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 2v3m_1_B DATA FIRST_RESID 122 DATA SEQUENCE VPELPEDYEI SEKTIITPIG VLKSAFENNI IIHXXXXXXX XXXXXXSIFC DATA SEQUENCE LEDRTLIGXL TEVFGPLQNP FYRIKLPDSK KNLFDELKVR LGEKAFIVT 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 122 V HA 0.000 nan 4.120 nan 0.000 0.244 122 V C 0.000 176.086 176.094 -0.013 0.000 1.182 122 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 122 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 123 P HA 0.739 nan 4.420 nan 0.000 0.279 123 P C -0.840 176.447 177.300 -0.023 0.000 1.239 123 P CA -0.322 62.761 63.100 -0.028 0.000 0.789 123 P CB 0.879 32.559 31.700 -0.035 0.000 0.933 124 E N 1.002 121.181 120.200 -0.035 0.000 2.412 124 E HA 0.467 4.817 4.350 0.000 0.000 0.279 124 E C -1.493 175.076 176.600 -0.053 0.000 0.984 124 E CA -1.016 55.368 56.400 -0.027 0.000 0.788 124 E CB 0.812 30.504 29.700 -0.013 0.000 1.277 124 E HN 0.054 nan 8.360 nan 0.000 0.455 125 L N 1.987 123.187 121.223 -0.038 0.000 2.334 125 L HA 0.554 4.894 4.340 0.000 0.000 0.275 125 L C -2.004 174.862 176.870 -0.008 0.000 1.036 125 L CA -1.942 52.859 54.840 -0.064 0.000 0.807 125 L CB 0.295 42.346 42.059 -0.015 0.000 1.231 125 L HN 0.651 nan 8.230 nan 0.000 0.438 126 P HA 0.201 nan 4.420 nan 0.000 0.272 126 P C 0.269 177.622 177.300 0.089 0.000 1.230 126 P CA -0.381 62.744 63.100 0.041 0.000 0.788 126 P CB 0.817 32.546 31.700 0.048 0.000 0.949 127 E N 0.188 120.429 120.200 0.070 0.000 2.153 127 E HA -0.200 4.150 4.350 0.000 0.000 0.194 127 E C 1.145 177.798 176.600 0.088 0.000 0.988 127 E CA 1.197 57.642 56.400 0.074 0.000 0.811 127 E CB -0.263 29.466 29.700 0.049 0.000 0.746 127 E HN 0.509 nan 8.360 nan 0.000 0.466 128 D N -0.262 120.193 120.400 0.092 0.000 2.349 128 D HA -0.124 4.516 4.640 0.000 0.000 0.224 128 D C -0.525 175.840 176.300 0.109 0.000 1.029 128 D CA -0.059 53.988 54.000 0.077 0.000 0.879 128 D CB -0.034 40.807 40.800 0.067 0.000 0.906 128 D HN 0.077 nan 8.370 nan 0.000 0.528 129 Y N 1.730 122.036 120.300 0.010 0.000 2.402 129 Y HA 0.317 4.867 4.550 -0.000 0.000 0.333 129 Y C -0.493 175.413 175.900 0.010 0.000 1.076 129 Y CA -0.399 57.706 58.100 0.009 0.000 1.299 129 Y CB 0.247 38.714 38.460 0.011 0.000 1.197 129 Y HN -0.092 nan 8.280 nan 0.000 0.517 130 E N 4.914 124.808 120.200 -0.510 0.000 2.343 130 E HA 0.449 4.799 4.350 0.000 0.000 0.270 130 E C -1.416 174.755 176.600 -0.715 0.000 0.895 130 E CA -0.984 55.109 56.400 -0.511 0.000 0.767 130 E CB 1.920 31.485 29.700 -0.225 0.000 1.248 130 E HN 0.487 nan 8.360 nan 0.000 0.440 131 I N 1.593 121.857 120.570 -0.510 0.000 2.496 131 I HA 0.059 4.229 4.170 0.000 0.000 0.285 131 I C 0.506 176.493 176.117 -0.217 0.000 1.080 131 I CA 0.154 61.235 61.300 -0.366 0.000 1.404 131 I CB 1.030 38.911 38.000 -0.198 0.000 1.403 131 I HN 0.404 