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 1ja3_1_A DATA FIRST_RESID 140 DATA SEQUENCE VKYWFcYGTK cYYFIMNKTT WSGcKANcQH YSVPIVKIED EDELKFLQRH DATA SEQUENCE VIPEGYWIGL SYDKKKKEWA WIDNGPSKFD MKXXXXXXXS RGcVFLSKAR DATA SEQUENCE IEDTDcNIPY YcIcGKKLDK FP 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 140 V HA 0.000 nan 4.120 nan 0.000 0.244 140 V C 0.000 176.158 176.094 0.107 0.000 1.182 140 V CA 0.000 62.344 62.300 0.074 0.000 1.235 140 V CB 0.000 31.847 31.823 0.040 0.000 1.184 141 K N 5.778 126.282 120.400 0.174 0.000 2.814 141 K HA 0.424 4.744 4.320 0.001 0.000 0.205 141 K C -1.087 175.740 176.600 0.379 0.000 1.093 141 K CA -0.587 55.793 56.287 0.155 0.000 1.035 141 K CB 1.782 34.263 32.500 -0.031 0.000 1.220 141 K HN 0.709 nan 8.250 nan 0.000 0.576 142 Y N 0.185 120.676 120.300 0.317 0.000 2.453 142 Y HA 0.715 5.266 4.550 0.002 0.000 0.326 142 Y C -0.451 175.840 175.900 0.651 0.000 1.186 142 Y CA -1.065 57.273 58.100 0.397 0.000 1.200 142 Y CB 1.041 39.594 38.460 0.155 0.000 1.247 142 Y HN 0.368 nan 8.280 nan 0.000 0.482 143 W N 1.808 123.394 121.300 0.476 0.000 2.882 143 W HA 0.795 5.456 4.660 0.002 0.000 0.345 143 W C -2.723 174.141 176.519 0.574 0.000 1.125 143 W CA -1.831 55.715 57.345 0.335 0.000 1.167 143 W CB 0.938 30.333 29.460 -0.108 0.000 1.431 143 W HN 0.620 nan 8.180 nan 0.000 0.543 144 F N 0.319 120.499 119.950 0.384 0.000 2.685 144 F HA 0.608 5.135 4.527 -0.000 0.000 0.315 144 F C -0.976 175.054 175.800 0.383 0.000 1.126 144 F CA -1.530 56.590 58.000 0.201 0.000 0.950 144 F CB 1.867 40.936 39.000 0.114 0.000 1.360 144 F HN 0.446 nan 8.300 nan 0.000 0.469 145 c N 2.155 120.838 118.600 0.139 0.000 2.481 145 c HA 0.568 5.139 4.570 0.001 0.000 0.324 145 c C -1.669 172.469 174.090 0.081 0.000 1.170 145 c CA -1.010 55.426 56.329 0.178 0.000 1.361 145 c CB 0.578 43.105 42.510 0.029 0.000 1.977 145 c HN 0.564 nan 8.230 nan 0.000 0.459 146 Y N 2.523 122.795 120.300 -0.047 0.000 2.329 146 Y HA 0.639 5.188 4.550 -0.000 0.000 0.328 146 Y C 0.568 176.353 175.900 -0.192 0.000 0.992 146 Y CA 1.224 59.089 58.100 -0.392 0.000 1.151 146 Y CB 1.134 38.791 38.460 -1.340 0.000 1.150 146 Y HN 1.205 nan 8.280 nan 0.000 0.450 147 G N 3.260 111.704 108.800 -0.594 0.000 2.514 147 G HA2 -0.340 3.621 3.960 0.001 0.000 0.265 147 G HA3 -0.340 3.621 3.960 0.001 0.000 0.265 147 G C 0.721 175.487 174.900 -0.223 0.000 1.150 147 G CA 0.450 45.291 45.100 -0.432 0.000 0.959 147 G HN 1.236 nan 8.290 nan 0.000 0.556 148 T N -1.198 113.262 114.554 -0.157 0.000 3.086 148 T HA 0.484 4.834 4.350 0.001 0.000 0.250 148 T C 0.732 175.361 174.700 -0.118 0.000 1.074 148 T CA 1.199 63.227 62.100 -0.121 0.000 0.988 148 T CB 0.239 69.053 68.868 -0.091 0.000 0.988 148 T HN 0.564 nan 8.240 nan 0.000 0.530 149 K N 0.406 120.740 120.400 -0.109 0.000 2.207 149 K HA 0.642 4.962 4.320 0.001 0.000 0.255 149 K C -1.156 175.363 176.600 -0.135 0.000 0.941 149 K CA -0.767 55.412 56.287 -0.180 0.000 0.825 149 K CB 1.777 34.110 32.500 -0.278 0.000 1.119 149 K HN 0.134 nan 8.250 nan 0.000 0.430 150 c N 2.591 121.070 118.600 -0.202 0.000 2.411 150 c HA 0.581 5.152 4.570 0.001 0.000 0.330 150 c C -0.735 173.266 174.090 -0.149 0.000 1.224 150 c CA -0.784 55.551 56.329 0.010 0.000 1.770 150 c CB -0.122 42.401 42.510 0.021 0.000 2.297 150 c HN 0.691 nan 8.230 nan 0.000 0.507 151 Y N 0.087 120.498 120.300 0.184 0.000 2.686 151 Y HA 0.685 5.236 4.550 0.002 0.000 0.330 151 Y C -0.514 175.477 175.900 0.151 0.000 1.082 151 Y CA -1.082 57.089 58.100 0.118 0.000 1.158 151 Y CB 0.714 39.246 38.460 0.119 0.000 1.333 151 Y HN 0.506 nan 8.280 nan 0.000 0.519 152 Y N 0.303 120.681 120.300 0.130 0.000 2.401 152 Y HA 0.482 5.031 4.550 -0.001 0.000 0.330 152 Y C -1.839 173.960 175.900 -0.167 0.000 1.071 152 Y CA -1.951 56.216 58.100 0.110 0.000 1.049 152 Y CB 1.221 39.670 38.460 -0.018 0.000 1.239 152 Y HN 0.368 nan 8.280 nan 0.000 0.437 153 F N 5.385 125.284 119.950 -0.086 0.000 2.347 153 F HA 