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 3hc6_1_A DATA FIRST_RESID 243 DATA SEQUENCE TELTPDQQTL LHFIMDSYNK QRMPQEITNK ILKEEFSAEE NFLILTEMAT DATA SEQUENCE NHVQVLVEFT KKLPGFQTLD HEDQIALLKG SAVEAMFLRS AEIFNKKLPS DATA SEQUENCE GHSDLLEERI RNSGISDEYI TPMFSFYKSI GELKMTQEEY ALLTAIVILS DATA SEQUENCE PDRQYIKDRE AVEKLQEPLL DVLQKLCKIH QPENPQHFAE LLGRLTELRT DATA SEQUENCE FNHHHAEMLM SWRVNDHKFT PLLEEIWDVQ 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 243 T HA 0.000 nan 4.350 nan 0.000 0.228 243 T C 0.000 174.669 174.700 -0.052 0.000 1.109 243 T CA 0.000 62.073 62.100 -0.045 0.000 1.349 243 T CB 0.000 68.837 68.868 -0.052 0.000 0.612 244 E N 0.049 120.221 120.200 -0.046 0.000 3.730 244 E HA 0.794 5.144 4.350 -0.000 0.000 0.233 244 E C -0.761 175.821 176.600 -0.031 0.000 1.281 244 E CA 0.949 57.322 56.400 -0.046 0.000 1.519 244 E CB 0.402 30.080 29.700 -0.037 0.000 2.292 244 E HN 1.800 nan 8.360 nan 0.000 0.655 245 L N 1.267 122.478 121.223 -0.019 0.000 4.497 245 L HA 0.329 4.669 4.340 -0.000 0.000 0.256 245 L C -0.080 176.788 176.870 -0.003 0.000 1.069 245 L CA 0.487 55.322 54.840 -0.007 0.000 1.292 245 L CB 0.915 42.978 42.059 0.006 0.000 1.996 245 L HN 0.726 nan 8.230 nan 0.000 0.646 246 T N 2.622 117.173 114.554 -0.004 0.000 2.856 246 T HA 0.177 4.527 4.350 -0.000 0.000 0.329 246 T C -1.641 173.062 174.700 0.004 0.000 1.094 246 T CA 0.013 62.112 62.100 -0.002 0.000 1.112 246 T CB 0.823 69.689 68.868 -0.002 0.000 1.009 246 T HN 0.510 nan 8.240 nan 0.000 0.550 247 P HA -0.005 nan 4.420 nan 0.000 0.222 247 P C 0.822 178.128 177.300 0.011 0.000 1.147 247 P CA 0.773 63.876 63.100 0.005 0.000 0.790 247 P CB 0.103 31.804 31.700 0.002 0.000 0.780 248 D N -1.168 119.238 120.400 0.011 0.000 2.162 248 D HA -0.076 4.564 4.640 -0.000 0.000 0.203 248 D C 1.813 178.125 176.300 0.021 0.000 0.967 248 D CA 1.028 55.037 54.000 0.015 0.000 0.840 248 D CB -0.361 40.446 40.800 0.011 0.000 0.972 248 D HN 0.256 nan 8.370 nan 0.000 0.482 249 Q N -0.409 119.402 119.800 0.019 0.000 2.425 249 Q HA 0.041 4.381 4.340 -0.000 0.000 0.204 249 Q C 2.133 178.154 176.000 0.035 0.000 0.933 249 Q CA 0.523 56.341 55.803 0.025 0.000 0.939 249 Q CB 0.255 29.003 28.738 0.016 0.000 1.044 249 Q HN 0.321 nan 8.270 nan 0.000 0.513 250 Q N 0.030 119.849 119.800 0.032 0.000 2.378 250 Q HA -0.079 4.261 4.340 -0.000 0.000 0.205 250 Q C 1.842 177.879 176.000 0.061 0.000 0.954 250 Q CA 1.488 57.314 55.803 0.039 0.000 0.901 250 Q CB -0.515 28.236 28.738 0.020 0.000 0.981 250 Q HN 0.530 nan 8.270 nan 0.000 0.483 251 T N -2.942 111.650 114.554 0.063 0.000 3.051 251 T HA 0.129 4.479 4.350 -0.000 0.000 0.255 251 T C 1.849 176.610 174.700 0.100 0.000 1.085 251 T CA 0.711 62.870 62.100 0.097 0.000 1.109 251 T CB -0.043 68.868 68.868 0.072 0.000 0.921 251 T HN 0.238 nan 8.240 nan 0.000 0.488 252 L N 0.528 121.792 121.223 0.068 0.000 2.141 252 L HA 0.255 4.595 4.340 -0.000 0.000 0.209 252 L C 2.261 179.170 176.870 0.064 0.000 1.094 252 L CA 1.029 55.901 54.840 0.053 0.000 0.763 252 L CB -0.525 41.559 42.059 0.042 0.000 0.908 252 L HN 0.310 nan 8.230 nan 0.000 0.437 253 L N -1.754 119.519 121.223 0.083 0.000 2.109 253 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 253 L C 2.456 179.397 176.870 0.119 0.000 1.086 253 L CA 1.723 56.617 54.840 0.091 0.000 0.760 253 L CB -0.480 41.635 42.059 0.094 0.000 0.910 253 L HN 0.382 nan 8.230 nan 0.000 0.437 254 H N -1.286 117.809 119.070 0.042 0.000 2.317 254 H HA -0.090 4.466 4.556 -0.000 0.000 0.304 254 H C 2.181 177.537 175.328 0.048 0.000 1.067 254 H CA 2.247 58.322 56.048 0.046 0.000 1.352 254 H CB -0.591 29.193 29.762 0.036 0.000 1.398 254 H HN 0.246 nan 8.280 nan 0.000 0.510 255 F N 0.851 120.806 119.950 0.009 0.000 2.192 255 F HA -0.060 4.467 4.527 -0.000 0.000 0.301 255 F C 2.555 178.310 175.800 -0.075 0.000 1.079 255 F CA 1.834 59.796 58.000 -0.062 0.000 1.303 255 F CB -1.051 37.954 39.000 0.009 0.000 1.024 255 F HN 0.341 nan 8.300 nan 0.000 0.494 256 I N -1.056 119.505 120.570 -0.016 0.000 2.628 256 I HA -0.143 4.027 4.170 -0.000 0.000 0.255 256 I C 2.296 178.491 176.117 0.130 0.000 1.119 256 I CA 0.673 62.000 61.300 0.044 0.000 1.448 256 I CB -0.235 37.806 38.000 0.069 0.000 1.133 256 I HN 0.212 nan 8.210 nan 0.000 0.438 257 M N 0.389 120.032 119.600 0.071 0.000 2.700 257 M HA -0.117 4.363 4.480 -0.000 0.000 0.249 257 M C 1.054 177.404 176.300 0.082 0.000 1.082 257 M CA 1.225 56.586 55.300 0.101 0.000 1.077 257 M CB -1.097 31.549 32.600 0.077 0.000 1.477 257 M HN 0.186 nan 8.290 nan 0.000 0.529 258 D N -0.500 119.884 120.400 -0.027 0.000 2.202 258 D HA 0.020 4.660 4.640 -0.000 0.000 0.214 258 D C 1.913 178.242 176.300 0.047 0.000 0.967 258 D CA 1.071 55.026 54.000 -0.074 0.000 0.871 258 D CB -0.122 40.526 40.800 -0.252 0.000 1.020 258 D HN 0.185 nan 8.370 nan 0.000 0.474 259 S N 0.228 115.981 115.700 0.088 0.000 2.419 259 S HA -0.184 4.286 4.470 -0.000 0.000 0.233 259 S C 1.801 176.588 174.600 0.311 0.000 1.016 259 S CA 0.463 58.758 58.200 0.158 0.000 0.974 259 S CB -0.412 62.835 63.200 0.078 0.000 0.786 259 S HN 0.280 nan 8.310 nan 0.000 0.492 260 Y N 2.378 122.824 120.300 0.244 0.000 2.421 260 Y HA 0.009 4.559 4.550 -0.000 0.000 0.292 260 Y C 1.772 177.689 175.900 0.029 0.000 1.136 260 Y CA 0.837 59.006 58.100 0.115 0.000 1.255 260 Y CB -0.045 38.464 38.460 0.081 0.000 0.991 260 Y HN 0.230 nan 8.280 nan 0.000 0.552 261 N N -1.301 117.441 118.700 0.069 0.000 2.257 261 N HA 0.000 4.740 4.740 -0.000 0.000 0.200 261 N C 1.959 177.460 175.510 -0.015 0.000 1.163 261 N CA 0.812 53.861 53.050 -0.002 0.000 0.891 261 N CB 0.124 38.641 38.487 0.050 0.000 1.067 261 N HN 0.286 nan 8.380 nan 0.000 0.497 262 K N 0.721 121.127 120.400 0.010 0.000 2.211 262 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 262 K C 1.069 177.658 176.600 -0.019 0.000 1.047 262 K CA 1.354 57.642 56.287 0.002 0.000 0.935 262 K CB -0.214 32.295 32.500 0.015 0.000 0.728 262 K HN 0.143 nan 8.250 nan 0.000 0.452 263 Q N -0.408 119.367 119.800 -0.042 0.000 2.274 263 Q HA 0.462 4.802 4.340 -0.000 0.000 0.268 263 Q C -1.251 174.688 176.000 -0.102 0.000 1.015 263 Q CA -0.769 54.998 55.803 -0.060 0.000 0.775 263 Q CB 1.630 30.338 28.738 -0.049 0.000 1.256 263 Q HN 0.516 nan 8.270 nan 0.000 0.442 264 R N 1.848 122.297 120.500 -0.085 0.000 3.006 264 R HA 0.651 4.991 4.340 -0.000 0.000 0.235 264 R C -0.557 175.703 176.300 -0.067 0.000 1.362 264 R CA -0.939 55.106 56.100 -0.092 0.000 1.067 264 R CB 0.474 30.725 30.300 -0.080 0.000 1.396 264 R HN 0.596 nan 8.270 nan 0.000 0.504 265 M N 1.490 121.056 119.600 -0.056 0.000 2.249 265 M HA 0.367 4.847 4.480 -0.000 0.000 0.351 265 M C -2.018 174.261 176.300 -0.035 0.000 1.180 265 M CA -1.721 53.555 55.300 -0.040 0.000 1.127 265 M CB 1.122 33.703 32.600 -0.033 0.000 1.546 265 M HN 0.359 nan 8.290 nan 0.000 0.461 266 P HA 0.100 nan 4.420 nan 0.000 0.266 266 P C 0.046 177.333 177.300 -0.022 0.000 1.195 266 P CA 0.173 63.257 63.100 -0.027 0.000 0.768 266 P CB 0.629 32.312 31.700 -0.030 0.000 0.838 267 Q N 2.109 121.901 119.800 -0.015 0.000 2.167 267 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 267 Q C 2.239 178.230 176.000 -0.016 0.000 0.970 267 Q CA 2.261 58.062 55.803 -0.005 0.000 0.855 267 Q CB -1.814 26.926 28.738 0.003 0.000 0.911 267 Q HN 0.662 nan 8.270 nan 0.000 0.438 268 E N 0.717 120.903 120.200 -0.023 0.000 2.160 268 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 268 E C 1.941 178.513 176.600 -0.046 0.000 0.991 268 E CA 1.514 57.896 56.400 -0.031 0.000 0.810 268 E CB -0.616 29.068 29.700 -0.028 0.000 0.742 268 E HN 0.846 nan 8.360 nan 0.000 0.466 269 I N 0.852 121.394 120.570 -0.047 0.000 2.260 269 I HA -0.112 4.058 4.170 -0.000 0.000 0.237 269 I C 3.026 179.095 176.117 -0.081 0.000 1.075 269 I CA 1.645 62.908 61.300 -0.061 0.000 1.376 269 I CB -0.648 37.319 38.000 -0.054 0.000 1.107 269 I HN 0.423 nan 8.210 nan 0.000 0.420 270 T N -1.210 113.307 114.554 -0.063 0.000 2.996 270 T HA -0.126 4.224 4.350 -0.000 0.000 0.271 270 T C 1.521 176.124 174.700 -0.162 0.000 1.126 270 T CA 1.148 63.206 62.100 -0.070 0.000 1.103 270 T CB -0.545 68.332 68.868 0.015 0.000 0.870 270 T HN 0.220 nan 8.240 nan 0.000 0.528 271 N N 1.322 119.945 