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 1ocv_1_B DATA FIRST_RESID 201 DATA SEQUENCE MNTPEHMTAV VQRYVAALNA GDLDGIVALF ADDATVEDPV GSEPRSGTAA DATA SEQUENCE IREFYANSLK LPLAVELTQE VRAVANEAAF AFIVSFEYQG RKTVVAPIDH DATA SEQUENCE FRFNGAGKVV SMRALWGEKN IHAGA 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 201 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.272 176.300 -0.046 0.000 1.140 201 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 201 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 202 N N 3.847 122.517 118.700 -0.050 0.000 2.090 202 N HA -0.037 4.694 4.740 -0.015 0.000 0.287 202 N C -0.313 175.150 175.510 -0.077 0.000 1.383 202 N CA 1.222 54.227 53.050 -0.076 0.000 0.899 202 N CB 0.156 38.587 38.487 -0.094 0.000 1.251 202 N HN 0.685 nan 8.380 nan 0.000 0.492 203 T N 0.194 114.714 114.554 -0.057 0.000 2.904 203 T HA 0.238 4.579 4.350 -0.015 0.000 0.290 203 T C -1.526 173.137 174.700 -0.062 0.000 1.018 203 T CA -1.733 60.341 62.100 -0.043 0.000 1.075 203 T CB 1.680 70.534 68.868 -0.023 0.000 0.986 203 T HN 0.095 nan 8.240 nan 0.000 0.523 204 P HA -0.113 nan 4.420 nan 0.000 0.216 204 P C 1.275 178.536 177.300 -0.066 0.000 1.153 204 P CA 1.090 64.154 63.100 -0.060 0.000 0.858 204 P CB 0.073 31.755 31.700 -0.030 0.000 0.789 205 E N -1.815 118.362 120.200 -0.037 0.000 2.038 205 E HA -0.239 4.102 4.350 -0.015 0.000 0.195 205 E C 2.068 178.647 176.600 -0.036 0.000 1.000 205 E CA 1.401 57.785 56.400 -0.027 0.000 0.803 205 E CB -1.096 28.601 29.700 -0.006 0.000 0.750 205 E HN 0.436 nan 8.360 nan 0.000 0.448 206 H N -0.059 118.943 119.070 -0.115 0.000 2.321 206 H HA -0.025 4.522 4.556 -0.014 0.000 0.300 206 H C 1.848 177.066 175.328 -0.185 0.000 1.087 206 H CA 1.938 57.909 56.048 -0.129 0.000 1.319 206 H CB -0.065 29.609 29.762 -0.147 0.000 1.379 206 H HN 0.088 nan 8.280 nan 0.000 0.501 207 M N -0.600 118.719 119.600 -0.468 0.000 2.117 207 M HA -0.145 4.326 4.480 -0.015 0.000 0.262 207 M C 2.124 178.289 176.300 -0.225 0.000 1.065 207 M CA 1.943 56.856 55.300 -0.645 0.000 1.114 207 M CB -0.167 32.017 32.600 -0.693 0.000 1.361 207 M HN 0.309 nan 8.290 nan 0.000 0.408 208 T N 0.874 115.331 114.554 -0.162 0.000 2.821 208 T HA -0.047 4.295 4.350 -0.015 0.000 0.267 208 T C 1.903 176.534 174.700 -0.114 0.000 1.046 208 T CA 1.426 63.464 62.100 -0.103 0.000 1.139 208 T CB -0.250 68.576 68.868 -0.069 0.000 0.871 208 T HN 0.487 nan 8.240 nan 0.000 0.454 209 A N 0.924 123.667 122.820 -0.128 0.000 1.930 209 A HA -0.001 4.311 4.320 -0.015 0.000 0.217 209 A C 2.547 180.066 177.584 -0.109 0.000 1.175 209 A CA 1.037 53.012 52.037 -0.103 0.000 0.627 209 A CB -0.883 18.069 19.000 -0.079 0.000 0.815 209 A HN 0.353 nan 8.150 nan 0.000 0.443 210 V N -0.321 119.501 119.914 -0.152 0.000 2.343 210 V HA -0.221 3.890 4.120 -0.015 0.000 0.247 210 V C 2.564 178.661 176.094 0.004 0.000 1.051 210 V CA 1.943 64.203 62.300 -0.066 0.000 1.036 210 V CB -0.673 31.175 31.823 0.042 0.000 0.654 210 V HN 0.375 nan 8.190 nan 0.000 0.451 211 V N -0.413 119.474 119.914 -0.044 0.000 2.343 211 V HA -0.322 3.789 4.120 -0.015 0.000 0.247 211 V C 2.425 178.382 176.094 -0.227 0.000 1.051 211 V CA 2.075 64.210 62.300 -0.274 0.000 1.036 211 V CB -0.700 30.774 31.823 -0.581 0.000 0.654 211 V HN 0.587 nan 8.190 nan 0.000 0.451 212 Q N -0.643 119.065 119.800 -0.152 0.000 2.119 212 Q HA -0.130 4.202 4.340 -0.015 0.000 0.201 212 Q C 2.492 178.454 176.000 -0.064 0.000 0.972 212 Q CA 1.185 56.924 55.803 -0.106 0.000 0.847 212 Q CB -0.176 28.516 28.738 -0.078 0.000 0.903 212 Q HN 0.548 nan 8.270 nan 0.000 0.433 213 R N -0.558 119.918 120.500 -0.040 0.000 2.115 213 R HA -0.138 4.193 4.340 -0.015 0.000 0.230 213 R C 2.016 178.312 176.300 -0.005 0.000 1.111 213 R CA 1.086 57.172 56.100 -0.025 0.000 0.976 213 R CB -0.216 30.071 30.300 -0.021 0.000 0.870 213 R HN 0.326 nan 8.270 nan 0.000 0.445 214 Y N 1.298 121.526 120.300 -0.120 0.000 2.163 214 Y HA -0.196 4.346 4.550 -0.014 0.000 0.288 214 Y C 2.132 177.969 175.900 -0.105 0.000 1.136 214 Y CA 1.184 59.222 58.100 -0.104 0.000 1.147 214 Y CB -0.285 38.152 38.460 -0.039 0.000 0.987 214 Y HN -0.276 nan 8.280 nan 0.000 0.509 215 V N 0.587 120.434 119.914 -0.112 0.000 2.295 215 V HA -0.327 3.784 4.120 -0.015 0.000 0.246 215 V C 2.709 178.716 176.094 -0.145 0.000 1.049 215 V CA 1.904 64.099 62.300 -0.174 0.000 1.024 215 V CB -1.634 30.122 31.823 -0.111 0.000 0.648 215 V