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 1c28_1_C DATA FIRST_RESID 113 DATA SEQUENCE MYRSAFSVGL ETRVTXXXVP IRFTKIFYNQ QNHYDGSTGK FYCNIPGLYY DATA SEQUENCE FSYHITVXXX DVKVSLFKKD KAVLFTXXXX XXXXXXQASG SVLLHLEVGD DATA SEQUENCE QVWLQXXXXX XXXXXXXXXX NDSTFTGFLL YHD 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 113 M HA 0.000 nan 4.480 nan 0.000 0.227 113 M C 0.000 176.153 176.300 -0.245 0.000 1.140 113 M CA 0.000 55.244 55.300 -0.093 0.000 0.988 113 M CB 0.000 32.528 32.600 -0.120 0.000 1.302 114 Y N -0.714 119.542 120.300 -0.073 0.000 2.528 114 Y HA 0.647 5.197 4.550 0.000 0.000 0.279 114 Y C 0.851 176.775 175.900 0.040 0.000 1.133 114 Y CA 0.516 58.580 58.100 -0.060 0.000 1.047 114 Y CB 0.272 38.690 38.460 -0.070 0.000 1.353 114 Y HN 0.765 nan 8.280 nan 0.000 0.551 115 R N 0.695 121.250 120.500 0.092 0.000 2.534 115 R HA 0.626 4.966 4.340 0.000 0.000 0.301 115 R C -1.282 175.162 176.300 0.241 0.000 0.961 115 R CA -0.317 55.864 56.100 0.134 0.000 0.871 115 R CB 1.967 32.334 30.300 0.112 0.000 1.170 115 R HN 0.324 nan 8.270 nan 0.000 0.446 116 S N 1.460 117.345 115.700 0.309 0.000 2.461 116 S HA 0.606 5.076 4.470 0.000 0.000 0.245 116 S C -1.705 173.218 174.600 0.538 0.000 1.039 116 S CA -0.414 58.111 58.200 0.542 0.000 1.077 116 S CB 0.958 64.679 63.200 0.868 0.000 1.171 116 S HN 0.797 nan 8.310 nan 0.000 0.433 117 A N 3.369 126.503 122.820 0.522 0.000 2.587 117 A HA 1.016 5.336 4.320 0.000 0.000 0.293 117 A C -1.301 176.665 177.584 0.637 0.000 1.087 117 A CA -0.797 51.513 52.037 0.454 0.000 0.692 117 A CB 1.200 20.349 19.000 0.249 0.000 1.291 117 A HN 1.690 nan 8.150 nan 0.000 0.407 118 F N -1.347 118.766 119.950 0.272 0.000 2.703 118 F HA 0.838 5.365 4.527 0.000 0.000 0.308 118 F C -0.752 175.092 175.800 0.074 0.000 1.126 118 F CA -0.569 57.580 58.000 0.248 0.000 0.959 118 F CB 1.378 40.504 39.000 0.210 0.000 1.297 118 F HN 0.730 nan 8.300 nan 0.000 0.441 119 S N 2.101 117.867 115.700 0.110 0.000 2.689 119 S HA 0.735 5.205 4.470 0.000 0.000 0.274 119 S C -1.506 173.262 174.600 0.281 0.000 1.176 119 S CA -0.252 57.959 58.200 0.018 0.000 1.014 119 S CB 1.092 64.338 63.200 0.078 0.000 1.071 119 S HN 1.711 nan 8.310 nan 0.000 0.478 120 V N 1.887 121.914 119.914 0.187 0.000 3.078 120 V HA 1.103 5.224 4.120 0.000 0.000 0.311 120 V C 0.218 176.511 176.094 0.332 0.000 1.138 120 V CA -0.302 62.098 62.300 0.168 0.000 1.007 120 V CB 1.385 33.106 31.823 -0.169 0.000 1.045 120 V HN 0.960 nan 8.190 nan 0.000 0.432 121 G N 1.014 110.041 108.800 0.379 0.000 2.818 121 G HA2 0.670 4.630 3.960 0.000 0.000 0.286 121 G HA3 0.670 4.630 3.960 0.000 0.000 0.286 121 G C -1.773 173.455 174.900 0.548 0.000 1.364 121 G CA -1.024 44.433 45.100 0.596 0.000 0.938 121 G HN 0.660 nan 8.290 nan 0.000 0.490 122 L N 0.234 121.740 121.223 0.471 0.000 2.375 122 L HA 0.451 4.791 4.340 0.000 0.000 0.271 122 L C 0.953 177.908 176.870 0.142 0.000 1.107 122 L CA 0.018 54.992 54.840 0.222 0.000 0.806 122 L CB 1.306 43.450 42.059 0.141 0.000 1.146 122 L HN 0.762 nan 8.230 nan 0.000 0.447 123 E N 0.568 120.813 120.200 0.075 0.000 2.660 123 E HA 0.172 4.522 4.350 0.000 0.000 0.216 123 E C -0.225 176.395 176.600 0.034 0.000 0.986 123 E CA 0.025 56.457 56.400 0.054 0.000 1.037 123 E CB 1.035 30.758 29.700 0.037 0.000 1.041 123 E HN 0.671 nan 8.360 nan 0.000 0.480 