1.788 57.901 56.100 0.022 0.000 0.968 145 R CB -0.488 29.838 30.300 0.044 0.000 0.861 145 R HN 0.434 nan 8.270 nan 0.000 0.440 146 H N 0.036 119.090 119.070 -0.026 0.000 2.357 146 H HA -0.067 4.492 4.556 0.004 0.000 0.301 146 H C 1.939 177.276 175.328 0.016 0.000 1.082 146 H CA 1.695 57.742 56.048 -0.003 0.000 1.342 146 H CB -0.266 29.489 29.762 -0.012 0.000 1.389 146 H HN 0.130 nan 8.280 nan 0.000 0.511 147 c N -0.188 118.357 118.600 -0.092 0.000 2.429 147 c HA -0.098 4.475 4.570 0.005 0.000 0.277 147 c C 3.029 177.093 174.090 -0.043 0.000 1.262 147 c CA 1.368 57.632 56.329 -0.108 0.000 1.733 147 c CB -0.959 41.531 42.510 -0.034 0.000 2.010 147 c HN 0.640 nan 8.230 nan 0.000 0.483 148 S N 0.236 115.930 115.700 -0.010 0.000 2.382 148 S HA -0.209 4.264 4.470 0.005 0.000 0.228 148 S C 1.831 176.433 174.600 0.003 0.000 1.027 148 S CA 1.205 59.415 58.200 0.016 0.000 0.991 148 S CB -0.398 62.822 63.200 0.032 0.000 0.823 148 S HN 0.690 nan 8.310 nan 0.000 0.469 149 Q N 0.403 120.198 119.800 -0.008 0.000 2.197 149 Q HA -0.047 4.296 4.340 0.005 0.000 0.207 149 Q C 1.271 177.262 176.000 -0.016 0.000 0.984 149 Q CA 0.973 56.774 55.803 -0.002 0.000 0.869 149 Q CB -0.313 28.436 28.738 0.018 0.000 0.906 149 Q HN 0.506 nan 8.270 nan 0.000 0.426 150 L N -0.788 120.412 121.223 -0.038 0.000 2.629 150 L HA 0.248 4.591 4.340 0.005 0.000 0.230 150 L C 0.921 177.774 176.870 -0.028 0.000 1.151 150 L CA 0.099 54.940 54.840 0.001 0.000 0.924 150 L CB -0.105 42.018 42.059 0.107 0.000 1.137 150 L HN 0.287 nan 8.230 nan 0.000 0.457 151 G N 0.642 109.427 108.800 -0.025 0.000 2.198 151 G HA2 -0.236 3.727 3.960 0.005 0.000 0.260 151 G HA3 -0.236 3.727 3.960 0.005 0.000 0.260 151 G C 0.257 175.135 174.900 -0.036 0.000 1.025 151 G CA 0.397 45.476 45.100 -0.035 0.000 0.769 151 G HN 0.575 nan 8.290 nan 0.000 0.507 152 A N -0.706 122.115 122.820 0.001 0.000 2.793 152 A HA 1.075 5.398 4.320 0.005 0.000 0.236 152 A C -0.169 177.448 177.584 0.055 0.000 1.242 152 A CA 0.257 52.288 52.037 -0.010 0.000 0.885 152 A CB 1.009 20.067 19.000 0.096 0.000 1.436 152 A HN 1.861 nan 8.150 nan 0.000 0.483 153 H N -2.635 116.478 119.070 0.072 0.000 2.990 153 H HA 0.686 5.245 4.556 0.005 0.000 0.343 153 H C -1.171 174.194 175.328 0.063 0.000 1.270 153 H CA -1.017 55.067 56.048 0.060 0.000 1.118 153 H CB 0.172 29.983 29.762 0.081 0.000 1.861 153 H HN 0.500 nan 8.280 nan 0.000 0.544 154 L N 1.506 122.866 121.223 0.228 0.000 2.485 154 L HA 0.018 4.361 4.340 0.005 0.000 0.275 154 L C 0.221 177.322 176.870 0.386 0.000 1.207 154 L CA -0.614 54.345 54.840 0.199 0.000 0.855 154 L CB 0.171 42.303 42.059 0.123 0.000 1.114 154 L HN 0.557 nan 8.230 nan 0.000 0.485 155 L N 4.505 125.885 121.223 0.262 0.000 2.653 155 L HA -0.112 4.230 4.340 0.005 0.000 0.288 155 L C 0.176 177.260 176.870 0.357 0.000 1.243 155 L CA 1.067 56.079 54.840 0.288 0.000 0.906 155 L CB -0.099 42.081 42.059 0.202 0.000 1.154 155 L HN 0.536 nan 8.230 nan 0.000 0.498 156 K N 6.223 126.734 120.400 0.184 0.000 2.274 156 K HA 0.492 4.815 4.320 0.005 0.000 0.262 156 K C -1.075 175.334 176.600 -0.317 0.000 0.961 156 K CA -0.616 55.428 56.287 -0.405 0.000 0.833 156 K CB 0.797 32.995 32.500 -0.502 0.000 1.102 156 K HN 0.698 nan 8.250 nan 0.000 0.436 157 I N 4.846 125.145 120.570 -0.453 0.000 2.306 157 I HA 0.102 4.275 4.170 0.005 0.000 0.288 157 I C -0.240 175.899 176.117 0.037 0.000 1.036 157 I CA -0.466 60.904 61.300 0.116 0.000 1.221 157 I CB 1.420 39.790 38.000 0.616 0.000 1.385 