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 1ixm_1_B DATA FIRST_RESID 211 DATA SEQUENCE NISDTALTNE LIHLLGHSRH DWMNKLQLIK GNLSLQKYDR VFEMIEEMVI DATA SEQUENCE DAKHESKLSN LKTPHLAFDF LTFNWKTHYM TLEYEVLGEI KDLSAYDQKL DATA SEQUENCE AKLMRKLFHL FDQAVSRESE NHLTVSLQTD HPDRQLILYL DFHGAFADPS DATA SEQUENCE AFDDIXXXXX XXVDIMRFEI TSHECLIEIG LD 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 211 N HA 0.000 nan 4.740 nan 0.000 0.220 211 N C 0.000 175.507 175.510 -0.005 0.000 1.280 211 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 211 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 212 I N 0.128 120.695 120.570 -0.006 0.000 2.529 212 I HA 0.865 5.035 4.170 -0.000 0.000 0.284 212 I C 1.318 177.434 176.117 -0.003 0.000 1.082 212 I CA -0.096 61.200 61.300 -0.007 0.000 1.406 212 I CB 0.165 38.159 38.000 -0.010 0.000 1.405 212 I HN 1.591 nan 8.210 nan 0.000 0.548 213 S N 3.361 119.060 115.700 -0.002 0.000 2.414 213 S HA 0.450 4.919 4.470 -0.000 0.000 0.290 213 S C 1.262 175.864 174.600 0.004 0.000 1.160 213 S CA 0.268 58.469 58.200 0.001 0.000 1.069 213 S CB -0.746 62.455 63.200 0.002 0.000 1.012 213 S HN 1.534 nan 8.310 nan 0.000 0.510 214 D N 2.482 122.886 120.400 0.006 0.000 2.265 214 D HA 0.056 4.695 4.640 -0.000 0.000 0.208 214 D C 1.890 178.197 176.300 0.012 0.000 0.977 214 D CA 2.218 56.224 54.000 0.010 0.000 0.871 214 D CB -1.128 39.678 40.800 0.009 0.000 0.925 214 D HN 0.826 nan 8.370 nan 0.000 0.485 215 T N -0.882 113.678 114.554 0.009 0.000 2.821 215 T HA 0.341 4.691 4.350 -0.000 0.000 0.267 215 T C 2.454 177.161 174.700 0.012 0.000 1.046 215 T CA 2.477 64.582 62.100 0.010 0.000 1.139 215 T CB -0.299 68.573 68.868 0.007 0.000 0.871 215 T HN 0.586 nan 8.240 nan 0.000 0.454 216 A N 0.551 123.378 122.820 0.011 0.000 1.874 216 A HA 0.297 4.617 4.320 -0.000 0.000 0.214 216 A C 2.406 180.004 177.584 0.024 0.000 1.189 216 A CA 1.489 53.534 52.037 0.014 0.000 0.615 216 A CB -0.687 18.317 19.000 0.007 0.000 0.830 216 A HN 0.483 nan 8.150 nan 0.000 0.443 217 L N -0.004 121.232 121.223 0.021 0.000 2.042 217 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 217 L C 2.453 179.349 176.870 0.044 0.000 1.076 217 L CA 2.754 57.613 54.840 0.031 0.000 0.749 217 L CB -0.896 41.176 42.059 0.021 0.000 0.893 217 L HN 0.388 nan 8.230 nan 0.000 0.432 218 T N -0.052 114.523 114.554 0.034 0.000 2.643 218 T HA -0.193 4.157 4.350 -0.000 0.000 0.264 218 T C 1.937 176.665 174.700 0.046 0.000 1.045 218 T CA 1.867 63.989 62.100 0.036 0.000 1.155 218 T CB -1.073 67.810 68.868 0.025 0.000 0.863 218 T HN 0.680 nan 8.240 nan 0.000 0.420 219 N N 1.050 119.773 118.700 0.040 0.000 2.149 219 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 219 N C 1.858 177.413 175.510 0.075 0.000 1.019 219 N CA 1.795 54.871 53.050 0.043 0.000 0.857 219 N CB -0.658 37.843 38.487 0.023 0.000 0.997 219 N HN 0.658 nan 8.380 nan 0.000 0.426 220 E N -1.056 119.197 120.200 0.088 0.000 2.122 220 E HA 0.059 4.409 4.350 -0.000 0.000 0.190 220 E C 2.027 178.738 176.600 0.185 0.000 0.977 220 E CA 0.373 56.864 56.400 0.151 0.000 0.820 220 E CB -0.028 29.759 29.700 0.144 0.000 0.770 220 E HN 0.459 nan 8.360 nan 0.000 0.462 221 L N 1.327 122.630 121.223 0.135 0.000 2.043 221 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 221 L C 1.955 178.884 176.870 0.097 0.000 1.075 221 L CA 1.597 56.512 54.840 0.125 0.000 0.752 221 L CB -0.211 41.901 42.059 0.089 0.000 0.891 221 L HN 0.155 nan 8.230 nan 0.000 0.432 222 I N -1.568 119.049 120.570 0.078 0.000 2.315 222 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 222 I C 2.521 178.657 176.117 0.033 0.000 1.117 222 I CA 1.344 62.670 61.300 0.043 0.000 1.404 222 I CB -0.654 37.367 38.000 0.035 0.000 1.071 222 I HN 0.458 nan 8.210 nan 0.000 0.419 223 H N 1.565 120.627 119.070 -0.013 0.000 2.326 223 H HA -0.090 4.466 4.556 -0.000 0.000 0.301 223 H C 2.303 177.595 175.328 -0.059 0.000 1.081 223 H CA 1.511 57.531 56.048 -0.047 0.000 1.334 223 H CB 0.190 29.971 29.762 0.032 0.000 1.385 223 H HN 0.264 nan 8.280 nan 0.000 0.504 224 L N 0.473 121.751 121.223 0.091 0.000 2.044 224 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 224 L C 2.835 179.607 176.870 -0.164 0.000 1.075 224 L CA 0.512 55.371 54.840 0.033 0.000 0.747 224 L CB -0.355 41.884 42.059 0.301 0.000 0.903 224 L HN 0.249 nan 8.230 nan 0.000 0.435 225 L N -0.205 120.986 121.223 -0.055 0.000 2.261 225 L HA -0.141 4.199 4.340 -0.000 0.000 0.216 225 L C 2.545 179.315 176.870 -0.166 0.000 1.114 225 L CA 1.021 55.816 54.840 -0.076 0.000 0.777 225 L CB -1.099 40.950 42.059 -0.016 0.000 0.910 225 L HN 0.340 nan 8.230 nan 0.000 0.440 226 G N -0.973 107.679 108.800 -0.246 0.000 2.404 226 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.215 226 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.215 226 G C 1.212 175.861 174.900 -0.417 0.000 1.174 226 G CA 0.561 45.475 45.100 -0.311 0.000 0.780 226 G HN 0.405 nan 8.290 nan 0.000 0.537 227 H N 0.469 119.157 119.070 -0.636 0.000 2.326 227 H HA 0.099 4.654 4.556 -0.001 0.000 0.301 227 H C 3.245 178.091 175.328 -0.803 0.000 1.081 227 H CA 1.395 56.873 56.048 -0.950 0.000 1.334 227 H CB 0.016 28.692 29.762 -1.809 0.000 1.385 227 H HN 0.458 nan 8.280 nan 0.000 0.504 228 S N 1.091 116.444 115.700 -0.577 0.000 2.383 228 S HA -0.242 4.228 4.470 -0.000 0.000 0.229 228 S C 2.122 176.705 174.600 -0.028 0.000 1.030 228 S CA 1.621 59.771 58.200 -0.083 0.000 1.002 228 S CB -0.446 62.793 63.200 0.065 0.000 0.829 228 S HN 0.335 nan 8.310 nan 0.000 0.467 229 R N -0.366 120.087 120.500 -0.079 0.000 2.092 229 R HA -0.142 4.198 4.340 -0.000 0.000 0.231 229 R C 2.223 178.512 176.300 -0.018 0.000 1.119 229 R CA 1.339 57.415 56.100 -0.040 0.000 0.970 229 R CB -0.425 29.841 30.300 -0.057 0.000 0.864 229 R HN 0.761 nan 8.270 nan 0.000 0.440 230 H N 0.245 119.246 119.070 -0.115 0.000 2.387 230 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 230 H C 0.888 176.200 175.328 -0.026 0.000 1.090 230 H CA 1.905 57.905 56.048 -0.079 0.000 1.332 230 H CB 0.232 29.931 29.762 -0.104 0.000 1.386 230 H HN 0.287 nan 8.280 nan 0.000 0.516 231 D N -0.518 119.920 120.400 0.064 0.000 2.084 231 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 