HN 0.561 nan 8.190 nan 0.000 0.447 216 A N -0.025 122.735 122.820 -0.099 0.000 1.908 216 A HA -0.167 4.144 4.320 -0.015 0.000 0.218 216 A C 2.424 179.955 177.584 -0.089 0.000 1.181 216 A CA 2.297 54.291 52.037 -0.073 0.000 0.627 216 A CB -0.824 18.145 19.000 -0.052 0.000 0.818 216 A HN 0.588 nan 8.150 nan 0.000 0.445 217 A N -0.286 122.462 122.820 -0.121 0.000 1.877 217 A HA -0.051 4.260 4.320 -0.015 0.000 0.216 217 A C 2.192 179.684 177.584 -0.153 0.000 1.186 217 A CA 1.498 53.458 52.037 -0.128 0.000 0.620 217 A CB -0.665 18.249 19.000 -0.143 0.000 0.822 217 A HN 0.473 nan 8.150 nan 0.000 0.443 218 L N -0.157 120.922 121.223 -0.240 0.000 1.990 218 L HA -0.261 4.070 4.340 -0.015 0.000 0.213 218 L C 2.404 179.220 176.870 -0.089 0.000 1.072 218 L CA 1.537 56.262 54.840 -0.192 0.000 0.755 218 L CB -0.698 41.209 42.059 -0.253 0.000 0.889 218 L HN 0.424 nan 8.230 nan 0.000 0.432 219 N N 0.047 118.702 118.700 -0.075 0.000 2.205 219 N HA -0.149 4.582 4.740 -0.015 0.000 0.186 219 N C 1.434 176.929 175.510 -0.026 0.000 1.015 219 N CA 1.565 54.596 53.050 -0.031 0.000 0.862 219 N CB -0.112 38.361 38.487 -0.024 0.000 0.986 219 N HN 0.330 nan 8.380 nan 0.000 0.429 220 A N -0.113 122.684 122.820 -0.040 0.000 2.379 220 A HA 0.418 4.729 4.320 -0.015 0.000 0.236 220 A C 1.324 178.891 177.584 -0.028 0.000 1.272 220 A CA 0.433 52.453 52.037 -0.029 0.000 0.886 220 A CB -0.384 18.598 19.000 -0.030 0.000 0.962 220 A HN 0.249 nan 8.150 nan 0.000 0.504 221 G N 0.433 109.214 108.800 -0.032 0.000 2.321 221 G HA2 -0.296 3.655 3.960 -0.015 0.000 0.287 221 G HA3 -0.296 3.655 3.960 -0.015 0.000 0.287 221 G C -0.009 174.875 174.900 -0.027 0.000 1.018 221 G CA 0.609 45.693 45.100 -0.026 0.000 0.855 221 G HN 0.618 nan 8.290 nan 0.000 0.507 222 D N -0.230 120.145 120.400 -0.041 0.000 2.453 222 D HA 0.360 4.991 4.640 -0.015 0.000 0.223 222 D C 1.483 177.758 176.300 -0.040 0.000 1.183 222 D CA -0.691 53.287 54.000 -0.036 0.000 0.933 222 D CB 0.388 41.163 40.800 -0.041 0.000 1.038 222 D HN 0.043 nan 8.370 nan 0.000 0.513 223 L N 3.577 124.789 121.223 -0.017 0.000 2.027 223 L HA -0.058 4.273 4.340 -0.015 0.000 0.206 223 L C 1.377 178.249 176.870 0.003 0.000 1.074 223 L CA 1.749 56.588 54.840 -0.002 0.000 0.745 223 L CB -0.359 41.714 42.059 0.022 0.000 0.898 223 L HN 0.277 nan 8.230 nan 0.000 0.433 224 D N -0.535 119.868 120.400 0.006 0.000 2.149 224 D HA -0.135 4.496 4.640 -0.015 0.000 0.198 224 D C 2.124 178.429 176.300 0.009 0.000 0.990 224 D CA 1.301 55.309 54.000 0.013 0.000 0.839 224 D CB -0.479 40.327 40.800 0.010 0.000 0.948 224 D HN 0.494 nan 8.370 nan 0.000 0.460 225 G N 0.505 109.299 108.800 -0.009 0.000 2.418 225 G HA2 -0.197 3.754 3.960 -0.015 0.000 0.217 225 G HA3 -0.197 3.754 3.960 -0.015 0.000 0.217 225 G C 1.739 176.629 174.900 -0.016 0.000 1.158 225 G CA 0.394 45.484 45.100 -0.016 0.000 0.771 225 G HN 0.279 nan 8.290 nan 0.000 0.545 226 I N 0.326 120.869 120.570 -0.045 0.000 2.202 226 I HA -0.129 4.033 4.170 -0.015 0.000 0.242 226 I C 2.731 178.916 176.117 0.114 0.000 1.091 226 I CA 0.533 61.799 61.300 -0.057 0.000 1.368 226 I CB -0.419 37.392 38.000 -0.315 0.000 1.058 226 I HN 0.000 nan 8.210 nan 0.000 0.410 227 V N 1.318 121.290 119.914 0.097 0.000 2.490 227 V HA -0.258 3.853 4.120 -0.015 0.000 0.250 227 V C 2.712 178.914 176.094 0.180 0.000 1.061 227 V CA 1.827 64.232 62.300 0.175 0.000 1.064 227 V CB -0.926 30.951 31.823 0.091 0.000 0.670 227 V HN 0.493 nan 8.190 nan 0.000 0.461 228 A N -0.269 122.606 122.820 0.091 0.000 2.019 228 A HA -0.102 4.210 4.320 -0.015 0.000 0.219 228 A C 2.103 179.701 177.584 0.023 0.000 1.164 228 A CA 1.397 53.465 52.037 0.053 0.000 0.644 228 A CB -0.445 18.571 19.000 0.026 0.000 0.805 228 A HN 0.554 nan 8.150 nan 0.000 0.449 229 L N -1.923 119.288 121.223 -0.019 0.000 2.395 229 L HA 0.086 4.417 4.340 -0.015 0.000 0.218 229 L C 0.180 176.815 176.870 -0.392 0.000 1.130 229 L CA -0.084 54.630 54.840 -0.210 0.000 0.826 229 L CB -0.293 41.563 42.059 -0.338 0.000 0.941 229 L HN 0.267 nan 8.230 nan 0.000 0.451 230 F N 0.156 120.014 119.950 -0.153 0.000 2.377 230 F HA 0.495 5.014 4.527 -0.015 0.000 0.328 230 F C 0.864 176.600 175.800 -0.107 0.000 1.094 230 F CA -0.925 56.972 58.000 -0.171 0.000 1.093 230 F CB 0.742 39.672 39.000 -0.117 0.000 1.214 230 F HN -0.218 nan 8.300 nan 0.000 0.518 231 A N 1.470 124.338 122.820 0.080 0.000 2.371 231 A HA 0.172 4.483 4.320 -0.015 0.000 