nan 8.210 nan 0.000 0.539 132 S N 4.259 119.863 115.700 -0.159 0.000 2.533 132 S HA 0.058 4.528 4.470 0.000 0.000 0.282 132 S C 1.066 175.615 174.600 -0.084 0.000 1.304 132 S CA -0.335 57.805 58.200 -0.100 0.000 1.063 132 S CB 0.301 63.465 63.200 -0.060 0.000 0.881 132 S HN 0.693 nan 8.310 nan 0.000 0.493 133 E N 2.808 122.962 120.200 -0.076 0.000 2.515 133 E HA -0.020 4.330 4.350 0.000 0.000 0.201 133 E C 1.019 177.584 176.600 -0.059 0.000 1.071 133 E CA 0.515 56.873 56.400 -0.071 0.000 0.880 133 E CB 0.159 29.820 29.700 -0.063 0.000 0.828 133 E HN 0.505 nan 8.360 nan 0.000 0.540 134 K N 0.299 120.670 120.400 -0.050 0.000 2.374 134 K HA 0.035 4.355 4.320 0.000 0.000 0.202 134 K C 0.420 176.999 176.600 -0.035 0.000 1.040 134 K CA 0.110 56.374 56.287 -0.039 0.000 1.085 134 K CB 1.019 33.502 32.500 -0.029 0.000 0.873 134 K HN 0.029 nan 8.250 nan 0.000 0.539 135 T N -1.089 113.441 114.554 -0.040 0.000 2.902 135 T HA 0.376 4.726 4.350 0.000 0.000 0.283 135 T C 0.324 175.001 174.700 -0.038 0.000 1.009 135 T CA -0.826 61.256 62.100 -0.030 0.000 1.051 135 T CB 0.950 69.808 68.868 -0.016 0.000 0.999 135 T HN -0.083 nan 8.240 nan 0.000 0.474 136 I N 3.963 124.517 120.570 -0.027 0.000 2.587 136 I HA 0.193 4.363 4.170 0.000 0.000 0.284 136 I C 0.565 176.667 176.117 -0.025 0.000 1.134 136 I CA -0.063 61.221 61.300 -0.026 0.000 1.410 136 I CB -0.078 37.913 38.000 -0.014 0.000 1.392 136 I HN 0.645 nan 8.210 nan 0.000 0.545 137 I N 5.546 126.096 120.570 -0.034 0.000 2.793 137 I HA 0.387 4.557 4.170 0.000 0.000 0.313 137 I C -0.001 176.166 176.117 0.084 0.000 0.998 137 I CA -0.159 61.131 61.300 -0.018 0.000 1.140 137 I CB 2.114 40.013 38.000 -0.169 0.000 1.327 137 I HN 0.552 nan 8.210 nan 0.000 0.491 138 T N 4.737 119.431 114.554 0.233 0.000 3.395 138 T HA 0.265 4.615 4.350 0.000 0.000 0.330 138 T C -2.710 172.155 174.700 0.274 0.000 1.076 138 T CA -0.664 61.575 62.100 0.231 0.000 1.070 138 T CB 1.981 70.895 68.868 0.075 0.000 1.119 138 T HN 0.300 nan 8.240 nan 0.000 0.462 139 P HA 0.295 nan 4.420 nan 0.000 0.268 139 P C 0.063 177.255 177.300 -0.180 0.000 1.205 139 P CA -0.174 62.710 63.100 -0.360 0.000 0.771 139 P CB 1.116 32.655 31.700 -0.268 0.000 0.858 140 I N 0.667 121.113 120.570 -0.206 0.000 4.770 140 I HA 0.417 4.587 4.170 0.000 0.000 0.327 140 I C 0.675 176.812 176.117 0.032 0.000 1.271 140 I CA 0.634 61.921 61.300 -0.023 0.000 1.320 140 I CB 0.639 38.680 38.000 0.068 0.000 1.319 140 I HN 0.661 nan 8.210 nan 0.000 0.462 141 G N -0.395 108.378 108.800 -0.045 0.000 2.336 141 G HA2 0.451 4.411 3.960 0.000 0.000 0.286 141 G HA3 0.451 4.411 3.960 0.000 0.000 0.286 141 G C -1.925 172.958 174.900 -0.028 0.000 1.269 141 G CA -0.135 44.964 45.100 -0.003 0.000 0.873 141 G HN -0.034 nan 8.290 nan 0.000 0.494 142 V N 0.452 120.382 119.914 0.027 0.000 2.656 142 