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 3l26_1_A DATA FIRST_RESID 218 DATA SEQUENCE DISAKDLRNI MYDHLPGFGT AFHQLVQVIC KLGKDSNSLD IIHAEFQASL DATA SEQUENCE AEGDSPQCAL IQITKRVPIF QDAAPPVIHI RSRGDIPRAC QKSLRPVPPS DATA SEQUENCE PKIDRGWVCV FQLQDGKTLG LKI 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 218 D HA 0.000 nan 4.640 nan 0.000 0.175 218 D C 0.000 176.291 176.300 -0.014 0.000 2.045 218 D CA 0.000 54.004 54.000 0.006 0.000 0.868 218 D CB 0.000 40.815 40.800 0.025 0.000 0.688 219 I N 2.063 122.610 120.570 -0.039 0.000 2.647 219 I HA 0.289 4.450 4.170 -0.014 0.000 0.295 219 I C -0.353 175.718 176.117 -0.076 0.000 1.078 219 I CA -0.419 60.823 61.300 -0.097 0.000 1.048 219 I CB 1.924 39.781 38.000 -0.238 0.000 1.239 219 I HN 0.078 nan 8.210 nan 0.000 0.421 220 S N 5.155 120.812 115.700 -0.073 0.000 2.632 220 S HA 0.465 4.927 4.470 -0.014 0.000 0.271 220 S C 1.072 175.633 174.600 -0.065 0.000 1.260 220 S CA -0.015 58.154 58.200 -0.052 0.000 1.010 220 S CB 1.794 64.974 63.200 -0.034 0.000 0.965 220 S HN 0.789 nan 8.310 nan 0.000 0.534 221 A N 1.604 124.397 122.820 -0.045 0.000 1.978 221 A HA -0.121 4.191 4.320 -0.014 0.000 0.220 221 A C 2.133 179.680 177.584 -0.062 0.000 1.170 221 A CA 1.831 53.839 52.037 -0.049 0.000 0.636 221 A CB -0.806 18.180 19.000 -0.023 0.000 0.810 221 A HN 0.956 nan 8.150 nan 0.000 0.448 222 K N -0.571 119.805 120.400 -0.040 0.000 2.062 222 K HA -0.163 4.148 4.320 -0.014 0.000 0.205 222 K C 1.262 177.834 176.600 -0.047 0.000 1.051 222 K CA 1.511 57.783 56.287 -0.026 0.000 0.941 222 K CB -0.178 32.324 32.500 0.003 0.000 0.719 222 K HN 0.326 nan 8.250 nan 0.000 0.440 223 D N 1.031 121.395 120.400 -0.060 0.000 2.117 223 D HA -0.169 4.463 4.640 -0.014 0.000 0.197 223 D C 1.890 178.118 176.300 -0.119 0.000 0.987 223 D CA 0.776 54.732 54.000 -0.073 0.000 0.829 223 D CB -0.209 40.542 40.800 -0.081 0.000 0.961 223 D HN 0.134 nan 8.370 nan 0.000 0.460 224 L N 1.264 122.386 121.223 -0.168 0.000 1.994 224 L HA -0.126 4.206 4.340 -0.014 0.000 0.208 224 L C 2.272 178.988 176.870 -0.257 0.000 1.071 224 L CA 1.652 56.364 54.840 -0.214 0.000 0.745 224 L CB -0.435 41.504 42.059 -0.199 0.000 0.892 224 L HN -0.124 nan 8.230 nan 0.000 0.431 225 R N -0.454 119.877 120.500 -0.282 0.000 2.136 225 R HA -0.239 4.093 4.340 -0.014 0.000 0.242 225 R C 2.044 177.994 176.300 -0.583 0.000 1.131 225 R CA 1.938 57.727 56.100 -0.520 0.000 0.937 225 R CB -0.689 29.364 30.300 -0.411 0.000 0.863 225 R HN 0.491 nan 8.270 nan 0.000 0.435 226 N N 0.508 119.088 118.700 -0.200 0.000 2.166 226 N HA -0.122 4.609 4.740 -0.014 0.000 0.186 226 N C 1.838 177.375 175.510 0.045 0.000 1.019 226 N CA 1.081 54.155 53.050 0.039 0.000 0.856 226 N CB -0.202 38.336 38.487 0.086 0.000 0.993 226 N HN 0.264 nan 8.380 nan 0.000 0.426 227 I N 0.616 121.176 120.570 -0.016 0.000 2.226 227 I HA -0.233 3.929 4.170 -0.014 0.000 0.245 227 I C 2.098 178.296 176.117 0.134 0.000 1.100 227 I CA 1.048 62.395 61.300 0.079 0.000 1.374 227 I CB -0.083 37.965 38.000 0.080 0.000 1.057 227 I HN 0.097 nan 8.210 nan 0.000 0.413 228 M N -1.116 118.406 119.600 -0.130 0.000 2.200 228 M HA -0.179 4.293 4.480 -0.014 0.000 0.265 228 M C 2.280 178.599 176.300 0.031 0.000 1.066 228 M CA 1.579 56.747 55.300 -0.220 0.000 1.127 228 M CB -0.386 31.855 32.600 -0.598 0.000 1.379 228 M HN 0.123 nan 8.290 nan 0.000 0.420 229 Y N 0.861 121.171 120.300 0.016 0.000 2.207 229 Y HA -0.227 4.312 4.550 -0.018 0.000 0.287 229 Y C 2.080 178.025 175.900 0.076 0.000 1.156 229 Y CA 1.032 59.167 58.100 0.060 0.000 1.182 229 Y CB -1.019 37.533 38.460 0.153 0.000 0.979 229 Y HN 0.241 nan 8.280 nan 0.000 0.521 230 D N -1.766 118.770 120.400 0.225 0.000 2.348 230 D HA -0.089 4.543 4.640 -0.014 0.000 0.216 230 D C 1.427 177.683 176.300 -0.072 0.000 0.970 230 D CA 1.076 55.122 54.000 0.076 0.000 0.889 230 D CB -0.202 40.610 40.800 0.020 0.000 0.912 230 D HN 0.471 nan 8.370 nan 0.000 0.524 231 H N -1.211 117.928 119.070 0.114 0.000 2.595 231 H HA 0.288 4.832 4.556 -0.020 0.000 0.265 231 H C 0.330 175.665 175.328 0.012 0.000 0.953 231 H CA -0.080 56.020 56.048 0.087 0.000 1.197 231 H CB 0.631 30.508 29.762 0.192 0.000 1.438 231 H HN -0.020 nan 8.280 nan 0.000 0.531 232 L N 3.665 124.928 121.223 0.067 0.000 2.305 232 L HA 