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 2p4y_1_B DATA FIRST_RESID 209 DATA SEQUENCE ADLRALAKHL YDSYIKSFPL TKAKARAILX XXXXXXSPFV IYDMNSXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXA IRIFQGCQFR SVEAVQEITE YAKSIPGFVN DATA SEQUENCE LDLNDQVTLL KYGVHEIIYT MLASLMNKDG VLISEGQGFM TREFLKSLRK DATA SEQUENCE PFGDFMEPKF EFAVKFNALE LDDSDLAIFI AVIILSGDRP GLLNVKPIED DATA SEQUENCE IQDNLLQALE LQLKLNHPES SQLFAKLLQK MTDLRQIVTE HVQLLXXXXX DATA SEQUENCE XXXXXXXHPL LQEIYKDLY 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 0.000 177.590 177.584 0.011 0.000 1.274 209 A CA 0.000 52.041 52.037 0.007 0.000 0.836 209 A CB 0.000 19.002 19.000 0.003 0.000 0.831 210 D N 0.050 120.456 120.400 0.009 0.000 2.178 210 D HA -0.074 4.567 4.640 0.002 0.000 0.201 210 D C 1.651 177.963 176.300 0.020 0.000 0.980 210 D CA 1.683 55.690 54.000 0.011 0.000 0.842 210 D CB -0.134 40.670 40.800 0.008 0.000 0.948 210 D HN 0.427 nan 8.370 nan 0.000 0.472 211 L N 0.040 121.274 121.223 0.019 0.000 2.240 211 L HA -0.001 4.341 4.340 0.002 0.000 0.211 211 L C 2.204 179.094 176.870 0.033 0.000 1.106 211 L CA 0.585 55.439 54.840 0.025 0.000 0.793 211 L CB -0.127 41.939 42.059 0.010 0.000 0.927 211 L HN -0.048 nan 8.230 nan 0.000 0.446 212 R N 0.333 120.850 120.500 0.029 0.000 2.119 212 R HA 0.073 4.414 4.340 0.002 0.000 0.222 212 R C 2.301 178.636 176.300 0.059 0.000 1.088 212 R CA 1.158 57.280 56.100 0.037 0.000 0.984 212 R CB -0.886 29.429 30.300 0.025 0.000 0.884 212 R HN 0.269 nan 8.270 nan 0.000 0.447 213 A N 1.430 124.281 122.820 0.052 0.000 1.877 213 A HA -0.143 4.179 4.320 0.002 0.000 0.216 213 A C 2.152 179.796 177.584 0.100 0.000 1.186 213 A CA 1.217 53.293 52.037 0.066 0.000 0.620 213 A CB -0.613 18.408 19.000 0.035 0.000 0.822 213 A HN 0.207 nan 8.150 nan 0.000 0.443 214 L N -0.233 121.038 121.223 0.081 0.000 2.079 214 L HA -0.108 4.234 4.340 0.002 0.000 0.210 214 L C 2.594 179.560 176.870 0.159 0.000 1.081 214 L CA 2.276 57.181 54.840 0.110 0.000 0.752 214 L CB -0.708 41.397 42.059 0.077 0.000 0.896 214 L HN 0.350 nan 8.230 nan 0.000 0.433 215 A N -1.090 121.805 122.820 0.125 0.000 1.929 215 A HA -0.155 4.167 4.320 0.002 0.000 0.216 215 A C 2.309 179.993 177.584 0.166 0.000 1.176 215 A CA 1.508 53.621 52.037 0.126 0.000 0.628 215 A CB -0.466 18.578 19.000 0.074 0.000 0.816 215 A HN 0.375 nan 8.150 nan 0.000 0.444 216 K N -0.278 120.223 120.400 0.167 0.000 2.062 216 K HA -0.149 4.172 4.320 0.002 0.000 0.205 216 K C 1.829 178.564 176.600 0.225 0.000 1.051 216 K CA 1.905 58.313 56.287 0.202 0.000 0.941 216 K CB -0.628 31.964 32.500 0.153 0.000 0.719 216 K HN 0.638 nan 8.250 nan 0.000 0.440 217 H N -0.008 119.132 119.070 0.117 0.000 2.353 217 H HA -0.002 4.555 4.556 0.002 0.000 0.300 217 H C 1.655 177.072 175.328 0.148 0.000 1.090 217 H CA 2.226 58.335 56.048 0.101 0.000 1.327 217 H CB -0.096 29.705 29.762 0.064 0.000 1.383 217 H HN 0.145 nan 8.280 nan 0.000 0.508 218 L N -0.919 120.417 121.223 0.190 0.000 2.056 218 L HA -0.177 4.164 4.340 0.002 0.000 0.207 218 L C 2.242 179.323 176.870 0.351 0.000 1.078 218 L CA 1.262 56.240 54.840 0.230 0.000 0.749 218 L CB -0.645 41.587 42.059 0.289 0.000 0.901 218 L HN 0.338 nan 8.230 nan 0.000 0.433 219 Y N 1.571 121.946 120.300 0.125 0.000 2.128 219 Y HA -0.287 4.264 4.550 0.003 0.000 0.284 219 Y C 2.275 178.258 175.900 0.139 0.000 1.154 219 Y CA 1.548 59.697 58.100 0.082 0.000 1.149 219 Y CB -0.473 38.003 38.460 0.026 0.000 0.976 219 Y HN 0.235 nan 8.280 nan 0.000 0.505 220 D N -1.077 119.337 120.400 0.024 0.000 2.117 220 D HA -0.175 4.466 4.640 0.002 0.000 0.197 220 D C 2.481 178.754 176.300 -0.046 0.000 0.987 220 D CA 1.673 55.612 54.000 -0.101 0.000 0.829 220 D CB -0.563 40.202 40.800 -0.058 0.000 0.961 220 D HN 0.346 nan 8.370 nan 0.000 0.460 221 S N -1.063 114.628 115.700 -0.015 0.000 2.402 221 S HA -0.178 4.294 4.470 0.002 0.000 0.229 221 S C 1.989 176.741 174.600 0.254 0.000 1.021 221 S CA 0.534 58.759 58.200 0.043 0.000 0.974 221 S CB -0.343 62.811 63.200 -0.077 0.000 0.800 221 S HN 0.385 nan 8.310 nan 0.000 0.484 222 Y N 1.521 121.959 120.300 0.231 0.000 2.163 222 Y HA -0.037 4.514 4.550 0.002 0.000 0.288 222 Y C 1.977 177.942 175.900 0.108 0.000 1.136 222 Y CA 1.632 59.831 58.100 0.165 0.000 1.147 222 Y CB -0.216 38.363 38.460 0.198 0.000 0.987 222 Y HN 0.216 nan 8.280 nan 0.000 0.509 223 I N 1.190 121.929 120.570 0.282 0.000 2.264 223 I HA -0.303 3.868 4.170 0.002 0.000 0.248 223 I C 2.277 178.383 176.117 -0.019 0.000 1.111 223 I CA 1.834 63.189 61.300 0.092 0.000 1.382 223 I CB -1.091 36.852 38.000 -0.094 0.000 1.060 223 I HN 0.329 nan 8.210 nan 0.000 0.418 224 K N 0.174 120.543 120.400 -0.052 0.000 2.243 224 K HA 0.002 4.324 4.320 0.002 0.000 0.201 224 K C 2.081 178.575 176.600 -0.178 0.000 1.051 224 K CA 0.798 57.030 56.287 -0.092 0.000 0.970 224 K CB 0.255 32.710 32.500 -0.075 0.000 0.755 224 K HN 0.047 nan 8.250 nan 0.000 0.465 225 S N -0.289 115.221 115.700 -0.316 0.000 2.470 225 S HA 0.175 4.647 4.470 0.002 0.000 0.222 225 S C -0.225 173.879 