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 2q5g_1_B DATA FIRST_RESID 209 DATA SEQUENCE ADLKAFSKHI YNAYLKNFNM TKKKARSILT GXXXXXAPFV IHDIETLWQA DATA SEQUENCE EKGLVWXXXX XXXXXXXEIS VHVFYRCQCT TVETVRELTE FAKSIPSFSS DATA SEQUENCE LFLNDQVTLL KYGVHEAIFA MLASIVNKDG LLVANGSGFV TREFLRSLRK DATA SEQUENCE PFSDIIEPKF EFAVKFNALE LDDSDLALFI AAIILCGDRP GLMNVPRVEA DATA SEQUENCE IQDTILRALE FHLQANHPDA QYLFPKLLQK MADLRQLVTE HAQMMQRIKK DATA SEQUENCE T 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 209 A HA 0.000 nan 4.320 nan 0.000 0.244 209 A C 0.000 177.559 177.584 -0.042 0.000 1.274 209 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 209 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 210 D N 0.851 121.209 120.400 -0.071 0.000 2.156 210 D HA -0.171 4.465 4.640 -0.007 0.000 0.190 210 D C 1.744 177.993 176.300 -0.085 0.000 0.998 210 D CA 2.317 56.278 54.000 -0.065 0.000 0.842 210 D CB -0.134 40.599 40.800 -0.111 0.000 0.974 210 D HN 0.438 nan 8.370 nan 0.000 0.447 211 L N -0.390 120.664 121.223 -0.281 0.000 2.270 211 L HA 0.017 4.353 4.340 -0.007 0.000 0.210 211 L C 2.427 179.219 176.870 -0.130 0.000 1.104 211 L CA 0.516 55.142 54.840 -0.357 0.000 0.804 211 L CB -0.267 41.268 42.059 -0.872 0.000 0.937 211 L HN 0.032 nan 8.230 nan 0.000 0.450 212 K N 0.623 120.973 120.400 -0.083 0.000 2.103 212 K HA -0.091 4.225 4.320 -0.007 0.000 0.204 212 K C 2.150 178.780 176.600 0.050 0.000 1.052 212 K CA 1.084 57.453 56.287 0.137 0.000 0.945 212 K CB 0.086 32.686 32.500 0.168 0.000 0.722 212 K HN 0.249 nan 8.250 nan 0.000 0.443 213 A N 0.658 123.465 122.820 -0.021 0.000 1.872 213 A HA -0.137 4.179 4.320 -0.007 0.000 0.214 213 A C 1.918 179.371 177.584 -0.218 0.000 1.187 213 A CA 0.953 52.876 52.037 -0.191 0.000 0.614 213 A CB -0.743 18.210 19.000 -0.078 0.000 0.826 213 A HN 0.414 nan 8.150 nan 0.000 0.442 214 F N 1.540 121.437 119.950 -0.090 0.000 2.120 214 F HA -0.201 4.322 4.527 -0.007 0.000 0.300 214 F C 2.560 178.373 175.800 0.021 0.000 1.095 214 F CA 2.002 60.008 58.000 0.011 0.000 1.249 214 F CB -0.283 38.723 39.000 0.010 0.000 0.995 214 F HN 0.202 nan 8.300 nan 0.000 0.480 215 S N -0.096 115.804 115.700 0.332 0.000 2.387 215 S HA -0.143 4.323 4.470 -0.007 0.000 0.226 215 S C 2.294 176.956 174.600 0.104 0.000 1.026 215 S CA 1.410 59.742 58.200 0.219 0.000 0.972 215 S CB -0.599 62.721 63.200 0.200 0.000 0.814 215 S HN 0.523 nan 8.310 nan 0.000 0.477 216 K N 1.537 121.967 120.400 0.050 0.000 2.057 216 K HA -0.131 4.185 4.320 -0.007 0.000 0.207 216 K C 1.786 178.453 176.600 0.112 0.000 1.049 216 K CA 1.718 58.049 56.287 0.074 0.000 0.931 216 K CB -1.310 31.158 32.500 -0.054 0.000 0.714 216 K HN 0.488 nan 8.250 nan 0.000 0.440 217 H N 0.135 119.242 119.070 0.062 0.000 2.363 217 H HA 0.106 4.659 4.556 -0.006 0.000 0.301 217 H C 2.231 177.546 175.328 -0.022 0.000 1.074 217 H CA 1.150 57.188 56.048 -0.016 0.000 1.354 217 H CB -0.135 29.567 29.762 -0.099 0.000 1.397 217 H HN 0.243 nan 8.280 nan 0.000 0.516 218 I N 0.554 121.164 120.570 0.067 0.000 2.163 218 I HA -0.319 3.847 4.170 -0.007 0.000 0.243 218 I C 2.399 178.711 176.117 0.326 0.000 1.085 218 I CA 1.304 62.668 61.300 0.107 0.000 1.347 218 I CB -0.941 37.109 38.000 0.084 0.000 1.044 218 I HN 0.194 nan 8.210 nan 0.000 0.408 219 Y N 2.865 123.242 120.300 0.129 0.000 2.128 219 Y HA -0.267 4.278 4.550 -0.007 0.000 0.284 219 Y C 2.386 178.421 175.900 0.224 0.000 1.154 219 Y CA 1.624 59.803 58.100 0.133 0.000 1.149 219 Y CB -0.724 37.758 38.460 0.038 0.000 0.976 219 Y HN 0.237 nan 8.280 nan 0.000 0.505 220 N N 0.705 119.415 118.700 0.017 0.000 2.036 220 N HA -0.202 4.534 4.740 -0.007 0.000 0.195 220 N C 1.998 177.537 175.510 0.049 0.000 1.037 220 N CA 1.877 54.889 53.050 -0.064 0.000 0.855 220 N CB -1.075 37.424 38.487 0.020 0.000 1.033 220 N HN 0.482 nan 8.380 nan 0.000 0.423 221 A N -0.595 122.316 122.820 0.152 0.000 2.186 221 A HA -0.176 4.140 4.320 -0.007 0.000 0.219 221 A C 1.974 179.787 177.584 0.382 0.000 1.159 221 A CA 0.965 53.124 52.037 0.203 0.000 0.680 221 A CB -0.669 18.410 19.000 0.132 0.000 0.787 221 A HN 0.507 nan 8.150 nan 0.000 0.467 222 Y N -0.322 120.124 120.300 0.242 0.000 2.266 222 Y HA 0.122 4.667 4.550 -0.007 0.000 0.294 222 Y C 1.886 177.836 175.900 0.083 0.000 1.127 222 Y CA 1.138 59.349 58.100 0.185 0.000 1.140 222 Y CB -0.035 38.576 38.460 0.251 0.000 1.071 222 Y HN 0.163 nan 8.280 nan 0.000 0.525 223 L N 0.424 121.735 121.223 0.147 0.000 2.131 223 L HA -0.215 4.121 4.340 -0.007 0.000 0.210 223 L C 2.317 179.152 176.870 -0.058 0.000 1.092 223 L CA 1.620 56.466 54.840 0.010 0.000 0.759 223 L CB -0.515 41.487 42.059 -0.096 0.000 0.903 223 L HN 0.166 nan 8.230 nan 0.000 0.435 224 K N 0.371 120.734 120.400 -0.062 0.000 2.057 224 K HA -0.117 4.199 4.320 -0.007 0.000 0.207 224 K C 1.748 178.244 176.600 -0.173 0.000 1.049 224 K CA 1.323 57.557 56.287 -0.089 0.000 0.931 224 K CB 0.109 32.574 32.500 -0.058 0.000 0.714 224 K HN 0.252 nan 8.250 nan 0.000 0.440 225 N N -0.812 117.694 118.700 -0.323 0.000 2.299 225 N HA 0.031 4.767 4.740 -0.007 0.000 0.187 225 N C -0.860 174.159 175.510 -0.819 0.000 1.099 225 N CA 0.422 53.111 53.050 -0.602 0.000 0.867 225 N CB 0.665 38.662 38.487 -0.816 0.000 0.974 225 N HN -0.003 nan 8.380 nan 0.000 0.477 226 F N 0.627 120.426 119.950 -0.251 0.000 2.716 226 F HA 0.333 4.856 4.527 -0.007 0.000 0.354 226 F C 1.148 176.832 175.800 -0.194 0.000 1.168 226 F CA -1.431 56.395 58.000 -0.289 0.000 1.045 226 F CB 0.730 39.405 39.000 -0.541 0.000 1.311 226 F HN -0.190 nan 8.300 nan 0.000 0.477 227 N N 2.179 120.902 118.700 0.039 0.000 2.142 227 N HA -0.139 4.597 4.740 -0.007 0.000 0.186 227 N C 0.882 176.412 175.510 0.033 0.000 1.023 227 N CA 1.068 54.129 53.050 0.018 0.000 0.852 227 N CB 0.132 38.623 38.487 0.007 0.000 0.998 227 N HN 0.468 nan 8.380 nan 0.000 0.424 228 M N 2.462 122.082 119.600 0.033 0.000 2.725 228 M HA 0.090 4.566 4.480 -0.007 0.000 0.322 228 M C -0.153 176.170 176.300 0.039 0.000 1.393 228 M CA -0.350 54.969 55.300 0.032 0.000 1.452 228 M CB -0.348 32.263 32.600 0.019 0.000 1.242 228 M HN 0.054 nan 8.290 nan 0.000 0.487 229 T N 0.261 114.862 114.554 0.078 0.000 2.860 229 T HA 0.213 4.559 4.350 -0.007 0.000 0.299 229 T C 1.080 175.855 174.700 0.126 0.000 1.045 229 T CA -0.354 61.831 62.100 0.141 0.000 1.071 229 T CB 0.876 69.859 68.868 0.192 0.000 0.985 229 T HN 0.774 nan 8.240 nan 0.000 0.537 230 K N 1.060 121.555 120.400 0.157 0.000 2.063 230 K HA -0.173 4.143 4.320 -0.007 0.000 0.208 230 K C 2.275 178.936 176.600 0.102 0.000 1.048 230 K CA 1.544 57.904 56.287 0.122 0.000 0.928 230 K CB -0.194 32.384 32.500 0.130 0.000 0.713 230 K HN 0.728 nan 8.250 nan 0.000 0.442 231 K N 0.843 121.312 120.400 0.114 0.000 2.002 231 K HA -0.204 4.112 4.320 -0.007 0.000 0.209 231 K C 2.267 178.912 176.600 0.076 0.000 1.048 231 K CA 1.863 58.204 56.287 0.091 0.000 0.930 231 K CB -0.190 32.374 32.500 0.106 0.000 0.714 231 K HN -0.016 nan 8.250 nan 0.000 0.438 232 K N 0.187 120.636 120.400 0.081 0.000 2.127 232 K HA -0.168 4.147 4.320 -0.007 0.000 0.208 232 K C 1.990 178.626 176.600 0.060 0.000 1.047 232 K CA 1.455 57.781 56.287 0.065 0.000 0.927 232 K CB -0.766 31.773 32.500 0.065 0.000 0.716 232 K HN 0.487 nan 8.250 nan 0.000 0.450 233 A N 0.962 123.822 122.820 0.067 0.000 1.872 233 A HA -0.036 4.280 4.320 -0.007 0.000 0.214 233 A C 2.332 179.952 177.584 0.060 0.000 1.187 233 A CA 1.390 53.467 52.037 0.068 0.000 0.614 233 A CB -0.472 18.572 19.000 0.074 0.000 0.826 233 A HN 0.449 nan 8.150 nan 0.000 0.442 234 R N 0.125 120.659 120.500 0.056 0.000 2.073 234 R HA -0.066 4.270 4.340 -0.007 0.000 0.234 234 R C 2.440 178.757 176.300 0.030 0.000 1.134 234 R CA 1.379 57.505 56.100 0.044 0.000 0.952 234 R CB -1.379 28.946 30.300 0.041 0.000 0.850 234 R HN 0.503 nan 8.270 nan 0.000 0.433 235 S N 1.222 116.941 115.700 0.032 0.000 2.393 235 S HA -0.193 4.273 4.470 -0.007 0.000 0.235 235 S C 2.041 176.651 174.600 0.015 0.000 1.061 235 S CA 1.741 59.955 58.200 0.024 0.000 1.129 235 S CB -0.306 62.912 63.200 0.030 0.000 1.011 235 S HN 0.261 nan 8.310 nan 0.000 0.436 236 I N 0.611 121.194 120.570 0.022 0.000 2.353 236 I HA -0.134 4.032 4.170 -0.007 