124 T N -1.178 113.390 114.554 0.023 0.000 2.677 124 T HA 0.273 4.623 4.350 0.000 0.000 0.305 124 T C -0.967 173.732 174.700 -0.002 0.000 1.569 124 T CA -0.682 61.423 62.100 0.009 0.000 0.984 124 T CB 1.317 70.182 68.868 -0.005 0.000 1.629 124 T HN -0.109 nan 8.240 nan 0.000 0.494 125 R N -0.017 120.481 120.500 -0.004 0.000 2.568 125 R HA 0.660 5.000 4.340 0.000 0.000 0.206 125 R C -0.353 175.928 176.300 -0.032 0.000 1.178 125 R CA -0.056 56.039 56.100 -0.008 0.000 1.040 125 R CB -0.150 30.152 30.300 0.003 0.000 1.562 125 R HN 0.628 nan 8.270 nan 0.000 0.512 126 V N 1.143 121.042 119.914 -0.026 0.000 4.394 126 V HA -0.226 3.894 4.120 0.000 0.000 0.413 126 V C -0.841 175.216 176.094 -0.061 0.000 0.674 126 V CA 1.138 63.416 62.300 -0.036 0.000 1.706 126 V CB -1.719 30.079 31.823 -0.041 0.000 2.080 126 V HN 1.005 nan 8.190 nan 0.000 0.482 132 P HA 0.179 nan 4.420 nan 0.000 0.265 132 P C -0.432 176.816 177.300 -0.087 0.000 1.187 132 P CA -0.012 62.977 63.100 -0.184 0.000 0.766 132 P CB 0.295 31.662 31.700 -0.556 0.000 0.820 133 I N 3.841 124.403 120.570 -0.012 0.000 2.396 133 I HA 0.113 4.283 4.170 0.000 0.000 0.289 133 I C 1.150 177.181 176.117 -0.144 0.000 1.056 133 I CA 0.025 61.211 61.300 -0.189 0.000 1.365 133 I CB -0.265 37.491 38.000 -0.406 0.000 1.407 133 I HN 0.232 nan 8.210 nan 0.000 0.509 134 R N 6.334 126.741 120.500 -0.155 0.000 2.235 134 R HA 0.319 4.659 4.340 0.000 0.000 0.338 134 R C -0.985 175.321 176.300 0.011 0.000 1.087 134 R CA -0.364 55.754 56.100 0.031 0.000 0.948 134 R CB 0.231 30.535 30.300 0.007 0.000 1.099 134 R HN 0.255 nan 8.270 nan 0.000 0.483 135 F N 1.135 121.274 119.950 0.314 0.000 2.424 135 F HA 0.106 4.633 4.527 0.000 0.000 0.356 135 F C 1.772 177.707 175.800 0.225 0.000 1.110 135 F CA -0.213 57.925 58.000 0.231 0.000 1.161 135 F CB 1.463 40.589 39.000 0.209 0.000 1.115 135 F HN 0.453 nan 8.300 nan 0.000 0.507 136 T N -1.436 113.276 114.554 0.262 0.000 3.023 136 T HA 0.105 4.455 4.350 0.000 0.000 0.253 136 T C 0.500 175.254 174.700 0.090 0.000 1.038 136 T CA -0.403 61.804 62.100 0.179 0.000 0.962 136 T CB -0.021 68.908 68.868 0.102 0.000 1.018 136 T HN 0.395 nan 8.240 nan 0.000 0.521 137 K N 2.107 122.537 120.400 0.050 0.000 2.276 137 K HA 0.361 4.681 4.320 0.000 0.000 0.285 137 K C -0.809 175.630 176.600 -0.267 0.000 1.062 137 K CA -0.728 55.471 56.287 -0.147 0.000 0.918 137 K CB 0.308 32.677 32.500 -0.218 0.000 1.055 137 K HN 0.149 nan 8.250 nan 0.000 0.477 138 I N 6.802 127.220 120.570 -0.254 0.000 2.312 138 I HA 0.111 4.281 4.170 0.000 0.000 0.290 138 I C 0.324 176.301 176.117 -0.233 0.000 1.008 138 I CA -0.251 60.951 61.300 -0.162 0.000 1.226 138 I CB 0.455 38.446 38.000 -0.015 0.000 1.371 138 I HN 0.729 nan 8.210 nan 0.000 0.468 139 F N 5.294 125.307 119.950 0.105 0.000 2.317 139 F HA 0.083 4.610 4.527 0.000 0.000 0.290 139 F C 0.437 176.350 175.800 0.189 0.000 1.075 139 F CA 0.378 58.446 58.000 0.114 0.000 1.380 139 F CB 0.250 39.303 39.000 0.087 0.000 1.093 139 F HN 0.347 nan 8.300 nan 0.000 0.524 140 Y N 0.053 120.477 120.300 0.207 0.000 2.436 140 Y HA 0.393 4.943 4.550 0.000 0.000 0.327 140 Y C -1.088 174.912 175.900 0.167 0.000 1.138 140 Y CA -1.532 56.652 58.100 0.140 0.000 1.042 140 Y CB 1.266 39.787 38.460 0.101 0.000 1.302 140 Y HN -0.061 nan 8.280 nan 0.000 0.439 141 N N 3.905 122.361 