157 I HN 0.736 nan 8.210 nan 0.000 0.472 158 D N 3.896 124.311 120.400 0.024 0.000 2.271 158 D HA -0.011 4.632 4.640 0.005 0.000 0.206 158 D C -0.077 176.273 176.300 0.084 0.000 0.967 158 D CA 0.920 54.925 54.000 0.009 0.000 0.867 158 D CB 0.217 41.012 40.800 -0.008 0.000 0.960 158 D HN 0.690 nan 8.370 nan 0.000 0.509 159 N N -2.585 116.202 118.700 0.145 0.000 3.227 159 N HA 0.073 4.816 4.740 0.005 0.000 0.241 159 N C 0.271 175.902 175.510 0.202 0.000 1.480 159 N CA -0.235 52.892 53.050 0.129 0.000 0.886 159 N CB 0.723 39.264 38.487 0.090 0.000 1.406 159 N HN -0.207 nan 8.380 nan 0.000 0.514 160 S N -0.667 115.131 115.700 0.165 0.000 2.402 160 S HA -0.132 4.340 4.470 0.005 0.000 0.229 160 S C 1.480 176.239 174.600 0.267 0.000 1.021 160 S CA 1.087 59.421 58.200 0.224 0.000 0.974 160 S CB -0.374 62.906 63.200 0.134 0.000 0.800 160 S HN 0.608 nan 8.310 nan 0.000 0.484 161 K N 1.254 121.774 120.400 0.200 0.000 2.044 161 K HA -0.157 4.166 4.320 0.005 0.000 0.210 161 K C 2.299 179.048 176.600 0.249 0.000 1.049 161 K CA 1.887 58.295 56.287 0.203 0.000 0.927 161 K CB -0.207 32.392 32.500 0.165 0.000 0.713 161 K HN 0.543 nan 8.250 nan 0.000 0.443 162 E N -0.644 119.714 120.200 0.262 0.000 2.110 162 E HA -0.195 4.158 4.350 0.005 0.000 0.193 162 E C 1.792 178.552 176.600 0.268 0.000 0.988 162 E CA 1.124 57.695 56.400 0.286 0.000 0.804 162 E CB -0.138 29.732 29.700 0.282 0.000 0.745 162 E HN 0.276 nan 8.360 nan 0.000 0.458 163 F N 2.141 122.194 119.950 0.172 0.000 2.102 163 F HA -0.186 4.344 4.527 0.005 0.000 0.298 163 F C 2.006 177.850 175.800 0.073 0.000 1.105 163 F CA 1.585 59.675 58.000 0.150 0.000 1.239 163 F CB -0.002 39.121 39.000 0.204 0.000 0.991 163 F HN -0.065 nan 8.300 nan 0.000 0.474 164 E N -0.562 119.725 120.200 0.146 0.000 2.085 164 E HA -0.275 4.078 4.350 0.005 0.000 0.194 164 E C 2.132 178.656 176.600 -0.126 0.000 0.994 164 E CA 1.621 58.030 56.400 0.015 0.000 0.801 164 E CB -0.575 29.198 29.700 0.121 0.000 0.743 164 E HN 0.519 nan 8.360 nan 0.000 0.453 165 F N 1.782 121.587 119.950 -0.242 0.000 2.075 165 F HA -0.221 4.309 4.527 0.004 0.000 0.297 165 F C 2.024 177.589 175.800 -0.390 0.000 1.113 165 F CA 1.194 58.932 58.000 -0.437 0.000 1.218 165 F CB -0.214 38.322 39.000 -0.773 0.000 0.984 165 F HN -0.090 nan 8.300 nan 0.000 0.472 166 I N 0.834 121.053 120.570 -0.585 0.000 2.163 166 I HA -0.257 3.916 4.170 0.005 0.000 0.243 166 I C 2.520 178.263 176.117 -0.624 0.000 1.085 166 I CA 1.642 62.553 61.300 -0.650 0.000 1.347 166 I CB -1.492 36.282 38.000 -0.377 0.000 1.044 166 I HN 0.319 nan 8.210 nan 0.000 0.408 167 E N 1.335 121.123 120.200 -0.686 0.000 2.153 167 E HA -0.187 4.166 4.350 0.005 0.000 0.194 167 E C 2.241 178.596 176.600 -0.409 0.000 0.988 167 E CA 1.594 57.635 56.400 -0.598 0.000 0.811 167 E CB 0.118 29.371 29.700 -0.745 0.000 0.746 167 E HN 0.563 nan 8.360 nan 0.000 0.466 168 S N 0.156 115.610 115.700 -0.409 0.000 2.399 168 S HA -0.165 4.308 4.470 0.005 0.000 0.231 168 S C 1.825 176.208 174.600 -0.362 0.000 1.022 168 S CA 0.885 58.894 58.200 -0.319 0.000 0.983 168 S CB -0.110 62.927 63.200 -0.272 0.000 0.803 168 S HN 0.167 nan 8.310 nan 0.000 0.480 169 Q N 1.326 120.817 119.800 -0.514 0.000 2.089 169 Q HA 0.010 4.353 4.340 0.005 0.000 0.195 169 Q C 2.725 178.559 176.000 -0.278 0.000 0.963 169 Q CA 1.958 57.454 55.803 -0.512 0.000 0.834 169 Q CB -1.399 26.738 28.738 -1.001 0.000 0.906 169 Q HN 0.894 nan 8.270 nan 0.000 0.452 170 T N -1.351 113.019 114.554 -0.306 