231 D C 2.651 178.956 176.300 0.008 0.000 0.985 231 D CA 1.707 55.753 54.000 0.077 0.000 0.826 231 D CB -1.250 39.672 40.800 0.202 0.000 0.978 231 D HN 0.625 nan 8.370 nan 0.000 0.456 232 W N 1.344 122.655 121.300 0.018 0.000 2.342 232 W HA -0.146 4.513 4.660 -0.000 0.000 0.297 232 W C 2.310 178.805 176.519 -0.041 0.000 1.213 232 W CA 1.132 58.477 57.345 0.001 0.000 1.251 232 W CB -0.972 28.495 29.460 0.011 0.000 1.136 232 W HN -0.105 nan 8.180 nan 0.000 0.526 233 M N 1.536 121.087 119.600 -0.082 0.000 2.064 233 M HA -0.073 4.407 4.480 -0.000 0.000 0.260 233 M C 2.105 178.326 176.300 -0.131 0.000 1.073 233 M CA 1.734 56.967 55.300 -0.111 0.000 1.124 233 M CB -2.312 30.195 32.600 -0.155 0.000 1.326 233 M HN 0.563 nan 8.290 nan 0.000 0.410 234 N N 0.601 119.182 118.700 -0.198 0.000 2.334 234 N HA -0.202 4.538 4.740 -0.000 0.000 0.187 234 N C 1.950 177.415 175.510 -0.075 0.000 1.016 234 N CA 1.889 54.844 53.050 -0.157 0.000 0.879 234 N CB -0.588 37.792 38.487 -0.179 0.000 0.965 234 N HN 0.507 nan 8.380 nan 0.000 0.438 235 K N -0.519 119.849 120.400 -0.053 0.000 2.044 235 K HA 0.297 4.616 4.320 -0.000 0.000 0.204 235 K C 2.064 178.643 176.600 -0.034 0.000 1.045 235 K CA 0.445 56.715 56.287 -0.029 0.000 0.951 235 K CB -0.095 32.399 32.500 -0.010 0.000 0.738 235 K HN 0.332 nan 8.250 nan 0.000 0.443 236 L N 1.045 122.245 121.223 -0.039 0.000 2.042 236 L HA -0.314 4.026 4.340 -0.000 0.000 0.210 236 L C 3.089 179.934 176.870 -0.042 0.000 1.076 236 L CA 1.988 56.805 54.840 -0.039 0.000 0.749 236 L CB -0.911 41.124 42.059 -0.040 0.000 0.893 236 L HN 0.401 nan 8.230 nan 0.000 0.432 237 Q N 0.083 119.854 119.800 -0.049 0.000 2.096 237 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 237 Q C 2.394 178.371 176.000 -0.037 0.000 0.982 237 Q CA 2.706 58.482 55.803 -0.046 0.000 0.850 237 Q CB -1.673 27.032 28.738 -0.055 0.000 0.901 237 Q HN 0.561 nan 8.270 nan 0.000 0.422 238 L N -0.085 121.117 121.223 -0.035 0.000 2.083 238 L HA 0.050 4.389 4.340 -0.000 0.000 0.209 238 L C 2.818 179.672 176.870 -0.027 0.000 1.083 238 L CA 2.216 57.039 54.840 -0.027 0.000 0.752 238 L CB -1.182 40.863 42.059 -0.023 0.000 0.899 238 L HN 0.662 nan 8.230 nan 0.000 0.433 239 I N -0.869 119.682 120.570 -0.032 0.000 2.179 239 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 239 I C 2.772 178.864 176.117 -0.041 0.000 1.088 239 I CA 2.148 63.426 61.300 -0.038 0.000 1.357 239 I CB -0.333 37.641 38.000 -0.043 0.000 1.051 239 I HN 0.530 nan 8.210 nan 0.000 0.409 240 K N 1.073 121.450 120.400 -0.039 0.000 2.057 240 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 240 K C 2.136 178.717 176.600 -0.031 0.000 1.050 240 K CA 1.544 57.809 56.287 -0.037 0.000 0.935 240 K CB -0.382 32.097 32.500 -0.035 0.000 0.715 240 K HN 0.356 nan 8.250 nan 0.000 0.439 241 G N 0.496 109.279 108.800 -0.027 0.000 2.459 241 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.217 241 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.217 241 G C 1.275 176.163 174.900 -0.020 0.000 1.183 241 G CA 1.288 46.375 45.100 -0.022 0.000 0.776 241 G HN 0.550 nan 8.290 nan 0.000 0.552 242 N N -0.149 118.539 118.700 -0.020 0.000 2.412 242 N HA 0.151 4.891 4.740 -0.000 0.000 0.184 242 N C 2.091 177.590 175.510 -0.019 0.000 1.101 242 N CA 0.790 53.831 53.050 -0.015 0.000 0.881 242 N CB -0.068 38.413 38.487 -0.010 0.000 0.969 242 N HN 0.240 nan 8.380 nan 0.000 0.459 243 L N 0.658 121.864 121.223 -0.029 0.000 2.095 243 L HA 0.355 4.694 4.340 -0.000 0.000 0.204 243 L C 2.855 179.709 176.870 -0.027 0.000 1.080 243 L CA 2.066 56.884 54.840 -0.037 0.000 0.759 243 L CB -1.059 40.970 42.059 -0.051 0.000 0.914 243 L HN 0.469 nan 8.230 nan 0.000 0.439 244 S N -0.811 114.875 115.700 -0.024 0.000 2.547 244 S HA 0.027 4.497 4.470 -0.000 0.000 0.235 244 S C 1.471 176.063 174.600 -0.013 0.000 0.980 244 S CA 0.998 59.187 58.200 -0.019 0.000 0.941 244 S CB -0.657 62.532 63.200 -0.019 0.000 0.763 244 S HN 0.398 nan 8.310 nan 0.000 0.532 245 L N 0.812 122.028 121.223 -0.012 0.000 3.062 245 L HA 0.243 4.583 4.340 -0.000 0.000 0.255 245 L C -0.285 176.583 176.870 -0.003 0.000 1.274 245 L CA -0.375 54.461 54.840 -0.007 0.000 1.047 245 L CB -0.278 41.777 42.059 -0.006 0.000 1.402 245 L HN 0.258 nan 8.230 nan 0.000 0.550 246 Q N 1.853 121.651 119.800 -0.004 0.000 2.407 246 Q HA -0.211 4.129 4.340 -0.000 0.000 0.367 246 Q C -0.404 175.603 176.000 0.010 0.000 1.337 246 Q CA 0.916 56.719 55.803 0.001 0.000 1.105 246 Q CB -0.884 27.856 28.738 0.004 0.000 1.242 246 Q HN 0.505 nan 8.270 nan 0.000 0.311 247 K N -0.301 120.107 120.400 0.013 0.000 3.088 247 K HA 0.170 4.490 4.320 -0.000 0.000 0.193 247 K C 0.671 177.301 176.600 0.050 0.000 1.176 247 K CA 0.315 56.620 56.287 0.029 0.000 0.907 247 K CB -0.028 32.484 32.500 0.020 0.000 1.139 247 K HN 0.437 nan 8.250 nan 0.000 0.597 248 Y N 0.327 120.675 120.300 0.080 0.000 2.293 248 Y HA -0.262 4.288 4.550 -0.000 0.000 0.291 248 Y C 2.038 178.150 175.900 0.353 0.000 1.137 248 Y CA 2.245 60.431 58.100 0.143 0.000 1.202 248 Y CB -1.180 37.408 38.460 0.214 0.000 0.990 248 Y HN 0.617 nan 8.280 nan 0.000 0.537 249 D N -0.026 120.520 120.400 0.244 0.000 2.106 249 D HA -0.253 4.386 4.640 -0.000 0.000 0.191 249 D C 2.237 178.641 176.300 0.174 0.000 0.997 249 D CA 1.681 55.789 54.000 0.180 0.000 0.834 249 D CB -0.766 40.075 40.800 0.069 0.000 0.956 249 D HN 0.606 nan 8.370 nan 0.000 0.448 250 R N -0.697 119.869 120.500 0.110 0.000 2.115 250 R HA -0.020 4.320 4.340 -0.000 0.000 0.230 250 R C 2.510 178.859 176.300 0.083 0.000 1.111 250 R CA 1.030 57.176 56.100 0.076 0.000 0.976 250 R CB -0.227 30.096 30.300 0.038 0.000 0.870 250 R HN 0.372 nan 8.270 nan 0.000 0.445 251 V N 0.273 120.235 119.914 0.080 0.000 2.427 251 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 251 V C 1.694 177.810 176.094 0.036 0.000 1.051 251 V CA 1.637 63.941 62.300 0.006 0.000 1.048 251 V CB -0.390 31.376 31.823 -0.095 0.000 0.666 251 V HN 0.232 nan 8.190 nan 0.000 0.456 252 F N 0.503 120.447 119.950 -0.010 0.000 2.186 252 F HA -0.120 4.406 4.527 -0.000 0.000 0.299 252 F C 2.609 178.403 175.800 -0.010 0.000 1.090 252 F CA 1.327 59.321 58.000 -0.009 0.000 1.307 252 F CB -1.014 