V HA 0.582 4.702 4.120 0.000 0.000 0.307 142 V C -0.275 175.870 176.094 0.085 0.000 1.051 142 V CA -0.757 61.564 62.300 0.035 0.000 0.893 142 V CB 1.676 33.517 31.823 0.030 0.000 0.999 142 V HN 0.948 nan 8.190 nan 0.000 0.426 143 L N 5.374 126.642 121.223 0.075 0.000 2.500 143 L HA 0.327 4.667 4.340 0.000 0.000 0.272 143 L C 0.941 177.861 176.870 0.082 0.000 1.149 143 L CA 0.955 55.842 54.840 0.078 0.000 0.897 143 L CB 0.106 42.204 42.059 0.064 0.000 1.178 143 L HN 0.566 nan 8.230 nan 0.000 0.473 144 K N 2.334 122.796 120.400 0.103 0.000 2.399 144 K HA 0.312 4.632 4.320 0.000 0.000 0.196 144 K C 0.009 176.669 176.600 0.100 0.000 1.103 144 K CA 0.162 56.514 56.287 0.108 0.000 0.986 144 K CB 0.664 33.251 32.500 0.145 0.000 0.952 144 K HN 0.602 nan 8.250 nan 0.000 0.541 145 S N -0.697 115.070 115.700 0.111 0.000 2.537 145 S HA 0.694 5.164 4.470 0.000 0.000 0.271 145 S C -2.069 172.617 174.600 0.144 0.000 1.148 145 S CA -0.521 57.772 58.200 0.156 0.000 0.868 145 S CB 1.747 65.092 63.200 0.241 0.000 1.115 145 S HN 0.129 nan 8.310 nan 0.000 0.461 146 A N 3.117 126.053 122.820 0.192 0.000 2.530 146 A HA 0.738 5.058 4.320 0.000 0.000 0.279 146 A C -1.161 176.671 177.584 0.412 0.000 1.109 146 A CA -0.579 51.550 52.037 0.153 0.000 0.763 146 A CB 0.069 18.964 19.000 -0.175 0.000 1.257 146 A HN 1.286 nan 8.150 nan 0.000 0.424 147 F N -0.740 119.421 119.950 0.352 0.000 2.608 147 F HA 0.741 5.268 4.527 0.000 0.000 0.309 147 F C 0.227 176.076 175.800 0.082 0.000 1.103 147 F CA -0.895 57.266 58.000 0.268 0.000 0.954 147 F CB 1.106 40.169 39.000 0.106 0.000 1.267 147 F HN 0.632 nan 8.300 nan 0.000 0.444 148 E N 2.854 123.071 120.200 0.027 0.000 2.183 148 E HA -0.298 4.052 4.350 0.000 0.000 0.196 148 E C -0.132 176.200 176.600 -0.446 0.000 1.364 148 E CA 0.917 57.203 56.400 -0.189 0.000 0.700 148 E CB -0.994 28.720 29.700 0.023 0.000 1.106 148 E HN 0.804 nan 8.360 nan 0.000 0.347 149 N N -0.739 117.401 118.700 -0.933 0.000 2.690 149 N HA -0.216 4.524 4.740 0.000 0.000 0.249 149 N C -0.602 174.698 175.510 -0.350 0.000 1.125 149 N CA 1.288 53.860 53.050 -0.797 0.000 0.794 149 N CB -0.863 37.348 38.487 -0.460 0.000 1.152 149 N HN 0.450 nan 8.380 nan 0.000 0.571 150 N N 0.702 119.178 118.700 -0.373 0.000 2.443 150 N HA 0.343 5.083 4.740 0.000 0.000 0.295 150 N C -0.091 175.305 175.510 -0.189 0.000 1.076 150 N CA -0.333 52.508 53.050 -0.347 0.000 0.919 150 N CB 1.284 39.360 38.487 -0.684 0.000 1.176 150 N HN -0.020 nan 8.380 nan 0.000 0.487 151 I N 2.731 123.256 120.570 -0.075 0.000 2.441 151 I HA 0.402 4.572 4.170 0.000 0.000 0.295 151 I C -0.133 175.974 176.117 -0.016 0.000 0.994 151 I CA -0.721 60.571 61.300 -0.013 0.000 1.144 151 I CB 1.366 39.381 38.000 0.025 0.000 1.314 151 I HN 0.264 nan 8.210 nan 0.000 0.445 152 I N 6.649 127.244 120.570 0.042 0.000 2.389 