0.241 4.572 4.340 -0.014 0.000 0.281 232 L C -1.940 174.885 176.870 -0.075 0.000 1.085 232 L CA -2.132 52.666 54.840 -0.071 0.000 0.813 232 L CB 0.842 42.704 42.059 -0.328 0.000 1.157 232 L HN 0.034 nan 8.230 nan 0.000 0.436 233 P HA 0.162 nan 4.420 nan 0.000 0.271 233 P C 0.334 177.570 177.300 -0.107 0.000 1.216 233 P CA 0.336 63.377 63.100 -0.098 0.000 0.776 233 P CB 1.028 32.691 31.700 -0.063 0.000 0.881 234 G N 1.821 110.435 108.800 -0.311 0.000 2.645 234 G HA2 -0.163 3.789 3.960 -0.014 0.000 0.246 234 G HA3 -0.163 3.789 3.960 -0.014 0.000 0.246 234 G C -1.146 173.253 174.900 -0.834 0.000 1.322 234 G CA -0.438 44.414 45.100 -0.413 0.000 0.898 234 G HN 0.460 nan 8.290 nan 0.000 0.573 235 F N -0.605 119.242 119.950 -0.173 0.000 2.608 235 F HA 0.580 5.111 4.527 0.007 0.000 0.309 235 F C 0.955 176.448 175.800 -0.511 0.000 1.103 235 F CA 0.510 58.179 58.000 -0.551 0.000 0.954 235 F CB 1.943 40.763 39.000 -0.300 0.000 1.267 235 F HN 1.924 nan 8.300 nan 0.000 0.444 236 G N 1.233 109.713 108.800 -0.534 0.000 2.249 236 G HA2 -0.215 3.736 3.960 -0.014 0.000 0.273 236 G HA3 -0.215 3.736 3.960 -0.014 0.000 0.273 236 G C 0.086 174.983 174.900 -0.005 0.000 1.036 236 G CA 0.401 45.399 45.100 -0.169 0.000 0.824 236 G HN 1.029 nan 8.290 nan 0.000 0.504 237 T N -3.697 110.924 114.554 0.112 0.000 2.847 237 T HA 0.731 5.073 4.350 -0.014 0.000 0.279 237 T C 1.821 176.679 174.700 0.264 0.000 0.984 237 T CA 0.401 62.653 62.100 0.253 0.000 0.988 237 T CB 1.630 70.721 68.868 0.370 0.000 1.040 237 T HN 1.369 nan 8.240 nan 0.000 0.528 238 A N 0.334 123.245 122.820 0.152 0.000 1.978 238 A HA 0.046 4.357 4.320 -0.014 0.000 0.220 238 A C 1.883 179.452 177.584 -0.025 0.000 1.170 238 A CA 1.236 53.288 52.037 0.024 0.000 0.636 238 A CB -1.225 17.701 19.000 -0.124 0.000 0.810 238 A HN 0.800 nan 8.150 nan 0.000 0.448 239 F N -0.664 119.339 119.950 0.087 0.000 2.325 239 F HA -0.054 4.470 4.527 -0.006 0.000 0.299 239 F C 2.264 178.083 175.800 0.032 0.000 1.090 239 F CA 1.592 59.607 58.000 0.024 0.000 1.392 239 F CB -0.499 38.486 39.000 -0.026 0.000 1.053 239 F HN 0.341 nan 8.300 nan 0.000 0.521 240 H N -1.350 117.891 119.070 0.286 0.000 2.326 240 H HA -0.167 4.376 4.556 -0.023 0.000 0.301 240 H C 2.151 177.657 175.328 0.297 0.000 1.081 240 H CA 1.704 57.941 56.048 0.313 0.000 1.334 240 H CB -0.272 29.591 29.762 0.169 0.000 1.385 240 H HN 0.069 nan 8.280 nan 0.000 0.504 241 Q N 0.518 120.503 119.800 0.309 0.000 2.124 241 Q HA -0.115 4.216 4.340 -0.014 0.000 0.202 241 Q C 2.129 178.205 176.000 0.127 0.000 0.977 241 Q CA 1.014 56.945 55.803 0.213 0.000 0.850 241 Q CB -0.363 28.483 28.738 0.180 0.000 0.901 241 Q HN 0.421 nan 8.270 nan 0.000 0.429 242 L N -0.835 120.433 121.223 0.075 0.000 2.093 242 L HA -0.076 4.255 4.340 -0.014 0.000 0.208 242 L C 1.992 178.863 176.870 0.003 0.000 1.085 242 L CA 1.264 56.102 54.840 -0.004 0.000 0.755 242 L CB -0.609 41.404 42.059 -0.076 0.000 0.904 242 L HN 0.123 nan 8.230 nan 0.000 0.435 243 V N -0.141 119.801 119.914 0.046 0.000 2.282 243 V HA -0.354 3.758 4.120 -0.014 0.000 0.249 243 V C 2.669 178.733 176.094 -0.050 0.000 1.057 243 V CA 2.168 64.430 62.300 -0.064 0.000 1.032 243 V CB -0.832 30.893 31.823 -0.163 0.000 0.645 243 V HN 0.624 nan 8.190 nan 0.000 0.447 244 Q N -0.162 119.684 119.800 0.077 0.000 2.084 244 Q HA -0.177 4.155 4.340 -0.014 0.000 0.202 244 Q C 2.276 178.314 176.000 0.063 0.000 0.978 244 Q CA 2.181 58.039 55.803 0.093 0.000 0.844 244 Q CB -0.333 28.514 28.738 0.181 0.000 0.898 244 Q HN 0.524 nan 8.270 nan 0.000 0.426 245 V N 1.123 121.072 119.914 0.058 0.000 2.295 245 V HA -0.265 3.847 4.120 -0.014 0.000 0.246 245 V C 2.533 178.709 176.094 0.137 0.000 1.049 245 V CA 1.626 63.968 62.300 0.070 0.000 1.024 245 V CB -0.505 31.339 31.823 0.036 0.000 0.648 245 V HN 0.319 nan 8.190 nan 0.000 0.447 246 I N -0.687 119.927 120.570 0.073 0.000 2.286 246 I HA -0.277 3.884 4.170 -0.014 0.000 0.248 246 I C 2.370 178.623 176.117 0.227 0.000 1.115 246 I CA 1.459 62.846 61.300 0.145 0.000 1.392 246 I CB -0.332 37.573 38.000 -0.158 0.000 1.065 246 I HN 0.381 nan 8.210 nan 0.000 0.418 247 C N 0.041 119.383 119.300 0.070 0.000 2.485 247 C HA -0.051 4.400 4.460 -0.014 0.000 0.277 247 C C 2.713 177.729 174.990 0.043 0.000 1.376 247 C CA 0.380 59.416 