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 2itl_1_A DATA FIRST_RESID 134 DATA SEQUENCE DPKDFPSELL SFLSHAVFSN RTLACFAIYT TKEKAALLYK KIMEKYSVTF DATA SEQUENCE ISRHNSYNHN ILFFLTPHRH RVSAINNYAQ KLCTFSFLIC KGVNKEYLMY DATA SEQUENCE SALTRDPFSV IEESLPGGLK 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 134 D HA 0.000 nan 4.640 nan 0.000 0.175 134 D C 0.000 175.943 176.300 -0.595 0.000 2.045 134 D CA 0.000 53.680 54.000 -0.533 0.000 0.868 134 D CB 0.000 40.479 40.800 -0.535 0.000 0.688 135 P HA 0.210 nan 4.420 nan 0.000 0.267 135 P C 0.357 177.452 177.300 -0.341 0.000 1.200 135 P CA -0.062 62.694 63.100 -0.573 0.000 0.772 135 P CB 0.926 32.177 31.700 -0.748 0.000 0.855 136 K N 0.431 120.754 120.400 -0.128 0.000 2.353 136 K HA 0.133 4.454 4.320 0.002 0.000 0.195 136 K C 0.236 176.873 176.600 0.062 0.000 1.031 136 K CA 0.242 56.511 56.287 -0.030 0.000 1.079 136 K CB 0.374 32.862 32.500 -0.021 0.000 0.857 136 K HN 0.480 nan 8.250 nan 0.000 0.535 137 D N -1.509 118.954 120.400 0.105 0.000 2.692 137 D HA 0.208 4.849 4.640 0.002 0.000 0.303 137 D C -0.952 175.520 176.300 0.286 0.000 1.278 137 D CA -0.807 53.324 54.000 0.217 0.000 0.852 137 D CB 0.710 41.622 40.800 0.186 0.000 1.375 137 D HN -0.263 nan 8.370 nan 0.000 0.453 138 F N 0.627 120.708 119.950 0.218 0.000 2.586 138 F HA 0.225 4.754 4.527 0.003 0.000 0.335 138 F C -1.263 174.566 175.800 0.048 0.000 1.210 138 F CA -0.516 57.513 58.000 0.047 0.000 1.359 138 F CB -0.057 38.924 39.000 -0.032 0.000 1.142 138 F HN 0.064 nan 8.300 nan 0.000 0.606 139 P HA -0.021 nan 4.420 nan 0.000 0.264 139 P C 0.167 177.567 177.300 0.166 0.000 1.183 139 P CA 0.455 63.675 63.100 0.201 0.000 0.763 139 P CB 0.539 32.512 31.700 0.454 0.000 0.807 140 S N 2.318 118.072 115.700 0.090 0.000 2.402 140 S HA -0.221 4.251 4.470 0.002 0.000 0.233 140 S C 1.484 176.098 174.600 0.023 0.000 1.030 140 S CA 1.477 59.702 58.200 0.041 0.000 1.003 140 S CB -0.619 62.586 63.200 0.009 0.000 0.813 140 S HN 0.683 nan 8.310 nan 0.000 0.477 141 E N 1.349 121.604 120.200 0.091 0.000 2.418 141 E HA -0.050 4.301 4.350 0.002 0.000 0.197 141 E C 1.515 178.083 176.600 -0.053 0.000 1.026 141 E CA 0.683 57.122 56.400 0.065 0.000 0.862 141 E CB -0.326 29.491 29.700 0.195 0.000 0.799 141 E HN 0.502 nan 8.360 nan 0.000 0.518 142 L N 0.305 121.512 121.223 -0.025 0.000 2.556 142 L HA 0.156 4.498 4.340 0.002 0.000 0.226 142 L C 2.412 179.112 176.870 -0.285 0.000 1.089 142 L CA -0.094 54.667 54.840 -0.133 0.000 0.864 142 L CB -0.139 41.931 42.059 0.019 0.000 1.067 142 L HN 0.012 nan 8.230 nan 0.000 0.477 143 L N 0.244 121.380 121.223 -0.146 0.000 2.129 143 L HA -0.215 4.126 4.340 0.002 0.000 0.212 143 L C 2.739 179.587 176.870 -0.036 0.000 1.087 143 L CA 1.727 56.565 54.840 -0.004 0.000 0.757 143 L CB -0.687 41.388 42.059 0.026 0.000 0.896 143 L HN 0.420 nan 8.230 nan 0.000 0.434 144 S N -0.582 114.920 115.700 -0.331 0.000 2.507 144 S HA -0.085 4.386 4.470 0.002 0.000 0.235 144 S C 1.438 175.917 174.600 -0.201 0.000 0.988 144 S CA 0.582 58.623 58.200 -0.266 0.000 0.944 144 S CB -0.416 62.584 63.200 -0.332 0.000 0.762 144 S HN 0.340 nan 8.310 nan 0.000 0.526 145 F N 1.282 121.199 119.950 -0.055 0.000 2.746 145 F HA 0.524 5.052 4.527 0.002 0.000 0.297 145 F C 0.798 176.484 175.800 -0.190 0.000 1.113 145 F CA -1.087 56.848 58.000 -0.109 0.000 1.367 145 F CB -0.388 38.540 39.000 -0.121 0.000 1.111 145 F HN 0.137 nan 8.300 nan 0.000 0.590 146 L N -0.698 120.435 121.223 -0.150 0.000 2.352 146 L HA 0.413 4.754 4.340 0.002 0.000 0.269 146 L C 0.646 177.171 176.870 -0.574 0.000 1.034 146 L CA -0.946 53.683 54.840 -0.351 0.000 0.806 146 L CB 1.566 43.373 42.059 -0.420 0.000 1.244 146 L HN -0.196 nan 8.230 nan 0.000 0.447 147 S N -0.237 115.194 115.700 -0.448 0.000 2.545 147 S HA 0.190 4.661 4.470 0.002 0.000 0.275 147 S C 0.424 174.733 174.600 -0.485 0.000 1.299 147 S CA -0.438 57.523 58.200 -0.398 0.000 1.048 147 S CB 0.238 63.321 63.200 -0.196 0.000 0.938 147 S HN 0.580 nan 8.310 nan 0.000 0.496 148 H N 2.734 121.803 119.070 -0.002 0.000 2.594 148 H HA 0.328 4.885 4.556 0.002 0.000 0.279 148 H C 0.882 176.230 175.328 0.034 0.000 1.042 148 H CA 0.185 56.244 56.048 0.019 0.000 1.177 148 H CB -0.426 