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 1a1a_1_B DATA FIRST_RESID 148 DATA SEQUENCE AEEWYFGKIT RRESERLLLN AENPRGTFLV RESETTKGAY SLSVSDFDNA DATA SEQUENCE KGLNVKHYKI RKLDSGGFYI TSRTQFNSLQ QLVAYYSKHA DGLCHRLTTV DATA SEQUENCE CP 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 148 A HA 0.000 nan 4.320 nan 0.000 0.244 148 A C 0.000 177.429 177.584 -0.259 0.000 1.274 148 A CA 0.000 51.938 52.037 -0.166 0.000 0.836 148 A CB 0.000 18.910 19.000 -0.150 0.000 0.831 149 E N 1.489 121.429 120.200 -0.434 0.000 2.414 149 E HA -0.034 nan 4.350 nan 0.000 0.263 149 E C 0.447 176.658 176.600 -0.649 0.000 1.000 149 E CA -0.210 55.747 56.400 -0.738 0.000 0.914 149 E CB 0.715 29.461 29.700 -1.590 0.000 0.948 149 E HN 0.491 8.582 8.360 -0.449 0.000 0.444 150 E N 3.052 122.955 120.200 -0.496 0.000 2.265 150 E HA -0.231 nan 4.350 nan 0.000 0.196 150 E C -0.297 176.234 176.600 -0.116 0.000 0.996 150 E CA 1.994 58.236 56.400 -0.263 0.000 0.832 150 E CB -0.369 29.261 29.700 -0.116 0.000 0.756 150 E HN 0.573 8.663 8.360 -0.448 0.000 0.491 151 W N -6.611 114.741 121.300 0.087 0.000 3.197 151 W HA 0.105 nan 4.660 nan 0.000 0.274 151 W C -1.228 175.472 176.519 0.302 0.000 1.297 151 W CA -2.251 55.164 57.345 0.117 0.000 1.662 151 W CB 0.290 29.741 29.460 -0.016 0.000 1.106 151 W HN -0.687 6.864 8.180 -0.978 0.042 0.663 152 Y N 1.970 122.292 120.300 0.036 0.000 2.486 152 Y HA -0.085 nan 4.550 nan 0.000 0.348 152 Y C -1.009 175.000 175.900 0.181 0.000 1.000 152 Y CA -0.029 58.161 58.100 0.151 0.000 1.253 152 Y CB -0.056 38.270 38.460 -0.223 0.000 1.140 152 Y HN -0.457 7.478 8.280 -0.303 0.163 0.526 153 F N 7.658 127.338 119.950 -0.450 0.000 2.639 153 F HA 0.154 nan 4.527 nan 0.000 0.300 153 F C 0.364 175.853 175.800 -0.518 0.000 1.109 153 F CA -1.006 56.767 58.000 -0.378 0.000 1.335 153 F CB -0.415 38.477 39.000 -0.178 0.000 1.014 153 F HN 0.882 9.285 8.300 0.171 0.000 0.537 154 G N 0.596 108.777 108.800 -1.031 0.000 2.611 154 G HA2 -0.541 nan 3.960 nan 0.000 0.301 154 G HA3 -0.541 nan 3.960 nan 0.000 0.301 154 G C -0.075 174.739 174.900 -0.144 0.000 1.233 154 G CA 1.029 45.773 45.100 -0.594 0.000 0.993 154 G HN -0.533 6.380 8.290 -2.176 0.071 0.553 155 K N 3.122 123.508 120.400 -0.024 0.000 2.627 155 K HA 0.122 nan 4.320 nan 0.000 0.212 155 K C 0.409 177.021 176.600 0.021 0.000 1.041 155 K CA -0.787 55.514 56.287 0.024 0.000 1.205 155 K CB -0.990 31.531 32.500 0.034 0.000 0.936 155 K HN 0.201 8.436 8.250 -0.024 0.000 0.489 156 I N -3.198 117.388 120.570 0.026 0.000 2.993 156 I HA 0.096 nan 4.170 nan 0.000 0.286 156 I C -0.267 175.869 176.117 0.032 0.000 1.215 156 I CA -0.101 61.225 61.300 0.043 0.000 1.393 156 I CB 0.529 38.583 38.000 0.089 0.000 1.371 156 I HN -0.616 7.534 8.210 0.014 0.068 0.602 157 T N -2.453 112.113 114.554 0.021 0.000 2.810 157 T HA 0.310 nan 4.350 nan 0.000 0.277 157 T C 1.143 175.841 174.700 -0.002 0.000 0.973 157 T CA -1.515 60.588 62.100 0.005 0.000 0.949 157 T CB 2.152 71.018 68.868 -0.003 0.000 1.075 157 T HN 0.084 8.685 8.240 0.023 -0.347 0.537 158 R N 2.011 122.486 120.500 -0.041 0.000 2.083 158 R HA -0.402 nan 4.340 nan 0.000 0.237 158 R C 1.666 177.948 176.300 -0.029 0.000 1.137 158 R CA 4.155 60.199 56.100 -0.092 0.000 0.951 158 R CB -0.127 30.027 30.300 -0.243 0.000 0.851 158 R HN 0.453 9.068 8.270 -0.051 -0.376 0.434 159 R N -1.279 119.203 120.500 -0.029 0.000 2.081 159 R HA -0.324 nan 4.340 nan 0.000 0.235 159 R C 2.226 178.534 176.300 0.012 0.000 1.131 159 R CA 3.323 59.420 56.100 -0.005 0.000 0.960 159 R CB -0.459 29.834 30.300 -0.011 0.000 0.856 159 R HN 0.165 8.410 8.270 -0.042 0.000 0.436 160 