118.700 -0.406 0.000 2.657 141 N HA 0.047 4.787 4.740 0.000 0.000 0.234 141 N C -0.003 175.278 175.510 -0.382 0.000 1.433 141 N CA 0.049 52.999 53.050 -0.167 0.000 1.078 141 N CB 0.371 38.917 38.487 0.099 0.000 1.508 141 N HN 0.859 nan 8.380 nan 0.000 0.547 142 Q N -0.103 119.167 119.800 -0.884 0.000 2.170 142 Q HA -0.067 4.273 4.340 0.000 0.000 0.203 142 Q C 1.254 177.106 176.000 -0.246 0.000 0.976 142 Q CA 1.669 57.157 55.803 -0.526 0.000 0.858 142 Q CB 0.326 28.749 28.738 -0.526 0.000 0.907 142 Q HN 0.481 nan 8.270 nan 0.000 0.433 143 Q N -0.665 118.988 119.800 -0.246 0.000 2.280 143 Q HA 0.009 4.349 4.340 0.000 0.000 0.201 143 Q C -0.335 175.511 176.000 -0.257 0.000 0.890 143 Q CA 0.424 56.037 55.803 -0.316 0.000 0.947 143 Q CB -0.379 28.023 28.738 -0.560 0.000 1.081 143 Q HN 0.504 nan 8.270 nan 0.000 0.502 144 N N 0.679 119.322 118.700 -0.094 0.000 2.708 144 N HA -0.234 4.506 4.740 0.000 0.000 0.249 144 N C -0.194 175.415 175.510 0.166 0.000 1.097 144 N CA 0.339 53.412 53.050 0.037 0.000 0.710 144 N CB -0.339 38.158 38.487 0.017 0.000 1.032 144 N HN 0.332 nan 8.380 nan 0.000 0.551 145 H N -1.012 118.145 119.070 0.145 0.000 2.502 145 H HA 0.009 4.565 4.556 0.000 0.000 0.283 145 H C 0.074 175.414 175.328 0.019 0.000 1.015 145 H CA 0.798 56.892 56.048 0.077 0.000 1.298 145 H CB -0.149 29.738 29.762 0.208 0.000 1.411 145 H HN 0.463 nan 8.280 nan 0.000 0.556 146 Y N 1.806 122.192 120.300 0.144 0.000 2.316 146 Y HA 0.259 4.809 4.550 0.000 0.000 0.331 146 Y C -0.327 175.582 175.900 0.015 0.000 1.083 146 Y CA -1.041 57.035 58.100 -0.040 0.000 1.206 146 Y CB 0.701 39.056 38.460 -0.174 0.000 1.195 146 Y HN -0.090 nan 8.280 nan 0.000 0.497 147 D N 4.246 124.125 120.400 -0.868 0.000 2.392 147 D HA 0.222 4.862 4.640 0.000 0.000 0.228 147 D C 0.863 176.708 176.300 -0.759 0.000 1.074 147 D CA 0.077 53.731 54.000 -0.577 0.000 0.838 147 D CB 1.551 42.142 40.800 -0.349 0.000 1.067 147 D HN 0.970 nan 8.370 nan 0.000 0.511 148 G N 2.143 110.752 108.800 -0.317 0.000 2.443 148 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 148 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 148 G C 1.476 176.355 174.900 -0.034 0.000 1.131 148 G CA 1.021 46.129 45.100 0.014 0.000 0.775 148 G HN 0.536 nan 8.290 nan 0.000 0.547 149 S N 0.702 116.345 115.700 -0.096 0.000 2.383 149 S HA -0.138 4.332 4.470 0.000 0.000 0.227 149 S C 2.237 176.765 174.600 -0.120 0.000 1.026 149 S CA 2.110 60.257 58.200 -0.088 0.000 0.981 149 S CB -0.618 62.527 63.200 -0.092 0.000 0.818 149 S HN 0.477 nan 8.310 nan 0.000 0.472 150 T N -3.717 110.730 114.554 -0.178 0.000 2.990 150 T HA 0.518 4.868 4.350 0.000 0.000 0.249 150 T C 1.639 176.214 174.700 -0.208 0.000 1.039 150 T CA 0.653 62.625 62.100 -0.214 0.000 1.036 150 T CB -0.153 68.567 68.868 -0.247 0.000 0.994 150 T HN 1.265 nan 8.240 nan 0.000 0.489 151 G N 1.209 109.909 108.800 -0.168 0.000 2.148 151 G HA2 -0.239 3.721 3.960 0.000 0.000 0.254 151 G HA3 -0.239 3.721 3.960 0.000 0.000 0.254 151 G C -0.130 174.861 174.900 0.152 0.000 0.981 151 G CA 0.257 45.411 45.100 0.089 0.000 0.670 151 G HN 0.683 nan 8.290 nan 0.000 0.528 152 K N -0.595 119.736 120.400 -0.117 0.000 2.164 152 K HA 0.679 5.000 4.320 0.000 0.000 0.258 152 K C -0.304 176.303 176.600 0.012 0.000 0.951 152 K CA -0.992 55.348 56.287 0.088 0.000 0.844 152 K CB 1.180 