174.600 -0.827 0.000 1.024 225 S CA 0.130 57.948 58.200 -0.637 0.000 0.931 225 S CB 0.169 62.813 63.200 -0.926 0.000 0.791 225 S HN 0.158 nan 8.310 nan 0.000 0.513 226 F N 1.305 121.101 119.950 -0.257 0.000 2.434 226 F HA 0.386 4.914 4.527 0.002 0.000 0.355 226 F C -1.982 173.705 175.800 -0.189 0.000 1.115 226 F CA -2.208 55.613 58.000 -0.298 0.000 1.010 226 F CB 1.432 40.081 39.000 -0.585 0.000 1.234 226 F HN -0.064 nan 8.300 nan 0.000 0.439 227 P HA -0.179 nan 4.420 nan 0.000 0.215 227 P C 0.112 177.438 177.300 0.043 0.000 1.157 227 P CA 1.010 64.122 63.100 0.019 0.000 0.868 227 P CB 0.362 32.071 31.700 0.015 0.000 0.788 228 L N 0.788 122.042 121.223 0.052 0.000 2.287 228 L HA 0.290 4.632 4.340 0.002 0.000 0.280 228 L C 0.249 177.158 176.870 0.065 0.000 1.055 228 L CA -0.577 54.299 54.840 0.059 0.000 0.863 228 L CB -0.378 41.716 42.059 0.057 0.000 1.245 228 L HN -0.058 nan 8.230 nan 0.000 0.432 229 T N 0.145 114.759 114.554 0.101 0.000 2.849 229 T HA 0.199 4.551 4.350 0.002 0.000 0.284 229 T C 1.155 175.950 174.700 0.158 0.000 1.004 229 T CA -0.171 62.029 62.100 0.167 0.000 1.021 229 T CB 0.949 69.965 68.868 0.246 0.000 1.013 229 T HN 0.640 nan 8.240 nan 0.000 0.527 230 K N 0.710 121.230 120.400 0.199 0.000 2.063 230 K HA -0.130 4.191 4.320 0.002 0.000 0.208 230 K C 2.434 179.112 176.600 0.129 0.000 1.048 230 K CA 1.453 57.832 56.287 0.153 0.000 0.928 230 K CB -0.934 31.660 32.500 0.157 0.000 0.713 230 K HN 0.734 nan 8.250 nan 0.000 0.442 231 A N 1.357 124.261 122.820 0.141 0.000 1.908 231 A HA -0.213 4.109 4.320 0.002 0.000 0.218 231 A C 1.937 179.580 177.584 0.098 0.000 1.181 231 A CA 1.910 54.015 52.037 0.113 0.000 0.627 231 A CB -0.418 18.658 19.000 0.127 0.000 0.818 231 A HN 0.358 nan 8.150 nan 0.000 0.445 232 K N -0.603 119.860 120.400 0.105 0.000 2.062 232 K HA 0.027 4.348 4.320 0.002 0.000 0.205 232 K C 2.368 179.021 176.600 0.088 0.000 1.051 232 K CA 0.932 57.272 56.287 0.089 0.000 0.941 232 K CB -0.293 32.258 32.500 0.086 0.000 0.719 232 K HN 0.439 nan 8.250 nan 0.000 0.440 233 A N 1.790 124.669 122.820 0.098 0.000 1.877 233 A HA -0.160 4.161 4.320 0.002 0.000 0.216 233 A C 2.101 179.747 177.584 0.103 0.000 1.186 233 A CA 1.248 53.349 52.037 0.105 0.000 0.620 233 A CB -0.303 18.762 19.000 0.108 0.000 0.822 233 A HN 0.095 nan 8.150 nan 0.000 0.443 234 R N -0.374 120.182 120.500 0.093 0.000 2.096 234 R HA -0.066 4.275 4.340 0.002 0.000 0.235 234 R C 2.461 178.800 176.300 0.065 0.000 1.127 234 R CA 1.368 57.516 56.100 0.080 0.000 0.968 234 R CB -1.278 29.064 30.300 0.071 0.000 0.861 234 R HN 0.536 nan 8.270 nan 0.000 0.440 235 A N 1.415 124.272 122.820 0.062 0.000 1.884 235 A HA -0.206 4.116 4.320 0.002 0.000 0.219 235 A C 2.313 179.924 177.584 0.044 0.000 1.197 235 A CA 1.695 53.761 52.037 0.049 0.000 0.637 235 A CB -0.659 18.371 19.000 0.051 0.000 0.827 235 A HN 0.221 nan 8.150 nan 0.000 0.450 236 I N -0.342 120.262 120.570 0.058 0.000 2.072 236 I HA -0.164 4.007 4.170 0.002 0.000 0.235 236 I C 1.370 177.509 176.117 0.037 0.000 1.058 236 I CA 0.407 61.740 61.300 0.054 0.000 1.320 236 I CB -0.736 37.315 38.000 0.086 0.000 1.047 236 I HN 0.271 nan 8.210 nan 0.000 0.397 246 P HA 0.411 nan 4.420 nan 0.000 0.278 246 P C -0.817 176.601 177.300 0.195 0.000 1.238 246 P CA -0.432 62.768 63.100 0.166 0.000 0.794 246 P CB 0.290 32.116 31.700 0.210 0.000 0.955 247 F N 2.392 122.402 119.950 0.100 0.000 2.541 247 F HA 0.091 4.619 4.527 0.002 0.000 0.378 247 F C 0.033 175.925 175.800 0.154 0.000 1.068 247 F CA 0.020 58.080 58.000 0.100 0.000 1.199 247 F CB 0.382 39.427 39.000 0.076 0.000 1.091 247 F HN 0.001 nan 8.300 nan 0.000 0.555 248 V N 8.485 128.268 119.914 -0.218 0.000 2.432 248 V HA 0.194 4.316 4.120 0.002 0.000 0.275 248 V C 0.288 176.362 176.094 -0.033 0.000 1.043 248 V CA -0.522 61.792 62.300 0.024 0.000 0.925 248 V CB 1.122 32.977 31.823 0.054 0.000 0.985 248 V HN 0.502 nan 8.190 nan 0.000 0.466 249 I N 6.562 127.194 120.570 0.104 0.000 2.347 249 I HA 0.239 4.410 4.170 0.002 0.000 0.283 249 I C 0.451 176.502 176.117 -0.110 0.000 1.058 249 I CA -0.235 61.016 61.300 -0.082 0.000 1.202 249 I CB 0.398 38.390 38.000 -0.013 0.000 1.386 249 I HN 0.816 nan 8.210 nan 0.000 0.475 250 Y N 3.015 123.193 120.300 -0.202 0.000 2.442 250 Y HA 0.396 4.947 4.550 0.002 0.000 0.250 250 Y C 0.180 175.924 175.900 -0.259 0.000 1.113 250 Y CA -0.630 57.390 58.100 -0.134 0.000 1.273 250 Y CB 0.133 38.556 38.460 -0.062 0.000 1.138 250 Y HN 0.496 nan 8.280 nan 0.000 0.522 251 D N -1.678 118.206 120.400 -0.860 0.000 2.851 251 D HA 0.079 4.720 4.640 0.002 0.000 0.339 251 D C 0.470 176.297 176.300 -0.788 0.000 1.347 251 D CA -0.614 52.961 54.000 -0.708 0.000 0.888 251 D CB 0.447 41.094 40.800 -0.253 0.000 1.431 251 D HN -0.038 nan 8.370 nan 0.000 0.509 252 M N 0.429 119.823 119.600 -0.342 0.000 2.159 252 M HA 0.029 4.510 4.480 0.002 0.000 0.263 252 M C 1.304 177.490 176.300 -0.189 0.000 1.063 252 M CA 1.536 56.736 55.300 -0.168 0.000 1.110 252 M CB -0.881 31.723 32.600 0.007 0.000 1.374 252 M HN 0.373 