152 I HA 0.429 4.599 4.170 0.000 0.000 0.288 152 I C 0.031 176.217 176.117 0.115 0.000 0.999 152 I CA -0.781 60.590 61.300 0.118 0.000 1.129 152 I CB 1.406 39.521 38.000 0.192 0.000 1.288 152 I HN 0.199 nan 8.210 nan 0.000 0.444 153 I N 5.240 125.874 120.570 0.107 0.000 2.493 153 I HA 0.351 4.521 4.170 0.000 0.000 0.298 153 I C 0.340 176.550 176.117 0.155 0.000 0.998 153 I CA -0.615 60.762 61.300 0.128 0.000 1.137 153 I CB 1.606 39.672 38.000 0.109 0.000 1.310 153 I HN 0.606 nan 8.210 nan 0.000 0.445 169 I N 2.322 122.789 120.570 -0.171 0.000 2.359 169 I HA 0.580 4.750 4.170 0.000 0.000 0.294 169 I C -0.594 175.391 176.117 -0.219 0.000 0.987 169 I CA -1.209 60.059 61.300 -0.053 0.000 1.225 169 I CB -0.040 38.005 38.000 0.076 0.000 1.366 169 I HN 0.543 nan 8.210 nan 0.000 0.466 170 F N 5.019 125.008 119.950 0.065 0.000 2.425 170 F HA 0.680 5.207 4.527 0.000 0.000 0.331 170 F C 0.650 176.512 175.800 0.103 0.000 1.085 170 F CA -0.349 57.698 58.000 0.078 0.000 1.028 170 F CB 1.497 40.538 39.000 0.070 0.000 1.177 170 F HN 0.671 nan 8.300 nan 0.000 0.487 171 C N 1.512 120.973 119.300 0.267 0.000 3.336 171 C HA 0.782 5.242 4.460 0.000 0.000 0.339 171 C C -1.077 174.077 174.990 0.274 0.000 1.468 171 C CA -1.044 58.098 59.018 0.207 0.000 1.287 171 C CB 0.744 28.545 27.740 0.101 0.000 1.682 171 C HN 0.623 nan 8.230 nan 0.000 0.451 172 L N 1.311 122.651 121.223 0.195 0.000 2.472 172 L HA 0.484 4.824 4.340 0.000 0.000 0.256 172 L C 1.776 178.719 176.870 0.121 0.000 1.111 172 L CA 0.225 55.211 54.840 0.243 0.000 0.800 172 L CB -0.046 42.098 42.059 0.143 0.000 1.286 172 L HN 1.056 nan 8.230 nan 0.000 0.479 173 E N -0.032 120.241 120.200 0.121 0.000 2.204 173 E HA -0.202 4.148 4.350 0.000 0.000 0.194 173 E C 0.517 176.996 176.600 -0.201 0.000 0.989 173 E CA 1.123 57.376 56.400 -0.243 0.000 0.824 173 E CB 0.247 29.954 29.700 0.011 0.000 0.756 173 E HN 0.714 nan 8.360 nan 0.000 0.477 174 D N -0.554 119.801 120.400 -0.074 0.000 2.328 174 D HA -0.045 4.595 4.640 0.000 0.000 0.226 174 D C 0.217 176.470 176.300 -0.078 0.000 1.066 174 D CA -0.004 53.953 54.000 -0.071 0.000 0.861 174 D CB -0.119 40.662 40.800 -0.031 0.000 0.912 174 D HN 0.088 nan 8.370 nan 0.000 0.521 175 R N -1.695 118.749 120.500 -0.093 0.000 3.936 175 R HA -0.120 4.220 4.340 0.000 0.000 0.366 175 R C -0.481 175.793 176.300 -0.043 0.000 1.158 175 R CA 1.044 57.094 56.100 -0.083 0.000 0.969 175 R CB -2.924 27.311 30.300 -0.109 0.000 1.504 175 R HN 0.156 nan 8.270 nan 0.000 0.538 176 T N 1.748 116.295 114.554 -0.011 0.000 2.829 176 T HA 0.172 4.522 4.350 0.000 0.000 0.293 176 T C 0.375 175.100 174.700 0.042 0.000 0.970 176 T CA -0.087 62.020 62.100 0.012 0.000 1.168 176 T CB 0.401 69.284 68.868 0.025 0.000 0.911 176 T HN 0.173 nan 8.240 nan 0.000 0.535 177 L N 5.696 126.942 121.223 0.039 0.000 