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 1yn3_1_A DATA FIRST_RESID 157 DATA SEQUENCE GSTVPYTITV NGTSQNILSN LTFNKNQNIS YKDLEGKVKS VLESNRGITD DATA SEQUENCE VDLRLSKQAK YTVNFKNGTK KVIDLKSGIY TANLINSSDI KSININID 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 157 G HA2 0.000 nan 3.960 nan 0.000 0.244 157 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 157 G C 0.000 174.938 174.900 0.063 0.000 0.946 157 G CA 0.000 45.133 45.100 0.055 0.000 0.502 158 S N 0.027 115.786 115.700 0.098 0.000 2.570 158 S HA 0.729 5.199 4.470 -0.001 0.000 0.286 158 S C -1.083 173.601 174.600 0.141 0.000 1.099 158 S CA -0.292 57.966 58.200 0.096 0.000 0.913 158 S CB 2.198 65.444 63.200 0.075 0.000 1.085 158 S HN 0.397 nan 8.310 nan 0.000 0.480 159 T N 1.994 116.614 114.554 0.109 0.000 2.771 159 T HA 0.573 4.922 4.350 -0.001 0.000 0.281 159 T C -0.766 174.015 174.700 0.135 0.000 0.982 159 T CA -0.460 61.716 62.100 0.127 0.000 0.978 159 T CB 1.094 70.008 68.868 0.077 0.000 0.930 159 T HN 0.590 nan 8.240 nan 0.000 0.447 160 V N 7.428 127.469 119.914 0.211 0.000 2.378 160 V HA 0.384 4.504 4.120 -0.001 0.000 0.288 160 V C -2.053 174.162 176.094 0.201 0.000 1.016 160 V CA -2.156 60.250 62.300 0.177 0.000 0.840 160 V CB 1.539 33.487 31.823 0.208 0.000 0.994 160 V HN 0.706 nan 8.190 nan 0.000 0.431 161 P HA 0.291 nan 4.420 nan 0.000 0.275 161 P C -1.532 175.855 177.300 0.145 0.000 1.227 161 P CA 0.062 63.205 63.100 0.071 0.000 0.781 161 P CB 0.793 32.500 31.700 0.011 0.000 0.906 162 Y N -1.157 119.155 120.300 0.020 0.000 2.597 162 Y HA 0.753 5.303 4.550 -0.001 0.000 0.340 162 Y C -0.903 175.004 175.900 0.012 0.000 1.097 162 Y CA -1.069 57.041 58.100 0.016 0.000 1.037 162 Y CB 1.013 39.483 38.460 0.016 0.000 1.305 162 Y HN 0.494 nan 8.280 nan 0.000 0.463 163 T N 0.413 115.078 114.554 0.184 0.000 2.907 163 T HA 0.813 5.162 4.350 -0.001 0.000 0.292 163 T C -1.070 173.757 174.700 0.212 0.000 1.043 163 T CA -0.741 61.416 62.100 0.094 0.000 1.003 163 T CB 1.865 70.761 68.868 0.047 0.000 1.084 163 T HN 0.751 nan 8.240 nan 0.000 0.483 164 I N 1.726 122.385 120.570 0.150 0.000 2.478 164 I HA 0.396 4.565 4.170 -0.001 0.000 0.287 164 I C -0.504 175.661 176.117 0.079 0.000 1.042 164 I CA -0.710 60.672 61.300 0.137 0.000 1.067 164 I CB 2.344 40.435 38.000 0.152 0.000 1.233 164 I HN 0.705 nan 8.210 nan 0.000 0.431 165 T N 5.593 120.188 114.554 0.068 0.000 2.792 165 T HA 0.599 4.948 4.350 -0.001 0.000 0.280 165 T C -0.410 174.315 174.700 0.043 0.000 0.990 165 T CA -0.521 61.608 62.100 0.047 0.000 0.960 165 T CB 2.065 70.958 68.868 0.041 0.000 0.939 165 T HN 0.179 nan 8.240 nan 0.000 0.439 166 V N 3.593 123.527 119.914 0.034 0.000 2.588 166 V HA 0.363 4.482 4.120 -0.001 0.000 0.304 166 V C 1.298 177.405 176.094 0.022 0.000 1.042 166 V CA -0.970 61.348 62.300 0.029 0.000 0.877 166 V CB 1.930 33.770 31.823 0.028 0.000 0.996 166 V HN 0.867 nan 8.190 nan 0.000 0.425 167 N N 3.670 122.382 118.700 0.020 0.000 2.430 167 N HA -0.104 4.635 4.740 -0.001 0.000 0.186 167 N C 1.507 177.025 175.510 0.013 0.000 1.032 167 N CA 1.478 54.537 53.050 0.015 0.000 0.893 167 N CB 0.338 38.833 38.487 0.014 0.000 0.957 167 N HN 0.924 nan 8.380 nan 0.000 0.442 168 G N -0.839 107.970 108.800 0.014 0.000 3.383 168 G HA2 0.091 4.050 3.960 -0.001 0.000 0.251 168 G HA3 0.091 4.050 3.960 -0.001 0.000 0.251 168 G C -0.180 174.727 174.900 0.012 0.000 1.203 168 G CA 0.057 45.164 45.100 0.012 0.000 0.852 168 G HN 0.284 nan 8.290 nan 0.000 0.531 169 T N -1.489 