nan 8.290 nan 0.000 0.411 253 N N -0.279 118.296 118.700 -0.209 0.000 2.104 253 N HA -0.067 4.674 4.740 0.002 0.000 0.190 253 N C 0.631 176.021 175.510 -0.200 0.000 1.024 253 N CA 1.027 53.979 53.050 -0.163 0.000 0.853 253 N CB -0.595 37.812 38.487 -0.134 0.000 1.008 253 N HN 0.329 nan 8.380 nan 0.000 0.424 279 I N 1.359 121.600 120.570 -0.549 0.000 2.676 279 I HA -0.142 4.029 4.170 0.002 0.000 0.259 279 I C 2.353 178.306 176.117 -0.273 0.000 1.194 279 I CA 0.560 61.550 61.300 -0.518 0.000 1.473 279 I CB -0.104 37.737 38.000 -0.265 0.000 1.096 279 I HN 0.656 nan 8.210 nan 0.000 0.443 280 R N 0.707 121.090 120.500 -0.195 0.000 2.075 280 R HA -0.003 4.339 4.340 0.002 0.000 0.232 280 R C 2.172 178.396 176.300 -0.127 0.000 1.126 280 R CA 1.322 57.355 56.100 -0.112 0.000 0.963 280 R CB -0.795 29.476 30.300 -0.047 0.000 0.858 280 R HN 0.372 nan 8.270 nan 0.000 0.435 281 I N 0.177 120.664 120.570 -0.138 0.000 2.252 281 I HA -0.260 3.912 4.170 0.002 0.000 0.245 281 I C 2.268 178.298 176.117 -0.145 0.000 1.102 281 I CA 1.142 62.386 61.300 -0.092 0.000 1.385 281 I CB -0.317 37.646 38.000 -0.061 0.000 1.064 281 I HN -0.013 nan 8.210 nan 0.000 0.414 282 F N 1.799 121.471 119.950 -0.462 0.000 2.102 282 F HA -0.250 4.279 4.527 0.002 0.000 0.298 282 F C 2.595 178.137 175.800 -0.431 0.000 1.105 282 F CA 1.740 59.378 58.000 -0.603 0.000 1.239 282 F CB -0.403 38.147 39.000 -0.751 0.000 0.991 282 F HN 0.018 nan 8.300 nan 0.000 0.474 283 Q N -0.078 119.455 119.800 -0.446 0.000 2.119 283 Q HA -0.088 4.253 4.340 0.002 0.000 0.201 283 Q C 2.508 177.868 176.000 -1.067 0.000 0.972 283 Q CA 1.192 56.543 55.803 -0.753 0.000 0.847 283 Q CB -0.742 27.696 28.738 -0.499 0.000 0.903 283 Q HN 0.615 nan 8.270 nan 0.000 0.433 284 G N 0.255 108.733 108.800 -0.537 0.000 2.422 284 G HA2 -0.265 3.697 3.960 0.002 0.000 0.218 284 G HA3 -0.265 3.697 3.960 0.002 0.000 0.218 284 G C 1.452 176.215 174.900 -0.228 0.000 1.146 284 G CA 0.912 45.856 45.100 -0.261 0.000 0.769 284 G HN 0.369 nan 8.290 nan 0.000 0.547 285 C N 0.192 119.362 119.300 -0.216 0.000 2.425 285 C HA -0.041 4.421 4.460 0.002 0.000 0.277 285 C C 2.974 177.879 174.990 -0.142 0.000 1.280 285 C CA 1.046 60.019 59.018 -0.074 0.000 1.744 285 C CB -0.864 26.964 27.740 0.146 0.000 1.989 285 C HN 0.542 nan 8.230 nan 0.000 0.491 286 Q N -0.488 119.076 119.800 -0.393 0.000 2.167 286 Q HA -0.099 4.242 4.340 0.002 0.000 0.202 286 Q C 1.884 177.808 176.000 -0.127 0.000 0.970 286 Q CA 1.465 57.086 55.803 -0.303 0.000 0.855 286 Q CB -0.245 28.191 28.738 -0.504 0.000 0.911 286 Q HN 0.748 nan 8.270 nan 0.000 0.438 287 F N -0.107 119.693 119.950 -0.250 0.000 2.186 287 F HA -0.122 4.407 4.527 0.003 0.000 0.299 287 F C 2.487 178.270 175.800 -0.028 0.000 1.090 287 F CA 0.212 57.999 58.000 -0.356 0.000 1.307 287 F CB 0.100 38.790 39.000 -0.517 0.000 1.019 287 F HN -0.025 nan 8.300 nan 0.000 0.489 288 R N 0.700 121.284 120.500 0.139 0.000 2.115 288 R HA -0.069 4.272 4.340 0.002 0.000 0.230 288 R C 2.128 178.491 176.300 0.104 0.000 1.111 288 R CA 1.232 57.397 56.100 0.109 0.000 0.976 288 R CB -0.761 29.578 30.300 0.066 0.000 0.870 288 R HN -0.005 nan 8.270 nan 0.000 0.445 289 S N -0.783 114.979 115.700 0.103 0.000 2.383 289 S HA -0.073 4.399 4.470 0.002 0.000 0.227 289 S C 1.831 176.502 174.600 0.118 0.000 1.026 289 S CA 1.258 59.514 58.200 0.093 0.000 0.981 289 S CB -0.135 63.133 63.200 0.113 0.000 0.818 289 S HN 0.114 nan 8.310 nan 0.000 0.472 290 V N 2.080 122.121 119.914 0.212 0.000 2.427 290 V HA -0.128 3.993 4.120 0.002 0.000 0.248 290 V C 2.431 178.602 176.094 0.128 0.000 1.051 290 V CA 1.381 63.799 62.300 0.196 0.000 1.048 290 V CB -0.564 31.466 31.823 0.345 0.000 0.666 290 V HN 0.448 nan 8.190 nan 0.000 0.456 291 E N 0.430 120.722 120.200 0.154 0.000 2.086 291 E HA -0.294 4.057 4.350 0.002 0.000 0.200 291 E C 2.325 178.959 176.600 0.057 0.000 1.012 291 E CA 1.837 58.292 56.400 0.092 0.000 0.812 291 E CB -0.299 29.456 29.700 0.092 0.000 0.743 291 E HN 0.604 nan 8.360 nan 0.000 0.453 292 A N 0.868 123.721 122.820 0.056 0.000 1.929 292 A HA -0.082 4.240 4.320 0.002 0.000 0.216 292 A C 2.564 180.166 177.584 0.030 0.000 1.176 292 A CA 0.937 53.004 52.037 0.049 0.000 0.628 292 A CB -0.561 18.448 19.000 0.015 0.000 0.816 292 A HN 0.111 nan 8.150 nan 0.000 0.444 293 V N 0.404 120.313 119.914 -0.007 0.000 2.324 293 V HA -0.328 3.794 4.120 0.002 0.000 0.250 293 V C 2.775 178.853 176.094 -0.026 0.000 1.060 293 V CA 2.239 64.511 62.300 -0.047 0.000 1.042 293 V CB -0.784 30.996 31.823 -0.071 0.000 0.650 293 V HN 0.548 nan 8.190 nan 0.000 0.450 294 Q N -0.116 119.675 119.800 -0.014 0.000 2.084 294 Q HA -0.193 4.149 4.340 0.002 0.000 0.202 294 Q C 2.214 178.191 176.000 -0.038 0.000 0.978 294 Q CA 1.688 57.476 55.803 -0.026 0.000 0.844 294 Q CB -0.426 28.298 28.738 -0.023 0.000 0.898 294 Q HN 0.742 nan 8.270 nan 0.000 0.426 295 E N 0.193 120.376 120.200 -0.027 0.000 2.077 295 E HA -0.109 4.242 4.350 0.002 0.000 0.193 295 E C 2.138 178.687 176.600 -0.084 0.000 0.989 295 E CA 0.739 57.074 