2.455 177 L HA 0.255 4.595 4.340 0.000 0.000 0.272 177 L C 0.785 177.724 176.870 0.115 0.000 1.174 177 L CA 0.445 55.335 54.840 0.083 0.000 0.869 177 L CB 0.025 42.133 42.059 0.083 0.000 1.130 177 L HN 0.669 nan 8.230 nan 0.000 0.474 178 I N 3.534 124.199 120.570 0.160 0.000 2.405 178 I HA 0.400 4.570 4.170 0.000 0.000 0.236 178 I C 1.212 177.430 176.117 0.169 0.000 1.071 178 I CA 0.767 62.165 61.300 0.163 0.000 1.398 178 I CB -0.381 37.734 38.000 0.192 0.000 1.162 178 I HN 0.811 nan 8.210 nan 0.000 0.432 182 T N 1.690 116.315 114.554 0.118 0.000 3.042 182 T HA 0.283 4.633 4.350 0.000 0.000 0.245 182 T C -0.019 174.748 174.700 0.111 0.000 1.029 182 T CA 0.636 62.788 62.100 0.088 0.000 1.120 182 T CB 0.335 69.232 68.868 0.048 0.000 0.917 182 T HN 0.569 nan 8.240 nan 0.000 0.467 183 E N 0.606 120.906 120.200 0.166 0.000 2.354 183 E HA 0.455 4.805 4.350 0.000 0.000 0.283 183 E C -2.023 174.788 176.600 0.352 0.000 0.938 183 E CA -0.399 56.129 56.400 0.214 0.000 0.777 183 E CB 2.254 32.049 29.700 0.158 0.000 1.222 183 E HN -0.106 nan 8.360 nan 0.000 0.423 184 V N 5.652 125.770 119.914 0.341 0.000 2.370 184 V HA 0.507 4.627 4.120 0.000 0.000 0.283 184 V C -0.400 175.905 176.094 0.352 0.000 1.023 184 V CA -0.363 62.152 62.300 0.359 0.000 0.857 184 V CB 0.097 32.110 31.823 0.317 0.000 0.985 184 V HN 0.530 nan 8.190 nan 0.000 0.443 185 F N 2.191 122.206 119.950 0.107 0.000 2.814 185 F HA 1.051 5.578 4.527 -0.000 0.000 0.353 185 F C 0.375 176.270 175.800 0.159 0.000 1.177 185 F CA -0.798 57.265 58.000 0.105 0.000 1.036 185 F CB 0.972 40.017 39.000 0.076 0.000 1.455 185 F HN 0.988 nan 8.300 nan 0.000 0.520 186 G N 0.097 109.023 108.800 0.211 0.000 2.685 186 G HA2 0.142 4.102 3.960 0.000 0.000 0.387 186 G HA3 0.142 4.102 3.960 0.000 0.000 0.387 186 G C -3.164 171.782 174.900 0.077 0.000 1.324 186 G CA -0.704 44.505 45.100 0.181 0.000 0.878 186 G HN 0.752 nan 8.290 nan 0.000 0.527 187 P HA 0.354 nan 4.420 nan 0.000 0.276 187 P C 1.384 178.663 177.300 -0.034 0.000 1.244 187 P CA -0.641 62.467 63.100 0.013 0.000 0.801 187 P CB 0.916 32.621 31.700 0.009 0.000 1.006 188 L N 0.557 121.772 121.223 -0.012 0.000 2.042 188 L HA -0.236 4.104 4.340 0.000 0.000 0.210 188 L C 2.639 179.481 176.870 -0.045 0.000 1.076 188 L CA 1.563 56.393 54.840 -0.017 0.000 0.749 188 L CB -0.510 41.551 42.059 0.003 0.000 0.893 188 L HN 0.443 nan 8.230 nan 0.000 0.432 189 Q N -0.611 119.159 119.800 -0.050 0.000 2.124 189 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 189 Q C 0.320 176.250 176.000 -0.117 0.000 0.977 189 Q CA 1.109 56.873 55.803 -0.066 0.000 0.850 189 Q CB -0.376 28.329 28.738 -0.054 0.000 0.901 189 Q HN 0.461 nan 8.270 nan 0.000 0.429 190 N N 1.456 120.060 118.700 -0.159 0.000 2.750 190 N HA 0.340 5.080 4.740 0.000 0.000 0.253 190 N C -2.717 172.554 175.510 -0.398 