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 3fwv_1_B DATA FIRST_RESID 222 DATA SEQUENCE SKQALKEKEL GNDAYKKKDF DTALKHYDKA KELDPTNMTY IVNQAAVYFE DATA SEQUENCE KGDYNKCREL CEKAIEVGRE NREDYRMIAY AYARIGNSYF KEEKYKDAIH DATA SEQUENCE FYNKSLAEHR TPKVLKKCQQ AEKILKEQ 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 222 S HA 0.000 nan 4.470 nan 0.000 0.327 222 S C 0.000 174.633 174.600 0.055 0.000 1.055 222 S CA 0.000 58.228 58.200 0.047 0.000 1.107 222 S CB 0.000 63.244 63.200 0.074 0.000 0.593 223 K N 1.036 121.459 120.400 0.039 0.000 2.352 223 K HA 0.294 4.616 4.320 0.002 0.000 0.194 223 K C 1.855 178.473 176.600 0.031 0.000 1.038 223 K CA 0.595 56.905 56.287 0.038 0.000 1.023 223 K CB 0.074 32.591 32.500 0.028 0.000 0.840 223 K HN 0.284 nan 8.250 nan 0.000 0.519 224 Q N 0.129 119.943 119.800 0.023 0.000 2.119 224 Q HA -0.011 4.330 4.340 0.002 0.000 0.201 224 Q C 2.023 178.029 176.000 0.010 0.000 0.972 224 Q CA 1.499 57.310 55.803 0.014 0.000 0.847 224 Q CB -0.237 28.505 28.738 0.007 0.000 0.903 224 Q HN 0.418 nan 8.270 nan 0.000 0.433 225 A N 1.336 124.165 122.820 0.015 0.000 1.898 225 A HA -0.129 4.193 4.320 0.002 0.000 0.216 225 A C 2.134 179.743 177.584 0.041 0.000 1.181 225 A CA 1.260 53.293 52.037 -0.007 0.000 0.620 225 A CB -0.765 18.260 19.000 0.041 0.000 0.819 225 A HN 0.398 nan 8.150 nan 0.000 0.442 226 L N -0.755 120.521 121.223 0.088 0.000 2.083 226 L HA -0.169 4.172 4.340 0.002 0.000 0.209 226 L C 2.302 179.217 176.870 0.074 0.000 1.083 226 L CA 1.971 56.877 54.840 0.111 0.000 0.752 226 L CB -0.363 41.749 42.059 0.090 0.000 0.899 226 L HN 0.282 nan 8.230 nan 0.000 0.433 227 K N -0.112 120.313 120.400 0.041 0.000 2.032 227 K HA -0.196 4.125 4.320 0.002 0.000 0.209 227 K C 2.036 178.643 176.600 0.010 0.000 1.048 227 K CA 1.773 58.071 56.287 0.019 0.000 0.927 227 K CB -0.205 32.301 32.500 0.009 0.000 0.712 227 K HN 0.394 nan 8.250 nan 0.000 0.441 228 E N 0.798 121.008 120.200 0.017 0.000 2.153 228 E HA -0.188 4.164 4.350 0.002 0.000 0.194 228 E C 1.881 178.502 176.600 0.035 0.000 0.988 228 E CA 1.011 57.429 56.400 0.030 0.000 0.811 228 E CB -0.004 29.698 29.700 0.004 0.000 0.746 228 E HN 0.274 nan 8.360 nan 0.000 0.466 229 K N 0.726 121.177 120.400 0.085 0.000 2.062 229 K HA -0.118 4.203 4.320 0.002 0.000 0.205 229 K C 1.823 178.525 176.600 0.171 0.000 1.051 229 K CA 0.840 57.266 56.287 0.232 0.000 0.941 229 K CB 0.215 32.920 32.500 0.342 0.000 0.719 229 K HN -0.043 nan 8.250 nan 0.000 0.440 230 E N 1.290 121.543 120.200 0.089 0.000 2.058 230 E HA -0.230 4.121 4.350 0.002 0.000 0.194 230 E C 2.213 178.800 176.600 -0.021 0.000 0.997 230 E CA 1.091 57.518 56.400 0.044 0.000 0.801 230 E CB -0.428 29.282 29.700 0.017 0.000 0.746 230 E HN 0.356 nan 8.360 nan 0.000 0.450 231 L N 0.505 121.670 121.223 -0.096 0.000 2.013 231 L HA -0.178 4.164 4.340 0.002 0.000 0.212 231 L C 2.628 179.355 176.870 -0.239 0.000 1.073 231 L CA 1.616 56.316 54.840 -0.233 0.000 0.753 231 L CB -1.054 40.727 42.059 -0.462 0.000 0.890 231 L HN 0.233 nan 8.230 nan 0.000 0.432 232 G N -0.301 108.345 108.800 -0.256 0.000 2.421 232 G HA2 -0.273 3.688 3.960 0.002 0.000 0.216 232 G HA3 -0.273 3.688 3.960 0.002 0.000 0.216 232 G C 1.361 176.104 174.900 -0.262 0.000 1.171 232 G CA 0.810 45.578 45.100 -0.554 0.000 0.775 232 G HN 0.322 nan 8.290 nan 0.000 0.543 233 N N 0.754 119.480 118.700 0.043 0.000 2.120 233 N HA -0.087 4.655 4.740 0.002 0.000 0.188 233 N C 1.813 177.427 175.510 0.174 0.000 1.024 233 N CA 1.443 54.621 53.050 0.213 0.000 0.852 233 N CB -0.458 38.142 38.487 0.188 0.000 1.003 233 N HN 0.375 nan 8.380 nan 0.000 0.424 234 D N 0.035 120.468 120.400 0.056 0.000 2.144 234 D HA 0.042 4.683 4.640 0.002 0.000 0.200 234 D C 1.765 178.062 176.300 -0.005 0.000 0.978 234 D CA 1.132 55.143 54.000 0.019 0.000 0.833 234 D CB -0.053 40.731 40.800 -0.028 0.000 0.961 234 D HN 0.244 nan 8.370 nan 0.000 0.470 235 A N -0.386 122.414 122.820 -0.034 0.000 1.877 235 A HA -0.193 4.128 4.320 0.002 0.000 0.216 235 A C 2.179 179.753 177.584 -0.017 0.000 1.186 235 A CA 1.618 53.621 52.037 -0.057 0.000 0.620 235 A CB -1.380 17.574 19.000 -0.076 0.000 0.822 235 A HN 0.531 nan 8.150 nan 0.000 0.443 236 Y N 0.969 121.262 120.300 -0.013 0.000 2.114 236 Y HA -0.264 4.287 4.550 0.003 0.000 0.282 236 Y C 2.158 178.090 175.900 0.054 0.000 1.165 236 Y CA 2.440 60.617 58.100 0.128 0.000 1.148 236 Y CB -0.275 38.333 38.460 0.246 0.000 0.972 236 Y HN 0.273 nan 8.280 nan 0.000 0.504 237 K N -0.332 120.035 120.400 -0.054 0.000 2.148 237 K HA -0.118 4.203 4.320 