118.700 -0.128 0.000 2.409 271 N HA 0.059 4.799 4.740 -0.000 0.000 0.179 271 N C 1.696 177.072 175.510 -0.223 0.000 1.032 271 N CA 0.621 53.569 53.050 -0.171 0.000 0.898 271 N CB -0.051 38.397 38.487 -0.064 0.000 0.971 271 N HN 0.585 nan 8.380 nan 0.000 0.441 272 K N 0.659 120.947 120.400 -0.186 0.000 2.283 272 K HA 0.052 4.372 4.320 -0.000 0.000 0.202 272 K C 1.848 178.299 176.600 -0.248 0.000 1.048 272 K CA 0.459 56.638 56.287 -0.180 0.000 0.948 272 K CB 0.084 32.499 32.500 -0.141 0.000 0.742 272 K HN 0.200 nan 8.250 nan 0.000 0.458 273 I N 0.971 121.363 120.570 -0.296 0.000 2.335 273 I HA -0.286 3.884 4.170 -0.000 0.000 0.251 273 I C 2.283 178.238 176.117 -0.270 0.000 1.129 273 I CA 0.996 62.122 61.300 -0.290 0.000 1.402 273 I CB -0.188 37.647 38.000 -0.275 0.000 1.069 273 I HN 0.158 nan 8.210 nan 0.000 0.424 274 L N 0.343 121.391 121.223 -0.291 0.000 2.189 274 L HA 0.020 4.360 4.340 -0.000 0.000 0.199 274 L C 2.336 179.193 176.870 -0.021 0.000 1.074 274 L CA 1.419 56.212 54.840 -0.078 0.000 0.783 274 L CB -0.482 41.531 42.059 -0.076 0.000 0.955 274 L HN -0.076 nan 8.230 nan 0.000 0.460 275 K N 0.045 120.397 120.400 -0.081 0.000 1.973 275 K HA -0.089 4.231 4.320 -0.000 0.000 0.212 275 K C 0.668 177.231 176.600 -0.061 0.000 1.047 275 K CA 0.863 57.123 56.287 -0.044 0.000 0.937 275 K CB -0.466 32.001 32.500 -0.055 0.000 0.721 275 K HN 0.257 nan 8.250 nan 0.000 0.440 276 E N 1.722 121.841 120.200 -0.136 0.000 2.492 276 E HA -0.110 4.240 4.350 -0.000 0.000 0.266 276 E C 0.252 176.728 176.600 -0.206 0.000 1.187 276 E CA 0.370 56.674 56.400 -0.159 0.000 1.036 276 E CB 0.212 29.796 29.700 -0.194 0.000 0.994 276 E HN 0.316 nan 8.360 nan 0.000 0.468 277 E N 0.122 120.242 120.200 -0.132 0.000 2.405 277 E HA 0.115 4.465 4.350 -0.000 0.000 0.253 277 E C -0.741 175.744 176.600 -0.191 0.000 1.257 277 E CA -0.308 56.077 56.400 -0.025 0.000 0.960 277 E CB 0.294 30.019 29.700 0.042 0.000 1.077 277 E HN 0.216 nan 8.360 nan 0.000 0.512 278 F N 0.923 120.887 119.950 0.024 0.000 2.371 278 F HA 0.299 4.826 4.527 -0.000 0.000 0.343 278 F C 0.160 175.986 175.800 0.044 0.000 1.150 278 F CA -0.456 57.564 58.000 0.034 0.000 1.220 278 F CB 1.347 40.365 39.000 0.030 0.000 1.475 278 F HN 0.287 nan 8.300 nan 0.000 0.521 279 S N 0.454 116.234 115.700 0.133 0.000 2.607 279 S HA 0.750 5.220 4.470 -0.000 0.000 0.303 279 S C 1.085 175.762 174.600 0.127 0.000 1.086 279 S CA -0.063 58.209 58.200 0.119 0.000 0.995 279 S CB 1.576 64.826 63.200 0.083 0.000 1.084 279 S HN 0.509 nan 8.310 nan 0.000 0.507 280 A N 2.164 125.066 122.820 0.138 0.000 2.019 280 A HA 0.084 4.404 4.320 -0.000 0.000 0.219 280 A C 1.958 179.660 177.584 0.198 0.000 1.164 280 A CA 2.050 54.191 52.037 0.173 0.000 0.644 280 A CB -1.353 17.745 19.000 0.164 0.000 0.805 280 A HN 1.038 nan 8.150 nan 0.000 0.449 281 E N -0.157 120.134 120.200 0.152 0.000 2.045 281 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 281 E C 1.799 178.487 176.600 0.146 0.000 0.968 281 E CA 1.216 57.711 56.400 0.159 0.000 0.813 281 E CB -0.792 28.965 29.700 0.095 0.000 0.780 281 E HN 0.557 nan 8.360 nan 0.000 0.455 282 E N 1.402 121.649 120.200 0.079 0.000 2.171 282 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 282 E C 1.827 178.430 176.600 0.005 0.000 0.997 282 E CA 1.745 58.159 56.400 0.023 0.000 0.810 282 E CB -0.252 29.434 29.700 -0.023 0.000 0.738 282 E HN 0.481 nan 8.360 nan 0.000 0.467 283 N N -0.598 118.131 118.700 0.049 0.000 2.109 283 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 283 N C 1.506 177.048 175.510 0.053 0.000 1.034 283 N CA 1.186 54.259 53.050 0.038 0.000 0.846 283 N CB -0.711 37.842 38.487 0.111 0.000 1.010 283 N HN 0.248 nan 8.380 nan 0.000 0.425 284 F N 1.418 121.360 119.950 -0.013 0.000 2.171 284 F HA -0.048 4.479 4.527 -0.000 0.000 0.300 284 F C 2.068 177.795 175.800 -0.122 0.000 1.090 284 F CA 0.672 58.619 58.000 -0.089 0.000 1.293 284 F CB -0.443 38.449 39.000 -0.180 0.000 1.013 284 F HN -0.021 nan 8.300 nan 0.000 0.486 285 L N 0.299 121.640 121.223 0.196 0.000 2.046 285 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 285 L C 2.259 179.088 176.870 -0.067 0.000 1.077 285 L CA 1.755 56.653 54.840 0.097 0.000 0.747 285 L CB -0.593 41.523 42.059 0.095 0.000 0.896 285 L HN 0.216 nan 8.230 nan 0.000 0.432 286 I N -1.170 119.348 120.570 -0.087 0.000 2.252 286 I HA -0.301 3.868 4.170 -0.000 0.000 0.245 286 I C 2.251 178.278 176.117 -0.150 0.000 1.102 286 I CA 1.119 62.351 61.300 -0.113 0.000 1.385 286 I CB -0.252 37.674 38.000 -0.123 0.000 1.064 286 I HN 0.261 nan 8.210 nan 0.000 0.414 287 L N -0.045 121.056 121.223 -0.203 0.000 2.083 287 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 287 L C 2.590 179.300 176.870 -0.267 0.000 1.083 287 L CA 1.414 56.115 54.840 -0.232 0.000 0.752 287 L CB -1.012 40.887 42.059 -0.266 0.000 0.899 287 L HN 0.237 nan 8.230 nan 0.000 0.433 288 T N -0.862 113.469 114.554 -0.371 0.000 2.746 288 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 288 T C 1.763 176.396 174.700 -0.112 0.000 1.039 288 T CA 1.636 63.592 62.100 -0.239 0.000 1.142 288 T CB -0.102 68.659 68.868 -0.178 0.000 0.866 288 T HN 0.396 nan 8.240 nan 0.000 0.444 289 E N 0.595 120.732 120.200 -0.105 0.000 2.051 289 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 289 E C 2.167 178.725 176.600 -0.071 0.000 0.991 289 E CA 1.212 57.569 56.400 -0.073 0.000 0.799 289 E CB -0.188 29.471 29.700 -0.068 0.000 0.748 289 E HN 0.440 nan 8.360 nan 0.000 0.449 290 M N 0.496 120.045 119.600 -0.084 0.000 2.067 290 M HA -0.157 4.323 4.480 -0.000 0.000 0.260 290 M C 2.471 178.746 176.300 -0.041 0.000 1.069 290 M CA 1.812 57.071 55.300 -0.069 0.000 1.117 290 M CB -0.323 32.219 32.600 -0.096 0.000 1.334 290 M HN 0.266 nan 8.290 nan 0.000 0.407 291 A N -0.590 122.197 122.820 -0.056 0.000 1.927 291 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 291 A C 2.252 179.805 177.584 -0.052 0.000 1.185 291 A CA 2.588 54.616 52.037 -0.015 0.000 0.639 291 A CB -1.331 17.696 19.000 0.045 0.000 0.820 291 A HN 0.510 nan 8.150 nan 0.000 0.451 292 T N -0.260 114.245 114.554 -0.083 0.000 2.812 292 T HA -0.106 4.244 4.350 -0.000 0.000 0.264 292 T C 2.013 176.667 174.700 -0.078 0.000 1.042 292 T CA 1.231 63.265 62.100 -0.110 0.000 1.140 292 T CB -0.354 68.463 68.868 -0.086 0.000 0.870 292 T HN 0.683 nan 8.240 nan 0.000 0.445 293 N N 0.579 119.250 118.700 -0.048 0.000 2.309 293 N HA -0.150 4.590 4.740 -0.000 0.000 0.182 293 N C 1.714 177.202 175.510 -0.037 0.000 1.018 293 N CA 1.228 54.252 53.050 -0.043 0.000 0.876 293 N CB -0.254 38.211 38.487 -0.036 0.000 0.972 293 N HN 0.485 nan 8.380 nan 0.000 0.434 294 H N -0.131 118.881 119.070 -0.096 0.000 2.462 294 H HA 0.125 4.681 4.556 -0.000 0.000 0.292 294 H C 1.826 177.103 175.328 -0.084 0.000 1.049 294 H CA 0.990 56.983 56.048 -0.091 0.000 1.334 294 H CB 0.164 29.872 29.762 -0.090 0.000 1.404 294 H HN -0.023 nan 8.280 nan 0.000 0.544 295 V N 0.456 120.312 119.914 -0.096 0.000 2.759 295 V HA -0.215 3.905 4.120 -0.000 0.000 0.256 295 V C 2.006 178.014 176.094 -0.143 0.000 1.080 295 V CA 1.707 63.926 62.300 -0.134 0.000 1.101 295 V CB -0.342 31.377 31.823 -0.173 0.000 0.698 295 V HN 0.541 nan 8.190 nan 0.000 0.477 296 Q N -0.454 119.262 119.800 -0.139 0.000 2.033 296 Q HA -0.099 4.241 4.340 -0.000 0.000 0.196 296 Q C 2.391 178.316 176.000 -0.126 0.000 0.970 296 Q CA 1.488 57.227 55.803 -0.107 0.000 0.828 296 Q CB -0.262 28.425 28.738 -0.085 0.000 0.895 296 Q HN 0.532 nan 8.270 nan 0.000 0.440 297 V N 1.565 121.361 119.914 -0.198 0.000 2.453 297 V HA -0.278 3.842 4.120 -0.000 0.000 0.252 297 V C 2.202 178.189 176.094 -0.178 0.000 1.068 297 V CA 1.490 63.664 62.300 -0.211 0.000 1.070 297 V CB -0.580 31.040 31.823 -0.338 0.000 0.664 297 V HN 0.341 nan 8.190 nan 0.000 0.461 298 L N -0.538 120.532 121.223 -0.255 0.000 2.005 298 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 298 L C 2.491 179.362 176.870 0.002 0.000 1.072 298 L CA 1.437 56.211 54.840 -0.111 0.000 0.744 298 L CB -0.263 41.725 42.059 -0.119 0.000 0.895 298 L HN 0.169 nan 8.230 nan 0.000 0.433 299 V N -0.213 119.685 119.914 -0.027 0.000 2.392 299 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 299 V C 2.344 