E N -0.901 119.305 120.200 0.011 0.000 2.085 160 E HA -0.409 nan 4.350 nan 0.000 0.194 160 E C 2.350 178.956 176.600 0.010 0.000 0.994 160 E CA 3.219 59.629 56.400 0.016 0.000 0.801 160 E CB -0.265 29.449 29.700 0.024 0.000 0.743 160 E HN 0.071 8.434 8.360 0.005 0.000 0.453 161 S N -0.444 115.263 115.700 0.011 0.000 2.382 161 S HA -0.370 nan 4.470 nan 0.000 0.228 161 S C 2.296 176.890 174.600 -0.009 0.000 1.027 161 S CA 3.493 61.679 58.200 -0.023 0.000 0.991 161 S CB -0.159 63.055 63.200 0.023 0.000 0.823 161 S HN 0.216 8.540 8.310 0.023 0.000 0.469 162 E N 2.259 122.488 120.200 0.050 0.000 2.106 162 E HA -0.294 nan 4.350 nan 0.000 0.192 162 E C 2.645 179.249 176.600 0.007 0.000 0.984 162 E CA 2.817 59.241 56.400 0.039 0.000 0.806 162 E CB -0.304 29.443 29.700 0.078 0.000 0.750 162 E HN -0.434 7.883 8.360 0.073 0.086 0.458 163 R N -0.508 119.997 120.500 0.007 0.000 2.083 163 R HA -0.292 nan 4.340 nan 0.000 0.237 163 R C 2.414 178.709 176.300 -0.008 0.000 1.137 163 R CA 3.066 59.167 56.100 0.002 0.000 0.951 163 R CB -0.109 30.195 30.300 0.007 0.000 0.851 163 R HN -0.133 8.146 8.270 0.014 0.000 0.434 164 L N -2.063 119.147 121.223 -0.021 0.000 2.027 164 L HA -0.292 nan 4.340 nan 0.000 0.206 164 L C 2.376 179.207 176.870 -0.066 0.000 1.074 164 L CA 2.923 57.739 54.840 -0.040 0.000 0.745 164 L CB 0.157 42.170 42.059 -0.077 0.000 0.898 164 L HN 0.033 8.251 8.230 -0.020 0.000 0.433 165 L N -2.786 118.385 121.223 -0.086 0.000 2.217 165 L HA -0.250 nan 4.340 nan 0.000 0.211 165 L C 1.340 178.180 176.870 -0.051 0.000 1.107 165 L CA 2.480 57.265 54.840 -0.092 0.000 0.783 165 L CB 0.110 42.111 42.059 -0.098 0.000 0.919 165 L HN 0.104 8.184 8.230 -0.077 0.104 0.442 166 L N -6.041 115.163 121.223 -0.031 0.000 2.592 166 L HA -0.014 nan 4.340 nan 0.000 0.227 166 L C -0.089 176.776 176.870 -0.009 0.000 1.127 166 L CA -0.239 54.593 54.840 -0.013 0.000 0.884 166 L CB -0.303 41.755 42.059 -0.002 0.000 1.065 166 L HN -0.718 7.468 8.230 -0.030 0.025 0.457 167 N N 0.272 118.963 118.700 -0.014 0.000 3.228 167 N HA 0.020 nan 4.740 nan 0.000 0.289 167 N C -1.491 174.015 175.510 -0.006 0.000 1.419 167 N CA -0.273 52.773 53.050 -0.006 0.000 1.088 167 N CB -0.625 37.861 38.487 -0.002 0.000 1.357 167 N HN -0.371 7.805 8.380 -0.024 0.189 0.504 168 A N 1.363 124.178 122.820 -0.008 0.000 4.047 168 A HA 0.131 nan 4.320 nan 0.000 0.273 168 A C -2.120 175.458 177.584 -0.011 0.000 1.016 168 A CA -0.022 52.011 52.037 -0.008 0.000 0.565 168 A CB 0.790 19.784 19.000 -0.010 0.000 1.701 168 A HN -0.463 7.624 8.150 -0.007 0.059 0.814 169 E N -0.894 119.298 120.200 -0.014 0.000 2.736 169 E HA 0.288 nan 4.350 nan 0.000 0.208 169 E C -1.351 175.234 176.600 -0.024 0.000 0.996 169 E CA -0.703 55.686 56.400 -0.018 0.000 1.104 169 E CB -0.170 29.520 29.700 -0.017 0.000 1.111 169 E HN 0.374 8.727 8.360 -0.012 0.000 0.455 170 N N 2.131 120.817 118.700 -0.023 0.000 2.447 170 N HA 0.029 nan 4.740 nan 0.000 0.263 170 N C -1.554 173.934 175.510 -0.037 0.000 1.226 170 N CA -1.154 51.879 53.050 -0.028 0.000 0.906 170 N CB 0.481 38.949 38.487 -0.032 0.000 1.060 170 N HN -0.280 7.956 8.380 -0.019 0.132 0.468 171 P HA 0.040 nan 4.420 nan 0.000 0.271 171 P C -0.858 176.385 177.300 -0.095 0.000 1.244 171 P CA -0.424 62.639 63.100 -0.062 0.000 0.793 171 P CB 0.749 32.419 31.700 -0.049 0.000 0.984 172 R N -0.843 119.575 120.500 -0.137 0.000 2.734 172 R HA -0.263 nan 4.340 nan 0.000 0.266 172 R C 0.802 176.794 176.300 -0.514 0.000 1.044 172 R CA 1.331 57.286 56.100 -0.242 0.000 1.128 172 R CB 0.038 30.219 30.300 -0.198 0.000 1.010 172 R HN 0.271 8.479 8.270 -0.104 0.000 0.461 173 