0.002 0.000 0.204 237 K C 1.471 177.942 176.600 -0.215 0.000 1.050 237 K CA 1.203 57.387 56.287 -0.172 0.000 0.942 237 K CB -0.028 32.468 32.500 -0.007 0.000 0.724 237 K HN 0.132 nan 8.250 nan 0.000 0.446 238 K N 0.870 121.151 120.400 -0.197 0.000 2.444 238 K HA 0.063 4.385 4.320 0.002 0.000 0.193 238 K C -0.096 176.298 176.600 -0.343 0.000 1.024 238 K CA 0.197 56.357 56.287 -0.212 0.000 1.077 238 K CB 0.193 32.599 32.500 -0.157 0.000 0.833 238 K HN 0.065 nan 8.250 nan 0.000 0.517 239 K N 1.207 121.278 120.400 -0.549 0.000 3.117 239 K HA -0.174 4.147 4.320 0.002 0.000 0.269 239 K C -0.564 175.413 176.600 -1.040 0.000 1.098 239 K CA 0.709 56.310 56.287 -1.144 0.000 0.785 239 K CB -1.057 30.979 32.500 -0.774 0.000 1.242 239 K HN 0.096 nan 8.250 nan 0.000 0.491 240 D N 0.064 120.095 120.400 -0.614 0.000 2.557 240 D HA 0.212 4.854 4.640 0.002 0.000 0.236 240 D C 0.506 176.713 176.300 -0.155 0.000 1.154 240 D CA -0.378 53.434 54.000 -0.314 0.000 0.985 240 D CB -0.149 40.547 40.800 -0.174 0.000 1.010 240 D HN 0.178 nan 8.370 nan 0.000 0.516 241 F N 0.095 120.031 119.950 -0.024 0.000 2.187 241 F HA -0.062 4.467 4.527 0.003 0.000 0.295 241 F C 2.141 177.921 175.800 -0.033 0.000 1.091 241 F CA 0.255 58.246 58.000 -0.015 0.000 1.308 241 F CB 0.359 39.328 39.000 -0.051 0.000 1.030 241 F HN 0.192 nan 8.300 nan 0.000 0.487 242 D N -0.199 120.286 120.400 0.141 0.000 2.144 242 D HA -0.119 4.523 4.640 0.002 0.000 0.200 242 D C 2.130 178.459 176.300 0.048 0.000 0.978 242 D CA 1.545 55.586 54.000 0.068 0.000 0.833 242 D CB -0.251 40.575 40.800 0.043 0.000 0.961 242 D HN 0.208 nan 8.370 nan 0.000 0.470 243 T N 1.067 115.646 114.554 0.043 0.000 2.708 243 T HA -0.133 4.218 4.350 0.002 0.000 0.266 243 T C 2.056 176.787 174.700 0.053 0.000 1.037 243 T CA 1.405 63.541 62.100 0.060 0.000 1.146 243 T CB -0.220 68.673 68.868 0.042 0.000 0.865 243 T HN 0.169 nan 8.240 nan 0.000 0.435 244 A N 1.566 124.389 122.820 0.004 0.000 1.873 244 A HA -0.091 4.230 4.320 0.002 0.000 0.218 244 A C 2.324 179.785 177.584 -0.205 0.000 1.193 244 A CA 1.526 53.472 52.037 -0.153 0.000 0.629 244 A CB -1.073 17.976 19.000 0.081 0.000 0.826 244 A HN 0.483 nan 8.150 nan 0.000 0.447 245 L N -0.984 120.273 121.223 0.056 0.000 2.013 245 L HA -0.276 4.065 4.340 0.002 0.000 0.212 245 L C 2.692 179.617 176.870 0.092 0.000 1.073 245 L CA 2.139 57.073 54.840 0.156 0.000 0.753 245 L CB -0.532 41.594 42.059 0.111 0.000 0.890 245 L HN 0.405 nan 8.230 nan 0.000 0.432 246 K N -1.187 119.214 120.400 0.002 0.000 2.025 246 K HA -0.142 4.180 4.320 0.002 0.000 0.207 246 K C 2.139 178.644 176.600 -0.159 0.000 1.049 246 K CA 1.084 57.322 56.287 -0.082 0.000 0.933 246 K CB -0.169 32.246 32.500 -0.142 0.000 0.714 246 K HN 0.375 nan 8.250 nan 0.000 0.438 247 H N -0.889 118.111 119.070 -0.117 0.000 2.495 247 H HA -0.060 4.497 4.556 0.003 0.000 0.287 247 H C 1.763 177.028 175.328 -0.104 0.000 1.033 247 H CA 1.163 57.128 56.048 -0.139 0.000 1.307 247 H CB 0.066 29.716 29.762 -0.187 0.000 1.401 247 H HN 0.356 nan 8.280 nan 0.000 0.555 248 Y N 0.901 121.235 120.300 0.055 0.000 2.200 248 Y HA -0.176 4.375 4.550 0.002 0.000 0.290 248 Y C 2.356 178.212 175.900 -0.074 0.000 1.137 248 Y CA 0.208 58.309 58.100 0.002 0.000 1.163 248 Y CB 0.222 38.728 38.460 0.078 0.000 0.988 248 Y HN 0.105 nan 8.280 nan 0.000 0.518 249 D N 0.399 120.869 120.400 0.116 0.000 2.123 249 D HA -0.161 4.480 4.640 0.002 0.000 0.196 249 D C 1.849 178.120 176.300 -0.048 0.000 0.992 249 D CA 1.318 55.336 54.000 0.030 0.000 0.833 249 D CB -0.200 40.610 40.800 0.018 0.000 0.954 249 D HN 0.308 nan 8.370 nan 0.000 0.455 250 K N 0.453 120.806 120.400 -0.078 0.000 2.103 250 K HA -0.074 4.248 4.320 0.002 0.000 0.207 250 K C 2.082 178.597 176.600 -0.142 0.000 1.048 250 K CA 1.106 57.334 56.287 -0.098 0.000 0.930 250 K CB -0.046 32.395 32.500 -0.099 0.000 0.716 250 K HN 0.027 nan 8.250 nan 0.000 0.444 251 A N 1.679 124.354 122.820 -0.242 0.000 1.930 251 A HA -0.157 4.164 4.320 0.002 0.000 0.217 251 A C 1.837 179.053 177.584 -0.613 0.000 1.175 251 A CA 1.302 53.021 52.037 -0.530 0.000 0.627 251 A CB -0.165 18.284 19.000 -0.920 0.000 0.815 251 A HN 0.173 nan 8.150 nan 0.000 0.443 252 K N -0.545 119.611 120.400 -0.408 0.000 2.025 252 K HA -0.148 4.173 4.320 0.002 0.000 0.207 252 K C 2.052 178.634 176.600 -0.030 0.000 1.049 252 K CA 1.373 57.608 56.287 -0.087 0.000 0.933 252 K CB -0.191 32.338 32.500 0.048 0.000 0.714 252 K HN 0.629 nan 8.250 nan 0.000 0.438 253 E N 1.047 121.218 120.200 -0.049 0.000 2.130 253 E HA -0.194 4.157 4.350 0.002 