29.349 29.762 0.021 0.000 1.524 148 H HN 0.679 nan 8.280 nan 0.000 0.537 149 A N 1.364 124.230 122.820 0.076 0.000 2.567 149 A HA 0.144 4.465 4.320 0.002 0.000 0.240 149 A C 1.258 178.874 177.584 0.053 0.000 1.053 149 A CA 0.350 52.437 52.037 0.083 0.000 0.755 149 A CB 0.390 19.422 19.000 0.054 0.000 0.978 149 A HN 0.263 nan 8.150 nan 0.000 0.507 150 V N 2.355 122.290 119.914 0.036 0.000 3.548 150 V HA 0.277 4.398 4.120 0.002 0.000 0.279 150 V C 0.316 176.205 176.094 -0.342 0.000 1.446 150 V CA 0.510 62.710 62.300 -0.167 0.000 1.023 150 V CB -0.211 31.451 31.823 -0.268 0.000 0.820 150 V HN 0.807 nan 8.190 nan 0.000 0.438 151 F N 0.438 120.411 119.950 0.038 0.000 2.668 151 F HA 0.502 5.031 4.527 0.003 0.000 0.301 151 F C 0.910 176.726 175.800 0.028 0.000 1.106 151 F CA 0.042 58.061 58.000 0.031 0.000 1.289 151 F CB 0.844 39.860 39.000 0.027 0.000 1.006 151 F HN 0.078 nan 8.300 nan 0.000 0.535 152 S N 0.139 115.919 115.700 0.132 0.000 2.509 152 S HA 0.331 4.802 4.470 0.002 0.000 0.297 152 S C 0.662 175.301 174.600 0.064 0.000 1.118 152 S CA -0.592 57.666 58.200 0.095 0.000 1.074 152 S CB 0.638 63.882 63.200 0.073 0.000 1.038 152 S HN 0.172 nan 8.310 nan 0.000 0.498 153 N N 2.389 121.124 118.700 0.058 0.000 2.251 153 N HA 0.087 4.829 4.740 0.002 0.000 0.217 153 N C 0.190 175.725 175.510 0.042 0.000 1.124 153 N CA -0.087 52.991 53.050 0.048 0.000 0.843 153 N CB 0.050 38.563 38.487 0.044 0.000 1.024 153 N HN 0.585 nan 8.380 nan 0.000 0.501 154 R N 1.691 122.214 120.500 0.038 0.000 2.585 154 R HA 0.015 4.357 4.340 0.002 0.000 0.275 154 R C -0.014 176.309 176.300 0.037 0.000 1.018 154 R CA 0.360 56.477 56.100 0.027 0.000 1.072 154 R CB 0.322 30.631 30.300 0.015 0.000 0.953 154 R HN 0.053 nan 8.270 nan 0.000 0.419 155 T N 3.177 117.749 114.554 0.031 0.000 2.929 155 T HA 0.567 4.918 4.350 0.002 0.000 0.284 155 T C 0.305 175.019 174.700 0.024 0.000 1.014 155 T CA -0.934 61.201 62.100 0.057 0.000 1.051 155 T CB 1.157 70.047 68.868 0.037 0.000 1.028 155 T HN 0.602 nan 8.240 nan 0.000 0.485 156 L N -1.030 120.227 121.223 0.056 0.000 2.223 156 L HA 0.971 5.312 4.340 0.002 0.000 0.243 156 L C 0.136 176.946 176.870 -0.101 0.000 1.105 156 L CA -1.575 53.205 54.840 -0.100 0.000 0.943 156 L CB 1.067 42.968 42.059 -0.263 0.000 1.542 156 L HN 0.699 nan 8.230 nan 0.000 0.437 157 A N -0.665 121.972 122.820 -0.304 0.000 2.630 157 A HA 0.548 4.869 4.320 0.002 0.000 0.287 157 A C -0.278 177.082 177.584 -0.374 0.000 1.040 157 A CA -0.053 51.887 52.037 -0.161 0.000 0.971 157 A CB -0.221 18.739 19.000 -0.066 0.000 1.241 157 A HN 0.639 nan 8.150 nan 0.000 0.558 158 C N -0.317 118.443 119.300 -0.900 0.000 2.608 158 C HA 0.855 5.316 4.460 0.002 0.000 0.325 158 C C -1.834 172.327 174.990 -1.383 0.000 1.147 158 C CA -0.862 57.626 59.018 -0.883 0.000 1.359 158 C CB 0.240 27.639 27.740 -0.568 0.000 1.912 158 C HN 0.363 nan 8.230 nan 0.000 0.466 159 F N 3.330 122.784 119.950 -0.826 0.000 2.626 159 F HA 0.829 5.358 4.527 0.003 0.000 0.311 159 F C 0.247 175.525 175.800 -0.870 0.000 1.088 159 F CA -0.397 57.102 58.000 -0.835 0.000 0.949 159 F CB 1.820 40.256 39.000 -0.941 0.000 1.322 159 F HN 0.820 nan 8.300 nan 0.000 0.461 160 A N 1.588 124.278 122.820 -0.218 0.000 2.475 160 A HA 0.919 5.240 4.320 0.002 0.000 0.301 160 A C -1.531 176.310 177.584 0.429 0.000 1.059 160 A CA -0.614 51.466 52.037 0.071 0.000 0.710 160 A CB 1.436 20.447 19.000 0.018 0.000 1.288 160 A HN 0.702 nan 8.150 nan 0.000 0.408 161 I N 1.457 122.367 120.570 0.568 0.000 2.533 161 I HA 0.312 4.483 4.170 0.002 0.000 0.290 161 I C -1.596 174.749 176.117 0.380 0.000 1.056 161 I CA -0.609 60.986 61.300 0.492 0.000 1.057 161 I CB 2.080 40.312 38.000 0.387 0.000 1.240 161 I HN 0.691 nan 8.210 nan 0.000 0.423 162 Y N 5.374 125.598 120.300 -0.128 0.000 2.328 162 Y HA 0.681 5.232 4.550 0.003 0.000 0.337 162 Y C -0.060 175.565 175.900 -0.458 0.000 0.966 162 Y CA -0.548 57.357 58.100 -0.326 0.000 1.136 162 Y CB 1.513 39.517 38.460 -0.760 0.000 1.170 162 Y HN 0.655 nan 8.280 nan 0.000 0.470 163 T N 2.238 116.582 114.554 -0.350 0.000 2.653 163 T HA 0.370 4.721 4.350 0.002 0.000 0.306 163 T C -0.848 173.618 174.700 -0.392 0.000 1.426 163 T CA -0.108 61.417 62.100 -0.958 0.000 