0.485 5.014 4.527 0.003 0.000 0.366 153 F C -0.542 175.181 175.800 -0.128 0.000 1.107 153 F CA -1.077 56.793 58.000 -0.217 0.000 1.058 153 F CB 0.544 39.187 39.000 -0.594 0.000 1.236 153 F HN 0.148 nan 8.300 nan 0.000 0.456 154 I N 4.794 125.399 120.570 0.059 0.000 2.395 154 I HA 0.231 4.401 4.170 0.001 0.000 0.289 154 I C 0.135 176.251 176.117 -0.001 0.000 1.023 154 I CA -0.364 60.932 61.300 -0.007 0.000 1.350 154 I CB 0.710 38.665 38.000 -0.075 0.000 1.409 154 I HN 0.333 nan 8.210 nan 0.000 0.507 155 M N 5.539 125.063 119.600 -0.126 0.000 3.307 155 M HA 0.311 4.791 4.480 0.001 0.000 0.222 155 M C -0.355 175.825 176.300 -0.200 0.000 1.243 155 M CA -0.281 54.711 55.300 -0.513 0.000 1.270 155 M CB -1.031 31.336 32.600 -0.388 0.000 1.187 155 M HN 0.522 nan 8.290 nan 0.000 0.598 156 N N 1.287 120.049 118.700 0.102 0.000 2.675 156 N HA 0.153 4.893 4.740 0.001 0.000 0.254 156 N C -0.919 174.829 175.510 0.396 0.000 1.224 156 N CA -0.177 53.015 53.050 0.237 0.000 0.777 156 N CB 1.054 39.626 38.487 0.141 0.000 1.256 156 N HN 0.192 nan 8.380 nan 0.000 0.531 157 K N 2.031 122.724 120.400 0.488 0.000 2.161 157 K HA 0.026 4.346 4.320 0.001 0.000 0.260 157 K C -0.288 176.412 176.600 0.166 0.000 1.158 157 K CA 0.724 57.100 56.287 0.149 0.000 1.172 157 K CB -0.407 32.026 32.500 -0.111 0.000 0.917 157 K HN 0.596 nan 8.250 nan 0.000 0.410 158 T N -1.412 113.292 114.554 0.250 0.000 2.858 158 T HA 0.250 4.600 4.350 0.001 0.000 0.285 158 T C 0.160 175.101 174.700 0.401 0.000 1.052 158 T CA -1.112 61.140 62.100 0.252 0.000 1.009 158 T CB 1.301 70.290 68.868 0.202 0.000 1.241 158 T HN 0.434 nan 8.240 nan 0.000 0.542 159 T N -0.896 113.836 114.554 0.298 0.000 2.930 159 T HA 0.045 4.396 4.350 0.001 0.000 0.306 159 T C 0.984 175.833 174.700 0.248 0.000 1.045 159 T CA -0.423 61.867 62.100 0.316 0.000 1.134 159 T CB 0.140 69.106 68.868 0.163 0.000 0.961 159 T HN 0.769 nan 8.240 nan 0.000 0.545 160 W N 3.305 124.430 121.300 -0.293 0.000 2.274 160 W HA -0.273 4.382 4.660 -0.008 0.000 0.314 160 W C 2.060 178.310 176.519 -0.450 0.000 1.254 160 W CA 2.124 58.757 57.345 -1.187 0.000 1.265 160 W CB -0.695 27.778 29.460 -1.645 0.000 1.141 160 W HN 0.728 nan 8.180 nan 0.000 0.505 161 S N 0.295 116.023 115.700 0.046 0.000 2.641 161 S HA -0.007 4.463 4.470 0.001 0.000 0.239 161 S C 1.664 176.186 174.600 -0.129 0.000 0.972 161 S CA 0.749 58.932 58.200 -0.029 0.000 0.954 161 S CB -0.721 62.560 63.200 0.134 0.000 0.767 161 S HN 0.553 nan 8.310 nan 0.000 0.539 162 G N 0.429 109.153 108.800 -0.127 0.000 2.441 162 G HA2 -0.108 3.852 3.960 0.001 0.000 0.212 162 G HA3 -0.108 3.852 3.960 0.001 0.000 0.212 162 G C 1.438 176.289 174.900 -0.082 0.000 1.164 162 G CA 0.603 45.686 45.100 -0.027 0.000 0.811 162 G HN 0.606 nan 8.290 nan 0.000 0.535 163 c N 0.852 119.327 118.600 -0.208 0.000 2.436 163 c HA 0.026 4.596 4.570 0.001 0.000 0.277 163 c C 2.746 176.713 174.090 -0.205 0.000 1.241 163 c CA 1.013 57.231 56.329 -0.186 0.000 1.721 163 c CB -0.807 41.539 42.510 -0.275 0.000 2.043 163 c HN 0.479 nan 8.230 nan 0.000 0.472 164 K N 1.597 121.773 120.400 -0.373 0.000 2.031 164 K HA -0.344 3.976 4.320 0.001 0.000 0.228 164 K C 2.204 178.749 176.600 -0.092 0.000 1.050 164 K CA 2.351 58.490 56.287 -0.246 0.000 0.980 164 K CB -0.768 31.591 32.500 -0.235 0.000 0.738 164 K HN 0.544 nan 8.250 nan 0.000 0.451 165 A N 1.297 124.080 122.820 -0.062 0.000 1.851 165 A HA -0.264 4.056 4.320 0.001 0.000 0.216 165 A C 1.965 179.603 177.584 0.091 0.000 1.195 165 A CA 2.179 54.220 52.037 0.006 0.000 0.622 165 A CB -1.035 17.963 19.000 -0.004 0.000 0.831 165 A HN 0.444 nan 8.150 nan 0.000 0.444 166 N N -0.799 117.956 118.700 0.092 0.000 2.013 166 N HA -0.196 4.544 4.740 0.001 0.000 0.195 166 N C 1.882 177.538 175.510 0.244 0.000 1.051 166 N CA 1.762 54.931 53.050 0.198 0.000 0.851 166 N CB -0.375 38.142 38.487 0.049 0.000 1.044 166 N HN 0.543 nan 8.380 nan 0.000 0.422 167 c N 1.374 120.010 118.600 0.060 0.000 2.393 167 