0.257 231 A C 0.968 178.593 177.584 0.068 0.000 1.089 231 A CA -0.568 51.495 52.037 0.043 0.000 0.794 231 A CB 0.113 19.119 19.000 0.010 0.000 1.029 231 A HN 0.839 nan 8.150 nan 0.000 0.488 232 D N 0.879 121.304 120.400 0.043 0.000 2.265 232 D HA -0.158 4.473 4.640 -0.015 0.000 0.208 232 D C 0.432 176.745 176.300 0.021 0.000 0.977 232 D CA 1.788 55.808 54.000 0.033 0.000 0.871 232 D CB 0.044 40.857 40.800 0.023 0.000 0.925 232 D HN 0.772 nan 8.370 nan 0.000 0.485 233 D N -0.105 120.306 120.400 0.019 0.000 2.402 233 D HA 0.197 4.829 4.640 -0.015 0.000 0.216 233 D C 0.498 176.803 176.300 0.009 0.000 1.128 233 D CA -0.334 53.671 54.000 0.009 0.000 0.833 233 D CB -0.270 40.534 40.800 0.007 0.000 0.971 233 D HN -0.034 nan 8.370 nan 0.000 0.503 234 A N 0.174 123.011 122.820 0.028 0.000 2.448 234 A HA 0.461 4.773 4.320 -0.015 0.000 0.239 234 A C 0.391 177.972 177.584 -0.005 0.000 1.080 234 A CA 0.110 52.175 52.037 0.046 0.000 0.779 234 A CB 0.223 19.336 19.000 0.189 0.000 1.026 234 A HN 0.167 nan 8.150 nan 0.000 0.499 235 T N 0.510 115.063 114.554 -0.001 0.000 2.885 235 T HA 0.568 4.909 4.350 -0.015 0.000 0.285 235 T C -0.857 173.805 174.700 -0.062 0.000 1.019 235 T CA -0.323 61.750 62.100 -0.046 0.000 1.010 235 T CB 1.442 70.293 68.868 -0.028 0.000 1.022 235 T HN 0.529 nan 8.240 nan 0.000 0.466 236 V N 2.596 122.417 119.914 -0.154 0.000 2.524 236 V HA 0.443 4.555 4.120 -0.015 0.000 0.297 236 V C -0.374 175.566 176.094 -0.257 0.000 1.035 236 V CA -0.731 61.434 62.300 -0.225 0.000 0.867 236 V CB 1.698 33.238 31.823 -0.471 0.000 1.004 236 V HN 0.914 nan 8.190 nan 0.000 0.426 237 E N 3.872 123.981 120.200 -0.153 0.000 2.255 237 E HA 0.433 4.774 4.350 -0.015 0.000 0.245 237 E C -1.622 174.936 176.600 -0.069 0.000 0.909 237 E CA -0.365 55.967 56.400 -0.113 0.000 0.747 237 E CB 0.996 30.670 29.700 -0.044 0.000 1.215 237 E HN 0.709 nan 8.360 nan 0.000 0.424 238 D N 6.011 126.350 120.400 -0.102 0.000 2.602 238 D HA 0.292 4.923 4.640 -0.015 0.000 0.245 238 D C -2.612 173.801 176.300 0.190 0.000 1.325 238 D CA -1.743 52.323 54.000 0.110 0.000 0.952 238 D CB 1.894 42.797 40.800 0.171 0.000 1.317 238 D HN 0.235 nan 8.370 nan 0.000 0.577 239 P HA 0.233 nan 4.420 nan 0.000 0.278 239 P C -0.043 177.185 177.300 -0.119 0.000 1.266 239 P CA -0.598 62.426 63.100 -0.126 0.000 0.807 239 P CB 1.040 32.299 31.700 -0.735 0.000 1.094 240 V N 0.652 120.498 119.914 -0.114 0.000 2.694 240 V HA 0.222 4.333 4.120 -0.015 0.000 0.306 240 V C 1.761 177.789 176.094 -0.110 0.000 1.054 240 V CA 2.330 64.585 62.300 -0.075 0.000 1.161 240 V CB -0.333 31.457 31.823 -0.055 0.000 0.916 240 V HN 1.124 nan 8.190 nan 0.000 0.490 241 G N 3.638 112.393 108.800 -0.076 0.000 2.254 241 G HA2 -0.221 3.731 3.960 -0.015 0.000 0.225 241 G HA3 -0.221 3.731 3.960 -0.015 0.000 0.225 241 G C 0.334 175.192 174.900 -0.069 0.000 1.003 241 G CA 0.215 45.269 45.100 -0.077 0.000 0.622 241 G HN 1.259 nan 8.290 nan 0.000 0.507 242 S N 0.100 115.757 115.700 -0.072 0.000 2.693 242 S HA 0.661 5.123 4.470 -0.015 0.000 0.276 242 S C -0.076 174.498 174.600 -0.044 0.000 1.192 242 S CA -0.052 58.115 58.200 -0.054 0.000 0.994 242 S CB 2.272 65.444 63.200 -0.047 0.000 1.012 242 S HN 0.463 nan 8.310 nan 0.000 0.550 243 E N 2.617 122.797 120.200 -0.034 0.000 2.351 243 E HA 0.259 4.600 4.350 -0.015 0.000 0.266 243 E C -2.087 174.485 176.600 -0.047 0.000 1.031 243 E CA -1.610 54.770 56.400 -0.033 0.000 0.911 243 E CB 0.173 29.859 29.700 -0.024 0.000 0.986 243 E HN 0.431 nan 8.360 nan 0.000 0.446 244 P HA 0.150 nan 4.420 nan 0.000 0.272 244 P C -0.841 176.410 177.300 -0.083 0.000 1.223 244 P CA -0.360 62.693 63.100 -0.079 0.000 0.784 244 P CB 0.652 32.316 31.700 -0.060 0.000 0.923 245 R N 0.856 121.279 120.500 -0.129 0.000 2.229 245 R HA 0.448 4.779 4.340 -0.015 0.000 0.328 245 R C -0.140 176.097 176.300 -0.105 0.000 1.009 245 R CA -0.107 55.924 56.100 -0.115 0.000 0.864 245 R CB 0.343 30.547 30.300 -0.160 0.000 1.085 245 R HN 0.372 nan 8.270 nan 0.000 0.453 246 S N 1.352 117.012 115.700 -0.067 0.000 2.451 246 S HA 0.826 5.288 4.470 -0.015 0.000 0.301 246 S C -0.166 174.407 174.600 -0.044 0.000 1.116 246 S CA -0.345 57.824 58.200 -0.052 0.000 1.093 246 S CB 1.794 64.975 63.200 -0.033 0.000 1.017 246 S HN 0.898 nan 8.310 nan 0.000 0.482 247 G N 1.972 110.747 108.800 -0.043 0.000 2.675 247 G HA2 -0.143 3.808 3.960 -0.015 0.000 0.686 247 G HA3 -0.143 3.808 3.960 -0.015 