0.000 0.196 253 E C 1.934 178.521 176.600 -0.021 0.000 0.998 253 E CA 0.952 57.336 56.400 -0.026 0.000 0.806 253 E CB 0.049 29.730 29.700 -0.033 0.000 0.738 253 E HN 0.217 nan 8.360 nan 0.000 0.459 254 L N -0.297 120.899 121.223 -0.045 0.000 2.270 254 L HA -0.048 4.294 4.340 0.002 0.000 0.210 254 L C 0.708 177.586 176.870 0.013 0.000 1.104 254 L CA 0.610 55.437 54.840 -0.023 0.000 0.804 254 L CB 0.487 42.522 42.059 -0.040 0.000 0.937 254 L HN 0.035 nan 8.230 nan 0.000 0.450 255 D N -1.385 119.037 120.400 0.037 0.000 2.968 255 D HA 0.106 4.747 4.640 0.002 0.000 0.301 255 D C -1.907 174.505 176.300 0.187 0.000 1.226 255 D CA -1.310 52.766 54.000 0.127 0.000 0.746 255 D CB 0.722 41.653 40.800 0.218 0.000 1.278 255 D HN -0.100 nan 8.370 nan 0.000 0.544 256 P HA -0.068 nan 4.420 nan 0.000 0.225 256 P C 1.214 178.557 177.300 0.072 0.000 1.156 256 P CA 0.898 64.054 63.100 0.094 0.000 0.787 256 P CB -0.081 31.648 31.700 0.049 0.000 0.802 257 T N -4.661 109.923 114.554 0.049 0.000 3.160 257 T HA 0.017 4.368 4.350 0.002 0.000 0.257 257 T C 0.851 175.541 174.700 -0.017 0.000 1.147 257 T CA -0.097 62.008 62.100 0.009 0.000 1.064 257 T CB -0.915 67.951 68.868 -0.004 0.000 0.949 257 T HN -0.109 nan 8.240 nan 0.000 0.526 258 N N 2.019 120.724 118.700 0.008 0.000 2.462 258 N HA 0.280 5.021 4.740 0.002 0.000 0.242 258 N C 0.931 176.295 175.510 -0.243 0.000 1.010 258 N CA -0.694 52.280 53.050 -0.127 0.000 0.939 258 N CB 1.162 39.561 38.487 -0.146 0.000 1.127 258 N HN 0.548 nan 8.380 nan 0.000 0.509 259 M N 1.081 120.548 119.600 -0.222 0.000 2.619 259 M HA 0.070 4.552 4.480 0.002 0.000 0.251 259 M C 0.941 177.083 176.300 -0.263 0.000 1.106 259 M CA 0.635 55.824 55.300 -0.185 0.000 1.086 259 M CB -0.297 32.218 32.600 -0.142 0.000 1.465 259 M HN 0.084 nan 8.290 nan 0.000 0.506 260 T N 1.262 115.558 114.554 -0.432 0.000 2.699 260 T HA -0.177 4.175 4.350 0.002 0.000 0.268 260 T C 1.367 175.811 174.700 -0.428 0.000 1.036 260 T CA 2.110 63.940 62.100 -0.451 0.000 1.147 260 T CB -0.640 67.887 68.868 -0.568 0.000 0.862 260 T HN 0.618 nan 8.240 nan 0.000 0.446 261 Y N 0.718 120.920 120.300 -0.163 0.000 2.181 261 Y HA -0.013 4.538 4.550 0.001 0.000 0.288 261 Y C 2.330 178.044 175.900 -0.310 0.000 1.146 261 Y CA 0.513 58.461 58.100 -0.253 0.000 1.164 261 Y CB -0.483 37.937 38.460 -0.068 0.000 0.982 261 Y HN 0.192 nan 8.280 nan 0.000 0.515 262 I N -1.117 119.417 120.570 -0.060 0.000 2.406 262 I HA -0.199 3.972 4.170 0.002 0.000 0.249 262 I C 2.104 178.153 176.117 -0.114 0.000 1.122 262 I CA 0.503 61.769 61.300 -0.058 0.000 1.431 262 I CB -0.395 37.588 38.000 -0.028 0.000 1.087 262 I HN 0.048 nan 8.210 nan 0.000 0.424 263 V N 1.520 121.341 119.914 -0.155 0.000 2.343 263 V HA -0.265 3.856 4.120 0.002 0.000 0.247 263 V C 2.137 178.100 176.094 -0.217 0.000 1.051 263 V CA 1.939 64.148 62.300 -0.152 0.000 1.036 263 V CB -0.785 30.961 31.823 -0.129 0.000 0.654 263 V HN 0.451 nan 8.190 nan 0.000 0.451 264 N N 0.059 118.545 118.700 -0.357 0.000 2.166 264 N HA -0.173 4.569 4.740 0.002 0.000 0.186 264 N C 1.879 177.132 175.510 -0.428 0.000 1.019 264 N CA 1.223 53.953 53.050 -0.533 0.000 0.856 264 N CB -0.349 37.585 38.487 -0.922 0.000 0.993 264 N HN 0.588 nan 8.380 nan 0.000 0.426 265 Q N 0.093 119.704 119.800 -0.315 0.000 2.167 265 Q HA 0.061 4.403 4.340 0.002 0.000 0.202 265 Q C 1.973 178.039 176.000 0.111 0.000 0.970 265 Q CA 1.251 57.066 55.803 0.020 0.000 0.855 265 Q CB -0.111 28.700 28.738 0.122 0.000 0.911 265 Q HN 0.404 nan 8.270 nan 0.000 0.438 266 A N 1.084 123.923 122.820 0.030 0.000 1.972 266 A HA -0.103 4.218 4.320 0.002 0.000 0.219 266 A C 2.269 179.914 177.584 0.101 0.000 1.169 266 A CA 1.488 53.573 52.037 0.081 0.000 0.635 266 A CB -0.606 18.400 19.000 0.010 0.000 0.810 266 A HN 0.391 nan 8.150 nan 0.000 0.446 267 A N -0.525 122.277 122.820 -0.031 0.000 1.930 267 A HA 0.057 4.378 4.320 0.002 0.000 0.217 267 A C 2.199 179.855 177.584 0.120 0.000 1.175 267 A CA 1.582 53.594 52.037 -0.043 0.000 0.627 267 A CB -0.842 17.957 19.000 -0.334 0.000 0.815 267 A HN 0.350 nan 8.150 nan 0.000 0.443 268 V N -1.391 118.552 119.914 0.049 0.000 2.255 268 V HA -0.321 3.800 4.120 0.002 0.000 0.247 268 V C 2.359 178.281 176.094 -0.286 0.000 1.051 268 V CA 2.193 64.471 62.300 -0.038 0.000 1.018 268 V CB -1.106 30.701 31.823 -0.027 0.000 0.641 268 V HN 0.677 nan 8.190 nan 0.000 0.445 269 Y N -1.190 119.061 120.300 -0.082 0.000 2.242 269 Y HA -0.199 4.353 4.550 0.003 0.000 0.291 269 Y C 2.235 178.059 175.900 -0.127 0.000 1.137 269 Y CA 1.982 60.004 58.100 -0.130 0.000 1.181 269 Y CB -0.445 37.964 38.460 -0.085 0.000 0.989 269 Y HN 0.226 nan 8.280 nan 0.000 0.527 270 F N 1.148 121.102 119.950 0.006 0.000 2.069 270 F HA -0.281 4.247 4.527 0.002 0.000 0.298 270 F C 2.254 178.021 175.800 -0.055 0.000 1.113 270 F CA 1.655 59.674 58.000 0.031 0.000 1.214 270 F CB -0.013 39.072 39.000 0.142 0.000 0.978 270 F HN -0.053 nan 8.300 nan 0.000 0.474 271 E N 0.671 121.063 120.200 0.321 0.000 2.150 271 E HA -0.184 4.168 4.350 0.002 0.000 0.193 271 E C 1.914 178.420 176.600 -0.156 0.000 0.985 271 E CA 1.181 57.677 56.400 0.159 0.000 0.814 271 E CB -0.375 29.395 29.700 0.117 0.000 0.752 271 E HN 0.523 nan 8.360 nan 0.000 0.466 272 K N -0.431 119.725 120.400 -0.408 0.000 2.555 272 K HA 0.023 4.344 4.320 0.002 0.000 0.193 272 K C 1.046 177.491 176.600 -0.259 0.000 1.032 272 K CA 0.548 56.636 56.287 -0.331 0.000 1.004 272 K CB 0.147 32.415 32.500 -0.386 0.000 0.804 272 K HN 0.228 nan 8.250 nan 0.000 0.496 273 G N 2.086 110.641 108.800 -0.408 0.000 2.157 273 G HA2 -0.231 3.730 3.960 0.002 0.000 0.248 273 G HA3 -0.231 3.730 3.960 0.002 0.000 0.248 273 G C -0.308 174.068 174.900 -0.873 0.000 0.979 273 G CA 0.154 44.829 45.100 -0.708 0.000 0.650 273 G HN 0.368 nan 8.290 nan 0.000 0.529 274 D N -0.061 119.999 120.400 -0.567 0.000 2.524 274 D HA 0.453 5.095 4.640 0.002 0.000 0.222 274 D C 1.257 177.359 176.300 -0.329 0.000 1.142 274 D CA -0.749 53.047 54.000 -0.339 0.000 0.973 274 D CB -0.339 40.442 40.800 -0.032 0.000 1.025 274 D HN 0.428 nan 8.370 nan 0.000 0.519 275 Y N 1.233 121.440 120.300 -0.154 0.000 2.314 275 Y HA -0.123 4.428 4.550 0.002 0.000 0.293 275 Y C 2.283 178.075 175.900 -0.181 0.000 1.129 275 Y CA 0.502 58.475 58.100 -0.212 0.000 1.201 275 Y CB -0.041 38.254 38.460 -0.275 0.000 0.999 275 Y HN 0.298 nan 8.280 nan 0.000 0.541 276 N N 0.731 119.412 118.700 -0.031 0.000 2.058 276 N HA -0.218 4.523 4.740 0.002 0.000 0.191 276 N C 1.834 177.274 175.510 -0.116 0.000 1.037 276 N CA 1.408 54.416 53.050 -0.069 0.000 0.848 276 N CB -0.076 38.375 38.487 -0.059 0.000 1.021 276 N HN -0.036 nan 8.380 nan 0.000 0.422 277 K N 0.569 120.870 120.400 -0.166 0.000 2.097 277 K HA -0.077 4.245 4.320 0.002 0.000 0.206 277 K C 2.178 178.637 176.600 -0.235 0.000 1.049 277 K CA 1.141 57.253 56.287 -0.291 0.000 0.933 277 K CB -1.161 31.008 32.500 -0.552 0.000 0.717 277 K HN 0.422 nan 8.250 nan 0.000 0.442 278 C N 0.829 120.068 119.300 -0.102 0.000 2.398 278 C HA -0.088 4.374 4.460 0.002 0.000 0.276 278 C C 2.442 177.405 174.990 -0.046 0.000 1.222 278 C CA 1.371 60.396 59.018 0.011 0.000 1.746 278 C CB -0.759 27.067 27.740 0.143 0.000 2.039 278 C HN 0.533 nan 8.230 nan 0.000 0.470 279 R N 0.387 120.828 120.500 -0.097 0.000 2.090 279 R HA -0.061 4.281 4.340 0.002 0.000 0.228 279 R C 2.276 178.510 176.300 -0.109 0.000 1.110 279 R CA 1.628 57.640 56.100 -0.146 0.000 0.973 279 R CB -0.420 29.739 30.300 -0.236 0.000 0.869 279 R HN 0.696 nan 8.270 nan 0.000 0.440 280 E N 0.919 121.055 120.200 -0.106 0.000 2.085 280 E HA -0.201 4.150 4.350 0.002 0.000 0.194 280 E C 2.040 178.590 176.600 -0.084 0.000 0.994 280 E CA 1.126 57.472 56.400 -0.090 0.000 0.801 280 E CB -0.145 29.490 29.700 -0.110 0.000 0.743 280 E HN 0.301 nan 8.360 nan 0.000 0.453 281 L N 0.318 121.483 121.223 -0.097 0.000 2.156 281 L HA -0.157 4.185 4.340 0.002 0.000 0.208 281 L C 2.568 179.400 176.870 -0.062 0.000 1.095 281 L CA 0.477 55.273 54.840 -0.072 0.000 0.770 281 L CB -0.246 41.779 42.059 -0.056 0.000 0.914 281 L HN 0.286 nan 8.230 nan 0.000 0.439 282 C N 0.047 119.306 119.300 -0.067 0.000 2.429 282 C HA -0.141 4.320 4.460 0.002 0.000 0.277 282 C C 2.640 177.577 174.990 -0.089 0.000 1.262 282 C CA 0.732 59.703 59.018 -0.077 0.000 1.733 282 C CB -0.660 27.035 27.740 -0.074 0.000 2.010 282 C HN 0.520 nan 8.230 nan 0.000 0.483 283 E N 0.571 120.732 120.200 -0.064 0.000 2.072 283 E HA -0.217 4.134 4.350 0.002 0.000 0.191 283 E C 2.176 178.748 176.600 -0.046 0.000 0.985 283 E CA 0.983 57.359 56.400 -0.040 0.000 0.801 283 E CB -0.148 29.552 29.700 -0.000 0.000 0.750 283 E HN 0.558 nan 8.360 nan 0.000 0.452 284 K N 0.662 121.034 120.400 -0.046 0.000 2.057 284 K HA -0.138 4.183 4.320 0.002 0.000 0.207 284 K C 2.081 178.650 176.600 -0.051 0.000 1.049 284 K CA 1.212 57.476 56.287 -0.040 0.000 0.931 284 K CB -0.096 32.382 32.500 -0.035 0.000 0.714 284 K HN 0.085 nan 8.250 nan 0.000 0.440 285 A N 0.689 123.469 122.820 -0.068 0.000 2.019 285 A HA -0.099 4.222 4.320 0.002 0.000 0.219 285 A C 1.968 179.490 177.584 -0.102 0.000 1.164 285 A CA 1.178 53.166 