178.445 176.094 0.013 0.000 1.059 299 V CA 1.860 64.166 62.300 0.009 0.000 1.051 299 V CB -0.459 31.368 31.823 0.007 0.000 0.658 299 V HN 0.473 nan 8.190 nan 0.000 0.455 300 E N -0.816 119.385 120.200 0.001 0.000 2.047 300 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 300 E C 2.045 178.648 176.600 0.006 0.000 0.987 300 E CA 1.543 57.945 56.400 0.004 0.000 0.799 300 E CB -0.205 29.492 29.700 -0.005 0.000 0.752 300 E HN 0.628 nan 8.360 nan 0.000 0.449 301 F N 1.529 121.424 119.950 -0.093 0.000 2.075 301 F HA -0.190 4.337 4.527 -0.000 0.000 0.297 301 F C 2.310 178.039 175.800 -0.118 0.000 1.113 301 F CA 1.677 59.628 58.000 -0.082 0.000 1.218 301 F CB -0.496 38.461 39.000 -0.072 0.000 0.984 301 F HN -0.134 nan 8.300 nan 0.000 0.472 302 T N 0.602 115.078 114.554 -0.130 0.000 3.007 302 T HA -0.100 4.250 4.350 -0.000 0.000 0.270 302 T C 2.103 176.495 174.700 -0.514 0.000 1.107 302 T CA 1.441 63.273 62.100 -0.447 0.000 1.118 302 T CB -0.532 68.142 68.868 -0.323 0.000 0.889 302 T HN 0.456 nan 8.240 nan 0.000 0.506 303 K N 2.490 122.794 120.400 -0.161 0.000 1.978 303 K HA -0.189 4.131 4.320 -0.000 0.000 0.214 303 K C 1.973 178.602 176.600 0.048 0.000 1.049 303 K CA 1.694 58.012 56.287 0.051 0.000 0.939 303 K CB -0.841 31.676 32.500 0.028 0.000 0.721 303 K HN 0.523 nan 8.250 nan 0.000 0.441 304 K N -0.451 119.887 120.400 -0.103 0.000 1.983 304 K HA 0.048 4.368 4.320 -0.000 0.000 0.225 304 K C 0.695 177.231 176.600 -0.107 0.000 1.030 304 K CA 0.718 56.944 56.287 -0.101 0.000 1.027 304 K CB -0.949 31.448 32.500 -0.172 0.000 0.757 304 K HN 0.331 nan 8.250 nan 0.000 0.444 305 L N 2.800 123.859 121.223 -0.274 0.000 3.367 305 L HA -0.133 4.207 4.340 -0.000 0.000 0.539 305 L C -2.092 174.750 176.870 -0.047 0.000 1.001 305 L CA -0.915 53.776 54.840 -0.249 0.000 1.203 305 L CB -1.037 40.768 42.059 -0.424 0.000 0.981 305 L HN 0.368 nan 8.230 nan 0.000 0.595 306 P HA -0.028 nan 4.420 nan 0.000 0.262 306 P C 1.026 178.357 177.300 0.051 0.000 1.182 306 P CA 1.236 64.346 63.100 0.015 0.000 0.761 306 P CB 1.053 32.755 31.700 0.003 0.000 0.795 307 G N 2.424 111.261 108.800 0.061 0.000 2.176 307 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.253 307 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.253 307 G C 0.335 175.298 174.900 0.105 0.000 0.979 307 G CA 0.165 45.302 45.100 0.061 0.000 0.641 307 G HN 0.486 nan 8.290 nan 0.000 0.530 308 F N 0.966 120.883 119.950 -0.055 0.000 2.147 308 F HA 0.217 4.744 4.527 -0.000 0.000 0.291 308 F C 2.542 178.292 175.800 -0.083 0.000 1.093 308 F CA 2.137 60.098 58.000 -0.066 0.000 1.263 308 F CB -0.274 38.679 39.000 -0.078 0.000 1.036 308 F HN 0.219 nan 8.300 nan 0.000 0.481 309 Q N -0.213 119.502 119.800 -0.142 0.000 2.541 309 Q HA -0.045 4.295 4.340 -0.000 0.000 0.215 309 Q C 1.881 177.756 176.000 -0.209 0.000 0.977 309 Q CA 1.468 57.124 55.803 -0.245 0.000 0.934 309 Q CB -0.553 28.130 28.738 -0.091 0.000 0.988 309 Q HN 0.694 nan 8.270 nan 0.000 0.521 310 T N -0.458 114.004 114.554 -0.152 0.000 2.937 310 T HA 0.105 4.455 4.350 -0.000 0.000 0.260 310 T C 0.796 175.412 174.700 -0.140 0.000 1.051 310 T CA 0.174 62.212 62.100 -0.102 0.000 1.141 310 T CB -0.107 68.733 68.868 -0.046 0.000 0.879 310 T HN 0.070 nan 8.240 nan 0.000 0.459 311 L N 2.227 123.332 121.223 -0.197 0.000 2.499 311 L HA 0.139 4.479 4.340 -0.000 0.000 0.281 311 L C 0.435 177.161 176.870 -0.240 0.000 1.234 311 L CA -0.625 54.100 54.840 -0.191 0.000 0.839 311 L CB 0.465 42.405 42.059 -0.200 0.000 1.104 311 L HN 0.406 nan 8.230 nan 0.000 0.500 312 D N 0.572 120.891 120.400 -0.135 0.000 2.488 312 D HA -0.095 4.545 4.640 -0.000 0.000 0.238 312 D C 1.348 177.563 176.300 -0.141 0.000 1.138 312 D CA 0.351 54.302 54.000 -0.081 0.000 0.873 312 D CB 0.607 41.399 40.800 -0.014 0.000 1.183 312 D HN 0.363 nan 8.370 nan 0.000 0.458 313 H N 2.764 121.784 119.070 -0.083 0.000 2.422 313 H HA -0.120 4.436 4.556 -0.000 0.000 0.298 313 H C 1.329 176.626 175.328 -0.050 0.000 1.098 313 H CA 1.648 57.648 56.048 -0.081 0.000 1.315 313 H CB 0.123 29.848 29.762 -0.062 0.000 1.382 313 H HN 0.724 nan 8.280 nan 0.000 0.523 314 E N 1.283 121.525 120.200 0.071 0.000 2.463 314 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 314 E C 0.857 177.476 176.600 0.031 0.000 1.083 314 E CA 0.530 56.957 56.400 0.046 0.000 0.872 314 E CB -0.009 29.715 29.700 0.039 0.000 0.966 314 E HN 0.410 nan 8.360 nan 0.000 0.491 315 D N -0.864 119.533 120.400 -0.004 0.000 2.469 315 D HA 0.045 4.685 4.640 -0.000 0.000 0.240 315 D C 1.905 178.200 176.300 -0.008 0.000 1.087 315 D CA 0.297 54.297 54.000 -0.001 0.000 0.876 315 D CB 0.286 41.073 40.800 -0.022 0.000 1.160 315 D HN 0.443 nan 8.370 nan 0.000 0.497 316 Q N 0.090 119.833 119.800 -0.095 0.000 2.172 316 Q HA -0.031 4.309 4.340 -0.000 0.000 0.200 316 Q C 1.596 177.641 176.000 0.075 0.000 0.964 316 Q CA 0.713 56.465 55.803 -0.085 0.000 0.855 316 Q CB 0.391 28.901 28.738 -0.381 0.000 0.918 316 Q HN 0.185 nan 8.270 nan 0.000 0.444 317 I N 1.059 121.658 120.570 0.048 0.000 2.133 317 I HA -0.226 3.944 4.170 -0.000 0.000 0.238 317 I C 2.288 178.463 176.117 0.097 0.000 1.074 317 I CA 1.398 62.743 61.300 0.075 0.000 1.342 317 I CB -0.920 37.115 38.000 0.059 0.000 1.053 317 I HN 0.124 nan 8.210 nan 0.000 0.404 318 A N 0.282 123.161 122.820 0.099 0.000 1.903 318 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 318 A C 2.364 180.018 177.584 0.116 0.000 1.191 318 A CA 2.038 54.149 52.037 0.123 0.000 0.638 318 A CB -1.169 17.909 19.000 0.131 0.000 0.823 318 A HN 0.445 nan 8.150 nan 0.000 0.451 319 L N -1.120 120.177 121.223 0.125 0.000 2.017 319 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 319 L C 2.609 179.557 176.870 0.130 0.000 1.073 319 L CA 1.384 56.306 54.840 0.138 0.000 0.745 319 L CB -0.574 41.609 42.059 0.208 0.000 0.894 319 L HN 0.375 nan 8.230 nan 0.000 0.432 320 L N -0.506 120.805 121.223 0.147 0.000 2.191 320 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 320 L C 2.633 179.561 176.870 0.096 0.000 1.103 320 L CA 1.213 56.122 54.840 0.115 0.000 0.769 320 L CB -0.368 41.760 42.059 0.114 0.000 0.908 320 L HN 0.231 nan 8.230 nan 0.000 0.438 321 K N -0.517 119.945 120.400 0.105 0.000 2.137 321 K HA 0.014 4.334 4.320 -0.000 0.000 0.202 321 K C 2.049 178.730 176.600 0.135 0.000 1.052 321 K CA 1.144 57.502 56.287 0.119 0.000 0.961 321 K CB -0.234 32.341 32.500 0.126 0.000 0.741 321 K HN 0.339 nan 8.250 nan 0.000 0.452 322 G N 1.102 109.963 108.800 0.103 0.000 2.623 322 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.214 322 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.214 322 G C 1.391 176.322 174.900 0.053 0.000 1.138 322 G CA 0.780 45.919 45.100 0.065 0.000 0.794 322 G HN 0.372 nan 8.290 nan 0.000 0.535 323 S N -0.479 115.267 115.700 0.075 0.000 2.539 323 S HA 0.551 5.021 4.470 -0.000 0.000 0.221 323 S C 2.248 176.911 174.600 0.104 0.000 0.987 323 S CA 0.978 59.219 58.200 0.069 0.000 0.929 323 S CB 0.416 63.655 63.200 0.065 0.000 0.832 323 S HN 0.392 nan 8.310 nan 0.000 0.492 324 A N 2.304 125.209 122.820 0.142 0.000 1.852 324 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 324 A C 2.256 179.992 177.584 0.253 0.000 1.215 324 A CA 2.192 54.344 52.037 0.193 0.000 0.641 324 A CB -1.500 17.637 19.000 0.228 0.000 0.838 324 A HN 0.510 nan 8.150 nan 0.000 0.450 325 V N -0.073 120.017 119.914 0.293 0.000 2.392 325 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 325 V C 2.499 178.736 176.094 0.239 0.000 1.059 325 V CA 2.562 64.978 62.300 0.194 0.000 1.051 325 V CB -0.802 30.940 31.823 -0.134 0.000 0.658 325 V HN 0.671 nan 8.190 nan 0.000 0.455 326 E N -0.372 119.871 120.200 0.071 0.000 2.028 326 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 326 E C 2.355 179.019 176.600 0.107 0.000 0.984 326 E CA 1.152 57.555 56.400 0.006 0.000 0.800 326 E CB -0.366 29.301 29.700 -0.056 0.000 0.758 326 E HN 0.587 nan 8.360 nan 0.000 0.448 327 A N 1.134 124.026 122.820 0.121 0.000 1.873 327 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 327 A C 2.188 179.863 177.584 0.152 0.000 1.193 327 A CA 1.813 53.935 52.037 0.143 0.000 0.629 327 A CB -0.644 18.446 19.000 0.150 0.000 0.826 327 A HN 0.241 nan 8.150 nan 0.000 0.447 328 M N -1.977 117.718 119.600 0.157 0.000 2.106 328 M HA -0.186 4.294 4.480 -0.000 0.000 0.259 328 M C 1.904 178.163 176.300 -0.068 0.000 1.068 328 M CA 1.949 57.233 55.300 -0.027 0.000 1.100 328 M CB -0.299 32.308 32.600 0.012 0.000 1.351 328 M HN 0.463 nan 8.290 nan 0.000 0.404 329 F N -0.323 119.544 119.950 -0.139 0.000 2.171 329 F HA -0.222 4.305 4.527 -0.000 0.000 0.300 329 F C 2.080 177.840 175.800 -0.067 0.000 1.090 329 F CA 1.359 59.240 58.000 -0.197 0.000 1.293 329 F CB -0.399 38.380 39.000 -0.369 0.000 1.013 329 F HN 0.113 nan 8.300 nan 0.000 0.486 330 L N -0.579 120.763 121.223 0.200 0.000 2.313 330 L HA -0.137 4.202 4.340 -0.000 0.000 0.214 330 L C 2.490 179.471 176.870 0.185 0.000 1.119 330 L CA 0.656 55.657 54.840 0.269 0.000 0.809 330 L CB -0.147 42.063 42.059 0.252 0.000 0.933 330 L HN 0.004 nan 8.230 nan 0.000 0.449 331 R N -0.167 120.358 120.500 0.043 0.000 2.119 331 R HA -0.103 4.237 4.340 -0.000 0.000 0.222 331 R C 2.479 178.688 176.300 -0.151 0.000 1.088 331 R CA 1.682 57.730 56.100 -0.087 0.000 0.984 331 R CB -0.400 29.760 30.300 -0.233 0.000 0.884 331 R HN 0.420 nan 8.270 nan 0.000 0.447 332 S N -0.410 115.221 115.700 -0.115 0.000 2.387 332 S HA 0.020 4.490 4.470 -0.000 0.000 0.226 332 S C 2.172 176.779 174.600 0.011 0.000 1.026 332 S CA 0.698 58.801 58.200 -0.161 0.000 0.972 332 S CB -0.390 62.736 63.200 -0.124 0.000 0.814 332 S HN 0.344 nan 8.310 nan 0.000 0.477 333 A N 1.840 124.898 122.820 0.397 0.000 1.908 333 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 333 A C 2.192 179.917 177.584 0.235 0.000 1.181 333 A CA 1.780 54.180 52.037 0.605 0.000 0.627 333 A CB -0.997 18.416 19.000 0.687 0.000 0.818 333 A HN 0.744 nan 8.150 nan 0.000 0.445 334 E N -0.401 119.775 120.200 -0.041 0.000 2.058 334 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 334 E C 1.859 178.330 176.600 -0.216 0.000 0.997 334 E CA 1.407 57.554 56.400 -0.421 0.000 0.801 334 E CB -0.154 29.030 29.700 -0.860 0.000 0.746 334 E HN 0.484 nan 8.360 nan 0.000 0.450 335 I N 0.655 121.083 120.570 -0.236 0.000 2.099 335 I HA -0.264 3.906 4.170 -0.000 0.000 0.239 335 I C 2.268 178.284 176.117 -0.169 0.000 1.066 335 I CA 1.371 62.517 61.300 -0.257 0.000 1.324 335 I CB -1.540 36.221 38.000 -0.398 0.000 1.037 335 I HN 0.167 nan 8.210 nan 0.000 0.401 336 F N 1.423 121.297 119.950 -0.127 0.000 2.202 336 F HA -0.201 4.326 4.527 -0.000 0.000 0.301 336 F C 2.340 178.109 175.800 -0.052 0.000 1.082 336 F CA 1.349 59.268 58.000 -0.135 0.000 1.313 336 F CB -1.296 37.514 39.000 -0.317 0.000 1.024 336 F HN 0.310 nan 8.300 nan 0.000 0.495 337 N N -0.379 118.426 118.700 0.175 0.000 2.251 337 N HA -0.081 4.659 4.740 -0.000 0.000 0.181 337 N C 2.022 177.589 175.510 0.095 0.000 1.019 337 N CA 0.990 54.130 53.050 0.150 0.000 0.862 337 N CB -0.239 38.371 38.487 0.206 0.000 0.992 337 N HN 0.261 nan 8.380 nan 0.000 0.429 338 K N 1.458 121.886 120.400 0.046 0.000 2.486 338 K HA 0.107 4.427 4.320 -0.000 0.000 0.194 338 K C 1.109 177.712 176.600 0.005 0.000 1.033 338 K CA 1.220 57.518 56.287 0.019 0.000 1.004 338 K CB -1.356 31.124 32.500 -0.032 0.000 0.798 338 K HN 0.357 nan 8.250 nan 0.000 0.495 339 K N -1.791 118.618 120.400 0.014 0.000 3.003 339 K HA 0.045 4.365 4.320 -0.000 0.000 0.257 339 K C 0.729 177.308 176.600 -0.035 0.000 0.958 339 K CA 1.436 57.728 56.287 0.007 0.000 0.707 339 K CB -3.195 29.316 32.500 0.019 0.000 1.279 339 K HN 1.899 nan 8.250 nan 0.000 0.479 340 L N -0.369 120.816 121.223 -0.063 0.000 2.543 340 L HA 0.410 4.750 4.340 -0.000 0.000 0.285 340 L C 0.771 177.566 176.870 -0.125 0.000 1.236 340 L CA -0.236 54.551 54.840 -0.087 0.000 0.871 340 L CB -0.483 41.513 42.059 -0.105 0.000 1.121 340 L HN 0.495 nan 8.230 nan 0.000 0.501 341 P HA -0.120 nan 4.420 nan 0.000 0.217 341 P C 1.407 178.485 177.300 -0.370 0.000 1.150 341 P CA 1.957 64.934 63.100 -0.205 0.000 0.832 341 P CB 0.277 31.899 31.700 -0.129 0.000 0.787 342 S N -0.493 115.075 115.700 -0.220 0.000 2.603 342 S HA 0.224 4.694 4.470 -0.000 0.000 0.220 342 S C 2.001 176.598 174.600 -0.005 0.000 0.967 342 S CA 0.725 58.860 58.200 -0.108 0.000 0.920 342 S CB -0.996 62.193 63.200 -0.019 0.000 0.773 342 S HN 0.255 nan 8.310 nan 0.000 0.529 343 G N -0.109 108.618 108.800 -0.123 0.000 2.510 343 G HA2 0.236 4.196 3.960 -0.000 0.000 0.212 343 G HA3 0.236 4.196 3.960 -0.000 0.000 0.212 343 G C 0.498 175.483 174.900 0.141 0.000 1.151 343 G CA 0.362 45.445 45.100 -0.029 0.000 0.817 343 G HN 0.637 nan 8.290 nan 0.000 0.534 344 H N 0.334 119.392 119.070 -0.020 0.000 2.713 344 H HA -0.215 4.341 4.556 -0.000 0.000 0.311 344 H C 2.057 177.431 175.328 0.076 0.000 1.175 344 H CA 0.673 56.740 56.048 0.030 0.000 1.143 344 H CB -2.044 27.741 29.762 0.037 0.000 1.434 344 H HN 0.494 nan 8.280 nan 0.000 0.418 345 S N -0.977 114.818 115.700 0.159 0.000 2.389 345 S HA -0.309 4.161 4.470 -0.000 0.000 0.231 345 S C 1.877 176.672 174.600 0.325 0.000 1.052 345 S CA 1.693 60.091 58.200 0.330 0.000 1.053 345 S CB 0.086 63.542 63.200 0.427 0.000 0.886 345 S HN 0.557 nan 8.310 nan 0.000 0.456 346 D N 1.524 122.036 120.400 0.185 0.000 2.149 346 D HA -0.037 4.603 4.640 -0.000 0.000 0.198 346 D C 1.952 178.335 176.300 0.138 0.000 0.990 346 D CA 1.378 55.446 54.000 0.114 0.000 0.839 346 D CB -0.205 40.637 40.800 0.070 0.000 0.948 346 D HN 0.454 nan 8.370 nan 0.000 0.460 347 L N -0.108 121.241 121.223 0.210 0.000 2.202 347 L HA -0.039 4.301 4.340 -0.000 0.000 0.205 347 L C 2.336 179.388 176.870 0.303 0.000 1.083 347 L CA -0.021 54.992 54.840 0.287 0.000 0.790 347 L CB -0.165 42.111 42.059 0.361 0.000 0.942 347 L HN 0.021 nan 8.230 nan 0.000 0.452 348 L N 0.768 122.154 121.223 0.273 0.000 1.990 348 L HA -0.266 4.074 4.340 -0.000 0.000 0.213 348 L C 2.432 179.511 176.870 0.348 0.000 1.072 348 L CA 2.021 57.018 54.840 0.262 0.000 0.755 348 L CB -0.595 41.595 42.059 0.217 0.000 0.889 348 L HN 0.296 nan 8.230 nan 0.000 0.432 349 E N -1.121 119.311 120.200 0.387 0.000 2.273 349 E HA -0.241 4.109 4.350 -0.000 0.000 0.198 349 E C 1.824 178.502 176.600 0.131 0.000 1.002 349 E CA 1.039 57.567 56.400 0.214 0.000 0.828 349 E CB 0.062 29.676 29.700 -0.143 0.000 0.747 349 E HN 0.563 nan 8.360 nan 0.000 0.491 350 E N 0.555 120.856 120.200 0.168 0.000 2.008 350 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 350 E C 2.195 178.935 176.600 0.233 0.000 0.986 350 E CA 0.927 57.431 56.400 0.174 0.000 0.807 350 E CB -0.238 29.609 29.700 0.244 0.000 0.766 350 E HN 0.326 nan 8.360 nan 0.000 0.450 351 R N 0.506 121.167 120.500 0.269 0.000 2.103 351 R HA -0.112 4.228 4.340 -0.000 0.000 0.242 351 R C 2.608 179.031 176.300 0.204 0.000 1.142 351 R CA 1.291 57.510 56.100 0.199 0.000 0.960 351 R CB -0.585 29.771 30.300 0.094 0.000 0.858 351 R HN 0.198 nan 8.270 nan 0.000 0.439 352 I N 0.840 121.556 120.570 0.244 0.000 2.099 352 I HA -0.314 3.856 4.170 -0.000 0.000 0.239 352 I C 2.555 178.852 176.117 0.301 0.000 1.066 352 I CA 1.472 62.949 61.300 0.294 0.000 1.324 352 I CB -0.370 37.885 38.000 0.426 0.000 1.037 352 I HN 0.155 nan 8.210 nan 0.000 0.401 353 R N 0.453 121.115 120.500 0.269 0.000 2.139 353 R HA -0.169 4.171 4.340 -0.000 0.000 0.243 353 R C 0.797 177.208 176.300 0.184 0.000 1.145 353 R CA 1.032 57.253 56.100 0.202 0.000 0.976 353 R CB -0.734 29.609 30.300 0.072 0.000 0.866 353 R HN 0.293 nan 8.270 nan 0.000 0.449 354 N N 0.603 119.417 118.700 0.190 0.000 3.044 354 N HA 0.023 4.763 4.740 -0.000 0.000 0.254 354 N C -0.924 174.724 175.510 0.230 0.000 1.253 354 N CA -0.256 52.907 53.050 0.188 0.000 0.944 354 N CB 0.654 39.241 38.487 0.167 0.000 1.217 354 N HN 0.039 nan 8.380 nan 0.000 0.498 355 S N -0.301 115.570 115.700 0.285 0.000 3.073 355 S HA 0.370 4.840 4.470 -0.000 0.000 0.252 355 S C 1.070 175.995 174.600 0.542 0.000 0.953 355 S CA -0.069 58.362 58.200 0.385 0.000 1.105 355 S CB -0.111 63.306 63.200 0.360 0.000 1.070 355 S HN 0.485 nan 8.310 nan 0.000 0.574 356 G N 1.909 110.939 108.800 0.382 0.000 2.205 356 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.261 356 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.261 356 G C 0.083 175.098 174.900 0.191 0.000 0.980 356 G CA 0.099 45.409 45.100 0.350 0.000 0.632 356 G HN 0.658 nan 8.290 nan 0.000 0.533 