113.073 114.554 0.013 0.000 3.435 169 T HA 0.354 4.703 4.350 -0.001 0.000 0.344 169 T C 1.370 176.077 174.700 0.011 0.000 1.211 169 T CA 0.333 62.441 62.100 0.012 0.000 1.104 169 T CB 1.062 69.938 68.868 0.014 0.000 1.196 169 T HN 0.162 nan 8.240 nan 0.000 0.471 170 S N 3.670 119.375 115.700 0.008 0.000 2.371 170 S HA 0.007 4.476 4.470 -0.001 0.000 0.224 170 S C 0.948 175.552 174.600 0.006 0.000 1.029 170 S CA 0.516 58.721 58.200 0.007 0.000 0.978 170 S CB -0.418 62.785 63.200 0.005 0.000 0.833 170 S HN 0.703 nan 8.310 nan 0.000 0.466 171 Q N 2.720 122.523 119.800 0.006 0.000 2.293 171 Q HA 0.367 4.707 4.340 -0.001 0.000 0.263 171 Q C -0.836 175.168 176.000 0.006 0.000 1.002 171 Q CA 0.078 55.883 55.803 0.003 0.000 0.910 171 Q CB 0.242 28.981 28.738 0.002 0.000 1.185 171 Q HN 0.583 nan 8.270 nan 0.000 0.401 172 N N 3.571 122.274 118.700 0.004 0.000 2.495 172 N HA 0.318 5.057 4.740 -0.001 0.000 0.280 172 N C -0.575 174.933 175.510 -0.003 0.000 1.168 172 N CA -0.823 52.231 53.050 0.008 0.000 0.978 172 N CB 0.864 39.356 38.487 0.008 0.000 1.191 172 N HN 0.475 nan 8.380 nan 0.000 0.497 173 I N 1.971 122.544 120.570 0.005 0.000 2.428 173 I HA 0.237 4.407 4.170 -0.001 0.000 0.289 173 I C -0.306 175.757 176.117 -0.090 0.000 1.019 173 I CA -0.245 61.043 61.300 -0.020 0.000 1.351 173 I CB 0.924 38.948 38.000 0.040 0.000 1.412 173 I HN 0.378 nan 8.210 nan 0.000 0.513 174 L N 6.379 127.505 121.223 -0.162 0.000 2.446 174 L HA 0.566 4.905 4.340 -0.001 0.000 0.268 174 L C -0.526 176.145 176.870 -0.332 0.000 0.975 174 L CA 0.436 55.136 54.840 -0.234 0.000 0.848 174 L CB 1.404 43.386 42.059 -0.128 0.000 1.225 174 L HN 0.684 nan 8.230 nan 0.000 0.410 175 S N 3.712 119.034 115.700 -0.630 0.000 2.929 175 S HA 0.673 5.142 4.470 -0.001 0.000 0.311 175 S C -1.680 172.606 174.600 -0.524 0.000 1.213 175 S CA -0.707 57.161 58.200 -0.553 0.000 0.908 175 S CB 1.385 64.276 63.200 -0.514 0.000 1.287 175 S HN 0.663 nan 8.310 nan 0.000 0.594 176 N N 1.045 119.647 118.700 -0.164 0.000 2.225 176 N HA 0.534 5.273 4.740 -0.001 0.000 0.298 176 N C -1.590 174.107 175.510 0.313 0.000 1.076 176 N CA -0.363 52.748 53.050 0.101 0.000 0.792 176 N CB 1.733 40.254 38.487 0.056 0.000 1.498 176 N HN 0.510 nan 8.380 nan 0.000 0.474 177 L N 1.038 122.473 121.223 0.354 0.000 2.322 177 L HA 0.478 4.817 4.340 -0.001 0.000 0.279 177 L C 0.288 177.215 176.870 0.095 0.000 1.036 177 L CA -0.433 54.497 54.840 0.149 0.000 0.807 177 L CB 1.685 43.789 42.059 0.076 0.000 1.226 177 L HN 0.343 nan 8.230 nan 0.000 0.433 178 T N 2.266 116.768 114.554 -0.087 0.000 2.794 178 T HA 0.609 4.958 4.350 -0.001 0.000 0.280 178 T C -0.760 173.812 174.700 -0.214 0.000 0.987 178 T CA -0.191 61.887 62.100 -0.036 0.000 0.993 178 T CB 0.709 69.553 68.868 -0.039 0.000 0.939 178 T HN 0.107 nan 8.240 nan 0.000 0.449 179 F N 1.199 121.146 119.950 -0.006 0.000 2.593 179 F HA 0.434 4.961 4.527 -0.000 0.000 0.320 179 F C 0.654 176.450 175.800 -0.008 0.000 1.060 179 F CA -1.221 56.771 58.000 -0.013 0.000 0.940 179 F CB 1.573 40.565 39.000 -0.013 0.000 1.268 179 F HN 0.430 nan 8.300 nan 0.000 0.475 180 N N 1.017 119.831 118.700 0.190 0.000 2.530 180 N HA 0.154 4.893 4.740 -0.001 0.000 0.273 180 N C -0.706 174.869 175.510 0.109 0.000 1.173 180 N CA -0.598 52.515 53.050 0.105 0.000 0.967 180 N CB 0.774 39.302 38.487 0.067 0.000 1.109 180 N HN 0.436 nan 8.380 nan 0.000 0.453 181 K N 1.891 122.333 120.400 0.070 0.000 2.401 181 K HA -0.062 4.258 4.320 -0.001 0.000 0.278 181 K C -0.047 