59.018 0.029 0.000 1.759 247 C CB -0.591 27.116 27.740 -0.055 0.000 1.970 247 C HN 0.414 nan 8.230 nan 0.000 0.509 248 K N 1.122 121.557 120.400 0.060 0.000 2.116 248 K HA 0.065 4.377 4.320 -0.014 0.000 0.203 248 K C 1.725 178.348 176.600 0.039 0.000 1.052 248 K CA 1.358 57.673 56.287 0.046 0.000 0.952 248 K CB -0.436 32.094 32.500 0.051 0.000 0.729 248 K HN 0.375 nan 8.250 nan 0.000 0.446 249 L N -0.159 121.106 121.223 0.070 0.000 2.156 249 L HA 0.035 4.367 4.340 -0.014 0.000 0.208 249 L C 2.318 179.137 176.870 -0.085 0.000 1.095 249 L CA 1.230 56.062 54.840 -0.013 0.000 0.770 249 L CB -0.509 41.538 42.059 -0.021 0.000 0.914 249 L HN 0.464 nan 8.230 nan 0.000 0.439 250 G N -0.553 108.249 108.800 0.002 0.000 2.408 250 G HA2 -0.254 3.698 3.960 -0.014 0.000 0.217 250 G HA3 -0.254 3.698 3.960 -0.014 0.000 0.217 250 G C 1.670 176.560 174.900 -0.016 0.000 1.150 250 G CA 0.508 45.603 45.100 -0.008 0.000 0.776 250 G HN 0.228 nan 8.290 nan 0.000 0.542 251 K N 0.235 120.632 120.400 -0.004 0.000 2.025 251 K HA -0.087 4.225 4.320 -0.014 0.000 0.207 251 K C 1.857 178.446 176.600 -0.018 0.000 1.049 251 K CA 1.402 57.683 56.287 -0.009 0.000 0.933 251 K CB -0.052 32.446 32.500 -0.003 0.000 0.714 251 K HN 0.087 nan 8.250 nan 0.000 0.438 252 D N -0.016 120.370 120.400 -0.023 0.000 2.219 252 D HA -0.085 4.546 4.640 -0.014 0.000 0.205 252 D C 1.488 177.763 176.300 -0.042 0.000 0.970 252 D CA 1.194 55.178 54.000 -0.027 0.000 0.851 252 D CB 0.182 40.967 40.800 -0.024 0.000 0.943 252 D HN 0.279 nan 8.370 nan 0.000 0.488 253 S N -0.477 115.186 115.700 -0.062 0.000 2.554 253 S HA 0.046 4.507 4.470 -0.014 0.000 0.226 253 S C 0.450 175.017 174.600 -0.054 0.000 0.980 253 S CA -0.477 57.680 58.200 -0.072 0.000 0.939 253 S CB 0.048 63.175 63.200 -0.120 0.000 0.832 253 S HN 0.016 nan 8.310 nan 0.000 0.486 254 N N 1.710 120.388 118.700 -0.037 0.000 2.725 254 N HA -0.129 4.602 4.740 -0.014 0.000 0.251 254 N C -0.040 175.459 175.510 -0.018 0.000 1.031 254 N CA 1.101 54.138 53.050 -0.022 0.000 0.720 254 N CB -1.636 36.841 38.487 -0.017 0.000 0.930 254 N HN 0.794 nan 8.380 nan 0.000 0.543 255 S N -1.900 113.787 115.700 -0.021 0.000 2.749 255 S HA 0.288 4.750 4.470 -0.014 0.000 0.246 255 S C 1.541 176.161 174.600 0.033 0.000 1.023 255 S CA -0.594 57.603 58.200 -0.005 0.000 1.012 255 S CB 0.354 63.531 63.200 -0.038 0.000 0.942 255 S HN 0.258 nan 8.310 nan 0.000 0.531 256 L N 1.250 122.491 121.223 0.029 0.000 2.131 256 L HA -0.110 4.221 4.340 -0.014 0.000 0.210 256 L C 1.911 178.828 176.870 0.078 0.000 1.092 256 L CA 1.342 56.207 54.840 0.042 0.000 0.759 256 L CB -0.438 41.624 42.059 0.006 0.000 0.903 256 L HN 0.257 nan 8.230 nan 0.000 0.435 257 D N -0.225 120.220 120.400 0.075 0.000 2.149 257 D HA -0.149 4.483 4.640 -0.014 0.000 0.201 257 D C 2.024 178.395 176.300 0.119 0.000 0.972 257 D CA 1.011 55.079 54.000 0.114 0.000 0.835 257 D CB 0.071 40.917 40.800 0.078 0.000 0.966 257 D HN 0.279 nan 8.370 nan 0.000 0.476 258 I N 0.473 121.095 120.570 0.086 0.000 2.286 258 I HA -0.151 4.011 4.170 -0.014 0.000 0.245 258 I C 2.028 178.209 176.117 0.107 0.000 1.104 258 I CA 0.893 62.240 61.300 0.079 0.000 1.397 258 I CB 0.019 38.054 38.000 0.059 0.000 1.072 258 I HN -0.122 nan 8.210 nan 0.000 0.417 259 I N 0.237 120.888 120.570 0.135 0.000 2.163 259 I HA -0.366 3.795 4.170 -0.014 0.000 0.243 259 I C 2.631 178.856 176.117 0.180 0.000 1.085 259 I CA 1.951 63.349 61.300 0.164 0.000 1.347 259 I CB -0.871 37.234 38.000 0.176 0.000 1.044 259 I HN 0.406 nan 8.210 nan 0.000 0.408 260 H N 1.119 120.227 119.070 0.063 0.000 2.290 260 H HA -0.219 4.328 4.556 -0.015 0.000 0.298 260 H C 2.290 177.690 175.328 0.120 0.000 1.087 260 H CA 1.713 57.806 56.048 0.076 0.000 1.291 260 H CB 0.199 29.985 29.762 0.040 0.000 1.369 260 H HN 0.361 nan 8.280 nan 0.000 0.492 261 A N 0.727 123.526 122.820 -0.035 0.000 1.902 261 A HA -0.200 4.112 4.320 -0.014 0.000 0.217 261 A C 2.301 179.856 177.584 -0.049 0.000 1.181 261 A CA 1.800 53.773 52.037 -0.107 0.000 0.623 261 A CB -0.606 18.375 19.000 -0.032 0.000 0.818 261 A HN 0.631 nan 8.150 nan 0.000 0.443 262 E N -1.477 118.738 120.200 0.025 0.000 2.077 262 E HA -0.167 4.174 4.350 -0.014 0.000 0.193 262 E C 1.678 178.300 176.600 0.036 0.000 0.989 262 E CA 1.176 57.596 56.400 