1.008 163 T CB 0.514 69.082 68.868 -0.499 0.000 1.692 163 T HN 0.645 nan 8.240 nan 0.000 0.483 164 T N 0.545 114.948 114.554 -0.251 0.000 2.868 164 T HA 0.393 4.744 4.350 0.002 0.000 0.292 164 T C 1.274 176.034 174.700 0.100 0.000 1.028 164 T CA -0.266 61.897 62.100 0.105 0.000 1.059 164 T CB 0.598 69.527 68.868 0.103 0.000 0.991 164 T HN 0.687 nan 8.240 nan 0.000 0.531 165 K N 0.873 121.354 120.400 0.134 0.000 2.059 165 K HA -0.200 4.121 4.320 0.002 0.000 0.212 165 K C 2.292 178.930 176.600 0.062 0.000 1.050 165 K CA 2.100 58.445 56.287 0.097 0.000 0.927 165 K CB -0.244 32.303 32.500 0.077 0.000 0.714 165 K HN 0.655 nan 8.250 nan 0.000 0.447 166 E N 0.803 121.034 120.200 0.052 0.000 2.058 166 E HA -0.152 4.200 4.350 0.002 0.000 0.194 166 E C 1.828 178.442 176.600 0.023 0.000 0.997 166 E CA 1.232 57.653 56.400 0.035 0.000 0.801 166 E CB 0.037 29.759 29.700 0.036 0.000 0.746 166 E HN 0.071 nan 8.360 nan 0.000 0.450 167 K N -0.012 120.394 120.400 0.010 0.000 2.167 167 K HA 0.150 4.471 4.320 0.002 0.000 0.203 167 K C 1.906 178.512 176.600 0.011 0.000 1.052 167 K CA 0.999 57.278 56.287 -0.014 0.000 0.956 167 K CB -0.266 32.195 32.500 -0.065 0.000 0.735 167 K HN 0.149 nan 8.250 nan 0.000 0.451 168 A N 1.127 123.972 122.820 0.041 0.000 1.929 168 A HA 0.027 4.349 4.320 0.002 0.000 0.216 168 A C 2.339 179.990 177.584 0.111 0.000 1.176 168 A CA 1.631 53.727 52.037 0.097 0.000 0.628 168 A CB -0.429 18.653 19.000 0.137 0.000 0.816 168 A HN 0.236 nan 8.150 nan 0.000 0.444 169 A N -0.224 122.637 122.820 0.068 0.000 1.902 169 A HA -0.020 4.301 4.320 0.002 0.000 0.217 169 A C 2.135 179.767 177.584 0.079 0.000 1.181 169 A CA 1.695 53.761 52.037 0.049 0.000 0.623 169 A CB -0.626 18.382 19.000 0.014 0.000 0.818 169 A HN 0.687 nan 8.150 nan 0.000 0.443 170 L N -0.261 120.994 121.223 0.053 0.000 1.994 170 L HA -0.085 4.256 4.340 0.002 0.000 0.208 170 L C 2.279 179.180 176.870 0.053 0.000 1.071 170 L CA 1.773 56.637 54.840 0.040 0.000 0.745 170 L CB -0.471 41.592 42.059 0.007 0.000 0.892 170 L HN 0.381 nan 8.230 nan 0.000 0.431 171 L N -1.664 119.588 121.223 0.050 0.000 2.131 171 L HA -0.243 4.098 4.340 0.002 0.000 0.210 171 L C 2.477 179.374 176.870 0.045 0.000 1.092 171 L CA 1.337 56.200 54.840 0.038 0.000 0.759 171 L CB -0.746 41.335 42.059 0.036 0.000 0.903 171 L HN 0.393 nan 8.230 nan 0.000 0.435 172 Y N 1.461 121.748 120.300 -0.023 0.000 2.069 172 Y HA -0.372 4.179 4.550 0.001 0.000 0.278 172 Y C 2.493 178.355 175.900 -0.064 0.000 1.175 172 Y CA 1.990 60.067 58.100 -0.038 0.000 1.134 172 Y CB -0.043 38.409 38.460 -0.013 0.000 0.965 172 Y HN 0.075 nan 8.280 nan 0.000 0.498 173 K N -0.511 119.943 120.400 0.091 0.000 2.137 173 K HA -0.062 4.260 4.320 0.002 0.000 0.202 173 K C 2.058 178.616 176.600 -0.069 0.000 1.052 173 K CA 0.949 57.233 56.287 -0.005 0.000 0.961 173 K CB -0.061 32.486 32.500 0.077 0.000 0.741 173 K HN 0.177 nan 8.250 nan 0.000 0.452 174 K N 1.051 121.434 120.400 -0.028 0.000 2.025 174 K HA -0.021 4.300 4.320 0.002 0.000 0.207 174 K C 2.130 178.697 176.600 -0.055 0.000 1.049 174 K CA 0.906 57.193 56.287 -0.001 0.000 0.933 174 K CB -0.125 32.413 32.500 0.064 0.000 0.714 174 K HN 0.105 nan 8.250 nan 0.000 0.438 175 I N 1.550 122.064 120.570 -0.093 0.000 2.226 175 I HA -0.256 3.916 4.170 0.002 0.000 0.245 175 I C 2.571 178.508 176.117 -0.299 0.000 1.100 175 I CA 1.063 62.221 61.300 -0.236 0.000 1.374 175 I CB -0.766 36.935 38.000 -0.497 0.000 1.057 175 I HN 0.261 nan 8.210 nan 0.000 0.413 176 M N 0.647 120.054 119.600 -0.322 0.000 2.106 176 M HA -0.291 4.191 4.480 0.002 0.000 0.259 176 M C 2.243 178.426 176.300 -0.194 0.000 1.068 176 M CA 2.124 57.251 55.300 -0.288 0.000 1.100 176 M CB -0.163 32.227 32.600 -0.351 0.000 1.351 176 M HN 0.233 nan 8.290 nan 0.000 0.404 177 E N 0.060 120.147 120.200 -0.187 0.000 2.051 177 E HA -0.252 4.099 4.350 0.002 0.000 0.189 177 E C 1.950 178.408 176.600 -0.236 0.000 0.979 177 E CA 1.334 57.637 56.400 -0.162 0.000 0.803 177 E CB -0.043 29.582 29.700 -0.126 0.000 0.761 177 E HN 0.383 nan 8.360 nan 0.000 0.451 178 K N -0.126 120.041 120.400 -0.389 0.000 2.057 178 K HA -0.162 4.159 4.320 0.002 0.000 0.207 178 K C 1.021 177.155 176.600 -0.778 0.000 1.049 178 