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 1gn1_1_F DATA FIRST_RESID 213 DATA SEQUENCE CVLRGVMINK DVTHPRMRRY IKNPRIVLLD SSLEYKKXXX XXXXXXXXXX DATA SEQUENCE DFTRILQMEE EYIHQLCEDI IQLKPDVVIT EKGISDLAQH YLMRANVTAI DATA SEQUENCE RRVRKTDNNR IARACGARIV SRPEELREDD VGTGAGLLEI KKIGDEYFTF DATA SEQUENCE ITDcKDPKAc TILLR 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 213 C HA 0.000 nan 4.460 nan 0.000 0.325 213 C C 0.000 174.985 174.990 -0.009 0.000 1.270 213 C CA 0.000 59.013 59.018 -0.008 0.000 1.963 213 C CB 0.000 27.734 27.740 -0.009 0.000 2.134 214 V N 1.158 121.068 119.914 -0.006 0.000 3.406 214 V HA 0.914 5.034 4.120 -0.000 0.000 0.305 214 V C -0.617 175.474 176.094 -0.006 0.000 1.136 214 V CA -0.726 61.570 62.300 -0.005 0.000 1.011 214 V CB 1.945 33.767 31.823 -0.002 0.000 1.221 214 V HN 0.642 nan 8.190 nan 0.000 0.454 215 L N 1.004 122.227 121.223 -0.001 0.000 2.661 215 L HA 0.614 4.954 4.340 -0.000 0.000 0.263 215 L C -0.647 176.233 176.870 0.017 0.000 0.956 215 L CA -0.246 54.596 54.840 0.003 0.000 0.918 215 L CB 1.555 43.611 42.059 -0.005 0.000 1.280 215 L HN 0.827 nan 8.230 nan 0.000 0.416 216 R N 3.698 124.209 120.500 0.018 0.000 2.445 216 R HA 0.941 5.281 4.340 -0.000 0.000 0.308 216 R C -0.034 176.286 176.300 0.034 0.000 0.961 216 R CA -0.351 55.763 56.100 0.022 0.000 0.862 216 R CB 1.907 32.215 30.300 0.013 0.000 1.144 216 R HN 0.829 nan 8.270 nan 0.000 0.447 217 G N 0.774 109.598 108.800 0.041 0.000 2.435 217 G HA2 0.320 4.280 3.960 -0.000 0.000 0.228 217 G HA3 0.320 4.280 3.960 -0.000 0.000 0.228 217 G C -1.724 173.197 174.900 0.035 0.000 1.198 217 G CA -0.457 44.670 45.100 0.046 0.000 0.948 217 G HN 0.340 nan 8.290 nan 0.000 0.487 218 V N 0.902 120.837 119.914 0.034 0.000 2.789 218 V HA 0.768 4.888 4.120 -0.000 0.000 0.311 218 V C -0.474 175.581 176.094 -0.066 0.000 1.073 218 V CA -0.476 61.818 62.300 -0.010 0.000 0.921 218 V CB 1.861 33.677 31.823 -0.013 0.000 1.009 218 V HN 0.865 nan 8.190 nan 0.000 0.426 219 M N 6.851 126.360 119.600 -0.153 0.000 2.142 219 M HA 0.697 5.177 4.480 -0.000 0.000 0.299 219 M C -1.528 174.634 176.300 -0.229 0.000 0.960 219 M CA -0.552 54.518 55.300 -0.382 0.000 0.920 219 M CB 1.351 33.609 32.600 -0.570 0.000 1.541 219 M HN 0.797 nan 8.290 nan 0.000 0.429 220 I N 1.437 121.913 120.570 -0.156 0.000 2.569 220 I HA 0.450 4.620 4.170 -0.000 0.000 0.296 220 I C -0.604 175.589 176.117 0.127 0.000 1.028 220 I CA -0.720 60.575 61.300 -0.009 0.000 1.082 220 I CB 2.038 40.032 38.000 -0.010 0.000 1.264 220 I HN 0.793 nan 8.210 nan 0.000 0.429 221 N N 5.902 124.712 118.700 0.183 0.000 2.892 221 N HA 0.116 4.856 4.740 -0.000 0.000 0.300 221 N C -0.917 174.577 175.510 -0.028 0.000 1.211 221 N CA 0.044 53.153 53.050 0.098 0.000 1.158 221 N CB 0.294 38.835 38.487 0.090 0.000 1.455 221 N HN 0.499 nan 8.380 nan 0.000 0.524 222 K N 1.074 121.467 120.400 -0.012 0.000 2.533 222 K HA 0.264 4.584 4.320 -0.000 0.000 0.272 222 K C -1.616 174.996 176.600 0.019 0.000 0.985 222 K CA -0.698 55.583 56.287 -0.010 0.000 0.876 222 K CB 2.037 34.538 32.500 0.002 0.000 1.452 222 K HN 0.305 nan 8.250 nan 0.000 0.439 223 D N -0.003 120.395 120.400 -0.003 0.000 2.552 223 D HA 0.336 4.976 4.640 -0.000 0.000 0.239 223 D C -0.700 175.581 176.300 -0.032 0.000 1.139 223 D CA -0.569 53.422 54.000 -0.016 0.000 0.914 223 D CB 1.718 42.431 40.800 -0.144 0.000 1.461 223 D HN 0.255 nan 8.370 nan 0.000 0.462 224 V N 0.019 119.917 119.914 -0.027 0.000 3.178 224 V HA 0.221 4.341 4.120 -0.000 0.000 0.306 224 V C 1.550 177.633 176.094 -0.019 0.000 1.107 224 V CA 0.737 63.034 62.300 -0.005 0.000 1.195 224 V CB 0.172 32.006 31.823 0.017 0.000 0.993 224 V HN 0.803 nan 8.190 nan 0.000 0.493 225 T N -1.350 113.211 114.554 0.013 0.000 2.851 225 T HA -0.068 4.282 4.350 -0.000 0.000 0.262 225 T C 0.834 175.547 174.700 0.020 0.000 1.043 225 T CA 1.312 63.417 62.100 0.007 0.000 1.140 225 T CB -0.368 68.516 68.868 0.026 0.000 0.872 225 T HN 0.935 nan 8.240 nan 0.000 0.446 226 H N 1.973 121.024 119.070 -0.031 0.000 2.505 226 H HA 0.378 4.934 4.556 -0.000 0.000 0.338 226 H C -2.299 173.010 175.328 -0.031 0.000 1.057 226 H CA -2.646 53.386 56.048 -0.027 0.000 1.202 226 H CB 2.315 32.072 29.762 -0.009 0.000 1.466 226 H HN -0.101 nan 8.280 nan 0.000 0.499 227 P HA -0.131 nan 4.420 nan 0.000 0.217 227 P C 1.192 178.601 177.300 0.182 0.000 1.148 227 P CA 1.357 64.547 63.100 0.150 0.000 0.828 227 P CB 0.324 32.059 31.700 0.057 0.000 0.783 228 R N -1.500 119.165 120.500 0.274 0.000 2.189 228 R HA 0.088 4.428 4.340 -0.000 0.000 0.218 228 R C 1.076 177.370 176.300 -0.010 0.000 1.074 228 R CA 0.352 56.474 56.100 0.038 0.000 0.991 228 R CB -0.589 29.639 30.300 -0.120 0.000 0.883 228 R HN 0.315 nan 8.270 nan 0.000 0.457 229 M N 1.203 120.802 119.600 -0.002 0.000 2.252 229 M HA 0.012 4.492 4.480 -0.000 0.000 0.329 229 M C 0.373 176.695 176.300 0.036 0.000 1.101 229 M CA 0.509 55.812 55.300 0.003 0.000 1.117 229 M CB 0.332 32.948 32.600 0.026 0.000 1.563 229 M HN -0.075 nan 8.290 nan 0.000 0.445 230 R N 1.517 122.040 120.500 0.039 0.000 2.570 230 R HA 0.015 4.355 4.340 -0.000 0.000 0.277 230 R C 0.782 177.135 176.300 0.087 0.000 1.039 230 R CA 0.229 56.370 56.100 0.069 0.000 1.065 230 R CB 0.563 30.905 30.300 0.070 0.000 0.964 230 R HN 0.590 nan 8.270 nan 0.000 0.428 231 R N 1.934 122.509 120.500 