0.033 0.000 0.800 262 E CB -0.243 29.498 29.700 0.069 0.000 0.746 262 E HN 0.609 nan 8.360 nan 0.000 0.452 263 F N 1.742 121.649 119.950 -0.072 0.000 2.069 263 F HA -0.272 4.244 4.527 -0.019 0.000 0.298 263 F C 2.194 177.907 175.800 -0.146 0.000 1.113 263 F CA 1.901 59.843 58.000 -0.097 0.000 1.214 263 F CB -0.229 38.734 39.000 -0.061 0.000 0.978 263 F HN 0.020 nan 8.300 nan 0.000 0.474 264 Q N -0.264 119.454 119.800 -0.137 0.000 2.124 264 Q HA -0.179 4.153 4.340 -0.014 0.000 0.202 264 Q C 2.428 178.294 176.000 -0.224 0.000 0.977 264 Q CA 1.448 57.113 55.803 -0.230 0.000 0.850 264 Q CB -0.501 28.112 28.738 -0.209 0.000 0.901 264 Q HN 0.549 nan 8.270 nan 0.000 0.429 265 A N 0.327 123.047 122.820 -0.166 0.000 1.898 265 A HA -0.147 4.165 4.320 -0.014 0.000 0.216 265 A C 2.268 179.760 177.584 -0.154 0.000 1.181 265 A CA 1.491 53.450 52.037 -0.130 0.000 0.620 265 A CB -0.455 18.494 19.000 -0.084 0.000 0.819 265 A HN 0.222 nan 8.150 nan 0.000 0.442 266 S N 0.052 115.636 115.700 -0.192 0.000 2.359 266 S HA -0.122 4.340 4.470 -0.014 0.000 0.224 266 S C 1.832 176.276 174.600 -0.260 0.000 1.035 266 S CA 1.546 59.620 58.200 -0.210 0.000 1.018 266 S CB -0.490 62.572 63.200 -0.230 0.000 0.876 266 S HN 0.521 nan 8.310 nan 0.000 0.448 267 L N 0.986 121.980 121.223 -0.381 0.000 2.083 267 L HA -0.128 4.204 4.340 -0.014 0.000 0.209 267 L C 2.733 179.475 176.870 -0.213 0.000 1.083 267 L CA 1.224 55.849 54.840 -0.358 0.000 0.752 267 L CB -0.728 41.026 42.059 -0.507 0.000 0.899 267 L HN 0.325 nan 8.230 nan 0.000 0.433 268 A N -0.113 122.600 122.820 -0.179 0.000 2.015 268 A HA -0.171 4.141 4.320 -0.014 0.000 0.219 268 A C 2.035 179.562 177.584 -0.095 0.000 1.163 268 A CA 1.330 53.297 52.037 -0.116 0.000 0.646 268 A CB -0.284 18.657 19.000 -0.098 0.000 0.806 268 A HN 0.413 nan 8.150 nan 0.000 0.448 269 E N -1.706 118.431 120.200 -0.105 0.000 2.478 269 E HA 0.287 4.628 4.350 -0.014 0.000 0.194 269 E C 1.042 177.592 176.600 -0.083 0.000 1.045 269 E CA 0.487 56.837 56.400 -0.083 0.000 0.868 269 E CB 0.089 29.742 29.700 -0.079 0.000 0.885 269 E HN 0.705 nan 8.360 nan 0.000 0.505 270 G N 1.422 110.160 108.800 -0.103 0.000 2.134 270 G HA2 -0.185 3.767 3.960 -0.014 0.000 0.209 270 G HA3 -0.185 3.767 3.960 -0.014 0.000 0.209 270 G C -0.450 174.388 174.900 -0.104 0.000 0.993 270 G CA -0.160 44.884 45.100 -0.093 0.000 0.669 270 G HN 0.153 nan 8.290 nan 0.000 0.519 271 D N 1.209 121.531 120.400 -0.130 0.000 2.362 271 D HA 0.468 5.100 4.640 -0.014 0.000 0.242 271 D C 1.290 177.489 176.300 -0.168 0.000 1.132 271 D CA 0.710 54.627 54.000 -0.137 0.000 0.907 271 D CB 1.264 41.976 40.800 -0.147 0.000 1.195 271 D HN 0.551 nan 8.370 nan 0.000 0.429 272 S N 1.305 116.914 115.700 -0.152 0.000 2.579 272 S HA 0.136 4.598 4.470 -0.014 0.000 0.275 272 S C -1.645 172.824 174.600 -0.219 0.000 1.345 272 S CA -0.974 57.125 58.200 -0.169 0.000 1.031 272 S CB 1.290 64.394 63.200 -0.160 0.000 0.892 272 S HN 0.253 nan 8.310 nan 0.000 0.529 273 P HA -0.150 nan 4.420 nan 0.000 0.219 273 P C 1.064 178.282 177.300 -0.137 0.000 1.146 273 P CA 1.274 64.278 63.100 -0.161 0.000 0.808 273 P CB 0.043 31.756 31.700 0.023 0.000 0.779 274 Q N -0.739 118.843 119.800 -0.364 0.000 2.046 274 Q HA -0.114 4.217 4.340 -0.014 0.000 0.200 274 Q C 2.544 178.367 176.000 -0.294 0.000 0.975 274 Q CA 1.529 56.881 55.803 -0.753 0.000 0.836 274 Q CB -1.508 26.500 28.738 -1.217 0.000 0.896 274 Q HN 0.243 nan 8.270 nan 0.000 0.428 275 C N 0.358 119.544 119.300 -0.191 0.000 2.398 275 C HA -0.172 4.279 4.460 -0.014 0.000 0.276 275 C C 2.765 177.730 174.990 -0.042 0.000 1.222 275 C CA 1.178 60.149 59.018 -0.078 0.000 1.746 275 C CB -1.166 26.518 27.740 -0.094 0.000 2.039 275 C HN 0.609 nan 8.230 nan 0.000 0.470 276 A N 0.135 122.907 122.820 -0.080 0.000 1.940 276 A HA -0.081 4.230 4.320 -0.014 0.000 0.219 276 A C 2.204 179.852 177.584 0.106 0.000 1.176 276 A CA 1.939 53.951 52.037 -0.042 0.000 0.631 276 A CB -0.680 18.173 19.000 -0.244 0.000 0.814 276 A HN 0.701 nan 8.150 nan 0.000 0.446 277 L N -0.377 120.938 121.223 0.153 0.000 2.056 277 L HA -0.138 4.194 4.340 -0.014 0.000 0.207 277 L C 2.390 179.308 176.870 0.080 0.000 1.078 277 L CA 0.664 55.591 54.840 0.144 0.000 0.749 277 L CB -0.456 41.739 42.059 0.227 0.000 0.901 277 L HN 0.326 