K CA 1.605 57.461 56.287 -0.719 0.000 0.931 178 K CB -0.277 31.459 32.500 -1.273 0.000 0.714 178 K HN 0.242 nan 8.250 nan 0.000 0.440 179 Y N 0.371 120.499 120.300 -0.286 0.000 2.507 179 Y HA 0.343 4.895 4.550 0.003 0.000 0.254 179 Y C 0.011 175.878 175.900 -0.056 0.000 1.171 179 Y CA -0.069 57.921 58.100 -0.183 0.000 1.238 179 Y CB 0.212 38.521 38.460 -0.252 0.000 1.148 179 Y HN -0.065 nan 8.280 nan 0.000 0.525 180 S N 0.257 115.962 115.700 0.009 0.000 3.631 180 S HA -0.153 4.318 4.470 0.002 0.000 0.366 180 S C 0.273 174.900 174.600 0.046 0.000 0.993 180 S CA 0.315 58.528 58.200 0.021 0.000 1.167 180 S CB -2.370 60.861 63.200 0.051 0.000 0.909 180 S HN 0.407 nan 8.310 nan 0.000 0.478 181 V N -0.064 119.867 119.914 0.029 0.000 2.788 181 V HA 0.329 4.450 4.120 0.002 0.000 0.307 181 V C 1.745 177.875 176.094 0.061 0.000 1.069 181 V CA 0.617 62.958 62.300 0.068 0.000 1.173 181 V CB 0.775 32.620 31.823 0.036 0.000 0.925 181 V HN 0.776 nan 8.190 nan 0.000 0.492 182 T N 0.948 115.562 114.554 0.099 0.000 2.904 182 T HA 0.096 4.447 4.350 0.002 0.000 0.267 182 T C 0.176 175.006 174.700 0.217 0.000 1.059 182 T CA 1.215 63.382 62.100 0.111 0.000 1.137 182 T CB -0.291 68.625 68.868 0.081 0.000 0.879 182 T HN 1.005 nan 8.240 nan 0.000 0.467 183 F N -0.341 119.636 119.950 0.045 0.000 2.650 183 F HA 0.692 5.221 4.527 0.003 0.000 0.310 183 F C -1.994 173.884 175.800 0.131 0.000 1.112 183 F CA -1.893 56.151 58.000 0.075 0.000 0.986 183 F CB 1.788 40.832 39.000 0.073 0.000 1.285 183 F HN 0.117 nan 8.300 nan 0.000 0.440 184 I N 4.234 124.404 120.570 -0.668 0.000 2.722 184 I HA 0.711 4.882 4.170 0.002 0.000 0.295 184 I C -1.581 174.274 176.117 -0.436 0.000 1.161 184 I CA -0.227 60.868 61.300 -0.341 0.000 1.032 184 I CB 2.111 39.902 38.000 -0.348 0.000 1.244 184 I HN 0.729 nan 8.210 nan 0.000 0.421 185 S N 6.175 121.965 115.700 0.149 0.000 2.569 185 S HA 0.694 5.165 4.470 0.002 0.000 0.280 185 S C -0.922 173.911 174.600 0.388 0.000 1.111 185 S CA -0.915 57.448 58.200 0.272 0.000 0.887 185 S CB 2.160 65.642 63.200 0.469 0.000 1.095 185 S HN 0.811 nan 8.310 nan 0.000 0.476 186 R N 1.181 121.745 120.500 0.107 0.000 2.562 186 R HA 0.559 4.900 4.340 0.002 0.000 0.298 186 R C -1.260 174.966 176.300 -0.122 0.000 0.961 186 R CA -0.454 55.721 56.100 0.125 0.000 0.881 186 R CB 0.950 31.270 30.300 0.034 0.000 1.159 186 R HN 0.916 nan 8.270 nan 0.000 0.450 187 H N 2.251 121.433 119.070 0.186 0.000 2.768 187 H HA 0.261 4.819 4.556 0.002 0.000 0.371 187 H C -0.648 174.797 175.328 0.194 0.000 1.151 187 H CA -1.161 54.985 56.048 0.163 0.000 1.165 187 H CB 1.853 31.698 29.762 0.138 0.000 1.722 187 H HN 0.526 nan 8.280 nan 0.000 0.543 188 N N 1.049 119.922 118.700 0.289 0.000 2.513 188 N HA 0.014 4.755 4.740 0.002 0.000 0.268 188 N C -0.303 175.442 175.510 0.391 0.000 1.180 188 N CA 0.334 53.543 53.050 0.265 0.000 0.948 188 N CB 1.381 39.955 38.487 0.146 0.000 1.083 188 N HN 0.413 nan 8.380 nan 0.000 0.455 189 S N 2.815 118.779 115.700 0.441 0.000 2.620 189 S HA 0.228 4.699 4.470 0.002 0.000 0.244 189 S C -1.138 173.826 174.600 0.606 0.000 1.192 189 S CA -0.496 58.072 58.200 0.614 0.000 1.148 189 S CB -0.410 63.226 63.200 0.725 0.000 1.106 189 S HN 0.532 nan 8.310 nan 0.000 0.474 190 Y N 3.277 123.734 120.300 0.261 0.000 3.001 190 Y HA -0.263 4.288 4.550 0.001 0.000 0.199 190 Y C 0.923 176.846 175.900 0.038 0.000 1.320 190 Y CA 0.717 58.916 58.100 0.165 0.000 0.974 190 Y CB -2.061 36.554 38.460 0.258 0.000 1.291 190 Y HN 0.882 nan 8.280 nan 0.000 0.465 191 N N -1.532 117.202 118.700 0.057 0.000 2.778 191 N HA -0.246 4.495 4.740 0.002 0.000 0.249 191 N C 0.020 175.361 175.510 -0.281 0.000 1.069 191 N CA 1.753 54.726 53.050 -0.127 0.000 0.831 191 N CB -0.786 37.591 38.487 -0.184 0.000 1.142 191 N HN 0.783 nan 8.380 nan 0.000 0.573 192 H N -0.259 118.977 119.070 0.277 0.000 3.160 192 H HA 0.478 5.034 4.556 0.001 0.000 0.297 192 H C 0.113 175.645 175.328 0.340 0.000 1.605 192 H CA -0.504 55.719 56.048 0.293 0.000 1.418 192 H CB 0.859 30.807 29.762 0.311 0.000 1.846 192 H HN 0.002 nan 8.280 nan 0.000 0.754 193 N N -0.193 118.799 118.700 0.487 0.000 2.265 193 N HA 0.438 5.179 4.740 0.002 0.000 0.300 193 N C -0.969 174.839 175.510 