0.000 0.686 247 G C 0.367 175.244 174.900 -0.037 0.000 1.215 247 G CA -0.391 44.691 45.100 -0.029 0.000 0.777 247 G HN 0.580 nan 8.290 nan 0.000 0.638 248 T N 1.246 115.790 114.554 -0.016 0.000 2.665 248 T HA -0.076 4.265 4.350 -0.015 0.000 0.268 248 T C 2.937 177.633 174.700 -0.006 0.000 1.035 248 T CA 3.232 65.327 62.100 -0.008 0.000 1.151 248 T CB -0.509 68.366 68.868 0.013 0.000 0.862 248 T HN 1.753 nan 8.240 nan 0.000 0.438 249 A N 1.548 124.367 122.820 -0.001 0.000 1.883 249 A HA 0.071 4.383 4.320 -0.015 0.000 0.217 249 A C 2.684 180.272 177.584 0.007 0.000 1.186 249 A CA 2.116 54.156 52.037 0.006 0.000 0.624 249 A CB -1.230 17.773 19.000 0.004 0.000 0.822 249 A HN 0.549 nan 8.150 nan 0.000 0.444 250 A N -0.420 122.396 122.820 -0.007 0.000 1.930 250 A HA -0.012 4.299 4.320 -0.015 0.000 0.217 250 A C 2.135 179.720 177.584 0.002 0.000 1.175 250 A CA 1.423 53.457 52.037 -0.005 0.000 0.627 250 A CB -0.562 18.423 19.000 -0.025 0.000 0.815 250 A HN 0.501 nan 8.150 nan 0.000 0.443 251 I N -0.988 119.556 120.570 -0.042 0.000 2.202 251 I HA -0.245 3.917 4.170 -0.015 0.000 0.242 251 I C 2.701 178.891 176.117 0.121 0.000 1.091 251 I CA 1.636 62.902 61.300 -0.057 0.000 1.368 251 I CB -0.325 37.519 38.000 -0.261 0.000 1.058 251 I HN 0.383 nan 8.210 nan 0.000 0.410 252 R N 1.228 121.780 120.500 0.087 0.000 2.083 252 R HA -0.272 4.059 4.340 -0.015 0.000 0.237 252 R C 2.256 178.626 176.300 0.116 0.000 1.137 252 R CA 2.223 58.396 56.100 0.122 0.000 0.951 252 R CB -0.293 30.047 30.300 0.066 0.000 0.851 252 R HN 0.407 nan 8.270 nan 0.000 0.434 253 E N -0.406 119.839 120.200 0.075 0.000 2.058 253 E HA -0.261 4.080 4.350 -0.015 0.000 0.194 253 E C 1.801 178.427 176.600 0.043 0.000 0.997 253 E CA 1.618 58.047 56.400 0.049 0.000 0.801 253 E CB -0.361 29.361 29.700 0.037 0.000 0.746 253 E HN 0.425 nan 8.360 nan 0.000 0.450 254 F N 0.319 120.217 119.950 -0.086 0.000 2.065 254 F HA -0.271 4.248 4.527 -0.012 0.000 0.298 254 F C 1.871 177.553 175.800 -0.196 0.000 1.112 254 F CA 1.939 59.833 58.000 -0.177 0.000 1.212 254 F CB -0.581 38.234 39.000 -0.310 0.000 0.975 254 F HN 0.095 nan 8.300 nan 0.000 0.476 255 Y N 0.031 120.354 120.300 0.038 0.000 2.293 255 Y HA -0.102 4.439 4.550 -0.015 0.000 0.291 255 Y C 2.553 178.369 175.900 -0.140 0.000 1.137 255 Y CA 0.959 59.014 58.100 -0.075 0.000 1.202 255 Y CB -0.849 37.679 38.460 0.112 0.000 0.990 255 Y HN 0.217 nan 8.280 nan 0.000 0.537 256 A N 0.313 123.154 122.820 0.036 0.000 1.855 256 A HA -0.250 4.062 4.320 -0.015 0.000 0.215 256 A C 2.135 179.667 177.584 -0.087 0.000 1.191 256 A CA 1.804 53.836 52.037 -0.008 0.000 0.613 256 A CB -1.045 17.958 19.000 0.004 0.000 0.829 256 A HN 0.579 nan 8.150 nan 0.000 0.442 257 N N -0.069 118.545 118.700 -0.144 0.000 2.137 257 N HA -0.158 4.574 4.740 -0.015 0.000 0.190 257 N C 1.572 176.934 175.510 -0.246 0.000 1.017 257 N CA 1.681 54.623 53.050 -0.181 0.000 0.859 257 N CB -0.061 38.304 38.487 -0.204 0.000 1.002 257 N HN 0.417 nan 8.380 nan 0.000 0.428 258 S N 0.404 115.882 115.700 -0.369 0.000 2.481 258 S HA 0.049 4.511 4.470 -0.015 0.000 0.231 258 S C 1.469 175.944 174.600 -0.208 0.000 0.996 258 S CA 0.372 58.350 58.200 -0.369 0.000 0.942 258 S CB 0.125 63.006 63.200 -0.531 0.000 0.768 258 S HN 0.326 nan 8.310 nan 0.000 0.520 259 L N 0.928 122.072 121.223 -0.132 0.000 2.728 259 L HA 0.210 4.542 4.340 -0.015 0.000 0.235 259 L C 1.669 178.492 176.870 -0.077 0.000 1.197 259 L CA -0.143 54.649 54.840 -0.081 0.000 0.992 259 L CB -0.010 42.029 42.059 -0.033 0.000 1.263 259 L HN 0.039 nan 8.230 nan 0.000 0.484 260 K N 0.845 121.183 120.400 -0.103 0.000 2.020 260 K HA -0.037 4.274 4.320 -0.015 0.000 0.212 260 K C 0.793 177.359 176.600 -0.056 0.000 1.050 260 K CA 1.218 57.460 56.287 -0.075 0.000 0.929 260 K CB -0.197 32.252 32.500 -0.084 0.000 0.714 260 K HN 0.284 nan 8.250 nan 0.000 0.443 261 L N 1.760 122.932 121.223 -0.084 0.000 2.343 261 L HA 0.278 4.609 4.340 -0.015 0.000 0.275 261 L C -2.289 174.571 176.870 -0.017 0.000 1.056 261 L CA -2.365 52.450 54.840 -0.041 0.000 0.804 261 L CB 0.741 42.759 42.059 -0.067 0.000 1.203 261 L HN -0.135 nan 8.230 nan 0.000 0.440 262 P HA 0.159 nan 4.420 nan 0.000 0.267 262 P C -1.029 176.320 177.300 0.082 0.000 1.205 262 P CA 0.195 63.321 63.100 0.043 0.000 0.765 262 P CB 0.432 32.162 31.700 0.051 0.000 0.828 263 L N 2.536 123.797 121.223 0.063 0.000 2.322 263 L HA 0.656 4.987 4.340 -0.015 