0.000 1.408 190 N CA -1.210 51.677 53.050 -0.272 0.000 0.780 190 N CB 1.868 40.198 38.487 -0.263 0.000 1.191 190 N HN 0.051 nan 8.380 nan 0.000 0.511 191 P HA 0.212 nan 4.420 nan 0.000 0.271 191 P C -0.677 176.082 177.300 -0.902 0.000 1.233 191 P CA 0.200 62.974 63.100 -0.543 0.000 0.789 191 P CB 0.586 32.008 31.700 -0.464 0.000 0.951 192 F N 0.069 119.509 119.950 -0.850 0.000 2.520 192 F HA 0.433 4.960 4.527 0.000 0.000 0.322 192 F C -0.142 175.093 175.800 -0.942 0.000 1.103 192 F CA -0.409 56.987 58.000 -1.006 0.000 0.926 192 F CB 1.313 39.325 39.000 -1.648 0.000 1.154 192 F HN 0.221 nan 8.300 nan 0.000 0.453 193 Y N 2.105 122.395 120.300 -0.018 0.000 2.341 193 Y HA 0.551 5.101 4.550 0.000 0.000 0.337 193 Y C 0.009 175.943 175.900 0.057 0.000 1.014 193 Y CA -0.986 57.113 58.100 -0.001 0.000 1.111 193 Y CB 1.543 39.892 38.460 -0.186 0.000 1.194 193 Y HN 0.433 nan 8.280 nan 0.000 0.462 194 R N 3.348 124.031 120.500 0.306 0.000 2.445 194 R HA 0.684 5.024 4.340 0.000 0.000 0.308 194 R C -1.892 174.436 176.300 0.048 0.000 0.961 194 R CA -0.741 55.471 56.100 0.188 0.000 0.862 194 R CB 0.791 31.222 30.300 0.218 0.000 1.144 194 R HN 0.761 nan 8.270 nan 0.000 0.447 195 I N 3.977 124.532 120.570 -0.026 0.000 2.411 195 I HA 0.244 4.414 4.170 0.000 0.000 0.284 195 I C -0.674 175.429 176.117 -0.023 0.000 1.012 195 I CA -0.607 60.678 61.300 -0.025 0.000 1.119 195 I CB 1.737 39.708 38.000 -0.049 0.000 1.261 195 I HN 0.389 nan 8.210 nan 0.000 0.448 196 K N 7.244 127.633 120.400 -0.019 0.000 2.248 196 K HA 0.573 4.893 4.320 0.000 0.000 0.281 196 K C -1.200 175.386 176.600 -0.023 0.000 1.054 196 K CA -0.079 56.179 56.287 -0.049 0.000 0.903 196 K CB 0.528 32.996 32.500 -0.053 0.000 1.077 196 K HN 0.544 nan 8.250 nan 0.000 0.474 197 L N 7.093 128.297 121.223 -0.031 0.000 2.334 197 L HA 0.500 4.840 4.340 0.000 0.000 0.277 197 L C -1.718 175.127 176.870 -0.042 0.000 1.075 197 L CA -2.194 52.642 54.840 -0.006 0.000 0.804 197 L CB 1.218 43.300 42.059 0.039 0.000 1.174 197 L HN 0.671 nan 8.230 nan 0.000 0.438 198 P HA 0.099 nan 4.420 nan 0.000 0.274 198 P C -0.446 176.831 177.300 -0.039 0.000 1.256 198 P CA -0.392 62.691 63.100 -0.029 0.000 0.795 198 P CB 0.956 32.651 31.700 -0.009 0.000 1.038 199 D N -0.200 120.174 120.400 -0.043 0.000 2.149 199 D HA -0.157 4.483 4.640 0.000 0.000 0.198 199 D C 1.934 178.224 176.300 -0.018 0.000 0.990 199 D CA 1.977 55.951 54.000 -0.043 0.000 0.839 199 D CB -0.620 40.158 40.800 -0.036 0.000 0.948 199 D HN 0.401 nan 8.370 nan 0.000 0.460 200 S N -0.396 115.301 115.700 -0.005 0.000 2.500 200 S HA -0.081 4.389 4.470 0.000 0.000 0.239 200 S C 1.361 175.975 174.600 0.024 0.000 0.989 200 S CA 0.653 58.859 58.200 0.010 0.000 0.951 200 S CB -0.064 63.143 63.200 0.012 0.000 0.759 200 S HN 0.148 nan 8.310 nan 0.000 0.523 201 K N 0.749 