0.495 0.000 1.148 193 N CA -0.519 52.780 53.050 0.414 0.000 0.772 193 N CB 2.483 41.130 38.487 0.266 0.000 1.434 193 N HN 0.227 nan 8.380 nan 0.000 0.481 194 I N 2.216 123.046 120.570 0.435 0.000 2.433 194 I HA 0.358 4.529 4.170 0.002 0.000 0.292 194 I C -0.683 175.719 176.117 0.475 0.000 1.001 194 I CA -0.632 60.911 61.300 0.406 0.000 1.119 194 I CB 1.754 39.906 38.000 0.253 0.000 1.289 194 I HN 0.260 nan 8.210 nan 0.000 0.438 195 L N 5.905 127.423 121.223 0.491 0.000 2.309 195 L HA 0.492 4.833 4.340 0.002 0.000 0.282 195 L C -0.919 176.341 176.870 0.651 0.000 1.036 195 L CA -0.537 54.650 54.840 0.578 0.000 0.806 195 L CB 1.580 43.955 42.059 0.527 0.000 1.220 195 L HN 0.442 nan 8.230 nan 0.000 0.429 196 F N 4.777 125.049 119.950 0.536 0.000 2.529 196 F HA 0.707 5.235 4.527 0.002 0.000 0.320 196 F C -1.133 174.966 175.800 0.498 0.000 1.118 196 F CA -0.845 57.387 58.000 0.387 0.000 0.915 196 F CB 1.279 40.515 39.000 0.393 0.000 1.161 196 F HN 0.283 nan 8.300 nan 0.000 0.445 197 F N 4.667 124.376 119.950 -0.401 0.000 2.641 197 F HA 0.734 5.263 4.527 0.003 0.000 0.308 197 F C -2.333 173.294 175.800 -0.287 0.000 1.105 197 F CA -1.405 56.478 58.000 -0.196 0.000 0.964 197 F CB 1.265 40.248 39.000 -0.029 0.000 1.294 197 F HN 0.325 nan 8.300 nan 0.000 0.442 198 L N 2.356 123.628 121.223 0.082 0.000 2.329 198 L HA 0.748 5.089 4.340 0.002 0.000 0.279 198 L C -0.150 176.825 176.870 0.174 0.000 1.014 198 L CA -0.738 54.121 54.840 0.033 0.000 0.814 198 L CB 2.445 44.533 42.059 0.048 0.000 1.257 198 L HN 0.932 nan 8.230 nan 0.000 0.424 199 T N -1.660 112.996 114.554 0.171 0.000 2.888 199 T HA 0.452 4.803 4.350 0.002 0.000 0.284 199 T C -1.940 172.812 174.700 0.087 0.000 1.017 199 T CA -1.835 60.395 62.100 0.218 0.000 1.022 199 T CB 1.987 71.090 68.868 0.392 0.000 1.013 199 T HN 0.390 nan 8.240 nan 0.000 0.465 200 P HA 0.038 nan 4.420 nan 0.000 0.225 200 P C 0.026 177.044 177.300 -0.471 0.000 1.156 200 P CA 0.830 63.793 63.100 -0.228 0.000 0.787 200 P CB 0.151 31.675 31.700 -0.293 0.000 0.802 201 H N -0.528 118.579 119.070 0.061 0.000 2.797 201 H HA 0.440 4.997 4.556 0.002 0.000 0.362 201 H C 0.406 175.622 175.328 -0.186 0.000 1.183 201 H CA -0.791 55.221 56.048 -0.061 0.000 1.197 201 H CB 1.513 31.221 29.762 -0.089 0.000 1.835 201 H HN -0.142 nan 8.280 nan 0.000 0.567 202 R N 0.781 121.211 120.500 -0.118 0.000 2.531 202 R HA 0.342 4.683 4.340 0.002 0.000 0.273 202 R C -0.253 175.777 176.300 -0.450 0.000 1.070 202 R CA -0.315 55.694 56.100 -0.152 0.000 1.112 202 R CB 0.640 30.908 30.300 -0.054 0.000 1.049 202 R HN 0.534 nan 8.270 nan 0.000 0.508 203 H N 0.925 120.104 119.070 0.182 0.000 2.961 203 H HA 0.267 4.825 4.556 0.003 0.000 0.371 203 H C -0.377 175.042 175.328 0.152 0.000 1.190 203 H CA -0.919 55.182 56.048 0.088 0.000 1.138 203 H CB 1.674 31.344 29.762 -0.154 0.000 1.816 203 H HN 0.321 nan 8.280 nan 0.000 0.551 204 R N 0.804 121.413 120.500 0.181 0.000 2.590 204 R HA 0.053 4.394 4.340 0.002 0.000 0.274 204 R C 1.121 177.495 176.300 0.124 0.000 1.061 204 R CA -0.160 56.025 56.100 0.141 0.000 1.081 204 R CB 0.992 31.341 30.300 0.082 0.000 0.984 204 R HN 0.321 nan 8.270 nan 0.000 0.448 205 V N 2.105 122.137 119.914 0.197 0.000 2.324 205 V HA -0.322 3.799 4.120 0.002 0.000 0.250 205 V C 2.342 178.459 176.094 0.037 0.000 1.060 205 V CA 2.455 64.853 62.300 0.164 0.000 1.042 205 V CB -0.604 31.329 31.823 0.183 0.000 0.650 205 V HN 0.958 nan 8.190 nan 0.000 0.450 206 S N 1.006 116.731 115.700 0.042 0.000 2.400 206 S HA -0.190 4.281 4.470 0.002 0.000 0.232 206 S C 2.071 176.682 174.600 0.017 0.000 1.025 206 S CA 1.395 59.611 58.200 0.025 0.000 0.993 206 S CB -0.582 62.632 63.200 0.023 0.000 0.808 206 S HN 0.619 nan 8.310 nan 0.000 0.478 207 A N 2.312 125.136 122.820 0.007 0.000 1.873 207 A HA 0.098 4.420 4.320 0.002 0.000 0.215 207 A C 2.227 179.803 177.584 -0.014 0.000 1.186 207 A CA 1.375 53.421 52.037 0.014 0.000 0.616 207 A CB -0.644 18.378 19.000 0.037 0.000 0.823 207 A HN 0.491 nan 8.150 nan 0.000 0.442 208 I N 0.655 121.115 120.570 -0.183 0.000 2.226 208 I HA -0.202 3.969 4.170 0.002 0.000 0.245 208 I C 2.209 178.341 176.117 0.025 0.000 1.100 208 I CA 1.858 63.025 61.300 -0.222 0.000 1.374 208 I