0.000 0.248 236 I C 1.972 178.080 176.117 -0.015 0.000 1.119 236 I CA 0.965 62.273 61.300 0.013 0.000 1.417 236 I CB -0.273 37.748 38.000 0.035 0.000 1.078 236 I HN 0.246 nan 8.210 nan 0.000 0.421 237 L N 0.105 121.324 121.223 -0.006 0.000 2.179 237 L HA -0.126 4.210 4.340 -0.007 0.000 0.208 237 L C 2.689 179.527 176.870 -0.054 0.000 1.096 237 L CA 1.694 56.507 54.840 -0.045 0.000 0.779 237 L CB -0.719 41.348 42.059 0.013 0.000 0.922 237 L HN 0.398 nan 8.230 nan 0.000 0.443 238 T N -3.242 111.298 114.554 -0.022 0.000 3.010 238 T HA 0.124 4.470 4.350 -0.007 0.000 0.252 238 T C 1.205 175.890 174.700 -0.024 0.000 1.047 238 T CA 0.378 62.465 62.100 -0.021 0.000 1.140 238 T CB -0.519 68.346 68.868 -0.004 0.000 0.885 238 T HN 0.227 nan 8.240 nan 0.000 0.464 246 P HA 0.566 nan 4.420 nan 0.000 0.278 246 P C -0.811 176.596 177.300 0.178 0.000 1.258 246 P CA -0.378 62.798 63.100 0.127 0.000 0.811 246 P CB 0.408 32.190 31.700 0.137 0.000 1.063 247 F N 1.637 121.638 119.950 0.085 0.000 2.444 247 F HA 0.203 4.726 4.527 -0.007 0.000 0.360 247 F C -0.101 175.784 175.800 0.142 0.000 1.106 247 F CA -0.584 57.467 58.000 0.086 0.000 1.170 247 F CB 0.321 39.356 39.000 0.058 0.000 1.113 247 F HN -0.017 nan 8.300 nan 0.000 0.521 248 V N 8.224 127.901 119.914 -0.395 0.000 2.572 248 V HA 0.055 4.171 4.120 -0.007 0.000 0.291 248 V C 0.393 176.184 176.094 -0.505 0.000 1.039 248 V CA -0.031 62.141 62.300 -0.214 0.000 1.055 248 V CB 0.529 32.306 31.823 -0.076 0.000 0.969 248 V HN 0.554 nan 8.190 nan 0.000 0.482 249 I N 6.053 126.520 120.570 -0.170 0.000 2.390 249 I HA 0.371 4.537 4.170 -0.007 0.000 0.283 249 I C 0.948 176.932 176.117 -0.220 0.000 1.016 249 I CA -0.184 60.978 61.300 -0.230 0.000 1.151 249 I CB 0.608 38.598 38.000 -0.016 0.000 1.293 249 I HN 0.857 nan 8.210 nan 0.000 0.458 250 H N 2.897 121.754 119.070 -0.355 0.000 3.440 250 H HA 0.323 4.875 4.556 -0.007 0.000 0.259 250 H C -0.829 174.207 175.328 -0.488 0.000 1.120 250 H CA -0.341 55.540 56.048 -0.279 0.000 1.191 250 H CB 0.894 30.580 29.762 -0.127 0.000 1.537 250 H HN 0.556 nan 8.280 nan 0.000 0.547 251 D N -0.112 119.670 120.400 -1.030 0.000 2.643 251 D HA 0.181 4.817 4.640 -0.007 0.000 0.283 251 D C 1.002 176.895 176.300 -0.678 0.000 1.242 251 D CA -0.816 52.759 54.000 -0.710 0.000 0.863 251 D CB 0.584 41.227 40.800 -0.263 0.000 1.382 251 D HN -0.049 nan 8.370 nan 0.000 0.444 252 I N -0.030 120.373 120.570 -0.278 0.000 2.113 252 I HA -0.305 3.861 4.170 -0.007 0.000 0.242 252 I C 2.402 178.488 176.117 -0.053 0.000 1.064 252 I CA 2.068 63.322 61.300 -0.077 0.000 1.320 252 I CB -0.253 37.757 38.000 0.016 0.000 1.028 252 I HN 0.670 nan 8.210 nan 0.000 0.406 253 E N 0.926 121.069 120.200 -0.095 0.000 2.049 253 E HA -0.292 4.054 4.350 -0.007 0.000 0.198 253 E C 2.081 178.691 176.600 0.017 0.000 1.007 253 E CA 2.705 59.077 56.400 -0.047 0.000 0.809 253 E CB -0.104 29.551 29.700 -0.076 0.000 0.749 253 E HN 0.615 nan 8.360 nan 0.000 0.450 254 T N -0.520 113.957 114.554 -0.129 0.000 2.867 254 T HA -0.145 4.201 4.350 -0.007 0.000 0.268 254 T C 1.947 176.722 174.700 0.124 0.000 1.057 254 T CA 0.986 63.088 62.100 0.004 0.000 1.136 254 T CB -0.358 68.304 68.868 -0.344 0.000 0.874 254 T HN 0.180 nan 8.240 nan 0.000 0.466 255 L N 0.422 121.620 121.223 -0.043 0.000 1.989 255 L HA 0.027 4.363 4.340 -0.007 0.000 0.211 255 L C 2.494 179.451 176.870 0.145 0.000 1.071 255 L CA 1.849 56.728 54.840 0.065 0.000 0.749 255 L CB -0.864 41.234 42.059 0.066 0.000 0.890 255 L HN 0.451 nan 8.230 nan 0.000 0.431 256 W N 0.539 121.825 121.300 -0.024 0.000 2.317 256 W HA -0.309 4.348 4.660 -0.006 0.000 0.318 256 W C 2.382 178.883 176.519 -0.029 0.000 1.227 256 W CA 2.385 59.713 57.345 -0.029 0.000 1.269 256 W CB -0.511 28.918 29.460 -0.051 0.000 1.155 256 W HN 0.379 nan 8.180 nan 0.000 0.484 257 Q N -0.148 119.784 119.800 0.221 0.000 2.135 257 Q HA -0.177 4.159 4.340 -0.007 0.000 0.204 257 Q C 2.413 178.326 176.000 -0.145 0.000 0.981 257 Q CA 1.960 57.788 55.803 0.042 0.000 0.856 257 Q CB -0.582 28.197 28.738 0.068 0.000 0.902 257 Q HN 0.286 nan 8.270 nan 0.000 0.425 258 A N 0.871 123.664 122.820 -0.046 0.000 1.968 258 A HA -0.172 4.144 4.320 -0.007 0.000 0.217 258 A C 1.693 179.223 177.584 -0.089 0.000 1.169 258 A CA 1.204 53.186 52.037 -0.091 0.000 0.638 258 A CB -0.074 19.036 19.000 0.183 0.000 0.812 258 A HN 0.308 nan 8.150 nan 0.000 0.446 259 E N -0.632 119.504 120.200 -0.108 0.000 2.099 259 E HA -0.016 4.329 4.350 -0.007 0.000 0.191 259 E C 1.375 177.819 176.600 -0.259 0.000 0.962 259 E CA 0.809 57.120 56.400 -0.149 0.000 0.826 259 E CB 0.063 29.692 29.700 -0.118 0.000 0.788 259 E HN 0.468 nan 8.360 nan 0.000 0.461 260 K N -0.124 120.013 120.400 -0.438 0.000 2.391 260 K HA 0.304 4.620 4.320 -0.007 0.000 0.197 260 K C 0.942 177.423 176.600 -0.198 0.000 1.087 260 K CA 0.705 56.727 56.287 -0.442 0.000 1.012 260 K CB 2.122 34.092 32.500 -0.884 0.000 0.925 260 K HN 0.172 nan 8.250 nan 0.000 0.547 261 G N 1.765 110.471 108.800 -0.156 0.000 2.384 261 G HA2 -0.136 3.820 3.960 -0.007 0.000 0.204 261 G HA3 -0.136 3.820 3.960 -0.007 0.000 0.204 261 G C -1.056 173.845 174.900 0.003 0.000 1.237 261 G CA -0.881 44.194 45.100 -0.042 0.000 1.060 261 G HN 0.017 nan 8.290 nan 0.000 0.514 262 L N 0.631 121.765 121.223 -0.148 0.000 2.461 262 L HA 0.372 4.708 4.340 -0.007 0.000 0.272 262 L C 1.410 178.044 176.870 -0.392 0.000 1.197 262 L CA -0.370 54.212 54.840 -0.430 0.000 0.836 262 L CB 1.062 42.549 42.059 -0.954 0.000 1.105 262 L HN 0.765 nan 8.230 nan 0.000 0.477 263 V N -0.704 119.038 119.914 -0.286 0.000 2.287 263 V HA 0.103 4.219 4.120 -0.007 0.000 0.246 263 V C -0.141 175.812 176.094 -0.235 0.000 1.165 263 V CA -0.912 61.249 62.300 -0.232 0.000 1.088 263 V CB -1.491 30.144 31.823 -0.314 0.000 1.242 263 V HN 0.549 nan 8.190 nan 0.000 0.497 277 I N 2.170 122.756 120.570 0.028 0.000 2.300 277 I HA -0.286 3.879 4.170 -0.007 0.000 0.252 277 I C 2.208 178.335 176.117 0.016 0.000 1.119 277 I CA 1.588 62.919 61.300 0.051 0.000 1.384 277 I CB -0.157 37.904 38.000 0.102 0.000 1.062 277 I HN 0.405 nan 8.210 nan 0.000 0.426 278 S N -0.446 115.191 115.700 -0.105 0.000 2.348 278 S HA -0.137 4.329 4.470 -0.007 0.000 0.221 278 S C 2.117 176.371 174.600 -0.576 0.000 1.033 278 S CA 1.560 59.570 58.200 -0.317 0.000 1.010 278 S CB -0.268 62.728 63.200 -0.340 0.000 0.891 278 S HN 0.285 nan 8.310 nan 0.000 0.442 279 V N 1.179 120.790 119.914 -0.504 0.000 2.427 279 V HA -0.184 3.932 4.120 -0.007 0.000 0.248 279 V C 2.131 178.257 176.094 0.053 0.000 1.051 279 V CA 2.268 64.328 62.300 -0.401 0.000 1.048 279 V CB -0.879 30.904 31.823 -0.066 0.000 0.666 279 V HN 0.629 nan 8.190 nan 0.000 0.456 280 H N 0.045 119.112 119.070 -0.005 0.000 2.333 280 H HA -0.093 4.459 4.556 -0.006 0.000 0.302 280 H C 2.075 177.446 175.328 0.072 0.000 1.075 280 H CA 2.000 58.098 56.048 0.083 0.000 1.348 280 H CB -0.064 29.734 29.762 0.061 0.000 1.393 280 H HN 0.142 nan 8.280 nan 0.000 0.509 281 V N 0.518 120.524 119.914 0.153 0.000 2.490 281 V HA -0.198 3.918 4.120 -0.007 0.000 0.250 281 V C 2.232 178.305 176.094 -0.035 0.000 1.061 281 V CA 1.785 64.127 62.300 0.071 0.000 1.064 281 V CB -0.859 30.983 31.823 0.031 0.000 0.670 281 V HN 0.419 nan 8.190 nan 0.000 0.461 282 F N 0.401 120.210 119.950 -0.236 0.000 2.060 282 F HA -0.196 4.326 4.527 -0.007 0.000 0.295 282 F C 2.242 177.855 175.800 -0.312 0.000 1.120 282 F CA 1.752 59.577 58.000 -0.292 0.000 1.205 282 F CB -0.443 38.303 39.000 -0.423 0.000 0.986 282 F HN 0.159 nan 8.300 nan 0.000 0.470 283 Y N 0.059 120.405 120.300 0.076 0.000 2.421 283 Y HA -0.113 4.433 4.550 -0.007 0.000 0.292 283 Y C 2.321 178.127 175.900 -0.156 0.000 1.136 283 Y CA 0.657 58.730 58.100 -0.045 0.000 1.255 283 Y CB -0.339 38.156 38.460 0.058 0.000 0.991 283 Y HN -0.093 nan 8.280 nan 0.000 0.552 284 R N -0.863 119.572 120.500 -0.110 0.000 2.189 284 R HA -0.119 4.217 4.340 -0.007 0.000 0.223 284 R C 1.957 178.181 176.300 -0.127 0.000 1.092 284 R CA 0.829 56.844 56.100 -0.143 0.000 0.989 284 R CB -1.238 28.944 30.300 -0.196 0.000 0.876 284 R HN 0.381 nan 8.270 nan 0.000 0.457 285 C N 0.227 119.414 119.300 -0.188 0.000 2.446 285 C HA -0.030 4.426 4.460 -0.007 0.000 0.279 285 C C 2.202 177.068 174.990 -0.207 0.000 1.366 285 C CA 0.410 59.298 59.018 -0.216 0.000 1.763 285 C CB -0.591 26.965 27.740 -0.307 0.000 1.929 285 C HN 0.489 nan 8.230 nan 0.000 0.509 286 Q N -1.092 118.597 119.800 -0.185 0.000 2.403 286 Q HA -0.015 4.321 4.340 -0.007 0.000 0.203 286 Q C 2.022 177.983 176.000 -0.064 0.000 0.932 286 Q CA 0.125 55.862 55.803 -0.111 0.000 0.945 286 Q CB -0.208 28.507 28.738 -0.038 0.000 1.045 286 Q HN 0.745 nan 8.270 nan 0.000 0.511 287 C N 0.718 119.977 119.300 -0.068 0.000 2.212 287 C HA -0.378 4.078 4.460 -0.007 0.000 0.235 287 C C 2.668 177.626 174.990 -0.054 0.000 1.035 287 C CA 2.354 61.337 59.018 -0.058 0.000 1.847 287 C CB -1.104 26.594 27.740 -0.069 0.000 1.791 287 C HN 0.739 nan 8.230 nan 0.000 0.384 288 T N -2.667 111.843 114.554 -0.072 0.000 3.129 288 T HA 0.065 4.411 4.350 -0.007 0.000 0.251 288 T C 1.176 175.829 174.700 -0.078 0.000 1.117 288 T CA 1.448 63.507 62.100 -0.067 0.000 1.034 288 T CB -0.496 68.327 68.868 -0.074 0.000 0.968 288 T HN 0.719 nan 8.240 nan 0.000 0.526 289 T N 2.337 116.837 114.554 -0.090 0.000 2.624 289 T HA -0.150 4.196 4.350 -0.007 0.000 0.268 289 T C 1.986 176.640 174.700 -0.077 0.000 1.041 289 T CA 1.642 63.676 62.100 -0.110 0.000 1.159 289 T CB -0.759 68.064 68.868 -0.076 0.000 0.863 289 T HN 0.281 nan 8.240 nan 0.000 0.434 290 V N 1.106 120.998 119.914 -0.037 0.000 2.332 290 V HA -0.199 3.917 4.120 -0.007 0.000 0.248 290 V C 2.541 178.624 176.094 -0.018 0.000 1.055 290 V CA 2.206 64.495 62.300 -0.018 0.000 1.038 290 V CB -0.559 31.260 31.823 -0.007 0.000 0.651 290 V HN 0.559 nan 8.190 nan 0.000 0.450 291 E N -0.295 119.893 120.200 -0.019 0.000 2.046 291 E HA -0.185 4.161 4.350 -0.007 0.000 0.190 291 E C 2.194 178.801 176.600 0.012 0.000 0.982 291 E CA 1.734 58.129 56.400 -0.008 0.000 0.800 291 E CB -0.163 29.531 29.700 -0.009 0.000 0.756 291 E HN 0.622 nan 8.360 nan 0.000 0.449 292 T N 0.445 115.001 114.554 0.004 0.000 2.720 292 T HA -0.148 4.198 4.350 -0.007 0.000 0.268 292 T C 1.929 176.659 174.700 0.050 0.000 1.037 292 T CA 1.438 63.567 62.100 0.048 0.000 1.144 292 T CB -0.291 68.539 68.868 -0.063 0.000 0.864 292 T HN 0.033 nan 8.240 nan 0.000 0.444 293 V N 1.567 121.468 119.914 -0.021 0.000 2.332 293 V HA -0.197 3.918 4.120 -0.007 0.000 0.248 293 V C 2.621 178.730 176.094 0.025 0.000 1.055 293 V CA 1.793 64.088 62.300 -0.008 0.000 1.038 293 V CB -0.686 31.120 31.823 -0.029 0.000 0.651 293 V HN 0.375 nan 8.190 nan 0.000 0.450 294 R N 0.029 120.538 120.500 0.014 0.000 2.105 294 R HA -0.213 4.123 4.340 -0.007 0.000 0.239 294 R C 2.260 178.556 176.300 -0.006 0.000 1.135 294 R CA 2.078 58.182 56.100 0.007 0.000 0.967 294 R CB -0.131 30.166 30.300 -0.005 0.000 0.861 294 R HN 0.654 nan 8.270 nan 0.000 0.442 295 E N 0.014 120.208 120.200 -0.009 0.000 2.158 295 E HA -0.108 4.238 4.350 -0.007 0.000 0.191 295 E C 2.050 178.584 176.600 -0.110 0.000 0.982 295 E CA 0.717 57.042 56.400 -0.125 0.000 0.823 295 E CB 0.046 29.635 29.700 -0.184 0.000 0.766 295 E HN 0.318 nan 8.360 nan 0.000 0.468 296 L N 0.767 122.067 121.223 0.128 0.000 2.141 296 L HA -0.138 4.198 4.340 -0.007 0.000 0.209 296 L C 2.413 179.369 176.870 0.144 0.000 1.094 296 L CA 0.991 55.974 54.840 0.239 0.000 0.763 296 L CB -0.284 41.900 42.059 0.208 0.000 0.908 296 L HN 0.137 nan 8.230 nan 0.000 0.437 297 T N -0.921 113.676 114.554 0.072 0.000 2.788 297 T HA -0.144 4.202 4.350 -0.007 0.000 0.268 297 T C 1.742 176.459 174.700 0.028 0.000 1.044 297 T CA 1.163 63.295 62.100 0.053 0.000 1.139 297 T CB -0.047 68.855 68.868 0.056 0.000 0.867 297 T HN 0.331 nan 8.240 nan 0.000 0.454 298 E N 0.516 120.718 120.200 0.004 0.000 2.051 298 E HA 0.014 4.360 4.350 -0.007 0.000 0.189 298 E C 1.921 178.507 176.600 -0.025 0.000 0.979 298 E CA 0.466 56.852 56.400 -0.023 0.000 0.803 298 E CB -0.548 29.115 29.700 -0.062 0.000 0.761 298 E HN 0.478 nan 8.360 nan 0.000 0.451 299 F N 2.467 122.309 119.950 -0.180 0.000 2.115 299 F HA -0.285 4.238 4.527 -0.007 0.000 0.300 299 F C 2.261 177.977 175.800 -0.141 0.000 1.092 299 F CA 1.664 59.575 58.000 -0.149 0.000 1.245 299 F CB -0.415 38.522 39.000 -0.105 0.000 0.995 299 F HN -0.011 nan 8.300 nan 0.000 0.481 300 A N 0.210 122.863 122.820 -0.278 0.000 1.933 300 A HA -0.235 4.081 4.320 -0.007 0.000 0.218 300 A C 2.241 179.521 177.584 -0.506 0.000 1.175 300 A CA 1.883 53.520 52.037 -0.666 0.000 0.628 300 A CB -0.739 17.731 19.000 -0.883 0.000 0.814 300 A HN 0.504 nan 8.150 nan 0.000 0.444 301 K N 0.025 120.324 120.400 -0.168 0.000 2.160 301 K HA -0.114 4.202 4.320 -0.007 0.000 0.206 301 K C 1.843 178.390 176.600 -0.089 0.000 1.047 301 K CA 1.603 57.891 56.287 0.002 0.000 0.930 301 K CB -0.204 32.300 32.500 0.007 0.000 0.720 301 K HN 0.406 nan 8.250 nan 0.000 0.450 302 S N 0.625 116.184 115.700 -0.235 0.000 2.603 302 S HA 0.116 4.582 4.470 -0.007 0.000 0.220 302 S C 0.606 175.018 174.600 -0.312 0.000 0.967 302 S CA 0.026 58.076 58.200 -0.251 0.000 0.920 302 S CB -0.014 63.035 63.200 -0.252 0.000 0.773 302 S HN 0.157 nan 8.310 nan 0.000 0.529 303 I N 3.498 123.855 120.570 -0.355 0.000 2.421 303 I HA 0.137 4.303 4.170 -0.007 0.000 0.291 303 I C -2.485 173.580 176.117 -0.087 0.000 1.089 303 I CA -2.256 58.882 61.300 -0.270 0.000 1.354 303 I CB 0.424 38.257 38.000 -0.278 0.000 1.413 303 I HN -0.155 nan 8.210 nan 0.000 0.513 304 P HA -0.056 nan 4.420 nan 0.000 0.256 304 P C 0.244 177.584 177.300 0.067 0.000 1.173 304 P CA 0.772 63.857 63.100 -0.025 0.000 0.768 304 P CB 0.452 32.144 31.700 -0.013 0.000 0.758 305 S N 0.350 116.082 115.700 0.053 0.000 2.857 305 S HA -0.253 4.213 4.470 -0.007 0.000 0.268 305 S C 0.796 175.437 174.600 0.068 0.000 1.297 305 S CA 0.847 59.074 58.200 0.046 0.000 1.280 305 S CB -2.468 60.756 63.200 0.040 0.000 1.562 305 S HN 0.569 nan 8.310 nan 0.000 0.661 306 F N 2.854 122.782 119.950 -0.037 0.000 2.075 306 F HA -0.155 4.370 4.527 -0.004 0.000 0.297 306 F C 2.197 177.977 175.800 -0.033 0.000 1.113 306 F CA 2.088 60.069 58.000 -0.031 0.000 1.218 306 F CB -0.415 38.559 39.000 -0.043 0.000 0.984 306 F HN 0.264 nan 8.300 nan 0.000 0.472 307 S N -0.169 115.565 115.700 0.057 0.000 2.440 307 S HA -0.255 4.211 4.470 -0.007 0.000 0.240 307 S C 2.099 176.632 174.600 -0.111 0.000 1.014 307 S CA 1.274 59.449 58.200 -0.041 0.000 0.980 307 S CB -0.872 62.343 63.200 0.024 0.000 0.775 307 S HN 0.647 nan 8.310 nan 0.000 0.499 308 S N 0.875 116.506 115.700 -0.115 0.000 2.489 308 S HA 0.118 4.584 4.470 -0.007 0.000 0.228 308 S C 0.619 175.078 174.600 -0.235 0.000 0.995 308 S CA -0.071 58.046 58.200 -0.138 0.000 0.934 308 S CB -0.531 62.605 63.200 -0.106 0.000 0.771 308 S HN 0.374 nan 8.310 nan 0.000 0.522 309 L N 0.961 122.010 121.223 -0.290 0.000 2.466 309 L HA 0.375 4.711 4.340 -0.007 0.000 0.257 309 L C 0.396 177.106 176.870 -0.265 0.000 1.189 309 L CA -0.941 53.690 54.840 -0.349 0.000 0.813 309 L CB 0.070 41.911 42.059 -0.364 0.000 1.118 309 L HN 0.166 nan 8.230 nan 0.000 0.471 310 F N 0.648 120.525 119.950 -0.123 0.000 2.595 310 F HA -0.119 4.407 4.527 -0.001 0.000 0.359 310 F C 1.279 177.012 175.800 -0.111 0.000 1.147 310 F CA -0.525 57.420 58.000 -0.093 0.000 1.341 310 F CB 0.358 39.321 39.000 -0.061 0.000 1.104 310 F HN 0.399 nan 8.300 nan 0.000 0.603 311 L N 3.441 124.755 121.223 0.153 0.000 2.021 311 L HA -0.312 4.024 4.340 -0.007 0.000 0.215 311 L C 2.204 179.100 176.870 0.044 0.000 1.074 311 L CA 2.113 56.985 54.840 0.052 0.000 0.760 311 L CB -0.991 41.095 42.059 0.044 0.000 0.889 311 L HN 0.747 nan 8.230 nan 0.000 0.433 312 N N -2.077 116.660 118.700 0.062 0.000 2.300 312 N HA -0.155 4.581 4.740 -0.007 0.000 0.179 312 N C 1.210 176.763 175.510 0.071 0.000 1.016 312 N CA 1.137 54.219 53.050 0.053 0.000 0.876 312 N CB -0.522 37.980 38.487 0.025 0.000 0.979 312 N HN 0.327 nan 8.380 nan 0.000 0.432 313 D N 1.452 121.904 120.400 0.086 0.000 2.117 313 D HA -0.128 4.508 4.640 -0.007 0.000 0.197 313 D C 2.064 178.370 176.300 0.010 0.000 0.987 313 D CA 1.019 55.055 54.000 0.061 0.000 0.829 313 D CB -0.242 40.597 40.800 0.066 0.000 0.961 313 D HN 0.403 nan 8.370 nan 0.000 0.460 314 Q N -0.011 119.730 119.800 -0.099 0.000 2.061 314 Q HA -0.110 4.226 4.340 -0.007 0.000 0.204 314 Q C 2.299 178.383 176.000 0.141 0.000 0.984 314 Q CA 0.990 56.699 55.803 -0.158 0.000 0.846 314 Q CB 0.028 28.584 28.738 -0.304 0.000 0.902 314 Q HN 0.160 nan 8.270 nan 0.000 0.421 315 V N 0.306 120.284 119.914 0.108 0.000 2.515 315 V HA -0.233 3.883 4.120 -0.007 0.000 0.250 315 V C 2.056 178.253 176.094 0.171 0.000 1.058 315 V CA 2.034 64.414 62.300 0.133 0.000 1.064 315 V CB -0.711 31.167 31.823 0.092 0.000 0.675 315 V HN 0.438 nan 8.190 nan 0.000 0.461 316 T N 0.261 114.928 114.554 0.188 0.000 2.812 316 T HA -0.024 4.322 4.350 -0.007 0.000 0.264 316 T C 1.921 176.816 174.700 0.325 0.000 1.042 316 T CA 1.190 63.460 62.100 0.284 0.000 1.140 316 T CB -0.209 68.775 68.868 0.192 0.000 0.870 316 T HN 0.263 nan 8.240 nan 0.000 0.445 317 L N 0.488 121.869 121.223 0.263 0.000 1.989 317 L HA -0.099 4.237 4.340 -0.007 0.000 0.211 317 L C 2.528 179.552 176.870 0.257 0.000 1.071 317 L CA 1.411 56.419 54.840 0.280 0.000 0.749 317 L CB -0.664 41.620 42.059 0.376 0.000 0.890 317 L HN 0.261 nan 8.230 nan 0.000 0.431 318 L N -0.197 121.180 121.223 0.258 0.000 2.017 318 L HA -0.237 4.099 4.340 -0.007 0.000 0.208 318 L C 2.669 179.616 176.870 0.128 0.000 1.073 318 L CA 1.369 56.315 54.840 0.177 0.000 0.745 318 L CB -0.558 41.609 42.059 0.181 0.000 0.894 318 L HN 0.214 nan 8.230 nan 0.000 0.432 319 K N 0.041 120.506 120.400 0.109 0.000 2.089 319 K HA -0.244 4.072 4.320 -0.007 0.000 0.210 319 K C 1.618 178.128 176.600 -0.150 0.000 1.048 319 K CA 1.951 58.213 56.287 -0.043 0.000 0.926 319 K CB -0.317 32.125 32.500 -0.097 0.000 0.714 319 K HN 0.252 nan 8.250 nan 0.000 0.448 320 Y N -1.502 118.846 120.300 0.080 0.000 2.458 320 Y HA 0.301 4.846 4.550 -0.009 0.000 0.256 320 Y C 1.726 177.660 175.900 0.055 0.000 1.159 320 Y CA 0.276 58.410 58.100 0.057 0.000 1.261 320 Y CB 1.277 39.763 38.460 0.044 0.000 1.119 320 Y HN 0.272 nan 8.280 nan 0.000 0.524 321 G N -1.307 107.591 108.800 0.165 0.000 2.649 321 G HA2 -0.013 3.943 3.960 -0.007 0.000 0.199 321 G HA3 -0.013 3.943 3.960 -0.007 0.000 0.199 321 G C 1.420 176.364 174.900 0.072 0.000 1.085 321 G CA 0.607 45.773 45.100 0.109 0.000 0.804 321 G HN 0.183 nan 8.290 nan 0.000 0.671 322 V N -0.888 119.076 119.914 0.083 0.000 2.407 322 V HA -0.168 3.947 4.120 -0.007 0.000 0.248 322 V C 2.243 178.307 176.094 -0.051 0.000 1.055 322 V CA 2.352 64.663 62.300 0.019 0.000 1.049 322 V CB -1.127 30.696 31.823 0.001 0.000 0.662 322 V HN 0.299 nan 8.190 nan 0.000 0.455 323 H N 0.913 119.961 119.070 -0.037 0.000 2.357 323 H HA -0.000 4.551 4.556 -0.008 0.000 0.301 323 H C 2.398 177.709 175.328 -0.027 0.000 1.082 323 H CA 1.993 58.012 56.048 -0.049 0.000 1.342 323 H CB -0.212 29.515 29.762 -0.059 0.000 1.389 323 H HN 0.546 nan 8.280 nan 0.000 0.511 324 E N 0.222 120.457 120.200 0.058 0.000 2.065 324 E HA -0.275 4.071 4.350 -0.007 0.000 0.201 324 E C 2.413 178.971 176.600 -0.070 0.000 1.016 324 E CA 1.091 57.461 56.400 -0.051 0.000 0.818 324 E CB -0.210 29.440 29.700 -0.083 0.000 0.749 324 E HN 0.527 nan 8.360 nan 0.000 0.453 325 A N 0.969 123.746 122.820 -0.071 0.000 1.902 325 A HA -0.174 4.141 4.320 -0.007 0.000 0.217 325 A C 2.195 179.714 177.584 -0.108 0.000 1.181 325 A CA 1.115 53.095 52.037 -0.095 0.000 0.623 325 A CB -0.577 18.383 19.000 -0.067 0.000 0.818 325 A HN 0.148 nan 8.150 nan 0.000 0.443 326 I N -1.958 118.533 120.570 -0.131 0.000 2.127 326 I HA -0.272 3.894 4.170 -0.007 0.000 0.241 326 I C 2.280 178.304 176.117 -0.156 0.000 1.075 326 I CA 1.647 62.831 61.300 -0.193 0.000 1.334 326 I CB -0.290 37.538 38.000 -0.287 0.000 1.040 326 I HN 0.427 nan 8.210 nan 0.000 0.405 327 F N 0.663 120.454 119.950 -0.265 0.000 2.192 327 F HA -0.344 4.178 4.527 -0.007 0.000 0.301 327 F C 2.364 177.976 175.800 -0.312 0.000 1.079 327 F CA 1.472 59.279 58.000 -0.321 0.000 1.303 327 F CB -0.080 38.673 39.000 -0.413 0.000 1.024 327 F HN 0.076 nan 8.300 nan 0.000 0.494 328 A N -0.699 122.120 122.820 -0.000 0.000 1.935 328 A HA -0.082 4.234 4.320 -0.007 0.000 0.214 328 A C 2.079 179.706 177.584 0.071 0.000 1.178 328 A CA 1.004 53.043 52.037 0.003 0.000 0.640 328 A CB -0.502 18.535 19.000 0.062 0.000 0.825 328 A HN 0.382 nan 8.150 nan 0.000 0.447 329 M N 0.029 119.631 119.600 0.003 0.000 2.476 329 M HA -0.045 4.431 4.480 -0.007 0.000 0.262 329 M C 1.836 178.104 176.300 -0.052 0.000 1.079 329 M CA 0.877 56.160 55.300 -0.029 0.000 1.104 329 M CB -0.326 32.154 32.600 -0.200 0.000 1.409 329 M HN 0.570 nan 8.290 nan 0.000 0.467 330 L N -1.795 119.373 121.223 -0.092 0.000 2.395 330 L HA 0.254 4.590 4.340 -0.007 0.000 0.218 330 L C 2.297 179.130 176.870 -0.062 0.000 1.130 330 L CA 1.250 56.011 54.840 -0.132 0.000 0.826 330 L CB -1.255 40.647 42.059 -0.262 0.000 0.941 330 L HN 0.042 nan 8.230 nan 0.000 0.451 331 A N 0.036 122.889 122.820 0.056 0.000 1.972 331 A HA -0.142 4.174 4.320 -0.007 0.000 0.219 331 A C 2.414 180.067 177.584 0.114 0.000 1.169 331 A CA 1.772 53.891 52.037 0.136 0.000 0.635 331 A CB -0.914 18.288 19.000 0.337 0.000 0.810 331 A HN 0.546 nan 8.150 nan 0.000 0.446 332 S N -0.169 115.595 115.700 0.108 0.000 2.400 332 S HA -0.154 4.311 4.470 -0.007 0.000 0.232 332 S C 1.533 176.173 174.600 0.066 0.000 1.025 332 S CA 1.581 59.838 58.200 0.094 0.000 0.993 332 S CB -0.510 62.742 63.200 0.086 0.000 0.808 332 S HN 0.835 nan 8.310 nan 0.000 0.478 333 I N -1.769 118.820 120.570 0.031 0.000 3.941 333 I HA 0.380 4.546 4.170 -0.007 0.000 0.335 333 I C -0.407 175.737 176.117 0.046 0.000 1.402 333 I CA -0.267 61.056 61.300 0.037 0.000 1.112 333 I CB 0.371 38.372 38.000 0.003 0.000 1.043 333 I HN -0.114 nan 8.210 nan 0.000 0.395 334 V N 3.110 123.042 119.914 0.030 0.000 2.555 334 V HA 0.475 4.591 4.120 -0.007 0.000 0.302 334 V C -0.660 175.510 176.094 0.126 0.000 1.038 334 V CA -0.446 61.868 62.300 0.024 0.000 0.887 334 V CB 1.837 33.561 31.823 -0.165 0.000 0.991 334 V HN 0.635 nan 8.190 nan 0.000 0.434 335 N N 2.880 121.715 118.700 0.225 0.000 2.761 335 N HA 0.368 5.104 4.740 -0.007 0.000 0.283 335 N C 0.590 176.271 175.510 0.285 0.000 1.377 335 N CA -0.815 52.366 53.050 0.219 0.000 0.791 335 N CB 0.740 39.335 38.487 0.181 0.000 1.540 335 N HN 0.498 nan 8.380 nan 0.000 0.539 336 K N -1.262 119.268 120.400 0.218 0.000 2.293 336 K HA -0.193 4.123 4.320 -0.007 0.000 0.204 336 K C -0.334 176.378 176.600 0.187 0.000 1.045 336 K CA 2.134 58.540 56.287 0.198 0.000 0.933 336 K CB -0.376 32.197 32.500 0.122 0.000 0.736 336 K HN 0.505 nan 8.250 nan 0.000 0.463 337 D N -0.059 120.489 120.400 0.246 0.000 2.301 337 D HA 0.163 4.799 4.640 -0.007 0.000 0.206 337 D C 0.869 177.333 176.300 0.275 0.000 0.979 337 D CA 0.952 55.103 54.000 0.252 0.000 0.874 337 D CB 0.891 41.876 40.800 0.308 0.000 0.968 337 D HN 0.474 nan 8.370 nan 0.000 0.510 338 G N -0.495 108.516 108.800 0.351 0.000 2.452 338 G HA2 0.338 4.294 3.960 -0.007 0.000 0.224 338 G HA3 0.338 4.294 3.960 -0.007 0.000 0.224 338 G C -2.177 172.708 174.900 -0.025 0.000 1.208 338 G CA -0.856 44.270 45.100 0.042 0.000 0.946 338 G HN 0.095 nan 8.290 nan 0.000 0.481 339 L N 0.478 121.370 121.223 -0.551 0.000 2.409 339 L HA 0.754 5.090 4.340 -0.007 0.000 0.272 339 L C -0.657 176.090 176.870 -0.205 0.000 0.980 339 L CA -0.767 53.936 54.840 -0.228 0.000 0.826 339 L CB 1.767 43.747 42.059 -0.131 0.000 1.268 339 L HN 0.636 nan 8.230 nan 0.000 0.407 340 L N 6.377 127.678 121.223 0.129 0.000 2.281 340 L HA 0.563 4.898 4.340 -0.007 0.000 0.285 340 L C -0.424 176.508 176.870 0.102 0.000 1.074 340 L CA -0.344 54.645 54.840 0.249 0.000 0.817 340 L CB 1.145 43.348 42.059 0.240 0.000 1.168 340 L HN 0.692 nan 8.230 nan 0.000 0.434 341 V N 1.880 121.857 119.914 0.105 0.000 3.155 341 V HA 0.821 4.937 4.120 -0.007 0.000 0.313 341 V C 0.465 176.601 176.094 0.071 0.000 1.162 341 V CA -0.456 61.879 62.300 0.058 0.000 1.048 341 V CB 1.385 33.228 31.823 0.035 0.000 1.092 341 V HN 0.967 nan 8.190 nan 0.000 0.447 342 A N 1.526 124.372 122.820 0.044 0.000 2.610 342 A HA -0.194 4.122 4.320 -0.007 0.000 0.299 342 A C 0.906 178.516 177.584 0.042 0.000 1.487 342 A CA 1.231 53.292 52.037 0.040 0.000 0.743 342 A CB -2.621 16.410 19.000 0.052 0.000 1.070 342 A HN 2.446 nan 8.150 nan 0.000 0.439 343 N N -2.173 