37.981 39.000 -0.008 0.000 1.019 252 F HN 0.048 nan 8.300 nan 0.000 0.489 253 E N 0.029 120.349 120.200 0.200 0.000 2.058 253 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 253 E C 2.283 178.922 176.600 0.066 0.000 0.997 253 E CA 1.510 57.967 56.400 0.095 0.000 0.801 253 E CB -0.674 29.061 29.700 0.059 0.000 0.746 253 E HN 0.512 nan 8.360 nan 0.000 0.450 254 M N -0.740 118.894 119.600 0.056 0.000 2.117 254 M HA -0.087 4.393 4.480 -0.000 0.000 0.262 254 M C 2.295 178.609 176.300 0.023 0.000 1.065 254 M CA 1.573 56.889 55.300 0.027 0.000 1.114 254 M CB -0.254 32.353 32.600 0.012 0.000 1.361 254 M HN 0.230 nan 8.290 nan 0.000 0.408 255 I N -0.680 119.909 120.570 0.032 0.000 2.202 255 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 255 I C 2.368 178.505 176.117 0.034 0.000 1.091 255 I CA 1.203 62.517 61.300 0.023 0.000 1.368 255 I CB -0.376 37.632 38.000 0.014 0.000 1.058 255 I HN 0.177 nan 8.210 nan 0.000 0.410 256 E N 0.203 120.437 120.200 0.057 0.000 2.085 256 E HA -0.299 4.051 4.350 -0.000 0.000 0.194 256 E C 1.930 178.544 176.600 0.023 0.000 0.994 256 E CA 1.414 57.840 56.400 0.044 0.000 0.801 256 E CB -0.457 29.275 29.700 0.054 0.000 0.743 256 E HN 0.628 nan 8.360 nan 0.000 0.453 257 E N -0.298 119.915 120.200 0.022 0.000 2.072 257 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 257 E C 2.223 178.828 176.600 0.007 0.000 0.985 257 E CA 1.268 57.676 56.400 0.013 0.000 0.801 257 E CB -0.188 29.517 29.700 0.009 0.000 0.750 257 E HN 0.370 nan 8.360 nan 0.000 0.452 258 M N 0.272 119.877 119.600 0.008 0.000 2.159 258 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 258 M C 2.283 178.583 176.300 0.001 0.000 1.063 258 M CA 0.981 56.283 55.300 0.005 0.000 1.110 258 M CB 0.081 32.685 32.600 0.006 0.000 1.374 258 M HN 0.069 nan 8.290 nan 0.000 0.411 259 V N 0.465 120.379 119.914 -0.001 0.000 2.358 259 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 259 V C 2.159 178.230 176.094 -0.039 0.000 1.047 259 V CA 1.658 63.951 62.300 -0.011 0.000 1.035 259 V CB -0.525 31.296 31.823 -0.003 0.000 0.658 259 V HN 0.414 nan 8.190 nan 0.000 0.452 260 I N 0.443 120.991 120.570 -0.037 0.000 2.087 260 I HA -0.330 3.840 4.170 -0.000 0.000 0.240 260 I C 2.336 178.402 176.117 -0.085 0.000 1.054 260 I CA 2.105 63.364 61.300 -0.068 0.000 1.311 260 I CB -0.524 37.478 38.000 0.004 0.000 1.024 260 I HN 0.341 nan 8.210 nan 0.000 0.402 261 D N 0.742 121.140 120.400 -0.003 0.000 2.182 261 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 261 D C 2.072 178.359 176.300 -0.022 0.000 0.986 261 D CA 1.499 55.502 54.000 0.005 0.000 0.847 261 D CB -0.225 40.560 40.800 -0.025 0.000 0.942 261 D HN 0.426 nan 8.370 nan 0.000 0.467 262 A N 0.428 123.236 122.820 -0.021 0.000 2.067 262 A HA 0.032 4.351 4.320 -0.000 0.000 0.217 262 A C 2.232 179.811 177.584 -0.009 0.000 1.156 262 A CA 1.692 53.732 52.037 0.005 0.000 0.683 262 A CB -0.489 18.520 19.000 0.014 0.000 0.808 262 A HN 0.282 nan 8.150 nan 0.000 0.455 263 K N -0.847 119.500 120.400 -0.089 0.000 2.155 263 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 263 K C 1.859 178.374 176.600 -0.141 0.000 1.052 263 K CA 1.476 57.678 56.287 -0.140 0.000 0.948 263 K CB -0.941 31.410 32.500 -0.247 0.000 0.728 263 K HN 0.707 nan 8.250 nan 0.000 0.448 264 H N -0.283 118.817 119.070 0.050 0.000 2.436 264 H HA 0.022 4.577 4.556 -0.000 0.000 0.294 264 H C 2.001 177.455 175.328 0.209 0.000 1.048 264 H CA 1.412 57.520 56.048 0.100 0.000 1.353 264 H CB 0.240 30.024 29.762 0.037 0.000 1.414 264 H HN 0.727 nan 8.280 nan 0.000 0.536 265 E N 0.643 121.005 120.200 0.269 0.000 2.150 265 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 265 E C 2.497 179.229 176.600 0.220 0.000 0.985 265 E CA 1.022 57.621 56.400 0.332 0.000 0.814 265 E CB 0.140 29.962 29.700 0.204 0.000 0.752 265 E HN 0.507 nan 8.360 nan 0.000 0.466 266 S N 1.035 116.820 115.700 0.142 0.000 2.368 266 S HA -0.168 4.301 4.470 -0.000 0.000 0.224 266 S C 1.895 176.554 174.600 0.098 0.000 1.029 266 S CA 1.309 59.567 58.200 0.098 0.000 0.988 266 S CB -0.236 62.999 63.200 0.058 0.000 0.838 266 S HN 0.061 nan 8.310 nan 0.000 0.462 267 K N 0.073 120.543 120.400 0.117 0.000 2.026 267 K HA -0.009 4.311 4.320 -0.000 0.000 0.208 267 K C 1.997 178.663 176.600 0.110 0.000 1.048 267 K CA 1.326 57.684 56.287 0.117 0.000 0.929 267 K CB -0.401 32.196 32.500 0.161 0.000 0.713 267 K HN 0.371 nan 8.250 nan 0.000 0.439 268 L N 1.246 122.557 121.223 0.147 0.000 2.127 268 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 268 L C 2.021 178.902 176.870 0.018 0.000 1.089 268 L CA 1.591 56.463 54.840 0.053 0.000 0.757 268 L CB -0.207 41.870 42.059 0.031 0.000 0.899 268 L HN 0.019 nan 8.230 nan 0.000 0.434 269 S N -0.890 114.849 115.700 0.065 0.000 2.371 269 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 269 S C 1.611 176.234 174.600 0.038 0.000 1.029 269 S CA 1.355 59.587 58.200 0.054 0.000 0.978 269 S CB -0.366 62.881 63.200 0.079 0.000 0.833 269 S HN 0.608 nan 8.310 nan 0.000 0.466 270 N N 1.068 119.795 118.700 0.044 0.000 2.314 270 N HA 0.275 5.015 4.740 -0.000 0.000 0.200 270 N C 0.941 176.468 175.510 0.028 0.000 1.135 270 N CA -0.012 53.059 53.050 0.036 0.000 0.835 270 N CB -0.156 38.355 38.487 0.041 0.000 0.989 270 N HN 0.390 nan 8.380 nan 0.000 0.478 271 L N 0.285 121.520 121.223 0.020 0.000 2.627 271 L HA 0.189 4.529 4.340 -0.000 0.000 0.233 271 L C 0.578 177.454 176.870 0.010 0.000 1.144 271 L CA 0.224 55.072 54.840 0.013 0.000 0.892 271 L CB -0.294 41.761 42.059 -0.008 0.000 1.039 271 L HN 0.114 nan 8.230 nan 0.000 0.442 272 K N -0.265 120.140 120.400 0.009 0.000 3.020 272 K HA -0.179 4.141 4.320 -0.000 0.000 0.266 272 K C 0.470 177.069 176.600 -0.002 0.000 1.067 272 K CA 1.211 57.502 56.287 0.005 0.000 0.780 272 K CB -2.564 29.944 32.500 0.013 0.000 1.220 272 K HN 0.515 nan 8.250 nan 0.000 0.483 273 T N -3.701 110.842 114.554 -0.018 0.000 3.262 273 T HA 0.441 4.791 4.350 -0.000 0.000 0.374 273 T C -0.698 173.976 174.700 -0.043 0.000 1.504 273 T CA -0.634 61.450 62.100 -0.027 0.000 1.158 273 T CB 1.716 70.549 68.868 -0.059 0.000 1.157 273 T HN 0.032 nan 8.240 nan 0.000 0.644 274 P HA -0.226 nan 4.420 nan 0.000 0.215 274 P C 