c HA -0.186 4.385 4.570 0.001 0.000 0.276 167 c C 2.941 177.103 174.090 0.120 0.000 1.215 167 c CA 1.260 57.622 56.329 0.054 0.000 1.743 167 c CB -1.450 41.059 42.510 -0.001 0.000 2.044 167 c HN 0.628 nan 8.230 nan 0.000 0.464 168 Q N 0.441 120.292 119.800 0.084 0.000 2.112 168 Q HA -0.310 4.030 4.340 0.001 0.000 0.206 168 Q C 2.074 178.143 176.000 0.115 0.000 0.987 168 Q CA 2.297 58.144 55.803 0.075 0.000 0.858 168 Q CB -1.044 27.721 28.738 0.047 0.000 0.905 168 Q HN 0.859 nan 8.270 nan 0.000 0.420 169 H N -0.852 118.258 119.070 0.067 0.000 2.457 169 H HA -0.158 4.398 4.556 -0.001 0.000 0.297 169 H C 0.329 175.594 175.328 -0.106 0.000 1.092 169 H CA 1.271 57.320 56.048 0.002 0.000 1.309 169 H CB 0.205 30.001 29.762 0.057 0.000 1.382 169 H HN 0.420 nan 8.280 nan 0.000 0.535 170 Y N 0.312 120.493 120.300 -0.198 0.000 2.571 170 Y HA 0.172 4.721 4.550 -0.001 0.000 0.275 170 Y C 0.906 176.755 175.900 -0.086 0.000 1.179 170 Y CA 0.182 58.127 58.100 -0.257 0.000 1.242 170 Y CB 0.387 38.613 38.460 -0.391 0.000 1.126 170 Y HN 0.070 nan 8.280 nan 0.000 0.524 171 S N -0.632 115.089 115.700 0.036 0.000 3.521 171 S HA -0.132 4.338 4.470 0.001 0.000 0.328 171 S C -0.216 174.415 174.600 0.052 0.000 1.165 171 S CA 0.716 58.932 58.200 0.027 0.000 0.941 171 S CB -2.091 61.102 63.200 -0.011 0.000 0.951 171 S HN 0.131 nan 8.310 nan 0.000 0.539 172 V N 2.079 122.046 119.914 0.088 0.000 2.638 172 V HA 0.530 4.650 4.120 0.001 0.000 0.306 172 V C -1.944 174.180 176.094 0.050 0.000 1.052 172 V CA -2.054 60.290 62.300 0.073 0.000 0.885 172 V CB 2.068 33.977 31.823 0.144 0.000 0.999 172 V HN 0.039 nan 8.190 nan 0.000 0.424 173 P HA 0.118 nan 4.420 nan 0.000 0.269 173 P C -0.077 177.240 177.300 0.028 0.000 1.217 173 P CA -0.113 63.002 63.100 0.025 0.000 0.783 173 P CB 1.046 32.761 31.700 0.024 0.000 0.898 174 I N 2.387 122.970 120.570 0.021 0.000 3.045 174 I HA -0.047 4.124 4.170 0.001 0.000 0.288 174 I C 0.245 176.421 176.117 0.098 0.000 1.238 174 I CA -0.124 61.189 61.300 0.022 0.000 1.396 174 I CB 0.370 38.337 38.000 -0.056 0.000 1.355 174 I HN 0.111 nan 8.210 nan 0.000 0.601 175 V N 6.629 126.623 119.914 0.135 0.000 2.963 175 V HA 0.124 4.245 4.120 0.001 0.000 0.306 175 V C 0.146 176.385 176.094 0.241 0.000 1.077 175 V CA -0.128 62.264 62.300 0.154 0.000 1.124 175 V CB 0.831 32.767 31.823 0.188 0.000 0.987 175 V HN 0.887 nan 8.190 nan 0.000 0.487 176 K N 5.587 126.049 120.400 0.104 0.000 2.664 176 K HA 0.437 4.757 4.320 0.001 0.000 0.234 176 K C -0.900 175.532 176.600 -0.281 0.000 0.980 176 K CA -0.547 55.692 56.287 -0.081 0.000 0.996 176 K CB 0.746 33.144 32.500 -0.170 0.000 1.190 176 K HN 0.616 nan 8.250 nan 0.000 0.479 177 I N 4.041 124.438 120.570 -0.287 0.000 2.577 177 I HA -0.030 4.140 4.170 0.001 0.000 0.299 177 I C 1.078 177.012 176.117 -0.305 0.000 1.157 177 I CA 0.030 61.263 61.300 -0.113 0.000 1.418 177 I CB 0.523 38.654 38.000 0.218 0.000 1.467 177 I HN 0.697 nan 8.210 nan 0.000 0.624 178 E N 3.583 123.668 120.200 -0.192 0.000 2.268 178 E HA -0.145 4.205 4.350 0.001 0.000 0.195 178 E C -0.324 176.252 176.600 -0.039 0.000 0.995 178 E CA 1.115 57.418 56.400 -0.161 0.000 0.836 178 E CB 0.194 29.832 29.700 -0.102 0.000 0.763 178 E HN 0.940 nan 8.360 nan 0.000 0.491 179 D N -4.146 116.279 120.400 0.041 0.000 2.913 179 D HA -0.023 4.617 4.640 0.001 0.000 0.293 179 D C 0.065 176.444 176.300 0.132 0.000 1.238 179 D CA -0.459 53.593 54.000 0.086 0.000 0.738 179 D CB 0.177 41.013 40.800 0.060 0.000 1.254 179 D HN -0.213 nan 8.370 nan 0.000 0.429 180 E N 0.377 120.655 120.200 0.131 0.000 2.049 180 E HA -0.193 4.158 4.350 0.001 0.000 0.198 180 E C 1.057 177.754 176.600 0.160 0.000 1.007 180 E CA 1.872 58.357 56.400 0.143 0.000 0.809 180 E CB -0.482 29.291 29.700 0.121 0.000 0.749 180 E HN 0.486 nan 8.360 nan 0.000 0.450 181 D N 0.576 121.067 120.400 0.151 0.000 2.154 181 D HA -0.252 4.389 4.640 0.001 0.000 0.190 181 D C 1.971 178.438 176.300 0.277 0.000 1.003 181 D