G N 0.703 109.216 108.800 -0.478 0.000 2.159 173 G HA2 -0.395 nan 3.960 nan 0.000 0.256 173 G HA3 -0.395 nan 3.960 nan 0.000 0.256 173 G C -0.055 174.843 174.900 -0.003 0.000 0.977 173 G CA 0.188 45.070 45.100 -0.364 0.000 0.652 173 G HN 0.560 8.565 8.290 -0.287 0.113 0.531 174 T N 4.183 118.733 114.554 -0.007 0.000 2.884 174 T HA 0.600 nan 4.350 nan 0.000 0.298 174 T C -1.346 173.422 174.700 0.113 0.000 0.998 174 T CA 1.995 64.126 62.100 0.051 0.000 1.124 174 T CB 0.049 68.895 68.868 -0.038 0.000 0.931 174 T HN -0.740 7.387 8.240 -0.082 0.065 0.531 175 F N 1.541 121.433 119.950 -0.095 0.000 2.715 175 F HA 1.179 nan 4.527 nan 0.000 0.318 175 F C -3.293 172.432 175.800 -0.125 0.000 1.141 175 F CA -2.451 55.482 58.000 -0.112 0.000 0.950 175 F CB 3.250 42.187 39.000 -0.106 0.000 1.374 175 F HN 0.443 8.648 8.300 -0.158 0.000 0.477 176 L N -7.413 113.763 121.223 -0.078 0.000 2.671 176 L HA 0.740 nan 4.340 nan 0.000 0.259 176 L C -2.311 174.665 176.870 0.178 0.000 1.021 176 L CA -0.690 54.073 54.840 -0.129 0.000 0.871 176 L CB 3.064 44.737 42.059 -0.643 0.000 1.472 176 L HN 0.387 8.700 8.230 0.138 0.000 0.410 177 V N -0.326 119.790 119.914 0.337 0.000 2.513 177 V HA 0.796 nan 4.120 nan 0.000 0.299 177 V C -1.569 174.699 176.094 0.291 0.000 1.035 177 V CA -1.199 61.307 62.300 0.344 0.000 0.889 177 V CB 1.406 33.500 31.823 0.452 0.000 0.988 177 V HN 0.823 9.309 8.190 0.494 0.000 0.440 178 R N 2.706 123.366 120.500 0.267 0.000 2.799 178 R HA 0.763 nan 4.340 nan 0.000 0.270 178 R C -1.435 175.087 176.300 0.370 0.000 1.010 178 R CA -2.560 53.650 56.100 0.184 0.000 0.916 178 R CB 3.184 33.545 30.300 0.103 0.000 1.228 178 R HN 0.849 9.294 8.270 0.291 0.000 0.469 179 E N 1.353 121.741 120.200 0.313 0.000 2.414 179 E HA -0.239 nan 4.350 nan 0.000 0.263 179 E C -0.812 175.855 176.600 0.111 0.000 1.000 179 E CA 0.745 57.284 56.400 0.231 0.000 0.914 179 E CB 0.285 30.075 29.700 0.150 0.000 0.948 179 E HN -0.122 8.237 8.360 0.195 0.118 0.444 180 S N 4.493 120.219 115.700 0.043 0.000 2.560 180 S HA -0.178 nan 4.470 nan 0.000 0.284 180 S C 0.395 175.000 174.600 0.008 0.000 1.327 180 S CA 0.179 58.397 58.200 0.030 0.000 1.055 180 S CB 0.630 63.833 63.200 0.006 0.000 0.868 180 S HN -0.196 8.094 8.310 -0.033 0.000 0.506 181 E N 5.885 126.085 120.200 0.000 0.000 2.051 181 E HA -0.055 nan 4.350 nan 0.000 0.189 181 E C 1.654 178.246 176.600 -0.014 0.000 0.979 181 E CA 1.953 58.347 56.400 -0.010 0.000 0.803 181 E CB 0.266 29.953 29.700 -0.023 0.000 0.761 181 E HN 0.654 9.013 8.360 -0.002 0.000 0.451 182 T N -6.686 107.857 114.554 -0.018 0.000 3.035 182 T HA -0.006 nan 4.350 nan 0.000 0.268 182 T C 0.025 174.718 174.700 -0.012 0.000 1.109 182 T CA 0.682 62.772 62.100 -0.016 0.000 1.119 182 T CB 0.218 69.075 68.868 -0.020 0.000 0.900 182 T HN 0.240 8.468 8.240 -0.020 0.000 0.503 183 T N 4.303 118.849 114.554 -0.013 0.000 2.991 183 T HA 0.160 nan 4.350 nan 0.000 0.303 183 T C -1.450 173.233 174.700 -0.028 0.000 1.015 183 T CA -0.045 62.047 62.100 -0.014 0.000 1.007 183 T CB 2.112 70.976 68.868 -0.008 0.000 1.034 183 T HN -0.558 7.633 8.240 -0.014 0.041 0.446 184 K N 4.716 125.102 120.400 -0.025 0.000 2.382 184 K HA 0.185 nan 4.320 nan 0.000 0.275 184 K C 0.745 177.314 176.600 -0.052 0.000 1.009 184 K CA 0.576 56.842 56.287 -0.035 0.000 0.970 184 K CB -0.082 32.407 32.500 -0.019 0.000 0.934 184 K HN 0.428 8.669 8.250 -0.015 0.000 0.479 185 G N 0.835 109.582 108.800 -0.088 0.000 2.304 185 G HA2 -0.293 nan 3.960 nan 0.000 0.252 185 G HA3 -0.293 nan 3.960 nan 0.000 0.252 185 G C -0.487 174.300 174.900 -0.189 0.000 1.014 185 G CA 0.095 45.131 45.100 -0.106 0.000 0.619 185 G HN 0.530 8.764 8.290 -0.093 0.000 0.525 186 A N 0.455 123.178 122.820 -0.162 0.000 2.267 186 A HA 0.402 nan 4.320 nan 0.000 0.271 186 A C -1.167 176.211 177.584 -0.343 0.000 1.131 186 A CA -0.334 51.633 52.037 -0.116 0.000 0.818 186 A CB 1.445 20.433 19.000 -0.019 0.000 1.118 186 A HN -0.748 7.219 8.150 -0.112 0.116 0.501 187 Y N -4.037 116.335 120.300 0.121 0.000 2.693 187 Y HA 0.587 nan 4.550 nan 0.000 0.331 187 Y C -0.920 175.039 175.900 0.099 0.000 1.092 187 Y CA -1.542 56.632 58.100 0.123 0.000 1.131 187 Y CB 4.360 42.890 38.460 0.116 0.000 1.318 187 Y HN 0.097 8.524 8.280 0.246 0.000 0.510 188 S N -1.439 114.444 115.700 0.306 0.000 2.571 188 S HA 0.610 nan 4.470 nan 0.000 0.284 188 S C -2.328 172.398 174.600 0.210 0.000 1.128 188 S CA -0.305 58.022 58.200 0.211 0.000 0.970 188 S CB 2.712 66.010 63.200 0.164 0.000 1.039 188 S HN 0.686 9.227 8.310 0.385 0.000 0.485 189 L N 5.550 126.886 121.223 0.189 0.000 2.272 189 L HA 0.657 nan 4.340 nan 0.000 0.289 189 L C -2.214 174.771 176.870 0.191 0.000 1.032 189 L CA -1.414 53.517 54.840 0.153 0.000 0.810 189 L CB 2.071 44.150 42.059 0.033 0.000 1.205 189 L HN 0.916 9.159 8.230 0.203 0.109 0.422 190 S N 8.050 123.828 115.700 0.130 0.000 2.473 190 S HA 0.672 nan 4.470 nan 0.000 0.307 190 S C -1.958 172.651 174.600 0.016 0.000 1.094 190 S CA -0.726 57.477 58.200 0.006 0.000 1.070 190 S CB 1.741 64.954 63.200 0.022 0.000 1.019 190 S HN 0.652 9.043 8.310 0.134 0.000 0.480 191 V N 3.816 123.717 119.914 -0.022 0.000 2.686 191 V HA 0.685 nan 4.120 nan 0.000 0.306 191 V C -1.420 174.659 176.094 -0.024 0.000 1.065 191 V CA -1.435 60.886 62.300 0.035 0.000 0.894 191 V CB 3.335 35.203 31.823 0.074 0.000 1.004 191 V HN 0.723 8.841 8.190 -0.120 0.000 0.424 192 S N 3.975 119.659 115.700 -0.026 0.000 2.617 192 S HA 0.738 nan 4.470 nan 0.000 0.269 192 S C -1.288 173.301 174.600 -0.017 0.000 1.292 192 S CA -0.805 57.375 58.200 -0.034 0.000 1.010 192 S CB 1.272 64.451 63.200 -0.036 0.000 0.944 192 S HN 0.889 9.193 8.310 -0.011 0.000 0.536 193 D N 1.535 121.945 120.400 0.017 0.000 2.599 193 D HA 0.316 nan 4.640 nan 0.000 0.252 193 D C -2.562 173.813 176.300 0.124 0.000 1.232 193 D CA -0.422 53.615 54.000 0.062 0.000 0.819 193 D CB 4.161 44.989 40.800 0.047 0.000 1.401 193 D HN -0.030 8.351 8.370 0.017 0.000 0.429 194 F N 0.291 120.247 119.950 0.011 0.000 2.569 194 F HA 0.601 nan 4.527 nan 0.000 0.312 194 F C -2.421 173.392 175.800 0.022 0.000 1.109 194 F CA -1.747 56.260 58.000 0.010 0.000 0.919 194 F CB 4.052 43.057 39.000 0.008 0.000 1.211 194 F HN 0.067 8.495 8.300 0.213 0.000 0.446 195 D N 4.502 124.288 120.400 -1.024 0.000 2.583 195 D HA 0.140 nan 4.640 nan 0.000 0.248 195 D C -1.220 174.496 176.300 -0.973 0.000 1.209 195 D CA -1.114 52.432 54.000 -0.757 0.000 0.848 195 D CB 2.246 42.870 40.800 -0.294 0.000 1.431 195 D HN 0.091 7.809 8.370 -1.087 0.000 0.436 196 N N -0.839 117.577 118.700 -0.474 0.000 2.166 196 N HA -0.241 nan 4.740 nan 0.000 0.186 196 N C 0.450 175.852 175.510 -0.180 0.000 1.019 196 N CA 2.402 55.305 53.050 -0.245 0.000 0.856 196 N CB -0.432 38.024 38.487 -0.052 0.000 0.993 196 N HN 0.449 8.659 8.380 -0.284 0.000 0.426 197 A N -0.526 122.197 122.820 -0.162 0.000 1.854 197 A HA -0.156 nan 4.320 nan 0.000 0.214 197 A C 1.565 179.075 177.584 -0.125 0.000 1.192 197 A CA 1.806 53.779 52.037 -0.107 0.000 0.611 197 A CB 0.268 19.220 19.000 -0.081 0.000 0.832 197 A HN 0.073 8.197 8.150 -0.169 -0.075 0.442 198 K N -3.316 116.979 120.400 -0.176 0.000 2.365 198 K HA -0.050 nan 4.320 nan 0.000 0.197 198 K C 0.587 177.091 176.600 -0.161 0.000 1.042 198 K CA -0.008 56.193 56.287 -0.144 0.000 0.987 198 K CB 0.499 32.920 32.500 -0.130 0.000 0.779 198 K HN -0.132 8.352 8.250 -0.214 -0.362 0.484 199 G N -0.224 108.392 108.800 -0.307 0.000 2.552 199 G HA2 -0.380 nan 3.960 nan 0.000 0.265 199 G HA3 -0.380 nan 3.960 nan 0.000 0.265 199 G C -1.296 173.526 174.900 -0.130 0.000 1.234 199 G CA -0.266 44.712 45.100 -0.203 0.000 0.944 199 G HN -0.261 7.642 8.290 -0.434 0.127 0.568 200 L N 1.524 122.841 121.223 0.156 0.000 2.397 200 L HA 0.114 nan 4.340 nan 0.000 0.271 200 L C -0.169 176.721 176.870 0.035 0.000 1.148 200 L CA 0.658 55.588 54.840 0.150 0.000 0.825 200 L CB 0.562 42.718 42.059 0.161 0.000 1.117 200 L HN 0.158 8.511 8.230 0.206 0.000 0.456 201 N N -0.149 118.558 118.700 0.012 0.000 2.859 201 N HA 0.267 nan 4.740 nan 0.000 0.250 201 N C -2.389 173.100 175.510 -0.035 0.000 1.341 201 N CA -0.454 52.586 53.050 -0.017 0.000 0.881 201 N CB 3.243 41.707 38.487 -0.038 0.000 1.516 201 N HN 0.066 8.464 8.380 0.030 0.000 0.503 202 V N -1.099 118.777 119.914 -0.063 0.000 2.459 202 V HA 0.367 nan 4.120 nan 0.000 0.295 202 V C -0.524 175.413 176.094 -0.262 0.000 1.029 202 V CA -1.066 61.136 62.300 -0.163 0.000 0.874 202 V CB 0.501 32.214 31.823 -0.183 0.000 0.985 202 V HN 0.375 8.543 8.190 -0.036 0.000 0.438 203 K N 5.341 125.568 120.400 -0.289 0.000 2.156 203 K HA 0.461 nan 4.320 nan 0.000 0.254 203 K C -1.380 174.898 176.600 -0.537 0.000 0.950 203 K CA -1.763 54.322 56.287 -0.337 0.000 0.849 203 K CB 2.681 35.071 32.500 -0.182 0.000 1.100 203 K HN 0.597 8.733 8.250 -0.189 0.000 0.434 204 H N 0.620 119.483 119.070 -0.345 0.000 2.529 204 H HA 0.493 nan 4.556 nan 0.000 0.348 204 H C -0.877 174.179 175.328 -0.454 0.000 1.079 204 H CA -1.019 54.887 56.048 -0.235 0.000 1.198 204 H CB 2.424 32.112 29.762 -0.122 0.000 1.521 204 H HN 0.233 8.316 8.280 -0.329 0.000 0.514 205 Y N 1.896 122.238 120.300 0.069 0.000 2.326 205 Y HA 0.136 nan 4.550 nan 0.000 0.329 205 Y C -1.324 174.596 175.900 0.033 0.000 0.973 205 Y CA -1.565 56.547 58.100 0.020 0.000 1.162 205 Y CB 2.294 40.718 38.460 -0.061 0.000 1.147 205 Y HN 0.903 9.327 8.280 0.241 0.000 0.456 206 K N 4.426 124.911 120.400 0.141 0.000 2.436 206 K HA 0.071 nan 4.320 nan 0.000 0.275 206 K C -0.689 175.971 176.600 0.100 0.000 0.999 206 K CA 0.612 56.962 56.287 0.105 0.000 0.980 206 K CB 0.576 33.111 32.500 0.059 0.000 0.919 206 K HN 0.419 8.729 8.250 0.100 0.000 0.484 207 I N 6.425 127.058 120.570 0.105 0.000 2.382 207 I HA 0.193 nan 4.170 nan 0.000 0.285 207 I C -1.097 175.064 176.117 0.073 0.000 1.007 207 I CA -0.987 60.375 61.300 0.104 0.000 1.142 207 I CB 1.108 39.214 38.000 0.176 0.000 1.289 207 I HN 0.712 8.910 8.210 0.134 0.092 0.453 208 R N 7.254 127.628 120.500 -0.210 0.000 2.459 208 R HA 0.224 nan 4.340 nan 0.000 0.281 208 R C -1.580 174.668 176.300 -0.087 0.000 1.050 208 R CA -1.332 54.600 56.100 -0.279 0.000 1.055 208 R CB 1.247 31.098 30.300 -0.748 0.000 1.045 208 R HN 0.320 8.327 8.270 -0.439 0.000 0.495 209 K N 1.977 122.375 120.400 -0.002 0.000 2.235 209 K HA 0.394 nan 4.320 nan 0.000 0.266 209 K C -0.683 175.856 176.600 -0.102 0.000 0.980 209 K CA -1.134 55.074 56.287 -0.132 0.000 0.849 209 K CB 0.587 33.072 32.500 -0.025 0.000 1.098 209 K HN 0.067 8.316 8.250 -0.002 0.000 0.445 210 L N 6.857 128.000 121.223 -0.134 0.000 2.399 210 L HA 0.167 nan 4.340 nan 0.000 0.266 210 L C 1.494 178.326 176.870 -0.063 0.000 1.114 210 L CA -0.356 54.472 54.840 -0.019 0.000 0.804 210 L CB 0.859 42.925 42.059 0.012 0.000 1.146 210 L HN 0.777 8.719 8.230 -0.298 0.109 0.451 211 D N 2.375 122.763 120.400 -0.020 0.000 2.182 211 D HA -0.215 nan 4.640 