nan 8.230 nan 0.000 0.433 278 I N -0.229 120.422 120.570 0.135 0.000 2.252 278 I HA -0.268 3.894 4.170 -0.014 0.000 0.245 278 I C 2.518 178.651 176.117 0.027 0.000 1.102 278 I CA 1.473 62.821 61.300 0.080 0.000 1.385 278 I CB -1.003 37.067 38.000 0.117 0.000 1.064 278 I HN 0.415 nan 8.210 nan 0.000 0.414 279 Q N 0.568 120.384 119.800 0.028 0.000 2.096 279 Q HA -0.195 4.137 4.340 -0.014 0.000 0.204 279 Q C 2.396 178.412 176.000 0.026 0.000 0.982 279 Q CA 1.498 57.312 55.803 0.019 0.000 0.850 279 Q CB -0.108 28.634 28.738 0.006 0.000 0.901 279 Q HN 0.492 nan 8.270 nan 0.000 0.422 280 I N 0.619 121.200 120.570 0.017 0.000 2.127 280 I HA -0.312 3.850 4.170 -0.014 0.000 0.241 280 I C 2.670 178.771 176.117 -0.027 0.000 1.075 280 I CA 1.686 62.990 61.300 0.007 0.000 1.334 280 I CB -0.666 37.309 38.000 -0.041 0.000 1.040 280 I HN 0.370 nan 8.210 nan 0.000 0.405 281 T N -1.374 113.086 114.554 -0.157 0.000 2.897 281 T HA -0.196 4.146 4.350 -0.014 0.000 0.271 281 T C 1.656 176.402 174.700 0.078 0.000 1.084 281 T CA 1.247 63.273 62.100 -0.124 0.000 1.123 281 T CB -0.263 68.518 68.868 -0.146 0.000 0.865 281 T HN 0.370 nan 8.240 nan 0.000 0.496 282 K N -0.184 120.252 120.400 0.060 0.000 2.354 282 K HA 0.282 4.593 4.320 -0.014 0.000 0.194 282 K C 2.401 179.048 176.600 0.079 0.000 1.045 282 K CA 0.016 56.344 56.287 0.068 0.000 1.026 282 K CB 0.407 32.932 32.500 0.042 0.000 0.866 282 K HN 0.297 nan 8.250 nan 0.000 0.530 283 R N 0.090 120.646 120.500 0.094 0.000 2.257 283 R HA 0.160 4.492 4.340 -0.014 0.000 0.195 283 R C 0.185 176.550 176.300 0.108 0.000 0.921 283 R CA -0.012 56.138 56.100 0.083 0.000 1.069 283 R CB 0.742 31.079 30.300 0.062 0.000 1.115 283 R HN -0.152 nan 8.270 nan 0.000 0.571 284 V N 3.867 123.888 119.914 0.179 0.000 2.455 284 V HA 0.081 4.193 4.120 -0.014 0.000 0.273 284 V C -1.600 174.570 176.094 0.125 0.000 1.045 284 V CA -1.180 61.232 62.300 0.187 0.000 0.976 284 V CB 1.430 33.447 31.823 0.323 0.000 0.993 284 V HN 0.023 nan 8.190 nan 0.000 0.475 285 P HA -0.218 nan 4.420 nan 0.000 0.218 285 P C 1.707 178.964 177.300 -0.070 0.000 1.154 285 P CA 1.218 64.314 63.100 -0.008 0.000 0.872 285 P CB 0.191 31.878 31.700 -0.022 0.000 0.790 286 I N -2.083 118.362 120.570 -0.209 0.000 2.454 286 I HA -0.179 3.983 4.170 -0.014 0.000 0.254 286 I C 1.544 177.427 176.117 -0.389 0.000 1.156 286 I CA 1.451 62.532 61.300 -0.365 0.000 1.433 286 I CB -0.630 37.045 38.000 -0.540 0.000 1.082 286 I HN -0.193 nan 8.210 nan 0.000 0.432 287 F N 0.057 120.014 119.950 0.012 0.000 2.664 287 F HA 0.184 4.705 4.527 -0.009 0.000 0.296 287 F C 1.249 177.060 175.800 0.018 0.000 1.125 287 F CA -0.079 57.931 58.000 0.015 0.000 1.444 287 F CB -0.859 38.153 39.000 0.020 0.000 1.114 287 F HN -0.018 nan 8.300 nan 0.000 0.576 288 Q N 1.444 121.329 119.800 0.143 0.000 2.286 288 Q HA 0.006 4.338 4.340 -0.014 0.000 0.267 288 Q C 0.071 176.108 176.000 0.061 0.000 1.028 288 Q CA 0.253 56.114 55.803 0.097 0.000 0.901 288 Q CB 0.321 29.099 28.738 0.067 0.000 1.183 288 Q HN 0.220 nan 8.270 nan 0.000 0.392 289 D N -0.347 120.092 120.400 0.065 0.000 3.059 289 D HA -0.196 4.435 4.640 -0.014 0.000 0.213 289 D C -0.350 175.973 176.300 0.039 0.000 1.144 289 D CA 1.287 55.314 54.000 0.044 0.000 0.975 289 D CB -0.700 40.115 40.800 0.025 0.000 1.125 289 D HN 0.691 nan 8.370 nan 0.000 0.412 290 A N 0.190 123.046 122.820 0.059 0.000 2.425 290 A HA 0.584 4.896 4.320 -0.014 0.000 0.249 290 A C 0.784 178.401 177.584 0.055 0.000 1.084 290 A CA 0.548 52.615 52.037 0.050 0.000 0.781 290 A CB 0.708 19.752 19.000 0.073 0.000 1.019 290 A HN 0.354 nan 8.150 nan 0.000 0.490 291 A N 3.575 126.409 122.820 0.023 0.000 2.340 291 A HA 0.673 4.984 4.320 -0.014 0.000 0.268 291 A C -2.235 175.363 177.584 0.023 0.000 1.100 291 A CA -1.623 50.416 52.037 0.003 0.000 0.803 291 A CB -0.223 18.759 19.000 -0.030 0.000 1.043 291 A HN 0.689 nan 8.150 nan 0.000 0.488 292 P HA 0.203 nan 4.420 nan 0.000 0.268 292 P C -2.602 174.686 177.300 -0.020 0.000 1.205 292 P CA -0.767 62.346 63.100 0.021 0.000 0.771 292 P CB -0.116 31.604 31.700 0.033 0.000 0.858 293 P HA 0.106 nan 4.420 nan 0.000 0.277 293 P C -0.434 176.814 177.300 -0.086 0.000 1.240 293 P CA -0.191 62.888 63.100 -0.036 0.000 0.798 293 P CB 0.632 32.325 31.700 -0.011 0.000 