CA 1.709 55.822 54.000 0.188 0.000 0.849 181 D CB -0.221 40.667 40.800 0.146 0.000 0.942 181 D HN 0.394 nan 8.370 nan 0.000 0.446 182 E N 0.286 120.644 120.200 0.264 0.000 2.015 182 E HA -0.156 4.194 4.350 0.001 0.000 0.191 182 E C 2.365 179.164 176.600 0.331 0.000 0.991 182 E CA 0.317 56.931 56.400 0.358 0.000 0.802 182 E CB -0.165 29.718 29.700 0.304 0.000 0.759 182 E HN 0.073 nan 8.360 nan 0.000 0.447 183 L N 1.884 123.254 121.223 0.244 0.000 1.976 183 L HA -0.299 4.042 4.340 0.001 0.000 0.223 183 L C 2.147 179.115 176.870 0.165 0.000 1.081 183 L CA 2.298 57.263 54.840 0.208 0.000 0.784 183 L CB -0.681 41.493 42.059 0.191 0.000 0.896 183 L HN 0.012 nan 8.230 nan 0.000 0.438 184 K N -0.367 120.126 120.400 0.155 0.000 2.015 184 K HA -0.285 4.036 4.320 0.001 0.000 0.216 184 K C 2.136 178.775 176.600 0.064 0.000 1.052 184 K CA 2.219 58.570 56.287 0.107 0.000 0.937 184 K CB -1.542 31.026 32.500 0.114 0.000 0.719 184 K HN 0.517 nan 8.250 nan 0.000 0.446 185 F N 1.760 121.696 119.950 -0.024 0.000 2.111 185 F HA -0.288 4.239 4.527 -0.001 0.000 0.300 185 F C 1.852 177.580 175.800 -0.119 0.000 1.088 185 F CA 1.432 59.323 58.000 -0.182 0.000 1.243 185 F CB -0.415 38.358 39.000 -0.378 0.000 0.996 185 F HN -0.072 nan 8.300 nan 0.000 0.483 186 L N 0.441 121.476 121.223 -0.313 0.000 2.005 186 L HA -0.210 4.130 4.340 0.001 0.000 0.207 186 L C 2.599 179.360 176.870 -0.183 0.000 1.072 186 L CA 1.986 56.645 54.840 -0.302 0.000 0.744 186 L CB -1.400 40.644 42.059 -0.025 0.000 0.895 186 L HN 0.209 nan 8.230 nan 0.000 0.433 187 Q N -0.265 119.496 119.800 -0.065 0.000 1.975 187 Q HA -0.261 4.080 4.340 0.001 0.000 0.205 187 Q C 2.273 178.221 176.000 -0.088 0.000 0.990 187 Q CA 2.064 57.855 55.803 -0.020 0.000 0.845 187 Q CB -0.459 28.298 28.738 0.031 0.000 0.913 187 Q HN 0.547 nan 8.270 nan 0.000 0.420 188 R N 0.231 120.666 120.500 -0.109 0.000 2.094 188 R HA -0.261 4.080 4.340 0.001 0.000 0.239 188 R C 2.171 178.343 176.300 -0.213 0.000 1.137 188 R CA 2.166 58.192 56.100 -0.123 0.000 0.943 188 R CB -0.981 29.269 30.300 -0.084 0.000 0.850 188 R HN 0.413 nan 8.270 nan 0.000 0.433 189 H N 1.025 119.810 119.070 -0.476 0.000 2.321 189 H HA 0.074 4.630 4.556 0.001 0.000 0.300 189 H C 0.415 175.444 175.328 -0.498 0.000 1.087 189 H CA 1.170 56.858 56.048 -0.599 0.000 1.319 189 H CB -0.189 28.885 29.762 -1.147 0.000 1.379 189 H HN 0.048 nan 8.280 nan 0.000 0.501 190 V N 1.397 120.995 119.914 -0.526 0.000 2.788 190 V HA -0.067 4.053 4.120 0.001 0.000 0.307 190 V C 0.622 176.575 176.094 -0.235 0.000 1.069 190 V CA 0.247 62.284 62.300 -0.438 0.000 1.173 190 V CB 0.083 31.761 31.823 -0.241 0.000 0.925 190 V HN 0.346 nan 8.190 nan 0.000 0.492 191 I N 8.553 129.068 120.570 -0.092 0.000 2.638 191 I HA 0.301 4.471 4.170 0.001 0.000 0.286 191 I C -1.752 174.432 176.117 0.112 0.000 1.088 191 I CA -2.259 59.024 61.300 -0.028 0.000 1.397 191 I CB 1.100 39.082 38.000 -0.029 0.000 1.414 191 I HN 0.524 nan 8.210 nan 0.000 0.566 192 P HA 0.014 nan 4.420 nan 0.000 0.250 192 P C -0.822 176.458 177.300 -0.033 0.000 1.161 192 P CA 0.523 63.626 63.100 0.006 0.000 0.863 192 P CB 0.249 31.931 31.700 -0.030 0.000 0.827 193 E N 2.170 122.336 120.200 -0.058 0.000 2.417 193 E HA 0.525 4.875 4.350 0.001 0.000 0.280 193 E C -0.846 175.450 176.600 -0.507 0.000 1.112 193 E CA -0.717 55.490 56.400 -0.322 0.000 0.863 193 E CB 0.427 29.917 29.700 -0.350 0.000 1.346 193 E HN 0.244 nan 8.360 nan 0.000 0.443 194 G N 1.442 109.650 108.800 -0.987 0.000 2.372 194 G HA2 0.420 4.381 3.960 0.001 0.000 0.286 194 G HA3 0.420 4.381 3.960 0.001 0.000 0.286 194 G C -1.209 173.017 174.900 -1.124 0.000 1.153 194 G CA 0.244 44.520 45.100 -1.374 0.000 0.985 194 G HN 0.210 nan 8.290 nan 0.000 0.429 195 Y N 1.066 121.240 120.300 -0.211 0.000 2.341 195 Y HA 0.392 4.942 4.550 -0.000 0.000 0.338 195 Y C 0.441 176.508 175.900 0.278 0.000 0.965 195 Y CA -1.081 57.048 58.100 0.049 0.000 1.108 195 Y CB 1.161 39.726 38.460 0.175 0.000 