0.000 2.867 170 T HA -0.016 4.337 4.350 0.005 0.000 0.268 170 T C 2.071 176.725 174.700 -0.076 0.000 1.057 170 T CA 1.448 63.453 62.100 -0.159 0.000 1.136 170 T CB -0.232 68.527 68.868 -0.182 0.000 0.874 170 T HN -0.001 nan 8.240 nan 0.000 0.466 171 S N 1.812 117.413 115.700 -0.164 0.000 2.481 171 S HA -0.001 4.472 4.470 0.005 0.000 0.231 171 S C 2.188 176.697 174.600 -0.151 0.000 0.996 171 S CA 0.942 59.051 58.200 -0.152 0.000 0.942 171 S CB -0.375 62.734 63.200 -0.151 0.000 0.768 171 S HN 0.860 nan 8.310 nan 0.000 0.520 172 S N 0.013 115.594 115.700 -0.199 0.000 2.575 172 S HA 0.125 4.598 4.470 0.005 0.000 0.215 172 S C 0.263 174.553 174.600 -0.517 0.000 0.966 172 S CA -0.085 57.914 58.200 -0.334 0.000 0.911 172 S CB -0.249 62.706 63.200 -0.408 0.000 0.780 172 S HN 0.579 nan 8.310 nan 0.000 0.514 173 H N 0.364 119.447 119.070 0.021 0.000 2.591 173 H HA 0.446 5.005 4.556 0.005 0.000 0.241 173 H C 1.025 176.440 175.328 0.145 0.000 1.292 173 H CA -0.520 55.628 56.048 0.165 0.000 1.022 173 H CB 0.300 30.317 29.762 0.425 0.000 1.875 173 H HN 0.151 nan 8.280 nan 0.000 0.570 174 R N 0.953 121.500 120.500 0.078 0.000 2.237 174 R HA -0.047 4.296 4.340 0.005 0.000 0.219 174 R C 1.844 178.239 176.300 0.159 0.000 1.080 174 R CA 0.832 56.942 56.100 0.017 0.000 0.995 174 R CB 0.005 30.264 30.300 -0.068 0.000 0.875 174 R HN 0.521 nan 8.270 nan 0.000 0.462 175 I N -1.315 119.312 120.570 0.096 0.000 2.916 175 I HA -0.067 4.105 4.170 0.005 0.000 0.267 175 I C -0.560 175.488 176.117 -0.115 0.000 1.263 175 I CA 1.045 62.355 61.300 0.017 0.000 1.471 175 I CB -0.783 37.222 38.000 0.009 0.000 1.089 175 I HN 0.008 nan 8.210 nan 0.000 0.468 176 N N 1.107 119.733 118.700 -0.123 0.000 2.362 176 N HA 0.732 5.475 4.740 0.005 0.000 0.299 176 N C -0.886 174.283 175.510 -0.567 0.000 1.170 176 N CA -0.585 52.143 53.050 -0.537 0.000 0.825 176 N CB 1.891 39.964 38.487 -0.690 0.000 1.299 176 N HN 0.244 nan 8.380 nan 0.000 0.502 177 A N 0.701 122.899 122.820 -1.036 0.000 2.356 177 A HA 0.797 5.120 4.320 0.005 0.000 0.323 177 A C -1.545 175.304 177.584 -1.225 0.000 1.119 177 A CA -0.549 50.834 52.037 -1.089 0.000 0.790 177 A CB 0.458 18.263 19.000 -1.992 0.000 1.273 177 A HN 0.600 nan 8.150 nan 0.000 0.452 178 F N 0.275 119.931 119.950 -0.490 0.000 2.499 178 F HA 0.380 4.909 4.527 0.005 0.000 0.333 178 F C -0.444 175.351 175.800 -0.007 0.000 1.138 178 F CA -0.273 57.585 58.000 -0.236 0.000 0.945 178 F CB 1.231 40.144 39.000 -0.145 0.000 1.181 178 F HN 0.661 nan 8.300 nan 0.000 0.435 179 W N 5.596 127.056 121.300 0.267 0.000 2.257 179 W HA 0.376 5.039 4.660 0.004 0.000 0.337 179 W C 0.459 177.144 176.519 0.276 0.000 1.321 179 W CA -0.470 57.089 57.345 0.356 0.000 1.267 179 W CB 0.384 30.011 29.460 0.277 0.000 1.187 179 W HN 0.365 nan 8.180 nan 0.000 0.565 180 I N -0.337 120.620 120.570 0.645 0.000 3.264 180 I HA 0.759 4.932 4.170 0.005 0.000 0.309 180 I C 1.114 177.595 176.117 0.606 0.000 1.099 180 I CA -1.236 60.363 61.300 0.499 0.000 0.989 180 I CB 1.479 39.742 38.000 0.439 0.000 1.250 180 I HN 0.508 nan 8.210 nan 0.000 0.478 181 G N 1.647 110.833 108.800 0.643 0.000 3.155 181 G HA2 0.208 4.171 3.960 0.005 0.000 0.213 181 G HA3 0.208 4.171 3.960 0.005 0.000 0.213 181 G C -0.055 175.212 174.900 0.612 0.000 1.196 181 G CA 0.080 45.588 45.100 0.680 0.000 0.846 181 G HN 0.341 nan 8.290 nan 0.000 0.516 182 L N 2.059 123.436 121.223 0.257 0.000 2.289 182 L HA 0.683 5.026 4.340 0.005 0.000 0.285 182 L C 0.139 176.783 176.870 -0.375 0.000 1.049 182 L CA -0.367 54.264 54.840 -0.350 0.000 0.804 182 L CB 1.656 43.211 42.059 -0.841 0.000 1.195 182 L HN 0.144 nan 8.230 nan 0.000 0.428 183 S N 4.429 119.832 115.700 -0.495 0.000 2.672 183 S HA 0.869 5.342 4.470 0.005 0.000 0.271 183 S C -1.098 173.147 174.600 -0.593 0.000 1.171 183 S CA -1.086 56.795 58.200 -0.532 0.000 0.817 183 S CB 1.822 64.387 63.200 -1.058 0.000 1.150 183 S HN 0.805 nan 8.310 nan 0.000 0.478 184 R N -0.129 120.088 120.500 -0.471 0.000 2.740 184 R HA 0.555 4.898 4.340 0.005 0.000 0.273 184 R C -0.459 175.736 176.300 -0.174 0.000 0.998 184 R CA -0.825 55.033 56.100 -0.403 0.000 0.900 184 R CB 0.690 30.589 30.300 -0.668 0.000 1.223 184 R HN 0.663 nan 8.270 nan 0.000 0.466 185 N N 0.155 118.903 118.700 0.081 0.000 2.188 185 N HA -0.176 4.567 4.740 0.005 0.000 0.184 185 N C -0.250 175.245 175.510 -0.024 0.000 1.018 185 N CA 1.477 54.575 53.050 0.079 0.000 0.858 185 N CB 0.109 38.663 38.487 0.111 0.000 0.989 185 N HN 0.653 nan 8.380 nan 0.000 0.426 186 Q N -1.909 117.839 119.800 -0.087 0.000 2.534 186 Q HA 0.415 4.758 4.340 0.005 0.000 0.290 186 Q C -0.397 175.495 176.000 -0.180 0.000 0.991 186 Q CA -0.727 55.014 55.803 -0.105 0.000 0.783 186 Q CB 1.312 30.009 28.738 -0.069 0.000 1.470 186 Q HN -0.229 nan 8.270 nan 0.000 0.406 187 S N 0.645 116.253 115.700 -0.153 0.000 2.392 187 S HA -0.174 4.299 4.470 0.005 0.000 0.232 187 S C 0.929 175.396 174.600 -0.221 0.000 1.041 187 S CA 2.063 60.154 58.200 -0.182 0.000 1.026 187 S CB -0.138 62.998 63.200 -0.107 0.000 0.845 187 S HN 0.701 nan 8.310 nan 0.000 0.465 188 E N 0.805 120.902 120.200 -0.171 0.000 2.437 188 E HA 0.286 4.639 4.350 0.005 0.000 0.195 188 E C 0.503 177.002 176.600 -0.169 0.000 1.029 188 E CA -0.167 56.139 56.400 -0.157 0.000 0.948 188 E CB -0.059 29.580 29.700 -0.102 0.000 1.082 188 E HN 0.325 nan 8.360 nan 0.000 0.456 189 G N 2.341 111.007 108.800 -0.223 0.000 2.471 189 G HA2 0.521 4.484 3.960 0.005 0.000 0.332 189 G HA3 0.521 4.484 3.960 0.005 0.000 0.332 189 G C -2.592 172.126 174.900 -0.304 0.000 1.176 189 G CA -1.449 43.535 45.100 -0.194 0.000 0.949 189 G HN -0.040 nan 8.290 nan 0.000 0.488 190 P HA 0.161 nan 4.420 nan 0.000 0.274 190 P C -0.703 176.492 177.300 -0.176 0.000 1.231 190 P CA -0.486 62.499 63.100 -0.192 0.000 0.790 190 P CB 0.970 32.649 31.700 -0.034 0.000 0.951 191 W N 2.442 123.687 121.300 -0.091 0.000 2.158 191 W HA 0.325 4.987 4.660 0.004 0.000 0.339 191 W C 0.340 176.812 176.519 -0.077 0.000 1.294 191 W CA -0.113 57.074 57.345 -0.264 0.000 1.231 191 W CB 0.083 29.224 29.460 -0.531 0.000 1.143 191 W HN 0.272 nan 8.180 nan 0.000 0.571 192 F N -0.080 119.898 119.950 0.046 0.000 2.619 192 F HA 0.627 5.157 4.527 0.004 0.000 0.308 192 F C -1.086 174.720 175.800 0.010 0.000 1.097 192 F CA -2.537 55.481 58.000 0.030 0.000 0.953 192 F CB 0.501 39.554 39.000 0.090 0.000 1.287 192 F HN 0.299 nan 8.300 nan 0.000 0.446 193 W N 1.878 123.435 121.300 0.428 0.000 2.141 193 W HA 0.405 5.068 4.660 0.004 0.000 0.354 193 W C 1.671 178.424 176.519 0.391 0.000 1.297 193 W CA -0.348 57.194 57.345 0.330 0.000 1.380 193 W CB 0.680 30.314 29.460 0.289 0.000 1.168 193 W HN 0.807 nan 8.180 nan 0.000 0.639 194 E N 0.554 121.112 120.200 0.597 0.000 2.268 194 E HA -0.233 4.119 4.350 0.005 0.000 0.195 194 E C 1.366 178.157 176.600 0.317 0.000 0.995 194 E CA 1.369 58.038 56.400 0.448 0.000 0.836 194 E CB -0.024 29.891 29.700 0.358 0.000 0.763 194 E HN 0.515 nan 8.360 nan 0.000 0.491 195 D