1.606 178.829 177.300 -0.130 0.000 1.163 274 P CA 1.573 64.602 63.100 -0.118 0.000 0.894 274 P CB -0.363 31.202 31.700 -0.225 0.000 0.791 275 H N -2.407 116.681 119.070 0.030 0.000 2.436 275 H HA -0.003 4.553 4.556 -0.000 0.000 0.294 275 H C 2.284 177.650 175.328 0.063 0.000 1.048 275 H CA 1.365 57.459 56.048 0.076 0.000 1.353 275 H CB -0.451 29.339 29.762 0.047 0.000 1.414 275 H HN 0.175 nan 8.280 nan 0.000 0.536 276 L N 1.021 122.273 121.223 0.049 0.000 2.027 276 L HA -0.033 4.307 4.340 -0.000 0.000 0.206 276 L C 2.548 179.252 176.870 -0.276 0.000 1.074 276 L CA 1.768 56.494 54.840 -0.190 0.000 0.745 276 L CB -0.755 41.100 42.059 -0.339 0.000 0.898 276 L HN 0.123 nan 8.230 nan 0.000 0.433 277 A N -0.877 121.837 122.820 -0.176 0.000 1.883 277 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 277 A C 2.252 179.848 177.584 0.021 0.000 1.186 277 A CA 1.955 53.916 52.037 -0.126 0.000 0.624 277 A CB -1.222 17.759 19.000 -0.033 0.000 0.822 277 A HN 0.510 nan 8.150 nan 0.000 0.444 278 F N 1.378 121.318 119.950 -0.017 0.000 2.026 278 F HA -0.215 4.312 4.527 -0.000 0.000 0.296 278 F C 1.984 177.844 175.800 0.100 0.000 1.133 278 F CA 2.298 60.325 58.000 0.045 0.000 1.188 278 F CB -0.393 38.642 39.000 0.060 0.000 0.968 278 F HN 0.274 nan 8.300 nan 0.000 0.476 279 D N -0.347 120.214 120.400 0.267 0.000 2.190 279 D HA -0.220 4.420 4.640 -0.000 0.000 0.200 279 D C 2.251 178.728 176.300 0.295 0.000 0.992 279 D CA 1.387 55.557 54.000 0.283 0.000 0.854 279 D CB -0.516 40.534 40.800 0.418 0.000 0.936 279 D HN 0.246 nan 8.370 nan 0.000 0.462 280 F N 0.540 120.439 119.950 -0.084 0.000 2.234 280 F HA 0.057 4.583 4.527 -0.001 0.000 0.296 280 F C 2.371 178.053 175.800 -0.197 0.000 1.089 280 F CA 0.296 58.174 58.000 -0.204 0.000 1.343 280 F CB -0.672 37.982 39.000 -0.577 0.000 1.040 280 F HN -0.069 nan 8.300 nan 0.000 0.498 281 L N -0.683 120.464 121.223 -0.128 0.000 2.044 281 L HA -0.144 4.196 4.340 -0.000 0.000 0.205 281 L C 2.413 178.767 176.870 -0.859 0.000 1.075 281 L CA 1.829 56.464 54.840 -0.341 0.000 0.747 281 L CB -1.627 40.221 42.059 -0.352 0.000 0.903 281 L HN 0.164 nan 8.230 nan 0.000 0.435 282 T N -2.786 111.291 114.554 -0.795 0.000 3.113 282 T HA -0.146 4.204 4.350 -0.000 0.000 0.263 282 T C 1.625 176.044 174.700 -0.468 0.000 1.143 282 T CA 0.283 61.936 62.100 -0.744 0.000 1.090 282 T CB -0.561 67.974 68.868 -0.554 0.000 0.922 282 T HN 0.180 nan 8.240 nan 0.000 0.521 283 F N 3.398 123.072 119.950 -0.460 0.000 2.043 283 F HA -0.141 4.386 4.527 -0.001 0.000 0.297 283 F C 1.937 177.525 175.800 -0.353 0.000 1.121 283 F CA 1.735 59.506 58.000 -0.381 0.000 1.199 283 F CB -0.585 38.139 39.000 -0.461 0.000 0.968 283 F HN 0.122 nan 8.300 nan 0.000 0.478 284 N N -0.751 117.784 118.700 -0.275 0.000 2.520 284 N HA -0.152 4.588 4.740 -0.000 0.000 0.185 284 N C 1.432 176.856 175.510 -0.144 0.000 1.068 284 N CA 0.844 53.755 53.050 -0.232 0.000 0.911 284 N CB -0.442 37.975 38.487 -0.116 0.000 0.961 284 N HN 0.409 nan 8.380 nan 0.000 0.446 285 W N 0.584 121.708 121.300 -0.293 0.000 2.737 285 W HA 0.163 4.823 4.660 -0.001 0.000 0.262 285 W C 2.148 178.421 176.519 -0.411 0.000 1.282 285 W CA 0.705 57.779 57.345 -0.452 0.000 1.386 285 W CB -0.541 28.458 29.460 -0.767 0.000 1.099 285 W HN 0.124 nan 8.180 nan 0.000 0.621 286 K N -0.249 120.051 120.400 -0.167 0.000 2.425 286 K HA 0.405 4.724 4.320 -0.000 0.000 0.201 286 K C 0.853 177.294 176.600 -0.266 0.000 1.128 286 K CA 1.335 57.527 56.287 -0.158 0.000 1.000 286 K CB -0.602 31.845 32.500 -0.089 0.000 0.961 286 K HN 0.041 nan 8.250 nan 0.000 0.555 287 T N -0.702 113.544 114.554 -0.513 0.000 2.786 287 T HA 0.519 4.868 4.350 -0.000 0.000 0.283 287 T C 0.718 175.169 174.700 -0.416 0.000 0.992 287 T CA 0.203 61.981 62.100 -0.537 0.000 0.954 287 T CB 0.161 68.468 68.868 -0.935 0.000 0.934 287 T HN 0.681 nan 8.240 nan 0.000 0.440 288 H N 0.604 119.549 119.070 -0.208 0.000 2.547 288 H HA 0.312 4.867 4.556 -0.000 0.000 0.266 288 H C 2.036 177.324 175.328 -0.065 0.000 0.988 288 H CA 1.743 57.723 56.048 -0.114 0.000 1.147 288 H CB -1.276 28.451 29.762 -0.058 0.000 1.365 288 H HN 1.027 nan 8.280 nan 0.000 0.589 289 Y N 0.941 121.202 120.300 -0.065 0.000 2.165 289 Y HA 0.286 4.836 4.550 -0.000 0.000 0.286 289 Y C 1.266 177.225 175.900 0.098 0.000 1.155 289 Y CA 1.510 59.636 58.100 0.043 0.000 1.164 289 Y CB -0.238 38.277 38.460 0.092 0.000 0.978 289 Y HN 0.844 nan 8.280 nan 0.000 0.513 290 M N -2.371 117.287 119.600 0.097 0.000 2.790 290 M HA 0.640 5.120 4.480 -0.000 0.000 0.272 290 M C -0.707 175.644 176.300 0.085 0.000 1.168 290 M CA -0.330 55.023 55.300 0.087 0.000 0.829 290 M CB 1.111 33.788 32.600 0.129 0.000 1.675 290 M HN 0.428 nan 8.290 nan 0.000 0.505 291 T N 2.108 116.643 114.554 -0.032 0.000 2.733 291 T HA 0.583 4.933 4.350 -0.000 0.000 0.294 291 T C -0.581 173.919 174.700 -0.333 0.000 0.956 291 T CA -0.559 61.503 62.100 -0.064 0.000 0.987 291 T CB 0.362 69.246 68.868 0.026 0.000 0.920 291 T HN 0.614 nan 8.240 nan 0.000 0.470 292 L N 2.639 123.727 121.223 -0.225 0.000 2.452 292 L HA 0.659 4.999 4.340 -0.000 0.000 0.267 292 L C 0.233 176.886 176.870 -0.362 0.000 1.188 292 L CA 0.081 54.618 54.840 -0.506 0.000 0.821 292 L CB 1.039 42.636 42.059 -0.771 0.000 1.102 292 L HN 0.821 nan 8.230 nan 0.000 0.470 293 E N 2.198 122.198 120.200 -0.333 0.000 2.354 293 E HA 0.419 4.768 4.350 -0.000 0.000 0.283 293 E C -2.100 174.428 176.600 -0.121 0.000 0.938 293 E CA -0.652 55.617 56.400 -0.218 0.000 0.777 293 E CB 1.450 31.119 29.700 -0.053 0.000 1.222 293 E HN 0.517 nan 8.360 nan 0.000 0.423 294 Y N 0.327 120.576 120.300 -0.085 0.000 2.562 294 Y HA 0.670 5.220 4.550 -0.000 0.000 0.345 294 Y C -1.083 174.759 175.900 -0.097 0.000 1.045 294 Y CA -0.998 57.080 58.100 -0.037 0.000 1.028 294 Y CB 1.394 39.922 38.460 0.114 0.000 1.297 294 Y HN 0.323 nan 8.280 nan 0.000 0.463 295 E N 1.505 121.714 120.200 0.015 0.000 2.317 295 E HA 0.653 5.003 4.350 -0.000 0.000 0.270 295 E C -1.716 174.860 176.600 -0.040 0.000 0.885 295 E CA -1.366 54.808 56.400 -0.377 0.000 0.760 295 E CB 3.314 32.712 29.700 -0.502 0.000 1.227 295 E HN 0.455 nan 8.360 nan 0.000 0.434 296 V N 3.251 123.189 119.914 0.039 0.000 2.357 296 