0.979 294 V N 3.387 123.252 119.914 -0.082 0.000 2.583 294 V HA 0.204 4.316 4.120 -0.014 0.000 0.287 294 V C 0.722 176.742 176.094 -0.124 0.000 1.051 294 V CA -0.098 62.121 62.300 -0.135 0.000 1.010 294 V CB 0.307 32.040 31.823 -0.150 0.000 0.988 294 V HN 0.348 nan 8.190 nan 0.000 0.478 295 I N 4.392 124.865 120.570 -0.161 0.000 2.418 295 I HA 0.381 4.543 4.170 -0.014 0.000 0.287 295 I C -0.129 175.997 176.117 0.016 0.000 1.008 295 I CA -0.640 60.646 61.300 -0.023 0.000 1.104 295 I CB 1.296 39.306 38.000 0.017 0.000 1.264 295 I HN 0.571 nan 8.210 nan 0.000 0.438 296 H N 6.945 126.089 119.070 0.123 0.000 2.722 296 H HA 0.482 5.030 4.556 -0.014 0.000 0.328 296 H C -0.333 175.074 175.328 0.132 0.000 1.067 296 H CA 0.181 56.298 56.048 0.115 0.000 1.447 296 H CB 1.421 31.225 29.762 0.070 0.000 1.469 296 H HN 0.511 nan 8.280 nan 0.000 0.544 297 I N -0.683 120.014 120.570 0.212 0.000 2.828 297 I HA 0.418 4.580 4.170 -0.014 0.000 0.302 297 I C 0.594 176.764 176.117 0.088 0.000 1.101 297 I CA -1.181 60.191 61.300 0.120 0.000 1.031 297 I CB 2.583 40.610 38.000 0.045 0.000 1.231 297 I HN 0.305 nan 8.210 nan 0.000 0.427 298 R N 1.827 122.355 120.500 0.047 0.000 2.173 298 R HA 0.229 4.561 4.340 -0.014 0.000 0.208 298 R C 0.226 176.535 176.300 0.015 0.000 1.035 298 R CA 0.910 57.029 56.100 0.033 0.000 1.004 298 R CB 0.037 30.349 30.300 0.020 0.000 0.917 298 R HN 0.909 nan 8.270 nan 0.000 0.462 299 S N -1.715 113.981 115.700 -0.007 0.000 2.615 299 S HA 0.273 4.734 4.470 -0.014 0.000 0.268 299 S C 0.008 174.570 174.600 -0.064 0.000 1.146 299 S CA -1.022 57.163 58.200 -0.024 0.000 0.818 299 S CB 1.703 64.891 63.200 -0.021 0.000 1.111 299 S HN -0.003 nan 8.310 nan 0.000 0.465 300 R N 0.175 120.634 120.500 -0.069 0.000 2.200 300 R HA -0.045 4.286 4.340 -0.014 0.000 0.234 300 R C 2.180 178.406 176.300 -0.123 0.000 1.127 300 R CA 1.638 57.672 56.100 -0.110 0.000 0.989 300 R CB -0.966 29.291 30.300 -0.072 0.000 0.869 300 R HN 0.849 nan 8.270 nan 0.000 0.459 301 G N 0.342 109.091 108.800 -0.084 0.000 2.470 301 G HA2 -0.217 3.734 3.960 -0.014 0.000 0.220 301 G HA3 -0.217 3.734 3.960 -0.014 0.000 0.220 301 G C 0.713 175.560 174.900 -0.090 0.000 1.121 301 G CA 0.658 45.714 45.100 -0.075 0.000 0.766 301 G HN 0.259 nan 8.290 nan 0.000 0.553 302 D N 0.085 120.419 120.400 -0.109 0.000 2.347 302 D HA 0.081 4.713 4.640 -0.014 0.000 0.213 302 D C 1.073 177.259 176.300 -0.191 0.000 0.985 302 D CA -0.044 53.892 54.000 -0.107 0.000 0.879 302 D CB 0.290 41.053 40.800 -0.062 0.000 0.919 302 D HN 0.286 nan 8.370 nan 0.000 0.526 303 I N 2.169 122.546 120.570 -0.321 0.000 2.496 303 I HA 0.083 4.244 4.170 -0.014 0.000 0.285 303 I C -1.931 174.063 176.117 -0.206 0.000 1.080 303 I CA -1.804 59.207 61.300 -0.481 0.000 1.404 303 I CB 0.647 38.269 38.000 -0.630 0.000 1.403 303 I HN -0.301 nan 8.210 nan 0.000 0.539 304 P HA -0.059 nan 4.420 nan 0.000 0.266 304 P C 0.117 177.397 177.300 -0.033 0.000 1.186 304 P CA -0.035 63.051 63.100 -0.024 0.000 0.767 304 P CB 0.372 32.105 31.700 0.055 0.000 0.820 305 R N 2.152 122.633 120.500 -0.032 0.000 2.339 305 R HA 0.143 4.474 4.340 -0.014 0.000 0.199 305 R C 0.745 177.041 176.300 -0.007 0.000 1.018 305 R CA 1.054 57.137 56.100 -0.028 0.000 1.036 305 R CB -0.335 29.948 30.300 -0.029 0.000 0.899 305 R HN 0.335 nan 8.270 nan 0.000 0.473 306 A N -0.266 122.559 122.820 0.009 0.000 2.643 306 A HA 0.315 4.627 4.320 -0.014 0.000 0.295 306 A C 0.553 178.163 177.584 0.043 0.000 1.065 306 A CA -0.694 51.360 52.037 0.028 0.000 0.986 306 A CB 0.107 19.132 19.000 0.042 0.000 1.212 306 A HN 0.415 nan 8.150 nan 0.000 0.516 307 C N -0.729 118.591 119.300 0.033 0.000 3.392 307 C HA 0.105 4.557 4.460 -0.014 0.000 0.301 307 C C 2.207 177.214 174.990 0.028 0.000 1.354 307 C CA 0.043 59.091 59.018 0.049 0.000 1.732 307 C CB -0.094 27.703 27.740 0.096 0.000 2.269 307 C HN 0.660 nan 8.230 nan 0.000 0.673 308 Q N 1.724 121.525 119.800 0.002 0.000 2.181 308 Q HA -0.158 4.174 4.340 -0.014 0.000 0.205 308 Q C 1.486 177.490 176.000 0.006 0.000 0.980 308 Q CA 1.244 57.042 55.803 -0.009 0.000 0.862 308 Q CB -0.221 28.504 28.738 -0.021 0.000 0.905 308 Q HN 0.655 nan 8.270 nan 0.000 0.429 309 K N 0.184 120.589 120.400 0.008 0.000 2.487 309 K HA 0.094 4.406 4.320 -0.014 0.000 0.192 309 K