N -1.128 119.419 120.400 0.244 0.000 2.363 195 D HA -0.014 4.629 4.640 0.005 0.000 0.226 195 D C 1.242 177.661 176.300 0.198 0.000 1.020 195 D CA 0.898 54.990 54.000 0.154 0.000 0.892 195 D CB 0.132 40.961 40.800 0.049 0.000 0.900 195 D HN 0.281 nan 8.370 nan 0.000 0.531 196 G N -0.460 108.522 108.800 0.304 0.000 2.175 196 G HA2 -0.263 3.700 3.960 0.005 0.000 0.244 196 G HA3 -0.263 3.700 3.960 0.005 0.000 0.244 196 G C 0.275 175.319 174.900 0.239 0.000 0.982 196 G CA 0.273 45.498 45.100 0.209 0.000 0.641 196 G HN 0.614 nan 8.290 nan 0.000 0.527 197 S N 0.467 116.377 115.700 0.350 0.000 2.565 197 S HA 0.698 5.171 4.470 0.005 0.000 0.276 197 S C 1.064 175.950 174.600 0.476 0.000 1.326 197 S CA 0.775 59.199 58.200 0.373 0.000 1.045 197 S CB 0.720 64.138 63.200 0.364 0.000 0.918 197 S HN 1.770 nan 8.310 nan 0.000 0.505 198 A N 3.623 126.673 122.820 0.382 0.000 2.406 198 A HA 0.443 4.766 4.320 0.005 0.000 0.243 198 A C -0.305 177.450 177.584 0.285 0.000 1.082 198 A CA -0.278 51.910 52.037 0.251 0.000 0.786 198 A CB -0.074 18.979 19.000 0.088 0.000 1.029 198 A HN 0.829 nan 8.150 nan 0.000 0.495 199 F N 1.089 120.965 119.950 -0.124 0.000 2.404 199 F HA 0.643 5.173 4.527 0.005 0.000 0.345 199 F C -1.152 174.377 175.800 -0.452 0.000 1.110 199 F CA -1.013 56.908 58.000 -0.132 0.000 1.130 199 F CB 0.509 39.398 39.000 -0.185 0.000 1.129 199 F HN 0.355 nan 8.300 nan 0.000 0.500 200 F N 6.538 126.025 119.950 -0.773 0.000 2.529 200 F HA 0.395 4.925 4.527 0.005 0.000 0.320 200 F C -1.985 173.067 175.800 -1.248 0.000 1.118 200 F CA -2.243 55.295 58.000 -0.769 0.000 0.915 200 F CB 1.623 40.442 39.000 -0.302 0.000 1.161 200 F HN 0.310 nan 8.300 nan 0.000 0.445 201 P HA 0.078 nan 4.420 nan 0.000 0.225 201 P C -0.224 176.901 177.300 -0.292 0.000 1.768 201 P CA 0.033 62.808 63.100 -0.542 0.000 0.943 201 P CB -0.357 31.234 31.700 -0.183 0.000 1.936 202 N N -0.484 118.047 118.700 -0.281 0.000 2.373 202 N HA -0.081 4.662 4.740 0.005 0.000 0.181 202 N C 1.119 176.553 175.510 -0.127 0.000 1.082 202 N CA 0.614 53.578 53.050 -0.144 0.000 0.885 202 N CB -0.454 37.979 38.487 -0.090 0.000 0.977 202 N HN 0.171 nan 8.380 nan 0.000 0.462 203 S N -1.666 113.914 115.700 -0.199 0.000 2.663 203 S HA 0.349 4.822 4.470 0.005 0.000 0.247 203 S C 0.058 174.484 174.600 -0.291 0.000 1.074 203 S CA -0.549 57.555 58.200 -0.160 0.000 0.955 203 S CB -0.167 63.085 63.200 0.087 0.000 0.901 203 S HN 0.311 nan 8.310 nan 0.000 0.505 204 F N 0.628 120.483 119.950 -0.159 0.000 2.713 204 F HA 0.760 5.290 4.527 0.005 0.000 0.311 204 F C -1.522 174.313 175.800 0.059 0.000 1.141 204 F CA -1.276 56.622 58.000 -0.169 0.000 0.939 204 F CB 0.841 39.712 39.000 -0.215 0.000 1.325 204 F HN -0.086 nan 8.300 nan 0.000 0.453 205 Q N 1.294 121.236 119.800 0.237 0.000 2.245 205 Q HA 0.676 5.019 4.340 0.005 0.000 0.256 205 Q C -1.105 175.040 176.000 0.243 0.000 0.942 205 Q CA -1.382 54.549 55.803 0.214 0.000 0.896 205 Q CB 2.643 31.443 28.738 0.104 0.000 1.272 205 Q HN 0.575 nan 8.270 nan 0.000 0.442 206 V N 2.850 122.828 119.914 0.105 0.000 2.455 206 V HA 0.169 4.292 4.120 0.005 0.000 0.273 206 V C 0.272 176.344 176.094 -0.038 0.000 1.045 206 V CA -0.293 61.946 62.300 -0.102 0.000 0.976 206 V CB 0.205 31.764 31.823 -0.440 0.000 0.993 206 V HN 0.613 nan 8.190 nan 0.000 0.475 207 R N 3.591 124.025 120.500 -0.110 0.000 2.390 207 R HA 0.270 4.613 4.340 0.005 0.000 0.291 207 R C -0.285 176.056 176.300 0.067 0.000 1.070 207 R CA -0.676 55.399 56.100 -0.041 