357 I N 2.057 122.762 120.570 0.226 0.000 2.618 357 I HA 0.225 4.395 4.170 -0.000 0.000 0.284 357 I C 1.463 177.623 176.117 0.072 0.000 1.146 357 I CA 0.264 61.600 61.300 0.060 0.000 1.425 357 I CB 1.045 39.158 38.000 0.188 0.000 1.383 357 I HN 0.236 nan 8.210 nan 0.000 0.562 358 S N 3.876 119.606 115.700 0.050 0.000 2.592 358 S HA -0.051 4.419 4.470 -0.000 0.000 0.256 358 S C 1.021 175.663 174.600 0.071 0.000 1.369 358 S CA -0.133 58.114 58.200 0.078 0.000 0.984 358 S CB 0.599 63.889 63.200 0.150 0.000 0.919 358 S HN 0.642 nan 8.310 nan 0.000 0.576 359 D N 0.711 121.105 120.400 -0.010 0.000 2.201 359 D HA 0.002 4.642 4.640 -0.000 0.000 0.209 359 D C 1.816 178.071 176.300 -0.074 0.000 0.961 359 D CA 0.775 54.773 54.000 -0.004 0.000 0.861 359 D CB -0.175 40.616 40.800 -0.014 0.000 0.997 359 D HN 0.662 nan 8.370 nan 0.000 0.486 360 E N 0.050 120.089 120.200 -0.269 0.000 2.147 360 E HA -0.213 4.137 4.350 -0.000 0.000 0.199 360 E C 1.483 177.867 176.600 -0.361 0.000 1.005 360 E CA 1.142 57.283 56.400 -0.431 0.000 0.810 360 E CB -0.105 29.110 29.700 -0.808 0.000 0.736 360 E HN 0.450 nan 8.360 nan 0.000 0.460 361 Y N -0.840 119.509 120.300 0.082 0.000 2.482 361 Y HA 0.077 4.627 4.550 -0.000 0.000 0.270 361 Y C 1.872 177.918 175.900 0.244 0.000 1.152 361 Y CA -0.094 58.131 58.100 0.208 0.000 1.292 361 Y CB 0.273 38.812 38.460 0.133 0.000 1.070 361 Y HN 0.048 nan 8.280 nan 0.000 0.528 362 I N -0.552 120.196 120.570 0.298 0.000 2.584 362 I HA -0.138 4.032 4.170 -0.000 0.000 0.255 362 I C 1.751 178.109 176.117 0.402 0.000 1.145 362 I CA 1.068 62.577 61.300 0.348 0.000 1.462 362 I CB -0.832 37.344 38.000 0.295 0.000 1.102 362 I HN 0.193 nan 8.210 nan 0.000 0.433 363 T N 2.011 116.736 114.554 0.286 0.000 2.639 363 T HA -0.053 4.297 4.350 -0.000 0.000 0.261 363 T C -0.333 174.560 174.700 0.322 0.000 1.053 363 T CA 1.333 63.596 62.100 0.273 0.000 1.158 363 T CB -1.408 67.558 68.868 0.163 0.000 0.863 363 T HN 0.158 nan 8.240 nan 0.000 0.413 364 P HA -0.099 nan 4.420 nan 0.000 0.217 364 P C 1.695 179.301 177.300 0.511 0.000 1.151 364 P CA 1.095 64.473 63.100 0.463 0.000 0.849 364 P CB -0.121 31.910 31.700 0.551 0.000 0.787 365 M N -2.171 117.588 119.600 0.264 0.000 2.067 365 M HA -0.184 4.296 4.480 -0.000 0.000 0.260 365 M C 1.667 177.801 176.300 -0.276 0.000 1.069 365 M CA 2.091 57.206 55.300 -0.309 0.000 1.117 365 M CB -0.422 31.995 32.600 -0.305 0.000 1.334 365 M HN -0.155 nan 8.290 nan 0.000 0.407 366 F N -0.586 119.517 119.950 0.254 0.000 2.206 366 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 366 F C 2.939 178.910 175.800 0.285 0.000 1.090 366 F CA 1.470 59.692 58.000 0.371 0.000 1.323 366 F CB -1.060 38.046 39.000 0.177 0.000 1.028 366 F HN 0.249 nan 8.300 nan 0.000 0.492 367 S N 0.372 116.282 115.700 0.350 0.000 2.359 367 S HA -0.326 4.144 4.470 -0.000 0.000 0.223 367 S C 2.156 176.902 174.600 0.243 0.000 1.039 367 S CA 1.772 60.129 58.200 0.262 0.000 1.042 367 S CB -0.880 62.465 63.200 0.241 0.000 0.915 367 S HN 0.379 nan 8.310 nan 0.000 0.439 368 F N 0.964 120.985 119.950 0.117 0.000 2.120 368 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 368 F C 1.810 177.645 175.800 0.058 0.000 1.095 368 F CA 1.900 59.939 58.000 0.064 0.000 1.249 368 F CB -0.694 38.303 39.000 -0.005 0.000 0.995 368 F HN 0.306 nan 8.300 nan 0.000 0.480 369 Y N 0.855 121.258 120.300 0.172 0.000 2.145 369 Y HA -0.143 4.407 4.550 -0.000 0.000 0.286 369 Y C 2.794 178.704 175.900 0.017 0.000 1.145 369 Y CA 2.282 60.435 58.100 0.087 0.000 1.148 369 Y CB -1.468 37.080 38.460 0.146 0.000 0.981 369 Y HN 0.105 nan 8.280 nan 0.000 0.507 370 K N -0.103 120.433 120.400 0.226 0.000 2.057 370 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 370 K C 2.440 179.070 176.600 0.049 0.000 1.049 370 K CA 1.573 57.935 56.287 0.125 0.000 0.931 370 K CB -1.385 31.188 32.500 0.120 0.000 0.714 370 K HN 0.335 nan 8.250 nan 0.000 0.440 371 S N 0.278 115.984 115.700 0.010 0.000 2.361 371 S HA -0.118 4.352 4.470 -0.000 0.000 0.214 371 S C 1.932 176.459 174.600 -0.121 0.000 1.034 371 S CA 1.345 59.516 58.200 -0.049 0.000 1.025 371 S CB -0.392 62.775 63.200 -0.055 0.000 0.996 371 S HN 0.515 nan 8.310 nan 0.000 0.422 372 I N 1.205 121.596 120.570 -0.298 0.000 2.315 372 I HA -0.163 4.007 4.170 -0.000 0.000 0.251 372 I C 2.187 178.235 176.117 -0.116 0.000 1.125 372 I CA 1.739 62.843 61.300 -0.327 0.000 1.392 372 I CB -1.039 36.556 38.000 -0.675 0.000 1.065 372 I HN 0.521 nan 8.210 nan 0.000 0.424 373 G N 0.246 109.028 108.800 -0.030 0.000 2.440 373 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.218 373 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.218 373 G C 1.594 176.517 174.900 0.038 0.000 1.154 373 G CA 1.191 46.326 45.100 0.058 0.000 0.767 373 G HN 0.563 nan 8.290 nan 0.000 0.552 374 E N 0.814 121.023 120.200 0.015 0.000 2.267 374 E HA 0.012 4.362 4.350 -0.000 0.000 0.197 374 E C 2.265 178.876 176.600 0.018 0.000 0.998 374 E CA 1.144 57.554 56.400 0.018 0.000 0.830 374 E CB -0.554 29.153 29.700 0.011 0.000 0.751 374 E HN 0.517 nan 8.360 nan 0.000 0.491 375 L N -1.035 120.189 121.223 0.001 0.000 2.549 375 L HA 0.102 4.442 4.340 -0.000 0.000 0.229 375 L C 2.046 178.947 176.870 0.051 0.000 1.158 375 L CA 0.647 55.500 54.840 0.022 0.000 0.842 375 L CB -0.997 41.041 42.059 -0.035 0.000 0.952 375 L HN 0.490 nan 8.230 nan 0.000 0.452 376 K N 0.502 120.927 120.400 0.042 0.000 3.311 376 K HA -0.244 4.076 4.320 -0.000 0.000 0.270 376 K C 0.263 176.890 176.600 0.045 0.000 0.927 376 K CA 1.378 57.697 56.287 0.054 0.000 0.706 376 K CB -2.669 29.856 32.500 0.042 0.000 1.418 376 K HN 0.394 nan 8.250 nan 0.000 0.459 377 M N 1.032 120.631 119.600 -0.001 0.000 2.240 377 M HA 0.181 4.661 4.480 -0.000 0.000 0.317 377 M C 1.332 177.631 176.300 -0.002 0.000 1.087 377 M CA 1.036 56.270 55.300 -0.112 0.000 1.176 377 M CB 0.966 33.231 32.600 -0.559 0.000 1.439 377 M HN 0.797 nan 8.290 nan 0.000 0.452 378 T N -1.433 113.108 114.554 -0.021 0.000 2.888 378 T HA 0.223 4.573 4.350 -0.000 0.000 0.284 378 T C 0.526 175.307 174.700 0.135 0.000 1.017 378 T CA -0.907 61.230 62.100 0.061 0.000 1.022 378 T CB 1.746 70.608 68.868 -0.010 0.000 1.013 378 T HN 0.807 nan 8.240 nan 0.000 0.465 379 Q N 0.950 120.875 119.800 0.208 0.000 2.182 379 Q HA -0.294 4.046 4.340 -0.000 0.000 0.213 379 Q C 1.800 177.836 176.000 0.060 0.000 1.000 379 Q CA 2.600 58.537 55.803 0.223 0.000 0.889 379 Q CB -0.234 28.603 28.738 0.165 0.000 0.932 379 Q HN 0.897 nan 8.270 nan 0.000 0.415 380 E N -0.235 119.973 120.200 0.013 0.000 2.153 380 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 380 E C 1.898 178.468 176.600 -0.050 0.000 0.988 380 E CA 1.322 57.705 56.400 -0.029 0.000 0.811 380 E CB -0.055 29.641 29.700 -0.007 0.000 0.746 380 E HN 0.575 nan 8.360 nan 0.000 0.466 381 E N 0.203 120.372 120.200 -0.052 0.000 2.072 381 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 381 E C 1.855 178.359 176.600 -0.160 0.000 0.982 381 E CA 0.832 57.171 56.400 -0.102 0.000 0.803 381 E CB -0.216 29.399 29.700 -0.142 0.000 0.755 381 E HN 0.323 nan 8.360 nan 0.000 0.453 382 Y N 1.421 121.656 120.300 -0.109 0.000 2.114 382 Y HA -0.187 4.363 4.550 -0.000 0.000 0.284 382 Y C 2.653 178.332 175.900 -0.367 0.000 1.143 382 Y CA 1.258 59.272 58.100 -0.143 0.000 1.135 382 Y CB -0.770 37.658 38.460 -0.053 0.000 0.980 382 Y HN 0.035 nan 8.280 nan 0.000 0.499 383 A N 0.044 122.509 122.820 -0.592 0.000 1.908 383 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 383 A C 2.255 179.691 177.584 -0.247 0.000 1.181 383 A CA 1.837 53.323 52.037 -0.918 0.000 0.627 383 A CB -1.105 17.303 19.000 -0.988 0.000 0.818 383 A HN 0.472 nan 8.150 nan 0.000 0.445 384 L N -1.040 120.109 121.223 -0.123 0.000 2.072 384 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 384 L C 2.599 179.475 176.870 0.010 0.000 1.079 384 L CA 0.783 55.618 54.840 -0.007 0.000 0.752 384 L CB -0.611 41.460 42.059 0.019 0.000 0.906 384 L HN 0.375 nan 8.230 nan 0.000 0.436 385 L N -0.219 120.992 121.223 -0.021 0.000 2.042 385 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 385 L C 2.637 179.525 176.870 0.030 0.000 1.076 385 L CA 1.660 56.495 54.840 -0.008 0.000 0.749 385 L CB -0.389 41.648 42.059 -0.037 0.000 0.893 385 L HN 0.333 nan 8.230 nan 0.000 0.432 386 T N -0.179 114.398 114.554 0.038 0.000 2.652 386 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 386 T C 1.872 176.643 174.700 0.118 0.000 1.039 386 T CA 1.454 63.595 62.100 0.069 0.000 1.153 386 T CB -0.303 68.579 68.868 0.023 0.000 0.863 386 T HN 0.519 nan 8.240 nan 0.000 0.428 387 A N 0.867 123.794 122.820 0.179 0.000 1.940 387 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 387 A C 2.294 179.939 177.584 0.102 0.000 1.176 387 A CA 1.256 53.422 52.037 0.216 0.000 0.631 387 A CB -0.821 18.308 19.000 0.216 0.000 0.814 387 A HN 0.547 nan 8.150 nan 0.000 0.446 388 I N -0.334 120.282 120.570 0.075 0.000 2.226 388 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 388 I C 2.309 178.451 176.117 0.042 0.000 1.100 388 I CA 1.183 62.514 61.300 0.051 0.000 1.374 388 I CB -0.263 37.757 38.000 0.034 0.000 1.057 388 I HN 0.180 nan 8.210 nan 0.000 0.413 389 V N 1.145 121.086 119.914 0.046 0.000 2.295 389 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 389 V C 2.279 178.400 176.094 0.045 0.000 1.049 389 V CA 1.852 64.175 62.300 0.038 0.000 1.024 389 V CB -0.545 31.306 31.823 0.045 0.000 0.648 389 V HN 0.320 nan 8.190 nan 0.000 0.447 390 I N -0.178 120.429 120.570 0.062 0.000 2.142 390 I HA -0.206 3.964 4.170 -0.000 0.000 0.240 390 I C 1.472 177.615 176.117 0.043 0.000 1.078 390 I CA 1.579 62.910 61.300 0.051 0.000 1.343 390 I CB -0.290 37.736 38.000 0.044 0.000 1.046 390 I HN 0.215 nan 8.210 nan 0.000 0.405 391 L N 1.131 122.376 121.223 0.038 0.000 2.919 391 L HA 0.089 4.429 4.340 -0.000 0.000 0.242 391 L C 0.405 177.307 176.870 0.054 0.000 1.366 391 L CA 0.025 54.898 54.840 0.056 0.000 1.212 391 L CB -0.624 41.465 42.059 0.050 0.000 1.604 391 L HN 0.023 nan 8.230 nan 0.000 0.433 392 S N 0.802 116.530 115.700 0.046 0.000 2.399 392 S HA 0.209 4.679 4.470 -0.000 0.000 0.301 392 S C -1.325 173.294 174.600 0.032 0.000 1.093 392 S CA -1.164 57.056 58.200 0.032 0.000 1.077 392 S CB 1.134 64.345 63.200 0.017 0.000 0.980 392 S HN 0.130 nan 8.310 nan 0.000 0.494 393 P HA -0.158 nan 4.420 nan 0.000 0.215 393 P C 1.272 178.582 177.300 0.016 0.000 1.163 393 P CA 1.813 64.930 63.100 0.028 0.000 0.894 393 P CB -0.112 31.604 31.700 0.025 0.000 0.791 394 D N -0.653 119.751 120.400 0.007 0.000 2.401 394 D HA -0.208 4.432 4.640 -0.000 0.000 0.217 394 D C 1.090 177.380 176.300 -0.018 0.000 0.978 394 D CA 0.791 54.787 54.000 -0.006 0.000 0.951 394 D CB -0.747 40.048 40.800 -0.009 0.000 0.879 394 D HN 0.048 nan 8.370 nan 0.000 0.497 395 R N -0.316 120.178 120.500 -0.010 0.000 2.924 395 R HA 0.267 4.607 4.340 -0.000 0.000 0.272 395 R C 0.630 176.897 176.300 -0.055 0.000 1.012 395 R CA -0.123 55.964 56.100 -0.021 0.000 1.171 395 R CB 0.126 30.434 30.300 0.013 0.000 1.086 395 R HN 0.646 nan 8.270 nan 0.000 0.489 396 Q N 0.100 119.835 119.800 -0.107 0.000 2.221 396 Q HA 0.102 4.442 4.340 -0.000 0.000 0.242 396 Q C -0.607 175.300 176.000 -0.154 0.000 0.940 396 Q CA -0.471 55.177 55.803 -0.258 0.000 0.896 396 Q CB 0.550 28.994 28.738 -0.490 0.000 1.226 396 Q HN 0.435 nan 8.270 nan 0.000 0.463 397 Y N -0.491 119.823 120.300 0.024 0.000 4.079 397 Y HA -0.272 4.278 4.550 -0.000 0.000 0.223 397 Y C -0.096 175.818 175.900 0.024 0.000 1.155 397 Y CA 0.090 58.205 58.100 0.024 0.000 1.805 397 Y CB -1.836 36.640 38.460 0.027 0.000 1.571 397 Y HN 0.408 nan 8.280 nan 0.000 0.654 398 I N 0.044 120.684 120.570 0.117 0.000 2.945 398 I HA 0.030 4.200 4.170 -0.000 0.000 0.292 398 I C 1.399 177.560 176.117 0.073 0.000 1.093 398 I CA -0.030 61.319 61.300 0.082 0.000 1.336 398 I CB 1.475 39.504 38.000 0.048 0.000 1.435 398 I HN 0.221 nan 8.210 nan 0.000 0.593 399 K N 1.714 122.146 120.400 0.054 0.000 2.344 399 K HA 0.081 4.401 4.320 -0.000 0.000 0.229 399 K C 0.305 176.923 176.600 0.030 0.000 1.112 399 K CA 0.605 56.917 56.287 0.042 0.000 0.850 399 K CB -0.070 32.451 32.500 0.035 0.000 1.311 399 K HN 0.746 nan 8.250 nan 0.000 0.448 400 D N 1.692 122.106 120.400 0.024 0.000 2.564 400 D HA 0.166 4.806 4.640 -0.000 0.000 0.226 400 D C 0.577 176.890 176.300 0.021 0.000 1.149 400 D CA -0.321 53.690 54.000 0.018 0.000 0.994 400 D CB 0.031 40.837 40.800 0.011 0.000 1.029 400 D HN 0.137 nan 8.370 nan 0.000 0.517 401 R N -0.269 120.245 120.500 0.023 0.000 2.237 401 R HA 0.049 4.389 4.340 -0.000 0.000 0.219 401 R C 2.660 178.973 176.300 0.022 0.000 1.080 401 R CA 1.536 57.650 56.100 0.023 0.000 0.995 401 R CB 0.241 30.552 30.300 0.020 0.000 0.875 401 R HN 0.587 nan 8.270 nan 0.000 0.462 402 E N 0.146 120.357 120.200 0.019 0.000 2.230 402 E HA 0.097 4.447 4.350 -0.000 0.000 0.192 402 E C 1.689 178.301 176.600 0.019 0.000 0.987 402 E CA 0.812 57.223 56.400 0.018 0.000 0.841 402 E CB -0.166 29.543 29.700 0.015 0.000 0.783 402 E HN 0.455 nan 8.360 nan 0.000 0.481 403 A N 0.145 122.976 122.820 0.019 0.000 2.169 403 A HA 0.309 4.629 4.320 -0.000 0.000 0.212 403 A C 2.402 180.003 177.584 0.028 0.000 1.153 403 A CA 1.118 53.166 52.037 0.018 0.000 0.756 403 A CB 0.012 19.018 19.000 0.010 0.000 0.813 403 A HN 0.348 nan 8.150 nan 0.000 0.471 404 V N -0.219 119.715 119.914 0.034 0.000 2.426 404 V HA -0.051 4.069 4.120 -0.000 0.000 0.242 404 V C 2.976 179.096 176.094 0.044 0.000 1.036 404 V CA 1.986 64.315 62.300 0.048 0.000 1.044 404 V CB -1.032 30.822 31.823 0.052 0.000 0.688 404 V HN 0.677 nan 8.190 nan 0.000 0.462 405 E N 0.787 121.008 120.200 0.035 0.000 2.273 405 E HA -0.293 4.057 4.350 -0.000 0.000 0.198 405 E C 2.098 178.719 176.600 0.034 0.000 1.002 405 E CA 1.942 58.362 56.400 0.034 0.000 0.828 405 E CB -0.924 28.792 29.700 0.028 0.000 0.747 405 E HN 0.739 nan 8.360 nan 0.000 0.491 406 K N -0.032 120.387 120.400 0.031 0.000 2.486 406 K HA 0.441 4.761 4.320 -0.000 0.000 0.194 406 K C 1.999 178.619 176.600 0.033 0.000 1.033 406 K CA 1.004 57.308 56.287 0.029 0.000 1.004 406 K CB -0.332 32.182 32.500 0.023 0.000 0.798 406 K HN 0.500 nan 8.250 nan 0.000 0.495 407 L N -1.408 119.840 121.223 0.041 0.000 2.577 407 L HA 0.142 4.482 4.340 -0.000 0.000 0.225 407 L C 2.831 179.729 176.870 0.046 0.000 1.053 407 L CA 0.365 55.233 54.840 0.047 0.000 0.866 407 L CB 0.323 42.420 42.059 0.064 0.000 1.132 407 L HN 0.420 nan 8.230 nan 0.000 0.486 408 Q N 1.167 120.996 119.800 0.048 0.000 2.096 408 Q HA -0.170 4.170 4.340 -0.000 0.000 0.197 408 Q C 2.205 178.238 176.000 0.055 0.000 0.964 408 Q CA 1.802 57.635 55.803 0.050 0.000 0.838 408 Q CB 0.180 28.947 28.738 0.048 0.000 0.906 408 Q HN 0.476 nan 8.270 nan 0.000 0.444 409 E N 1.153 121.383 120.200 0.050 0.000 2.097 409 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 409 E C -0.499 176.131 176.600 0.050 0.000 1.000 409 E CA 1.542 57.973 56.400 0.052 0.000 0.804 409 E CB -1.952 27.772 29.700 0.040 0.000 0.740 409 E HN 0.535 nan 8.360 nan 0.000 0.454 410 P HA -0.090 nan 4.420 nan 0.000 0.215 410 P C 1.630 178.956 177.300 0.044 0.000 1.157 410 P CA 1.104 64.225 63.100 0.034 0.000 0.863 410 P CB -0.102 31.616 31.700 0.030 0.000 0.787 411 L N -1.438 119.817 121.223 0.053 0.000 2.017 411 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 411 L C 2.504 179.431 176.870 0.096 0.000 1.073 411 L CA 1.351 56.230 54.840 0.065 0.000 0.745 411 L CB -1.142 40.954 42.059 0.062 0.000 0.894 411 L HN -0.027 nan 8.230 nan 0.000 0.432 412 L N -0.163 121.129 121.223 0.115 0.000 2.127 412 L HA -0.252 4.088 4.340 -0.000 0.000 0.211 412 L C 2.148 179.114 176.870 0.160 0.000 1.089 412 L CA 1.150 56.113 54.840 0.205 0.000 0.757 412 L CB -0.520 41.661 42.059 0.203 0.000 0.899 412 L HN 0.343 nan 8.230 nan 0.000 0.434 413 D N -0.849 119.584 120.400 0.055 0.000 2.224 413 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 413 D C 2.171 178.448 176.300 -0.040 0.000 0.965 413 D CA 0.856 54.837 54.000 -0.032 0.000 0.852 413 D CB 0.101 40.889 40.800 -0.019 0.000 0.947 413 D HN 0.146 nan 8.370 nan 0.000 0.494 414 V N 0.924 120.849 119.914 0.018 0.000 3.041 414 V HA -0.092 4.028 4.120 -0.000 0.000 0.260 414 V C 2.116 178.240 176.094 0.050 0.000 1.105 414 V CA 0.576 62.892 62.300 0.025 0.000 1.125 414 V CB -0.058 31.792 31.823 0.044 0.000 0.730 414 V HN 0.113 nan 8.190 nan 0.000 0.479 415 L N -0.028 121.257 121.223 0.103 0.000 2.127 