33.654 32.500 -0.042 0.000 1.099 152 K HN 0.179 nan 8.250 nan 0.000 0.435 153 F N 2.976 122.978 119.950 0.087 0.000 2.394 153 F HA 0.330 4.857 4.527 0.000 0.000 0.340 153 F C -1.126 174.719 175.800 0.075 0.000 1.105 153 F CA -0.651 57.316 58.000 -0.054 0.000 1.124 153 F CB 0.517 39.441 39.000 -0.127 0.000 1.145 153 F HN 0.489 nan 8.300 nan 0.000 0.505 154 Y N 6.886 126.556 120.300 -1.050 0.000 2.328 154 Y HA 0.373 4.923 4.550 0.000 0.000 0.337 154 Y C -0.448 174.794 175.900 -1.097 0.000 0.966 154 Y CA -1.061 56.563 58.100 -0.794 0.000 1.136 154 Y CB 0.776 38.954 38.460 -0.470 0.000 1.170 154 Y HN 0.929 nan 8.280 nan 0.000 0.470 155 C N 7.770 126.525 119.300 -0.909 0.000 2.624 155 C HA 0.179 4.639 4.460 0.000 0.000 0.397 155 C C 0.842 175.658 174.990 -0.291 0.000 1.331 155 C CA -0.011 58.693 59.018 -0.524 0.000 1.716 155 C CB -1.072 26.458 27.740 -0.351 0.000 2.452 155 C HN 1.017 nan 8.230 nan 0.000 0.586 156 N N 3.836 122.455 118.700 -0.136 0.000 2.250 156 N HA 0.255 4.995 4.740 0.000 0.000 0.190 156 N C -0.446 175.115 175.510 0.086 0.000 1.116 156 N CA 0.435 53.462 53.050 -0.039 0.000 0.881 156 N CB 0.449 38.772 38.487 -0.274 0.000 1.006 156 N HN 0.655 nan 8.380 nan 0.000 0.491 157 I N 1.934 122.620 120.570 0.193 0.000 2.478 157 I HA 0.346 4.516 4.170 0.000 0.000 0.287 157 I C -2.749 173.548 176.117 0.300 0.000 1.042 157 I CA -2.027 59.422 61.300 0.248 0.000 1.067 157 I CB 2.646 40.826 38.000 0.299 0.000 1.233 157 I HN -0.344 nan 8.210 nan 0.000 0.431 158 P HA 0.486 nan 4.420 nan 0.000 0.278 158 P C 0.000 177.426 177.300 0.210 0.000 1.238 158 P CA -0.009 63.193 63.100 0.171 0.000 0.794 158 P CB 1.244 33.038 31.700 0.157 0.000 0.955 159 G N 1.071 109.916 108.800 0.075 0.000 2.345 159 G HA2 0.144 4.104 3.960 0.000 0.000 0.285 159 G HA3 0.144 4.104 3.960 0.000 0.000 0.285 159 G C -2.031 172.949 174.900 0.134 0.000 1.297 159 G CA -0.760 44.432 45.100 0.152 0.000 0.875 159 G HN 0.561 nan 8.290 nan 0.000 0.506 160 L N 0.669 121.989 121.223 0.161 0.000 2.275 160 L HA 0.672 5.012 4.340 0.000 0.000 0.288 160 L C -0.972 175.858 176.870 -0.067 0.000 1.046 160 L CA -0.716 54.217 54.840 0.154 0.000 0.805 160 L CB 0.783 42.938 42.059 0.161 0.000 1.193 160 L HN 0.577 nan 8.230 nan 0.000 0.426 161 Y N 3.277 123.553 120.300 -0.041 0.000 2.468 161 Y HA 0.307 4.857 4.550 0.000 0.000 0.342 161 Y C -0.570 175.086 175.900 -0.406 0.000 1.021 161 Y CA -0.538 57.393 58.100 -0.282 0.000 1.079 161 Y CB 1.738 40.013 38.460 -0.307 0.000 1.226 161 Y HN 0.390 nan 8.280 nan 0.000 0.460 162 Y N 3.074 122.856 120.300 -0.863 0.000 2.335 162 Y HA 0.642 5.192 4.550 0.000 0.000 0.338 162 Y C -1.889 173.312 175.900 -1.164 0.000 0.977 162 Y CA -1.589 55.987 58.100 -0.874 0.000 1.114 162 Y CB 0.560 38.380 38.460 -1.067 0.000 1.182 162 Y HN 0.462 nan 8.280 nan 0.000 0.463 163 F N 3.426 122.809 119.950 -0.946 0.000 2.520 163 F HA 0.623 5.150 4.527 0.000 0.000 0.322 163 F C -0.128 175.221 175.800 -0.753 0.000 1.103 163 F CA -0.696 56.911 58.000 -0.654 0.000 0.926 163 F CB 2.302 41.168 39.000 -0.223 0.000 1.154 163 F HN 0.391 nan 8.300 nan 0.000 0.453 164 S N 2.640 118.155 115.700 -0.308 0.000 2.546 164 S HA 0.742 5.212 4.470 0.000 0.000 0.272 164 S C -1.859 172.710 174.600 -0.052 0.000 1.140 164 S CA -0.548 57.474 58.200 -0.298 0.000 0.920 164 S CB 0.819 63.866 63.200 -0.255 