1.180 195 Y HN 0.636 nan 8.280 nan 0.000 0.458 196 W N 5.170 126.796 121.300 0.543 0.000 2.034 196 W HA 0.516 5.180 4.660 0.007 0.000 0.357 196 W C -0.034 176.743 176.519 0.430 0.000 1.326 196 W CA -0.417 57.241 57.345 0.521 0.000 1.318 196 W CB 0.564 30.264 29.460 0.400 0.000 1.193 196 W HN 0.366 nan 8.180 nan 0.000 0.620 197 I N -2.095 118.951 120.570 0.794 0.000 2.918 197 I HA 0.497 4.667 4.170 0.001 0.000 0.301 197 I C 0.757 177.262 176.117 0.646 0.000 1.312 197 I CA -0.946 60.717 61.300 0.604 0.000 1.007 197 I CB 1.459 39.808 38.000 0.582 0.000 1.281 197 I HN 0.591 nan 8.210 nan 0.000 0.440 198 G N 2.865 112.037 108.800 0.620 0.000 2.564 198 G HA2 -0.102 3.858 3.960 0.001 0.000 0.217 198 G HA3 -0.102 3.858 3.960 0.001 0.000 0.217 198 G C 0.472 175.710 174.900 0.563 0.000 1.120 198 G CA 0.351 45.829 45.100 0.630 0.000 0.752 198 G HN 0.474 nan 8.290 nan 0.000 0.558 199 L N 1.906 123.287 121.223 0.263 0.000 2.367 199 L HA 0.537 4.877 4.340 0.001 0.000 0.275 199 L C 0.263 177.104 176.870 -0.048 0.000 1.129 199 L CA -0.275 54.420 54.840 -0.242 0.000 0.839 199 L CB 1.133 42.794 42.059 -0.664 0.000 1.133 199 L HN 0.187 nan 8.230 nan 0.000 0.453 200 S N 3.461 119.026 115.700 -0.224 0.000 2.567 200 S HA 0.323 4.793 4.470 0.001 0.000 0.270 200 S C -1.149 172.857 174.600 -0.991 0.000 1.152 200 S CA -0.877 56.882 58.200 -0.734 0.000 0.835 200 S CB 0.282 62.885 63.200 -0.994 0.000 1.115 200 S HN 0.437 nan 8.310 nan 0.000 0.459 201 Y N 2.362 121.665 120.300 -1.662 0.000 2.480 201 Y HA 0.487 5.043 4.550 0.010 0.000 0.341 201 Y C 0.157 175.630 175.900 -0.711 0.000 1.031 201 Y CA 0.017 57.253 58.100 -1.440 0.000 1.295 201 Y CB 0.404 38.089 38.460 -1.292 0.000 1.162 201 Y HN 0.851 nan 8.280 nan 0.000 0.523 202 D N 3.862 123.759 120.400 -0.838 0.000 2.332 202 D HA 0.256 4.896 4.640 0.001 0.000 0.252 202 D C 0.447 176.361 176.300 -0.643 0.000 1.050 202 D CA -0.336 53.318 54.000 -0.576 0.000 0.970 202 D CB 1.551 42.148 40.800 -0.338 0.000 1.141 202 D HN 0.604 nan 8.370 nan 0.000 0.485 203 K N 0.703 120.875 120.400 -0.380 0.000 1.991 203 K HA 0.040 4.360 4.320 0.001 0.000 0.208 203 K C 1.291 177.759 176.600 -0.220 0.000 1.038 203 K CA 0.498 56.614 56.287 -0.285 0.000 0.943 203 K CB 0.000 32.396 32.500 -0.174 0.000 0.736 203 K HN 0.245 nan 8.250 nan 0.000 0.440 204 K N 1.576 121.881 120.400 -0.158 0.000 2.699 204 K HA -0.063 4.257 4.320 0.001 0.000 0.197 204 K C 0.244 176.779 176.600 -0.108 0.000 1.017 204 K CA 0.795 57.018 56.287 -0.107 0.000 1.006 204 K CB -0.102 32.352 32.500 -0.076 0.000 0.819 204 K HN 0.144 nan 8.250 nan 0.000 0.493 205 K N -0.663 119.637 120.400 -0.167 0.000 2.305 205 K HA 0.188 4.509 4.320 0.001 0.000 0.268 205 K C 0.109 176.591 176.600 -0.196 0.000 1.034 205 K CA -0.685 55.516 56.287 -0.144 0.000 0.879 205 K CB 1.254 33.668 32.500 -0.142 0.000 1.506 205 K HN -0.133 nan 8.250 nan 0.000 0.425 206 K N -0.252 120.081 120.400 -0.112 0.000 2.491 206 K HA 0.238 4.558 4.320 0.001 0.000 0.211 206 K C -0.087 176.591 176.600 0.130 0.000 1.210 206 K CA -0.178 56.104 56.287 -0.008 0.000 1.003 206 K CB 0.667 33.220 32.500 0.088 0.000 1.009 206 K HN 0.324 nan 8.250 nan 0.000 0.577 207 E N 0.416 120.640 120.200 0.040 0.000 2.620 207 E HA 0.178 4.528 4.350 0.001 0.000 0.255 207 E C -1.107 175.584 176.600 0.152 0.000 1.346 207 E CA -0.647 55.863 56.400 0.183 0.000 1.013 207 E CB 0.402 30.171 29.700 0.115 0.000 1.131 207 E HN 0.065 nan 8.360 nan 0.000 0.608 208 W N -0.193 121.112 121.300 0.009 0.000 2.600 208 W HA 0.586 5.249 4.660 0.006 0.000 0.325 208 W C -0.416 176.030 176.519 -0.122 0.000 1.034 208 W CA -0.222 57.087 57.345 -0.059 0.000 1.226 208 W CB 1.656 31.067 29.460 -0.083 0.000 1.379 208 W HN 0.557 nan 8.180 nan 0.000 0.466 209 A N 1.924 124.732 122.820 -0.020 0.000 2.475 209 A HA 0.873 5.194 4.320 0.001 0.000 0.281 209 A C -0.920 176.640 177.584 -0.039 0.000 1.263 209 A CA -0.562 51.492 52.037 0.028 0.000 0.776 209 A CB 0.851 19.916 19.000 0.107 