56.400 -0.108 0.000 0.800 295 E CB -0.123 29.550 29.700 -0.045 0.000 0.746 295 E HN 0.320 nan 8.360 nan 0.000 0.452 296 I N 1.483 122.121 120.570 0.113 0.000 2.252 296 I HA -0.238 3.933 4.170 0.002 0.000 0.245 296 I C 2.827 178.992 176.117 0.079 0.000 1.102 296 I CA 1.516 62.937 61.300 0.202 0.000 1.385 296 I CB -0.628 37.437 38.000 0.108 0.000 1.064 296 I HN 0.226 nan 8.210 nan 0.000 0.414 297 T N -1.540 113.012 114.554 -0.003 0.000 2.746 297 T HA -0.266 4.086 4.350 0.002 0.000 0.267 297 T C 1.738 176.408 174.700 -0.051 0.000 1.039 297 T CA 1.513 63.591 62.100 -0.037 0.000 1.142 297 T CB -0.528 68.324 68.868 -0.028 0.000 0.866 297 T HN 0.431 nan 8.240 nan 0.000 0.444 298 E N -0.135 120.033 120.200 -0.054 0.000 2.085 298 E HA -0.217 4.135 4.350 0.002 0.000 0.194 298 E C 2.030 178.586 176.600 -0.075 0.000 0.994 298 E CA 1.151 57.508 56.400 -0.072 0.000 0.801 298 E CB -0.315 29.322 29.700 -0.106 0.000 0.743 298 E HN 0.693 nan 8.360 nan 0.000 0.453 299 Y N 0.711 120.890 120.300 -0.201 0.000 2.224 299 Y HA -0.143 4.408 4.550 0.002 0.000 0.289 299 Y C 2.041 177.854 175.900 -0.143 0.000 1.146 299 Y CA 1.480 59.482 58.100 -0.163 0.000 1.182 299 Y CB -0.540 37.871 38.460 -0.082 0.000 0.983 299 Y HN 0.125 nan 8.280 nan 0.000 0.524 300 A N 0.693 123.340 122.820 -0.289 0.000 1.902 300 A HA -0.178 4.144 4.320 0.002 0.000 0.217 300 A C 2.142 179.390 177.584 -0.560 0.000 1.181 300 A CA 1.783 53.428 52.037 -0.653 0.000 0.623 300 A CB -0.461 18.005 19.000 -0.890 0.000 0.818 300 A HN 0.356 nan 8.150 nan 0.000 0.443 301 K N 0.846 121.108 120.400 -0.229 0.000 2.281 301 K HA -0.104 4.217 4.320 0.002 0.000 0.203 301 K C 2.017 178.607 176.600 -0.017 0.000 1.046 301 K CA 1.507 57.795 56.287 0.001 0.000 0.938 301 K CB -0.710 31.803 32.500 0.022 0.000 0.737 301 K HN 0.680 nan 8.250 nan 0.000 0.458 302 S N 0.241 115.863 115.700 -0.131 0.000 2.528 302 S HA 0.085 4.557 4.470 0.002 0.000 0.219 302 S C 0.956 175.564 174.600 0.015 0.000 0.985 302 S CA -0.377 57.795 58.200 -0.046 0.000 0.914 302 S CB -0.367 62.737 63.200 -0.159 0.000 0.776 302 S HN 0.133 nan 8.310 nan 0.000 0.526 303 I N 3.493 123.980 120.570 -0.140 0.000 2.505 303 I HA 0.207 4.379 4.170 0.002 0.000 0.287 303 I C -2.428 173.729 176.117 0.067 0.000 1.104 303 I CA -2.159 59.106 61.300 -0.058 0.000 1.387 303 I CB 0.300 38.215 38.000 -0.141 0.000 1.404 303 I HN 0.014 nan 8.210 nan 0.000 0.528 304 P HA 0.009 nan 4.420 nan 0.000 0.260 304 P C 0.871 178.208 177.300 0.061 0.000 1.185 304 P CA 0.773 63.888 63.100 0.025 0.000 0.763 304 P CB 0.562 32.246 31.700 -0.028 0.000 0.776 305 G N 2.885 111.722 108.800 0.062 0.000 2.254 305 G HA2 -0.366 3.596 3.960 0.002 0.000 0.225 305 G HA3 -0.366 3.596 3.960 0.002 0.000 0.225 305 G C 0.832 175.779 174.900 0.079 0.000 1.003 305 G CA 0.142 45.276 45.100 0.056 0.000 0.622 305 G HN 0.491 nan 8.290 nan 0.000 0.507 306 F N 1.869 121.810 119.950 -0.015 0.000 2.146 306 F HA 0.126 4.654 4.527 0.002 0.000 0.298 306 F C 2.489 178.279 175.800 -0.016 0.000 1.096 306 F CA 2.378 60.368 58.000 -0.016 0.000 1.275 306 F CB -0.075 38.910 39.000 -0.026 0.000 1.008 306 F HN 0.081 nan 8.300 nan 0.000 0.480 307 V N 0.598 120.577 119.914 0.107 0.000 3.078 307 V HA -0.251 3.870 4.120 0.002 0.000 0.265 307 V C 1.381 177.427 176.094 -0.080 0.000 1.122 307 V CA 1.953 64.258 62.300 0.008 0.000 1.141 307 V CB -1.145 30.723 31.823 0.075 0.000 0.735 307 V HN 0.410 nan 8.190 nan 0.000 0.498 308 N N -0.620 118.033 118.700 -0.079 0.000 2.415 308 N HA 0.146 4.887 4.740 0.002 0.000 0.176 308 N C 0.559 176.004 175.510 -0.109 0.000 1.042 308 N CA -0.083 52.924 53.050 -0.072 0.000 0.902 308 N CB 0.096 38.560 38.487 -0.039 0.000 0.986 308 N HN 0.352 nan 8.380 nan 0.000 0.447 309 L N 1.130 122.243 121.223 -0.183 0.000 2.483 309 L HA -0.020 4.322 4.340 0.002 0.000 0.277 309 L C 0.581 177.348 176.870 -0.171 0.000 1.248 309 L CA -0.172 54.550 54.840 -0.196 0.000 0.825 309 L CB 0.085 41.956 42.059 -0.314 0.000 1.096 309 L HN 0.177 nan 8.230 nan 0.000 0.512 310 D N 0.496 120.820 120.400 -0.127 0.000 2.472 310 D HA -0.030 4.612 4.640 0.002 0.000 0.237 310 D C 0.703 176.932 176.300 -0.119 0.000 1.141 310 D CA -0.112 53.829 54.000 -0.098 0.000 0.875 310 D CB 0.970 41.729 40.800 -0.068 0.000 1.192 310 D HN 0.250 nan 8.370 nan 0.000 0.450 311 L N 4.049 125.217 121.223 -0.091 0.000 2.046 311 L HA -0.125 4.216 4.340 0.002 0.000 0.208 311 L C 1.904 178.732 176.870 -0.071 0.000 1.077 311 L CA 1.402 56.189 54.840 -0.087 0.000 0.747 311 L CB -0.866 41.159 42.059 -0.057 0.000 0.896 311 L HN 0.527 nan 8.230 nan 0.000 0.432 312 N N -0.253 118.417 118.700 -0.050 0.000 2.149 312 N HA -0.190 4.551 4.740 0.002 0.000 0.188 312 N C 1.282 176.775 175.510 -0.028 0.000 1.019 312 N CA 1.536 54.568 53.050 -0.030 0.000 0.857 312 N CB -0.208 38.268 38.487 -0.018 0.000 0.997 312 N HN 0.377 nan 8.380 nan 0.000 0.426 313 D N 0.917 121.286 120.400 -0.052 0.000 2.234 313 D HA -0.036 4.606 4.640 0.002 0.000 0.205 313 D C 1.974 178.229 176.300 -0.076 0.000 0.962 313 D CA 0.581 54.552 54.000 -0.049 