415 L HA -0.039 4.301 4.340 -0.000 0.000 0.203 415 L C 2.372 179.331 176.870 0.148 0.000 1.080 415 L CA 1.878 56.840 54.840 0.204 0.000 0.768 415 L CB -0.597 41.691 42.059 0.381 0.000 0.924 415 L HN 0.299 nan 8.230 nan 0.000 0.444 416 Q N -0.186 119.471 119.800 -0.238 0.000 2.050 416 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 416 Q C 2.322 178.189 176.000 -0.221 0.000 0.980 416 Q CA 2.698 58.113 55.803 -0.645 0.000 0.840 416 Q CB -0.112 27.902 28.738 -1.206 0.000 0.898 416 Q HN 0.520 nan 8.270 nan 0.000 0.424 417 K N 0.753 121.060 120.400 -0.154 0.000 2.074 417 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 417 K C 1.804 178.386 176.600 -0.030 0.000 1.048 417 K CA 1.854 58.092 56.287 -0.082 0.000 0.926 417 K CB -1.287 31.179 32.500 -0.056 0.000 0.713 417 K HN 0.383 nan 8.250 nan 0.000 0.444 418 L N -0.051 121.192 121.223 0.034 0.000 2.201 418 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 418 L C 2.433 179.379 176.870 0.126 0.000 1.105 418 L CA 0.772 55.681 54.840 0.115 0.000 0.775 418 L CB -0.393 41.777 42.059 0.185 0.000 0.913 418 L HN 0.454 nan 8.230 nan 0.000 0.440 419 C N -0.400 118.981 119.300 0.134 0.000 2.576 419 C HA 0.009 4.469 4.460 -0.000 0.000 0.267 419 C C 2.352 177.386 174.990 0.072 0.000 1.364 419 C CA 0.248 59.380 59.018 0.190 0.000 1.723 419 C CB -1.002 26.936 27.740 0.331 0.000 1.778 419 C HN 0.417 nan 8.230 nan 0.000 0.572 420 K N -0.096 120.307 120.400 0.005 0.000 2.436 420 K HA 0.213 4.533 4.320 -0.000 0.000 0.198 420 K C 2.009 178.571 176.600 -0.062 0.000 1.174 420 K CA 0.853 57.122 56.287 -0.030 0.000 0.951 420 K CB 0.100 32.568 32.500 -0.053 0.000 1.040 420 K HN 0.384 nan 8.250 nan 0.000 0.536 421 I N 0.436 120.948 120.570 -0.097 0.000 2.385 421 I HA -0.027 4.143 4.170 -0.000 0.000 0.244 421 I C 1.778 177.728 176.117 -0.278 0.000 1.089 421 I CA 1.365 62.536 61.300 -0.215 0.000 1.410 421 I CB -0.680 37.134 38.000 -0.311 0.000 1.117 421 I HN 0.181 nan 8.210 nan 0.000 0.429 422 H N 0.169 119.222 119.070 -0.028 0.000 2.551 422 H HA 0.355 4.911 4.556 -0.000 0.000 0.271 422 H C -0.210 175.063 175.328 -0.092 0.000 0.984 422 H CA 0.379 56.399 56.048 -0.047 0.000 1.164 422 H CB 0.632 30.372 29.762 -0.036 0.000 1.437 422 H HN 0.651 nan 8.280 nan 0.000 0.550 423 Q N 0.546 120.333 119.800 -0.021 0.000 3.825 423 Q HA 0.139 4.479 4.340 -0.000 0.000 0.218 423 Q C -2.252 173.722 176.000 -0.043 0.000 0.882 423 Q CA -1.116 54.634 55.803 -0.088 0.000 0.766 423 Q CB 2.358 30.936 28.738 -0.267 0.000 1.497 423 Q HN 0.281 nan 8.270 nan 0.000 0.428 424 P HA -0.061 nan 4.420 nan 0.000 0.220 424 P C 1.171 178.465 177.300 -0.011 0.000 1.154 424 P CA 1.291 64.379 63.100 -0.021 0.000 0.830 424 P CB 0.374 32.057 31.700 -0.028 0.000 0.803 425 E N 0.446 120.637 120.200 -0.014 0.000 2.219 425 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 425 E C 0.974 177.576 176.600 0.004 0.000 0.998 425 E CA 1.312 57.708 56.400 -0.007 0.000 0.818 425 E CB -0.982 28.712 29.700 -0.010 0.000 0.741 425 E HN 0.329 nan 8.360 nan 0.000 0.477 426 N N -1.064 117.641 118.700 0.008 0.000 2.519 426 N HA 0.315 5.055 4.740 -0.000 0.000 0.286 426 N C -2.497 173.052 175.510 0.065 0.000 1.079 426 N CA -2.068 51.004 53.050 0.036 0.000 0.878 426 N CB 2.240 40.754 38.487 0.045 0.000 1.375 426 N HN -0.200 nan 8.380 nan 0.000 0.514 427 P HA -0.095 nan 4.420 nan 0.000 0.215 427 P C 0.868 178.239 177.300 0.119 0.000 1.157 427 P CA 0.961 64.106 63.100 0.075 0.000 0.859 427 P CB 0.347 32.077 31.700 0.049 0.000 0.786 428 Q N -1.318 118.543 119.800 0.103 0.000 2.443 428 Q HA -0.218 4.122 4.340 -0.000 0.000 0.213 428 Q C 1.855 177.931 176.000 0.126 0.000 0.982 428 Q CA 1.161 57.024 55.803 0.101 0.000 0.894 428 Q CB -1.216 27.559 28.738 0.061 0.000 0.947 428 Q HN 0.490 nan 8.270 nan 0.000 0.480 429 H N 0.362 119.472 119.070 0.066 0.000 2.265 429 H HA -0.215 4.341 4.556 -0.000 0.000 0.293 429 H C 1.585 176.966 175.328 0.088 0.000 1.089 429 H CA 2.182 58.266 56.048 0.061 0.000 1.244 429 H CB -0.503 29.300 29.762 0.068 0.000 1.355 429 H HN 0.271 nan 8.280 nan 0.000 0.485 430 F N 0.702 120.659 119.950 0.012 0.000 2.091 430 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 430 F C 2.503 178.255 175.800 -0.080 0.000 1.103 430 F CA 1.762 59.732 58.000 -0.050 0.000 1.228 430 F CB -0.922 38.084 39.000 0.010 0.000 0.984 430 F HN 0.274 nan 8.300 nan 0.000 0.477 431 A N -0.600 122.221 122.820 0.001 0.000 2.119 431 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 431 A C 2.065 179.555 177.584 -0.156 0.000 1.153 431 A CA 1.382 53.356 52.037 -0.106 0.000 0.692 431 A CB -0.706 18.301 19.000 0.012 0.000 0.799 431 A HN 0.579 nan 8.150 nan 0.000 0.458 432 E N -0.090 120.010 120.200 -0.166 0.000 2.046 432 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 432 E C 1.815 178.266 176.600 -0.247 0.000 0.982 432 E CA 0.912 57.204 56.400 -0.181 0.000 0.800 432 E CB -0.218 29.369 29.700 -0.188 0.000 0.756 432 E HN 0.622 nan 8.360 nan 0.000 0.449 433 L N 0.841 121.849 121.223 -0.359 0.000 2.083 433 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 433 L C 2.372 179.065 176.870 -0.295 0.000 1.083 433 L CA 0.852 55.487 54.840 -0.340 0.000 0.752 433 L CB -0.434 41.396 42.059 -0.382 0.000 0.899 433 L HN 0.190 nan 8.230 nan 0.000 0.433 434 L N -0.322 120.671 121.223 -0.385 0.000 2.376 434 L HA -0.052 4.288 4.340 -0.000 0.000 0.219 434 L C 2.543 179.307 176.870 -0.177 0.000 1.133 434 L CA 0.792 55.441 54.840 -0.319 0.000 0.816 434 L CB -0.977 40.836 42.059 -0.410 0.000 0.933 434 L HN 0.298 nan 8.230 nan 0.000 0.449 435 G N -0.210 108.500 108.800 -0.150 0.000 2.448 435 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 435 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 435 G C 1.635 176.514 174.900 -0.035 0.000 1.135 435 G CA 0.007 45.057 45.100 -0.084 0.000 0.784 435 G HN 0.148 nan 8.290 nan 0.000 0.543 436 R N 0.125 120.607 120.500 -0.031 0.000 2.237 436 R HA 0.189 4.529 4.340 -0.000 0.000 0.219 436 R C 2.320 178.659 176.300 0.065 0.000 1.080 436 R CA 0.152 56.302 56.100 0.083 0.000 0.995 436 R CB -0.713 29.622 30.300 0.057 0.000 0.875 436 R HN 0.405 nan 8.270 nan 0.000 0.462 437 L N -0.459 120.753 121.223 -0.018 0.000 2.240 437 L HA -0.037 4.303 4.340 -0.000 0.000 0.211 437 L C 1.576 178.420 176.870 -0.044 0.000 1.106 437 L CA 1.094 55.915 54.840 -0.031 0.000 0.793 437 L CB -0.247 41.779 42.059 -0.055 0.000 0.927 437 L HN 0.097 nan 8.230 nan 0.000 0.446 438 T N -1.297 113.229 114.554 -0.046 0.000 3.035 438 T HA -0.054 4.296 4.350 -0.000 0.000 0.259 438 T C 1.649 176.295 174.700 -0.090 0.000 1.078 438 T CA 0.626 62.688 62.100 -0.063 0.000 1.132 438 T CB 0.128 68.960 68.868 -0.060 0.000 0.900 438 T HN 0.319 nan 8.240 nan 0.000 0.480 439 E N 1.113 121.284 120.200 -0.049 0.000 2.046 439 E HA 0.036 4.386 4.350 -0.000 0.000 0.190 439 E C 2.143 178.618 176.600 -0.209 0.000 0.982 439 E CA 0.639 56.990 56.400 -0.082 0.000 0.800 439 E CB -0.225 29.576 29.700 0.169 0.000 0.756 439 E HN 0.356 nan 8.360 nan 0.000 0.449 440 L N 0.632 121.768 121.223 -0.146 0.000 2.013 440 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 440 L C 2.717 179.407 176.870 -0.299 0.000 1.073 440 L CA 1.329 56.002 54.840 -0.277 0.000 0.753 440 L CB -0.378 41.577 42.059 -0.172 0.000 0.890 440 L HN 0.088 nan 8.230 nan 0.000 0.432 441 R N -0.767 119.615 120.500 -0.197 0.000 2.105 441 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 441 R C 2.290 178.500 176.300 -0.149 0.000 1.135 441 R CA 1.839 57.844 56.100 -0.157 0.000 0.967 441 R CB -0.272 29.987 30.300 -0.068 0.000 0.861 441 R HN 0.269 nan 8.270 nan 0.000 0.442 442 T N 0.148 114.539 114.554 -0.272 0.000 2.803 442 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 442 T C 1.111 175.437 174.700 -0.622 0.000 1.052 442 T CA 1.231 63.099 62.100 -0.386 0.000 1.136 442 T CB -0.181 68.331 68.868 -0.593 0.000 0.864 442 T HN 0.133 nan 8.240 nan 0.000 0.467 443 F N 1.721 121.323 119.950 -0.580 0.000 2.407 443 F HA 0.058 4.585 4.527 -0.000 0.000 0.299 443 F C 2.387 177.864 175.800 -0.539 0.000 1.097 443 F CA 0.145 57.697 58.000 -0.746 0.000 1.422 443 F CB -0.535 37.675 39.000 -1.317 0.000 1.067 443 F HN 0.153 nan 8.300 nan 0.000 0.539 444 N N -0.070 118.418 