52.037 -0.082 0.000 0.644 285 A CB -0.449 18.495 19.000 -0.094 0.000 0.805 285 A HN 0.313 nan 8.150 nan 0.000 0.449 286 I N -0.728 119.771 120.570 -0.118 0.000 2.333 286 I HA -0.193 3.978 4.170 0.002 0.000 0.246 286 I C 2.404 178.471 176.117 -0.085 0.000 1.106 286 I CA 1.135 62.347 61.300 -0.147 0.000 1.411 286 I CB -0.436 37.429 38.000 -0.226 0.000 1.082 286 I HN 0.394 nan 8.210 nan 0.000 0.420 287 E N 0.564 120.731 120.200 -0.054 0.000 2.048 287 E HA -0.247 4.104 4.350 0.002 0.000 0.202 287 E C 2.291 178.870 176.600 -0.036 0.000 1.021 287 E CA 1.716 58.099 56.400 -0.030 0.000 0.825 287 E CB -0.307 29.382 29.700 -0.018 0.000 0.756 287 E HN 0.230 nan 8.360 nan 0.000 0.454 288 V N 0.767 120.656 119.914 -0.042 0.000 2.407 288 V HA -0.212 3.909 4.120 0.002 0.000 0.248 288 V C 2.246 178.306 176.094 -0.057 0.000 1.055 288 V CA 2.065 64.341 62.300 -0.041 0.000 1.049 288 V CB -0.803 30.999 31.823 -0.035 0.000 0.662 288 V HN 0.473 nan 8.190 nan 0.000 0.455 289 G N -0.540 108.213 108.800 -0.079 0.000 2.408 289 G HA2 -0.167 3.794 3.960 0.002 0.000 0.217 289 G HA3 -0.167 3.794 3.960 0.002 0.000 0.217 289 G C 1.710 176.547 174.900 -0.104 0.000 1.150 289 G CA 0.292 45.329 45.100 -0.105 0.000 0.776 289 G HN 0.354 nan 8.290 nan 0.000 0.542 290 R N 0.451 120.906 120.500 -0.076 0.000 2.061 290 R HA 0.005 4.347 4.340 0.002 0.000 0.230 290 R C 2.262 178.535 176.300 -0.045 0.000 1.140 290 R CA 1.020 57.088 56.100 -0.054 0.000 0.940 290 R CB -1.049 29.240 30.300 -0.017 0.000 0.839 290 R HN 0.430 nan 8.270 nan 0.000 0.429 291 E N 0.725 120.905 120.200 -0.033 0.000 2.273 291 E HA -0.155 4.196 4.350 0.002 0.000 0.198 291 E C 0.461 177.043 176.600 -0.030 0.000 1.002 291 E CA 0.886 57.272 56.400 -0.024 0.000 0.828 291 E CB 0.094 29.784 29.700 -0.017 0.000 0.747 291 E HN 0.269 nan 8.360 nan 0.000 0.491 292 N N 0.199 118.872 118.700 -0.046 0.000 2.235 292 N HA 0.010 4.751 4.740 0.002 0.000 0.231 292 N C -0.187 175.280 175.510 -0.073 0.000 1.177 292 N CA -0.069 52.951 53.050 -0.049 0.000 0.874 292 N CB 0.560 39.020 38.487 -0.046 0.000 1.097 292 N HN 0.098 nan 8.380 nan 0.000 0.518 293 R N 1.696 122.143 120.500 -0.088 0.000 3.484 293 R HA -0.218 4.124 4.340 0.002 0.000 0.260 293 R C -0.081 176.097 176.300 -0.204 0.000 1.053 293 R CA 0.477 56.494 56.100 -0.139 0.000 0.703 293 R CB -1.470 28.769 30.300 -0.102 0.000 1.089 293 R HN 0.468 nan 8.270 nan 0.000 0.459 294 E N 0.642 120.728 120.200 -0.189 0.000 2.428 294 E HA -0.060 4.292 4.350 0.002 0.000 0.257 294 E C -0.137 176.277 176.600 -0.310 0.000 1.197 294 E CA -0.001 56.278 56.400 -0.202 0.000 0.974 294 E CB 0.437 30.040 29.700 -0.162 0.000 0.976 294 E HN 0.247 nan 8.360 nan 0.000 0.463 295 D N 0.454 120.707 120.400 -0.245 0.000 2.525 295 D HA -0.130 4.512 4.640 0.002 0.000 0.235 295 D C 0.175 176.315 176.300 -0.267 0.000 1.137 295 D CA 0.632 54.486 54.000 -0.244 0.000 0.868 295 D CB 0.321 41.030 40.800 -0.151 0.000 1.180 295 D HN 0.406 nan 8.370 nan 0.000 0.465 296 Y N 2.488 122.760 120.300 -0.047 0.000 2.274 296 Y HA -0.113 4.438 4.550 0.002 0.000 0.290 296 Y C 2.578 178.388 175.900 -0.150 0.000 1.145 296 Y CA 1.129 59.218 58.100 -0.019 0.000 1.203 296 Y CB -0.341 38.179 38.460 0.100 0.000 0.984 296 Y HN 0.449 nan 8.280 nan 0.000 0.533 297 R N -0.235 120.104 120.500 -0.268 0.000 2.094 297 R HA -0.222 4.119 4.340 0.002 0.000 0.239 297 R C 2.086 177.970 176.300 -0.693 0.000 1.137 297 R CA 2.013 57.595 56.100 -0.863 0.000 0.943 297 R CB -0.252 29.493 30.300 -0.925 0.000 0.850 297 R HN 0.201 nan 8.270 nan 0.000 0.433 298 M N 0.102 119.481 119.600 -0.367 0.000 2.254 298 M HA -0.097 4.384 4.480 0.002 0.000 0.265 298 M C 2.107 178.328 176.300 -0.132 0.000 1.066 298 M CA 0.984 56.172 55.300 -0.186 0.000 1.123 298 M CB -0.413 32.108 32.600 -0.132 0.000 1.388 298 M HN 0.219 nan 8.290 nan 0.000 0.425 299 I N 0.163 120.652 120.570 -0.135 0.000 2.226 299 I HA -0.196 3.975 4.170 0.002 0.000 0.245 299 I C 2.495 178.582 176.117 -0.049 0.000 1.100 299 I CA 1.369 62.601 61.300 -0.114 0.000 1.374 299 I CB -1.517 36.459 38.000 -0.041 0.000 1.057 299 I HN 0.145 nan 8.210 nan 0.000 0.413 300 A N -0.198 122.627 122.820 0.008 0.000 1.969 300 A HA -0.205 4.116 4.320 0.002 0.000 0.218 300 A C 2.142 179.819 177.584 0.155 0.000 1.169 300 A CA 1.129 53.244 52.037 0.129 0.000 0.635 300 A CB -0.747 18.288 19.000 0.058 0.000 0.810 300 A HN 0.336 nan 8.150 nan 0.000 0.445 301 Y N -0.059 120.264 120.300 0.037 0.000 2.242 301 Y HA -0.033 4.519 4.550 0.002 0.000 0.291 301 Y C 2.920 178.827 175.900 0.011 0.000 1.137 301 