0.000 1.347 209 A HN 0.692 nan 8.150 nan 0.000 0.443 210 W N -2.341 119.043 121.300 0.140 0.000 3.875 210 W HA 0.519 5.174 4.660 -0.008 0.000 0.221 210 W C 0.884 177.486 176.519 0.138 0.000 0.947 210 W CA 0.525 57.971 57.345 0.170 0.000 2.039 210 W CB 0.186 29.745 29.460 0.165 0.000 0.954 210 W HN 0.475 nan 8.180 nan 0.000 0.792 211 I N -2.867 117.930 120.570 0.379 0.000 5.313 211 I HA 0.031 4.201 4.170 0.001 0.000 0.336 211 I C 0.198 176.409 176.117 0.157 0.000 1.148 211 I CA 0.770 62.196 61.300 0.210 0.000 1.552 211 I CB 0.157 38.255 38.000 0.163 0.000 1.816 211 I HN -0.285 nan 8.210 nan 0.000 0.605 212 D N -0.465 120.037 120.400 0.169 0.000 3.577 212 D HA 0.406 5.046 4.640 0.001 0.000 0.195 212 D C -0.721 175.679 176.300 0.167 0.000 1.366 212 D CA -0.170 53.900 54.000 0.117 0.000 1.184 212 D CB 0.596 41.426 40.800 0.051 0.000 1.206 212 D HN -0.097 nan 8.370 nan 0.000 0.525 213 N N -0.696 118.065 118.700 0.102 0.000 2.554 213 N HA 0.493 5.233 4.740 0.001 0.000 0.271 213 N C -1.031 174.500 175.510 0.035 0.000 1.081 213 N CA -0.146 52.981 53.050 0.128 0.000 0.994 213 N CB 2.156 40.720 38.487 0.129 0.000 1.641 213 N HN 0.432 nan 8.380 nan 0.000 0.511 214 G N 0.820 109.621 108.800 0.002 0.000 3.086 214 G HA2 0.498 4.459 3.960 0.001 0.000 0.282 214 G HA3 0.498 4.459 3.960 0.001 0.000 0.282 214 G C -2.470 172.430 174.900 -0.001 0.000 1.343 214 G CA -0.816 44.259 45.100 -0.042 0.000 0.895 214 G HN 0.317 nan 8.290 nan 0.000 0.557 215 P HA 0.090 nan 4.420 nan 0.000 0.290 215 P C 0.171 177.490 177.300 0.032 0.000 1.584 215 P CA 0.320 63.423 63.100 0.005 0.000 0.813 215 P CB -0.352 31.343 31.700 -0.007 0.000 1.775 216 S N 1.139 116.886 115.700 0.078 0.000 2.681 216 S HA 0.426 4.897 4.470 0.001 0.000 0.270 216 S C 1.060 175.749 174.600 0.148 0.000 1.209 216 S CA -0.310 58.004 58.200 0.189 0.000 0.988 216 S CB 1.161 64.590 63.200 0.381 0.000 1.006 216 S HN 0.185 nan 8.310 nan 0.000 0.558 217 K N -0.376 120.127 120.400 0.171 0.000 3.074 217 K HA 0.190 4.510 4.320 0.001 0.000 0.199 217 K C -0.064 176.609 176.600 0.120 0.000 2.101 217 K CA -0.161 56.166 56.287 0.067 0.000 1.479 217 K CB -0.711 31.737 32.500 -0.087 0.000 2.392 217 K HN 0.440 nan 8.250 nan 0.000 0.591 218 F N 5.829 125.829 119.950 0.083 0.000 2.447 218 F HA -0.035 4.491 4.527 -0.001 0.000 0.339 218 F C 0.010 175.799 175.800 -0.018 0.000 1.196 218 F CA -0.030 57.991 58.000 0.034 0.000 0.969 218 F CB 0.192 39.211 39.000 0.031 0.000 1.106 218 F HN 0.193 nan 8.300 nan 0.000 0.594 219 D N 4.526 125.128 120.400 0.337 0.000 3.110 219 D HA 0.017 4.657 4.640 0.001 0.000 0.254 219 D C 0.972 177.326 176.300 0.090 0.000 1.283 219 D CA -0.299 53.766 54.000 0.108 0.000 0.944 219 D CB -0.046 40.807 40.800 0.089 0.000 1.066 219 D HN 0.585 nan 8.370 nan 0.000 0.496 220 M N -1.015 118.578 119.600 -0.012 0.000 2.319 220 M HA 0.014 4.495 4.480 0.001 0.000 0.265 220 M C 0.774 176.919 176.300 -0.258 0.000 1.068 220 M CA 0.661 55.785 55.300 -0.293 0.000 1.118 220 M CB -0.422 31.590 32.600 -0.981 0.000 1.395 220 M HN -0.044 nan 8.290 nan 0.000 0.435 230 R N 0.731 121.191 120.500 -0.065 0.000 2.789 230 R HA 0.545 4.885 4.340 0.001 0.000 0.279 230 R C 0.159 176.509 176.300 0.082 0.000 1.010 230 R CA 0.193 56.095 56.100 -0.331 0.000 0.855 230 R CB 0.245 30.179 30.300 -0.611 0.000 1.312 230 R HN 1.563 nan 8.270 nan 0.000 0.479 231 G N 0.011 108.685 108.800 -0.210 0.000 2.601 231 G HA2 -0.103 3.858 3.960 0.001 0.000 0.224 231 G HA3 -0.103 3.858 3.960 0.001 0.000 0.224 231 G C -0.992 173.693 174.900 -0.358 0.000 1.171 231 G CA -0.242 44.766 45.100 -0.152 0.000 1.009 231 G HN 0.950 nan 8.290 nan 0.000 0.589 232 c N -1.314 117.251 118.600 -0.058 0.000 3.241 232 c HA 0.800 5.370 4.570 0.001 0.000 0.312 232 c C 0.035 174.335 174.090 0.351 0.000 1.350 232 c CA 0.137 56.361 56.329 -0.175 0.000 1.415 232 c CB 1.252 43.236 42.510 -0.877 0.000 1.770 232 c HN 1.655 nan 8.230 nan 0.000 0.466 233 V N 2.761 122.925 119.914 0.417 0.000 