176.573 176.600 0.032 0.000 1.018 181 K CA -0.075 56.241 56.287 0.048 0.000 0.981 181 K CB 0.236 32.757 32.500 0.035 0.000 0.933 181 K HN 0.624 nan 8.250 nan 0.000 0.477 182 N N 2.296 121.007 118.700 0.018 0.000 2.725 182 N HA -0.255 4.484 4.740 -0.001 0.000 0.251 182 N C -1.543 173.975 175.510 0.012 0.000 1.031 182 N CA 1.170 54.225 53.050 0.008 0.000 0.720 182 N CB -0.660 37.832 38.487 0.007 0.000 0.930 182 N HN 0.691 nan 8.380 nan 0.000 0.543 183 Q N 0.238 120.050 119.800 0.020 0.000 2.333 183 Q HA 0.389 4.728 4.340 -0.001 0.000 0.267 183 Q C -1.033 174.977 176.000 0.016 0.000 1.012 183 Q CA -0.893 54.926 55.803 0.026 0.000 0.824 183 Q CB 0.703 29.471 28.738 0.050 0.000 1.290 183 Q HN 0.284 nan 8.270 nan 0.000 0.449 184 N N 4.472 123.176 118.700 0.007 0.000 2.488 184 N HA 0.330 5.070 4.740 -0.001 0.000 0.274 184 N C -0.436 175.075 175.510 0.002 0.000 1.111 184 N CA 0.156 53.204 53.050 -0.003 0.000 0.974 184 N CB 0.729 39.213 38.487 -0.006 0.000 1.089 184 N HN 0.597 nan 8.380 nan 0.000 0.465 185 I N -2.093 118.470 120.570 -0.011 0.000 2.934 185 I HA 0.586 4.755 4.170 -0.001 0.000 0.306 185 I C 0.198 176.285 176.117 -0.051 0.000 1.110 185 I CA -1.007 60.287 61.300 -0.009 0.000 1.019 185 I CB 2.169 40.191 38.000 0.037 0.000 1.227 185 I HN 0.333 nan 8.210 nan 0.000 0.434 186 S N 2.236 117.912 115.700 -0.040 0.000 2.713 186 S HA 0.416 4.885 4.470 -0.001 0.000 0.283 186 S C 0.440 175.007 174.600 -0.055 0.000 1.161 186 S CA -0.424 57.758 58.200 -0.030 0.000 0.999 186 S CB 0.952 64.148 63.200 -0.007 0.000 1.039 186 S HN 0.698 nan 8.310 nan 0.000 0.548 187 Y N 0.232 120.590 120.300 0.097 0.000 2.439 187 Y HA 0.058 4.607 4.550 -0.001 0.000 0.292 187 Y C 2.467 178.423 175.900 0.092 0.000 1.130 187 Y CA 1.232 59.441 58.100 0.183 0.000 1.254 187 Y CB -0.129 38.501 38.460 0.282 0.000 1.000 187 Y HN 0.674 nan 8.280 nan 0.000 0.554 188 K N 0.676 121.044 120.400 -0.054 0.000 2.103 188 K HA -0.132 4.187 4.320 -0.001 0.000 0.204 188 K C 1.375 177.914 176.600 -0.103 0.000 1.052 188 K CA 1.798 57.887 56.287 -0.331 0.000 0.945 188 K CB -0.313 31.870 32.500 -0.527 0.000 0.722 188 K HN 0.124 nan 8.250 nan 0.000 0.443 189 D N 0.265 120.630 120.400 -0.058 0.000 2.097 189 D HA -0.163 4.476 4.640 -0.001 0.000 0.195 189 D C 1.791 178.085 176.300 -0.011 0.000 0.989 189 D CA 1.030 55.009 54.000 -0.035 0.000 0.827 189 D CB -0.273 40.517 40.800 -0.017 0.000 0.966 189 D HN 0.135 nan 8.370 nan 0.000 0.456 190 L N 1.517 122.761 121.223 0.034 0.000 2.079 190 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 190 L C 2.141 179.000 176.870 -0.019 0.000 1.081 190 L CA 1.728 56.597 54.840 0.048 0.000 0.752 190 L CB -0.625 41.496 42.059 0.103 0.000 0.896 190 L HN 0.039 nan 8.230 nan 0.000 0.433 191 E N -0.976 119.280 120.200 0.093 0.000 2.085 191 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 191 E C 2.100 178.691 176.600 -0.015 0.000 0.994 191 E CA 1.216 57.676 56.400 0.100 0.000 0.801 191 E CB -0.485 29.360 29.700 0.243 0.000 0.743 191 E HN 0.584 nan 8.360 nan 0.000 0.453 192 G N 0.966 109.746 108.800 -0.032 0.000 2.422 192 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.218 192 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.218 192 G C 1.523 176.355 174.900 -0.112 0.000 1.146 192 G CA 0.955 46.019 45.100 -0.061 0.000 0.769 192 G HN 0.214 nan 8.290 nan 0.000 0.547 193 K N -0.124 120.182 120.400 -0.156 0.000 2.062 193 K HA 0.052 4.372 4.320 -0.001 0.000 0.205 193 K C 2.576 179.015 176.600 -0.269 0.000 1.051 