0.125 0.000 2.365 231 R HA 0.037 4.377 4.340 -0.000 0.000 0.223 231 R C -0.422 175.998 176.300 0.199 0.000 0.899 231 R CA 0.264 56.454 56.100 0.150 0.000 1.059 231 R CB 0.500 30.900 30.300 0.167 0.000 1.086 231 R HN 0.490 nan 8.270 nan 0.000 0.522 232 Y N 0.521 120.858 120.300 0.061 0.000 2.354 232 Y HA 0.492 5.042 4.550 -0.000 0.000 0.330 232 Y C -1.182 174.743 175.900 0.042 0.000 1.011 232 Y CA -0.999 57.134 58.100 0.055 0.000 1.099 232 Y CB 1.198 39.685 38.460 0.046 0.000 1.179 232 Y HN -0.160 nan 8.280 nan 0.000 0.442 233 I N 5.880 126.341 120.570 -0.182 0.000 2.571 233 I HA 0.429 4.599 4.170 -0.000 0.000 0.286 233 I C -0.628 175.392 176.117 -0.162 0.000 1.134 233 I CA -0.876 60.386 61.300 -0.063 0.000 1.052 233 I CB 1.587 39.574 38.000 -0.021 0.000 1.237 233 I HN 0.644 nan 8.210 nan 0.000 0.435 234 K N 3.867 124.238 120.400 -0.048 0.000 2.174 234 K HA 0.373 4.693 4.320 -0.000 0.000 0.275 234 K C 0.602 177.190 176.600 -0.021 0.000 1.015 234 K CA -0.418 55.842 56.287 -0.045 0.000 0.933 234 K CB 0.191 32.720 32.500 0.048 0.000 1.025 234 K HN 0.762 nan 8.250 nan 0.000 0.463 235 N N 0.442 119.126 118.700 -0.026 0.000 2.705 235 N HA -0.110 4.630 4.740 -0.000 0.000 0.255 235 N C -2.471 173.032 175.510 -0.012 0.000 1.008 235 N CA 0.760 53.802 53.050 -0.013 0.000 0.742 235 N CB -1.289 37.198 38.487 -0.000 0.000 0.906 235 N HN 0.557 nan 8.380 nan 0.000 0.541 236 P HA 0.060 nan 4.420 nan 0.000 0.268 236 P C 0.051 177.347 177.300 -0.007 0.000 1.204 236 P CA 0.284 63.376 63.100 -0.013 0.000 0.768 236 P CB 0.562 32.249 31.700 -0.021 0.000 0.842 237 R N 3.672 124.170 120.500 -0.003 0.000 2.205 237 R HA 0.374 4.714 4.340 -0.000 0.000 0.342 237 R C 0.035 176.334 176.300 -0.001 0.000 1.058 237 R CA -0.400 55.700 56.100 -0.002 0.000 0.904 237 R CB 0.106 30.405 30.300 -0.001 0.000 1.089 237 R HN 0.494 nan 8.270 nan 0.000 0.471 238 I N 2.888 123.457 120.570 -0.001 0.000 2.396 238 I HA 0.230 4.400 4.170 -0.000 0.000 0.292 238 I C -0.051 176.066 176.117 0.000 0.000 0.999 238 I CA -0.853 60.447 61.300 -0.000 0.000 1.310 238 I CB 1.758 39.758 38.000 -0.000 0.000 1.404 238 I HN 0.191 nan 8.210 nan 0.000 0.496 239 V N 7.098 127.012 119.914 0.001 0.000 2.443 239 V HA 0.319 4.439 4.120 -0.000 0.000 0.293 239 V C -0.396 175.699 176.094 0.001 0.000 1.021 239 V CA -0.615 61.685 62.300 0.000 0.000 0.848 239 V CB 1.685 33.508 31.823 -0.000 0.000 0.998 239 V HN 0.336 nan 8.190 nan 0.000 0.424 240 L N 6.360 127.583 121.223 0.001 0.000 2.307 240 L HA 0.638 4.978 4.340 -0.000 0.000 0.282 240 L C -0.138 176.732 176.870 0.001 0.000 1.051 240 L CA 0.019 54.860 54.840 0.001 0.000 0.804 240 L CB 1.244 43.303 42.059 0.000 0.000 1.197 240 L HN 0.444 nan 8.230 nan 0.000 0.431 241 L N 2.229 123.453 121.223 0.002 0.000 2.350 241 L HA 0.514 4.854 4.340 -0.000 0.000 0.260 241 L C -0.126 176.746 176.870 0.003 0.000 1.015 241 L CA -0.606 54.235 54.840 0.003 0.000 0.821 241 L CB 2.438 44.500 42.059 0.005 0.000 1.370 241 L HN 0.620 nan 8.230 nan 0.000 0.416 242 D N -1.469 118.932 120.400 0.003 0.000 2.520 242 D HA 0.045 4.685 4.640 -0.000 0.000 0.223 242 D C 0.300 176.602 176.300 0.003 0.000 1.186 242 D CA 0.011 54.012 54.000 0.002 0.000 0.821 242 D CB 0.468 41.268 40.800 0.001 0.000 1.072 242 D HN 0.381 nan 8.370 nan 0.000 0.518 243 S N -0.916 114.787 115.700 0.006 0.000 2.722 243 S HA 0.611 5.081 4.470 -0.000 0.000 0.292 243 S C 0.022 174.630 174.600 0.014 0.000 1.135 243 S CA -0.675 57.530 58.200 0.009 0.000 1.003 243 S CB 1.747 64.954 63.200 0.012 0.000 1.067 243 S HN 0.018 nan 8.310 nan 0.000 0.546 244 S N -0.053 115.657 115.700 0.018 0.000 2.554 244 S HA 0.476 4.946 4.470 -0.000 0.000 0.278 244 S C -0.358 174.266 174.600 0.040 0.000 1.242 244 S CA -0.857 57.356 58.200 0.021 0.000 1.051 244 S CB -0.255 62.952 63.200 0.012 0.000 0.986 244 S HN 0.618 nan 8.310 nan 0.000 0.502 245 L N 4.566 125.812 121.223 0.040 0.000 2.657 245 L HA 0.489 4.829 4.340 -0.000 0.000 0.239 245 L C 0.015 176.928 176.870 0.071 0.000 1.215 245 L CA -0.011 54.866 54.840 0.061 0.000 1.161 245 L CB -0.295 41.790 42.059 0.043 0.000 1.436 245 L HN 0.700 nan 8.230 nan 0.000 0.414 246 E N -0.703 119.551 120.200 0.090 0.000 2.454 246 E HA 0.216 4.566 4.350 -0.000 0.000 0.279 246 E C -1.486 175.145 176.600 0.052 0.000 1.029 246 E CA -1.014 55.434 56.400 0.079 0.000 0.831 246 E CB 1.933 31.654 29.700 0.035 0.000 1.405 246 E HN 0.058 nan 8.360 nan 0.000 0.463 247 Y N 2.116 122.338 120.300 -0.132 0.000 2.717 247 Y HA 0.092 4.642 4.550 -0.000 0.000 0.330 247 Y C -0.264 175.391 175.900 -0.408 0.000 1.217 247 Y CA 0.548 58.390 58.100 -0.430 0.000 1.506 247 Y CB 0.353 38.617 38.460 -0.327 0.000 1.268 247 Y HN 0.315 nan 8.280 nan 0.000 0.561 248 K N 5.068 124.527 120.400 -1.569 0.000 2.259 248 K HA 0.710 5.030 4.320 -0.000 0.000 0.252 248 K C -0.323 175.633 176.600 -1.074 0.000 0.936 248 K CA 0.153 55.893 56.287 -0.911 0.000 0.810 248 K CB 1.163 33.444 32.500 -0.366 0.000 1.143 248 K HN 0.962 nan 8.250 nan 0.000 0.427 264 F N 3.048 122.990 119.950 -0.013 0.000 2.949 264 F HA 0.336 4.863 4.527 -0.000 0.000 0.376 264 F C 0.943 176.732 175.800 -0.018 0.000 1.205 264 F CA -0.934 57.057 58.000 -0.014 0.000 1.155 264 F CB 1.848 40.842 39.000 -0.010 0.000 1.495 264 F HN 0.409 nan 8.300 nan 0.000 0.551 265 T N 0.901 115.504 114.554 0.082 0.000 3.866 265 T HA -0.297 