CB -1.812 35.808 38.000 -0.633 0.000 1.057 208 I HN 0.437 nan 8.210 nan 0.000 0.413 209 N N 1.724 120.432 118.700 0.012 0.000 2.084 209 N HA -0.192 4.549 4.740 0.002 0.000 0.190 209 N C 1.553 177.092 175.510 0.048 0.000 1.030 209 N CA 1.550 54.631 53.050 0.051 0.000 0.849 209 N CB -0.144 38.370 38.487 0.046 0.000 1.012 209 N HN 0.206 nan 8.380 nan 0.000 0.423 210 N N -0.583 118.149 118.700 0.053 0.000 2.149 210 N HA -0.193 4.548 4.740 0.002 0.000 0.188 210 N C 1.461 177.007 175.510 0.060 0.000 1.019 210 N CA 0.876 53.953 53.050 0.046 0.000 0.857 210 N CB -0.567 37.951 38.487 0.051 0.000 0.997 210 N HN 0.440 nan 8.380 nan 0.000 0.426 211 Y N 1.358 121.657 120.300 -0.001 0.000 2.133 211 Y HA -0.065 4.487 4.550 0.004 0.000 0.287 211 Y C 2.302 178.189 175.900 -0.021 0.000 1.134 211 Y CA 1.775 59.873 58.100 -0.004 0.000 1.133 211 Y CB -0.587 37.905 38.460 0.053 0.000 0.987 211 Y HN 0.058 nan 8.280 nan 0.000 0.502 212 A N 0.261 123.061 122.820 -0.034 0.000 1.902 212 A HA -0.196 4.125 4.320 0.002 0.000 0.217 212 A C 2.067 179.553 177.584 -0.162 0.000 1.181 212 A CA 1.725 53.693 52.037 -0.115 0.000 0.623 212 A CB -0.650 18.381 19.000 0.051 0.000 0.818 212 A HN 0.585 nan 8.150 nan 0.000 0.443 213 Q N -0.001 119.736 119.800 -0.105 0.000 2.170 213 Q HA -0.148 4.193 4.340 0.002 0.000 0.203 213 Q C 1.837 177.738 176.000 -0.165 0.000 0.976 213 Q CA 1.500 57.234 55.803 -0.115 0.000 0.858 213 Q CB -0.329 28.368 28.738 -0.069 0.000 0.907 213 Q HN 0.711 nan 8.270 nan 0.000 0.433 214 K N 0.289 120.574 120.400 -0.191 0.000 2.147 214 K HA -0.058 4.263 4.320 0.002 0.000 0.205 214 K C 1.659 178.114 176.600 -0.242 0.000 1.049 214 K CA 0.709 56.871 56.287 -0.208 0.000 0.936 214 K CB 0.057 32.437 32.500 -0.200 0.000 0.722 214 K HN 0.131 nan 8.250 nan 0.000 0.446 215 L N -0.260 120.792 121.223 -0.285 0.000 2.653 215 L HA 0.077 4.418 4.340 0.002 0.000 0.231 215 L C -0.031 176.724 176.870 -0.191 0.000 1.153 215 L CA -0.204 54.487 54.840 -0.249 0.000 0.933 215 L CB 0.740 42.613 42.059 -0.311 0.000 1.175 215 L HN 0.103 nan 8.230 nan 0.000 0.473 216 C N -0.059 119.123 119.300 -0.198 0.000 3.246 216 C HA 0.181 4.642 4.460 0.002 0.000 0.204 216 C C 1.021 175.880 174.990 -0.218 0.000 1.879 216 C CA -1.019 57.897 59.018 -0.171 0.000 1.318 216 C CB -0.688 26.962 27.740 -0.151 0.000 2.288 216 C HN 0.411 nan 8.230 nan 0.000 0.530 217 T N -1.136 113.211 114.554 -0.346 0.000 2.870 217 T HA 0.488 4.839 4.350 0.002 0.000 0.300 217 T C 0.576 174.897 174.700 -0.632 0.000 0.989 217 T CA 0.241 61.949 62.100 -0.654 0.000 1.139 217 T CB 0.002 68.259 68.868 -1.018 0.000 0.920 217 T HN 0.668 nan 8.240 nan 0.000 0.537 218 F N -0.509 119.435 119.950 -0.009 0.000 2.544 218 F HA -0.239 4.285 4.527 -0.004 0.000 0.389 218 F C 0.593 176.403 175.800 0.017 0.000 0.588 218 F CA 0.292 58.294 58.000 0.004 0.000 1.461 218 F CB -2.224 36.777 39.000 0.001 0.000 1.995 218 F HN 0.691 nan 8.300 nan 0.000 0.282 219 S N 0.458 116.225 115.700 0.111 0.000 2.568 219 S HA 0.701 5.172 4.470 0.002 0.000 0.293 219 S C -0.476 174.161 174.600 0.061 0.000 1.089 219 S CA -0.736 57.523 58.200 0.099 0.000 0.945 219 S CB 1.957 65.183 63.200 0.043 0.000 1.077 219 S HN 0.292 nan 8.310 nan 0.000 0.485 220 F N 1.494 121.417 119.950 -0.045 0.000 2.506 220 F HA 0.738 5.266 4.527 0.002 0.000 0.351 220 F C -0.553 175.192 175.800 -0.092 0.000 1.136 220 F CA -0.567 57.380 58.000 -0.088 0.000 1.298 220 F CB 0.296 39.200 39.000 -0.160 0.000 1.145 220 F HN 0.480 nan 8.300 nan 0.000 0.593 221 L N 5.411 126.499 121.223 -0.224 0.000 2.588 221 L HA 0.545 4.886 4.340 0.002 0.000 0.263 221 L C -1.683 175.152 176.870 -0.058 0.000 0.935 221 L CA -0.445 54.203 54.840 -0.321 0.000 0.891 221 L CB 1.610 43.543 42.059 -0.210 0.000 1.318 221 L HN 0.779 nan 8.230 nan 0.000 0.409 222 I N 4.508 125.065 120.570 -0.022 0.000 2.436 222 I HA 0.415 4.586 4.170 0.002 0.000 0.289 222 I C -0.791 175.471 176.117 0.243 0.000 1.010 222 I CA -0.557 60.820 61.300 0.128 0.000 1.098 222 I CB 1.832 39.914 38.000 0.136 0.000 1.266 222 I HN 0.551 nan 8.210 nan 0.000 0.434 223 C N 7.180 126.649 119.300 0.281 0.000 2.369 223 C HA 0.604 5.065 4.460 0.002 0.000 0.322 223 C C -0.475 174.698 174.990 0.304 0.000 1.258 223 C