0.000 1.014 207 R CB 0.486 30.685 30.300 -0.167 0.000 1.007 207 R HN 0.565 nan 8.270 nan 0.000 0.466 208 N N 1.618 120.367 118.700 0.082 0.000 2.405 208 N HA 0.051 4.794 4.740 0.005 0.000 0.260 208 N C 0.149 175.698 175.510 0.065 0.000 1.152 208 N CA 0.081 53.171 53.050 0.067 0.000 0.948 208 N CB 1.540 40.046 38.487 0.031 0.000 1.111 208 N HN 0.678 nan 8.380 nan 0.000 0.485 209 A N 1.892 124.742 122.820 0.050 0.000 2.345 209 A HA 0.080 4.403 4.320 0.005 0.000 0.225 209 A C 0.522 178.018 177.584 -0.147 0.000 1.243 209 A CA -0.337 51.703 52.037 0.005 0.000 0.875 209 A CB -0.181 18.825 19.000 0.011 0.000 0.929 209 A HN 0.458 nan 8.150 nan 0.000 0.502 210 V N -1.324 118.393 119.914 -0.330 0.000 2.450 210 V HA 0.201 4.324 4.120 0.005 0.000 0.281 210 V C -0.897 175.057 176.094 -0.234 0.000 1.019 210 V CA -1.020 60.940 62.300 -0.566 0.000 1.062 210 V CB 0.231 31.694 31.823 -0.599 0.000 0.979 210 V HN 0.289 nan 8.190 nan 0.000 0.477 211 P HA -0.075 nan 4.420 nan 0.000 0.216 211 P C 0.965 178.230 177.300 -0.058 0.000 1.153 211 P CA 1.229 64.288 63.100 -0.068 0.000 0.844 211 P CB 0.536 32.219 31.700 -0.029 0.000 0.787 212 Q N -2.112 117.651 119.800 -0.061 0.000 2.245 212 Q HA 0.177 4.519 4.340 0.005 0.000 0.172 212 Q C -0.191 175.777 176.000 -0.054 0.000 0.604 212 Q CA -0.117 55.659 55.803 -0.044 0.000 0.812 212 Q CB 1.101 29.824 28.738 -0.025 0.000 1.149 212 Q HN -0.137 nan 8.270 nan 0.000 0.467 213 E N 0.452 120.623 120.200 -0.048 0.000 2.311 213 E HA 0.383 4.736 4.350 0.005 0.000 0.281 213 E C -2.037 174.547 176.600 -0.028 0.000 0.905 213 E CA -0.069 56.304 56.400 -0.045 0.000 0.778 213 E CB 2.191 31.875 29.700 -0.028 0.000 1.240 213 E HN 0.184 nan 8.360 nan 0.000 0.410 214 S N 3.802 119.481 115.700 -0.034 0.000 2.536 214 S HA 0.468 4.941 4.470 0.005 0.000 0.271 214 S C -0.024 174.591 174.600 0.025 0.000 1.134 214 S CA -0.480 57.737 58.200 0.029 0.000 0.897 214 S CB 0.867 64.126 63.200 0.099 0.000 1.094 214 S HN 0.526 nan 8.310 nan 0.000 0.473 215 L N 4.381 125.626 121.223 0.036 0.000 2.640 215 L HA 0.401 4.744 4.340 0.005 0.000 0.230 215 L C 0.693 177.575 176.870 0.020 0.000 1.123 215 L CA 0.278 55.124 54.840 0.010 0.000 0.900 215 L CB 0.029 42.087 42.059 -0.003 0.000 1.146 215 L HN 0.609 nan 8.230 nan 0.000 0.484 216 L N -2.064 119.205 121.223 0.076 0.000 2.858 216 L HA 0.166 4.509 4.340 0.005 0.000 0.251 216 L C 0.188 177.052 176.870 -0.008 0.000 1.149 216 L CA -0.229 54.629 54.840 0.030 0.000 0.955 216 L CB 0.201 42.268 42.059 0.014 0.000 1.289 216 L HN 0.163 nan 8.230 nan 0.000 0.542 217 H N 1.343 120.380 119.070 -0.054 0.000 2.998 217 H HA 0.162 4.721 4.556 0.005 0.000 0.241 217 H C 0.409 175.730 175.328 -0.010 0.000 1.852 217 H CA 0.007 56.028 56.048 -0.045 0.000 1.419 217 H CB -0.322 29.421 29.762 -0.031 0.000 1.793 217 H HN 0.095 nan 8.280 nan 0.000 0.553 218 N N 0.520 119.198 118.700 -0.036 0.000 2.200 218 N HA 0.107 4.850 4.740 0.005 0.000 0.224 218 N C -0.706 174.697 175.510 -0.179 0.000 1.179 218 N CA 0.132 53.136 53.050 -0.078 0.000 0.877 218 N CB 0.762 39.145 38.487 -0.172 0.000 1.072 218 N HN 0.278 nan 8.380 nan 0.000 0.519 219 c N 0.036 118.475 118.600 -0.269 0.000 2.971 219 c HA 0.698 5.271 4.570 0.005 0.000 0.310 219 c C 0.017 173.986 174.090 -0.200 0.000 1.285 219 c CA -0.711 55.262 56.329 -0.593 0.000 1.593 219 c CB 2.397 44.212 42.510 -1.158 0.000 2.076 219 c HN -0.075 nan 8.230 nan 0.000 0.472 220 V N 1.708 121.563 119.914 -0.099 0.000 2.656 220 V HA 0.725 4.848 