4.053 4.350 -0.000 0.000 0.344 265 T C 1.242 175.957 174.700 0.024 0.000 0.760 265 T CA 1.362 63.484 62.100 0.037 0.000 1.852 265 T CB -0.891 68.004 68.868 0.045 0.000 1.891 265 T HN 0.676 nan 8.240 nan 0.000 0.783 266 R N 0.070 120.587 120.500 0.028 0.000 2.389 266 R HA 0.110 4.450 4.340 -0.000 0.000 0.210 266 R C 1.494 177.776 176.300 -0.030 0.000 1.157 266 R CA 1.038 57.148 56.100 0.017 0.000 1.169 266 R CB -0.318 30.001 30.300 0.031 0.000 1.004 266 R HN 0.608 nan 8.270 nan 0.000 0.482 267 I N -3.138 117.399 120.570 -0.055 0.000 3.366 267 I HA -0.029 4.141 4.170 -0.000 0.000 0.267 267 I C 1.741 177.783 176.117 -0.125 0.000 1.149 267 I CA 0.237 61.467 61.300 -0.117 0.000 1.436 267 I CB -0.660 37.267 38.000 -0.121 0.000 1.379 267 I HN -0.057 nan 8.210 nan 0.000 0.460 268 L N 0.619 121.795 121.223 -0.077 0.000 2.661 268 L HA -0.228 4.112 4.340 -0.000 0.000 0.236 268 L C 2.303 179.147 176.870 -0.043 0.000 1.176 268 L CA 1.805 56.609 54.840 -0.061 0.000 0.836 268 L CB -0.380 41.660 42.059 -0.030 0.000 0.960 268 L HN 0.607 nan 8.230 nan 0.000 0.455 269 Q N -2.369 117.406 119.800 -0.042 0.000 2.580 269 Q HA 0.092 4.432 4.340 -0.000 0.000 0.239 269 Q C 2.177 178.167 176.000 -0.015 0.000 0.873 269 Q CA 0.996 56.792 55.803 -0.012 0.000 0.951 269 Q CB -0.658 28.081 28.738 0.003 0.000 1.172 269 Q HN 0.466 nan 8.270 nan 0.000 0.616 270 M N 1.094 120.664 119.600 -0.050 0.000 2.331 270 M HA 0.059 4.539 4.480 -0.000 0.000 0.260 270 M C 2.020 178.270 176.300 -0.084 0.000 1.072 270 M CA 3.035 58.306 55.300 -0.047 0.000 1.065 270 M CB -1.931 30.613 32.600 -0.093 0.000 1.392 270 M HN 0.939 nan 8.290 nan 0.000 0.427 271 E N -0.148 119.934 120.200 -0.197 0.000 2.166 271 E HA 0.002 4.352 4.350 -0.000 0.000 0.192 271 E C 1.723 178.378 176.600 0.093 0.000 0.967 271 E CA 1.023 57.298 56.400 -0.209 0.000 0.840 271 E CB -0.669 28.795 29.700 -0.393 0.000 0.795 271 E HN 0.931 nan 8.360 nan 0.000 0.470 272 E N 1.038 121.279 120.200 0.068 0.000 2.058 272 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 272 E C 1.979 178.726 176.600 0.245 0.000 0.997 272 E CA 1.660 58.148 56.400 0.148 0.000 0.801 272 E CB -0.157 29.611 29.700 0.114 0.000 0.746 272 E HN 0.710 nan 8.360 nan 0.000 0.450 273 E N -1.183 119.133 120.200 0.193 0.000 2.533 273 E HA -0.182 4.168 4.350 -0.000 0.000 0.201 273 E C 1.149 177.923 176.600 0.290 0.000 1.097 273 E CA 0.437 56.959 56.400 0.203 0.000 0.887 273 E CB -0.119 29.654 29.700 0.121 0.000 0.855 273 E HN 0.458 nan 8.360 nan 0.000 0.540 274 Y N 0.159 120.582 120.300 0.206 0.000 2.609 274 Y HA 0.176 4.726 4.550 -0.000 0.000 0.281 274 Y C 1.750 177.763 175.900 0.188 0.000 1.132 274 Y CA -0.024 58.203 58.100 0.211 0.000 1.264 274 Y CB 0.375 39.029 38.460 0.325 0.000 1.325 274 Y HN -0.030 nan 8.280 nan 0.000 0.514 275 I N 0.337 121.189 120.570 0.471 0.000 2.233 275 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 275 I C 2.321 178.617 176.117 0.298 0.000 1.093 275 I CA 1.937 63.423 61.300 0.310 0.000 1.380 275 I CB -1.408 36.676 38.000 0.139 0.000 1.067 275 I HN 0.359 nan 8.210 nan 0.000 0.413 276 H N 1.127 120.403 119.070 0.344 0.000 2.289 276 H HA -0.286 4.270 4.556 -0.000 0.000 0.296 276 H C 2.289 177.725 175.328 0.180 0.000 1.091 276 H CA 2.670 58.967 56.048 0.414 0.000 1.274 276 H CB -0.019 29.934 29.762 0.318 0.000 1.364 276 H HN 0.188 nan 8.280 nan 0.000 0.490 277 Q N 0.511 120.433 119.800 0.204 0.000 2.112 277 Q HA -0.133 4.207 4.340 -0.000 0.000 0.206 277 Q C 2.409 178.378 176.000 -0.052 0.000 0.987 277 Q CA 2.038 57.871 55.803 0.050 0.000 0.858 277 Q CB -0.611 28.127 28.738 0.000 0.000 0.905 277 Q HN 0.667 nan 8.270 nan 0.000 0.420 278 L N -0.856 120.337 121.223 -0.051 0.000 2.017 278 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 278 L C 2.533 179.390 176.870 -0.022 0.000 1.073 278 L CA 1.328 56.135 54.840 -0.054 0.000 0.745 278 L CB -0.498 41.555 42.059 -0.010 0.000 0.894 278 L HN 0.401 nan 8.230 nan 0.000 0.432 279 C N -0.095 119.213 119.300 0.013 0.000 2.432 279 C HA -0.168 4.292 4.460 -0.000 0.000 0.277 279 C C 3.181 178.129 174.990 -0.070 0.000 1.249 279 C CA 1.199 60.225 59.018 0.013 0.000 1.725 279 C CB -1.247 26.570 27.740 0.128 0.000 2.028 279 C HN 0.656 nan 8.230 nan 0.000 0.477 280 E N 1.020 121.118 120.200 -0.169 0.000 2.085 280 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 280 E C 1.394 177.941 176.600 -0.089 0.000 0.994 280 E CA 2.048 58.340 56.400 -0.180 0.000 0.801 280 E CB -0.932 28.628 29.700 -0.233 0.000 0.743 280 E HN 0.718 nan 8.360 nan 0.000 0.453 281 D N -0.136 120.222 120.400 -0.069 0.000 2.149 281 D HA -0.065 4.575 4.640 -0.000 0.000 0.198 281 D C 1.918 178.196 176.300 -0.036 0.000 0.990 281 D CA 1.150 55.122 54.000 -0.047 0.000 0.839 281 D CB -0.146 40.625 40.800 -0.048 0.000 0.948 281 D HN 0.576 nan 8.370 nan 0.000 0.460 282 I N 0.271 120.822 120.570 -0.032 0.000 2.193 282 I HA -0.179 3.991 4.170 -0.000 0.000 0.240 282 I C 2.197 178.301 176.117 -0.021 0.000 1.084 282 I CA 0.714 62.002 61.300 -0.020 0.000 1.365 282 I CB -0.211 37.784 38.000 -0.009 0.000 1.064 282 I HN -0.024 nan 8.210 nan 0.000 0.410 283 I N 0.445 120.997 120.570 -0.029 0.000 2.335 283 I HA -0.343 3.827 4.170 -0.000 0.000 0.251 283 I C 2.589 178.688 176.117 -0.029 0.000 1.129 283 I CA 1.354 62.636 61.300 -0.030 0.000 1.402 283 I CB -0.484 37.487 38.000 -0.048 0.000 1.069 283 I HN 0.348 nan 8.210 nan 0.000 0.424 284 Q N 0.632 120.412 119.800 -0.033 0.000 2.152 284 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 284 Q C 1.543 177.532 176.000 -0.018 0.000 0.985 284 Q CA 1.561 57.348 55.803 -0.026 0.000 0.863 284 Q CB -0.009 28.714 28.738 -0.026 0.000 0.904 284 Q HN 0.427 nan 8.270 nan 0.000 0.422 285 L N 0.844 122.058 121.223 -0.016 0.000 2.653 285 L HA 0.091 4.431 4.340 -0.000 0.000 0.232 285 L C 0.118 176.983 176.870 -0.009 0.000 1.169 285 L CA 0.119 54.953 54.840 -0.011 0.000 0.951 285 L CB 0.042 42.095 42.059 -0.010 0.000 1.181 285 L HN -0.029 nan 8.230 nan 0.000 0.460 286 K N 1.592 121.985 120.400 -0.011 0.000 4.116 286 K HA -0.175 4.145 4.320 -0.000 0.000 0.277 286 K C -2.364 174.234 176.600 -0.005 0.000 0.835 286 K CA 0.180 56.463 56.287 -0.008 0.000 0.740 286 K CB -0.946 31.550 32.500 -0.007 0.000 1.714 286 K HN 0.213 nan 8.250 nan 0.000 0.433 287 P HA 0.296 nan 4.420 nan 0.000 0.283 287 P C 0.104 177.405 177.300 0.001 0.000 1.271 287 P CA -0.434 62.666 63.100 -0.001 0.000 0.841 287 P CB 0.974 32.674 31.700 -0.001 0.000 1.122 288 D N -0.418 119.984 120.400 0.003 0.000 2.338 288 D HA 0.085 4.725 4.640 -0.000 0.000 0.224 288 D C 0.348 176.652 176.300 0.008 0.000 0.967 288 D CA 1.073 55.076 54.000 0.006 0.000 0.896 288 D CB 0.501 41.304 40.800 0.006 0.000 1.028 288 D HN 0.100 nan 8.370 nan 0.000 0.493 289 V N 1.191 121.109 119.914 0.007 0.000 2.735 289 V HA 0.419 4.539 4.120 -0.000 0.000 0.310 289 V C -0.262 175.837 176.094 0.008 0.000 1.061 289 V CA -0.797 61.509 62.300 0.009 0.000 0.913 289 V CB 2.957 34.785 31.823 0.009 0.000 1.005 289 V HN -0.246 nan 8.190 nan 0.000 0.428 290 V N 5.360 125.280 119.914 0.011 0.000 2.482 290 V HA 0.538 4.657 4.120 -0.000 0.000 0.295 290 V C -0.520 175.580 176.094 0.011 0.000 1.026 290 V CA -0.247 62.059 62.300 0.010 0.000 0.856 290 V CB 1.639 33.469 31.823 0.012 0.000 1.001 290 V HN 0.681 nan 8.190 nan 0.000 0.424 291 I N 3.680 124.255 120.570 0.008 0.000 2.474 291 I HA 0.659 4.829 4.170 -0.000 0.000 0.294 291 I C -0.025 176.096 176.117 0.006 0.000 1.005 291 I CA -0.291 61.014 61.300 0.008 0.000 1.113 291 I CB 2.313 40.317 38.000 0.006 0.000 1.289 291 I HN 0.592 nan 8.210 nan 0.000 0.436 292 T N 2.619 117.177 114.554 0.006 0.000 2.896 292 T HA 0.293 4.643 4.350 -0.000 0.000 0.297 292 T C 0.473 175.175 174.700 0.003 0.000 1.108 292 T CA -0.419 61.684 62.100 0.005 0.000 1.004 292 T CB 1.770 70.643 68.868 0.008 0.000 1.159 292 T HN 0.707 nan 8.240 nan 0.000 0.499 293 E N 0.856 121.057 120.200 0.003 0.000 2.285 293 E HA 0.053 4.403 4.350 -0.000 0.000 0.194 293 E C 0.983 177.583 176.600 0.001 0.000 0.997 293 E CA 0.519 56.920 56.400 0.001 0.000 0.845 293 E CB 0.311 30.012 29.700 0.001 0.000 0.782 293 E HN 0.281 nan 8.360 nan 0.000 0.491 294 K N 0.030 120.431 120.400 0.002 0.000 2.660 294 K HA 0.353 4.673 4.320 -0.000 0.000 0.262 294 K C 0.647 177.248 176.600 0.001 0.000 0.981 294 K CA -0.209 56.079 56.287 0.001 0.000 1.532 294 K CB -0.431 32.071 32.500 0.002 0.000 2.490 294 K HN 0.032 nan 8.250 nan 0.000 0.886 295 G N 0.200 109.002 108.800 0.002 0.000 2.552 295 G HA2 0.674 4.634 3.960 -0.000 0.000 0.324 295 G HA3 0.674 4.634 3.960 -0.000 0.000 0.324 295 G C -0.843 174.061 174.900 0.007 0.000 1.217 295 G CA -0.631 44.470 45.100 0.002 0.000 0.989 295 G HN 0.279 nan 8.290 nan 0.000 0.490 296 I N 1.257 121.829 120.570 0.004 0.000 2.468 296 I HA 0.215 4.385 4.170 -0.000 0.000 0.285 296 I C 0.537 176.654 176.117 -0.000 0.000 1.039 296 I CA -0.709 60.596 61.300 0.008 0.000 1.074 296 I CB 2.103 40.110 38.000 0.011 0.000 1.228 296 I HN 0.597 nan 8.210 nan 0.000 0.436 297 S N 2.145 117.844 115.700 -0.002 0.000 2.576 297 S HA 0.068 4.538 4.470 -0.000 0.000 0.272 297 S C 0.564 175.146 174.600 -0.030 0.000 1.352 297 S CA -0.209 57.981 58.200 -0.016 0.000 1.021 297 S CB 0.909 64.099 63.200 -0.016 0.000 0.887 297 S HN 0.650 nan 8.310 nan 0.000 0.542 298 D N 0.696 121.075 120.400 -0.035 0.000 2.144 298 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 298 D C 1.710 177.975 176.300 -0.059 0.000 0.984 298 D CA 0.986 54.966 54.000 -0.032 0.000 0.834 298 D CB -0.239 40.542 40.800 -0.032 0.000 0.955 298 D HN 0.394 nan 8.370 nan 0.000 0.465 299 L N 0.877 122.027 121.223 -0.122 0.000 2.017 299 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 299 L C 2.112 178.744 176.870 -0.397 0.000 1.073 299 L CA 1.653 56.325 54.840 -0.279 0.000 0.745 299 L CB -0.834 41.033 42.059 -0.320 0.000 0.894 299 L HN 0.045 nan 8.230 nan 0.000 0.432 300 A N -1.128 121.553 122.820 -0.232 0.000 1.908 300 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 300 A C 2.162 179.732 177.584 -0.023 0.000 1.181 300 A CA 1.885 53.846 52.037 -0.127 0.000 0.627 300 A CB -0.622 18.360 19.000 -0.029 0.000 0.818 300 A HN 0.677 nan 8.150 nan 0.000 0.445 301 Q N -1.788 118.009 119.800 -0.004 0.000 2.170 301 Q HA -0.188 4.152 4.340 -0.000 0.000 0.203 301 Q C 2.186 178.244 176.000 0.096 0.000 0.976 301 Q CA 1.687 57.526 55.803 0.060 0.000 0.858 301 Q CB -0.652 28.135 28.738 0.081 0.000 0.907 301 Q HN 1.015 nan 8.270 nan 0.000 0.433 302 H N -0.653 118.468 119.070 0.085 0.000 2.436 302 H HA -0.053 4.503 4.556 -0.000 0.000 0.294 302 H C 1.569 177.044 175.328 0.245 0.000 1.048 302 H CA 1.282 57.417 56.048 0.144 0.000 1.353 302 H CB -0.526 