0.000 1.083 164 S HN 0.557 nan 8.310 nan 0.000 0.476 165 Y N 1.216 121.376 120.300 -0.233 0.000 2.544 165 Y HA 0.713 5.263 4.550 0.000 0.000 0.342 165 Y C -1.102 174.590 175.900 -0.347 0.000 1.062 165 Y CA -1.016 57.002 58.100 -0.136 0.000 1.023 165 Y CB 1.119 39.619 38.460 0.068 0.000 1.308 165 Y HN 0.573 nan 8.280 nan 0.000 0.457 166 H N 5.144 124.363 119.070 0.248 0.000 2.991 166 H HA 0.460 5.016 4.556 0.000 0.000 0.304 166 H C -1.217 174.266 175.328 0.260 0.000 1.040 166 H CA -0.534 55.612 56.048 0.163 0.000 1.410 166 H CB 1.576 31.386 29.762 0.080 0.000 1.529 166 H HN 0.562 nan 8.280 nan 0.000 0.509 167 I N 2.787 123.587 120.570 0.383 0.000 2.433 167 I HA 0.162 4.332 4.170 0.000 0.000 0.292 167 I C 0.616 176.870 176.117 0.229 0.000 1.001 167 I CA -0.460 61.035 61.300 0.326 0.000 1.119 167 I CB 1.978 40.171 38.000 0.321 0.000 1.289 167 I HN 0.307 nan 8.210 nan 0.000 0.438 168 T N 6.183 120.849 114.554 0.186 0.000 2.753 168 T HA 0.562 4.912 4.350 0.000 0.000 0.297 168 T C 0.247 175.009 174.700 0.103 0.000 0.981 168 T CA -0.429 61.751 62.100 0.132 0.000 0.956 168 T CB 1.115 70.052 68.868 0.114 0.000 0.936 168 T HN 0.487 nan 8.240 nan 0.000 0.463 174 V N 1.176 121.114 119.914 0.039 0.000 2.547 174 V HA 0.696 4.816 4.120 0.000 0.000 0.299 174 V C -0.386 175.747 176.094 0.066 0.000 1.040 174 V CA -0.725 61.605 62.300 0.050 0.000 0.913 174 V CB 1.728 33.582 31.823 0.051 0.000 0.992 174 V HN 0.176 nan 8.190 nan 0.000 0.449 175 K N 2.945 123.394 120.400 0.082 0.000 2.471 175 K HA 0.700 5.020 4.320 0.000 0.000 0.252 175 K C -1.385 175.301 176.600 0.144 0.000 0.938 175 K CA -0.660 55.697 56.287 0.117 0.000 0.796 175 K CB 2.098 34.666 32.500 0.113 0.000 1.161 175 K HN 0.356 nan 8.250 nan 0.000 0.425 176 V N 1.737 121.738 119.914 0.146 0.000 2.481 176 V HA 0.384 4.504 4.120 0.000 0.000 0.286 176 V C -0.181 175.954 176.094 0.068 0.000 1.042 176 V CA -0.480 61.877 62.300 0.095 0.000 0.928 176 V CB 1.568 33.435 31.823 0.073 0.000 0.986 176 V HN 0.860 nan 8.190 nan 0.000 0.462 177 S N 4.889 120.584 115.700 -0.008 0.000 2.526 177 S HA 0.602 5.072 4.470 0.000 0.000 0.293 177 S C -0.907 173.541 174.600 -0.254 0.000 1.092 177 S CA -0.552 57.549 58.200 -0.164 0.000 0.980 177 S CB 1.826 64.939 63.200 -0.146 0.000 1.048 177 S HN 0.594 nan 8.310 nan 0.000 0.483 178 L N 3.246 124.231 121.223 -0.398 0.000 2.282 178 L HA 0.602 4.942 4.340 0.000 0.000 0.288 178 L C -1.834 174.733 176.870 -0.504 0.000 1.033 178 L CA -0.361 54.222 54.840 -0.428 0.000 0.807 178 L CB 0.520 42.395 42.059 -0.307 0.000 1.209 178 L HN 0.621 nan 8.230 nan 0.000 0.423 179 F N 4.578 124.015 119.950 -0.855 0.000 2.469 179 F HA 0.459 4.986 4.527 0.000 0.000 0.332 179 F C 0.215 175.447 175.800 -0.947 0.000 1.103 179 F CA -0.513 56.865 58.000 -1.037 0.000 0.979 179 F CB 1.673 39.578 39.000 -1.825 0.000 1.137 179 F HN 0.354 nan 8.300 nan 0.000 0.463 180 K N 4.224 124.313 120.400 -0.517 0.000 2.292 180 K HA 0.392 4.712 4.320 0.000 0.000 0.257 180 K C 0.140 176.607 176.600 -0.222 0.000 0.940 180 K CA -0.469 55.613 56.287 -0.342 0.000 0.811 180 K CB 0.994 33.339 32.500 -0.258 0.000 1.120 180 K HN 0.597 nan 8.250 nan 0.000 0.428 181 K N 1.735 122.085 120.400 -0.083 0.000 11.112 181 K HA -0.238 4.082 4.320 0.000 0.000 0.520 181 K C -0.270 176.461 176.600 0.217 0.000 0.409 181 K CA 2.161 58.484 