nan 0.000 0.201 211 D C 0.793 177.073 176.300 -0.033 0.000 0.986 211 D CA 2.876 56.862 54.000 -0.023 0.000 0.847 211 D CB -0.304 40.492 40.800 -0.007 0.000 0.942 211 D HN 0.456 8.830 8.370 0.006 0.000 0.467 212 S N -3.405 112.272 115.700 -0.037 0.000 2.607 212 S HA -0.102 nan 4.470 nan 0.000 0.224 212 S C 0.541 175.109 174.600 -0.053 0.000 0.969 212 S CA 0.443 58.623 58.200 -0.034 0.000 0.927 212 S CB 0.827 64.012 63.200 -0.026 0.000 0.772 212 S HN -0.090 8.184 8.310 -0.032 0.017 0.533 213 G N 1.822 110.557 108.800 -0.108 0.000 2.481 213 G HA2 -0.217 nan 3.960 nan 0.000 0.200 213 G HA3 -0.217 nan 3.960 nan 0.000 0.200 213 G C -0.824 173.871 174.900 -0.343 0.000 1.012 213 G CA -0.059 44.952 45.100 -0.149 0.000 0.676 213 G HN 0.126 8.162 8.290 -0.124 0.179 0.488 214 G N -0.689 107.948 108.800 -0.271 0.000 2.553 214 G HA2 0.389 nan 3.960 nan 0.000 0.278 214 G HA3 0.389 nan 3.960 nan 0.000 0.278 214 G C -1.976 172.563 174.900 -0.603 0.000 1.349 214 G CA -0.817 44.124 45.100 -0.265 0.000 1.037 214 G HN -0.579 7.620 8.290 -0.153 0.000 0.508 215 F N -3.715 116.390 119.950 0.258 0.000 2.626 215 F HA 0.890 nan 4.527 nan 0.000 0.311 215 F C -1.793 174.257 175.800 0.417 0.000 1.088 215 F CA -1.138 57.020 58.000 0.264 0.000 0.949 215 F CB 4.801 43.939 39.000 0.231 0.000 1.322 215 F HN 0.203 8.724 8.300 0.368 0.000 0.461 216 Y N -5.286 115.284 120.300 0.449 0.000 2.641 216 Y HA 0.456 nan 4.550 nan 0.000 0.333 216 Y C -2.558 173.526 175.900 0.306 0.000 1.174 216 Y CA -0.749 57.572 58.100 0.370 0.000 1.057 216 Y CB 2.182 40.757 38.460 0.193 0.000 1.322 216 Y HN 0.434 8.811 8.280 0.162 0.000 0.457 217 I N -0.301 120.565 120.570 0.493 0.000 4.197 217 I HA 0.319 nan 4.170 nan 0.000 0.307 217 I C -0.235 176.140 176.117 0.430 0.000 1.236 217 I CA 0.291 61.787 61.300 0.327 0.000 1.321 217 I CB 1.943 40.032 38.000 0.149 0.000 1.309 217 I HN 0.545 9.129 8.210 0.622 0.000 0.450 218 T N -3.591 111.228 114.554 0.442 0.000 2.831 218 T HA 0.413 nan 4.350 nan 0.000 0.287 218 T C -0.801 173.981 174.700 0.138 0.000 1.070 218 T CA -1.444 60.827 62.100 0.284 0.000 1.010 218 T CB 2.284 71.282 68.868 0.218 0.000 1.264 218 T HN -0.599 7.933 8.240 0.486 0.000 0.532 219 S N -1.918 113.788 115.700 0.011 0.000 2.522 219 S HA -0.064 nan 4.470 nan 0.000 0.227 219 S C 0.988 175.538 174.600 -0.083 0.000 0.986 219 S CA 1.287 59.428 58.200 -0.099 0.000 0.929 219 S CB 0.125 63.274 63.200 -0.086 0.000 0.769 219 S HN 0.261 8.599 8.310 0.046 0.000 0.529 220 R N 2.257 122.740 120.500 -0.028 0.000 2.066 220 R HA -0.146 nan 4.340 nan 0.000 0.232 220 R C 0.048 176.251 176.300 -0.161 0.000 1.131 220 R CA 1.838 57.904 56.100 -0.056 0.000 0.955 220 R CB 0.736 31.044 30.300 0.012 0.000 0.851 220 R HN -0.397 7.840 8.270 0.033 0.053 0.432 221 T N -4.328 110.088 114.554 -0.231 0.000 2.909 221 T HA 0.289 nan 4.350 nan 0.000 0.299 221 T C -2.361 171.964 174.700 -0.626 0.000 1.073 221 T CA -1.190 60.586 62.100 -0.540 0.000 0.999 221 T CB 2.394 70.711 68.868 -0.919 0.000 1.098 221 T HN -0.409 7.768 8.240 -0.107 0.000 0.477 222 Q N -0.161 119.156 119.800 -0.806 0.000 2.433 222 Q HA 0.694 nan 4.340 nan 0.000 0.279 222 Q C -1.277 174.171 176.000 -0.920 0.000 1.105 222 Q CA -1.396 54.049 55.803 -0.597 0.000 0.815 222 Q CB 2.886 31.514 28.738 -0.183 0.000 1.403 222 Q HN -0.045 7.781 8.270 -0.739 0.000 0.435 223 F N -1.705 118.298 119.950 0.089 0.000 2.565 223 F HA 0.371 nan 4.527 nan 0.000 0.313 223 F C -0.106 175.788 175.800 0.156 0.000 1.091 223 F CA -0.935 57.123 58.000 0.097 0.000 0.915 223 F CB 2.776 41.850 39.000 0.124 0.000 1.208 223 F HN 0.511 8.969 8.300 0.264 0.000 0.453 224 N N 