116.547 118.700 0.034 0.000 2.708 343 N HA -0.071 4.665 4.740 -0.007 0.000 0.249 343 N C 1.439 176.978 175.510 0.048 0.000 1.097 343 N CA 3.030 56.100 53.050 0.034 0.000 0.710 343 N CB -1.145 37.356 38.487 0.024 0.000 1.032 343 N HN 2.518 nan 8.380 nan 0.000 0.551 344 G N -2.980 105.860 108.800 0.066 0.000 2.184 344 G HA2 -0.211 3.745 3.960 -0.007 0.000 0.206 344 G HA3 -0.211 3.745 3.960 -0.007 0.000 0.206 344 G C 0.579 175.536 174.900 0.095 0.000 0.995 344 G CA 0.868 46.016 45.100 0.080 0.000 0.651 344 G HN 1.189 nan 8.290 nan 0.000 0.511 345 S N -0.760 115.001 115.700 0.103 0.000 2.520 345 S HA 0.598 5.064 4.470 -0.007 0.000 0.219 345 S C 1.111 175.813 174.600 0.171 0.000 1.028 345 S CA 1.257 59.524 58.200 0.111 0.000 0.921 345 S CB 0.513 63.759 63.200 0.077 0.000 0.844 345 S HN 1.705 nan 8.310 nan 0.000 0.495 346 G N 0.313 109.230 108.800 0.195 0.000 2.658 346 G HA2 0.660 4.616 3.960 -0.007 0.000 0.292 346 G HA3 0.660 4.616 3.960 -0.007 0.000 0.292 346 G C -2.036 173.042 174.900 0.297 0.000 1.320 346 G CA -0.796 44.465 45.100 0.268 0.000 0.933 346 G HN 0.266 nan 8.290 nan 0.000 0.476 347 F N 0.793 120.801 119.950 0.096 0.000 2.573 347 F HA 0.569 5.092 4.527 -0.007 0.000 0.316 347 F C -0.962 174.888 175.800 0.084 0.000 1.148 347 F CA -0.811 57.234 58.000 0.075 0.000 0.940 347 F CB 2.263 41.292 39.000 0.049 0.000 1.214 347 F HN 0.360 nan 8.300 nan 0.000 0.448 348 V N 4.623 124.316 119.914 -0.369 0.000 2.347 348 V HA 0.328 4.444 4.120 -0.007 0.000 0.280 348 V C 0.073 175.979 176.094 -0.313 0.000 1.021 348 V CA -0.639 61.566 62.300 -0.159 0.000 0.847 348 V CB 1.453 33.284 31.823 0.014 0.000 0.990 348 V HN 0.849 nan 8.190 nan 0.000 0.444 349 T N 2.070 116.582 114.554 -0.070 0.000 2.930 349 T HA 0.161 4.507 4.350 -0.007 0.000 0.306 349 T C 1.204 175.884 174.700 -0.033 0.000 1.045 349 T CA -0.217 61.867 62.100 -0.027 0.000 1.134 349 T CB 0.943 69.898 68.868 0.145 0.000 0.961 349 T HN 0.652 nan 8.240 nan 0.000 0.545 350 R N 1.349 121.774 120.500 -0.124 0.000 2.113 350 R HA -0.224 4.112 4.340 -0.007 0.000 0.244 350 R C 2.342 178.506 176.300 -0.227 0.000 1.142 350 R CA 2.282 58.148 56.100 -0.390 0.000 0.953 350 R CB -0.404 29.574 30.300 -0.536 0.000 0.860 350 R HN 0.983 nan 8.270 nan 0.000 0.438 351 E N -0.578 119.579 120.200 -0.072 0.000 2.085 351 E HA -0.250 4.096 4.350 -0.007 0.000 0.194 351 E C 1.777 178.426 176.600 0.081 0.000 0.994 351 E CA 1.452 57.852 56.400 -0.001 0.000 0.801 351 E CB -0.308 29.418 29.700 0.044 0.000 0.743 351 E HN 0.399 nan 8.360 nan 0.000 0.453 352 F N 1.469 121.405 119.950 -0.024 0.000 2.134 352 F HA -0.115 4.408 4.527 -0.007 0.000 0.299 352 F C 1.850 177.647 175.800 -0.005 0.000 1.097 352 F CA 1.303 59.305 58.000 0.003 0.000 1.264 352 F CB -0.349 38.662 39.000 0.018 0.000 1.001 352 F HN 0.028 nan 8.300 nan 0.000 0.479 353 L N -0.295 120.795 121.223 -0.221 0.000 2.141 353 L HA -0.153 4.183 4.340 -0.007 0.000 0.209 353 L C 2.590 179.353 176.870 -0.178 0.000 1.094 353 L CA 1.123 55.792 54.840 -0.285 0.000 0.763 353 L CB -0.604 41.381 42.059 -0.123 0.000 0.908 353 L HN 0.060 nan 8.230 nan 0.000 0.437 354 R N -0.018 120.400 120.500 -0.137 0.000 2.148 354 R HA -0.096 4.239 4.340 -0.007 0.000 0.227 354 R C 1.883 178.153 176.300 -0.050 0.000 1.103 354 R CA 1.268 57.318 56.100 -0.083 0.000 0.983 354 R CB -0.157 30.093 30.300 -0.083 0.000 0.874 354 R HN 0.283 nan 8.270 nan 0.000 0.451 355 S N 0.552 116.222 115.700 -0.049 0.000 2.871 355 S HA 0.178 4.644 4.470 -0.007 0.000 0.254 355 S C 0.081 174.658 174.600 -0.038 0.000 1.088 355 S CA -0.322 57.880 58.200 0.004 0.000 1.166 355 S CB -0.383 62.884 63.200 0.112 0.000 0.826 355 S HN 0.068 nan 8.310 nan 0.000 0.471 356 L N 0.960 122.146 121.223 -0.061 0.000 2.386 356 L HA 0.525 4.861 4.340 -0.007 0.000 0.271 356 L C 0.631 177.520 176.870 0.031 0.000 0.993 356 L CA -1.098 53.711 54.840 -0.052 0.000 0.819 356 L CB 1.564 43.559 42.059 -0.108 0.000 1.294 356 L HN 0.133 nan 8.230 nan 0.000 0.414 357 R N 2.292 122.827 120.500 0.059 0.000 2.614 357 R HA -0.039 4.297 4.340 -0.007 0.000 0.335 357 R C -0.147 176.264 176.300 0.186 0.000 0.859 357 R CA 0.170 56.338 56.100 0.113 0.000 1.123 357 R CB 0.177 30.558 30.300 0.135 0.000 0.887 357 R HN 0.532 nan 8.270 nan 0.000 0.407 358 K N 3.899 124.343 120.400 0.073 0.000 2.440 358 K HA 0.058 4.374 4.320 -0.007 0.000 0.270 358 K C -1.776 174.761 176.600 -0.104 0.000 0.980 358 K CA -0.887 55.396 56.287 -0.007 0.000 0.953 358 K CB -0.009 32.471 32.500 -0.032 0.000 0.925 358 K HN 0.497 nan 8.250 nan 0.000 0.497 359 P HA 0.057 nan 4.420 nan 0.000 0.231 359 P C 0.920 177.998 177.300 -0.370 0.000 1.168 359 P CA 0.562 63.429 63.100 -0.389 0.000 0.779 359 P CB -0.241 31.156 31.700 -0.505 0.000 0.844 360 F N 2.244 122.053 119.950 -0.234 0.000 2.027 360 F HA -0.279 4.244 4.527 -0.007 0.000 0.297 360 F C 2.785 178.579 175.800 -0.010 0.000 1.129 360 F CA 2.273 60.127 58.000 -0.242 0.000 1.195 360 F CB -1.985 36.838 39.000 -0.294 0.000 0.960 360 F HN -0.008 nan 8.300 nan 0.000 0.485 361 S N -0.125 115.671 115.700 0.161 0.000 2.365 361 S HA -0.253 4.213 4.470 -0.007 0.000 0.225 361 S C 1.703 176.349 174.600 0.077 0.000 1.039 361 S CA 1.754 60.008 58.200 0.090 0.000 1.033 361 S CB -0.878 62.343 63.200 0.036 0.000 0.887 361 S HN 0.344 nan 8.310 nan 0.000 0.447 362 D N 1.136 121.558 120.400 0.037 0.000 2.219 362 D HA 0.044 4.680 4.640 -0.007 0.000 0.205 362 D C 1.788 178.123 176.300 0.058 0.000 0.970 362 D CA 0.582 54.601 54.000 0.031 0.000 0.851 362 D CB -0.332 40.464 40.800 -0.007 0.000 0.943 362 D HN 0.398 nan 8.370 nan 0.000 0.488 363 I N 1.133 121.738 120.570 0.058 0.000 2.500 363 I HA -0.122 4.044 4.170 -0.007 0.000 0.252 363 I C 1.947 178.187 176.117 0.205 0.000 1.142 363 I CA 0.663 62.024 61.300 0.101 0.000 1.451 363 I CB -0.167 37.836 38.000 0.005 0.000 1.093 363 I HN -0.074 nan 8.210 nan 0.000 0.430 364 I N -0.144 120.563 120.570 0.228 0.000 2.439 364 I HA -0.166 4.000 4.170 -0.007 0.000 0.251 364 I C 2.222 178.488 176.117 0.249 0.000 1.139 364 I CA 1.438 62.866 61.300 0.214 0.000 1.438 364 I CB -0.735 37.386 38.000 0.202 0.000 1.085 364 I HN 0.046 nan 8.210 nan 0.000 0.427 365 E N 1.812 122.140 120.200 0.214 0.000 2.070 365 E HA -0.180 4.166 4.350 -0.007 0.000 0.197 365 E C -0.223 176.547 176.600 0.284 0.000 1.004 365 E CA 2.262 58.796 56.400 0.224 0.000 0.805 365 E CB -1.477 28.297 29.700 0.124 0.000 0.744 365 E HN 0.404 nan 8.360 nan 0.000 0.451 366 P HA -0.214 nan 4.420 nan 0.000 0.217 366 P C 0.736 178.266 177.300 0.384 0.000 1.148 366 P CA 1.689 64.970 63.100 0.302 0.000 0.834 366 P CB -0.022 31.858 31.700 0.301 0.000 0.783 367 K N -1.292 119.273 120.400 0.275 0.000 2.032 367 K HA -0.132 4.184 4.320 -0.007 0.000 0.209 367 K C 2.062 178.718 176.600 0.095 0.000 1.048 367 K CA 1.483 57.792 56.287 0.038 0.000 0.927 367 K CB -1.130 31.145 32.500 -0.374 0.000 0.712 367 K HN 0.248 nan 8.250 nan 0.000 0.441 368 F N 1.893 121.920 119.950 0.128 0.000 2.146 368 F HA -0.114 4.410 4.527 -0.006 0.000 0.298 368 F C 2.563 178.458 175.800 0.159 0.000 1.096 368 F CA 1.163 59.237 58.000 0.122 0.000 1.275 368 F CB -0.364 38.681 39.000 0.074 0.000 1.008 368 F HN 0.135 nan 8.300 nan 0.000 0.480 369 E N -0.366 120.053 120.200 0.365 0.000 2.070 369 E HA -0.289 4.057 4.350 -0.007 0.000 0.197 369 E C 2.105 178.860 176.600 0.258 0.000 1.004 369 E CA 1.764 58.324 56.400 0.266 0.000 0.805 369 E CB -0.395 29.450 29.700 0.241 0.000 0.744 369 E HN 0.444 nan 8.360 nan 0.000 0.451 370 F N 0.783 120.841 119.950 0.181 0.000 2.128 370 F HA -0.100 4.423 4.527 -0.006 0.000 0.295 370 F C 2.173 178.078 175.800 0.176 0.000 1.100 370 F CA 1.456 59.557 58.000 0.168 0.000 1.260 370 F CB -0.269 38.861 39.000 0.218 0.000 1.009 370 F HN -0.047 nan 8.300 nan 0.000 0.476 371 A N -0.059 122.885 122.820 0.205 0.000 1.933 371 A HA -0.105 4.211 4.320 -0.007 0.000 0.218 371 A C 2.213 179.836 177.584 0.066 0.000 1.175 371 A CA 1.856 53.962 52.037 0.114 0.000 0.628 371 A CB -1.359 17.697 19.000 0.094 0.000 0.814 371 A HN 0.304 nan 8.150 nan 0.000 0.444 372 V N -0.187 119.782 119.914 0.092 0.000 2.358 372 V HA -0.252 3.863 4.120 -0.007 0.000 0.246 372 V C 2.441 178.542 176.094 0.012 0.000 