0.000 0.855 313 D CB -0.038 40.721 40.800 -0.067 0.000 0.951 313 D HN 0.363 nan 8.370 nan 0.000 0.500 314 Q N -0.029 119.673 119.800 -0.163 0.000 2.079 314 Q HA -0.071 4.271 4.340 0.002 0.000 0.200 314 Q C 2.256 178.277 176.000 0.035 0.000 0.974 314 Q CA 0.775 56.458 55.803 -0.200 0.000 0.840 314 Q CB 0.083 28.614 28.738 -0.344 0.000 0.898 314 Q HN 0.149 nan 8.270 nan 0.000 0.430 315 V N 1.081 120.994 119.914 -0.001 0.000 2.287 315 V HA -0.283 3.838 4.120 0.002 0.000 0.248 315 V C 2.659 178.757 176.094 0.007 0.000 1.053 315 V CA 2.254 64.557 62.300 0.005 0.000 1.027 315 V CB -1.065 30.748 31.823 -0.017 0.000 0.646 315 V HN 0.616 nan 8.190 nan 0.000 0.447 316 T N -1.890 112.689 114.554 0.043 0.000 2.995 316 T HA -0.045 4.306 4.350 0.002 0.000 0.269 316 T C 1.823 176.637 174.700 0.189 0.000 1.091 316 T CA 1.089 63.259 62.100 0.116 0.000 1.128 316 T CB -0.272 68.719 68.868 0.206 0.000 0.891 316 T HN 0.364 nan 8.240 nan 0.000 0.492 317 L N -0.139 121.173 121.223 0.149 0.000 2.072 317 L HA 0.137 4.479 4.340 0.002 0.000 0.205 317 L C 2.730 179.680 176.870 0.133 0.000 1.079 317 L CA 0.995 55.944 54.840 0.183 0.000 0.752 317 L CB -0.397 41.807 42.059 0.242 0.000 0.906 317 L HN 0.289 nan 8.230 nan 0.000 0.436 318 L N -0.252 121.033 121.223 0.102 0.000 2.072 318 L HA -0.204 4.138 4.340 0.002 0.000 0.205 318 L C 2.668 179.458 176.870 -0.133 0.000 1.079 318 L CA 1.077 55.916 54.840 -0.000 0.000 0.752 318 L CB -0.415 41.657 42.059 0.022 0.000 0.906 318 L HN 0.234 nan 8.230 nan 0.000 0.436 319 K N 0.079 120.366 120.400 -0.189 0.000 2.044 319 K HA -0.229 4.093 4.320 0.002 0.000 0.210 319 K C 1.826 178.129 176.600 -0.496 0.000 1.049 319 K CA 1.960 57.999 56.287 -0.413 0.000 0.927 319 K CB -0.174 31.986 32.500 -0.567 0.000 0.713 319 K HN 0.260 nan 8.250 nan 0.000 0.443 320 Y N -1.226 119.047 120.300 -0.044 0.000 2.482 320 Y HA 0.188 4.740 4.550 0.003 0.000 0.270 320 Y C 2.077 177.954 175.900 -0.039 0.000 1.152 320 Y CA 0.238 58.331 58.100 -0.011 0.000 1.292 320 Y CB 0.605 39.069 38.460 0.008 0.000 1.070 320 Y HN 0.201 nan 8.280 nan 0.000 0.528 321 G N -0.235 108.572 108.800 0.012 0.000 2.510 321 G HA2 -0.108 3.853 3.960 0.002 0.000 0.212 321 G HA3 -0.108 3.853 3.960 0.002 0.000 0.212 321 G C 1.651 176.468 174.900 -0.139 0.000 1.151 321 G CA 0.817 45.895 45.100 -0.036 0.000 0.817 321 G HN 0.278 nan 8.290 nan 0.000 0.534 322 V N -1.087 118.686 119.914 -0.234 0.000 2.490 322 V HA -0.182 3.939 4.120 0.002 0.000 0.250 322 V C 2.236 178.106 176.094 -0.372 0.000 1.061 322 V CA 2.362 64.481 62.300 -0.302 0.000 1.064 322 V CB -1.258 30.348 31.823 -0.363 0.000 0.670 322 V HN 0.462 nan 8.190 nan 0.000 0.461 323 H N 0.750 119.663 119.070 -0.262 0.000 2.363 323 H HA 0.001 4.558 4.556 0.002 0.000 0.301 323 H C 2.431 177.363 175.328 -0.660 0.000 1.074 323 H CA 1.738 57.512 56.048 -0.457 0.000 1.354 323 H CB 0.012 29.596 29.762 -0.296 0.000 1.397 323 H HN 0.509 nan 8.280 nan 0.000 0.516 324 E N 0.471 120.525 120.200 -0.244 0.000 2.150 324 E HA -0.129 4.223 4.350 0.002 0.000 0.193 324 E C 1.863 178.305 176.600 -0.263 0.000 0.985 324 E CA 0.964 57.233 56.400 -0.217 0.000 0.814 324 E CB 0.067 29.697 29.700 -0.117 0.000 0.752 324 E HN 0.515 nan 8.360 nan 0.000 0.466 325 I N 0.763 121.178 120.570 -0.259 0.000 2.353 325 I HA -0.209 3.963 4.170 0.002 0.000 0.248 325 I C 2.275 178.238 176.117 -0.256 0.000 1.119 325 I CA 0.724 61.885 61.300 -0.231 0.000 1.417 325 I CB -0.092 37.797 38.000 -0.184 0.000 1.078 325 I HN 0.083 nan 8.210 nan 0.000 0.421 326 I N 0.111 120.483 120.570 -0.330 0.000 2.163 326 I HA -0.355 3.816 4.170 0.002 0.000 0.243 326 I C 2.387 178.361 176.117 -0.238 0.000 1.085 326 I CA 1.986 63.097 61.300 -0.314 0.000 1.347 326 I CB -0.439 37.335 38.000 -0.377 0.000 1.044 326 I HN 0.212 nan 8.210 nan 0.000 0.408 327 Y N 0.206 120.394 120.300 -0.186 0.000 2.242 327 Y HA -0.222 4.329 4.550 0.002 0.000 0.291 327 Y C 2.859 178.650 175.900 -0.181 0.000 1.137 327 Y CA 0.967 58.931 58.100 -0.227 0.000 1.181 327 Y CB -0.715 37.532 38.460 -0.355 0.000 0.989 327 Y HN 0.121 nan 8.280 nan 0.000 0.527 328 T N 0.227 114.731 114.554 -0.082 0.000 2.759 328 T HA -0.180 4.172 4.350 0.002 0.000 0.269 328 T C 1.778 176.437 174.700 -0.069 0.000 1.042 328 T CA 1.299 63.311 62.100 -0.148 0.000 1.140 328 T CB -0.158 68.653 68.868 -0.096 0.000 0.864 328 T HN 0.219 nan 8.240 nan 0.000 0.455 329 M N 0.271 119.818 119.600 -0.088 0.000 2.388 329 M HA 0.207 4.688 4.480 0.002 0.000 0.265 329 M C 2.162 178.436 176.300 -0.045 0.000 1.088 329 M CA 0.652 55.894 55.300 -0.097 0.000 1.134 329 M CB -1.080 31.373 32.600 -0.245 0.000 1.384 329 M HN 0.213 nan 8.290 nan 0.000 0.447 330 L N 1.166 122.368 121.223 -0.034 0.000 2.093 330 L HA 0.026 4.367 4.340 0.002 0.000 0.208 330 L C 2.463 179.326 176.870 -0.011 0.000 1.085 330 L CA 1.810 56.633 54.840 -0.028 0.000 0.755 330 L CB -0.955 41.090 42.059 -0.024 0.000 0.904 330 L HN 0.222 nan 8.230 nan 0.000 0.435 331 A N -1.244 121.598 122.820 0.036 0.000 1.948 331 A HA -0.253 4.068 4.320 0.002 0.000 0.220 