121.166 120.400 0.028 0.000 2.576 201 K HA 0.274 4.594 4.320 0.000 0.000 0.209 201 K C 1.202 177.852 176.600 0.085 0.000 1.049 201 K CA -0.290 56.030 56.287 0.055 0.000 1.140 201 K CB 0.204 32.742 32.500 0.062 0.000 0.871 201 K HN 0.261 nan 8.250 nan 0.000 0.479 202 K N 1.373 121.812 120.400 0.065 0.000 2.063 202 K HA -0.144 4.176 4.320 0.000 0.000 0.208 202 K C 1.204 177.899 176.600 0.159 0.000 1.048 202 K CA 1.378 57.726 56.287 0.102 0.000 0.928 202 K CB 0.068 32.599 32.500 0.052 0.000 0.713 202 K HN 0.321 nan 8.250 nan 0.000 0.442 203 N N 0.595 119.356 118.700 0.101 0.000 2.223 203 N HA -0.186 4.554 4.740 0.000 0.000 0.185 203 N C 1.789 177.351 175.510 0.088 0.000 1.016 203 N CA 0.646 53.747 53.050 0.085 0.000 0.863 203 N CB -0.031 38.489 38.487 0.056 0.000 0.983 203 N HN 0.068 nan 8.380 nan 0.000 0.429 204 L N 0.404 121.688 121.223 0.102 0.000 2.109 204 L HA -0.037 4.303 4.340 0.000 0.000 0.207 204 L C 1.896 178.833 176.870 0.112 0.000 1.086 204 L CA 1.242 56.138 54.840 0.093 0.000 0.760 204 L CB -0.673 41.442 42.059 0.094 0.000 0.910 204 L HN 0.048 nan 8.230 nan 0.000 0.437 205 F N 0.761 120.718 119.950 0.011 0.000 2.069 205 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 205 F C 2.178 177.984 175.800 0.011 0.000 1.113 205 F CA 2.156 60.158 58.000 0.004 0.000 1.214 205 F CB -0.542 38.455 39.000 -0.006 0.000 0.978 205 F HN 0.202 nan 8.300 nan 0.000 0.474 206 D N 0.130 120.536 120.400 0.010 0.000 2.182 206 D HA -0.219 4.421 4.640 0.000 0.000 0.201 206 D C 2.142 178.373 176.300 -0.115 0.000 0.986 206 D CA 1.459 55.408 54.000 -0.086 0.000 0.847 206 D CB -0.447 40.385 40.800 0.055 0.000 0.942 206 D HN 0.573 nan 8.370 nan 0.000 0.467 207 E N 0.086 120.248 120.200 -0.062 0.000 2.152 207 E HA -0.064 4.286 4.350 0.000 0.000 0.192 207 E C 2.099 178.652 176.600 -0.078 0.000 0.983 207 E CA 0.270 56.642 56.400 -0.048 0.000 0.818 207 E CB 0.139 29.833 29.700 -0.009 0.000 0.758 207 E HN 0.245 nan 8.360 nan 0.000 0.467 208 L N 0.278 121.427 121.223 -0.123 0.000 2.307 208 L HA 0.003 4.343 4.340 0.000 0.000 0.211 208 L C 2.447 179.201 176.870 -0.192 0.000 1.099 208 L CA 0.435 55.206 54.840 -0.116 0.000 0.816 208 L CB -0.141 41.869 42.059 -0.083 0.000 0.952 208 L HN -0.007 nan 8.230 nan 0.000 0.455 209 K N 0.532 120.713 120.400 -0.365 0.000 2.160 209 K HA -0.162 4.158 4.320 0.000 0.000 0.206 209 K C 1.619 178.117 176.600 -0.170 0.000 1.047 209 K CA 1.394 57.456 56.287 -0.376 0.000 0.930 209 K CB -0.142 32.051 32.500 -0.512 0.000 0.720 209 K HN 0.077 nan 8.250 nan 0.000 0.450 210 V N 0.479 120.317 119.914 -0.126 0.000 3.608 210 V HA 0.108 4.228 4.120 0.000 0.000 0.269 210 V C 1.302 177.372 176.094 -0.039 0.000 1.245 210 V CA 0.509 62.769 62.300 -0.067 0.000 1.138 210 V CB -0.244 31.547 31.823 -0.053 0.000 0.841 210 V HN 0.232 nan 8.190 nan 0.000 0.451 