Y CA 0.117 58.224 58.100 0.011 0.000 1.181 301 Y CB -1.172 37.253 38.460 -0.058 0.000 0.989 301 Y HN 0.330 nan 8.280 nan 0.000 0.527 302 A N -0.429 122.456 122.820 0.107 0.000 1.873 302 A HA -0.266 4.055 4.320 0.002 0.000 0.218 302 A C 2.107 179.727 177.584 0.060 0.000 1.193 302 A CA 1.882 53.914 52.037 -0.009 0.000 0.629 302 A CB -1.499 17.405 19.000 -0.161 0.000 0.826 302 A HN 0.543 nan 8.150 nan 0.000 0.447 303 Y N -0.384 120.012 120.300 0.158 0.000 2.207 303 Y HA -0.179 4.372 4.550 0.002 0.000 0.287 303 Y C 2.925 178.980 175.900 0.260 0.000 1.156 303 Y CA 0.786 59.030 58.100 0.241 0.000 1.182 303 Y CB -0.179 38.417 38.460 0.226 0.000 0.979 303 Y HN 0.389 nan 8.280 nan 0.000 0.521 304 A N 0.150 123.223 122.820 0.421 0.000 1.930 304 A HA -0.207 4.114 4.320 0.002 0.000 0.217 304 A C 2.069 179.833 177.584 0.299 0.000 1.175 304 A CA 1.666 53.959 52.037 0.425 0.000 0.627 304 A CB -0.601 18.627 19.000 0.380 0.000 0.815 304 A HN 0.410 nan 8.150 nan 0.000 0.443 305 R N 0.236 120.841 120.500 0.174 0.000 2.081 305 R HA -0.047 4.294 4.340 0.002 0.000 0.235 305 R C 1.778 178.122 176.300 0.073 0.000 1.131 305 R CA 1.810 57.959 56.100 0.081 0.000 0.960 305 R CB -0.621 29.691 30.300 0.021 0.000 0.856 305 R HN 0.517 nan 8.270 nan 0.000 0.436 306 I N 0.195 120.771 120.570 0.009 0.000 2.163 306 I HA -0.214 3.957 4.170 0.002 0.000 0.243 306 I C 2.380 178.349 176.117 -0.247 0.000 1.085 306 I CA 1.639 62.802 61.300 -0.228 0.000 1.347 306 I CB -0.792 36.979 38.000 -0.382 0.000 1.044 306 I HN 0.501 nan 8.210 nan 0.000 0.408 307 G N 0.892 109.678 108.800 -0.024 0.000 2.446 307 G HA2 -0.267 3.694 3.960 0.002 0.000 0.217 307 G HA3 -0.267 3.694 3.960 0.002 0.000 0.217 307 G C 1.413 176.318 174.900 0.008 0.000 1.168 307 G CA 0.858 45.864 45.100 -0.158 0.000 0.771 307 G HN 0.309 nan 8.290 nan 0.000 0.551 308 N N 1.005 119.837 118.700 0.220 0.000 2.223 308 N HA -0.123 4.618 4.740 0.002 0.000 0.185 308 N C 2.635 178.393 175.510 0.412 0.000 1.016 308 N CA 1.529 54.790 53.050 0.352 0.000 0.863 308 N CB -0.365 38.250 38.487 0.214 0.000 0.983 308 N HN 0.469 nan 8.380 nan 0.000 0.429 309 S N -0.313 115.519 115.700 0.220 0.000 2.383 309 S HA -0.112 4.359 4.470 0.002 0.000 0.227 309 S C 2.032 176.432 174.600 -0.333 0.000 1.026 309 S CA 0.631 58.768 58.200 -0.105 0.000 0.981 309 S CB -0.807 62.291 63.200 -0.170 0.000 0.818 309 S HN 0.413 nan 8.310 nan 0.000 0.472 310 Y N 0.163 120.400 120.300 -0.105 0.000 2.200 310 Y HA 0.021 4.572 4.550 0.002 0.000 0.290 310 Y C 2.263 178.070 175.900 -0.153 0.000 1.137 310 Y CA 1.082 59.089 58.100 -0.154 0.000 1.163 310 Y CB -0.435 37.957 38.460 -0.113 0.000 0.988 310 Y HN 0.343 nan 8.280 nan 0.000 0.518 311 F N 1.257 121.227 119.950 0.034 0.000 2.161 311 F HA -0.263 4.265 4.527 0.002 0.000 0.300 311 F C 2.307 178.079 175.800 -0.046 0.000 1.089 311 F CA 1.630 59.676 58.000 0.077 0.000 1.282 311 F CB -0.030 39.153 39.000 0.306 0.000 1.010 311 F HN -0.152 nan 8.300 nan 0.000 0.485 312 K N 0.984 121.468 120.400 0.141 0.000 2.097 312 K HA -0.141 4.181 4.320 0.002 0.000 0.205 312 K C 1.691 178.108 176.600 -0.306 0.000 1.050 312 K CA 1.803 58.042 56.287 -0.080 0.000 0.938 312 K CB -0.399 31.819 32.500 -0.470 0.000 0.718 312 K HN 0.396 nan 8.250 nan 0.000 0.442 313 E N 0.514 120.467 120.200 -0.411 0.000 2.511 313 E HA -0.051 4.300 4.350 0.002 0.000 0.196 313 E C -0.537 175.876 176.600 -0.312 0.000 1.066 313 E CA 0.297 56.511 56.400 -0.309 0.000 0.871 313 E CB 0.145 29.706 29.700 -0.233 0.000 0.863 313 E HN 0.319 nan 8.360 nan 0.000 0.520 314 E N 0.097 119.990 120.200 -0.511 0.000 2.868 314 E HA -0.218 4.134 4.350 0.002 0.000 0.278 314 E C -0.590 175.435 176.600 -0.959 0.000 1.009 314 E CA 0.424 56.207 56.400 -1.027 0.000 0.856 314 E CB -1.312 28.066 29.700 -0.537 0.000 1.428 314 E HN 0.182 nan 8.360 nan 0.000 0.423 315 K N 0.567 120.622 120.400 -0.575 0.000 2.307 315 K HA 0.167 4.489 4.320 0.002 0.000 0.240 315 K C 0.498 176.916 176.600 -0.303 0.000 1.214 315 K CA -0.143 55.938 56.287 -0.344 0.000 1.149 315 K CB -0.023 32.376 32.500 -0.168 0.000 1.668 315 K HN 0.220 nan 8.250 nan 0.000 0.314 316 Y N 1.073 121.337 120.300 -0.060 0.000 2.145 316 Y HA -0.264 4.288 4.550 0.003 0.000 0.286 316 Y C 1.989 177.898 175.900 0.015 0.000 1.145 316 Y CA 1.046 59.134 58.100 -0.020 0.000 1.148 316 Y CB -0.014 38.416 38.460 -0.049 0.000 0.981 316 Y HN 0.276 nan 8.280 nan 0.000 0.507 317 K N 0.258 120.724 120.400 0.110 0.000 2.034 317 K HA -0.240 4.082 4.320 0.002 0.000 0.214 317 K C 1.542 178.152 176.600 0.017 0.000 1.051 317 K CA 1.991 