CA -0.400 58.809 59.018 0.317 0.000 1.487 223 C CB 0.385 28.243 27.740 0.196 0.000 2.165 223 C HN 0.824 nan 8.230 nan 0.000 0.483 224 K N 3.524 124.092 120.400 0.281 0.000 2.435 224 K HA 0.606 4.927 4.320 0.002 0.000 0.251 224 K C 0.115 176.725 176.600 0.017 0.000 0.954 224 K CA -0.446 55.901 56.287 0.100 0.000 0.820 224 K CB 2.048 34.525 32.500 -0.040 0.000 1.292 224 K HN 0.856 nan 8.250 nan 0.000 0.436 225 G N 0.519 109.301 108.800 -0.029 0.000 2.467 225 G HA2 0.348 4.309 3.960 0.002 0.000 0.257 225 G HA3 0.348 4.309 3.960 0.002 0.000 0.257 225 G C -0.580 174.132 174.900 -0.314 0.000 1.227 225 G CA -0.402 44.563 45.100 -0.225 0.000 0.835 225 G HN 0.240 nan 8.290 nan 0.000 0.556 226 V N 2.788 122.454 119.914 -0.413 0.000 2.370 226 V HA 0.162 4.283 4.120 0.002 0.000 0.283 226 V C 0.471 176.423 176.094 -0.236 0.000 1.023 226 V CA -0.817 61.312 62.300 -0.285 0.000 0.857 226 V CB 1.355 33.045 31.823 -0.221 0.000 0.985 226 V HN 0.727 nan 8.190 nan 0.000 0.443 227 N N 2.960 121.566 118.700 -0.156 0.000 2.197 227 N HA 0.026 4.767 4.740 0.002 0.000 0.184 227 N C 0.651 176.131 175.510 -0.050 0.000 1.030 227 N CA 1.021 54.008 53.050 -0.105 0.000 0.851 227 N CB 0.135 38.573 38.487 -0.082 0.000 1.003 227 N HN 0.544 nan 8.380 nan 0.000 0.430 228 K N 2.215 122.616 120.400 0.001 0.000 2.229 228 K HA 0.173 4.495 4.320 0.002 0.000 0.247 228 K C 0.217 176.786 176.600 -0.050 0.000 1.117 228 K CA -0.026 56.263 56.287 0.004 0.000 1.036 228 K CB 0.732 33.283 32.500 0.087 0.000 1.654 228 K HN 0.279 nan 8.250 nan 0.000 0.405 229 E N 0.626 120.830 120.200 0.006 0.000 2.031 229 E HA -0.231 4.120 4.350 0.002 0.000 0.193 229 E C 1.433 178.093 176.600 0.100 0.000 0.994 229 E CA 1.332 57.798 56.400 0.110 0.000 0.800 229 E CB -0.139 29.618 29.700 0.095 0.000 0.752 229 E HN 0.490 nan 8.360 nan 0.000 0.447 230 Y N 1.727 121.982 120.300 -0.076 0.000 2.145 230 Y HA -0.188 4.363 4.550 0.002 0.000 0.286 230 Y C 1.928 177.689 175.900 -0.232 0.000 1.145 230 Y CA 1.336 59.369 58.100 -0.112 0.000 1.148 230 Y CB -0.333 38.068 38.460 -0.098 0.000 0.981 230 Y HN -0.056 nan 8.280 nan 0.000 0.507 231 L N -0.828 120.072 121.223 -0.539 0.000 2.083 231 L HA -0.241 4.101 4.340 0.002 0.000 0.209 231 L C 2.510 178.629 176.870 -1.251 0.000 1.083 231 L CA 1.643 55.902 54.840 -0.969 0.000 0.752 231 L CB -0.599 40.872 42.059 -0.980 0.000 0.899 231 L HN 0.336 nan 8.230 nan 0.000 0.433 232 M N -0.620 118.409 119.600 -0.951 0.000 2.086 232 M HA -0.271 4.211 4.480 0.002 0.000 0.261 232 M C 2.286 178.212 176.300 -0.623 0.000 1.067 232 M CA 1.899 56.825 55.300 -0.623 0.000 1.116 232 M CB -0.623 31.887 32.600 -0.149 0.000 1.348 232 M HN 0.183 nan 8.290 nan 0.000 0.407 233 Y N 0.487 120.276 120.300 -0.851 0.000 2.145 233 Y HA -0.217 4.334 4.550 0.001 0.000 0.286 233 Y C 2.506 178.052 175.900 -0.591 0.000 1.145 233 Y CA 2.292 59.801 58.100 -0.985 0.000 1.148 233 Y CB -0.874 37.020 38.460 -0.945 0.000 0.981 233 Y HN 0.527 nan 8.280 nan 0.000 0.507 234 S N 0.495 115.779 115.700 -0.693 0.000 2.368 234 S HA -0.210 4.261 4.470 0.002 0.000 0.225 234 S C 2.300 176.617 174.600 -0.471 0.000 1.030 234 S CA 1.061 58.878 58.200 -0.638 0.000 0.999 234 S CB -1.313 61.429 63.200 -0.762 0.000 0.844 234 S HN 0.546 nan 8.310 nan 0.000 0.459 235 A N 2.006 124.563 122.820 -0.440 0.000 1.940 235 A HA 0.076 4.397 4.320 0.002 0.000 0.219 235 A C 2.274 179.765 177.584 -0.155 0.000 1.176 235 A CA 1.517 53.445 52.037 -0.182 0.000 0.631 235 A CB -0.926 18.060 19.000 -0.023 0.000 0.814 235 A HN 0.557 nan 8.150 nan 0.000 0.446 236 L N -0.028 120.925 121.223 -0.451 0.000 2.465 236 L HA -0.069 4.272 4.340 0.002 0.000 0.224 236 L C 2.339 179.089 176.870 -0.200 0.000 1.145 236 L CA 1.390 55.902 54.840 -0.547 0.000 0.834 236 L CB -0.280 41.105 42.059 -1.123 0.000 0.944 236 L HN 0.676 nan 8.230 nan 0.000 0.451 237 T N -4.054 110.351 114.554 -0.249 0.000 3.069 237 T HA 0.176 4.528 4.350 0.002 0.000 0.252 237 T C 0.844 175.527 174.700 -0.029 0.000 1.053 237 T CA -0.298 61.730 62.100 -0.120 0.000 0.964 237 T CB 0.233 68.931 68.868 -0.283 0.000 1.005 237 T HN 0.121 nan 8.240 nan 0.000 0.532 238 R N 2.254 122.756 120.500 0.003 0.000 2.803 238 R HA 0.405 4.746 4.340 0.002 0.000 0.276 238 R C -0.766 175.556 176.300 0.037 0.000 0.978 238 R CA -0.967 55.140 56.100 0.011 0.000 0.939 238 R CB 1.049 31.340 30.300 -0.014 0.000 1.179 238 R HN 0.416 nan 8.270 nan 0.000 0.472 239 D N 2.828 123.210 120.400 -0.031 0.000 2.449 239 D HA -0.031 4.610 4.640 0.002 0.000 0.236 239 D C -1.548 174.629 176.300 -0.205 0.000 1.149 239 D CA -0.840 53.086 54.000 -0.123 0.000 0.878 239 D CB 0.741 41.475 40.800 -0.109 0.000 1.198 239 D HN 0.301 nan 8.370 nan 0.000 0.446 240 P HA 0.144 nan 4.420 nan 0.000 0.253 240 P C -0.551 176.323 177.300 -0.709 0.000 1.260 240 P CA -0.148 62.568 63.100 -0.640 0.000 0.800 240 P CB -0.047 31.147 31.700 -0.844 0.000 1.162 241 F N 0.760 120.646 119.950 -0.105 0.000 2.450 241 F HA 0.568 5.096 4.527 0.001 0.000 0.328 241 F C 1.124 176.918 175.800 -0.010 0.000 1.068 241 F CA -0.598 57.373 58.000 -0.050 0.000 1.007 241 F CB 1.150 40.135 39.000 -0.026 0.000 1.251 241 F HN -0.194 nan 8.300 nan 0.000 0.492 242 S N -0.854 115.002 115.700 0.260 0.000 2.570 242 S HA 0.669 5.140 4.470 0.002 0.000 0.270 242 S C -1.413 173.298 174.600 0.184 0.000 1.149 242 S CA -1.072 57.228 58.200 0.168 0.000 0.837 242 S CB 1.112 64.357 63.200 0.074 0.000 1.124 242 S HN 0.409 nan 8.310 nan 0.000 0.465 243 V N 2.724 122.689 119.914 0.084 0.000 2.572 243 V HA 0.210 4.331 4.120 0.002 0.000 0.291 243 V C 0.944 177.000 176.094 -0.062 0.000 1.039 243 V CA 0.038 62.291 62.300 -0.079 0.000 1.055 243 V CB 0.122 31.915 31.823 -0.051 0.000 0.969 243 V HN 0.915 nan 8.190 nan 0.000 0.482 244 I N 2.812 123.315 120.570 -0.112 0.000 2.729 244 I HA 0.163 4.334 4.170 0.002 0.000 0.256 244 I C 0.811 176.850 176.117 -0.129 0.000 1.115 244 I CA 0.569 61.817 61.300 -0.088 0.000 1.446 244 I CB 0.355 38.310 38.000 -0.075 0.000 1.176 244 I HN 0.834 nan 8.210 nan 0.000 0.446 245 E N 1.310 121.396 120.200 -0.191 0.000 2.390 245 E HA 0.474 4.825 4.350 0.002 0.000 0.280 245 E C -1.373 175.158 176.600 -0.115 0.000 0.992 245 E CA -0.936 55.343 56.400 -0.201 0.000 0.790 245 E CB 1.908 31.367 29.700 -0.402 0.000 1.248 245 E HN 0.189 nan 8.360 nan 0.000 0.447 246 E N 0.449 120.657 120.200 0.013 0.000 2.413 246 E HA 0.313 4.664 4.350 0.002 0.000 0.277 246 E C -0.301 176.351 176.600 0.086 0.000 0.958 246 E CA -0.778 55.663 56.400 0.069 0.000 0.779 246 E CB 1.614 31.401 29.700 0.145 0.000 1.278 246 E HN 0.489 nan 8.360 nan 0.000 0.456 247 S N 1.242 116.886 115.700 -0.094 0.000 2.562 247 S HA 0.137 4.608 4.470 0.002 0.000 0.221 247 S C 0.575 175.224 174.600 0.081 0.000 0.975 247 S CA -0.042 58.142 58.200 -0.026 0.000 0.918 247 S CB -0.308 62.774 63.200 -0.197 0.000 0.772 247 S HN 0.419 nan 8.310 nan 0.000 0.531 248 L N 2.424 123.772 121.223 0.208 0.000 2.409 248 L HA 0.504 4.845 4.340 0.002 0.000 0.272 248 L C -2.658 174.354 176.870 0.237 0.000 0.980 248 L CA -2.569 52.425 54.840 0.256 0.000 0.826 248 L CB 2.371 44.645 42.059 0.357 0.000 1.268 248 L HN -0.075 nan 8.230 nan 0.000 0.407 249 P HA 0.070 nan 4.420 nan 0.000 0.264 249 P C 0.774 178.154 177.300 0.134 0.000 1.193 249 P CA 0.634 63.810 63.100 0.128 0.000 0.763 249 P CB 1.044 32.796 31.700 0.087 0.000 0.810 250 G N 1.994 110.877 108.800 0.139 0.000 2.179 250 G HA2 -0.074 3.888 3.960 0.002 0.000 0.260 250 G HA3 -0.074 3.888 3.960 0.002 0.000 0.260 250 G C 0.649 175.654 174.900 0.175 0.000 0.977 250 G CA 0.323 45.501 45.100 0.131 0.000 0.641 250 G HN 1.010 nan 8.290 nan 0.000 0.533 251 G N -0.997 107.957 108.800 0.256 0.000 2.601 251 G HA2 -0.033 3.929 3.960 0.002 0.000 0.252 251 G HA3 -0.033 3.929 3.960 0.002 0.000 0.252 251 G C 0.090 174.957 174.900 -0.055 0.000 1.294 251 G CA 0.196 45.473 45.100 0.296 0.000 0.912 251 G HN 1.360 nan 8.290 nan 0.000 0.574 252 L N -0.376 120.632 121.223 -0.358 0.000 2.332 252 L HA 0.806 5.148 4.340 0.002 0.000 0.269 252 L C 0.592 177.403 176.870 -0.099 0.000 1.016 252 L CA -0.920 53.655 54.840 -0.441 0.000 0.809 252 L CB 1.907 43.418 42.059 -0.914 0.000 1.280 252 L HN 0.717 nan 8.230 nan 0.000 0.447 253 K N 0.000 120.332 120.400 -0.114 0.000 2.780 253 K HA 0.000 4.321 4.320 0.002 0.000 0.191 253 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 253 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 253 K HN 0.000 nan 8.250 nan 0.000 0.543