1.047 372 V CA 2.383 64.728 62.300 0.074 0.000 1.035 372 V CB -0.666 31.224 31.823 0.111 0.000 0.658 372 V HN 0.523 nan 8.190 nan 0.000 0.452 373 K N -0.631 119.755 120.400 -0.023 0.000 2.001 373 K HA -0.114 4.201 4.320 -0.007 0.000 0.208 373 K C 2.026 178.558 176.600 -0.114 0.000 1.048 373 K CA 1.651 57.899 56.287 -0.065 0.000 0.932 373 K CB -0.427 32.033 32.500 -0.066 0.000 0.715 373 K HN 0.321 nan 8.250 nan 0.000 0.437 374 F N 2.583 122.284 119.950 -0.416 0.000 2.091 374 F HA -0.273 4.250 4.527 -0.007 0.000 0.299 374 F C 1.676 177.343 175.800 -0.223 0.000 1.103 374 F CA 1.609 59.355 58.000 -0.424 0.000 1.228 374 F CB -0.309 38.270 39.000 -0.701 0.000 0.984 374 F HN 0.078 nan 8.300 nan 0.000 0.477 375 N N 0.337 119.002 118.700 -0.057 0.000 2.430 375 N HA -0.136 4.600 4.740 -0.007 0.000 0.186 375 N C 1.788 177.226 175.510 -0.120 0.000 1.032 375 N CA 1.064 54.066 53.050 -0.079 0.000 0.893 375 N CB -0.613 37.883 38.487 0.015 0.000 0.957 375 N HN 0.417 nan 8.380 nan 0.000 0.442 376 A N 0.408 123.154 122.820 -0.124 0.000 1.968 376 A HA 0.021 4.337 4.320 -0.007 0.000 0.217 376 A C 2.116 179.612 177.584 -0.146 0.000 1.169 376 A CA 0.582 52.558 52.037 -0.103 0.000 0.638 376 A CB -0.465 18.490 19.000 -0.075 0.000 0.812 376 A HN 0.239 nan 8.150 nan 0.000 0.446 377 L N -1.074 120.002 121.223 -0.244 0.000 2.362 377 L HA -0.079 4.257 4.340 -0.007 0.000 0.219 377 L C 0.343 177.044 176.870 -0.282 0.000 1.134 377 L CA 0.891 55.553 54.840 -0.297 0.000 0.807 377 L CB -0.653 41.130 42.059 -0.461 0.000 0.927 377 L HN 0.474 nan 8.230 nan 0.000 0.447 378 E N 0.260 120.320 120.200 -0.234 0.000 2.442 378 E HA -0.183 4.163 4.350 -0.007 0.000 0.256 378 E C -0.286 176.265 176.600 -0.082 0.000 1.095 378 E CA -0.085 56.245 56.400 -0.116 0.000 0.747 378 E CB -1.571 28.110 29.700 -0.033 0.000 1.310 378 E HN 0.412 nan 8.360 nan 0.000 0.396 379 L N 0.834 121.931 121.223 -0.210 0.000 2.464 379 L HA 0.263 4.599 4.340 -0.007 0.000 0.264 379 L C 0.979 177.842 176.870 -0.012 0.000 1.199 379 L CA -0.027 54.726 54.840 -0.146 0.000 0.818 379 L CB 0.215 42.100 42.059 -0.291 0.000 1.102 379 L HN 0.175 nan 8.230 nan 0.000 0.473 380 D N -1.543 118.881 120.400 0.041 0.000 2.553 380 D HA 0.137 4.773 4.640 -0.007 0.000 0.249 380 D C 0.145 176.440 176.300 -0.009 0.000 1.062 380 D CA -0.646 53.371 54.000 0.028 0.000 1.085 380 D CB 0.775 41.584 40.800 0.015 0.000 1.350 380 D HN 0.393 nan 8.370 nan 0.000 0.575 381 D N -0.454 119.946 120.400 0.000 0.000 2.117 381 D HA -0.166 4.470 4.640 -0.007 0.000 0.197 381 D C 1.881 178.008 176.300 -0.288 0.000 0.987 381 D CA 2.097 56.083 54.000 -0.024 0.000 0.829 381 D CB -0.004 40.986 40.800 0.316 0.000 0.961 381 D HN 0.510 nan 8.370 nan 0.000 0.460 382 S N 1.210 116.626 115.700 -0.474 0.000 2.382 382 S HA -0.162 4.304 4.470 -0.007 0.000 0.228 382 S C 1.495 175.877 174.600 -0.365 0.000 1.027 382 S CA 1.033 58.838 58.200 -0.658 0.000 0.991 382 S CB -0.118 62.533 63.200 -0.915 0.000 0.823 382 S HN 0.081 nan 8.310 nan 0.000 0.469 383 D N 2.130 122.469 120.400 -0.101 0.000 2.084 383 D HA -0.023 4.613 4.640 -0.007 0.000 0.194 383 D C 2.049 178.363 176.300 0.024 0.000 0.990 383 D CA 1.132 55.154 54.000 0.037 0.000 0.826 383 D CB -0.580 40.269 40.800 0.083 0.000 0.971 383 D HN 0.380 nan 8.370 nan 0.000 0.453 384 L N 0.950 122.152 121.223 -0.036 0.000 2.131 384 L HA -0.147 4.189 4.340 -0.007 0.000 0.210 384 L C 2.566 179.412 176.870 -0.039 0.000 1.092 384 L CA 0.913 55.784 54.840 0.051 0.000 0.759 384 L CB -0.354 41.722 42.059 0.028 0.000 0.903 384 L HN -0.030 nan 8.230 nan 0.000 0.435 385 A N 0.158 122.774 122.820 -0.339 0.000 1.865 385 A HA -0.210 4.106 4.320 -0.007 0.000 0.217 385 A C 2.229 179.965 177.584 0.253 0.000 1.191 385 A CA 1.722 53.684 52.037 -0.124 0.000 0.623 385 A CB -0.774 18.197 19.000 -0.048 0.000 0.826 385 A HN 0.358 nan 8.150 nan 0.000 0.444 386 L N -2.297 119.049 121.223 0.204 0.000 2.093 386 L HA -0.114 4.222 4.340 -0.007 0.000 0.208 386 L C 2.455 179.531 176.870 0.343 0.000 1.085 386 L CA 1.146 56.157 54.840 0.286 0.000 0.755 386 L CB -0.472 41.729 42.059 0.236 0.000 0.904 386 L HN 0.453 nan 8.230 nan 0.000 0.435 387 F N 1.405 121.453 119.950 0.163 0.000 2.095 387 F HA -0.262 4.261 4.527 -0.006 0.000 0.298 387 F C 2.300 178.211 175.800 0.185 0.000 1.104 387 F CA 1.928 60.036 58.000 0.180 0.000 1.232 387 F CB -0.284 38.834 39.000 0.196 0.000 0.987 387 F HN 0.065 nan 8.300 nan 0.000 0.475 388 I N -1.692 118.966 120.570 0.147 0.000 2.406 388 I HA 0.036 4.201 4.170 -0.007 0.000 0.249 388 I C 2.394 178.621 176.117 0.183 0.000 1.122 388 I CA 1.186 62.520 61.300 0.057 0.000 1.431 388 I CB -1.398 36.648 38.000 0.077 0.000 1.087 388 I HN 0.034 nan 8.210 nan 0.000 0.424 389 A N 1.933 124.965 122.820 0.353 0.000 1.903 389 A HA -0.221 4.095 4.320 -0.007 0.000 0.219 389 A C 2.580 180.254 177.584 0.150 0.000 1.191 389 A CA 2.742 54.944 52.037 0.275 0.000 0.638 389 A CB -1.196 17.972 19.000 0.279 0.000 0.823 389 A HN 0.636 nan 8.150 nan 0.000 0.451 390 A N -0.555 122.342 122.820 0.129 0.000 1.930 390 A HA 0.007 4.323 4.320 -0.007 0.000 0.217 390 A C 2.128 179.717 177.584 0.008 0.000 1.175 390 A CA 1.346 53.438 52.037 0.090 0.000 0.627 390 A CB -0.554 18.519 19.000 0.121 0.000 0.815 390 A HN 0.510 nan 8.150 nan 0.000 0.443 391 I N -0.084 120.429 120.570 -0.095 0.000 2.208 391 I HA -0.286 3.880 4.170 -0.007 0.000 0.245 391 I C 2.278 178.391 176.117 -0.007 0.000 1.097 391 I CA 1.431 62.661 61.300 -0.116 0.000 1.363 391 I CB -0.345 37.524 38.000 -0.219 0.000 1.051 391 I HN 0.327 nan 8.210 nan 0.000 0.413 392 I N 0.243 120.832 120.570 0.032 0.000 2.179 392 I HA -0.243 3.922 4.170 -0.007 0.000 0.242 392 I C 1.280 177.466 176.117 0.116 0.000 1.088 392 I CA 1.276 62.617 61.300 0.067 0.000 1.357 392 I CB -0.217 37.794 38.000 0.019 0.000 1.051 392 I HN 0.131 nan 8.210 nan 0.000 0.409 393 L N 1.945 123.237 121.223 0.115 0.000 2.821 393 L HA 0.074 4.410 4.340 -0.007 0.000 0.239 393 L C 0.269 177.201 176.870 0.104 0.000 1.391 393 L CA -0.247 54.681 54.840 0.147 0.000 1.231 393 L CB -0.181 41.976 42.059 0.163 0.000 1.598 393 L HN 0.369 nan 8.230 nan 0.000 0.428 394 C N -0.674 118.677 119.300 0.085 0.000 2.307 394 C HA 0.566 5.022 4.460 -0.007 0.000 0.340 394 C C 1.861 176.882 174.990 0.052 0.000 1.275 394 C CA -0.620 58.432 59.018 0.057 0.000 1.811 394 C CB 0.333 28.095 27.740 0.036 0.000 2.372 394 C HN 0.741 nan 8.230 nan 0.000 0.531 395 G N 2.987 111.811 108.800 0.040 0.000 2.848 395 G HA2 0.017 3.973 3.960 -0.007 0.000 0.208 395 G HA3 0.017 3.973 3.960 -0.007 0.000 0.208 395 G C 0.926 175.830 174.900 0.006 0.000 1.152 395 G CA 0.279 45.396 45.100 0.028 0.000 0.789 395 G HN 0.912 nan 8.290 nan 0.000 0.531 396 D N 0.101 120.500 120.400 -0.001 0.000 2.340 396 D HA 0.051 4.687 4.640 -0.007 0.000 0.217 396 D C 0.399 176.664 176.300 -0.058 0.000 1.081 396 D CA -0.119 53.868 54.000 -0.023 0.000 0.842 396 D CB 0.434 41.225 40.800 -0.015 0.000 0.934 396 D HN 0.019 nan 8.370 nan 0.000 0.511 397 R N 1.993 122.455 120.500 -0.064 0.000 2.491 397 R HA 0.213 4.549 4.340 -0.007 0.000 0.283 397 R C -2.147 174.013 176.300 -0.234 0.000 1.072 397 R CA -1.923 54.080 56.100 -0.161 0.000 1.048 397 R CB -0.497 29.759 30.300 -0.075 0.000 0.983 397 R HN 0.088 nan 8.270 nan 0.000 0.450 398 P HA 0.113 nan 4.420 nan 0.000 0.271 398 P C 0.487 177.630 177.300 -0.261 0.000 1.216 398 P CA 0.153 63.060 63.100 -0.321 0.000 0.771 398 P CB 0.869 32.339 31.700 -0.384 0.000 0.864 399 G N 1.120 109.848 108.800 -0.121 0.000 2.194 399 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.236 399 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.236 399 G C -0.196 174.693 174.900 -0.020 0.000 0.987 399 G CA -0.390 44.679 45.100 -0.053 0.000 0.635 399 G HN 0.530 nan 8.290 nan 0.000 0.520 400 L N 0.626 121.833 121.223 -0.027 0.000 2.453 400 L HA 0.674 5.010 4.340 -0.007 0.000 0.272 400 L C 1.736 178.624 176.870 0.031 0.000 1.182 400 L CA 0.747 55.595 54.840 0.012 0.000 0.858 400 L CB 1.114 43.177 42.059 0.005 0.000 1.120 400 L HN 0.284 nan 8.230 nan 0.000 0.474 401 M N 2.460 122.103 119.600 0.072 0.000 2.516 401 M HA 0.147 4.623 4.480 -0.007 0.000 0.259 401 M C 0.260 176.640 176.300 0.135 