0.000 0.281 263 L C 0.274 177.197 176.870 0.088 0.000 1.014 263 L CA -0.893 54.010 54.840 0.104 0.000 0.815 263 L CB 1.747 43.847 42.059 0.068 0.000 1.247 263 L HN 0.307 nan 8.230 nan 0.000 0.421 264 A N 4.296 127.183 122.820 0.111 0.000 2.256 264 A HA 0.717 5.028 4.320 -0.015 0.000 0.317 264 A C -0.613 177.029 177.584 0.097 0.000 1.318 264 A CA -0.424 51.660 52.037 0.078 0.000 0.894 264 A CB 0.735 19.772 19.000 0.063 0.000 1.165 264 A HN 0.413 nan 8.150 nan 0.000 0.525 265 V N 2.947 122.912 119.914 0.085 0.000 2.604 265 V HA 0.701 4.812 4.120 -0.015 0.000 0.305 265 V C -0.318 175.841 176.094 0.108 0.000 1.043 265 V CA -0.497 61.878 62.300 0.126 0.000 0.888 265 V CB 1.634 33.518 31.823 0.102 0.000 0.995 265 V HN 1.066 nan 8.190 nan 0.000 0.429 266 E N 3.970 124.269 120.200 0.165 0.000 2.352 266 E HA 0.606 4.948 4.350 -0.015 0.000 0.280 266 E C -1.643 175.081 176.600 0.207 0.000 0.930 266 E CA -0.984 55.496 56.400 0.133 0.000 0.765 266 E CB 1.893 31.646 29.700 0.089 0.000 1.219 266 E HN 0.469 nan 8.360 nan 0.000 0.434 267 L N 2.566 123.885 121.223 0.159 0.000 2.410 267 L HA 0.189 4.520 4.340 -0.015 0.000 0.273 267 L C 1.132 178.099 176.870 0.162 0.000 1.152 267 L CA 0.261 55.224 54.840 0.205 0.000 0.855 267 L CB 0.746 42.869 42.059 0.107 0.000 1.129 267 L HN 0.930 nan 8.230 nan 0.000 0.463 268 T N -1.103 113.559 114.554 0.181 0.000 3.040 268 T HA 0.219 4.561 4.350 -0.015 0.000 0.250 268 T C 0.559 175.311 174.700 0.087 0.000 1.058 268 T CA -0.039 62.127 62.100 0.109 0.000 0.988 268 T CB 0.409 69.329 68.868 0.086 0.000 0.993 268 T HN 0.593 nan 8.240 nan 0.000 0.519 269 Q N 0.591 120.456 119.800 0.109 0.000 2.626 269 Q HA 0.326 4.657 4.340 -0.015 0.000 0.300 269 Q C -1.157 174.896 176.000 0.089 0.000 0.988 269 Q CA -1.096 54.758 55.803 0.084 0.000 0.761 269 Q CB 2.096 30.881 28.738 0.079 0.000 1.494 269 Q HN 0.569 nan 8.270 nan 0.000 0.439 270 E N 0.059 120.300 120.200 0.067 0.000 2.422 270 E HA 0.217 4.558 4.350 -0.015 0.000 0.260 270 E C -0.622 176.027 176.600 0.082 0.000 1.108 270 E CA -0.326 56.109 56.400 0.058 0.000 0.943 270 E CB 0.597 30.322 29.700 0.041 0.000 0.961 270 E HN 0.134 nan 8.360 nan 0.000 0.443 271 V N 2.080 122.035 119.914 0.067 0.000 2.583 271 V HA 0.187 4.299 4.120 -0.015 0.000 0.287 271 V C 0.139 176.281 176.094 0.079 0.000 1.051 271 V CA -0.415 61.939 62.300 0.090 0.000 1.010 271 V CB 0.939 32.782 31.823 0.033 0.000 0.988 271 V HN 0.571 nan 8.190 nan 0.000 0.478 272 R N 3.176 123.741 120.500 0.109 0.000 2.255 272 R HA 0.765 5.096 4.340 -0.015 0.000 0.326 272 R C -0.424 175.935 176.300 0.097 0.000 0.986 272 R CA -0.015 56.137 56.100 0.086 0.000 0.847 272 R CB 1.595 31.945 30.300 0.084 0.000 1.111 272 R HN 0.903 nan 8.270 nan 0.000 0.452 273 A N 1.897 124.755 122.820 0.064 0.000 2.437 273 A HA 0.724 5.035 4.320 -0.015 0.000 0.293 273 A C -1.525 176.081 177.584 0.037 0.000 1.038 273 A CA -0.735 51.335 52.037 0.056 0.000 0.708 273 A CB 1.718 20.721 19.000 0.004 0.000 1.251 273 A HN 0.503 nan 8.150 nan 0.000 0.409 274 V N 1.602 121.549 119.914 0.055 0.000 3.098 274 V HA 0.637 4.748 4.120 -0.015 0.000 0.294 274 V C 0.274 176.404 176.094 0.061 0.000 1.351 274 V CA 0.573 62.899 62.300 0.043 0.000 0.999 274 V CB 1.660 33.508 31.823 0.041 0.000 1.104 274 V HN 2.870 nan 8.190 nan 0.000 0.438 275 A N 5.091 127.937 122.820 0.043 0.000 2.312 275 A HA -0.153 4.159 4.320 -0.015 0.000 0.286 275 A C 0.911 178.545 177.584 0.083 0.000 1.425 275 A CA 1.395 53.464 52.037 0.053 0.000 0.748 275 A CB -1.962 17.071 19.000 0.055 0.000 1.126 275 A HN 2.060 nan 8.150 nan 0.000 0.368 276 N N -1.499 117.243 118.700 0.070 0.000 2.741 276 N HA -0.168 4.563 4.740 -0.015 0.000 0.251 276 N C -0.099 175.564 175.510 0.255 0.000 1.112 276 N CA 2.010 55.134 53.050 0.123 0.000 0.750 276 N CB -0.911 37.656 38.487 0.134 0.000 1.119 276 N HN 1.006 nan 8.380 nan 0.000 0.561 277 E N -0.622 119.719 120.200 0.236 0.000 2.369 277 E HA 0.829 5.170 4.350 -0.015 0.000 0.270 277 E C -0.743 176.054 176.600 0.329 0.000 0.909 277 E CA -0.774 55.839 56.400 0.355 0.000 0.775 277 E CB 2.290 32.220 29.700 0.384 0.000 1.270 277 E HN 0.227 nan 8.360 nan 0.000 0.445 278 A N 0.776 123.853 122.820 0.429 0.000 2.549 278 A HA 0.848 5.160 4.320 -0.015 0.000 0.297 278 A C -1.694 176.094 177.584 0.341 0.000 1.061 278 A CA -0.401 51.847 52.037 0.351 0.000 0.690 278 A CB 1.876 21.122 19.000 0.410 0.000 1.287 278 A HN 0.554 nan 