331 A C 2.414 180.065 177.584 0.112 0.000 1.177 331 A CA 2.134 54.223 52.037 0.086 0.000 0.636 331 A CB -1.066 18.025 19.000 0.152 0.000 0.815 331 A HN 0.532 nan 8.150 nan 0.000 0.449 332 S N -0.440 115.330 115.700 0.116 0.000 2.400 332 S HA -0.076 4.396 4.470 0.002 0.000 0.232 332 S C 1.489 176.148 174.600 0.098 0.000 1.025 332 S CA 1.427 59.699 58.200 0.120 0.000 0.993 332 S CB -0.347 62.921 63.200 0.113 0.000 0.808 332 S HN 0.549 nan 8.310 nan 0.000 0.478 333 L N -0.144 121.120 121.223 0.068 0.000 2.592 333 L HA 0.279 4.620 4.340 0.002 0.000 0.227 333 L C 0.387 177.312 176.870 0.091 0.000 1.127 333 L CA 0.138 55.023 54.840 0.075 0.000 0.884 333 L CB -0.268 41.815 42.059 0.039 0.000 1.065 333 L HN 0.251 nan 8.230 nan 0.000 0.457 334 M N 0.357 120.007 119.600 0.084 0.000 2.578 334 M HA 0.297 4.778 4.480 0.002 0.000 0.321 334 M C -0.462 175.961 176.300 0.206 0.000 1.182 334 M CA -0.537 54.835 55.300 0.121 0.000 0.965 334 M CB 1.984 34.582 32.600 -0.002 0.000 1.694 334 M HN 0.040 nan 8.290 nan 0.000 0.461 335 N N 0.110 118.990 118.700 0.300 0.000 3.091 335 N HA 0.391 5.132 4.740 0.002 0.000 0.329 335 N C -0.063 175.622 175.510 0.292 0.000 1.430 335 N CA -0.823 52.383 53.050 0.260 0.000 0.755 335 N CB 0.444 39.074 38.487 0.237 0.000 1.626 335 N HN 0.272 nan 8.380 nan 0.000 0.614 336 K N -0.687 119.825 120.400 0.187 0.000 2.360 336 K HA -0.035 4.286 4.320 0.002 0.000 0.201 336 K C -0.272 176.354 176.600 0.043 0.000 1.046 336 K CA 1.091 57.450 56.287 0.120 0.000 0.945 336 K CB -0.313 32.229 32.500 0.070 0.000 0.750 336 K HN 0.559 nan 8.250 nan 0.000 0.464 337 D N -1.280 119.192 120.400 0.120 0.000 2.454 337 D HA 0.135 4.777 4.640 0.002 0.000 0.214 337 D C 0.865 177.248 176.300 0.139 0.000 1.088 337 D CA 0.378 54.439 54.000 0.100 0.000 0.855 337 D CB 1.254 42.156 40.800 0.169 0.000 1.025 337 D HN 0.205 nan 8.370 nan 0.000 0.502 338 G N -0.043 108.906 108.800 0.248 0.000 2.342 338 G HA2 0.376 4.337 3.960 0.002 0.000 0.297 338 G HA3 0.376 4.337 3.960 0.002 0.000 0.297 338 G C -2.098 172.786 174.900 -0.027 0.000 1.313 338 G CA -0.402 44.687 45.100 -0.018 0.000 0.830 338 G HN 0.015 nan 8.290 nan 0.000 0.506 339 V N 0.133 119.841 119.914 -0.343 0.000 2.680 339 V HA 0.744 4.865 4.120 0.002 0.000 0.309 339 V C -0.288 175.613 176.094 -0.322 0.000 1.052 339 V CA -0.983 61.189 62.300 -0.212 0.000 0.908 339 V CB 1.549 33.302 31.823 -0.117 0.000 1.001 339 V HN 0.754 nan 8.190 nan 0.000 0.431 340 L N 7.026 128.238 121.223 -0.018 0.000 2.360 340 L HA 0.448 4.790 4.340 0.002 0.000 0.276 340 L C 0.146 177.055 176.870 0.066 0.000 1.121 340 L CA 0.164 55.075 54.840 0.118 0.000 0.845 340 L CB 0.785 42.956 42.059 0.188 0.000 1.143 340 L HN 0.686 nan 8.230 nan 0.000 0.452 341 I N -0.972 119.654 120.570 0.092 0.000 3.067 341 I HA 0.577 4.748 4.170 0.002 0.000 0.312 341 I C 0.204 176.379 176.117 0.097 0.000 1.073 341 I CA -0.853 60.497 61.300 0.083 0.000 1.016 341 I CB 2.025 40.076 38.000 0.085 0.000 1.227 341 I HN 0.549 nan 8.210 nan 0.000 0.456 342 S N 1.836 117.583 115.700 0.078 0.000 3.791 342 S HA -0.158 4.313 4.470 0.002 0.000 0.393 342 S C 0.320 174.961 174.600 0.068 0.000 0.936 342 S CA 1.121 59.362 58.200 0.070 0.000 1.234 342 S CB -1.719 61.525 63.200 0.074 0.000 0.891 342 S HN 0.986 nan 8.310 nan 0.000 0.519 343 E N -1.253 118.984 120.200 0.062 0.000 2.450 343 E HA -0.300 4.051 4.350 0.002 0.000 0.244 343 E C 1.080 177.723 176.600 0.072 0.000 1.226 343 E CA 0.937 57.373 56.400 0.059 0.000 0.720 343 E CB -1.865 27.863 29.700 0.046 0.000 1.254 343 E HN 1.631 nan 8.360 nan 0.000 0.399 344 G N -0.188 108.667 108.800 0.092 0.000 2.195 344 G HA2 -0.383 3.579 3.960 0.002 0.000 0.224 344 G HA3 -0.383 3.579 3.960 0.002 0.000 0.224 344 G C 0.699 175.676 174.900 0.127 0.000 0.990 344 G CA 0.452 45.619 45.100 0.111 0.000 0.639 344 G HN 0.489 nan 8.290 nan 0.000 0.514 345 Q N 0.210 120.082 119.800 0.119 0.000 2.402 345 Q HA 0.458 4.800 4.340 0.002 0.000 0.206 345 Q C 1.194 177.308 176.000 0.191 0.000 0.919 345 Q CA 0.834 56.715 55.803 0.130 0.000 0.923 345 Q CB 0.510 29.302 28.738 0.091 0.000 1.048 345 Q HN 0.850 nan 8.270 nan 0.000 0.515 346 G N 0.566 109.488 108.800 0.203 0.000 2.511 346 G HA2 0.554 4.515 3.960 0.002 0.000 0.318 346 G HA3 0.554 4.515 3.960 0.002 0.000 0.318 346 G C -1.981 173.108 174.900 0.315 0.000 1.210 346 G CA -0.794 44.469 45.100 0.272 0.000 0.969 346 G HN 0.219 nan 8.290 nan 0.000 0.484 347 F N 1.006 121.050 119.950 0.157 0.000 2.653 347 F HA 0.600 5.128 4.527 0.002 0.000 0.327 347 F C -0.474 175.420 175.800 0.155 0.000 1.195 347 F CA -0.991 57.094 58.000 0.142 0.000 0.993 347 F CB 1.933 41.000 39.000 0.111 0.000 1.259 347 F HN 0.467 nan 8.300 nan 0.000 0.478 348 M N 6.005 125.491 119.600 -0.190 0.000 2.300 348 M HA 0.424 4.906 4.480 0.002 0.000 0.348 348 M C -0.336 175.882 176.300 -0.136 0.000 1.151 348 M CA -0.439 54.862 55.300 0.002 0.000 1.046 348 M CB 1.654 34.338 32.600 0.139 0.000 1.647 348 M HN 0.752 nan 8.290 nan 0.000 0.451 349 T N 0.816 115.454 114.554 0.140 0.000 2.913 349 