193 K CA 0.848 56.995 56.287 -0.233 0.000 0.941 193 K CB -0.259 32.053 32.500 -0.314 0.000 0.719 193 K HN 0.195 nan 8.250 nan 0.000 0.440 194 V N 2.081 121.819 119.914 -0.294 0.000 2.295 194 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 194 V C 2.064 178.028 176.094 -0.217 0.000 1.049 194 V CA 1.714 63.801 62.300 -0.355 0.000 1.024 194 V CB -0.350 31.146 31.823 -0.545 0.000 0.648 194 V HN 0.281 nan 8.190 nan 0.000 0.447 195 K N -0.206 120.114 120.400 -0.132 0.000 2.147 195 K HA -0.162 4.158 4.320 -0.001 0.000 0.205 195 K C 2.500 179.055 176.600 -0.076 0.000 1.049 195 K CA 1.548 57.794 56.287 -0.068 0.000 0.936 195 K CB -0.323 32.164 32.500 -0.023 0.000 0.722 195 K HN 0.411 nan 8.250 nan 0.000 0.446 196 S N 0.885 116.523 115.700 -0.102 0.000 2.356 196 S HA -0.114 4.355 4.470 -0.001 0.000 0.223 196 S C 2.072 176.619 174.600 -0.089 0.000 1.032 196 S CA 1.491 59.637 58.200 -0.090 0.000 1.005 196 S CB -0.226 62.910 63.200 -0.106 0.000 0.867 196 S HN 0.238 nan 8.310 nan 0.000 0.449 197 V N 0.115 119.945 119.914 -0.141 0.000 2.667 197 V HA 0.057 4.176 4.120 -0.001 0.000 0.252 197 V C 2.240 178.306 176.094 -0.046 0.000 1.065 197 V CA 1.390 63.625 62.300 -0.108 0.000 1.083 197 V CB -0.980 30.686 31.823 -0.263 0.000 0.692 197 V HN 0.462 nan 8.190 nan 0.000 0.468 198 L N 0.217 121.402 121.223 -0.064 0.000 2.046 198 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 198 L C 2.870 179.740 176.870 -0.001 0.000 1.077 198 L CA 2.388 57.219 54.840 -0.016 0.000 0.747 198 L CB -0.379 41.670 42.059 -0.018 0.000 0.896 198 L HN 0.459 nan 8.230 nan 0.000 0.432 199 E N -0.470 119.722 120.200 -0.012 0.000 2.072 199 E HA -0.192 4.158 4.350 -0.001 0.000 0.190 199 E C 2.263 178.863 176.600 0.000 0.000 0.982 199 E CA 1.275 57.672 56.400 -0.005 0.000 0.803 199 E CB 0.126 29.819 29.700 -0.010 0.000 0.755 199 E HN 0.493 nan 8.360 nan 0.000 0.453 200 S N 0.577 116.275 115.700 -0.003 0.000 2.368 200 S HA -0.096 4.374 4.470 -0.001 0.000 0.224 200 S C 1.660 176.272 174.600 0.020 0.000 1.029 200 S CA 1.105 59.308 58.200 0.006 0.000 0.988 200 S CB -0.283 62.919 63.200 0.002 0.000 0.838 200 S HN 0.229 nan 8.310 nan 0.000 0.462 201 N N 1.030 119.752 118.700 0.037 0.000 2.368 201 N HA 0.141 4.880 4.740 -0.001 0.000 0.176 201 N C 1.331 176.864 175.510 0.039 0.000 1.021 201 N CA 0.618 53.698 53.050 0.050 0.000 0.888 201 N CB -0.103 38.442 38.487 0.097 0.000 0.995 201 N HN 0.314 nan 8.380 nan 0.000 0.437 202 R N -0.444 120.076 120.500 0.034 0.000 2.509 202 R HA 0.212 4.551 4.340 -0.001 0.000 0.297 202 R C 0.413 176.725 176.300 0.019 0.000 0.951 202 R CA 0.129 56.246 56.100 0.028 0.000 1.103 202 R CB 0.416 30.736 30.300 0.035 0.000 1.283 202 R HN 0.218 nan 8.270 nan 0.000 0.534 203 G N 2.004 110.813 108.800 0.015 0.000 2.179 203 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.257 203 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.257 203 G C 0.224 175.131 174.900 0.011 0.000 1.010 203 G CA 0.228 45.334 45.100 0.011 0.000 0.736 203 G HN 0.296 nan 8.290 nan 0.000 0.513 204 I N 2.388 122.966 120.570 0.013 0.000 2.322 204 I HA 0.289 4.458 4.170 -0.001 0.000 0.292 204 I C 1.377 177.500 176.117 0.010 0.000 1.060 204 I CA 0.147 61.455 61.300 0.014 0.000 1.309 204 I CB 0.685 38.697 38.000 0.019 0.000 1.415 204 I HN 0.309 nan 8.210 nan 0.000 0.492 205 T N -0.135 114.425 114.554 0.010 0.000 2.849 205 T HA 0.209 4.558 4.350 -0.001 0.000 0.276 205 T C 0.698 175.406 174.700 0.013 0.000 0.971 205 T CA -0.582 61.523 62.100 0.009 