2.513 233 V HA 0.865 4.985 4.120 0.001 0.000 0.299 233 V C -0.630 175.881 176.094 0.696 0.000 1.035 233 V CA -0.316 62.222 62.300 0.396 0.000 0.889 233 V CB 1.242 33.130 31.823 0.108 0.000 0.988 233 V HN 0.838 nan 8.190 nan 0.000 0.440 234 F N 5.207 125.464 119.950 0.512 0.000 2.518 234 F HA 0.830 5.357 4.527 0.000 0.000 0.338 234 F C -0.907 175.071 175.800 0.296 0.000 1.065 234 F CA -1.258 56.998 58.000 0.427 0.000 1.012 234 F CB 1.537 40.700 39.000 0.271 0.000 1.297 234 F HN 0.622 nan 8.300 nan 0.000 0.489 235 L N 2.166 123.737 121.223 0.581 0.000 2.385 235 L HA 0.674 5.014 4.340 0.001 0.000 0.273 235 L C -0.967 176.202 176.870 0.499 0.000 0.990 235 L CA -0.393 54.683 54.840 0.393 0.000 0.821 235 L CB 1.846 44.123 42.059 0.362 0.000 1.279 235 L HN 1.042 nan 8.230 nan 0.000 0.412 236 S N 2.760 118.682 115.700 0.369 0.000 2.599 236 S HA 0.401 4.872 4.470 0.001 0.000 0.294 236 S C 0.436 175.143 174.600 0.178 0.000 1.094 236 S CA -0.859 57.519 58.200 0.296 0.000 0.931 236 S CB 1.785 65.205 63.200 0.366 0.000 1.093 236 S HN 0.654 nan 8.310 nan 0.000 0.488 237 K N 0.400 120.874 120.400 0.123 0.000 2.442 237 K HA -0.055 4.265 4.320 0.001 0.000 0.199 237 K C 1.551 178.185 176.600 0.057 0.000 1.044 237 K CA 1.388 57.715 56.287 0.067 0.000 0.941 237 K CB -0.915 31.603 32.500 0.031 0.000 0.759 237 K HN 0.754 nan 8.250 nan 0.000 0.472 238 A N 1.035 123.900 122.820 0.074 0.000 1.901 238 A HA 0.042 4.362 4.320 0.001 0.000 0.210 238 A C 0.910 178.521 177.584 0.046 0.000 1.208 238 A CA 0.768 52.838 52.037 0.055 0.000 0.644 238 A CB 0.173 19.209 19.000 0.059 0.000 0.863 238 A HN 0.452 nan 8.150 nan 0.000 0.454 239 R N -1.817 118.715 120.500 0.053 0.000 2.855 239 R HA 0.487 4.827 4.340 0.001 0.000 0.274 239 R C -1.302 174.962 176.300 -0.062 0.000 0.997 239 R CA -0.371 55.728 56.100 -0.001 0.000 0.856 239 R CB -0.027 30.244 30.300 -0.049 0.000 1.378 239 R HN 0.444 nan 8.270 nan 0.000 0.462 240 I N -1.850 118.643 120.570 -0.129 0.000 3.062 240 I HA 0.748 4.918 4.170 0.001 0.000 0.316 240 I C -0.396 175.447 176.117 -0.456 0.000 1.041 240 I CA -0.381 60.779 61.300 -0.233 0.000 1.069 240 I CB 1.683 39.648 38.000 -0.059 0.000 1.300 240 I HN 0.805 nan 8.210 nan 0.000 0.518 241 E N 1.009 120.842 120.200 -0.612 0.000 2.470 241 E HA 0.133 4.483 4.350 0.001 0.000 0.287 241 E C -2.029 174.346 176.600 -0.374 0.000 1.126 241 E CA -0.615 55.455 56.400 -0.550 0.000 0.902 241 E CB 1.256 30.574 29.700 -0.637 0.000 1.196 241 E HN 0.889 nan 8.360 nan 0.000 0.430 242 D N 1.268 121.545 120.400 -0.205 0.000 2.478 242 D HA 0.630 5.270 4.640 0.001 0.000 0.269 242 D C 0.186 176.587 176.300 0.169 0.000 1.232 242 D CA -0.068 53.937 54.000 0.009 0.000 1.059 242 D CB 1.588 42.326 40.800 -0.104 0.000 1.104 242 D HN 0.474 nan 8.370 nan 0.000 0.566 243 T N -1.843 112.844 114.554 0.223 0.000 2.729 243 T HA -0.002 4.348 4.350 0.001 0.000 0.257 243 T C -1.780 173.020 174.700 0.168 0.000 1.779 243 T CA -0.711 61.496 62.100 0.178 0.000 1.001 243 T CB -0.597 68.386 68.868 0.192 0.000 2.185 243 T HN 0.494 nan 8.240 nan 0.000 0.494 244 D N 0.445 120.900 120.400 0.093 0.000 2.622 244 D HA -0.022 4.619 4.640 0.001 0.000 0.227 244 D C 1.370 177.730 176.300 0.100 0.000 1.159 244 D CA 0.701 54.732 54.000 0.051 0.000 0.865 244 D CB 0.365 41.187 40.800 0.036 0.000 1.207 244 D HN 0.680 nan 8.370 nan 0.000 0.492 245 c N 0.584 119.165 118.600 -0.032 0.000 2.912 245 c HA -0.014 4.556 4.570 0.001 0.000 0.274 245 c C 1.614 175.753 174.090 0.082 0.000 1.248 245 c CA -0.442 55.810 56.329 -0.128 0.000 1.694 245 c CB -1.100 41.227 42.510 -0.306 0.000 2.024 245 c HN 0.627 nan 8.230 nan 0.000 0.605 246 N N 1.681 120.428 118.700 0.079 0.000 2.515 246 N HA 0.080 4.820 4.740 0.001 0.000 0.191 246 N C 0.021 175.603 175.510 0.120 0.000 1.182 246 N CA 0.392 53.496 53.050 0.091 0.000 0.879 246 N CB -0.572 37.942 38.487 0.044 0.000 0.984 246 N HN 0.475 nan 8.380 nan 0.000 0.453 247 I N 0.366 121.038 120.570 0.171 0.000 2.395 