V HA 0.327 4.446 4.120 -0.000 0.000 0.284 296 V C -0.622 175.564 176.094 0.154 0.000 1.018 296 V CA -0.597 61.794 62.300 0.151 0.000 0.841 296 V CB 0.847 32.794 31.823 0.206 0.000 0.991 296 V HN 0.485 nan 8.190 nan 0.000 0.437 297 L N 5.213 126.502 121.223 0.110 0.000 2.298 297 L HA 0.929 5.269 4.340 -0.000 0.000 0.284 297 L C 0.580 177.510 176.870 0.099 0.000 1.013 297 L CA -0.215 54.690 54.840 0.109 0.000 0.824 297 L CB 1.407 43.526 42.059 0.099 0.000 1.221 297 L HN 0.884 nan 8.230 nan 0.000 0.418 298 G N 1.096 109.952 108.800 0.093 0.000 2.555 298 G HA2 0.175 4.135 3.960 -0.000 0.000 0.686 298 G HA3 0.175 4.135 3.960 -0.000 0.000 0.686 298 G C -0.497 174.445 174.900 0.070 0.000 1.275 298 G CA -0.421 44.724 45.100 0.074 0.000 0.871 298 G HN 0.837 nan 8.290 nan 0.000 0.603 299 E N -0.700 119.533 120.200 0.055 0.000 2.415 299 E HA 0.524 4.874 4.350 -0.000 0.000 0.262 299 E C 1.287 177.916 176.600 0.048 0.000 1.038 299 E CA 0.231 56.660 56.400 0.048 0.000 0.921 299 E CB 0.307 30.030 29.700 0.037 0.000 0.950 299 E HN 1.927 nan 8.360 nan 0.000 0.438 300 I N 1.808 122.406 120.570 0.047 0.000 2.813 300 I HA 0.298 4.468 4.170 -0.000 0.000 0.287 300 I C 0.676 176.814 176.117 0.036 0.000 1.196 300 I CA -0.224 61.102 61.300 0.044 0.000 1.421 300 I CB -0.195 37.830 38.000 0.043 0.000 1.365 300 I HN 0.737 nan 8.210 nan 0.000 0.591 301 K N 1.458 121.878 120.400 0.034 0.000 2.480 301 K HA 0.358 4.678 4.320 -0.000 0.000 0.258 301 K C -0.957 175.666 176.600 0.037 0.000 0.990 301 K CA -0.907 55.400 56.287 0.035 0.000 0.857 301 K CB 1.618 34.138 32.500 0.035 0.000 1.384 301 K HN 0.713 nan 8.250 nan 0.000 0.446 302 D N 2.561 122.987 120.400 0.043 0.000 2.422 302 D HA 0.126 4.765 4.640 -0.000 0.000 0.227 302 D C -0.179 176.168 176.300 0.078 0.000 1.190 302 D CA -0.038 53.989 54.000 0.046 0.000 0.905 302 D CB 0.348 41.169 40.800 0.035 0.000 1.034 302 D HN 0.384 nan 8.370 nan 0.000 0.507 303 L N 3.065 124.342 121.223 0.089 0.000 2.912 303 L HA 0.164 4.504 4.340 -0.000 0.000 0.240 303 L C 2.465 179.423 176.870 0.146 0.000 1.262 303 L CA -0.092 54.857 54.840 0.182 0.000 1.058 303 L CB -0.231 41.905 42.059 0.128 0.000 1.383 303 L HN 0.377 nan 8.230 nan 0.000 0.512 304 S N 1.409 117.147 115.700 0.064 0.000 2.380 304 S HA -0.265 4.205 4.470 -0.000 0.000 0.229 304 S C 2.185 176.779 174.600 -0.009 0.000 1.043 304 S CA 2.007 60.220 58.200 0.022 0.000 1.038 304 S CB -0.163 63.038 63.200 0.002 0.000 0.872 304 S HN 0.475 nan 8.310 nan 0.000 0.456 305 A N -0.931 121.846 122.820 -0.071 0.000 2.172 305 A HA 0.204 4.523 4.320 -0.000 0.000 0.216 305 A C 1.569 178.952 177.584 -0.335 0.000 1.154 305 A CA 1.186 53.087 52.037 -0.226 0.000 0.701 305 A CB -0.492 18.301 19.000 -0.346 0.000 0.789 305 A HN 0.669 nan 8.150 nan 0.000 0.465 306 Y N -1.812 118.477 120.300 -0.020 0.000 2.481 306 Y HA 0.108 4.658 4.550 -0.000 0.000 0.247 306 Y C 1.680 177.559 175.900 -0.034 0.000 1.151 306 Y CA -0.228 57.855 58.100 -0.028 0.000 1.238 306 Y CB 0.058 38.496 38.460 -0.037 0.000 1.179 306 Y HN 0.382 nan 8.280 nan 0.000 0.524 307 D N 1.068 121.528 120.400 0.100 0.000 2.116 307 D HA -0.263 4.377 4.640 -0.000 0.000 0.193 307 D C 2.306 178.642 176.300 0.060 0.000 0.998 307 D CA 2.289 56.327 54.000 0.063 0.000 0.836 307 D CB 0.176 41.012 40.800 0.060 0.000 0.951 307 D HN 0.382 nan 8.370 nan 0.000 0.449 308 Q N 0.206 120.035 119.800 0.048 0.000 2.079 308 Q HA -0.101 4.238 4.340 -0.000 0.000 0.200 308 Q C 2.322 178.327 176.000 0.009 0.000 0.974 308 Q CA 2.098 57.912 55.803 0.019 0.000 0.840 308 Q CB -1.157 27.582 28.738 0.002 0.000 0.898 308 Q HN 0.275 nan 8.270 nan 0.000 0.430 309 K N 0.068 120.486 120.400 0.030 0.000 1.985 309 K HA 0.024 4.344 4.320 -0.000 0.000 0.210 309 K C 2.362 178.971 176.600 0.014 0.000 1.047 309 K CA 1.263 57.571 56.287 0.034 0.000 0.932 309 K CB -0.943 31.609 32.500 0.087 0.000 0.716 309 K HN 0.658 nan 8.250 nan 0.000 0.439 310 L N 0.235 121.468 121.223 0.017 0.000 2.079 310 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 310 L C 2.837 179.663 176.870 -0.072 0.000 1.081 310 L CA 1.609 56.423 54.840 -0.044 0.000 0.752 310 L CB -0.632 41.382 42.059 -0.074 0.000 0.896 310 L HN 0.493 nan 8.230 nan 0.000 0.433 311 A N -0.066 122.729 122.820 -0.042 0.000 1.873 311 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 311 A C 2.317 179.884 177.584 -0.029 0.000 1.186 311 A CA 1.479 53.500 52.037 -0.026 0.000 0.616 311 A CB -0.287 18.726 19.000 0.022 0.000 0.823 311 A HN 0.290 nan 8.150 nan 0.000 0.442 312 K N -0.892 119.490 120.400 -0.030 0.000 2.148 312 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 312 K C 1.885 178.457 176.600 -0.046 0.000 1.050 312 K CA 1.111 57.381 56.287 -0.028 0.000 0.942 312 K CB -0.286 32.203 32.500 -0.018 0.000 0.724 312 K HN 0.398 nan 8.250 nan 0.000 0.446 313 L N 0.941 122.130 121.223 -0.058 0.000 2.005 313 L HA -0.147 4.192 4.340 -0.000 0.000 0.207 313 L C 2.064 178.849 176.870 -0.141 0.000 1.072 313 L CA 1.729 56.525 54.840 -0.073 0.000 0.744 313 L CB -0.366 41.655 42.059 -0.064 0.000 0.895 313 L HN 0.104 nan 8.230 nan 0.000 0.433 314 M N -0.541 118.936 119.600 -0.203 0.000 2.108 314 M HA -0.189 4.291 4.480 -0.000 0.000 0.261 314 M C 2.435 178.372 176.300 -0.605 0.000 1.066 314 M CA 1.567 56.587 55.300 -0.466 0.000 1.107 314 M CB -1.266 31.131 32.600 -0.338 0.000 1.356 314 M HN 0.291 nan 8.290 nan 0.000 0.406 315 R N 0.333 120.689 120.500 -0.239 0.000 2.096 315 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 315 R C 2.548 178.670 176.300 -0.296 0.000 1.127 315 R CA 2.030 58.036 56.100 -0.157 0.000 0.968 315 R CB -0.530 29.722 30.300 -0.081 0.000 0.861 315 R HN 0.495 nan 8.270 nan 0.000 0.440 316 K N 1.156 121.474 120.400 -0.137 0.000 2.057 316 K HA -0.044 4.275 4.320 -0.000 0.000 0.206 316 K C 1.990 178.612 176.600 0.036 0.000 1.050 316 K CA 1.223 57.513 56.287 0.004 0.000 0.935 316 K CB -0.885 31.627 32.500 0.020 0.000 0.715 316 K HN 0.124 nan 8.250 nan 0.000 0.439 317 L N -0.765 120.444 121.223 -0.022 0.000 2.083 317 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 317 L C 2.665 179.761 176.870 0.376 0.000 1.083 317 L CA 1.054 55.968 54.840 0.123 0.000 0.752 317 L CB -0.498 41.594 42.059 