29.324 29.762 0.145 0.000 1.414 302 H HN 0.194 nan 8.280 nan 0.000 0.536 303 Y N 0.655 120.972 120.300 0.029 0.000 2.153 303 Y HA -0.037 4.513 4.550 -0.000 0.000 0.289 303 Y C 2.660 178.553 175.900 -0.011 0.000 1.127 303 Y CA 0.920 59.026 58.100 0.011 0.000 1.131 303 Y CB -0.918 37.547 38.460 0.008 0.000 0.995 303 Y HN 0.351 nan 8.280 nan 0.000 0.505 304 L N -0.837 120.488 121.223 0.170 0.000 2.046 304 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 304 L C 2.647 179.540 176.870 0.039 0.000 1.077 304 L CA 1.332 56.218 54.840 0.077 0.000 0.747 304 L CB -0.582 41.512 42.059 0.058 0.000 0.896 304 L HN 0.218 nan 8.230 nan 0.000 0.432 305 M N 0.417 120.032 119.600 0.026 0.000 2.149 305 M HA -0.249 4.231 4.480 -0.000 0.000 0.261 305 M C 2.826 179.103 176.300 -0.038 0.000 1.064 305 M CA 2.340 57.613 55.300 -0.044 0.000 1.102 305 M CB -0.503 32.009 32.600 -0.146 0.000 1.369 305 M HN 0.294 nan 8.290 nan 0.000 0.408 306 R N 0.120 120.623 120.500 0.004 0.000 2.081 306 R HA 0.081 4.421 4.340 -0.000 0.000 0.235 306 R C 1.978 178.271 176.300 -0.011 0.000 1.131 306 R CA 1.700 57.799 56.100 -0.001 0.000 0.960 306 R CB -1.874 28.438 30.300 0.019 0.000 0.856 306 R HN 0.645 nan 8.270 nan 0.000 0.436 307 A N 0.296 123.112 122.820 -0.006 0.000 2.291 307 A HA 0.285 4.605 4.320 -0.000 0.000 0.220 307 A C 0.809 178.388 177.584 -0.009 0.000 1.262 307 A CA 0.443 52.473 52.037 -0.013 0.000 0.867 307 A CB -0.717 18.273 19.000 -0.016 0.000 0.888 307 A HN 0.719 nan 8.150 nan 0.000 0.487 308 N N -1.604 117.089 118.700 -0.011 0.000 2.735 308 N HA -0.142 4.598 4.740 -0.000 0.000 0.248 308 N C -0.824 174.686 175.510 -0.001 0.000 1.083 308 N CA 0.953 53.998 53.050 -0.008 0.000 0.703 308 N CB -1.340 37.145 38.487 -0.003 0.000 1.005 308 N HN 0.194 nan 8.380 nan 0.000 0.550 309 V N 0.715 120.629 119.914 0.000 0.000 2.370 309 V HA 0.358 4.478 4.120 -0.000 0.000 0.283 309 V C 0.742 176.843 176.094 0.011 0.000 1.023 309 V CA -0.553 61.751 62.300 0.007 0.000 0.857 309 V CB 1.766 33.594 31.823 0.010 0.000 0.985 309 V HN 0.178 nan 8.190 nan 0.000 0.443 310 T N 4.796 119.359 114.554 0.015 0.000 2.869 310 T HA 0.593 4.943 4.350 -0.000 0.000 0.295 310 T C 0.163 174.877 174.700 0.023 0.000 0.987 310 T CA -0.015 62.098 62.100 0.021 0.000 1.109 310 T CB 1.124 70.008 68.868 0.027 0.000 0.932 310 T HN 0.920 nan 8.240 nan 0.000 0.518 311 A N 3.907 126.744 122.820 0.028 0.000 2.355 311 A HA 0.808 5.128 4.320 -0.000 0.000 0.317 311 A C -0.661 176.936 177.584 0.022 0.000 1.094 311 A CA -0.739 51.313 52.037 0.026 0.000 0.764 311 A CB 0.759 19.777 19.000 0.030 0.000 1.230 311 A HN 0.832 nan 8.150 nan 0.000 0.448 312 I N 2.382 122.961 120.570 0.016 0.000 2.465 312 I HA 0.527 4.697 4.170 -0.000 0.000 0.291 312 I C 0.223 176.344 176.117 0.006 0.000 1.014 312 I CA -0.684 60.622 61.300 0.010 0.000 1.093 312 I CB 2.162 40.169 38.000 0.011 0.000 1.267 312 I HN 0.954 nan 8.210 nan 0.000 0.431 313 R N 4.313 124.814 120.500 0.001 0.000 2.939 313 R HA 0.687 5.027 4.340 -0.000 0.000 0.254 313 R C -0.346 175.951 176.300 -0.003 0.000 1.123 313 R CA -0.896 55.204 56.100 -0.000 0.000 1.020 313 R CB 0.786 31.085 30.300 -0.001 0.000 1.206 313 R HN 0.357 nan 8.270 nan 0.000 0.491 314 R N -0.702 119.796 120.500 -0.003 0.000 3.416 314 R HA -0.101 4.238 4.340 -0.000 0.000 0.263 314 R C -0.950 175.348 176.300 -0.003 0.000 1.053 314 R CA 0.346 56.443 56.100 -0.004 0.000 0.705 314 R CB -2.487 27.808 30.300 -0.008 0.000 1.124 314 R HN 0.501 nan 8.270 nan 0.000 0.444 315 V N 1.621 121.534 119.914 -0.001 0.000 2.498 315 V HA 0.203 4.323 4.120 -0.000 0.000 0.279 315 V C 1.362 177.456 176.094 -0.000 0.000 1.048 315 V CA -0.442 61.858 62.300 -0.000 0.000 0.967 315 V CB 1.351 33.174 31.823 0.001 0.000 0.988 315 V HN 0.183 nan 8.190 nan 0.000 0.473 316 R N 3.402 123.902 120.500 0.000 0.000 2.484 316 R HA 0.034 4.374 4.340 -0.000 0.000 0.293 316 R C 1.536 177.836 176.300 -0.000 0.000 1.023 316 R CA -0.103 55.997 56.100 0.000 0.000 1.037 316 R CB 0.351 30.652 30.300 0.002 0.000 0.951 316 R HN 0.691 nan 8.270 nan 0.000 0.418 317 K N 1.993 122.393 120.400 -0.000 0.000 2.071 317 K HA -0.302 4.018 4.320 -0.000 0.000 0.217 317 K C 1.658 178.257 176.600 -0.001 0.000 1.054 317 K CA 2.569 58.855 56.287 -0.001 0.000 0.937 317 K CB -0.206 32.294 32.500 -0.001 0.000 0.719 317 K HN 0.828 nan 8.250 nan 0.000 0.454 318 T N -0.685 113.868 114.554 -0.001 0.000 2.652 318 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 318 T C 1.568 176.266 174.700 -0.003 0.000 1.039 318 T CA 1.675 63.774 62.100 -0.002 0.000 1.153 318 T CB -0.633 68.234 68.868 -0.002 0.000 0.863 318 T HN 0.239 nan 8.240 nan 0.000 0.428 319 D N 1.422 121.820 120.400 -0.003 0.000 2.123 319 D HA -0.097 4.543 4.640 -0.000 0.000 0.196 319 D C 2.217 178.515 176.300 -0.005 0.000 0.992 319 D CA 1.154 55.151 54.000 -0.005 0.000 0.833 319 D CB -0.708 40.089 40.800 -0.005 0.000 0.954 319 D HN 0.362 nan 8.370 nan 0.000 0.455 320 N N 0.884 119.583 118.700 -0.003 0.000 2.205 320 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 320 N C 1.306 176.814 175.510 -0.002 0.000 1.015 320 N CA 1.012 54.061 53.050 -0.002 0.000 0.862 320 N CB -0.236 38.251 38.487 -0.001 0.000 0.986 320 N HN 0.281 nan 8.380 nan 0.000 0.429 321 N N -0.477 118.222 118.700 -0.002 0.000 2.171 321 N HA -0.008 4.732 4.740 -0.000 0.000 0.184 321 