8.150 nan 0.000 0.402 279 A N 0.876 123.847 122.820 0.251 0.000 2.455 279 A HA 0.910 5.221 4.320 -0.015 0.000 0.300 279 A C -1.030 176.680 177.584 0.210 0.000 1.040 279 A CA -0.488 51.633 52.037 0.141 0.000 0.697 279 A CB 0.734 19.783 19.000 0.082 0.000 1.265 279 A HN 1.940 nan 8.150 nan 0.000 0.407 280 F N -0.160 119.804 119.950 0.022 0.000 2.601 280 F HA 0.863 5.380 4.527 -0.016 0.000 0.309 280 F C -0.104 175.832 175.800 0.227 0.000 1.089 280 F CA -1.177 56.870 58.000 0.078 0.000 0.940 280 F CB 1.386 40.390 39.000 0.006 0.000 1.273 280 F HN 0.770 nan 8.300 nan 0.000 0.450 281 A N 3.133 126.151 122.820 0.332 0.000 2.301 281 A HA 0.905 5.216 4.320 -0.015 0.000 0.312 281 A C -1.125 176.711 177.584 0.419 0.000 1.182 281 A CA -0.485 51.688 52.037 0.228 0.000 0.826 281 A CB 0.331 19.397 19.000 0.110 0.000 1.134 281 A HN 1.217 nan 8.150 nan 0.000 0.501 282 F N 0.268 120.297 119.950 0.130 0.000 2.877 282 F HA 0.781 5.299 4.527 -0.015 0.000 0.319 282 F C -1.105 174.755 175.800 0.100 0.000 1.174 282 F CA -1.375 56.718 58.000 0.155 0.000 0.903 282 F CB 1.171 40.340 39.000 0.282 0.000 1.357 282 F HN 0.603 nan 8.300 nan 0.000 0.472 283 I N 0.310 121.006 120.570 0.210 0.000 2.647 283 I HA 0.805 4.967 4.170 -0.015 0.000 0.295 283 I C -1.724 174.514 176.117 0.202 0.000 1.078 283 I CA -1.355 59.984 61.300 0.065 0.000 1.048 283 I CB 2.044 40.068 38.000 0.040 0.000 1.239 283 I HN 0.501 nan 8.210 nan 0.000 0.421 284 V N 4.123 124.106 119.914 0.116 0.000 2.350 284 V HA 0.413 4.524 4.120 -0.015 0.000 0.285 284 V C 0.039 176.205 176.094 0.121 0.000 1.014 284 V CA -0.136 62.277 62.300 0.188 0.000 0.831 284 V CB 1.338 33.287 31.823 0.210 0.000 1.000 284 V HN 0.878 nan 8.190 nan 0.000 0.433 285 S N 5.716 121.480 115.700 0.108 0.000 2.501 285 S HA 0.953 5.414 4.470 -0.015 0.000 0.301 285 S C -0.664 173.990 174.600 0.090 0.000 1.096 285 S CA -0.523 57.652 58.200 -0.041 0.000 1.063 285 S CB 1.488 64.668 63.200 -0.034 0.000 1.042 285 S HN 0.696 nan 8.310 nan 0.000 0.494 286 F N -1.034 118.925 119.950 0.015 0.000 2.773 286 F HA 0.730 5.244 4.527 -0.022 0.000 0.314 286 F C -1.246 174.587 175.800 0.055 0.000 1.160 286 F CA -1.365 56.652 58.000 0.028 0.000 0.920 286 F CB 0.628 39.639 39.000 0.018 0.000 1.323 286 F HN 0.244 nan 8.300 nan 0.000 0.457 287 E N 0.751 121.143 120.200 0.320 0.000 2.197 287 E HA 0.441 4.782 4.350 -0.015 0.000 0.281 287 E C -1.956 174.895 176.600 0.418 0.000 0.995 287 E CA -0.408 56.132 56.400 0.233 0.000 0.808 287 E CB 1.335 31.119 29.700 0.140 0.000 1.093 287 E HN 0.608 nan 8.360 nan 0.000 0.394 288 Y N 2.402 122.806 120.300 0.172 0.000 2.317 288 Y HA 0.160 4.715 4.550 0.009 0.000 0.325 288 Y C -0.813 175.142 175.900 0.092 0.000 1.066 288 Y CA -0.553 57.657 58.100 0.183 0.000 1.203 288 Y CB 0.587 39.225 38.460 0.297 0.000 1.127 288 Y HN 0.631 nan 8.280 nan 0.000 0.451 289 Q N 4.163 123.811 119.800 -0.254 0.000 2.481 289 Q HA -0.218 4.113 4.340 -0.015 0.000 0.283 289 Q C 1.073 177.037 176.000 -0.061 0.000 1.292 289 Q CA 1.107 56.786 55.803 -0.207 0.000 0.819 289 Q CB -1.569 27.022 28.738 -0.245 0.000 1.202 289 Q HN 1.427 nan 8.270 nan 0.000 0.446 290 G N -0.357 108.429 108.800 -0.023 0.000 2.212 290 G HA2 -0.377 3.575 3.960 -0.015 0.000 0.266 290 G HA3 -0.377 3.575 3.960 -0.015 0.000 0.266 290 G C 0.142 175.053 174.900 0.017 0.000 0.978 290 G CA 0.712 45.812 45.100 0.001 0.000 0.632 290 G HN 0.362 nan 8.290 nan 0.000 0.537 291 R N 0.166 120.687 120.500 0.035 0.000 2.474 291 R HA 0.533 4.864 4.340 -0.015 0.000 0.295 291 R C 0.192 176.506 176.300 0.023 0.000 0.980 291 R CA -0.727 55.393 56.100 0.034 0.000 0.934 291 R CB 1.281 31.610 30.300 0.048 0.000 1.101 291 R HN 0.153 nan 8.270 nan 0.000 0.469 292 K N 2.352 122.742 120.400 -0.016 0.000 2.250 292 K HA 0.114 4.425 4.320 -0.015 0.000 0.285 292 K C -0.842 175.667 176.600 -0.152 0.000 1.097 292 K CA 0.015 56.261 56.287 -0.068 0.000 0.913 292 K CB 0.646 33.117 32.500 -0.048 0.000 1.179 292 K HN 0.469 nan 8.250 nan 0.000 0.462 293 T N 2.231 116.584 114.554 -0.335 0.000 2.922 293 T HA 0.356 4.698 4.350 -0.015 0.000 0.285 293 T C -0.708 173.627 174.700 -0.608 0.000 1.005 293 T CA -0.584 61.210 62.100 -0.510 0.000 1.061 293 T CB 1.515 69.915 68.868 -0.780 0.000 1.007 293 T HN 0.307 nan 8.240 nan 0.000 0.502 294 V N 2.567 122.261 119.914 -0.366 0.000 2.567 294 V HA 0.361 4.472 4.120 -0.015 0.000 0.298 294 V C -0.523 175.504 176.094 -0.111 0.000 