0.000 0.949 205 T CB 1.424 70.297 68.868 0.008 0.000 1.093 205 T HN 0.498 nan 8.240 nan 0.000 0.545 206 D N -0.539 119.869 120.400 0.014 0.000 2.178 206 D HA -0.059 4.580 4.640 -0.001 0.000 0.201 206 D C 2.061 178.372 176.300 0.019 0.000 0.980 206 D CA 0.716 54.728 54.000 0.020 0.000 0.842 206 D CB -0.174 40.640 40.800 0.024 0.000 0.948 206 D HN 0.343 nan 8.370 nan 0.000 0.472 207 V N 0.928 120.851 119.914 0.015 0.000 2.343 207 V HA -0.235 3.884 4.120 -0.001 0.000 0.247 207 V C 1.712 177.814 176.094 0.013 0.000 1.051 207 V CA 1.731 64.039 62.300 0.013 0.000 1.036 207 V CB -0.363 31.466 31.823 0.010 0.000 0.654 207 V HN 0.274 nan 8.190 nan 0.000 0.451 208 D N -0.068 120.340 120.400 0.014 0.000 2.144 208 D HA -0.121 4.519 4.640 -0.001 0.000 0.199 208 D C 2.173 178.483 176.300 0.017 0.000 0.984 208 D CA 1.151 55.160 54.000 0.014 0.000 0.834 208 D CB -0.106 40.703 40.800 0.014 0.000 0.955 208 D HN 0.359 nan 8.370 nan 0.000 0.465 209 L N 0.601 121.837 121.223 0.021 0.000 2.046 209 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 209 L C 2.667 179.550 176.870 0.021 0.000 1.077 209 L CA 1.104 55.959 54.840 0.026 0.000 0.747 209 L CB -0.285 41.794 42.059 0.034 0.000 0.896 209 L HN -0.071 nan 8.230 nan 0.000 0.432 210 R N 0.011 120.522 120.500 0.018 0.000 2.092 210 R HA -0.084 4.255 4.340 -0.001 0.000 0.231 210 R C 2.121 178.427 176.300 0.010 0.000 1.119 210 R CA 1.051 57.159 56.100 0.013 0.000 0.970 210 R CB -0.267 30.041 30.300 0.013 0.000 0.864 210 R HN 0.367 nan 8.270 nan 0.000 0.440 211 L N 1.255 122.484 121.223 0.011 0.000 2.554 211 L HA 0.017 4.356 4.340 -0.001 0.000 0.226 211 L C 1.126 178.002 176.870 0.009 0.000 1.137 211 L CA -0.153 54.693 54.840 0.009 0.000 0.863 211 L CB -0.206 41.858 42.059 0.009 0.000 0.985 211 L HN 0.124 nan 8.230 nan 0.000 0.451 212 S N -0.665 115.041 115.700 0.011 0.000 2.600 212 S HA 0.106 4.575 4.470 -0.001 0.000 0.265 212 S C 0.973 175.578 174.600 0.008 0.000 1.325 212 S CA -0.565 57.642 58.200 0.012 0.000 1.002 212 S CB 1.279 64.489 63.200 0.016 0.000 0.921 212 S HN 0.115 nan 8.310 nan 0.000 0.554 213 K N 0.007 120.411 120.400 0.008 0.000 2.076 213 K HA 0.069 4.388 4.320 -0.001 0.000 0.204 213 K C 0.832 177.434 176.600 0.003 0.000 1.051 213 K CA 0.878 57.167 56.287 0.004 0.000 0.949 213 K CB -0.017 32.486 32.500 0.004 0.000 0.726 213 K HN 0.738 nan 8.250 nan 0.000 0.443 214 Q N -0.574 119.230 119.800 0.007 0.000 2.295 214 Q HA 0.470 4.809 4.340 -0.001 0.000 0.268 214 Q C -2.220 173.789 176.000 0.016 0.000 1.010 214 Q CA -0.533 55.274 55.803 0.006 0.000 0.856 214 Q CB 2.296 31.035 28.738 0.002 0.000 1.349 214 Q HN 0.138 nan 8.270 nan 0.000 0.412 215 A N 3.914 126.745 122.820 0.019 0.000 2.353 215 A HA 0.782 5.101 4.320 -0.001 0.000 0.299 215 A C -1.378 176.232 177.584 0.044 0.000 1.089 215 A CA -0.543 51.517 52.037 0.038 0.000 0.736 215 A CB 1.103 20.129 19.000 0.044 0.000 1.195 215 A HN 0.744 nan 8.150 nan 0.000 0.447 216 K N 0.656 121.095 120.400 0.064 0.000 2.533 216 K HA 0.800 5.120 4.320 -0.001 0.000 0.284 216 K C -1.484 175.207 176.600 0.151 0.000 1.025 216 K CA -0.834 55.485 56.287 0.054 0.000 0.900 216 K CB 1.566 34.059 32.500 -0.013 0.000 1.519 216 K HN 1.111 nan 8.250 nan 0.000 0.432 217 Y N -2.115 118.201 120.300 0.026 0.000 2.544 217 Y HA 0.588 5.138 4.550 -0.001 0.000 0.342 217 Y C -1.613 174.306 175.900 0.032 0.000 1.062 217 Y CA -0.837 57.283 58.100 0.033 0.000 1.023 217 Y CB 2.266 40.749 38.460 0.039 0.000 1.308 217 Y HN 0.553 nan 8.280 nan 0.000 