247 I HA 0.224 4.394 4.170 0.001 0.000 0.289 247 I C -2.156 174.026 176.117 0.107 0.000 1.023 247 I CA -2.503 58.827 61.300 0.049 0.000 1.350 247 I CB 1.041 38.910 38.000 -0.219 0.000 1.409 247 I HN -0.298 nan 8.210 nan 0.000 0.507 248 P HA 0.064 nan 4.420 nan 0.000 0.257 248 P C -1.165 176.230 177.300 0.159 0.000 1.269 248 P CA 0.989 64.155 63.100 0.111 0.000 1.122 248 P CB -0.193 31.536 31.700 0.047 0.000 1.285 249 Y N 0.896 121.094 120.300 -0.169 0.000 2.773 249 Y HA 0.462 5.012 4.550 0.000 0.000 0.323 249 Y C 0.427 176.144 175.900 -0.305 0.000 1.183 249 Y CA -1.444 56.298 58.100 -0.596 0.000 1.144 249 Y CB 1.563 39.250 38.460 -1.287 0.000 1.340 249 Y HN 0.090 nan 8.280 nan 0.000 0.531 250 Y N -0.115 120.053 120.300 -0.220 0.000 2.457 250 Y HA 0.427 4.977 4.550 -0.000 0.000 0.333 250 Y C -0.297 175.762 175.900 0.264 0.000 1.119 250 Y CA -1.080 57.002 58.100 -0.029 0.000 1.143 250 Y CB 1.465 39.733 38.460 -0.321 0.000 1.230 250 Y HN 0.324 nan 8.280 nan 0.000 0.469 251 c N 3.292 122.177 118.600 0.475 0.000 2.358 251 c HA 0.566 5.136 4.570 0.001 0.000 0.354 251 c C -0.007 174.201 174.090 0.197 0.000 1.183 251 c CA -0.696 55.842 56.329 0.349 0.000 2.150 251 c CB 0.506 43.122 42.510 0.178 0.000 2.361 251 c HN 0.553 nan 8.230 nan 0.000 0.535 252 I N 2.151 122.772 120.570 0.085 0.000 2.714 252 I HA 0.179 4.349 4.170 0.001 0.000 0.276 252 I C -0.343 175.734 176.117 -0.066 0.000 1.196 252 I CA 0.093 61.277 61.300 -0.193 0.000 1.068 252 I CB 0.328 38.192 38.000 -0.228 0.000 1.291 252 I HN 0.624 nan 8.210 nan 0.000 0.530 253 c N 3.112 121.692 118.600 -0.034 0.000 2.652 253 c HA 0.669 5.239 4.570 0.001 0.000 0.412 253 c C 1.129 175.230 174.090 0.019 0.000 1.294 253 c CA -0.119 56.234 56.329 0.040 0.000 2.127 253 c CB 0.435 43.014 42.510 0.115 0.000 2.691 253 c HN 0.931 nan 8.230 nan 0.000 0.615 254 G N 2.352 111.129 108.800 -0.038 0.000 2.417 254 G HA2 0.428 4.388 3.960 0.001 0.000 0.282 254 G HA3 0.428 4.388 3.960 0.001 0.000 0.282 254 G C -1.110 173.661 174.900 -0.214 0.000 1.388 254 G CA -0.357 44.604 45.100 -0.232 0.000 1.276 254 G HN 0.750 nan 8.290 nan 0.000 0.602 255 K N 0.903 121.175 120.400 -0.214 0.000 2.109 255 K HA 0.628 4.948 4.320 0.001 0.000 0.243 255 K C -0.305 176.177 176.600 -0.197 0.000 1.006 255 K CA -0.681 55.511 56.287 -0.158 0.000 0.917 255 K CB 1.482 33.911 32.500 -0.118 0.000 1.081 255 K HN 0.324 nan 8.250 nan 0.000 0.468 256 K N 0.814 121.130 120.400 -0.139 0.000 2.245 256 K HA 0.477 4.797 4.320 0.001 0.000 0.234 256 K C -1.229 175.306 176.600 -0.107 0.000 1.021 256 K CA -0.548 55.662 56.287 -0.128 0.000 0.898 256 K CB 0.775 33.217 32.500 -0.096 0.000 1.163 256 K HN 0.332 nan 8.250 nan 0.000 0.459 257 L N 0.762 121.929 121.223 -0.093 0.000 2.333 257 L HA 0.435 4.775 4.340 0.001 0.000 0.263 257 L C -0.335 176.505 176.870 -0.050 0.000 1.014 257 L CA 0.021 54.815 54.840 -0.077 0.000 0.820 257 L CB 2.256 44.258 42.059 -0.093 0.000 1.352 257 L HN 0.783 nan 8.230 nan 0.000 0.421 258 D N -0.624 119.757 120.400 -0.031 0.000 2.510 258 D HA 0.140 4.781 4.640 0.001 0.000 0.234 258 D C 0.599 176.907 176.300 0.013 0.000 1.178 258 D CA 0.098 54.090 54.000 -0.013 0.000 0.816 258 D CB 1.556 42.347 40.800 -0.016 0.000 1.143 258 D HN 0.321 nan 8.370 nan 0.000 0.526 259 K N -0.660 119.756 120.400 0.027 0.000 4.144 259 K HA 0.370 4.690 4.320 0.001 0.000 0.297 259 K C 0.299 177.015 176.600 0.195 0.000 1.142 259 K CA -0.318 56.019 56.287 0.083 0.000 1.670 259 K CB 1.033 33.573 32.500 0.067 0.000 3.147 259 K HN 0.005 nan 8.250 nan 0.000 0.874 260 F N 0.651 120.585 119.950 -0.027 0.000 1.753 260 F HA 0.104 4.631 4.527 0.000 0.000 0.316 260 F C -1.672 174.118 175.800 -0.016 0.000 1.113 260 F CA -0.446 57.540 58.000 -0.023 0.000 1.244 260 F CB -0.739 38.248 39.000 -0.022 0.000 1.722 260 F HN 0.204 nan 8.300 nan 0.000 0.357 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 63.161 63.100 0.101 0.000 0.800 261 P CB 0.000 31.751 31.700 0.085 0.000 0.726