58.306 56.287 0.047 0.000 0.931 317 K CB -0.399 32.091 32.500 -0.017 0.000 0.715 317 K HN 0.421 nan 8.250 nan 0.000 0.446 318 D N 0.418 120.753 120.400 -0.109 0.000 2.144 318 D HA -0.133 4.509 4.640 0.002 0.000 0.199 318 D C 1.909 178.228 176.300 0.031 0.000 0.984 318 D CA 1.210 55.075 54.000 -0.225 0.000 0.834 318 D CB -0.081 40.138 40.800 -0.968 0.000 0.955 318 D HN 0.240 nan 8.370 nan 0.000 0.465 319 A N 1.258 124.114 122.820 0.059 0.000 1.877 319 A HA -0.146 4.176 4.320 0.002 0.000 0.216 319 A C 2.383 179.847 177.584 -0.200 0.000 1.186 319 A CA 0.886 52.926 52.037 0.005 0.000 0.620 319 A CB -0.765 18.347 19.000 0.187 0.000 0.822 319 A HN 0.134 nan 8.150 nan 0.000 0.443 320 I N -1.304 119.340 120.570 0.124 0.000 2.127 320 I HA -0.324 3.847 4.170 0.002 0.000 0.241 320 I C 2.539 178.761 176.117 0.175 0.000 1.075 320 I CA 1.956 63.404 61.300 0.247 0.000 1.334 320 I CB -0.594 37.550 38.000 0.241 0.000 1.040 320 I HN 0.547 nan 8.210 nan 0.000 0.405 321 H N 0.861 119.944 119.070 0.023 0.000 2.321 321 H HA -0.260 4.297 4.556 0.002 0.000 0.295 321 H C 1.939 177.170 175.328 -0.161 0.000 1.102 321 H CA 2.133 58.129 56.048 -0.085 0.000 1.266 321 H CB -0.453 29.228 29.762 -0.135 0.000 1.363 321 H HN 0.258 nan 8.280 nan 0.000 0.492 322 F N -1.140 118.728 119.950 -0.136 0.000 2.259 322 F HA -0.103 4.425 4.527 0.001 0.000 0.298 322 F C 1.933 177.703 175.800 -0.049 0.000 1.088 322 F CA 0.584 58.491 58.000 -0.156 0.000 1.358 322 F CB -0.421 38.596 39.000 0.028 0.000 1.040 322 F HN 0.192 nan 8.300 nan 0.000 0.505 323 Y N 0.294 120.722 120.300 0.213 0.000 2.207 323 Y HA -0.239 4.312 4.550 0.003 0.000 0.287 323 Y C 2.260 178.177 175.900 0.028 0.000 1.156 323 Y CA 0.798 58.981 58.100 0.138 0.000 1.182 323 Y CB -1.368 37.181 38.460 0.148 0.000 0.979 323 Y HN 0.064 nan 8.280 nan 0.000 0.521 324 N N 0.314 119.069 118.700 0.091 0.000 2.142 324 N HA -0.130 4.611 4.740 0.002 0.000 0.186 324 N C 1.672 177.091 175.510 -0.152 0.000 1.023 324 N CA 1.223 54.259 53.050 -0.024 0.000 0.852 324 N CB -0.271 38.189 38.487 -0.045 0.000 0.998 324 N HN 0.399 nan 8.380 nan 0.000 0.424 325 K N 0.321 120.508 120.400 -0.355 0.000 2.097 325 K HA -0.021 4.301 4.320 0.002 0.000 0.205 325 K C 2.168 178.558 176.600 -0.350 0.000 1.050 325 K CA 0.906 56.836 56.287 -0.595 0.000 0.938 325 K CB -0.179 31.567 32.500 -1.256 0.000 0.718 325 K HN 0.025 nan 8.250 nan 0.000 0.442 326 S N 1.317 116.972 115.700 -0.074 0.000 2.348 326 S HA -0.088 4.383 4.470 0.002 0.000 0.221 326 S C 1.918 176.591 174.600 0.121 0.000 1.033 326 S CA 1.015 59.325 58.200 0.185 0.000 1.010 326 S CB -0.200 63.182 63.200 0.303 0.000 0.891 326 S HN 0.200 nan 8.310 nan 0.000 0.442 327 L N 0.900 122.169 121.223 0.076 0.000 2.201 327 L HA 0.011 4.352 4.340 0.002 0.000 0.212 327 L C 2.767 179.637 176.870 0.000 0.000 1.105 327 L CA 0.977 55.845 54.840 0.047 0.000 0.775 327 L CB -0.501 41.581 42.059 0.040 0.000 0.913 327 L HN 0.420 nan 8.230 nan 0.000 0.440 328 A N -0.505 122.297 122.820 -0.029 0.000 1.970 328 A HA -0.145 4.176 4.320 0.002 0.000 0.216 328 A C 2.175 179.737 177.584 -0.038 0.000 1.170 328 A CA 1.134 53.137 52.037 -0.056 0.000 0.645 328 A CB -0.179 18.764 19.000 -0.094 0.000 0.816 328 A HN 0.294 nan 8.150 nan 0.000 0.447 329 E N -0.349 119.868 120.200 0.027 0.000 2.015 329 E HA -0.110 4.241 4.350 0.002 0.000 0.191 329 E C 0.478 177.141 176.600 0.106 0.000 0.991 329 E CA 1.243 57.713 56.400 0.117 0.000 0.802 329 E CB -0.044 29.827 29.700 0.285 0.000 0.759 329 E HN 0.546 nan 8.360 nan 0.000 0.447 330 H N -0.086 118.988 119.070 0.007 0.000 3.221 330 H HA 0.207 4.765 4.556 0.002 0.000 0.324 330 H C -1.102 174.207 175.328 -0.031 0.000 1.212 330 H CA -0.539 55.490 56.048 -0.031 0.000 1.624 330 H CB 0.116 29.858 29.762 -0.033 0.000 1.899 330 H HN 0.036 nan 8.280 nan 0.000 0.538 331 R N 3.084 123.545 120.500 -0.065 0.000 2.522 331 R HA 0.106 4.447 4.340 0.002 0.000 0.284 331 R C -0.674 175.659 176.300 0.055 0.000 1.032 331 R CA 0.709 56.804 56.100 -0.009 0.000 1.049 331 R CB 0.335 30.597 30.300 -0.064 0.000 0.956 331 R HN 0.709 nan 8.270 nan 0.000 0.422 332 T N 1.853 116.469 114.554 0.104 0.000 2.909 332 T HA 0.371 4.722 4.350 0.002 0.000 0.299 332 T C -1.975 172.767 174.700 0.070 0.000 1.073 332 T CA -1.636 60.540 62.100 0.127 0.000 0.999 332 T CB 2.204 71.197 68.868 0.207 0.000 1.098 332 T HN 0.398 nan 8.240 nan 0.000 0.477 333 P HA -0.020 nan 4.420 nan 0.000 0.219 333 P C 1.182 178.484 177.300 0.004 0.000 1.150 333 P CA 0.928 64.040 63.100 0.021 0.000 0.814 333 P CB 0.248 31.960 31.700 