N C 1.594 177.103 175.510 -0.003 0.000 1.021 321 N CA 0.427 53.475 53.050 -0.002 0.000 0.854 321 N CB 0.093 38.579 38.487 -0.002 0.000 0.994 321 N HN 0.235 nan 8.380 nan 0.000 0.426 322 R N 0.924 121.422 120.500 -0.004 0.000 2.091 322 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 322 R C 2.157 178.455 176.300 -0.003 0.000 1.136 322 R CA 1.020 57.117 56.100 -0.004 0.000 0.959 322 R CB -0.445 29.851 30.300 -0.007 0.000 0.856 322 R HN 0.309 nan 8.270 nan 0.000 0.437 323 I N 0.654 121.222 120.570 -0.004 0.000 2.226 323 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 323 I C 2.675 178.792 176.117 -0.001 0.000 1.100 323 I CA 1.143 62.442 61.300 -0.002 0.000 1.374 323 I CB -0.458 37.540 38.000 -0.002 0.000 1.057 323 I HN 0.179 nan 8.210 nan 0.000 0.413 324 A N 1.146 123.965 122.820 -0.001 0.000 1.883 324 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 324 A C 2.697 180.281 177.584 -0.000 0.000 1.186 324 A CA 2.642 54.678 52.037 -0.001 0.000 0.624 324 A CB -1.026 17.973 19.000 -0.001 0.000 0.822 324 A HN 0.415 nan 8.150 nan 0.000 0.444 325 R N -0.796 119.704 120.500 -0.001 0.000 2.092 325 R HA 0.220 4.560 4.340 -0.000 0.000 0.231 325 R C 2.541 178.841 176.300 0.001 0.000 1.119 325 R CA 2.089 58.189 56.100 -0.000 0.000 0.970 325 R CB -1.664 28.636 30.300 -0.000 0.000 0.864 325 R HN 0.918 nan 8.270 nan 0.000 0.440 326 A N 0.434 123.255 122.820 0.001 0.000 1.898 326 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 326 A C 2.569 180.154 177.584 0.003 0.000 1.181 326 A CA 1.712 53.751 52.037 0.003 0.000 0.620 326 A CB -0.882 18.121 19.000 0.005 0.000 0.819 326 A HN 1.145 nan 8.150 nan 0.000 0.442 327 C N -3.246 116.055 119.300 0.001 0.000 2.906 327 C HA 0.576 5.036 4.460 -0.000 0.000 0.274 327 C C 1.707 176.697 174.990 -0.000 0.000 1.257 327 C CA 0.168 59.186 59.018 0.001 0.000 1.695 327 C CB -0.527 27.213 27.740 -0.000 0.000 1.958 327 C HN 1.713 nan 8.230 nan 0.000 0.619 328 G N 1.046 109.846 108.800 -0.000 0.000 2.147 328 G HA2 0.146 4.106 3.960 -0.000 0.000 0.244 328 G HA3 0.146 4.106 3.960 -0.000 0.000 0.244 328 G C 0.228 175.128 174.900 -0.001 0.000 1.005 328 G CA 0.414 45.514 45.100 -0.000 0.000 0.713 328 G HN 1.461 nan 8.290 nan 0.000 0.515 329 A N -0.416 122.404 122.820 -0.001 0.000 2.271 329 A HA 0.853 5.173 4.320 -0.000 0.000 0.288 329 A C 0.693 178.277 177.584 -0.001 0.000 1.094 329 A CA 0.253 52.289 52.037 -0.001 0.000 0.828 329 A CB 0.587 19.587 19.000 -0.001 0.000 1.091 329 A HN 1.150 nan 8.150 nan 0.000 0.493 330 R N 1.749 122.248 120.500 -0.002 0.000 2.360 330 R HA 0.495 4.835 4.340 -0.000 0.000 0.318 330 R C -1.253 175.046 176.300 -0.002 0.000 0.950 330 R CA -0.510 55.589 56.100 -0.002 0.000 0.837 330 R CB 0.419 30.717 30.300 -0.002 0.000 1.165 330 R HN 0.660 nan 8.270 nan 0.000 0.458 331 I N 4.702 125.271 120.570 -0.001 0.000 2.741 331 I HA -0.018 4.152 4.170 -0.000 0.000 0.288 331 I C 0.012 176.128 176.117 -0.002 0.000 1.192 331 I CA 0.216 61.516 61.300 -0.001 0.000 1.426 331 I CB 0.681 38.681 38.000 -0.001 0.000 1.367 331 I HN 0.357 nan 8.210 nan 0.000 0.563 332 V N 5.599 125.512 119.914 -0.002 0.000 3.046 332 V HA 0.315 4.435 4.120 -0.000 0.000 0.316 332 V C 0.402 176.494 176.094 -0.002 0.000 1.104 332 V CA -0.268 62.031 62.300 -0.003 0.000 1.006 332 V CB 2.129 33.949 31.823 -0.005 0.000 1.058 332 V HN 0.865 nan 8.190 nan 0.000 0.440 333 S N 0.554 116.252 115.700 -0.003 0.000 2.559 333 S HA 0.180 4.650 4.470 -0.000 0.000 0.212 333 S C 0.551 175.150 174.600 -0.002 0.000 0.994 333 S CA 0.044 58.243 58.200 -0.001 0.000 0.903 333 S CB 0.145 63.345 63.200 -0.001 0.000 0.861 333 S HN 0.767 nan 8.310 nan 0.000 0.601 334 R N 1.934 122.430 120.500 -0.007 0.000 2.255 334 R HA 0.367 4.707 4.340 -0.000 0.000 0.326 334 R C -2.941 173.347 176.300 -0.020 0.000 0.986 334 R CA -1.891 54.200 56.100 -0.014 0.000 0.847 334 R CB 0.126 30.415 30.300 -0.019 0.000 1.111 334 R HN 0.061 nan 8.270 nan 0.000 0.452 335 P HA -0.245 nan 4.420 nan 0.000 0.218 335 P C 0.536 177.818 177.300 -0.031 0.000 1.152 335 P CA 1.683 64.768 63.100 -0.025 0.000 0.857 335 P CB 0.187 31.870 31.700 -0.027 0.000 0.787 336 E N 0.157 120.332 120.200 -0.042 0.000 2.169 336 E HA -0.257 4.093 4.350 -0.000 0.000 0.202 336 E C 1.593 178.177 176.600 -0.027 0.000 1.016 336 E CA 1.491 57.867 56.400 -0.040 0.000 0.817 336 E CB -0.763 28.909 29.700 -0.048 0.000 0.736 336 E HN 0.617 nan 8.360 nan 0.000 0.462 337 E N 1.077 121.264 120.200 -0.022 0.000 2.437 337 E HA 0.056 4.406 4.350 -0.000 0.000 0.189 337 E C 0.113 176.705 176.600 -0.013 0.000 1.054 337 E CA -0.160 56.230 56.400 -0.016 0.000 0.874 337 E CB -0.027 29.666 29.700 -0.013 0.000 1.011 337 E HN 0.180 nan 8.360 nan 0.000 0.474 338 L N 2.830 124.045 121.223 -0.014 0.000 2.407 338 L HA 0.230 4.570 4.340 -0.000 0.000 0.282 338 L C 0.097 176.961 176.870 -0.011 0.000 1.110 338 L CA -0.430 54.403 54.840 -0.012 0.000 0.863 338 L CB 0.271 42.323 42.059 -0.012 0.000 1.207 338 L HN 0.019 nan 8.230 nan 0.000 0.454 339 R N 1.358 121.853 120.500 -0.009 0.000 2.596 339 R HA 0.128 4.468 4.340 -0.000 0.000 0.267 339 R C 0.898 177.194 176.300 -0.007 0.000 1.026 339 R CA -0.737 55.358 56.100 -0.008 0.000 1.087 339 R CB 0.526 30.823 30.300 -0.006 0.000 1.132 339 R HN 0.390 nan 8.270 nan 0.000 0.531 340 E N 1.041 121.237 120.200 -0.006 0.000 2.219 340 E HA -0.212 4.138 4.350 -0.000 0.000 0.198 340 E C 0.307 176.905 176.600 -0.004 0.000 0.998 340 E CA 1.814 58.211 56.400 -0.005 0.000 0.818 340 E CB 0.003 29.700 29.700 -0.005 0.000 0.741 340 E HN 0.527 nan 8.360 nan 0.000 0.477 341 D N 0.718 121.115 120.400 -0.004 0.000 2.078 341 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 341 D C 1.348 177.646 176.300 -0.003 0.000 0.990 341 D CA 1.437 55.435 54.000 -0.003 0.000 0.827 341 D CB -0.506 40.292 40.800 -0.003 0.000 0.975 341 D HN 0.308 nan 8.370 nan 0.000 0.451 342 D N 1.276 121.674 120.400 -0.004 0.000 2.244 342 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 342 D C 0.861 177.159 176.300 -0.003 0.000 1.006 342 D CA 0.377 54.375 54.000 -0.003 0.000 0.888 342 D CB -0.485 40.312 40.800 -0.004 0.000 0.912 342 D HN 0.110 nan 8.370 nan 0.000 0.452 343 V N 1.645 121.557 119.914 -0.003 0.000 2.452 343 V HA 0.158 4.278 4.120 -0.000 0.000 0.286 343 V C 1.348 177.441 176.094 -0.002 0.000 0.995 343 V CA 0.119 62.417 62.300 -0.003 0.000 1.116 343 V CB 0.237 32.058 31.823 -0.003 0.000 0.954 343 V HN 0.075 nan 8.190 nan 0.000 0.473 344 G N 3.526 112.325 108.800 -0.002 0.000 2.380 344 G HA2 0.439 4.399 3.960 -0.000 0.000 0.262 344 G HA3 0.439 4.399 3.960 -0.000 0.000 0.262 344 G C 0.698 175.597 174.900 -0.002 0.000 1.243 344 G CA 0.330 45.430 45.100 -0.001 0.000 0.865 344 G HN 0.923 nan 8.290 nan 0.000 0.513 345 T N -1.078 113.475 114.554 -0.001 0.000 3.209 345 T HA 0.213 4.563 4.350 -0.000 0.000 0.295 345 T C 1.725 176.424 174.700 -0.002 0.000 0.977 345 T CA 0.669 62.768 62.100 -0.002 0.000 0.922 345 T CB 0.711 69.578 68.868 -0.001 0.000 1.152 345 T HN 0.560 nan 8.240 nan 0.000 0.527 346 G N 1.190 109.989 108.800 -0.001 0.000 2.650 346 G HA2 0.448 4.408 3.960 -0.000 0.000 0.214 346 G HA3 0.448 4.408 3.960 -0.000 0.000 0.214 346 G C 0.618 175.517 174.900 -0.001 0.000 1.136 346 G CA 0.190 45.289 45.100 -0.001 0.000 0.789 346 G HN 0.839 nan 8.290 nan 0.000 0.536 347 A N -0.144 122.675 122.820 -0.003 0.000 2.290 347 A HA 0.637 4.957 4.320 -0.000 0.000 0.310 347 A C 1.199 178.777 177.584 -0.011 0.000 1.202 347 A CA 0.140 52.174 52.037 -0.004 0.000 0.837 347 A CB 1.413 20.411 19.000 -0.004 0.000 1.139 347 A HN 0.314 nan 8.150 nan 0.000 0.509 348 G N 1.027 109.819 108.800 -0.014 0.000 3.126 348 G HA2 0.425 4.385 3.960 -0.000 0.000 0.224 348 G HA3 0.425 4.385 3.960 -0.000 0.000 0.224 348 G C -0.048 174.825 174.900 -0.045 0.000 1.142 348 G CA 0.170 45.259 45.100 -0.020 0.000 0.759 348 G HN 0.674 nan 8.290 nan 0.000 0.550 349 L N 1.093 122.278 121.223 -0.062 0.000 2.676 349 L HA 0.398 4.738 4.340 -0.000 0.000 0.262 349 L C -2.141 174.655 176.870 -0.122 0.000 0.932 349 L CA -0.585 54.174 54.840 -0.135 0.000 0.932 349 L CB 1.829 43.801 42.059 -0.144 0.000 1.355 349 L HN -0.092 nan 8.230 nan 0.000 0.421 350 L N 5.152 126.276 121.223 -0.166 0.000 2.295 350 L HA 0.533 4.873 4.340 -0.000 0.000 0.281 350 L C -0.662 176.129 176.870 -0.131 0.000 1.018 350 L CA 0.050 54.839 54.840 -0.085 0.000 0.841 350 L CB 1.441 43.473 42.059 -0.046 0.000 1.218 350 L HN 0.900 nan 8.230 nan 0.000 0.424 351 E N 5.560 125.746 120.200 -0.023 0.000 2.191 351 E HA 0.405 4.755 4.350 -0.000 0.000 0.263 351 E C -1.205 175.539 176.600 0.239 0.000 0.881 351 E CA -0.610 55.816 56.400 0.043 0.000 0.757 351 E CB 1.602 31.304 29.700 0.003 0.000 1.147 351 E HN 0.663 nan 8.360 nan 0.000 0.414 352 I N 6.114 126.825 120.570 0.236 0.000 2.310 352 I HA 0.216 4.386 4.170 -0.000 0.000 0.287 352 I C -0.115 176.204 176.117 0.336 0.000 1.073 352 I CA -0.521 60.955 61.300 0.292 0.000 1.216 352 I CB 0.397 38.530 38.000 0.220 0.000 1.415 352 I HN 0.384 nan 8.210 nan 0.000 0.480 353 K N 5.677 126.307 120.400 0.384 0.000 2.166 353 K HA 0.575 4.895 4.320 -0.000 0.000 0.245 353 K C -0.694 176.024 176.600 0.195 0.000 0.967 353 K CA -1.081 55.371 56.287 0.276 0.000 0.863 353 K CB 2.216 34.835 32.500 0.199 0.000 1.107 353 K HN 0.189 nan 8.250 nan 0.000 0.436 354 K N 2.417 122.775 120.400 -0.071 0.000 2.143 354 K HA 0.345 4.665 4.320 -0.000 0.000 0.272 354 K C -1.112 175.437 176.600 -0.084 0.000 1.001 354 K CA -0.615 55.416 56.287 -0.428 0.000 0.915 354 K CB 0.676 32.625 32.500 -0.918 0.000 1.047 354 K HN 0.671 nan 8.250 nan 0.000 0.458 355 I N 3.618 124.201 120.570 0.022 0.000 2.512 355 I HA 0.248 4.418 4.170 -0.000 0.000 0.287 355 I C 0.581 176.759 176.117 0.101 0.000 1.069 355 I CA -0.458 60.939 61.300 0.162 0.000 1.056 355 I CB 1.708 39.949 38.000 0.402 0.000 1.229 355 I HN 1.053 nan 8.210 nan 0.000 0.429 356 G N 5.712 114.540 108.800 0.047 0.000 2.574 356 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.286 356 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.286 356 G C 0.256 175.137 174.900 -0.032 0.000 1.212 356 G CA 0.524 45.640 45.100 0.027 0.000 0.979 356 G HN 0.670 nan 8.290 nan 0.000 0.557 357 D N 1.992 122.374 120.400 -0.031 0.000 2.350 357 D HA 0.172 4.812 4.640 -0.000 0.000 0.213 357 D C 1.025 177.276 176.300 -0.081 0.000 1.031 357 D CA 1.079 55.053 54.000 -0.043 0.000 0.861 357 D CB 0.298 41.092 40.800 -0.010 0.000 0.926 357 D HN 0.752 nan 8.370 nan 0.000 0.520 358 E N -0.273 119.826 120.200 -0.168 0.000 2.249 358 E HA 0.422 4.772 4.350 -0.000 0.000 0.263 358 E C -0.899 175.410 176.600 -0.485 0.000 0.950 358 E CA -0.859 55.376 56.400 -0.276 0.000 0.827 358 E CB 1.277 30.713 