0.055 0.000 0.899 317 L HN 0.264 nan 8.230 nan 0.000 0.433 318 F N -0.078 119.995 119.950 0.205 0.000 2.134 318 F HA -0.199 4.327 4.527 -0.001 0.000 0.299 318 F C 2.567 178.528 175.800 0.269 0.000 1.097 318 F CA 1.194 59.323 58.000 0.215 0.000 1.264 318 F CB -1.262 37.813 39.000 0.126 0.000 1.001 318 F HN 0.143 nan 8.300 nan 0.000 0.479 319 H N -0.201 119.088 119.070 0.364 0.000 2.290 319 H HA -0.161 4.395 4.556 -0.000 0.000 0.298 319 H C 1.990 177.398 175.328 0.134 0.000 1.087 319 H CA 1.550 57.724 56.048 0.210 0.000 1.291 319 H CB -0.320 29.517 29.762 0.125 0.000 1.369 319 H HN 0.216 nan 8.280 nan 0.000 0.492 320 L N -2.211 119.137 121.223 0.208 0.000 2.376 320 L HA 0.038 4.377 4.340 -0.000 0.000 0.219 320 L C 1.574 178.346 176.870 -0.163 0.000 1.133 320 L CA 1.280 56.087 54.840 -0.054 0.000 0.816 320 L CB -0.709 41.237 42.059 -0.189 0.000 0.933 320 L HN 0.050 nan 8.230 nan 0.000 0.449 321 F N 1.467 121.445 119.950 0.046 0.000 2.367 321 F HA 0.049 4.575 4.527 -0.001 0.000 0.298 321 F C 2.576 178.452 175.800 0.126 0.000 1.094 321 F CA 1.385 59.447 58.000 0.105 0.000 1.409 321 F CB -0.720 38.441 39.000 0.269 0.000 1.064 321 F HN 0.326 nan 8.300 nan 0.000 0.528 322 D N -0.761 119.847 120.400 0.347 0.000 2.194 322 D HA -0.070 4.570 4.640 -0.000 0.000 0.204 322 D C 2.044 178.432 176.300 0.147 0.000 0.964 322 D CA 1.251 55.401 54.000 0.250 0.000 0.846 322 D CB -0.873 40.071 40.800 0.240 0.000 0.962 322 D HN 0.380 nan 8.370 nan 0.000 0.490 323 Q N -0.916 118.932 119.800 0.080 0.000 2.369 323 Q HA 0.519 4.859 4.340 -0.000 0.000 0.206 323 Q C 2.298 178.286 176.000 -0.020 0.000 0.963 323 Q CA 1.757 57.563 55.803 0.005 0.000 0.894 323 Q CB -0.367 28.338 28.738 -0.055 0.000 0.965 323 Q HN 0.955 nan 8.270 nan 0.000 0.475 324 A N -1.058 121.750 122.820 -0.021 0.000 2.211 324 A HA 0.651 4.971 4.320 -0.000 0.000 0.208 324 A C 1.344 179.097 177.584 0.281 0.000 1.250 324 A CA 0.676 52.729 52.037 0.026 0.000 0.935 324 A CB -0.119 18.714 19.000 -0.278 0.000 0.982 324 A HN 1.055 nan 8.150 nan 0.000 0.490 325 V N -0.155 119.941 119.914 0.304 0.000 2.881 325 V HA 0.640 4.760 4.120 -0.000 0.000 0.303 325 V C 0.607 176.833 176.094 0.221 0.000 1.070 325 V CA 0.160 62.650 62.300 0.316 0.000 1.074 325 V CB 0.390 32.463 31.823 0.417 0.000 1.012 325 V HN 0.611 nan 8.190 nan 0.000 0.482 326 S N 2.769 118.574 115.700 0.175 0.000 2.422 326 S HA 0.635 5.104 4.470 -0.000 0.000 0.298 326 S C 0.690 175.351 174.600 0.101 0.000 1.118 326 S CA -0.015 58.261 58.200 0.128 0.000 1.083 326 S CB 0.048 63.313 63.200 0.108 0.000 0.971 326 S HN 1.830 nan 8.310 nan 0.000 0.478 327 R N 1.335 121.888 120.500 0.088 0.000 3.247 327 R HA 0.592 4.932 4.340 -0.000 0.000 0.212 327 R C 0.600 176.930 176.300 0.050 0.000 1.604 327 R CA 0.547 56.687 56.100 0.066 0.000 1.279 327 R CB -1.596 28.740 30.300 0.060 0.000 1.277 327 R HN 1.436 nan 8.270 nan 0.000 0.669 328 E N -1.674 118.553 120.200 0.044 0.000 2.058 328 E HA 0.394 4.744 4.350 -0.000 0.000 0.189 328 E C 0.676 177.290 176.600 0.023 0.000 0.942 328 E CA 0.521 56.941 56.400 0.033 0.000 1.323 328 E CB -0.728 28.994 29.700 0.037 0.000 3.151 328 E HN 1.330 nan 8.360 nan 0.000 0.878 329 S N -0.243 115.470 115.700 0.022 0.000 2.638 329 S HA 0.736 5.206 4.470 -0.000 0.000 0.302 329 S C 0.357 174.950 174.600 -0.012 0.000 1.096 329 S CA 0.190 58.392 58.200 0.002 0.000 0.953 329 S CB 1.136 64.335 63.200 -0.001 0.000 1.107 329 S HN 1.078 nan 8.310 nan 0.000 0.503 330 E N 0.792 120.971 120.200 -0.035 0.000 1.791 330 E HA 0.440 4.790 4.350 -0.000 0.000 0.263 330 E C -0.256 176.281 176.600 -0.104 0.000 1.213 330 E CA -0.745 55.626 56.400 -0.049 0.000 0.991 330 E CB -1.265 28.404 29.700 -0.052 0.000 1.068 330 E HN 0.528 nan 8.360 nan 0.000 0.417 331 N N 1.985 120.623 118.700 -0.104 0.000 2.401 331 N HA 0.367 5.107 4.740 -0.000 0.000 0.255 331 N C -0.716 174.631 175.510 -0.272 0.000 1.110 331 N CA -0.313 52.587 53.050 -0.251 0.000 0.949 331 N CB 0.707 39.204 38.487 0.017 0.000 1.110 331 N HN 0.745 nan 8.380 nan 0.000 0.490 332 H N 0.668 119.390 119.070 -0.579 0.000 2.572 332 H HA 0.670 5.226 4.556 -0.000 0.000 0.359 332 H C -1.095 173.963 175.328 -0.449 0.000 1.134 332 H CA -0.762 55.055 56.048 -0.385 0.000 1.187 332 H CB 1.178 30.774 29.762 -0.278 0.000 1.597 332 H HN 0.438 nan 8.280 nan 0.000 0.524 333 L N 3.729 124.575 121.223 -0.627 0.000 2.409 333 L HA 0.481 4.821 4.340 -0.000 0.000 0.272 333 L C -1.045 175.592 176.870 -0.388 0.000 0.980 333 L CA -0.114 54.507 54.840 -0.366 0.000 0.826 333 L CB 2.075 43.932 42.059 -0.338 0.000 1.268 333 L HN 0.742 nan 8.230 nan 0.000 0.407 334 T N 4.152 118.626 114.554 -0.133 0.000 2.794 334 T HA 0.637 4.987 4.350 -0.000 0.000 0.280 334 T C -0.739 173.957 174.700 -0.007 0.000 0.987 334 T CA -0.387 61.678 62.100 -0.059 0.000 0.993 334 T CB 1.510 70.399 68.868 0.036 0.000 0.939 334 T HN 0.327 nan 8.240 nan 0.000 0.449 335 V N 3.523 123.448 119.914 0.018 0.000 2.378 335 V HA 0.471 4.590 4.120 -0.000 0.000 0.288 335 V C -0.273 175.922 176.094 0.168 0.000 1.016 335 V CA -0.742 61.623 62.300 0.108 0.000 0.840 335 V CB 1.696 33.596 31.823 0.129 0.000 0.994 335 V HN 0.997 nan 8.190 nan 0.000 0.431 336 S N 6.448 122.257 115.700 0.181 0.000 2.530 336 S HA 0.657 5.127 4.470 -0.000 0.000 0.322 336 S C -0.499 174.224 174.600 0.205 0.000 1.085 336 S CA -0.610 57.694 58.200 0.174 0.000 1.096 336 S CB 1.112 64.405 63.200 0.156 0.000 0.988 336 S HN 0.515 nan 8.310 nan 0.000 0.466 337 L N 3.230 124.536 121.223 0.139 0.000 2.276 337 L HA 0.483 4.822 4.340 -0.000 0.000 0.286 337 L C 0.275 177.192 176.870 0.078 0.000 1.061 337 L CA -0.469 54.412 54.840 0.068 0.000 0.807 337 L CB 0.826 42.900 42.059 0.024 0.000 1.177 337 L HN 0.627 nan 8.230 nan 0.000 0.429 338 Q N 1.494 121.319 119.800 0.042 0.000 2.325 338 Q HA 0.239 4.579 4.340 -0.000 0.000 0.262 338 Q C 0.517 176.530 176.000 0.022 0.000 0.968 338 Q CA -0.445 55.403 55.803 0.075 0.000 0.877 338 Q CB 1.740 30.558 28.738 0.134 0.000 1.253 338 Q HN 0.800 nan 8.270 nan 0.000 0.448 339 T N -0.567 114.012 114.554 0.042 0.000 3.040 339 T HA 0.045 4.395 4.350 -0.000 0.000 0.252 339 T C 0.558 175.286 174.700 0.048 0.000 1.064 339 T CA 0.335 62.450 62.100 0.025 