211 R N -0.367 120.108 120.500 -0.041 0.000 2.509 211 R HA 0.234 4.574 4.340 0.000 0.000 0.300 211 R C -0.270 176.032 176.300 0.003 0.000 0.985 211 R CA -0.493 55.601 56.100 -0.011 0.000 1.092 211 R CB 0.372 30.671 30.300 -0.002 0.000 1.237 211 R HN 0.236 nan 8.270 nan 0.000 0.546 212 L N 0.621 121.841 121.223 -0.005 0.000 2.593 212 L HA -0.054 4.286 4.340 0.000 0.000 0.287 212 L C 1.583 178.469 176.870 0.026 0.000 1.243 212 L CA 1.773 56.622 54.840 0.014 0.000 0.890 212 L CB -0.022 42.045 42.059 0.013 0.000 1.134 212 L HN 0.616 nan 8.230 nan 0.000 0.502 213 G N 1.862 110.685 108.800 0.039 0.000 2.238 213 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 213 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 213 G C 0.409 175.332 174.900 0.038 0.000 0.996 213 G CA -0.085 45.038 45.100 0.038 0.000 0.632 213 G HN 0.538 nan 8.290 nan 0.000 0.503 214 E N 1.183 121.410 120.200 0.045 0.000 2.390 214 E HA 0.364 4.714 4.350 0.000 0.000 0.261 214 E C 0.267 176.900 176.600 0.055 0.000 1.076 214 E CA -0.141 56.295 56.400 0.060 0.000 0.905 214 E CB 0.546 30.292 29.700 0.077 0.000 0.984 214 E HN 0.305 nan 8.360 nan 0.000 0.427 215 K N 1.006 121.438 120.400 0.052 0.000 2.350 215 K HA 0.262 4.582 4.320 0.000 0.000 0.279 215 K C -0.410 176.166 176.600 -0.040 0.000 1.027 215 K CA -0.313 55.937 56.287 -0.062 0.000 0.969 215 K CB 0.967 33.357 32.500 -0.182 0.000 0.954 215 K HN 0.414 nan 8.250 nan 0.000 0.474 216 A N 2.921 125.669 122.820 -0.120 0.000 2.294 216 A HA 0.766 5.086 4.320 0.000 0.000 0.330 216 A C -1.032 176.400 177.584 -0.253 0.000 1.133 216 A CA -0.605 51.453 52.037 0.036 0.000 0.836 216 A CB 0.439 19.544 19.000 0.175 0.000 1.190 216 A HN 0.546 nan 8.150 nan 0.000 0.492 217 F N -0.002 120.021 119.950 0.122 0.000 2.603 217 F HA 0.570 5.097 4.527 -0.000 0.000 0.317 217 F C -0.229 175.539 175.800 -0.052 0.000 1.066 217 F CA -0.905 57.120 58.000 0.042 0.000 0.941 217 F CB 1.771 40.778 39.000 0.012 0.000 1.291 217 F HN 0.334 nan 8.300 nan 0.000 0.472 218 I N 2.599 123.184 120.570 0.026 0.000 2.378 218 I HA 0.443 4.613 4.170 0.000 0.000 0.291 218 I C -0.622 175.434 176.117 -0.102 0.000 0.992 218 I CA -1.113 60.040 61.300 -0.244 0.000 1.154 218 I CB 1.327 39.113 38.000 -0.357 0.000 1.315 218 I HN 0.249 nan 8.210 nan 0.000 0.448 219 V N 7.781 127.624 119.914 -0.118 0.000 2.843 219 V HA 0.270 4.390 4.120 0.000 0.000 0.305 219 V C 0.702 176.761 176.094 -0.058 0.000 1.065 219 V CA 0.267 62.535 62.300 -0.054 0.000 1.116 219 V CB 1.166 32.982 31.823 -0.013 0.000 0.968 219 V HN 0.929 nan 8.190 nan 0.000 0.487 220 T N 0.000 114.536 114.554 -0.030 0.000 3.816 220 T HA 0.000 4.350 4.350 0.000 0.000 0.228 220 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 220 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 220 T HN 0.000 nan 8.240 nan 0.000 0.658