0.457 218 T N 3.387 118.042 114.554 0.169 0.000 2.792 218 T HA 0.545 4.895 4.350 -0.001 0.000 0.280 218 T C -1.054 173.718 174.700 0.119 0.000 0.990 218 T CA -0.673 61.462 62.100 0.058 0.000 0.960 218 T CB 1.340 70.225 68.868 0.029 0.000 0.939 218 T HN 0.593 nan 8.240 nan 0.000 0.439 219 V N 5.166 125.106 119.914 0.043 0.000 2.370 219 V HA 0.362 4.481 4.120 -0.001 0.000 0.279 219 V C 0.033 175.885 176.094 -0.404 0.000 1.029 219 V CA -1.009 61.210 62.300 -0.135 0.000 0.870 219 V CB 0.914 32.639 31.823 -0.163 0.000 0.984 219 V HN 0.767 nan 8.190 nan 0.000 0.451 220 N N 4.513 123.001 118.700 -0.354 0.000 2.426 220 N HA 0.512 5.252 4.740 -0.001 0.000 0.275 220 N C -0.800 174.461 175.510 -0.415 0.000 1.019 220 N CA -0.179 52.705 53.050 -0.277 0.000 0.941 220 N CB 1.714 40.142 38.487 -0.098 0.000 1.123 220 N HN 0.422 nan 8.380 nan 0.000 0.486 221 F N 0.859 120.826 119.950 0.027 0.000 2.403 221 F HA 0.324 4.850 4.527 -0.001 0.000 0.326 221 F C 1.946 177.748 175.800 0.003 0.000 1.081 221 F CA -0.780 57.225 58.000 0.008 0.000 1.041 221 F CB 1.445 40.452 39.000 0.012 0.000 1.234 221 F HN 0.257 nan 8.300 nan 0.000 0.503 222 K N 0.534 121.047 120.400 0.190 0.000 2.211 222 K HA -0.177 4.143 4.320 -0.001 0.000 0.204 222 K C 1.184 177.838 176.600 0.090 0.000 1.047 222 K CA 1.427 57.774 56.287 0.099 0.000 0.935 222 K CB -0.286 32.256 32.500 0.070 0.000 0.728 222 K HN 0.558 nan 8.250 nan 0.000 0.452 223 N N -0.207 118.559 118.700 0.111 0.000 2.434 223 N HA -0.005 4.734 4.740 -0.001 0.000 0.196 223 N C 0.912 176.468 175.510 0.076 0.000 1.183 223 N CA 0.931 54.023 53.050 0.071 0.000 0.849 223 N CB 0.520 39.032 38.487 0.042 0.000 0.992 223 N HN 0.252 nan 8.380 nan 0.000 0.460 224 G N -0.783 108.077 108.800 0.099 0.000 2.217 224 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.246 224 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.246 224 G C 0.287 175.252 174.900 0.108 0.000 0.990 224 G CA 0.536 45.685 45.100 0.083 0.000 0.627 224 G HN 0.814 nan 8.290 nan 0.000 0.522 225 T N -1.005 113.647 114.554 0.163 0.000 2.816 225 T HA 0.660 5.009 4.350 -0.001 0.000 0.282 225 T C -0.052 174.839 174.700 0.319 0.000 0.993 225 T CA 0.552 62.771 62.100 0.197 0.000 0.994 225 T CB 1.967 70.930 68.868 0.158 0.000 1.025 225 T HN 1.240 nan 8.240 nan 0.000 0.529 226 K N -0.662 119.909 120.400 0.284 0.000 2.555 226 K HA 0.733 5.052 4.320 -0.001 0.000 0.279 226 K C -1.759 174.984 176.600 0.238 0.000 0.986 226 K CA -1.273 55.152 56.287 0.229 0.000 0.880 226 K CB 1.815 34.361 32.500 0.078 0.000 1.474 226 K HN 0.542 nan 8.250 nan 0.000 0.433 227 K N 1.093 121.600 120.400 0.179 0.000 2.535 227 K HA 0.359 4.678 4.320 -0.001 0.000 0.250 227 K C -1.904 174.680 176.600 -0.026 0.000 0.948 227 K CA -0.668 55.690 56.287 0.119 0.000 0.796 227 K CB 2.217 34.875 32.500 0.265 0.000 1.216 227 K HN 0.530 nan 8.250 nan 0.000 0.432 228 V N 5.511 125.370 119.914 -0.093 0.000 2.394 228 V HA 0.532 4.652 4.120 -0.001 0.000 0.282 228 V C -0.184 175.746 176.094 -0.272 0.000 1.031 228 V CA -0.796 61.405 62.300 -0.164 0.000 0.881 228 V CB 1.185 32.947 31.823 -0.101 0.000 0.982 228 V HN 0.614 nan 8.190 nan 0.000 0.451 229 I N 3.342 123.643 120.570 -0.449 0.000 2.474 229 I HA 0.387 4.556 4.170 -0.001 0.000 0.294 229 I C -0.251 175.678 176.117 -0.314 0.000 1.005 229 I CA -0.486 60.522 61.300 -0.488 0.000 1.113 229 I CB 1.880 39.362 38.000 -0.864 0.000 1.289 229 I HN 0.584 nan 8.210 nan 0.000 0.436 230 D N 6.203 126.486 120.400 -0.196 0.000 2.339 230 D HA 