C 0.714 177.316 176.600 0.003 0.000 1.027 309 K CA 0.043 56.334 56.287 0.007 0.000 1.054 309 K CB 0.484 32.988 32.500 0.006 0.000 0.824 309 K HN -0.087 nan 8.250 nan 0.000 0.510 310 S N 0.758 116.463 115.700 0.008 0.000 2.651 310 S HA 0.264 4.725 4.470 -0.014 0.000 0.246 310 S C -0.297 174.309 174.600 0.010 0.000 1.039 310 S CA -0.408 57.784 58.200 -0.013 0.000 1.013 310 S CB 0.241 63.423 63.200 -0.029 0.000 0.861 310 S HN 0.105 nan 8.310 nan 0.000 0.485 311 L N 2.893 124.143 121.223 0.046 0.000 2.317 311 L HA 0.693 5.025 4.340 -0.014 0.000 0.281 311 L C 0.207 177.138 176.870 0.102 0.000 1.024 311 L CA -0.685 54.215 54.840 0.101 0.000 0.810 311 L CB 1.266 43.388 42.059 0.105 0.000 1.240 311 L HN 0.229 nan 8.230 nan 0.000 0.427 312 R N 1.559 122.162 120.500 0.172 0.000 2.764 312 R HA 0.648 4.980 4.340 -0.014 0.000 0.270 312 R C -3.017 173.411 176.300 0.213 0.000 1.014 312 R CA -2.169 54.043 56.100 0.186 0.000 0.904 312 R CB 0.443 30.863 30.300 0.200 0.000 1.236 312 R HN 0.150 nan 8.270 nan 0.000 0.466 313 P HA -0.030 nan 4.420 nan 0.000 0.265 313 P C -0.380 176.959 177.300 0.063 0.000 1.187 313 P CA -0.263 62.891 63.100 0.091 0.000 0.766 313 P CB 0.403 32.139 31.700 0.060 0.000 0.820 314 V N 5.568 125.454 119.914 -0.047 0.000 2.572 314 V HA 0.166 4.277 4.120 -0.014 0.000 0.291 314 V C -1.238 174.683 176.094 -0.288 0.000 1.039 314 V CA -0.946 61.202 62.300 -0.253 0.000 1.055 314 V CB -0.014 31.688 31.823 -0.202 0.000 0.969 314 V HN 0.651 nan 8.190 nan 0.000 0.482 315 P HA 0.346 nan 4.420 nan 0.000 0.276 315 P C -2.278 174.854 177.300 -0.279 0.000 1.261 315 P CA -1.739 61.169 63.100 -0.320 0.000 0.800 315 P CB 0.414 31.895 31.700 -0.365 0.000 1.066 316 P HA -0.048 nan 4.420 nan 0.000 0.216 316 P C 0.342 177.547 177.300 -0.158 0.000 1.150 316 P CA 1.444 64.462 63.100 -0.137 0.000 0.837 316 P CB 0.076 31.724 31.700 -0.087 0.000 0.786 317 S N -0.267 115.326 115.700 -0.179 0.000 2.112 317 S HA 0.285 4.747 4.470 -0.014 0.000 0.151 317 S C -2.555 171.909 174.600 -0.226 0.000 1.723 317 S CA -0.929 57.175 58.200 -0.160 0.000 1.263 317 S CB 0.517 63.666 63.200 -0.086 0.000 1.194 317 S HN 0.082 nan 8.310 nan 0.000 0.419 318 P HA 0.436 nan 4.420 nan 0.000 0.278 318 P C -0.843 176.360 177.300 -0.163 0.000 1.238 318 P CA -0.556 62.187 63.100 -0.595 0.000 0.794 318 P CB 0.789 31.845 31.700 -1.073 0.000 0.955 319 K N 2.311 122.767 120.400 0.092 0.000 2.371 319 K HA 0.382 4.693 4.320 -0.014 0.000 0.251 319 K C 1.355 178.100 176.600 0.243 0.000 0.934 319 K CA -0.972 55.405 56.287 0.151 0.000 0.798 319 K CB 2.018 34.595 32.500 0.128 0.000 1.204 319 K HN 0.322 nan 8.250 nan 0.000 0.427 320 I N 0.827 121.499 120.570 0.169 0.000 2.226 320 I HA -0.298 3.864 4.170 -0.014 0.000 0.245 320 I C 1.383 177.555 176.117 0.091 0.000 1.100 320 I CA 1.600 62.983 61.300 0.138 0.000 1.374 320 I CB -0.174 37.923 38.000 0.160 0.000 1.057 320 I HN 0.635 nan 8.210 nan 0.000 0.413 321 D N 0.852 121.316 120.400 0.105 0.000 2.378 321 D HA -0.141 4.491 4.640 -0.014 0.000 0.227 321 D C 1.559 177.896 176.300 0.062 0.000 1.012 321 D CA 0.589 54.633 54.000 0.073 0.000 0.905 321 D CB -0.320 40.531 40.800 0.084 0.000 0.895 321 D HN 0.309 nan 8.370 nan 0.000 0.532 322 R N -0.774 119.784 120.500 0.096 0.000 2.546 322 R HA 0.375 4.706 4.340 -0.014 0.000 0.320 322 R C 0.896 177.158 176.300 -0.063 0.000 1.021 322 R CA 0.269 56.414 56.100 0.074 0.000 1.088 322 R CB 0.788 31.199 30.300 0.186 0.000 1.278 322 R HN 0.213 nan 8.270 nan 0.000 0.557 323 G N 0.424 109.167 108.800 -0.094 0.000 2.157 323 G HA2 -0.240 3.711 3.960 -0.014 0.000 0.248 323 G HA3 -0.240 3.711 3.960 -0.014 0.000 0.248 323 G C -0.481 174.216 174.900 -0.339 0.000 0.979 323 G CA -0.410 44.541 45.100 -0.247 0.000 0.650 323 G HN 0.319 nan 8.290 nan 0.000 0.529 324 W N 0.762 122.024 121.300 -0.063 0.000 2.507 324 W HA 0.534 5.190 4.660 -0.006 0.000 0.334 324 W C 1.338 177.807 176.519 -0.085 0.000 1.165 324 W CA -0.490 56.815 57.345 -0.067 0.000 1.460 324 W CB 0.753 30.185 29.460 -0.048 0.000 1.404 324 W HN -0.019 nan 8.180 nan 0.000 0.435 325 V N 2.884 122.820 119.914 0.036 0.000 2.283 325 V HA -0.168 3.944 4.120 -0.014 0.000 0.243 325 V C 1.077 177.146 176.094 -0.042 0.000 1.039 325 V CA 1.403 63.680 62.300 -0.039 0.000 1.016 325 V CB -0.707 