1.183 120.050 118.700 0.279 0.000 2.494 224 N HA -0.135 nan 4.740 nan 0.000 0.182 224 N C -1.328 174.356 175.510 0.291 0.000 1.076 224 N CA 1.882 55.055 53.050 0.206 0.000 0.908 224 N CB 0.542 39.108 38.487 0.131 0.000 0.967 224 N HN 0.597 9.131 8.380 0.257 0.000 0.449 225 S N -5.012 110.919 115.700 0.386 0.000 2.638 225 S HA 0.199 nan 4.470 nan 0.000 0.274 225 S C -0.649 174.127 174.600 0.293 0.000 1.157 225 S CA -1.467 56.968 58.200 0.392 0.000 0.826 225 S CB 3.279 66.609 63.200 0.218 0.000 1.139 225 S HN -0.944 7.591 8.310 0.395 0.012 0.474 226 L N 0.581 121.788 121.223 -0.027 0.000 2.240 226 L HA -0.133 nan 4.340 nan 0.000 0.211 226 L C 0.700 177.465 176.870 -0.176 0.000 1.106 226 L CA 2.741 57.344 54.840 -0.395 0.000 0.793 226 L CB 0.059 41.655 42.059 -0.772 0.000 0.927 226 L HN 0.538 8.786 8.230 0.030 0.000 0.446 227 Q N -1.928 117.903 119.800 0.052 0.000 2.123 227 Q HA -0.338 nan 4.340 nan 0.000 0.199 227 Q C 2.243 178.246 176.000 0.004 0.000 0.966 227 Q CA 3.426 59.330 55.803 0.169 0.000 0.845 227 Q CB -0.889 28.011 28.738 0.269 0.000 0.907 227 Q HN 0.165 8.483 8.270 0.080 0.000 0.439 228 Q N -0.096 119.715 119.800 0.017 0.000 2.124 228 Q HA -0.302 nan 4.340 nan 0.000 0.202 228 Q C 2.462 178.293 176.000 -0.282 0.000 0.977 228 Q CA 2.904 58.717 55.803 0.015 0.000 0.850 228 Q CB -0.299 28.552 28.738 0.188 0.000 0.901 228 Q HN -0.627 7.687 8.270 0.073 0.000 0.429 229 L N -0.207 120.646 121.223 -0.617 0.000 1.990 229 L HA -0.430 nan 4.340 nan 0.000 0.213 229 L C 1.445 177.957 176.870 -0.598 0.000 1.072 229 L CA 3.627 57.730 54.840 -1.228 0.000 0.755 229 L CB -0.086 41.545 42.059 -0.714 0.000 0.889 229 L HN -0.620 7.413 8.230 -0.328 0.000 0.432 230 V N -1.821 117.790 119.914 -0.505 0.000 2.295 230 V HA -0.533 nan 4.120 nan 0.000 0.246 230 V C 1.928 177.814 176.094 -0.346 0.000 1.049 230 V CA 4.010 65.979 62.300 -0.550 0.000 1.024 230 V CB -1.140 30.075 31.823 -1.013 0.000 0.648 230 V HN -0.556 7.328 8.190 -0.509 0.000 0.447 231 A N -0.539 122.156 122.820 -0.208 0.000 1.883 231 A HA -0.337 nan 4.320 nan 0.000 0.217 231 A C 1.633 179.149 177.584 -0.113 0.000 1.186 231 A CA 3.170 55.148 52.037 -0.098 0.000 0.624 231 A CB -0.679 18.319 19.000 -0.003 0.000 0.822 231 A HN 0.183 8.109 8.150 -0.195 0.107 0.444 232 Y N -0.361 119.806 120.300 -0.222 0.000 2.081 232 Y HA -0.507 nan 4.550 nan 0.000 0.280 232 Y C 2.003 177.745 175.900 -0.263 0.000 1.163 232 Y CA 4.126 62.112 58.100 -0.190 0.000 1.135 232 Y CB 0.198 38.564 38.460 -0.156 0.000 0.970 232 Y HN 0.033 8.173 8.280 -0.048 0.111 0.498 233 Y N -4.039 116.151 120.300 -0.183 0.000 2.583 233 Y HA -0.281 nan 4.550 nan 0.000 0.293 233 Y C 2.546 178.215 175.900 -0.386 0.000 1.157 233 Y CA 2.853 60.788 58.100 -0.274 0.000 1.315 233 Y CB -0.792 37.505 38.460 -0.271 0.000 1.021 233 Y HN 0.136 8.384 8.280 -0.053 0.000 0.536 234 S N 0.201 115.740 115.700 -0.267 0.000 2.428 234 S HA -0.299 nan 4.470 nan 0.000 0.230 234 S C 0.945 175.375 174.600 -0.284 0.000 1.014 234 S CA 3.430 61.474 58.200 -0.259 0.000 0.957 234 S CB -0.260 62.824 63.200 -0.192 0.000 0.784 234 S HN -0.169 7.852 8.310 -0.256 0.136 0.499 235 K N -2.553 117.570 120.400 -0.462 0.000 2.348 235 K HA 0.046 nan 4.320 nan 0.000 0.194 235 K C -0.067 175.968 176.600 -0.943 0.000 1.052 235 K CA -0.390 55.493 56.287 -0.674 0.000 1.004 235 K CB 1.182 33.193 32.500 -0.816 0.000 0.873 235 K HN -0.639 7.176 8.250 -0.497 0.138 0.523 236 H N -0.675 118.149 119.070 -0.411 0.000 3.078 236 H HA 0.216 nan 4.556 nan 0.000 0.319 236 H C -0.785 174.450 175.328 -0.156 0.000 0.995 236 H CA -1.299 54.528 56.048 -0.369 0.000 1.417 236 H CB 