0.200 4.839 4.640 -0.001 0.000 0.241 230 D C 0.978 177.246 176.300 -0.054 0.000 1.183 230 D CA -0.190 53.746 54.000 -0.106 0.000 0.859 230 D CB 1.124 41.862 40.800 -0.102 0.000 1.067 230 D HN 0.423 nan 8.370 nan 0.000 0.484 231 L N 3.425 124.662 121.223 0.024 0.000 2.456 231 L HA -0.091 4.248 4.340 -0.001 0.000 0.224 231 L C 2.123 179.023 176.870 0.051 0.000 1.148 231 L CA 0.800 55.697 54.840 0.095 0.000 0.825 231 L CB 0.021 42.166 42.059 0.143 0.000 0.937 231 L HN 0.293 nan 8.230 nan 0.000 0.450 232 K N -1.064 119.341 120.400 0.007 0.000 2.305 232 K HA 0.024 4.343 4.320 -0.001 0.000 0.199 232 K C 1.076 177.656 176.600 -0.033 0.000 1.047 232 K CA 0.001 56.287 56.287 -0.003 0.000 0.976 232 K CB 0.247 32.741 32.500 -0.010 0.000 0.765 232 K HN 0.048 nan 8.250 nan 0.000 0.474 233 S N -0.214 115.437 115.700 -0.082 0.000 2.565 233 S HA 0.237 4.706 4.470 -0.001 0.000 0.276 233 S C 0.844 175.289 174.600 -0.258 0.000 1.326 233 S CA -0.561 57.544 58.200 -0.158 0.000 1.045 233 S CB 1.219 64.296 63.200 -0.205 0.000 0.918 233 S HN 0.353 nan 8.310 nan 0.000 0.505 234 G N 3.595 112.255 108.800 -0.233 0.000 3.393 234 G HA2 0.264 4.223 3.960 -0.001 0.000 0.255 234 G HA3 0.264 4.223 3.960 -0.001 0.000 0.255 234 G C -0.079 174.605 174.900 -0.360 0.000 1.097 234 G CA -0.197 44.775 45.100 -0.213 0.000 0.780 234 G HN 0.593 nan 8.290 nan 0.000 0.540 235 I N 1.580 121.854 120.570 -0.493 0.000 2.330 235 I HA 0.427 4.597 4.170 -0.001 0.000 0.289 235 I C -0.969 174.851 176.117 -0.495 0.000 1.001 235 I CA -1.505 59.603 61.300 -0.320 0.000 1.193 235 I CB 0.401 38.300 38.000 -0.169 0.000 1.345 235 I HN 0.004 nan 8.210 nan 0.000 0.461 236 Y N 2.941 123.248 120.300 0.012 0.000 2.468 236 Y HA 0.421 4.970 4.550 -0.001 0.000 0.342 236 Y C 1.037 176.946 175.900 0.016 0.000 1.021 236 Y CA -1.079 57.033 58.100 0.019 0.000 1.079 236 Y CB 1.592 40.105 38.460 0.089 0.000 1.226 236 Y HN 0.540 nan 8.280 nan 0.000 0.460 237 T N -0.959 113.672 114.554 0.128 0.000 2.832 237 T HA 0.514 4.864 4.350 -0.001 0.000 0.296 237 T C 0.511 175.327 174.700 0.193 0.000 0.968 237 T CA -0.812 61.346 62.100 0.095 0.000 1.107 237 T CB 1.012 69.871 68.868 -0.015 0.000 0.916 237 T HN 0.856 nan 8.240 nan 0.000 0.517 238 A N 4.112 127.015 122.820 0.139 0.000 3.065 238 A HA 0.153 4.473 4.320 -0.001 0.000 0.262 238 A C 0.691 178.366 177.584 0.151 0.000 1.901 238 A CA -0.454 51.664 52.037 0.136 0.000 1.475 238 A CB -1.233 17.817 19.000 0.083 0.000 0.984 238 A HN 0.788 nan 8.150 nan 0.000 0.618 239 N N 0.846 119.706 118.700 0.267 0.000 2.437 239 N HA 0.395 5.134 4.740 -0.001 0.000 0.259 239 N C -1.383 174.265 175.510 0.230 0.000 0.983 239 N CA -0.260 52.986 53.050 0.327 0.000 0.937 239 N CB 1.148 39.990 38.487 0.592 0.000 1.122 239 N HN 0.295 nan 8.380 nan 0.000 0.499 240 L N 5.306 126.584 121.223 0.092 0.000 2.277 240 L HA 0.521 4.861 4.340 -0.001 0.000 0.284 240 L C 0.046 176.905 176.870 -0.019 0.000 1.028 240 L CA -0.529 54.312 54.840 0.000 0.000 0.835 240 L CB 0.409 42.477 42.059 0.014 0.000 1.215 240 L HN 0.423 nan 8.230 nan 0.000 0.425 241 I N -0.155 120.377 120.570 -0.064 0.000 2.750 241 I HA 0.575 4.744 4.170 -0.001 0.000 0.308 241 I C -0.281 175.805 176.117 -0.051 0.000 1.016 241 I CA -0.843 60.416 61.300 -0.067 0.000 1.098 241 I CB 1.922 39.895 38.000 -0.045 0.000 1.279 241 I HN 0.403 nan 8.210 nan 0.000 0.454 242 N N 2.403 121.079 118.700 -0.040 0.000 2.426 242 N HA 0.106 4.845 4.740 -0.001 0.000 0.275 242 N C 1.004 176.481 175.510 -0.054 0.000 1.019 