0.000 1.110 339 T CB 0.024 68.908 68.868 0.027 0.000 0.921 339 T HN 0.572 nan 8.240 nan 0.000 0.480 340 D N 1.973 122.415 120.400 0.071 0.000 2.924 340 D HA 0.124 4.764 4.640 -0.000 0.000 0.239 340 D C -0.444 175.928 176.300 0.121 0.000 1.198 340 D CA 0.180 54.227 54.000 0.079 0.000 0.958 340 D CB -0.680 40.169 40.800 0.081 0.000 1.169 340 D HN 0.562 nan 8.370 nan 0.000 0.438 341 H N -1.518 117.558 119.070 0.009 0.000 2.538 341 H HA 0.456 5.011 4.556 -0.000 0.000 0.353 341 H C -1.302 174.029 175.328 0.004 0.000 1.109 341 H CA -1.333 54.721 56.048 0.010 0.000 1.192 341 H CB 1.977 31.737 29.762 -0.004 0.000 1.555 341 H HN -0.021 nan 8.280 nan 0.000 0.518 342 P HA -0.186 nan 4.420 nan 0.000 0.215 342 P C -0.137 177.042 177.300 -0.201 0.000 1.163 342 P CA 2.262 65.157 63.100 -0.341 0.000 0.894 342 P CB -0.086 31.376 31.700 -0.398 0.000 0.791 343 D N -3.370 116.934 120.400 -0.161 0.000 2.879 343 D HA 0.500 5.139 4.640 -0.000 0.000 0.351 343 D C -0.197 176.220 176.300 0.196 0.000 1.239 343 D CA -0.281 53.753 54.000 0.056 0.000 0.771 343 D CB 0.291 41.105 40.800 0.025 0.000 1.176 343 D HN 0.257 nan 8.370 nan 0.000 0.496 344 R N -0.577 120.044 120.500 0.203 0.000 2.736 344 R HA 0.502 4.842 4.340 -0.000 0.000 0.250 344 R C 0.761 177.075 176.300 0.023 0.000 1.098 344 R CA -0.125 56.028 56.100 0.088 0.000 0.978 344 R CB 1.074 31.386 30.300 0.021 0.000 1.263 344 R HN 0.088 nan 8.270 nan 0.000 0.460 345 Q N 1.196 120.955 119.800 -0.069 0.000 2.083 345 Q HA 0.338 4.678 4.340 -0.000 0.000 0.198 345 Q C 0.706 176.605 176.000 -0.169 0.000 0.969 345 Q CA 2.023 57.749 55.803 -0.128 0.000 0.838 345 Q CB -0.113 28.457 28.738 -0.279 0.000 0.900 345 Q HN 0.546 nan 8.270 nan 0.000 0.436 346 L N -0.793 120.297 121.223 -0.222 0.000 2.466 346 L HA 0.821 5.161 4.340 -0.000 0.000 0.258 346 L C -0.954 175.783 176.870 -0.221 0.000 0.973 346 L CA -1.038 53.681 54.840 -0.202 0.000 0.826 346 L CB 1.645 43.553 42.059 -0.251 0.000 1.372 346 L HN 0.382 nan 8.230 nan 0.000 0.409 347 I N 2.415 122.840 120.570 -0.242 0.000 2.465 347 I HA 0.690 4.860 4.170 -0.000 0.000 0.291 347 I C -1.081 174.797 176.117 -0.397 0.000 1.014 347 I CA -0.912 60.157 61.300 -0.386 0.000 1.093 347 I CB 1.854 39.513 38.000 -0.569 0.000 1.267 347 I HN 0.553 nan 8.210 nan 0.000 0.431 348 L N 7.153 128.168 121.223 -0.347 0.000 2.296 348 L HA 0.414 4.754 4.340 -0.000 0.000 0.286 348 L C -0.990 175.739 176.870 -0.235 0.000 1.023 348 L CA -0.282 54.433 54.840 -0.208 0.000 0.812 348 L CB 0.619 42.623 42.059 -0.091 0.000 1.223 348 L HN 0.300 nan 8.230 nan 0.000 0.421 349 Y N 4.134 124.447 120.300 0.022 0.000 2.331 349 Y HA 0.591 5.141 4.550 -0.000 0.000 0.338 349 Y C -0.497 175.438 175.900 0.058 0.000 0.992 349 Y CA -0.711 57.409 58.100 0.033 0.000 1.121 349 Y CB 1.309 39.782 38.460 0.021 0.000 1.184 349 Y HN 0.292 nan 8.280 nan 0.000 0.469 350 L N 4.568 125.930 121.223 0.233 0.000 2.298 350 L HA 0.413 4.752 4.340 -0.000 0.000 0.284 350 L C -1.086 175.916 176.870 0.220 0.000 1.013 350 L CA -0.527 54.436 54.840 0.205 0.000 0.824 350 L CB 1.161 43.360 42.059 0.233 0.000 1.221 350 L HN 0.574 nan 8.230 nan 0.000 0.418 351 D N 3.532 124.035 120.400 0.171 0.000 2.440 351 D HA 0.375 5.015 4.640 -0.000 0.000 0.239 351 D C -0.882 175.532 176.300 0.190 0.000 1.084 351 D CA -0.175 53.925 54.000 0.167 0.000 0.843 351 D CB 1.290 42.145 40.800 0.091 0.000 1.097 351 D HN 0.172 nan 8.370 nan 0.000 0.531 352 F N 1.686 121.703 119.950 0.111 0.000 2.422 352 F HA 0.610 5.136 4.527 -0.000 0.000 0.333 352 F C 0.167 176.019 175.800 0.087 0.000 1.095 352 F CA -0.154 57.914 58.000 0.114 0.000 1.038 352 F CB 0.841 40.033 39.000 0.320 0.000 1.156 352 F HN 0.481 nan 8.300 nan 0.000 0.483 353 H N 1.760 120.519 119.070 -0.517 0.000 2.679 353 H HA 0.826 5.382 4.556 -0.000 0.000 0.360 353 H C -0.054 174.826 175.328 -0.748 0.000 1.105 353 H CA -0.725 55.106 56.048 -0.362 0.000 1.196 353 H CB 1.288 30.919 29.762 -0.217 0.000 1.636 353 H HN 1.291 nan 8.280 nan 0.000 0.531 354 G N -0.935 107.656 108.800 -0.348 0.000 2.579 354 G HA2 0.650 4.610 3.960 -0.000 0.000 0.080 354 G HA3 0.650 4.610 3.960 -0.000 0.000 0.080 354 G C -0.793 174.059 174.900 -0.079 0.000 1.040 354 G CA 0.707 45.647 45.100 -0.265 0.000 1.118 354 G HN 2.202 nan 8.290 nan 0.000 0.485 355 A N -1.265 121.512 122.820 -0.072 0.000 2.594 355 A HA 0.759 5.079 4.320 -0.000 0.000 0.296 355 A C -1.701 175.793 177.584 -0.148 0.000 1.056 355 A CA -0.544 51.449 52.037 -0.073 0.000 0.693 355 A CB 0.684 19.700 19.000 0.027 0.000 1.278 355 A HN 1.131 nan 8.150 nan 0.000 0.408 356 F N 0.432 120.512 119.950 0.217 0.000 2.497 356 F HA 0.773 5.300 4.527 -0.000 0.000 0.331 356 F C 1.167 177.039 175.800 0.121 0.000 1.060 356 F CA 0.467 58.573 58.000 0.177 0.000 0.989 356 F CB 2.103 41.201 39.000 0.163 0.000 1.245 356 F HN 0.810 nan 8.300 nan 0.000 0.486 357 A N -0.029 122.973 122.820 0.303 0.000 2.213 357 A HA 0.346 4.666 4.320 -0.000 0.000 0.220 357 A C 0.613 178.287 177.584 0.150 0.000 2.232 357 A CA 0.587 52.729 52.037 0.176 0.000 1.017 357 A CB -1.151 17.926 19.000 0.128 0.000 1.372 357 A HN 0.734 nan 8.150 nan 0.000 0.614 358 D N 0.609 121.071 120.400 0.104 0.000 2.551 358 D HA 0.540 5.179 4.640 -0.000 0.000 0.223 358 D C -0.583 175.716 176.300 -0.002 0.000 1.144 358 D CA -0.502 53.518 54.000 0.033 0.000 1.025 358 D CB -0.322 40.465 40.800 -0.021 0.000 1.085 358 D HN 0.456 nan 8.370 nan 0.000 0.506 359 P HA -0.114 nan 4.420 nan 0.000 0.218 359 P C 2.127 179.402 177.300 -0.042 0.000 1.146 359 P CA 2.248 65.295 63.100 -0.087 0.000 0.813 359 P CB -0.184 31.475 31.700 -0.068 0.000 0.778 360 S N -0.345 115.332 115.700 -0.037 0.000 2.419 360 S HA 0.166 4.636 4.470 -0.000 0.000 0.233 360 S C 2.264 176.808 174.600 -0.094 0.000 1.016 360 S CA 1.583 59.761 58.200 -0.036 0.000 0.974 360 S CB -0.756 62.424 63.200 -0.033 0.000 0.786 360 S HN 0.466 nan 8.310 nan 0.000 0.492 361 A N -0.259 122.433 122.820 -0.214 0.000 2.225 361 A HA 0.280 4.599 4.320 -0.000 0.000 0.215 361 A C 1.639 178.947 177.584 -0.459 0.000 1.164 361 A CA 1.000 52.837 52.037 -0.335 0.000 0.710 361 A CB -0.598 18.154 19.000 -0.412 0.000 0.780 361 A HN 0.535 nan 8.150 nan 0.000 0.473 362 F N -0.250 119.559 