T HA 0.292 4.644 4.350 0.002 0.000 0.287 349 T C 0.824 175.564 174.700 0.067 0.000 1.008 349 T CA -0.636 61.553 62.100 0.148 0.000 1.067 349 T CB 1.247 70.268 68.868 0.256 0.000 0.996 349 T HN 0.943 nan 8.240 nan 0.000 0.513 350 R N 0.515 120.936 120.500 -0.133 0.000 2.152 350 R HA -0.080 4.261 4.340 0.002 0.000 0.232 350 R C 1.849 178.039 176.300 -0.185 0.000 1.117 350 R CA 1.087 56.912 56.100 -0.459 0.000 0.981 350 R CB -0.050 29.704 30.300 -0.910 0.000 0.870 350 R HN 0.707 nan 8.270 nan 0.000 0.451 351 E N -0.132 120.048 120.200 -0.033 0.000 2.112 351 E HA -0.146 4.205 4.350 0.002 0.000 0.190 351 E C 1.554 178.224 176.600 0.117 0.000 0.979 351 E CA 0.666 57.085 56.400 0.032 0.000 0.814 351 E CB -0.266 29.472 29.700 0.064 0.000 0.762 351 E HN 0.288 nan 8.360 nan 0.000 0.460 352 F N 1.643 121.612 119.950 0.031 0.000 2.134 352 F HA -0.131 4.397 4.527 0.003 0.000 0.299 352 F C 2.018 177.852 175.800 0.056 0.000 1.097 352 F CA 1.072 59.100 58.000 0.048 0.000 1.264 352 F CB -0.411 38.623 39.000 0.056 0.000 1.001 352 F HN -0.086 nan 8.300 nan 0.000 0.479 353 L N 0.163 121.295 121.223 -0.152 0.000 2.093 353 L HA -0.181 4.160 4.340 0.002 0.000 0.208 353 L C 2.515 179.332 176.870 -0.088 0.000 1.085 353 L CA 1.530 56.259 54.840 -0.184 0.000 0.755 353 L CB -0.665 41.438 42.059 0.073 0.000 0.904 353 L HN 0.063 nan 8.230 nan 0.000 0.435 354 K N -0.084 120.292 120.400 -0.040 0.000 2.365 354 K HA -0.104 4.217 4.320 0.002 0.000 0.199 354 K C 1.966 178.554 176.600 -0.020 0.000 1.045 354 K CA 1.178 57.457 56.287 -0.012 0.000 0.962 354 K CB 0.127 32.615 32.500 -0.020 0.000 0.759 354 K HN 0.325 nan 8.250 nan 0.000 0.469 355 S N -0.190 115.482 115.700 -0.047 0.000 2.575 355 S HA 0.147 4.618 4.470 0.002 0.000 0.215 355 S C 0.675 175.246 174.600 -0.048 0.000 0.966 355 S CA -0.540 57.648 58.200 -0.020 0.000 0.911 355 S CB -0.166 63.059 63.200 0.042 0.000 0.780 355 S HN 0.099 nan 8.310 nan 0.000 0.514 356 L N 2.555 123.717 121.223 -0.103 0.000 2.473 356 L HA 0.300 4.641 4.340 0.002 0.000 0.268 356 L C 0.815 177.694 176.870 0.016 0.000 1.215 356 L CA -0.828 53.968 54.840 -0.073 0.000 0.823 356 L CB 0.344 42.352 42.059 -0.086 0.000 1.099 356 L HN 0.347 nan 8.230 nan 0.000 0.483 357 R N 0.991 121.522 120.500 0.052 0.000 2.756 357 R HA -0.036 4.305 4.340 0.002 0.000 0.264 357 R C 0.800 177.118 176.300 0.030 0.000 1.026 357 R CA -0.415 55.717 56.100 0.054 0.000 1.121 357 R CB 0.061 30.405 30.300 0.073 0.000 0.999 357 R HN 0.371 nan 8.270 nan 0.000 0.449 358 K N 1.924 122.306 120.400 -0.030 0.000 2.066 358 K HA -0.204 4.118 4.320 0.002 0.000 0.221 358 K C -0.886 175.617 176.600 -0.162 0.000 1.056 358 K CA 2.505 58.744 56.287 -0.080 0.000 0.950 358 K CB -1.357 31.090 32.500 -0.088 0.000 0.726 358 K HN 0.682 nan 8.250 nan 0.000 0.456 359 P HA -0.094 nan 4.420 nan 0.000 0.216 359 P C 0.823 177.774 177.300 -0.582 0.000 1.153 359 P CA 1.393 64.138 63.100 -0.591 0.000 0.848 359 P CB -0.021 31.061 31.700 -1.030 0.000 0.787 360 F N -1.492 118.362 119.950 -0.160 0.000 2.776 360 F HA 0.257 4.785 4.527 0.003 0.000 0.300 360 F C 2.336 178.133 175.800 -0.005 0.000 1.116 360 F CA 0.364 58.281 58.000 -0.138 0.000 1.375 360 F CB -0.913 37.945 39.000 -0.237 0.000 1.109 360 F HN -0.094 nan 8.300 nan 0.000 0.585 361 G N -0.374 108.478 108.800 0.086 0.000 2.443 361 G HA2 -0.257 3.704 3.960 0.002 0.000 0.219 361 G HA3 -0.257 3.704 3.960 0.002 0.000 0.219 361 G C 1.001 175.949 174.900 0.080 0.000 1.131 361 G CA 0.978 46.116 45.100 0.063 0.000 0.775 361 G HN 0.380 nan 8.290 nan 0.000 0.547 362 D N -1.555 118.891 120.400 0.077 0.000 2.369 362 D HA 0.102 4.744 4.640 0.002 0.000 0.211 362 D C 1.611 177.993 176.300 0.136 0.000 1.077 362 D CA -0.703 53.342 54.000 0.076 0.000 0.842 362 D CB -0.044 40.769 40.800 0.021 0.000 0.947 362 D HN 0.062 nan 8.370 nan 0.000 0.509 363 F N 1.040 121.016 119.950 0.043 0.000 2.063 363 F HA -0.248 4.281 4.527 0.003 0.000 0.298 363 F C 1.653 177.526 175.800 0.122 0.000 1.105 363 F CA 1.659 59.723 58.000 0.107 0.000 1.215 363 F CB -0.071 39.056 39.000 0.212 0.000 0.972 363 F HN 0.070 nan 8.300 nan 0.000 0.483 364 M N -0.868 118.736 119.600 0.006 0.000 2.516 364 M HA 0.024 4.506 4.480 0.002 0.000 0.259 364 M C 1.911 178.256 176.300 0.075 0.000 1.146 364 M CA 0.656 55.890 55.300 -0.109 0.000 1.122 364 M CB -0.510 32.152 32.600 0.103 0.000 1.341 364 M HN 0.152 nan 8.290 nan 0.000 0.478 365 E N 1.402 121.699 120.200 0.161 0.000 2.160 365 E HA -0.134 4.217 4.350 0.002 0.000 0.195 365 E C -1.111 175.569 176.600 0.133 0.000 0.991 365 E CA 1.667 58.191 56.400 0.207 0.000 0.810 365 E CB -0.913 28.851 29.700 0.105 0.000 0.742 365 E HN 0.230 nan 8.360 nan 0.000 0.466 366 P HA -0.127 nan 4.420 nan 0.000 0.219 366 P C 0.609 177.886 177.300 -0.038 0.000 1.150 366 P CA 1.452 64.542 63.100 -0.016 0.000 0.814 366 P CB 0.050 31.701 31.700 -0.081 0.000 0.787 367 K N -1.353 118.962 120.400 -0.142 0.000 2.228 367 K HA 0.026 4.347 4.320 0.002 0.000 0.202 367 K C 1.966 178.517 176.600 -0.083 0.000 1.051 367 K CA 1.018 57.185 