242 N CA 0.146 53.175 53.050 -0.035 0.000 0.941 242 N CB 1.862 40.331 38.487 -0.029 0.000 1.123 242 N HN 0.884 nan 8.380 nan 0.000 0.486 243 S N 2.149 117.797 115.700 -0.087 0.000 2.402 243 S HA -0.149 4.320 4.470 -0.001 0.000 0.233 243 S C 1.551 176.040 174.600 -0.184 0.000 1.030 243 S CA 1.177 59.246 58.200 -0.218 0.000 1.003 243 S CB -0.173 62.960 63.200 -0.111 0.000 0.813 243 S HN 0.509 nan 8.310 nan 0.000 0.477 244 S N 1.594 117.249 115.700 -0.074 0.000 2.555 244 S HA 0.045 4.514 4.470 -0.001 0.000 0.230 244 S C 0.762 175.352 174.600 -0.018 0.000 0.978 244 S CA 0.692 58.867 58.200 -0.042 0.000 0.934 244 S CB -0.259 62.932 63.200 -0.014 0.000 0.766 244 S HN 0.551 nan 8.310 nan 0.000 0.533 245 D N 0.874 121.278 120.400 0.007 0.000 2.350 245 D HA 0.203 4.842 4.640 -0.001 0.000 0.213 245 D C 0.267 176.669 176.300 0.170 0.000 1.031 245 D CA 0.101 54.157 54.000 0.093 0.000 0.861 245 D CB 0.165 41.028 40.800 0.105 0.000 0.926 245 D HN 0.371 nan 8.370 nan 0.000 0.520 246 I N 1.441 122.021 120.570 0.017 0.000 2.396 246 I HA 0.036 4.205 4.170 -0.001 0.000 0.289 246 I C 1.686 177.743 176.117 -0.101 0.000 1.056 246 I CA -0.012 61.219 61.300 -0.115 0.000 1.365 246 I CB 1.524 39.330 38.000 -0.323 0.000 1.407 246 I HN -0.244 nan 8.210 nan 0.000 0.509 247 K N 4.457 124.800 120.400 -0.095 0.000 2.141 247 K HA 0.063 4.383 4.320 -0.001 0.000 0.202 247 K C 0.427 177.001 176.600 -0.043 0.000 1.045 247 K CA 0.760 57.019 56.287 -0.046 0.000 0.971 247 K CB 0.414 32.902 32.500 -0.021 0.000 0.795 247 K HN 0.801 nan 8.250 nan 0.000 0.459 248 S N -0.978 114.682 115.700 -0.067 0.000 2.615 248 S HA 0.480 4.950 4.470 -0.001 0.000 0.268 248 S C -1.046 173.548 174.600 -0.011 0.000 1.146 248 S CA -1.125 57.069 58.200 -0.010 0.000 0.818 248 S CB 1.203 64.408 63.200 0.009 0.000 1.111 248 S HN 0.084 nan 8.310 nan 0.000 0.465 249 I N 1.516 122.129 120.570 0.072 0.000 2.569 249 I HA 0.439 4.609 4.170 -0.001 0.000 0.290 249 I C -1.312 174.892 176.117 0.145 0.000 1.088 249 I CA -0.774 60.586 61.300 0.101 0.000 1.047 249 I CB 2.282 40.338 38.000 0.093 0.000 1.237 249 I HN 0.589 nan 8.210 nan 0.000 0.421 250 N N 7.436 126.219 118.700 0.138 0.000 2.443 250 N HA 0.558 5.298 4.740 -0.001 0.000 0.269 250 N C -0.954 174.653 175.510 0.162 0.000 0.985 250 N CA -0.371 52.758 53.050 0.132 0.000 0.921 250 N CB 2.447 40.986 38.487 0.087 0.000 1.195 250 N HN 0.429 nan 8.380 nan 0.000 0.492 251 I N 1.834 122.498 120.570 0.156 0.000 2.377 251 I HA 0.307 4.476 4.170 -0.001 0.000 0.293 251 I C -0.119 176.066 176.117 0.114 0.000 0.987 251 I CA -0.571 60.819 61.300 0.150 0.000 1.185 251 I CB 1.065 39.126 38.000 0.101 0.000 1.341 251 I HN 0.205 nan 8.210 nan 0.000 0.455 252 N N 7.319 126.081 118.700 0.103 0.000 2.371 252 N HA 0.498 5.237 4.740 -0.001 0.000 0.291 252 N C -1.374 174.172 175.510 0.060 0.000 1.053 252 N CA -0.531 52.562 53.050 0.071 0.000 0.870 252 N CB 2.911 41.432 38.487 0.056 0.000 1.503 252 N HN 0.272 nan 8.380 nan 0.000 0.485 253 I N 1.834 122.433 120.570 0.048 0.000 2.436 253 I HA 0.250 4.420 4.170 -0.001 0.000 0.289 253 I C 0.221 176.356 176.117 0.029 0.000 1.010 253 I CA -0.287 61.036 61.300 0.039 0.000 1.098 253 I CB 1.122 39.145 38.000 0.038 0.000 1.266 253 I HN 0.473 nan 8.210 nan 0.000 0.434 254 D N 0.000 120.414 120.400 0.023 0.000 6.856 254 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 254 D CA 0.000 54.010 54.000 0.017 0.000 0.868 254 D CB 0.000 40.809 40.800 0.015 0.000 0.688 254 D HN 0.000 nan 8.370 nan 0.000 0.683