4.120 0.005 0.000 0.307 220 V C -1.013 175.309 176.094 0.379 0.000 1.051 220 V CA -0.213 62.046 62.300 -0.068 0.000 0.893 220 V CB 1.654 33.200 31.823 -0.463 0.000 0.999 220 V HN 0.992 nan 8.190 nan 0.000 0.426 221 W N 4.736 126.107 121.300 0.118 0.000 2.975 221 W HA 0.850 5.512 4.660 0.004 0.000 0.342 221 W C -1.507 175.029 176.519 0.028 0.000 1.168 221 W CA -2.132 55.245 57.345 0.054 0.000 1.141 221 W CB 1.104 30.378 29.460 -0.310 0.000 1.445 221 W HN 0.573 nan 8.180 nan 0.000 0.560 222 I N 2.929 123.752 120.570 0.422 0.000 2.377 222 I HA 0.363 4.536 4.170 0.005 0.000 0.293 222 I C -0.924 175.380 176.117 0.312 0.000 0.987 222 I CA -0.762 60.713 61.300 0.292 0.000 1.185 222 I CB 0.976 39.036 38.000 0.100 0.000 1.341 222 I HN 0.674 nan 8.210 nan 0.000 0.455 223 H N 7.052 126.285 119.070 0.272 0.000 2.800 223 H HA 0.412 4.971 4.556 0.005 0.000 0.322 223 H C 0.260 175.691 175.328 0.172 0.000 0.979 223 H CA 0.423 56.567 56.048 0.159 0.000 1.277 223 H CB 1.258 31.113 29.762 0.154 0.000 1.484 223 H HN 0.970 nan 8.280 nan 0.000 0.512 224 G N 3.440 112.028 108.800 -0.354 0.000 2.561 224 G HA2 -0.387 3.576 3.960 0.005 0.000 0.289 224 G HA3 -0.387 3.576 3.960 0.005 0.000 0.289 224 G C 0.871 175.702 174.900 -0.115 0.000 1.169 224 G CA 0.770 45.697 45.100 -0.289 0.000 0.980 224 G HN 0.976 nan 8.290 nan 0.000 0.550 225 S N 0.761 116.442 115.700 -0.032 0.000 2.557 225 S HA 0.472 4.945 4.470 0.005 0.000 0.223 225 S C 0.367 175.084 174.600 0.194 0.000 0.969 225 S CA 0.890 59.144 58.200 0.091 0.000 0.927 225 S CB 0.394 63.664 63.200 0.117 0.000 0.806 225 S HN 0.684 nan 8.310 nan 0.000 0.489 226 E N 0.763 121.021 120.200 0.096 0.000 2.277 226 E HA 0.596 4.949 4.350 0.005 0.000 0.266 226 E C -1.328 175.176 176.600 -0.160 0.000 0.901 226 E CA -0.859 55.510 56.400 -0.053 0.000 0.782 226 E CB 2.419 32.029 29.700 -0.151 0.000 1.228 226 E HN 0.060 nan 8.360 nan 0.000 0.424 227 V N 2.295 121.979 119.914 -0.385 0.000 2.540 227 V HA 0.412 4.535 4.120 0.005 0.000 0.302 227 V C -1.316 174.491 176.094 -0.479 0.000 1.035 227 V CA -0.727 61.369 62.300 -0.339 0.000 0.873 227 V CB 0.819 32.338 31.823 -0.507 0.000 0.992 227 V HN 0.544 nan 8.190 nan 0.000 0.428 228 Y N 3.037 123.283 120.300 -0.090 0.000 2.512 228 Y HA 0.501 5.054 4.550 0.005 0.000 0.348 228 Y C 0.328 176.008 175.900 -0.367 0.000 0.990 228 Y CA -1.243 56.740 58.100 -0.195 0.000 1.033 228 Y CB 1.741 40.084 38.460 -0.195 0.000 1.259 228 Y HN 0.726 nan 8.280 nan 0.000 0.461 229 N N 2.601 121.242 118.700 -0.100 0.000 2.518 229 N HA 0.317 5.060 4.740 0.005 0.000 0.283 229 N C -0.921 174.523 175.510 -0.110 0.000 1.119 229 N CA -0.414 52.574 53.050 -0.103 0.000 0.983 229 N CB 1.417 39.997 38.487 0.155 0.000 1.139 229 N HN 0.598 nan 8.380 nan 0.000 0.465 230 Q N 1.063 120.728 119.800 -0.227 0.000 2.501 230 Q HA 0.460 4.803 4.340 0.005 0.000 0.288 230 Q C -0.289 175.497 176.000 -0.356 0.000 1.051 230 Q CA -0.684 54.855 55.803 -0.440 0.000 0.788 230 Q CB 2.284 30.458 28.738 -0.940 0.000 1.469 230 Q HN 0.645 nan 8.270 nan 0.000 0.416 231 I N 0.987 121.251 120.570 -0.509 0.000 2.556 231 I HA -0.056 4.116 4.170 0.005 0.000 0.284 231 I C 1.320 177.375 176.117 -0.104 0.000 1.114 231 I CA -0.174 60.928 61.300 -0.329 0.000 1.418 231 I CB 0.625 38.441 38.000 -0.307 0.000 1.394 231 I HN 0.672 nan 8.210 nan 0.000 0.552 232 c N 3.812 122.277 118.600 -0.225 0.000 2.422 232 c HA -0.116 4.457 4.570 0.005 0.000 0.279 232 c C 2.317 176.213 174.090 -0.324 0.000 1.305 232 c CA 