119.950 -0.234 0.000 2.315 362 F HA 0.158 4.685 4.527 -0.000 0.000 0.284 362 F C 1.769 177.352 175.800 -0.361 0.000 1.049 362 F CA 0.412 58.203 58.000 -0.349 0.000 1.323 362 F CB -0.812 37.931 39.000 -0.428 0.000 1.113 362 F HN 0.217 nan 8.300 nan 0.000 0.544 363 D N 0.884 121.292 120.400 0.014 0.000 2.449 363 D HA 0.380 5.020 4.640 -0.000 0.000 0.278 363 D C 0.401 176.660 176.300 -0.069 0.000 1.417 363 D CA 1.095 55.080 54.000 -0.024 0.000 1.192 363 D CB -1.240 39.582 40.800 0.036 0.000 1.129 363 D HN 0.568 nan 8.370 nan 0.000 0.539 364 D N 0.624 120.953 120.400 -0.117 0.000 1.974 364 D HA 0.116 4.756 4.640 -0.000 0.000 0.164 364 D C 1.256 177.478 176.300 -0.129 0.000 1.481 364 D CA 0.148 54.083 54.000 -0.108 0.000 0.943 364 D CB -0.995 39.737 40.800 -0.113 0.000 2.977 364 D HN 0.856 nan 8.370 nan 0.000 0.214 374 D N 2.619 122.994 120.400 -0.042 0.000 2.365 374 D HA 0.552 5.192 4.640 -0.000 0.000 0.237 374 D C 0.013 176.285 176.300 -0.046 0.000 1.190 374 D CA 0.032 54.008 54.000 -0.039 0.000 0.867 374 D CB 1.223 42.001 40.800 -0.038 0.000 1.050 374 D HN 1.434 nan 8.370 nan 0.000 0.491 375 I N 3.595 124.142 120.570 -0.038 0.000 2.453 375 I HA 0.024 4.194 4.170 -0.000 0.000 0.300 375 I C 1.853 177.962 176.117 -0.013 0.000 1.159 375 I CA -0.068 61.215 61.300 -0.029 0.000 1.379 375 I CB -1.158 36.819 38.000 -0.038 0.000 1.460 375 I HN 0.702 nan 8.210 nan 0.000 0.601 376 M N 2.355 121.940 119.600 -0.025 0.000 2.213 376 M HA -0.050 4.430 4.480 -0.000 0.000 0.263 376 M C 1.341 177.652 176.300 0.019 0.000 1.062 376 M CA 1.729 57.019 55.300 -0.016 0.000 1.105 376 M CB -0.002 32.568 32.600 -0.049 0.000 1.385 376 M HN 0.574 nan 8.290 nan 0.000 0.417 377 R N -0.528 120.000 120.500 0.048 0.000 2.643 377 R HA 0.440 4.780 4.340 -0.000 0.000 0.269 377 R C -2.243 174.150 176.300 0.155 0.000 1.037 377 R CA -0.568 55.579 56.100 0.078 0.000 0.894 377 R CB 1.909 32.248 30.300 0.066 0.000 1.238 377 R HN 0.006 nan 8.270 nan 0.000 0.459 378 F N 2.790 122.715 119.950 -0.041 0.000 2.839 378 F HA 0.356 4.883 4.527 -0.000 0.000 0.344 378 F C -1.553 174.195 175.800 -0.088 0.000 1.242 378 F CA -0.365 57.587 58.000 -0.080 0.000 1.091 378 F CB 1.645 40.581 39.000 -0.106 0.000 1.374 378 F HN 0.481 nan 8.300 nan 0.000 0.553 379 E N 6.350 126.141 120.200 -0.682 0.000 2.191 379 E HA 0.561 4.910 4.350 -0.000 0.000 0.263 379 E C -1.018 175.091 176.600 -0.818 0.000 0.881 379 E CA -0.960 55.081 56.400 -0.598 0.000 0.757 379 E CB 2.576 32.116 29.700 -0.266 0.000 1.147 379 E HN 0.367 nan 8.360 nan 0.000 0.414 380 I N -0.303 119.821 120.570 -0.743 0.000 2.354 380 I HA 0.751 4.921 4.170 -0.000 0.000 0.292 380 I C 0.574 176.564 176.117 -0.212 0.000 0.989 380 I CA -0.596 60.385 61.300 -0.533 0.000 1.188 380 I CB 0.072 37.754 38.000 -0.530 0.000 1.342 380 I HN 0.759 nan 8.210 nan 0.000 0.457 381 T N 1.734 116.259 114.554 -0.048 0.000 2.870 381 T HA 0.795 5.145 4.350 -0.000 0.000 0.277 381 T C 1.415 176.209 174.700 0.157 0.000 1.000 381 T CA -0.102 62.019 62.100 0.035 0.000 0.982 381 T CB 0.499 69.396 68.868 0.048 0.000 1.249 381 T HN 1.079 nan 8.240 nan 0.000 0.589 382 S N -1.249 114.543 115.700 0.154 0.000 2.515 382 S HA 0.357 4.827 4.470 -0.000 0.000 0.231 382 S C 1.354 176.121 174.600 0.278 0.000 0.987 382 S CA 2.244 60.575 58.200 0.219 0.000 0.936 382 S CB -0.719 nan 63.200 nan 0.000 0.766 382 S HN 1.673 nan 8.310 nan 0.000 0.528 383 H N -1.862 117.347 119.070 0.233 0.000 3.109 383 H HA 0.679 5.235 4.556 -0.000 0.000 0.248 383 H C 0.005 175.447 175.328 0.190 0.000 1.177 383 H CA 1.316 57.457 56.048 0.155 0.000 0.977 383 H CB -0.745 29.063 29.762 0.076 0.000 2.165 383 H HN 0.857 nan 8.280 nan 0.000 0.693 384 E N -0.732 119.659 120.200 0.319 0.000 2.407 384 E HA 0.716 5.066 4.350 -0.000 0.000 0.279 384 E C -1.238 175.576 176.600 0.356 0.000 1.012 384 E CA -0.264 56.329 56.400 0.322 0.000 0.800 384 E CB 1.188 30.978 29.700 0.150 0.000 1.276 384 E HN 1.079 nan 8.360 nan 0.000 0.452 385 C N 2.126 121.621 119.300 0.325 0.000 2.642 385 C HA 0.793 5.253 4.460 -0.000 0.000 0.344 385 C C -1.602 173.434 174.990 0.077 0.000 1.110 385 C CA -0.397 58.668 59.018 0.079 0.000 1.298 385 C CB -0.831 26.975 27.740 0.110 0.000 1.827 385 C HN 0.807 nan 8.230 nan 0.000 0.467 386 L N 7.240 128.412 121.223 -0.086 0.000 2.343 386 L HA 0.640 4.980 4.340 -0.000 0.000 0.278 386 L C -0.438 176.456 176.870 0.040 0.000 0.996 386 L CA -0.361 54.494 54.840 0.025 0.000 0.831 386 L CB 1.256 43.317 42.059 0.003 0.000 1.232 386 L HN 0.555 nan 8.230 nan 0.000 0.413 387 I N 2.585 123.257 120.570 0.170 0.000 2.530 387 I HA 0.418 4.588 4.170 -0.000 0.000 0.297 387 I C -0.424 175.788 176.117 0.158 0.000 1.011 387 I CA -0.589 60.840 61.300 0.215 0.000 1.107 387 I CB 2.316 40.477 38.000 0.269 0.000 1.285 387 I HN 0.592 nan 8.210 nan 0.000 0.436 388 E N 5.860 126.118 120.200 0.096 0.000 2.255 388 E HA 0.480 4.830 4.350 -0.000 0.000 0.256 388 E C -1.366 175.190 176.600 -0.072 0.000 0.887 388 E CA -0.639 55.756 56.400 -0.009 0.000 0.782 388 E CB 2.636 32.334 29.700 -0.003 0.000 1.214 388 E HN 0.326 nan 8.360 nan 0.000 0.417 389 I N 1.816 122.315 120.570 -0.118 0.000 2.428 389 I HA 0.422 4.592 4.170 -0.000 0.000 0.296 389 I C 0.698 176.705 176.117 -0.183 0.000 0.985 389 I CA -0.118 61.113 61.300 -0.114 0.000 1.260 389 I CB 1.753 39.703 38.000 -0.083 0.000 1.389 389 I HN 0.494 nan 8.210 nan 0.000 0.484 390 G N 5.665 114.375 108.800 -0.150 0.000 2.453 390 G HA2 0.808 4.768 3.960 -0.000 0.000 0.323 390 G HA3 0.808 4.768 3.960 -0.000 0.000 0.323 390 G C -1.174 173.644 174.900 -0.136 0.000 1.198 390 G CA -0.423 44.575 45.100 -0.170 0.000 0.959 390 G HN 0.426 nan 8.290 nan 0.000 0.482 391 L N -0.054 121.076 121.223 -0.155 0.000 2.303 391 L HA 0.908 5.248 4.340 -0.000 0.000 0.256 391 L C 0.330 177.132 176.870 -0.113 0.000 1.034 391 L CA -0.379 54.372 54.840 -0.149 0.000 0.832 391 L CB 2.386 44.279 42.059 -0.276 0.000 1.403 391 L HN 0.787 nan 8.230 nan 0.000 0.419 392 D N 0.000 120.370 120.400 -0.049 0.000 6.856 392 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 392 D CA 0.000 54.020 54.000 0.033 0.000 0.868 392 D CB 0.000 40.819 40.800 0.031 0.000 0.688 392 D HN 0.000 nan 8.370 nan 0.000 0.683