1.047 294 V CA -0.856 61.318 62.300 -0.210 0.000 0.880 294 V CB 1.839 33.628 31.823 -0.057 0.000 1.009 294 V HN 0.685 nan 8.190 nan 0.000 0.429 295 V N 3.820 123.657 119.914 -0.128 0.000 2.394 295 V HA 0.762 4.873 4.120 -0.015 0.000 0.282 295 V C 0.506 176.496 176.094 -0.174 0.000 1.031 295 V CA -0.258 61.943 62.300 -0.165 0.000 0.881 295 V CB 1.749 33.394 31.823 -0.298 0.000 0.982 295 V HN 0.995 nan 8.190 nan 0.000 0.451 296 A N 8.434 131.179 122.820 -0.126 0.000 2.508 296 A HA 0.824 5.135 4.320 -0.015 0.000 0.336 296 A C -2.473 174.958 177.584 -0.254 0.000 1.360 296 A CA -1.282 50.640 52.037 -0.191 0.000 0.841 296 A CB 0.547 19.537 19.000 -0.016 0.000 1.136 296 A HN 0.617 nan 8.150 nan 0.000 0.489 297 P HA 0.706 nan 4.420 nan 0.000 0.330 297 P C -0.756 176.295 177.300 -0.415 0.000 1.274 297 P CA -0.767 62.136 63.100 -0.329 0.000 0.802 297 P CB 1.637 33.214 31.700 -0.205 0.000 1.384 298 I N 0.244 120.732 120.570 -0.136 0.000 2.468 298 I HA 0.276 4.437 4.170 -0.015 0.000 0.285 298 I C -0.702 175.378 176.117 -0.062 0.000 1.039 298 I CA -0.473 60.769 61.300 -0.096 0.000 1.074 298 I CB 1.765 39.731 38.000 -0.057 0.000 1.228 298 I HN 0.091 nan 8.210 nan 0.000 0.436 299 D N 4.277 124.512 120.400 -0.276 0.000 2.229 299 D HA 0.357 4.988 4.640 -0.015 0.000 0.249 299 D C -0.722 175.295 176.300 -0.471 0.000 1.027 299 D CA 0.077 53.808 54.000 -0.448 0.000 0.923 299 D CB 1.279 41.515 40.800 -0.940 0.000 1.174 299 D HN 0.443 nan 8.370 nan 0.000 0.443 300 H N 1.459 120.368 119.070 -0.268 0.000 2.679 300 H HA 0.354 4.901 4.556 -0.015 0.000 0.360 300 H C -1.314 174.103 175.328 0.148 0.000 1.105 300 H CA -0.620 55.373 56.048 -0.092 0.000 1.196 300 H CB 0.782 30.548 29.762 0.006 0.000 1.636 300 H HN 0.126 nan 8.280 nan 0.000 0.531 301 F N 3.011 122.742 119.950 -0.366 0.000 2.520 301 F HA 0.468 4.986 4.527 -0.015 0.000 0.322 301 F C 0.105 175.590 175.800 -0.526 0.000 1.103 301 F CA -0.980 56.739 58.000 -0.467 0.000 0.926 301 F CB 1.825 40.604 39.000 -0.369 0.000 1.154 301 F HN 0.457 nan 8.300 nan 0.000 0.453 302 R N 2.807 123.126 120.500 -0.301 0.000 2.360 302 R HA 0.507 4.838 4.340 -0.015 0.000 0.318 302 R C -1.369 174.842 176.300 -0.149 0.000 0.950 302 R CA -0.520 55.515 56.100 -0.108 0.000 0.837 302 R CB 1.213 31.462 30.300 -0.084 0.000 1.165 302 R HN 0.294 nan 8.270 nan 0.000 0.458 303 F N 1.726 121.664 119.950 -0.019 0.000 2.377 303 F HA 0.296 4.814 4.527 -0.015 0.000 0.328 303 F C 1.256 177.054 175.800 -0.003 0.000 1.094 303 F CA -0.586 57.401 58.000 -0.021 0.000 1.093 303 F CB 0.951 39.970 39.000 0.033 0.000 1.214 303 F HN 0.519 nan 8.300 nan 0.000 0.518 304 N N -0.244 118.552 118.700 0.159 0.000 2.604 304 N HA 0.419 5.150 4.740 -0.015 0.000 0.297 304 N C 1.019 176.587 175.510 0.097 0.000 1.266 304 N CA -0.502 52.605 53.050 0.095 0.000 0.961 304 N CB 0.990 39.503 38.487 0.044 0.000 1.166 304 N HN 0.631 nan 8.380 nan 0.000 0.601 305 G N -0.512 108.320 108.800 0.053 0.000 2.442 305 G HA2 -0.267 3.684 3.960 -0.015 0.000 0.219 305 G HA3 -0.267 3.684 3.960 -0.015 0.000 0.219 305 G C 1.446 176.354 174.900 0.014 0.000 1.141 305 G CA 0.930 46.047 45.100 0.029 0.000 0.763 305 G HN 0.719 nan 8.290 nan 0.000 0.554 306 A N -0.255 122.578 122.820 0.021 0.000 2.125 306 A HA 0.363 4.674 4.320 -0.015 0.000 0.219 306 A C 2.158 179.749 177.584 0.012 0.000 1.156 306 A CA 1.712 53.754 52.037 0.008 0.000 0.671 306 A CB -0.542 18.467 19.000 0.015 0.000 0.794 306 A HN 1.727 nan 8.150 nan 0.000 0.459 307 G N -1.565 107.283 108.800 0.079 0.000 2.144 307 G HA2 -0.194 3.757 3.960 -0.015 0.000 0.218 307 G HA3 -0.194 3.757 3.960 -0.015 0.000 0.218 307 G C 0.037 175.192 174.900 0.425 0.000 0.988 307 G CA 0.312 45.531 45.100 0.199 0.000 0.659 307 G HN 0.586 nan 8.290 nan 0.000 0.522 308 K N 0.048 120.561 120.400 0.188 0.000 2.156 308 K HA 0.630 4.941 4.320 -0.015 0.000 0.250 308 K C 0.426 176.878 176.600 -0.247 0.000 0.955 308 K CA -0.928 55.358 56.287 -0.001 0.000 0.855 308 K CB 2.501 34.980 32.500 -0.034 0.000 1.101 308 K HN 0.018 nan 8.250 nan 0.000 0.434 309 V N 2.952 122.482 119.914 -0.641 0.000 2.479 309 V HA -0.040 4.071 4.120 -0.015 0.000 0.281 309 V C 1.187 177.014 176.094 -0.445 0.000 1.031 309 V CA 0.020 61.744 62.300 -0.960 0.000 1.038 309 V CB 0.687 31.538 31.823 -1.620 0.000 0.981 309 V HN 0.756 nan 8.190 nan 0.000 0.478 310 V N 1.400 121.139 119.914 -0.292 0.000 3.661 310 V HA 0.423 4.534 4.120 -0.015 0.000 