0.019 0.000 0.787 334 K N -0.197 120.214 120.400 0.018 0.000 2.026 334 K HA -0.065 4.256 4.320 0.002 0.000 0.208 334 K C 2.104 178.664 176.600 -0.066 0.000 1.048 334 K CA 1.301 57.576 56.287 -0.020 0.000 0.929 334 K CB -0.664 31.831 32.500 -0.008 0.000 0.713 334 K HN -0.019 nan 8.250 nan 0.000 0.439 335 V N 1.412 121.309 119.914 -0.030 0.000 2.548 335 V HA -0.182 3.939 4.120 0.002 0.000 0.249 335 V C 2.092 178.093 176.094 -0.156 0.000 1.055 335 V CA 1.094 63.331 62.300 -0.105 0.000 1.065 335 V CB -0.292 31.555 31.823 0.040 0.000 0.681 335 V HN 0.249 nan 8.190 nan 0.000 0.462 336 L N 0.219 121.404 121.223 -0.062 0.000 2.056 336 L HA -0.128 4.213 4.340 0.002 0.000 0.207 336 L C 2.358 179.183 176.870 -0.075 0.000 1.078 336 L CA 1.956 56.768 54.840 -0.047 0.000 0.749 336 L CB -0.619 41.432 42.059 -0.013 0.000 0.901 336 L HN 0.186 nan 8.230 nan 0.000 0.433 337 K N -0.522 119.828 120.400 -0.083 0.000 2.057 337 K HA -0.224 4.097 4.320 0.002 0.000 0.207 337 K C 2.178 178.703 176.600 -0.126 0.000 1.049 337 K CA 1.501 57.740 56.287 -0.079 0.000 0.931 337 K CB -0.173 32.290 32.500 -0.063 0.000 0.714 337 K HN 0.082 nan 8.250 nan 0.000 0.440 338 K N 1.283 121.542 120.400 -0.235 0.000 2.063 338 K HA -0.158 4.163 4.320 0.002 0.000 0.208 338 K C 2.072 178.474 176.600 -0.331 0.000 1.048 338 K CA 1.427 57.492 56.287 -0.369 0.000 0.928 338 K CB -0.783 31.342 32.500 -0.625 0.000 0.713 338 K HN 0.200 nan 8.250 nan 0.000 0.442 339 C N 0.785 119.870 119.300 -0.358 0.000 2.432 339 C HA -0.074 4.387 4.460 0.002 0.000 0.277 339 C C 2.491 177.536 174.990 0.091 0.000 1.249 339 C CA 1.176 60.172 59.018 -0.036 0.000 1.725 339 C CB -0.841 26.929 27.740 0.050 0.000 2.028 339 C HN 0.607 nan 8.230 nan 0.000 0.477 340 Q N -0.140 119.674 119.800 0.022 0.000 2.096 340 Q HA -0.288 4.054 4.340 0.002 0.000 0.204 340 Q C 2.329 178.364 176.000 0.060 0.000 0.982 340 Q CA 2.235 58.061 55.803 0.039 0.000 0.850 340 Q CB -0.354 28.391 28.738 0.012 0.000 0.901 340 Q HN 0.774 nan 8.270 nan 0.000 0.422 341 Q N -0.068 119.767 119.800 0.059 0.000 2.096 341 Q HA -0.209 4.133 4.340 0.002 0.000 0.204 341 Q C 1.943 178.051 176.000 0.181 0.000 0.982 341 Q CA 1.459 57.325 55.803 0.104 0.000 0.850 341 Q CB -0.139 28.661 28.738 0.104 0.000 0.901 341 Q HN 0.416 nan 8.270 nan 0.000 0.422 342 A N 0.631 123.630 122.820 0.298 0.000 1.930 342 A HA -0.183 4.138 4.320 0.002 0.000 0.217 342 A C 1.759 179.420 177.584 0.129 0.000 1.175 342 A CA 1.383 53.647 52.037 0.378 0.000 0.627 342 A CB -0.414 19.001 19.000 0.692 0.000 0.815 342 A HN 0.511 nan 8.150 nan 0.000 0.443 343 E N -0.298 119.980 120.200 0.131 0.000 2.077 343 E HA -0.235 4.117 4.350 0.002 0.000 0.193 343 E C 2.083 178.689 176.600 0.011 0.000 0.989 343 E CA 1.497 57.942 56.400 0.074 0.000 0.800 343 E CB -0.141 29.602 29.700 0.072 0.000 0.746 343 E HN 0.703 nan 8.360 nan 0.000 0.452 344 K N 0.820 121.221 120.400 0.002 0.000 2.002 344 K HA -0.166 4.155 4.320 0.002 0.000 0.209 344 K C 2.051 178.596 176.600 -0.091 0.000 1.048 344 K CA 1.290 57.560 56.287 -0.027 0.000 0.930 344 K CB -0.007 32.488 32.500 -0.008 0.000 0.714 344 K HN 0.005 nan 8.250 nan 0.000 0.438 345 I N 1.732 122.199 120.570 -0.172 0.000 2.361 345 I HA -0.203 3.968 4.170 0.002 0.000 0.251 345 I C 2.342 178.212 176.117 -0.411 0.000 1.133 345 I CA 0.755 61.839 61.300 -0.361 0.000 1.413 345 I CB -1.119 36.470 38.000 -0.684 0.000 1.073 345 I HN 0.325 nan 8.210 nan 0.000 0.424 346 L N 1.315 122.355 121.223 -0.306 0.000 2.093 346 L HA -0.126 4.216 4.340 0.002 0.000 0.208 346 L C 2.330 179.166 176.870 -0.058 0.000 1.085 346 L CA 1.803 56.562 54.840 -0.136 0.000 0.755 346 L CB -0.714 41.355 42.059 0.018 0.000 0.904 346 L HN 0.043 nan 8.230 nan 0.000 0.435 347 K N -0.444 119.923 120.400 -0.055 0.000 2.211 347 K HA -0.224 4.098 4.320 0.002 0.000 0.204 347 K C 1.851 178.431 176.600 -0.033 0.000 1.047 347 K CA 1.625 57.894 56.287 -0.029 0.000 0.935 347 K CB -0.053 32.433 32.500 -0.024 0.000 0.728 347 K HN 0.435 nan 8.250 nan 0.000 0.452 348 E N 0.178 120.343 120.200 -0.059 0.000 2.479 348 E HA -0.035 4.317 4.350 0.002 0.000 0.193 348 E C -0.105 176.477 176.600 -0.031 0.000 1.049 348 E CA -0.076 56.295 56.400 -0.048 0.000 0.870 348 E CB 0.424 30.083 29.700 -0.067 0.000 0.944 348 E HN 0.124 nan 8.360 nan 0.000 0.492 349 Q N 0.000 119.786 119.800 -0.023 0.000 2.315 349 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 349 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 349 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 349 Q HN 0.000 nan 8.270 nan 0.000 0.481