56.287 0.059 0.000 1.888 181 K CB -1.096 31.411 32.500 0.012 0.000 0.791 181 K HN 0.915 nan 8.250 nan 0.000 1.246 182 D N 0.768 121.266 120.400 0.163 0.000 2.936 182 D HA 0.168 4.808 4.640 0.000 0.000 0.297 182 D C -0.968 175.507 176.300 0.292 0.000 1.677 182 D CA 0.089 54.309 54.000 0.366 0.000 0.821 182 D CB 0.672 41.652 40.800 0.299 0.000 1.358 182 D HN 0.215 nan 8.370 nan 0.000 0.448 183 K N 0.267 120.660 120.400 -0.011 0.000 2.477 183 K HA 0.747 5.067 4.320 0.000 0.000 0.255 183 K C -0.668 175.311 176.600 -1.036 0.000 0.952 183 K CA -0.798 55.277 56.287 -0.354 0.000 0.826 183 K CB 2.622 34.992 32.500 -0.216 0.000 1.331 183 K HN -0.055 nan 8.250 nan 0.000 0.437 184 A N 1.692 123.701 122.820 -1.352 0.000 2.362 184 A HA 0.274 4.594 4.320 0.000 0.000 0.276 184 A C 0.712 177.746 177.584 -0.915 0.000 1.153 184 A CA -0.393 50.719 52.037 -1.542 0.000 0.813 184 A CB 0.283 18.332 19.000 -1.585 0.000 1.081 184 A HN 0.516 nan 8.150 nan 0.000 0.507 185 V N 3.219 122.680 119.914 -0.754 0.000 2.672 185 V HA 0.130 4.250 4.120 0.000 0.000 0.242 185 V C 0.632 176.472 176.094 -0.424 0.000 1.059 185 V CA 0.972 62.996 62.300 -0.459 0.000 1.081 185 V CB -0.395 31.227 31.823 -0.336 0.000 0.752 185 V HN 0.688 nan 8.190 nan 0.000 0.472 186 L N -0.504 120.419 121.223 -0.499 0.000 2.362 186 L HA 0.539 4.879 4.340 0.000 0.000 0.271 186 L C -1.467 175.110 176.870 -0.488 0.000 1.002 186 L CA -0.339 54.307 54.840 -0.323 0.000 0.818 186 L CB 2.234 44.238 42.059 -0.092 0.000 1.298 186 L HN 0.121 nan 8.230 nan 0.000 0.420 187 F N 0.833 120.769 119.950 -0.025 0.000 2.445 187 F HA 0.438 4.965 4.527 0.000 0.000 0.348 187 F C 0.378 176.199 175.800 0.036 0.000 1.125 187 F CA -0.388 57.608 58.000 -0.007 0.000 0.983 187 F CB 2.151 41.135 39.000 -0.026 0.000 1.198 187 F HN 0.370 nan 8.300 nan 0.000 0.436 200 A N 1.219 124.141 122.820 0.170 0.000 2.466 200 A HA 0.766 5.086 4.320 0.000 0.000 0.284 200 A C -1.102 176.604 177.584 0.205 0.000 1.049 200 A CA -0.357 51.798 52.037 0.198 0.000 0.760 200 A CB 1.453 20.597 19.000 0.240 0.000 1.274 200 A HN 0.409 nan 8.150 nan 0.000 0.412 201 S N 0.111 115.832 115.700 0.035 0.000 2.566 201 S HA 0.975 5.445 4.470 0.000 0.000 0.298 201 S C 0.029 174.315 174.600 -0.523 0.000 1.083 201 S CA -0.073 57.965 58.200 -0.271 0.000 0.978 201 S CB 2.059 65.214 63.200 -0.075 0.000 1.073 201 S HN 1.923 nan 8.310 nan 0.000 0.491 202 G N 0.750 108.940 108.800 -1.018 0.000 2.616 202 G HA2 0.554 4.514 3.960 0.000 0.000 0.294 202 G HA3 0.554 4.514 3.960 0.000 0.000 0.294 202 G C -1.475 173.011 174.900 -0.689 0.000 1.489 202 G CA -0.544 44.114 45.100 -0.737 0.000 0.836 202 G HN 0.970 nan 8.290 nan 0.000 0.527 203 S N -1.237 114.250 115.700 -0.356 0.000 2.540 203 S HA 0.893 5.363 4.470 0.000 0.000 0.275 203 S C -0.562 173.892 174.600 -0.243 0.000 1.123 203 S CA -0.207 57.772 58.200 -0.368 0.000 0.907 203 S CB 1.749 64.831 63.200 -0.196 0.000 1.081 203 S HN 2.177 nan 8.310 nan 0.000 0.476 204 V N -0.344 119.381 119.914 -0.315 0.000 3.242 204 V HA 0.639 4.759 4.120 0.000 0.000 0.298 204 V C -1.361 174.693 176.094 -0.067 0.000 1.352 204 V CA -1.191 61.046 62.300 -0.105 0.000 1.052 204 V CB 1.533 33.340 31.823 -0.028 0.000 1.101 204 V HN 0.966 nan 8.190 nan 0.000 0.446 205 L N 2.424 123.683 121.223 0.060 0.000 2.305 205 L HA 0.671 5.011 4.340 0.000 0.000 