118.700 -0.353 0.000 2.104 444 N HA -0.200 4.540 4.740 -0.000 0.000 0.190 444 N C 1.686 177.067 175.510 -0.215 0.000 1.024 444 N CA 1.527 54.394 53.050 -0.306 0.000 0.853 444 N CB -0.336 37.927 38.487 -0.373 0.000 1.008 444 N HN 0.379 nan 8.380 nan 0.000 0.424 445 H N -0.787 118.233 119.070 -0.084 0.000 2.353 445 H HA -0.039 4.517 4.556 -0.000 0.000 0.300 445 H C 1.791 177.152 175.328 0.055 0.000 1.090 445 H CA 1.507 57.553 56.048 -0.004 0.000 1.327 445 H CB -0.143 29.626 29.762 0.012 0.000 1.383 445 H HN 0.326 nan 8.280 nan 0.000 0.508 446 H N -0.892 118.174 119.070 -0.007 0.000 2.353 446 H HA -0.136 4.420 4.556 -0.000 0.000 0.300 446 H C 2.333 177.429 175.328 -0.386 0.000 1.090 446 H CA 1.634 57.594 56.048 -0.146 0.000 1.327 446 H CB -0.397 29.449 29.762 0.139 0.000 1.383 446 H HN 0.466 nan 8.280 nan 0.000 0.508 447 H N 0.341 119.354 119.070 -0.095 0.000 2.321 447 H HA -0.085 4.471 4.556 -0.000 0.000 0.300 447 H C 2.189 177.370 175.328 -0.245 0.000 1.087 447 H CA 1.360 57.306 56.048 -0.168 0.000 1.319 447 H CB -0.056 29.655 29.762 -0.085 0.000 1.379 447 H HN 0.379 nan 8.280 nan 0.000 0.501 448 A N 1.316 124.073 122.820 -0.105 0.000 1.948 448 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 448 A C 2.370 179.848 177.584 -0.176 0.000 1.177 448 A CA 1.853 53.821 52.037 -0.116 0.000 0.636 448 A CB -0.362 18.602 19.000 -0.060 0.000 0.815 448 A HN 0.511 nan 8.150 nan 0.000 0.449 449 E N -0.241 119.813 120.200 -0.243 0.000 2.046 449 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 449 E C 2.142 178.509 176.600 -0.388 0.000 0.982 449 E CA 1.566 57.804 56.400 -0.270 0.000 0.800 449 E CB -0.420 29.105 29.700 -0.292 0.000 0.756 449 E HN 0.919 nan 8.360 nan 0.000 0.449 450 M N -0.313 118.893 119.600 -0.658 0.000 2.629 450 M HA -0.010 4.470 4.480 -0.000 0.000 0.257 450 M C 1.943 177.811 176.300 -0.720 0.000 1.071 450 M CA 1.178 55.998 55.300 -0.799 0.000 1.077 450 M CB -0.222 31.796 32.600 -0.969 0.000 1.423 450 M HN -0.041 nan 8.290 nan 0.000 0.508 451 L N -0.006 121.034 121.223 -0.305 0.000 2.209 451 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 451 L C 2.663 179.685 176.870 0.254 0.000 1.094 451 L CA 0.613 55.568 54.840 0.192 0.000 0.790 451 L CB -0.271 41.782 42.059 -0.010 0.000 0.932 451 L HN 0.422 nan 8.230 nan 0.000 0.447 452 M N -0.898 118.736 119.600 0.057 0.000 2.067 452 M HA -0.206 4.274 4.480 -0.000 0.000 0.260 452 M C 2.578 178.938 176.300 0.101 0.000 1.069 452 M CA 1.635 56.988 55.300 0.088 0.000 1.117 452 M CB -1.115 31.499 32.600 0.023 0.000 1.334 452 M HN 0.193 nan 8.290 nan 0.000 0.407 453 S N -0.072 115.627 115.700 -0.002 0.000 2.374 453 S HA -0.189 4.281 4.470 -0.000 0.000 0.227 453 S C 1.764 176.451 174.600 0.144 0.000 1.037 453 S CA 1.296 59.493 58.200 -0.005 0.000 1.024 453 S CB -0.243 62.867 63.200 -0.151 0.000 0.861 453 S HN 0.478 nan 8.310 nan 0.000 0.456 454 W N 1.493 122.896 121.300 0.171 0.000 2.354 454 W HA -0.050 4.610 4.660 -0.000 0.000 0.315 454 W C 3.261 179.901 176.519 0.201 0.000 1.206 454 W CA 1.382 58.878 57.345 0.251 0.000 1.290 454 W CB -1.511 28.184 29.460 0.393 0.000 1.152 454 W HN 0.515 nan 8.180 nan 0.000 0.489 455 R N 0.798 121.581 120.500 0.471 0.000 2.091 455 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 455 R C 2.119 178.515 176.300 0.159 0.000 1.136 455 R CA 2.617 58.895 56.100 0.297 0.000 0.959 455 R CB -1.948 28.532 30.300 0.300 0.000 0.856 455 R HN 0.294 nan 8.270 nan 0.000 0.437 456 V N -1.341 118.657 119.914 0.140 0.000 2.759 456 V HA -0.049 4.071 4.120 -0.000 0.000 0.256 456 V C 1.112 177.227 176.094 0.036 0.000 1.080 456 V CA 1.723 64.068 62.300 0.074 0.000 1.101 456 V CB -0.531 31.329 31.823 0.061 0.000 0.698 456 V HN 0.633 nan 8.190 nan 0.000 0.477 457 N N 1.291 120.018 118.700 0.046 0.000 2.346 457 N HA 0.045 4.785 4.740 -0.000 0.000 0.225 457 N C 0.219 175.586 175.510 -0.237 0.000 1.144 457 N CA 0.784 53.794 53.050 -0.068 0.000 0.837 457 N CB -0.203 38.273 38.487 -0.018 0.000 1.069 457 N HN 0.669 nan 8.380 nan 0.000 0.487 458 D N 0.952 121.266 120.400 -0.144 0.000 2.689 458 D HA -0.222 4.418 4.640 -0.000 0.000 0.237 458 D C -0.944 175.168 176.300 -0.313 0.000 1.148 458 D CA 1.059 54.948 54.000 -0.184 0.000 0.656 458 D CB -1.926 38.761 40.800 -0.188 0.000 1.050 458 D HN 0.504 nan 8.370 nan 0.000 0.426 459 H N 0.563 119.500 119.070 -0.222 0.000 2.551 459 H HA 0.491 5.047 4.556 -0.000 0.000 0.321 459 H C 0.190 175.155 175.328 -0.605 0.000 1.028 459 H CA -0.807 54.948 56.048 -0.488 0.000 1.215 459 H CB 0.902 30.294 29.762 -0.617 0.000 1.414 459 H HN -0.016 nan 8.280 nan 0.000 0.480 460 K N 2.797 122.942 120.400 -0.425 0.000 2.185 460 K HA 0.474 4.794 4.320 -0.000 0.000 0.240 460 K C -1.117 175.119 176.600 -0.607 0.000 0.983 460 K CA -0.642 55.381 56.287 -0.439 0.000 0.873 460 K CB 1.589 34.004 32.500 -0.142 0.000 1.118 460 K HN 0.236 nan 8.250 nan 0.000 0.441 461 F N -0.509 119.518 119.950 0.128 0.000 2.598 461 F HA 0.327 4.854 4.527 -0.000 0.000 0.327 461 F C 0.757 176.581 175.800 0.040 0.000 1.057 461 F CA -1.081 56.977 58.000 0.098 0.000 0.957 461 F CB 1.249 40.328 39.000 0.132 0.000 1.278 461 F HN 0.533 nan 8.300 nan 0.000 0.484 462 T N -1.616 113.047 114.554 0.180 0.000 2.795 462 T HA 0.136 4.486 4.350 -0.000 0.000 0.314 462 T C -2.073 172.659 174.700 0.054 0.000 1.069 462 T CA -1.102 61.041 62.100 0.071 0.000 1.071 462 T CB 0.752 69.629 68.868 0.016 0.000 0.988 462 T HN 0.318 nan 8.240 nan 0.000 0.543 463 P HA -0.062 nan 4.420 nan 0.000 0.216 463 P C 1.641 178.930 177.300 -0.019 0.000 1.150 463 P CA 0.245 63.353 63.100 0.014 0.000 0.837 463 P CB -0.051 31.652 31.700 0.004 0.000 0.786 464 L N -0.866 120.326 121.223 -0.051 0.000 2.027 464 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 464 L C 2.167 178.925 176.870 -0.186 0.000 1.074 464 L CA 1.786 56.566 54.840 -0.100 0.000 0.745 464 L CB -1.510 40.487 42.059 -0.105 0.000 0.898 464 L HN -0.106 nan 8.230 nan 0.000 0.433 465 L N -0.801 120.278 121.223 -0.241 0.000 2.141 465 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 465 L C 2.477 179.163 176.870 -0.307 0.000 1.094 465 L CA 1.071 55.609 54.840 -0.504 0.000 0.763 465 L CB -0.421 41.311 42.059 -0.546 0.000 0.908 465 L HN 0.354 nan 8.230 nan 0.000 0.437 466 E N -0.076 120.096 120.200 -0.046 0.000 2.085 466 E HA -0.295 4.055 4.350 -0.000 0.000 0.194 466 E C 2.012 178.632 176.600 0.035 0.000 0.994 466 E CA 1.460 57.909 56.400 0.082 0.000 0.801 466 E CB 0.007 29.788 29.700 0.135 0.000 0.743 466 E HN 0.439 nan 8.360 nan 0.000 0.453 467 E N 0.812 120.996 120.200 -0.026 0.000 2.017 467 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 467 E C 2.146 178.730 176.600 -0.028 0.000 0.997 467 E CA 0.988 57.377 56.400 -0.018 0.000 0.804 467 E CB -0.115 29.564 29.700 -0.035 0.000 0.757 467 E HN 0.204 nan 8.360 nan 0.000 0.448 468 I N -0.102 120.385 120.570 -0.138 0.000 2.286 468 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 468 I C 1.045 177.172 176.117 0.016 0.000 1.115 468 I CA 0.894 62.107 61.300 -0.146 0.000 1.392 468 I CB 0.033 37.822 38.000 -0.352 0.000 1.065 468 I HN 0.353 nan 8.210 nan 0.000 0.418 469 W N 1.398 122.710 121.300 0.020 0.000 3.388 469 W HA 0.206 4.866 4.660 -0.000 0.000 0.324 469 W C -0.104 176.443 176.519 0.046 0.000 1.250 469 W CA -0.361 57.001 57.345 0.028 0.000 1.809 469 W CB -1.253 28.208 29.460 0.001 0.000 1.083 469 W HN 0.070 nan 8.180 nan 0.000 0.685 470 D N -0.581 119.952 120.400 0.222 0.000 5.148 470 D HA -0.179 4.461 4.640 -0.000 0.000 0.234 470 D C 0.462 176.860 176.300 0.163 0.000 1.348 470 D CA 0.933 55.031 54.000 0.163 0.000 1.228 470 D CB -0.521 40.375 40.800 0.160 0.000 0.664 470 D HN 0.019 nan 8.370 nan 0.000 0.328 471 V N 0.103 120.095 119.914 0.130 0.000 4.935 471 V HA -0.120 4.000 4.120 -0.000 0.000 0.273 471 V C 0.817 177.025 176.094 0.191 0.000 0.517 471 V CA 3.076 65.457 62.300 0.134 0.000 0.745 471 V CB -2.646 29.245 31.823 0.113 0.000 0.647 471 V HN 1.878 nan 8.190 nan 0.000 1.220 472 Q N 0.000 119.937 119.800 0.229 0.000 2.315 472 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 472 Q CA 0.000 56.016 55.803 0.356 0.000 1.022 472 Q CB 0.000 29.005 28.738 0.444 0.000 1.108 472 Q HN 0.000 nan 8.270 nan 0.000 0.481