29.700 -0.440 0.000 1.220 358 E HN -0.079 nan 8.360 nan 0.000 0.411 359 Y N 0.199 120.265 120.300 -0.389 0.000 2.387 359 Y HA 0.435 4.985 4.550 -0.000 0.000 0.330 359 Y C -0.641 174.992 175.900 -0.444 0.000 1.133 359 Y CA -0.463 57.488 58.100 -0.249 0.000 1.152 359 Y CB 0.925 39.322 38.460 -0.107 0.000 1.215 359 Y HN 0.369 nan 8.280 nan 0.000 0.466 360 F N 0.076 120.102 119.950 0.126 0.000 2.569 360 F HA 0.431 4.958 4.527 0.000 0.000 0.312 360 F C -0.179 175.614 175.800 -0.012 0.000 1.109 360 F CA -1.042 56.944 58.000 -0.023 0.000 0.919 360 F CB 2.083 40.996 39.000 -0.145 0.000 1.211 360 F HN 0.219 nan 8.300 nan 0.000 0.446 361 T N 3.620 118.220 114.554 0.077 0.000 2.799 361 T HA 0.521 4.871 4.350 -0.000 0.000 0.286 361 T C -0.991 173.628 174.700 -0.134 0.000 0.973 361 T CA -0.201 61.933 62.100 0.056 0.000 1.035 361 T CB 0.155 69.048 68.868 0.041 0.000 0.932 361 T HN 0.199 nan 8.240 nan 0.000 0.469 362 F N 2.933 122.924 119.950 0.069 0.000 2.427 362 F HA 0.537 5.064 4.527 -0.000 0.000 0.348 362 F C 0.159 175.955 175.800 -0.006 0.000 1.125 362 F CA -0.963 57.052 58.000 0.026 0.000 0.989 362 F CB 1.053 40.062 39.000 0.015 0.000 1.165 362 F HN 0.350 nan 8.300 nan 0.000 0.442 363 I N 3.917 124.566 120.570 0.132 0.000 2.354 363 I HA 0.389 4.559 4.170 -0.000 0.000 0.286 363 I C -0.110 176.050 176.117 0.072 0.000 1.007 363 I CA -0.195 61.145 61.300 0.068 0.000 1.167 363 I CB 1.225 39.242 38.000 0.029 0.000 1.320 363 I HN 0.662 nan 8.210 nan 0.000 0.458 364 T N 0.558 115.143 114.554 0.052 0.000 2.831 364 T HA 0.428 4.778 4.350 -0.000 0.000 0.287 364 T C -0.359 174.347 174.700 0.009 0.000 1.070 364 T CA -0.707 61.416 62.100 0.039 0.000 1.010 364 T CB 2.088 70.983 68.868 0.045 0.000 1.264 364 T HN 0.587 nan 8.240 nan 0.000 0.532 365 D N 0.105 120.510 120.400 0.008 0.000 3.293 365 D HA -0.135 4.505 4.640 -0.000 0.000 0.252 365 D C -0.780 175.521 176.300 0.002 0.000 1.073 365 D CA 0.041 54.042 54.000 0.001 0.000 0.957 365 D CB -1.243 39.553 40.800 -0.007 0.000 0.987 365 D HN 0.825 nan 8.370 nan 0.000 0.422 366 c N 3.936 122.539 118.600 0.005 0.000 2.394 366 c HA 0.240 4.810 4.570 -0.000 0.000 0.362 366 c C 1.627 175.719 174.090 0.003 0.000 1.268 366 c CA -1.005 55.327 56.329 0.004 0.000 1.828 366 c CB 1.073 43.586 42.510 0.006 0.000 2.442 366 c HN 0.237 nan 8.230 nan 0.000 0.549 367 K N 1.401 121.802 120.400 0.002 0.000 2.574 367 K HA -0.020 4.300 4.320 -0.000 0.000 0.193 367 K C 0.177 176.778 176.600 0.002 0.000 1.035 367 K CA 0.789 57.078 56.287 0.002 0.000 0.982 367 K CB -0.193 32.308 32.500 0.001 0.000 0.795 367 K HN 0.687 nan 8.250 nan 0.000 0.491 368 D N -0.133 120.268 120.400 0.002 0.000 2.364 368 D HA 0.185 4.825 4.640 -0.000 0.000 0.251 368 D C -2.316 173.985 176.300 0.003 0.000 1.282 368 D CA -1.933 52.068 54.000 0.002 0.000 0.927 368 D CB 1.573 42.374 40.800 0.002 0.000 1.267 368 D HN -0.214 nan 8.370 nan 0.000 0.531 369 P HA -0.047 nan 4.420 nan 0.000 0.223 369 P C 1.118 178.419 177.300 0.003 0.000 1.151 369 P CA 0.627 63.729 63.100 0.003 0.000 0.787 369 P CB 0.546 32.247 31.700 0.003 0.000 0.788 370 K N -0.430 119.971 120.400 0.002 0.000 2.442 370 K HA 0.075 4.395 4.320 -0.000 0.000 0.198 370 K C 1.688 178.289 176.600 0.002 0.000 1.042 370 K CA 0.761 57.049 56.287 0.002 0.000 0.958 370 K CB -0.849 31.651 32.500 0.001 0.000 0.766 370 K HN 0.012 nan 8.250 nan 0.000 0.474 371 A N -1.143 121.678 122.820 0.002 0.000 2.220 371 A HA 0.136 4.456 4.320 -0.000 0.000 0.211 371 A C 0.297 177.883 177.584 0.003 0.000 1.176 371 A CA -0.100 51.938 52.037 0.002 0.000 0.834 371 A CB 0.118 19.119 19.000 0.002 0.000 0.868 371 A HN 0.235 nan 8.150 nan 0.000 0.488 372 c N 0.356 118.959 118.600 0.004 0.000 2.411 372 c HA 0.669 5.239 4.570 -0.000 0.000 0.330 372 c C 0.924 175.018 174.090 0.006 0.000 1.224 372 c CA -0.256 56.076 56.329 0.006 0.000 1.770 372 c CB 1.122 43.637 42.510 0.009 0.000 2.297 372 c HN 0.588 nan 8.230 nan 0.000 0.507 373 T N 0.417 114.974 114.554 0.005 0.000 2.881 373 T HA 0.679 5.029 4.350 -0.000 0.000 0.278 373 T C -0.252 174.453 174.700 0.007 0.000 0.982 373 T CA -0.464 61.638 62.100 0.004 0.000 0.989 373 T CB 0.412 69.281 68.868 0.001 0.000 1.058 373 T HN 0.335 nan 8.240 nan 0.000 0.529 374 I N 2.039 122.612 120.570 0.006 0.000 2.575 374 I HA 0.236 4.406 4.170 -0.000 0.000 0.285 374 I C 1.043 177.166 176.117 0.010 0.000 1.085 374 I CA -0.140 61.164 61.300 0.008 0.000 1.403 374 I CB 0.095 38.098 38.000 0.004 0.000 1.409 374 I HN 0.659 nan 8.210 nan 0.000 0.557 375 L N 4.417 125.651 121.223 0.018 0.000 2.453 375 L HA 0.391 4.731 4.340 -0.000 0.000 0.190 375 L C 0.314 177.194 176.870 0.017 0.000 1.093 375 L CA 0.458 55.313 54.840 0.026 0.000 0.834 375 L CB 0.000 42.099 42.059 0.067 0.000 1.090 375 L HN 0.404 nan 8.230 nan 0.000 0.489 376 L N -1.467 119.764 121.223 0.014 0.000 2.250 376 L HA 0.569 4.909 4.340 -0.000 0.000 0.252 376 L C -0.698 176.170 176.870 -0.002 0.000 1.054 376 L CA -0.766 54.075 54.840 0.002 0.000 0.856 376 L CB 2.170 44.226 42.059 -0.003 0.000 1.443 376 L HN -0.039 nan 8.230 nan 0.000 0.427 377 R N 0.000 120.496 120.500 -0.006 0.000 2.786 377 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 377 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 377 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 377 R HN 0.000 nan 8.270 nan 0.000 0.535