0.284 205 L C -1.058 175.904 176.870 0.153 0.000 1.013 205 L CA -0.390 54.520 54.840 0.116 0.000 0.819 205 L CB 1.523 43.654 42.059 0.119 0.000 1.227 205 L HN 0.505 nan 8.230 nan 0.000 0.417 206 L N 3.303 124.672 121.223 0.244 0.000 2.356 206 L HA 0.422 4.762 4.340 0.000 0.000 0.277 206 L C -0.152 176.888 176.870 0.283 0.000 0.996 206 L CA -0.725 54.251 54.840 0.226 0.000 0.822 206 L CB 1.845 44.011 42.059 0.179 0.000 1.256 206 L HN 0.548 nan 8.230 nan 0.000 0.413 207 H N 5.153 124.329 119.070 0.176 0.000 2.767 207 H HA 0.442 4.998 4.556 0.000 0.000 0.316 207 H C -1.395 174.047 175.328 0.191 0.000 1.059 207 H CA -0.094 56.077 56.048 0.206 0.000 1.461 207 H CB 0.965 30.813 29.762 0.143 0.000 1.475 207 H HN 0.478 nan 8.280 nan 0.000 0.531 208 L N 3.691 124.743 121.223 -0.284 0.000 2.319 208 L HA 0.346 4.686 4.340 0.000 0.000 0.267 208 L C -0.120 176.594 176.870 -0.260 0.000 1.011 208 L CA -0.989 53.742 54.840 -0.181 0.000 0.818 208 L CB 2.051 44.022 42.059 -0.147 0.000 1.316 208 L HN 0.557 nan 8.230 nan 0.000 0.432 209 E N 0.104 120.245 120.200 -0.098 0.000 2.244 209 E HA 0.409 4.759 4.350 0.000 0.000 0.266 209 E C -1.082 175.470 176.600 -0.080 0.000 0.914 209 E CA -0.666 55.721 56.400 -0.022 0.000 0.794 209 E CB 2.203 31.929 29.700 0.044 0.000 1.210 209 E HN 0.203 nan 8.360 nan 0.000 0.414 210 V N 3.265 123.155 119.914 -0.039 0.000 2.644 210 V HA 0.255 4.375 4.120 0.000 0.000 0.305 210 V C 1.481 177.461 176.094 -0.190 0.000 1.053 210 V CA 2.115 64.362 62.300 -0.088 0.000 1.186 210 V CB 0.333 32.168 31.823 0.019 0.000 0.895 210 V HN 0.986 nan 8.190 nan 0.000 0.490 211 G N 4.092 112.575 108.800 -0.527 0.000 2.279 211 G HA2 -0.186 3.774 3.960 0.000 0.000 0.223 211 G HA3 -0.186 3.774 3.960 0.000 0.000 0.223 211 G C -0.016 174.529 174.900 -0.592 0.000 1.015 211 G CA -0.002 44.742 45.100 -0.594 0.000 0.621 211 G HN 0.663 nan 8.290 nan 0.000 0.506 212 D N 1.720 121.871 120.400 -0.415 0.000 2.424 212 D HA 0.495 5.135 4.640 0.000 0.000 0.244 212 D C 0.621 176.745 176.300 -0.294 0.000 1.134 212 D CA 0.714 54.563 54.000 -0.251 0.000 0.881 212 D CB 0.791 41.496 40.800 -0.158 0.000 1.191 212 D HN 0.509 nan 8.370 nan 0.000 0.445 213 Q N 0.585 120.337 119.800 -0.081 0.000 2.353 213 Q HA 0.607 4.947 4.340 0.000 0.000 0.268 213 Q C -1.131 175.008 176.000 0.230 0.000 1.045 213 Q CA -0.883 54.974 55.803 0.091 0.000 0.811 213 Q CB 2.500 31.363 28.738 0.208 0.000 1.305 213 Q HN 0.177 nan 8.270 nan 0.000 0.447 214 V N 2.780 122.889 119.914 0.323 0.000 2.604 214 V HA 0.706 4.826 4.120 0.000 0.000 0.305 214 V C -1.043 175.353 176.094 0.503 0.000 1.043 214 V CA -0.595 61.790 62.300 0.142 0.000 0.888 214 V CB 0.881 32.544 31.823 -0.267 0.000 0.995 214 V HN 0.880 nan 8.190 nan 0.000 0.429 215 W N 3.848 125.219 121.300 0.117 0.000 2.959 215 W HA 0.826 5.486 4.660 0.000 0.000 0.358 215 W C -2.475 173.892 176.519 -0.253 0.000 1.228 215 W CA -1.142 56.222 57.345 0.031 0.000 1.183 215 W CB 1.027 30.511 29.460 0.039 0.000 1.467 215 W HN 0.408 nan 8.180 nan 0.000 0.578 216 L N 1.943 123.082 121.223 -0.141 0.000 2.334 216 L HA 0.575 4.915 4.340 0.000 0.000 0.273 216 L C 0.080 176.978 176.870 0.046 0.000 1.013 216 L CA -0.925 53.752 54.840 -0.271 0.000 0.816 216 L CB 1.885 43.660 42.059 -0.473 0.000 1.278 216 L HN 0.648 nan 8.230 nan 0.000 0.431 234 D N 1.363 121.844 