0.812 56.847 56.329 -0.490 0.000 1.757 232 c CB -1.445 40.591 42.510 -0.790 0.000 1.962 232 c HN 0.926 nan 8.230 nan 0.000 0.499 233 N N 0.713 119.399 118.700 -0.023 0.000 2.461 233 N HA -0.062 4.681 4.740 0.005 0.000 0.188 233 N C 0.111 175.729 175.510 0.180 0.000 1.134 233 N CA 0.446 53.568 53.050 0.120 0.000 0.878 233 N CB -0.898 37.695 38.487 0.176 0.000 0.972 233 N HN 0.361 nan 8.380 nan 0.000 0.456 234 T N 0.966 115.670 114.554 0.250 0.000 2.934 234 T HA -0.026 4.327 4.350 0.005 0.000 0.306 234 T C 0.228 175.222 174.700 0.489 0.000 1.042 234 T CA -0.016 62.293 62.100 0.349 0.000 1.145 234 T CB 0.656 69.773 68.868 0.414 0.000 0.982 234 T HN 0.229 nan 8.240 nan 0.000 0.544 235 S N 2.135 118.015 115.700 0.300 0.000 2.528 235 S HA 0.469 4.942 4.470 0.005 0.000 0.277 235 S C -0.026 174.652 174.600 0.130 0.000 1.297 235 S CA -0.399 57.955 58.200 0.256 0.000 1.052 235 S CB 0.300 63.572 63.200 0.119 0.000 0.917 235 S HN 0.734 nan 8.310 nan 0.000 0.492 236 S N 2.672 118.448 115.700 0.127 0.000 2.656 236 S HA 0.617 5.089 4.470 0.005 0.000 0.273 236 S C -1.567 172.988 174.600 -0.075 0.000 1.168 236 S CA -0.683 57.294 58.200 -0.372 0.000 0.817 236 S CB 0.295 62.854 63.200 -1.068 0.000 1.146 236 S HN 0.642 nan 8.310 nan 0.000 0.475 237 Y N 1.808 121.801 120.300 -0.513 0.000 2.220 237 Y HA 0.597 5.150 4.550 0.005 0.000 0.347 237 Y C 1.274 177.057 175.900 -0.195 0.000 1.311 237 Y CA -0.912 56.935 58.100 -0.420 0.000 1.593 237 Y CB 0.203 38.183 38.460 -0.799 0.000 1.419 237 Y HN 0.798 nan 8.280 nan 0.000 0.614 238 S N -0.637 115.154 115.700 0.152 0.000 2.625 238 S HA 0.795 5.268 4.470 0.005 0.000 0.271 238 S C -1.347 173.311 174.600 0.097 0.000 1.161 238 S CA -0.987 57.347 58.200 0.224 0.000 0.820 238 S CB 1.715 65.050 63.200 0.226 0.000 1.137 238 S HN 0.375 nan 8.310 nan 0.000 0.470 239 I N 0.855 121.418 120.570 -0.013 0.000 2.466 239 I HA 0.465 4.638 4.170 0.005 0.000 0.289 239 I C -0.672 175.343 176.117 -0.170 0.000 1.026 239 I CA -0.526 60.596 61.300 -0.296 0.000 1.078 239 I CB 1.656 39.319 38.000 -0.562 0.000 1.249 239 I HN 0.698 nan 8.210 nan 0.000 0.429 240 c N 4.065 122.508 118.600 -0.261 0.000 2.358 240 c HA 0.654 5.227 4.570 0.005 0.000 0.354 240 c C 0.130 174.127 174.090 -0.154 0.000 1.183 240 c CA -0.409 55.809 56.329 -0.186 0.000 2.150 240 c CB 1.239 43.616 42.510 -0.221 0.000 2.361 240 c HN 0.792 nan 8.230 nan 0.000 0.535 241 E N 1.215 121.308 120.200 -0.177 0.000 2.308 241 E HA 0.467 4.820 4.350 0.005 0.000 0.275 241 E C -1.522 174.815 176.600 -0.439 0.000 0.890 241 E CA -0.504 55.728 56.400 -0.280 0.000 0.754 241 E CB 1.417 30.933 29.700 -0.306 0.000 1.207 241 E HN 0.693 nan 8.360 nan 0.000 0.426 242 K N 3.159 123.419 120.400 -0.234 0.000 2.471 242 K HA 0.275 4.598 4.320 0.005 0.000 0.252 242 K C -1.253 175.232 176.600 -0.191 0.000 0.938 242 K CA -0.701 55.442 56.287 -0.240 0.000 0.796 242 K CB 1.508 33.806 32.500 -0.337 0.000 1.161 242 K HN 0.423 nan 8.250 nan 0.000 0.425 243 E N 2.798 122.947 120.200 -0.085 0.000 2.360 243 E HA 0.154 4.507 4.350 0.005 0.000 0.269 243 E C -0.086 176.461 176.600 -0.088 0.000 1.022 243 E CA -0.079 56.283 56.400 -0.064 0.000 0.887 243 E CB 0.623 30.326 29.700 0.004 0.000 0.990 243 E HN 0.405 nan 8.360 nan 0.000 0.426 244 L N 0.000 121.172 121.223 -0.086 0.000 2.949 244 L HA 0.000 4.343 4.340 0.005 0.000 0.249 244 L CA 0.000 54.793 54.840 -0.078 0.000 0.813 244 L CB 0.000 42.017 42.059 -0.069 0.000 0.961 244 L HN 0.000 nan 8.230 nan 0.000 0.502