0.000 1.146 401 M CA 0.383 55.740 55.300 0.096 0.000 1.122 401 M CB 0.330 33.002 32.600 0.120 0.000 1.341 401 M HN 0.597 nan 8.290 nan 0.000 0.478 402 N N 0.111 118.883 118.700 0.121 0.000 2.765 402 N HA 0.178 4.914 4.740 -0.007 0.000 0.277 402 N C 0.355 175.885 175.510 0.032 0.000 1.750 402 N CA 0.019 53.115 53.050 0.076 0.000 0.827 402 N CB 0.550 39.060 38.487 0.039 0.000 1.200 402 N HN -0.054 nan 8.380 nan 0.000 0.494 403 V N 1.827 121.759 119.914 0.031 0.000 2.282 403 V HA -0.169 3.947 4.120 -0.007 0.000 0.249 403 V C -0.672 175.432 176.094 0.017 0.000 1.057 403 V CA 1.878 64.191 62.300 0.021 0.000 1.032 403 V CB -1.113 30.718 31.823 0.014 0.000 0.645 403 V HN 0.403 nan 8.190 nan 0.000 0.447 404 P HA -0.210 nan 4.420 nan 0.000 0.215 404 P C 1.818 179.121 177.300 0.004 0.000 1.163 404 P CA 1.728 64.834 63.100 0.010 0.000 0.894 404 P CB -0.135 31.570 31.700 0.008 0.000 0.791 405 R N -0.242 120.251 120.500 -0.011 0.000 2.083 405 R HA -0.131 4.205 4.340 -0.007 0.000 0.237 405 R C 2.023 178.321 176.300 -0.004 0.000 1.137 405 R CA 1.592 57.676 56.100 -0.026 0.000 0.951 405 R CB -0.980 29.274 30.300 -0.077 0.000 0.851 405 R HN -0.011 nan 8.270 nan 0.000 0.434 406 V N 1.184 121.102 119.914 0.007 0.000 2.255 406 V HA -0.281 3.835 4.120 -0.007 0.000 0.247 406 V C 2.092 178.217 176.094 0.052 0.000 1.051 406 V CA 2.242 64.566 62.300 0.040 0.000 1.018 406 V CB -0.521 31.331 31.823 0.048 0.000 0.641 406 V HN 0.450 nan 8.190 nan 0.000 0.445 407 E N -0.024 120.200 120.200 0.039 0.000 2.085 407 E HA -0.234 4.112 4.350 -0.007 0.000 0.194 407 E C 2.323 178.948 176.600 0.042 0.000 0.994 407 E CA 1.334 57.758 56.400 0.041 0.000 0.801 407 E CB -0.396 29.322 29.700 0.031 0.000 0.743 407 E HN 0.603 nan 8.360 nan 0.000 0.453 408 A N 1.133 123.971 122.820 0.031 0.000 1.917 408 A HA -0.221 4.095 4.320 -0.007 0.000 0.219 408 A C 2.161 179.770 177.584 0.041 0.000 1.182 408 A CA 1.456 53.510 52.037 0.028 0.000 0.633 408 A CB -0.687 18.322 19.000 0.015 0.000 0.819 408 A HN 0.193 nan 8.150 nan 0.000 0.448 409 I N -1.080 119.525 120.570 0.058 0.000 2.353 409 I HA -0.232 3.934 4.170 -0.007 0.000 0.248 409 I C 2.700 178.881 176.117 0.107 0.000 1.119 409 I CA 1.479 62.834 61.300 0.093 0.000 1.417 409 I CB -0.443 37.626 38.000 0.115 0.000 1.078 409 I HN 0.497 nan 8.210 nan 0.000 0.421 410 Q N 1.228 121.086 119.800 0.096 0.000 2.124 410 Q HA -0.248 4.088 4.340 -0.007 0.000 0.202 410 Q C 1.688 177.741 176.000 0.089 0.000 0.977 410 Q CA 1.782 57.646 55.803 0.102 0.000 0.850 410 Q CB 0.065 28.856 28.738 0.088 0.000 0.901 410 Q HN 0.430 nan 8.270 nan 0.000 0.429 411 D N -0.375 120.063 120.400 0.064 0.000 2.104 411 D HA -0.146 4.490 4.640 -0.007 0.000 0.194 411 D C 1.817 178.119 176.300 0.003 0.000 0.994 411 D CA 1.822 55.849 54.000 0.045 0.000 0.830 411 D CB -0.350 40.468 40.800 0.030 0.000 0.959 411 D HN 0.284 nan 8.370 nan 0.000 0.452 412 T N 1.194 115.734 114.554 -0.023 0.000 2.652 412 T HA -0.111 4.235 4.350 -0.007 0.000 0.267 412 T C 2.252 176.799 174.700 -0.256 0.000 1.039 412 T CA 0.739 62.749 62.100 -0.151 0.000 1.153 412 T CB -0.271 68.534 68.868 -0.106 0.000 0.863 412 T HN 0.160 nan 8.240 nan 0.000 0.428 413 I N 0.671 121.213 120.570 -0.047 0.000 2.226 413 I HA -0.135 4.031 4.170 -0.007 0.000 0.245 413 I C 2.262 178.430 176.117 0.085 0.000 1.100 413 I CA 1.172 62.519 61.300 0.078 0.000 1.374 413 I CB -0.400 37.750 38.000 0.250 0.000 1.057 413 I HN 0.199 nan 8.210 nan 0.000 0.413 414 L N 0.076 121.370 121.223 0.118 0.000 2.141 414 L HA -0.155 4.181 4.340 -0.007 0.000 0.209 414 L C 2.755 179.682 176.870 0.096 0.000 1.094 414 L CA 1.190 56.163 54.840 0.222 0.000 0.763 414 L CB -0.475 41.754 42.059 0.283 0.000 0.908 414 L HN 0.189 nan 8.230 nan 0.000 0.437 415 R N -0.064 120.419 120.500 -0.029 0.000 2.066 415 R HA -0.122 4.214 4.340 -0.007 0.000 0.232 415 R C 2.479 178.716 176.300 -0.105 0.000 1.131 415 R CA 1.325 57.364 56.100 -0.101 0.000 0.955 415 R CB -0.518 29.698 30.300 -0.140 0.000 0.851 415 R HN 0.318 nan 8.270 nan 0.000 0.432 416 A N 1.303 124.014 122.820 -0.182 0.000 1.883 416 A HA -0.191 4.125 4.320 -0.007 0.000 0.217 416 A C 2.099 179.770 177.584 0.146 0.000 1.186 416 A CA 1.336 53.313 52.037 -0.100 0.000 0.624 416 A CB -0.520 18.321 19.000 -0.264 0.000 0.822 416 A HN 0.252 nan 8.150 nan 0.000 0.444 417 L N -0.027 121.284 121.223 0.147 0.000 2.056 417 L HA -0.092 4.243 4.340 -0.007 0.000 0.207 417 L C 2.322 179.240 176.870 0.081 0.000 1.078 417 L CA 2.679 57.655 54.840 0.226 0.000 0.749 417 L CB -0.659 41.611 42.059 0.352 0.000 0.901 417 L HN 0.610 nan 8.230 nan 0.000 0.433 418 E N -1.159 118.889 120.200 -0.254 0.000 2.118 418 E HA -0.326 4.019 4.350 -0.007 0.000 0.195 418 E C 2.113 178.562 176.600 -0.251 0.000 0.992 418 E CA 1.813 57.764 56.400 -0.749 0.000 0.804 418 E CB -0.460 28.612 29.700 -1.046 0.000 0.741 418 E HN 0.537 nan 8.360 nan 0.000 0.458 419 F N 0.162 119.995 119.950 -0.196 0.000 2.163 419 F HA -0.083 4.440 4.527 -0.007 0.000 0.297 419 F C 2.300 178.082 175.800 -0.030 0.000 1.094 419 F CA 1.982 59.921 58.000 -0.101 0.000 1.290 419 F CB -0.422 38.534 39.000 -0.073 0.000 1.017 419 F HN 0.154 nan 8.300 nan 0.000 0.483 420 H N 0.133 119.237 119.070 0.057 0.000 2.389 420 H HA -0.084 4.469 4.556 -0.006 0.000 0.299 420 H C 2.005 177.289 175.328 -0.074 0.000 1.081 420 H CA 2.258 58.303 56.048 -0.006 0.000 1.345 420 H CB -0.283 29.552 29.762 0.123 0.000 1.393 420 H HN 0.357 nan 8.280 nan 0.000 0.520 421 L N 0.062 121.266 121.223 -0.031 0.000 2.017 421 L HA -0.201 4.135 4.340 -0.007 0.000 0.208 421 L C 2.650 179.449 176.870 -0.119 0.000 1.073 421 L CA 1.405 56.232 54.840 -0.023 0.000 0.745 421 L CB -0.472 41.608 42.059 0.034 0.000 0.894 421 L HN 0.429 nan 8.230 nan 0.000 0.432 422 Q N -0.099 119.579 119.800 -0.203 0.000 2.050 422 Q HA -0.218 4.118 4.340 -0.007 0.000 0.202 422 Q C 2.437 178.258 176.000 -0.298 0.000 0.980 422 Q CA 1.720 57.386 55.803 -0.229 0.000 0.840 422 Q CB -0.375 28.213 28.738 -0.250 0.000 0.898 422 Q HN 0.572 nan 8.270 nan 0.000 0.424 423 A N 1.953 124.497 122.820 -0.460 0.000 1.851 423 A HA -0.238 4.078 4.320 -0.007 0.000 0.216 423 A C 1.923 179.290 177.584 -0.363 0.000 1.195 423 A CA 1.994 53.767 52.037 -0.440 0.000 0.622 423 A CB -0.741 17.930 19.000 -0.549 0.000 0.831 423 A HN 0.337 nan 8.150 nan 0.000 0.444 424 N N -1.040 117.388 118.700 -0.453 0.000 2.494 424 N HA -0.060 4.676 4.740 -0.007 0.000 0.182 424 N C -0.110 175.094 175.510 -0.511 0.000 1.076 424 N CA 0.605 53.369 53.050 -0.478 0.000 0.908 424 N CB -0.092 37.991 38.487 -0.674 0.000 0.967 424 N HN 0.605 nan 8.380 nan 0.000 0.449 425 H N -1.307 117.626 119.070 -0.229 0.000 2.514 425 H HA 0.221 4.773 4.556 -0.007 0.000 0.226 425 H C -1.976 173.261 175.328 -0.152 0.000 1.421 425 H CA -1.033 54.918 56.048 -0.162 0.000 1.394 425 H CB 1.666 31.346 29.762 -0.137 0.000 1.701 425 H HN 0.187 nan 8.280 nan 0.000 0.515 426 P HA -0.062 nan 4.420 nan 0.000 0.222 426 P C 1.052 178.305 177.300 -0.079 0.000 1.153 426 P CA 0.897 63.938 63.100 -0.099 0.000 0.798 426 P CB 0.606 32.236 31.700 -0.116 0.000 0.796 427 D N -0.854 119.509 120.400 -0.061 0.000 2.339 427 D HA 0.149 4.785 4.640 -0.007 0.000 0.217 427 D C 0.375 176.639 176.300 -0.060 0.000 1.050 427 D CA 0.210 54.172 54.000 -0.062 0.000 0.856 427 D CB 0.174 40.941 40.800 -0.054 0.000 0.922 427 D HN 0.053 nan 8.370 nan 0.000 0.518 428 A N 0.559 123.351 122.820 -0.046 0.000 2.412 428 A HA 0.485 4.801 4.320 -0.007 0.000 0.334 428 A C 1.235 178.765 177.584 -0.090 0.000 1.419 428 A CA -0.307 51.694 52.037 -0.060 0.000 0.930 428 A CB 0.590 19.562 19.000 -0.046 0.000 1.149 428 A HN 0.112 nan 8.150 nan 0.000 0.515 429 Q N 1.066 120.762 119.800 -0.173 0.000 2.167 429 Q HA -0.105 4.231 4.340 -0.007 0.000 0.202 429 Q C 0.937 176.803 176.000 -0.223 0.000 0.970 429 Q CA 2.010 57.637 55.803 -0.293 0.000 0.855 429 Q CB -0.828 27.580 28.738 -0.549 0.000 0.911 429 Q HN 0.961 nan 8.270 nan 0.000 0.438 430 Y N -1.132 119.168 120.300 -0.001 0.000 2.584 430 Y HA 0.255 4.801 4.550 -0.007 0.000 0.254 430 Y C 1.674 177.576 175.900 0.003 0.000 1.177 430 Y CA -0.523 57.585 58.100 0.013 0.000 1.216 430 Y CB 0.867 39.326 38.460 -0.001 0.000 