120.400 0.135 0.000 2.177 234 D HA 0.341 4.981 4.640 0.000 0.000 0.247 234 D C -0.591 175.844 176.300 0.225 0.000 1.063 234 D CA 0.019 54.144 54.000 0.208 0.000 0.867 234 D CB 1.563 42.513 40.800 0.249 0.000 1.168 234 D HN 0.341 nan 8.370 nan 0.000 0.445 235 S N 1.072 116.951 115.700 0.299 0.000 2.520 235 S HA 0.352 4.822 4.470 0.000 0.000 0.324 235 S C 0.284 175.156 174.600 0.454 0.000 1.069 235 S CA -0.833 57.579 58.200 0.353 0.000 1.121 235 S CB 1.032 64.444 63.200 0.353 0.000 0.971 235 S HN 0.464 nan 8.310 nan 0.000 0.463 236 T N 0.454 115.225 114.554 0.362 0.000 2.929 236 T HA 0.749 5.099 4.350 0.000 0.000 0.284 236 T C -0.834 173.981 174.700 0.192 0.000 1.014 236 T CA -0.710 61.553 62.100 0.272 0.000 1.051 236 T CB 1.014 69.964 68.868 0.138 0.000 1.028 236 T HN 0.317 nan 8.240 nan 0.000 0.485 237 F N 1.405 121.201 119.950 -0.257 0.000 2.536 237 F HA 0.639 5.166 4.527 0.000 0.000 0.322 237 F C -0.945 174.696 175.800 -0.264 0.000 1.144 237 F CA -0.912 56.891 58.000 -0.328 0.000 0.924 237 F CB 1.619 40.052 39.000 -0.945 0.000 1.181 237 F HN 0.819 nan 8.300 nan 0.000 0.438 238 T N 3.691 117.940 114.554 -0.509 0.000 2.900 238 T HA 0.865 5.215 4.350 0.000 0.000 0.295 238 T C -0.612 173.403 174.700 -1.141 0.000 1.044 238 T CA -0.850 60.736 62.100 -0.856 0.000 0.995 238 T CB 1.879 70.541 68.868 -0.343 0.000 1.072 238 T HN 0.939 nan 8.240 nan 0.000 0.473 239 G N 1.673 109.528 108.800 -1.574 0.000 2.755 239 G HA2 0.676 4.636 3.960 0.000 0.000 0.297 239 G HA3 0.676 4.636 3.960 0.000 0.000 0.297 239 G C -1.755 172.647 174.900 -0.831 0.000 1.441 239 G CA -0.844 43.399 45.100 -1.429 0.000 0.964 239 G HN 0.688 nan 8.290 nan 0.000 0.540 240 F N 0.170 119.772 119.950 -0.580 0.000 2.654 240 F HA 0.732 5.259 4.527 0.000 0.000 0.308 240 F C -1.093 174.483 175.800 -0.372 0.000 1.108 240 F CA -1.799 56.024 58.000 -0.294 0.000 0.957 240 F CB 1.653 40.498 39.000 -0.260 0.000 1.309 240 F HN 0.496 nan 8.300 nan 0.000 0.446 241 L N 3.802 124.900 121.223 -0.209 0.000 2.433 241 L HA 0.292 4.632 4.340 0.000 0.000 0.275 241 L C -0.034 176.701 176.870 -0.224 0.000 1.128 241 L CA 0.174 54.584 54.840 -0.716 0.000 0.875 241 L CB 0.537 42.347 42.059 -0.414 0.000 1.171 241 L HN 0.974 nan 8.230 nan 0.000 0.463 242 L N 4.724 125.767 121.223 -0.299 0.000 2.116 242 L HA 0.120 4.460 4.340 0.000 0.000 0.200 242 L C -0.318 176.464 176.870 -0.147 0.000 1.084 242 L CA 0.439 55.129 54.840 -0.250 0.000 0.766 242 L CB 0.162 41.904 42.059 -0.528 0.000 0.930 242 L HN 0.517 nan 8.230 nan 0.000 0.453 243 Y N 0.448 120.734 120.300 -0.023 0.000 2.326 243 Y HA 0.276 4.827 4.550 0.000 0.000 0.331 243 Y C 0.044 175.961 175.900 0.027 0.000 0.962 243 Y CA -1.827 56.280 58.100 0.012 0.000 1.167 243 Y CB 0.367 38.828 38.460 0.002 0.000 1.148 243 Y HN 0.171 nan 8.280 nan 0.000 0.463 244 H N 2.392 121.556 119.070 0.156 0.000 2.652 244 H HA 0.525 5.081 4.556 0.000 0.000 0.349 244 H C -0.723 174.694 175.328 0.147 0.000 1.099 244 H CA 0.090 56.211 56.048 0.121 0.000 1.417 244 H CB 1.111 30.933 29.762 0.099 0.000 1.457 244 H HN 0.743 nan 8.280 nan 0.000 0.568 245 D N 0.000 120.495 120.400 0.158 0.000 6.856 245 D HA 0.000 4.640 4.640 0.000 0.000 0.175 245 D CA 0.000 54.086 54.000 0.144 0.000 0.868 245 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 245 D HN 0.000 nan 8.370 nan 0.000 0.683