1.402 30.765 29.762 -0.665 0.000 1.598 236 H HN -0.570 7.208 8.280 -0.687 0.090 0.515 237 A N 3.636 126.470 122.820 0.024 0.000 1.865 237 A HA -0.213 nan 4.320 nan 0.000 0.217 237 A C -0.544 177.167 177.584 0.211 0.000 1.191 237 A CA 1.967 54.053 52.037 0.082 0.000 0.623 237 A CB 0.410 19.405 19.000 -0.007 0.000 0.826 237 A HN 0.410 8.544 8.150 -0.027 0.000 0.444 238 D N -5.105 115.396 120.400 0.169 0.000 2.704 238 D HA -0.330 nan 4.640 nan 0.000 0.232 238 D C -0.266 176.159 176.300 0.209 0.000 1.183 238 D CA 0.860 54.986 54.000 0.209 0.000 0.647 238 D CB -1.582 39.405 40.800 0.313 0.000 1.013 238 D HN 0.144 8.579 8.370 0.107 0.000 0.415 239 G N -6.334 102.540 108.800 0.123 0.000 2.279 239 G HA2 -0.368 nan 3.960 nan 0.000 0.223 239 G HA3 -0.368 nan 3.960 nan 0.000 0.223 239 G C -0.367 174.573 174.900 0.067 0.000 1.015 239 G CA -0.237 44.928 45.100 0.108 0.000 0.621 239 G HN -0.224 8.123 8.290 0.095 0.000 0.506 240 L N 0.315 121.502 121.223 -0.060 0.000 2.476 240 L HA -0.105 nan 4.340 nan 0.000 0.264 240 L C 1.412 178.287 176.870 0.008 0.000 1.224 240 L CA -0.028 54.667 54.840 -0.241 0.000 0.821 240 L CB 0.208 41.947 42.059 -0.533 0.000 1.101 240 L HN -0.418 7.646 8.230 -0.013 0.159 0.488 241 C N -2.642 116.734 119.300 0.126 0.000 2.432 241 C HA -0.206 nan 4.460 nan 0.000 0.282 241 C C -0.718 174.364 174.990 0.154 0.000 1.388 241 C CA 0.577 59.683 59.018 0.147 0.000 1.777 241 C CB -0.485 27.356 27.740 0.169 0.000 1.882 241 C HN 0.194 8.559 8.230 0.224 0.000 0.520 242 H N -1.441 117.620 119.070 -0.016 0.000 3.024 242 H HA 0.167 nan 4.556 nan 0.000 0.324 242 H C -1.863 173.418 175.328 -0.078 0.000 1.347 242 H CA -0.593 55.441 56.048 -0.023 0.000 1.182 242 H CB 1.872 31.636 29.762 0.003 0.000 1.889 242 H HN -0.712 7.565 8.280 0.071 0.045 0.528 243 R N 1.211 121.717 120.500 0.010 0.000 2.694 243 R HA 0.091 nan 4.340 nan 0.000 0.268 243 R C -0.403 175.921 176.300 0.040 0.000 1.061 243 R CA 0.052 56.146 56.100 -0.010 0.000 1.133 243 R CB 0.929 31.172 30.300 -0.095 0.000 1.020 243 R HN 0.295 8.314 8.270 -0.418 0.000 0.475 244 L N 3.236 124.319 121.223 -0.234 0.000 2.415 244 L HA -0.145 nan 4.340 nan 0.000 0.269 244 L C -0.216 176.532 176.870 -0.203 0.000 1.244 244 L CA 0.455 54.961 54.840 -0.557 0.000 1.113 244 L CB -2.316 38.967 42.059 -1.294 0.000 1.352 244 L HN 0.264 8.225 8.230 -0.255 0.116 0.433 245 T N -1.972 112.634 114.554 0.086 0.000 2.953 245 T HA 0.105 nan 4.350 nan 0.000 0.247 245 T C 0.770 175.615 174.700 0.242 0.000 1.029 245 T CA 0.511 62.703 62.100 0.153 0.000 1.144 245 T CB 1.144 70.100 68.868 0.146 0.000 0.870 245 T HN -0.404 7.883 8.240 0.107 0.018 0.446 246 T N 5.601 120.299 114.554 0.239 0.000 2.771 246 T HA 0.302 nan 4.350 nan 0.000 0.281 246 T C -1.194 173.525 174.700 0.031 0.000 0.982 246 T CA -0.058 62.124 62.100 0.138 0.000 0.978 246 T CB 1.229 70.127 68.868 0.051 0.000 0.930 246 T HN -0.503 7.867 8.240 0.217 0.000 0.447 247 V N 5.254 125.113 119.914 -0.092 0.000 2.599 247 V HA -0.036 nan 4.120 nan 0.000 0.300 247 V C 0.667 176.627 176.094 -0.225 0.000 1.034 247 V CA 0.425 62.486 62.300 -0.398 0.000 1.115 247 V CB -0.004 31.746 31.823 -0.122 0.000 0.934 247 V HN 0.369 8.583 8.190 0.040 0.000 0.485 248 C N 9.679 128.795 119.300 -0.307 0.000 2.419 248 C HA -0.026 nan 4.460 nan 0.000 0.398 248 C C -1.156 173.865 174.990 0.051 0.000 1.498 248 C CA -0.369 58.545 59.018 -0.174 0.000 1.494 248 C CB -0.708 26.769 27.740 -0.439 0.000 2.485 248 C HN 0.346 8.248 8.230 -0.546 0.000 0.608 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.137 63.100 0.062 0.000 0.800 249 P CB 0.000 31.716 31.700 0.027 0.000 0.726