31.055 31.823 -0.100 0.000 0.650 325 V HN 0.723 nan 8.190 nan 0.000 0.449 326 C N -2.906 116.337 119.300 -0.095 0.000 3.321 326 C HA 0.763 5.215 4.460 -0.014 0.000 0.329 326 C C -0.798 174.056 174.990 -0.225 0.000 1.394 326 C CA -1.001 57.891 59.018 -0.211 0.000 1.291 326 C CB 1.224 28.708 27.740 -0.426 0.000 1.606 326 C HN -0.049 nan 8.230 nan 0.000 0.463 327 V N 1.950 121.718 119.914 -0.242 0.000 2.334 327 V HA 0.402 4.514 4.120 -0.014 0.000 0.281 327 V C -0.441 175.508 176.094 -0.241 0.000 1.016 327 V CA 0.100 62.293 62.300 -0.178 0.000 0.832 327 V CB 0.594 32.350 31.823 -0.111 0.000 0.999 327 V HN 0.725 nan 8.190 nan 0.000 0.439 328 F N 3.545 123.492 119.950 -0.005 0.000 2.456 328 F HA 0.400 4.917 4.527 -0.017 0.000 0.358 328 F C 0.594 176.358 175.800 -0.061 0.000 1.095 328 F CA 0.163 58.146 58.000 -0.028 0.000 1.216 328 F CB 0.808 39.811 39.000 0.004 0.000 1.125 328 F HN 0.427 nan 8.300 nan 0.000 0.549 329 Q N 4.420 124.260 119.800 0.066 0.000 2.330 329 Q HA 0.511 4.843 4.340 -0.014 0.000 0.269 329 Q C -1.184 174.847 176.000 0.052 0.000 1.022 329 Q CA -0.734 55.053 55.803 -0.026 0.000 0.796 329 Q CB 1.424 30.019 28.738 -0.239 0.000 1.271 329 Q HN 0.672 nan 8.270 nan 0.000 0.450 330 L N 2.588 123.853 121.223 0.071 0.000 2.468 330 L HA 0.155 4.487 4.340 -0.014 0.000 0.254 330 L C 1.458 178.394 176.870 0.110 0.000 1.171 330 L CA -0.175 54.716 54.840 0.084 0.000 0.809 330 L CB 0.497 42.589 42.059 0.054 0.000 1.155 330 L HN 0.776 nan 8.230 nan 0.000 0.473 331 Q N 0.482 120.339 119.800 0.095 0.000 2.226 331 Q HA -0.186 4.146 4.340 -0.014 0.000 0.204 331 Q C 0.941 176.980 176.000 0.067 0.000 0.975 331 Q CA 1.460 57.315 55.803 0.087 0.000 0.866 331 Q CB -0.144 28.627 28.738 0.054 0.000 0.915 331 Q HN 0.728 nan 8.270 nan 0.000 0.440 332 D N -1.008 119.424 120.400 0.053 0.000 2.349 332 D HA 0.010 4.641 4.640 -0.014 0.000 0.224 332 D C 1.144 177.470 176.300 0.043 0.000 1.029 332 D CA 0.885 54.909 54.000 0.040 0.000 0.879 332 D CB 0.133 40.951 40.800 0.029 0.000 0.906 332 D HN 0.303 nan 8.370 nan 0.000 0.528 333 G N 0.573 109.408 108.800 0.058 0.000 2.175 333 G HA2 -0.312 3.639 3.960 -0.014 0.000 0.244 333 G HA3 -0.312 3.639 3.960 -0.014 0.000 0.244 333 G C 0.219 175.137 174.900 0.031 0.000 0.982 333 G CA 0.159 45.289 45.100 0.050 0.000 0.641 333 G HN 0.619 nan 8.290 nan 0.000 0.527 334 K N 1.662 122.081 120.400 0.032 0.000 2.401 334 K HA 0.450 4.762 4.320 -0.014 0.000 0.278 334 K C 0.555 177.173 176.600 0.031 0.000 1.018 334 K CA 0.750 57.053 56.287 0.027 0.000 0.981 334 K CB 0.196 32.714 32.500 0.029 0.000 0.933 334 K HN 0.381 nan 8.250 nan 0.000 0.477 335 T N 1.545 116.115 114.554 0.026 0.000 2.887 335 T HA 0.571 4.912 4.350 -0.014 0.000 0.288 335 T C -0.367 174.372 174.700 0.065 0.000 1.021 335 T CA -1.027 61.093 62.100 0.034 0.000 1.000 335 T CB 1.067 69.931 68.868 -0.006 0.000 1.034 335 T HN 0.446 nan 8.240 nan 0.000 0.467 336 L N 1.858 123.152 121.223 0.119 0.000 2.406 336 L HA 0.651 4.983 4.340 -0.014 0.000 0.272 336 L C 0.624 177.623 176.870 0.215 0.000 0.980 336 L CA -1.051 53.890 54.840 0.169 0.000 0.831 336 L CB 2.100 44.276 42.059 0.194 0.000 1.253 336 L HN 1.033 nan 8.230 nan 0.000 0.406 337 G N 2.913 111.856 108.800 0.239 0.000 2.355 337 G HA2 0.439 4.391 3.960 -0.014 0.000 0.276 337 G HA3 0.439 4.391 3.960 -0.014 0.000 0.276 337 G C -0.852 174.257 174.900 0.349 0.000 1.198 337 G CA -0.392 44.922 45.100 0.357 0.000 0.876 337 G HN 0.387 nan 8.290 nan 0.000 0.478 338 L N 2.094 123.453 121.223 0.227 0.000 2.313 338 L HA 0.589 4.921 4.340 -0.014 0.000 0.282 338 L C 0.037 176.886 176.870 -0.035 0.000 1.092 338 L CA -0.672 54.240 54.840 0.121 0.000 0.831 338 L CB 1.008 43.124 42.059 0.096 0.000 1.159 338 L HN 0.364 nan 8.230 nan 0.000 0.442 339 K N 5.200 125.473 120.400 -0.212 0.000 2.323 339 K HA 0.628 4.940 4.320 -0.014 0.000 0.259 339 K C -0.918 175.452 176.600 -0.383 0.000 0.947 339 K CA -0.339 55.627 56.287 -0.534 0.000 0.819 339 K CB 0.928 32.925 32.500 -0.838 0.000 1.109 339 K HN 0.638 nan 8.250 nan 0.000 0.429 340 I N 0.000 120.322 120.570 -0.413 0.000 2.984 340 I HA 0.000 4.162 4.170 -0.014 0.000 0.288 340 I CA 0.000 61.090 61.300 -0.349 0.000 1.566 340 I CB 0.000 37.733 38.000 -0.446 0.000 1.214 340 I HN 0.000 nan 8.210 nan 0.000 0.494