0.271 310 V C 0.597 176.657 176.094 -0.057 0.000 1.315 310 V CA 0.384 62.624 62.300 -0.099 0.000 1.072 310 V CB 0.501 32.292 31.823 -0.053 0.000 0.830 310 V HN 0.692 nan 8.190 nan 0.000 0.443 311 S N 2.025 117.654 115.700 -0.118 0.000 2.562 311 S HA 0.703 5.164 4.470 -0.015 0.000 0.274 311 S C -1.151 173.419 174.600 -0.051 0.000 1.160 311 S CA -0.360 57.812 58.200 -0.047 0.000 0.933 311 S CB 1.967 65.147 63.200 -0.034 0.000 1.100 311 S HN 0.379 nan 8.310 nan 0.000 0.468 312 M N 3.685 123.334 119.600 0.081 0.000 2.326 312 M HA 0.547 5.018 4.480 -0.015 0.000 0.306 312 M C -1.807 174.588 176.300 0.159 0.000 1.054 312 M CA -0.245 55.184 55.300 0.214 0.000 0.922 312 M CB 1.535 34.368 32.600 0.388 0.000 1.632 312 M HN 0.747 nan 8.290 nan 0.000 0.436 313 R N 3.047 123.656 120.500 0.180 0.000 2.561 313 R HA 0.780 5.111 4.340 -0.015 0.000 0.297 313 R C -0.938 175.463 176.300 0.169 0.000 0.969 313 R CA -0.644 55.546 56.100 0.150 0.000 0.879 313 R CB 2.122 32.520 30.300 0.163 0.000 1.178 313 R HN 0.774 nan 8.270 nan 0.000 0.445 314 A N 4.366 127.302 122.820 0.193 0.000 2.316 314 A HA 0.320 4.632 4.320 -0.015 0.000 0.324 314 A C -0.650 177.117 177.584 0.306 0.000 1.375 314 A CA -0.546 51.677 52.037 0.310 0.000 0.882 314 A CB 0.357 19.639 19.000 0.470 0.000 1.152 314 A HN 0.710 nan 8.150 nan 0.000 0.512 315 L N 5.886 127.234 121.223 0.209 0.000 2.261 315 L HA 0.634 4.966 4.340 -0.015 0.000 0.289 315 L C -0.784 176.215 176.870 0.216 0.000 1.059 315 L CA -0.290 54.618 54.840 0.114 0.000 0.816 315 L CB 0.168 42.253 42.059 0.043 0.000 1.191 315 L HN 0.815 nan 8.230 nan 0.000 0.431 316 W N 3.929 125.218 121.300 -0.020 0.000 3.248 316 W HA 0.750 5.401 4.660 -0.015 0.000 0.311 316 W C -0.932 175.570 176.519 -0.029 0.000 1.258 316 W CA -0.919 56.404 57.345 -0.037 0.000 1.191 316 W CB 0.805 30.240 29.460 -0.041 0.000 1.389 316 W HN 0.588 nan 8.180 nan 0.000 0.561 317 G N 0.309 109.166 108.800 0.096 0.000 2.921 317 G HA2 0.326 4.278 3.960 -0.015 0.000 0.291 317 G HA3 0.326 4.278 3.960 -0.015 0.000 0.291 317 G C -0.215 174.726 174.900 0.069 0.000 1.370 317 G CA -0.242 44.808 45.100 -0.084 0.000 0.847 317 G HN 0.519 nan 8.290 nan 0.000 0.532 318 E N 0.165 120.363 120.200 -0.004 0.000 2.097 318 E HA -0.206 4.135 4.350 -0.015 0.000 0.196 318 E C 2.285 178.872 176.600 -0.022 0.000 1.000 318 E CA 2.220 58.628 56.400 0.013 0.000 0.804 318 E CB -0.091 29.603 29.700 -0.011 0.000 0.740 318 E HN 0.538 nan 8.360 nan 0.000 0.454 319 K N -0.416 119.973 120.400 -0.018 0.000 2.442 319 K HA -0.101 4.210 4.320 -0.015 0.000 0.198 319 K C 0.746 177.299 176.600 -0.077 0.000 1.044 319 K CA 1.607 57.879 56.287 -0.024 0.000 0.948 319 K CB -0.240 32.268 32.500 0.014 0.000 0.762 319 K HN 0.116 nan 8.250 nan 0.000 0.472 320 N N 0.483 119.139 118.700 -0.073 0.000 2.270 320 N HA 0.212 4.943 4.740 -0.015 0.000 0.198 320 N C -0.589 174.684 175.510 -0.396 0.000 1.117 320 N CA -0.172 52.812 53.050 -0.110 0.000 0.845 320 N CB 0.429 38.977 38.487 0.103 0.000 0.980 320 N HN 0.129 nan 8.380 nan 0.000 0.486 321 I N 1.129 121.436 120.570 -0.437 0.000 2.321 321 I HA 0.229 4.390 4.170 -0.015 0.000 0.291 321 I C -0.550 175.215 176.117 -0.587 0.000 0.998 321 I CA -0.525 60.553 61.300 -0.370 0.000 1.227 321 I CB 0.642 38.589 38.000 -0.088 0.000 1.368 321 I HN 0.108 nan 8.210 nan 0.000 0.466 322 H N 4.290 123.330 119.070 -0.049 0.000 2.797 322 H HA 0.876 5.423 4.556 -0.016 0.000 0.372 322 H C -0.693 174.584 175.328 -0.085 0.000 1.168 322 H CA -0.938 55.078 56.048 -0.053 0.000 1.163 322 H CB 1.995 31.724 29.762 -0.054 0.000 1.778 322 H HN 0.669 nan 8.280 nan 0.000 0.551 323 A N 0.590 123.445 122.820 0.058 0.000 2.517 323 A HA 0.564 4.875 4.320 -0.015 0.000 0.297 323 A C 0.013 177.602 177.584 0.008 0.000 1.050 323 A CA -0.423 51.612 52.037 -0.003 0.000 0.694 323 A CB 0.977 19.975 19.000 -0.003 0.000 1.277 323 A HN 0.939 nan 8.150 nan 0.000 0.400 324 G N 1.402 110.195 108.800 -0.012 0.000 2.821 324 G HA2 0.659 4.610 3.960 -0.015 0.000 0.289 324 G HA3 0.659 4.610 3.960 -0.015 0.000 0.289 324 G C 0.646 175.547 174.900 0.002 0.000 0.771 324 G CA 1.184 46.280 45.100 -0.006 0.000 1.908 324 G HN 2.546 nan 8.290 nan 0.000 0.539 325 A N 0.000 122.826 122.820 0.010 0.000 2.254 325 A HA 0.000 4.311 4.320 -0.015 0.000 0.244 325 A CA 0.000 52.045 52.037 0.013 0.000 0.836 325 A CB 0.000 19.005 19.000 0.008 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486