1.172 430 Y HN 0.311 nan 8.280 nan 0.000 0.529 431 L N -0.150 121.133 121.223 0.099 0.000 2.129 431 L HA -0.248 4.088 4.340 -0.007 0.000 0.212 431 L C 1.901 178.804 176.870 0.054 0.000 1.087 431 L CA 1.838 56.678 54.840 -0.000 0.000 0.757 431 L CB -0.733 41.260 42.059 -0.111 0.000 0.896 431 L HN 0.305 nan 8.230 nan 0.000 0.434 432 F N 1.357 121.304 119.950 -0.004 0.000 2.118 432 F HA 0.049 4.572 4.527 -0.007 0.000 0.293 432 F C -0.543 175.286 175.800 0.049 0.000 1.102 432 F CA 0.732 58.746 58.000 0.023 0.000 1.247 432 F CB -1.618 37.408 39.000 0.044 0.000 1.017 432 F HN 0.130 nan 8.300 nan 0.000 0.475 433 P HA -0.178 nan 4.420 nan 0.000 0.219 433 P C 1.036 178.260 177.300 -0.127 0.000 1.146 433 P CA 1.785 64.804 63.100 -0.135 0.000 0.808 433 P CB -0.161 31.526 31.700 -0.021 0.000 0.779 434 K N -0.378 119.980 120.400 -0.070 0.000 2.057 434 K HA -0.017 4.299 4.320 -0.007 0.000 0.206 434 K C 2.257 178.817 176.600 -0.067 0.000 1.050 434 K CA 0.941 57.191 56.287 -0.062 0.000 0.935 434 K CB -0.511 31.956 32.500 -0.056 0.000 0.715 434 K HN 0.144 nan 8.250 nan 0.000 0.439 435 L N 0.823 121.975 121.223 -0.118 0.000 2.141 435 L HA -0.133 4.203 4.340 -0.007 0.000 0.209 435 L C 2.175 179.081 176.870 0.060 0.000 1.094 435 L CA 0.904 55.692 54.840 -0.087 0.000 0.763 435 L CB -0.367 41.584 42.059 -0.181 0.000 0.908 435 L HN 0.224 nan 8.230 nan 0.000 0.437 436 L N -0.577 120.564 121.223 -0.137 0.000 2.141 436 L HA -0.222 4.114 4.340 -0.007 0.000 0.209 436 L C 2.581 179.455 176.870 0.006 0.000 1.094 436 L CA 0.994 55.777 54.840 -0.095 0.000 0.763 436 L CB -0.378 41.529 42.059 -0.254 0.000 0.908 436 L HN 0.311 nan 8.230 nan 0.000 0.437 437 Q N 0.245 120.045 119.800 -0.001 0.000 2.123 437 Q HA -0.142 4.194 4.340 -0.007 0.000 0.199 437 Q C 2.139 178.199 176.000 0.100 0.000 0.966 437 Q CA 1.286 57.106 55.803 0.029 0.000 0.845 437 Q CB 0.117 28.857 28.738 0.004 0.000 0.907 437 Q HN 0.053 nan 8.270 nan 0.000 0.439 438 K N -0.095 120.408 120.400 0.172 0.000 2.152 438 K HA -0.100 4.216 4.320 -0.007 0.000 0.206 438 K C 1.965 178.761 176.600 0.327 0.000 1.048 438 K CA 1.329 57.802 56.287 0.310 0.000 0.933 438 K CB -0.322 32.438 32.500 0.433 0.000 0.721 438 K HN 0.379 nan 8.250 nan 0.000 0.447 439 M N -0.117 119.666 119.600 0.304 0.000 2.086 439 M HA -0.180 4.296 4.480 -0.007 0.000 0.261 439 M C 2.230 178.551 176.300 0.035 0.000 1.067 439 M CA 1.861 57.244 55.300 0.138 0.000 1.116 439 M CB -0.323 32.335 32.600 0.096 0.000 1.348 439 M HN 0.146 nan 8.290 nan 0.000 0.407 440 A N 0.367 123.211 122.820 0.039 0.000 1.883 440 A HA -0.220 4.096 4.320 -0.007 0.000 0.217 440 A C 1.691 179.268 177.584 -0.012 0.000 1.186 440 A CA 2.143 54.183 52.037 0.005 0.000 0.624 440 A CB -0.920 18.084 19.000 0.008 0.000 0.822 440 A HN 0.441 nan 8.150 nan 0.000 0.444 441 D N 0.085 120.498 120.400 0.022 0.000 2.116 441 D HA -0.167 4.469 4.640 -0.007 0.000 0.193 441 D C 1.923 178.145 176.300 -0.129 0.000 0.998 441 D CA 1.316 55.320 54.000 0.006 0.000 0.836 441 D CB -0.419 40.457 40.800 0.127 0.000 0.951 441 D HN 0.475 nan 8.370 nan 0.000 0.449 442 L N 0.069 121.183 121.223 -0.183 0.000 2.056 442 L HA -0.119 4.216 4.340 -0.007 0.000 0.207 442 L C 2.629 179.290 176.870 -0.348 0.000 1.078 442 L CA 0.836 55.410 54.840 -0.443 0.000 0.749 442 L CB -0.249 41.574 42.059 -0.393 0.000 0.901 442 L HN -0.065 nan 8.230 nan 0.000 0.433 443 R N -0.481 119.908 120.500 -0.185 0.000 2.117 443 R HA -0.230 4.106 4.340 -0.007 0.000 0.243 443 R C 2.452 178.681 176.300 -0.119 0.000 1.143 443 R CA 1.560 57.589 56.100 -0.119 0.000 0.968 443 R CB -0.131 30.130 30.300 -0.065 0.000 0.863 443 R HN 0.300 nan 8.270 nan 0.000 0.444 444 Q N -0.422 119.303 119.800 -0.126 0.000 2.137 444 Q HA -0.066 4.270 4.340 -0.007 0.000 0.198 444 Q C 1.846 177.765 176.000 -0.134 0.000 0.960 444 Q CA 0.845 56.590 55.803 -0.097 0.000 0.847 444 Q CB 0.099 28.797 28.738 -0.066 0.000 0.915 444 Q HN 0.262 nan 8.270 nan 0.000 0.448 445 L N 0.004 121.068 121.223 -0.265 0.000 2.083 445 L HA -0.127 4.208 4.340 -0.007 0.000 0.209 445 L C 2.362 179.068 176.870 -0.274 0.000 1.083 445 L CA 1.077 55.696 54.840 -0.369 0.000 0.752 445 L CB -1.103 40.438 42.059 -0.864 0.000 0.899 445 L HN 0.007 nan 8.230 nan 0.000 0.433 446 V N -1.209 118.537 119.914 -0.280 0.000 2.379 446 V HA -0.221 3.895 4.120 -0.007 0.000 0.245 446 V C 2.397 178.510 176.094 0.031 0.000 1.044 446 V CA 1.825 64.073 62.300 -0.087 0.000 1.036 446 V CB -0.565 31.204 31.823 -0.091 0.000 0.664 446 V HN 0.448 nan 8.190 nan 0.000 0.453 447 T N -0.323 114.227 114.554 -0.007 0.000 2.674 447 T HA -0.232 4.114 4.350 -0.007 0.000 0.265 447 T C 1.807 176.530 174.700 0.039 0.000 1.039 447 T CA 1.816 63.927 62.100 0.020 0.000 1.150 447 T CB -0.250 68.618 68.868 -0.000 0.000 0.864 447 T HN 0.543 nan 8.240 nan 0.000 0.427 448 E N 0.080 120.297 120.200 0.028 0.000 2.085 448 E HA -0.223 4.122 4.350 -0.007 0.000 0.194 448 E C 2.185 178.833 176.600 0.080 0.000 0.994 448 E CA 1.076 57.499 56.400 0.039 0.000 0.801 448 E CB -0.226 29.490 29.700 0.027 0.000 0.743 448 E HN 0.518 nan 8.360 nan 0.000 0.453 449 H N 0.294 119.389 119.070 0.042 0.000 2.390 449 H HA -0.108 4.443 4.556 -0.007 0.000 0.298 449 H C 1.853 177.215 175.328 0.055 0.000 1.106 449 H CA 1.726 57.825 56.048 0.085 0.000 1.297 449 H CB 0.059 29.917 29.762 0.160 0.000 1.375 449 H HN 0.191 nan 8.280 nan 0.000 0.509 450 A N 0.728 123.646 122.820 0.165 0.000 1.969 450 A HA -0.151 4.165 4.320 -0.007 0.000 0.218 450 A C 2.493 180.081 177.584 0.008 0.000 1.169 450 A CA 1.287 53.375 52.037 0.084 0.000 0.635 450 A CB -0.397 18.643 19.000 0.067 0.000 0.810 450 A HN 0.566 nan 8.150 nan 0.000 0.445 451 Q N -0.829 118.972 119.800 0.002 0.000 2.016 451 Q HA -0.112 4.224 4.340 -0.007 0.000 0.200 451 Q C 2.186 178.157 176.000 -0.049 0.000 0.978 451 Q CA 1.726 57.519 55.803 -0.017 0.000 0.833 451 Q CB -0.305 28.427 28.738 -0.010 0.000 0.895 451 Q HN 0.692 nan 8.270 nan 0.000 0.427 452 M N -0.327 119.228 119.600 -0.075 0.000 2.149 452 M HA -0.202 4.274 4.480 -0.007 0.000 0.261 452 M C 2.053 178.259 176.300 -0.155 0.000 1.064 452 M CA 1.079 56.306 55.300 -0.123 0.000 1.102 452 M CB -0.165 32.353 32.600 -0.137 0.000 1.369 452 M HN 0.261 nan 8.290 nan 0.000 0.408 453 M N -0.052 119.461 119.600 -0.145 0.000 2.117 453 M HA -0.192 4.284 4.480 -0.007 0.000 0.262 453 M C 2.032 178.305 176.300 -0.046 0.000 1.065 453 M CA 1.819 57.069 55.300 -0.083 0.000 1.114 453 M CB -1.232 31.359 32.600 -0.016 0.000 1.361 453 M HN 0.325 nan 8.290 nan 0.000 0.408 454 Q N -0.665 119.112 119.800 -0.039 0.000 2.112 454 Q HA -0.191 4.145 4.340 -0.007 0.000 0.206 454 Q C 2.374 178.348 176.000 -0.042 0.000 0.987 454 Q CA 2.233 58.020 55.803 -0.026 0.000 0.858 454 Q CB -0.099 28.627 28.738 -0.020 0.000 0.905 454 Q HN 0.390 nan 8.270 nan 0.000 0.420 455 R N 0.016 120.474 120.500 -0.070 0.000 2.081 455 R HA -0.068 4.268 4.340 -0.007 0.000 0.235 455 R C 2.188 178.425 176.300 -0.106 0.000 1.131 455 R CA 1.296 57.345 56.100 -0.086 0.000 0.960 455 R CB -1.146 29.091 30.300 -0.105 0.000 0.856 455 R HN 0.422 nan 8.270 nan 0.000 0.436 456 I N 1.357 121.838 120.570 -0.148 0.000 2.163 456 I HA -0.197 3.969 4.170 -0.007 0.000 0.243 456 I C 2.338 178.426 176.117 -0.047 0.000 1.085 456 I CA 2.008 63.205 61.300 -0.172 0.000 1.347 456 I CB -0.412 37.425 38.000 -0.273 0.000 1.044 456 I HN 0.366 nan 8.210 nan 0.000 0.408 457 K N 1.153 121.550 120.400 -0.005 0.000 3.322 457 K HA 0.001 4.317 4.320 -0.007 0.000 0.291 457 K C 0.944 177.550 176.600 0.011 0.000 1.131 457 K CA 0.424 56.728 56.287 0.029 0.000 1.185 457 K CB -0.611 31.917 32.500 0.046 0.000 1.338 457 K HN 0.154 nan 8.250 nan 0.000 0.380 458 K N 0.488 120.888 120.400 -0.001 0.000 2.564 458 K HA 0.115 4.431 4.320 -0.007 0.000 0.205 458 K C 0.151 176.755 176.600 0.007 0.000 1.053 458 K CA 0.522 56.808 56.287 -0.001 0.000 1.072 458 K CB 0.447 32.939 32.500 -0.013 0.000 0.822 458 K HN 0.503 nan 8.250 nan 0.000 0.497 459 T N 0.000 114.567 114.554 0.022 0.000 3.816 459 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 459 T CA 0.000 62.123 62.100 0.038 0.000 1.349 459 T CB 0.000 68.898 68.868 0.050 0.000 0.612 459 T HN 0.000 nan 8.240 nan 0.000 0.658