56.287 -0.201 0.000 0.960 367 K CB -1.115 31.143 32.500 -0.402 0.000 0.743 367 K HN 0.248 nan 8.250 nan 0.000 0.458 368 F N 2.497 122.446 119.950 -0.002 0.000 2.163 368 F HA -0.074 4.454 4.527 0.002 0.000 0.297 368 F C 2.360 178.186 175.800 0.043 0.000 1.094 368 F CA 1.155 59.169 58.000 0.025 0.000 1.290 368 F CB -0.049 38.957 39.000 0.011 0.000 1.017 368 F HN 0.078 nan 8.300 nan 0.000 0.483 369 E N -0.353 119.987 120.200 0.232 0.000 2.077 369 E HA -0.253 4.099 4.350 0.002 0.000 0.193 369 E C 1.975 178.661 176.600 0.144 0.000 0.989 369 E CA 1.478 57.970 56.400 0.154 0.000 0.800 369 E CB -0.426 29.344 29.700 0.117 0.000 0.746 369 E HN 0.426 nan 8.360 nan 0.000 0.452 370 F N 1.643 121.605 119.950 0.020 0.000 2.113 370 F HA -0.110 4.419 4.527 0.002 0.000 0.297 370 F C 2.271 178.112 175.800 0.069 0.000 1.103 370 F CA 1.366 59.377 58.000 0.019 0.000 1.248 370 F CB -0.335 38.635 39.000 -0.050 0.000 0.999 370 F HN -0.064 nan 8.300 nan 0.000 0.475 371 A N -0.057 122.783 122.820 0.033 0.000 1.940 371 A HA -0.146 4.176 4.320 0.002 0.000 0.219 371 A C 2.312 179.886 177.584 -0.016 0.000 1.176 371 A CA 1.975 54.006 52.037 -0.010 0.000 0.631 371 A CB -1.430 17.605 19.000 0.058 0.000 0.814 371 A HN 0.310 nan 8.150 nan 0.000 0.446 372 V N 0.330 120.257 119.914 0.022 0.000 2.343 372 V HA -0.234 3.888 4.120 0.002 0.000 0.247 372 V C 2.555 178.620 176.094 -0.048 0.000 1.051 372 V CA 2.163 64.475 62.300 0.020 0.000 1.036 372 V CB -0.524 31.330 31.823 0.052 0.000 0.654 372 V HN 0.454 nan 8.190 nan 0.000 0.451 373 K N -0.641 119.699 120.400 -0.100 0.000 2.025 373 K HA -0.138 4.183 4.320 0.002 0.000 0.207 373 K C 2.072 178.561 176.600 -0.185 0.000 1.049 373 K CA 1.571 57.780 56.287 -0.131 0.000 0.933 373 K CB -0.738 31.686 32.500 -0.127 0.000 0.714 373 K HN 0.474 nan 8.250 nan 0.000 0.438 374 F N 2.882 122.531 119.950 -0.501 0.000 2.186 374 F HA -0.132 4.396 4.527 0.002 0.000 0.299 374 F C 1.612 177.255 175.800 -0.261 0.000 1.090 374 F CA 1.222 58.934 58.000 -0.480 0.000 1.307 374 F CB -0.137 38.407 39.000 -0.759 0.000 1.019 374 F HN 0.047 nan 8.300 nan 0.000 0.489 375 N N 0.461 119.108 118.700 -0.089 0.000 2.459 375 N HA -0.038 4.703 4.740 0.002 0.000 0.181 375 N C 1.830 177.255 175.510 -0.141 0.000 1.046 375 N CA 0.963 53.961 53.050 -0.087 0.000 0.904 375 N CB -0.487 38.010 38.487 0.017 0.000 0.964 375 N HN 0.381 nan 8.380 nan 0.000 0.444 376 A N 0.126 122.854 122.820 -0.153 0.000 2.015 376 A HA -0.024 4.298 4.320 0.002 0.000 0.219 376 A C 1.782 179.253 177.584 -0.188 0.000 1.163 376 A CA 0.664 52.620 52.037 -0.135 0.000 0.646 376 A CB -0.311 18.624 19.000 -0.108 0.000 0.806 376 A HN 0.107 nan 8.150 nan 0.000 0.448 377 L N -0.074 120.969 121.223 -0.300 0.000 2.353 377 L HA -0.089 4.252 4.340 0.002 0.000 0.220 377 L C 0.815 177.485 176.870 -0.333 0.000 1.133 377 L CA 1.289 55.910 54.840 -0.365 0.000 0.798 377 L CB -1.148 40.573 42.059 -0.564 0.000 0.922 377 L HN 0.551 nan 8.230 nan 0.000 0.445 378 E N -0.351 119.696 120.200 -0.255 0.000 2.403 378 E HA -0.258 4.093 4.350 0.002 0.000 0.241 378 E C 0.060 176.575 176.600 -0.141 0.000 1.201 378 E CA 0.015 56.325 56.400 -0.149 0.000 0.721 378 E CB -1.835 27.824 29.700 -0.068 0.000 1.245 378 E HN 0.420 nan 8.360 nan 0.000 0.392 379 L N 0.922 121.987 121.223 -0.264 0.000 2.482 379 L HA 0.055 4.397 4.340 0.002 0.000 0.273 379 L C 1.020 177.867 176.870 -0.037 0.000 1.228 379 L CA 0.527 55.252 54.840 -0.192 0.000 0.827 379 L CB 0.126 42.011 42.059 -0.291 0.000 1.099 379 L HN 0.151 nan 8.230 nan 0.000 0.494 380 D N -1.634 118.774 120.400 0.015 0.000 2.654 380 D HA 0.176 4.818 4.640 0.002 0.000 0.255 380 D C 0.197 176.455 176.300 -0.069 0.000 1.101 380 D CA -0.668 53.329 54.000 -0.005 0.000 1.116 380 D CB 0.592 41.385 40.800 -0.011 0.000 1.348 380 D HN 0.329 nan 8.370 nan 0.000 0.609 381 D N -0.514 119.840 120.400 -0.076 0.000 2.149 381 D HA -0.176 4.466 4.640 0.002 0.000 0.198 381 D C 1.956 177.959 176.300 -0.495 0.000 0.990 381 D CA 2.028 55.898 54.000 -0.217 0.000 0.839 381 D CB -0.224 40.624 40.800 0.081 0.000 0.948 381 D HN 0.474 nan 8.370 nan 0.000 0.460 382 S N 0.624 115.971 115.700 -0.589 0.000 2.428 382 S HA -0.120 4.351 4.470 0.002 0.000 0.230 382 S C 1.455 175.876 174.600 -0.298 0.000 1.014 382 S CA 0.783 58.542 58.200 -0.734 0.000 0.957 382 S CB 0.027 62.620 63.200 -1.012 0.000 0.784 382 S HN 0.078 nan 8.310 nan 0.000 0.499 383 D N 1.590 121.883 120.400 -0.178 0.000 2.123 383 D HA 0.048 4.689 4.640 0.002 0.000 0.200 383 D C 1.828 178.139 176.300 0.019 0.000 0.976 383 D CA 0.594 54.569 54.000 -0.042 0.000 0.831 383 D CB -0.331 40.464 40.800 -0.008 0.000 0.974 383 D HN 0.266 nan 8.370 nan 0.000 0.469 384 L N 1.327 122.539 121.223 -0.018 0.000 2.131 384 L HA -0.037 4.304 4.340 0.002 0.000 0.210 384 L C 2.449 179.369 176.870 0.085 0.000 1.092 384 L CA 0.892 55.800 54.840 0.113 0.000 0.759 384 L CB -1.290 40.828 42.059 0.098 0.000 0.903 384 L HN -0.071 nan 8.230 nan 0.000 0.435 385 A N -0.483 122.240 122.820 -0.162 0.000 1.940 385 A HA -0.185 4.136 4.320 0.002 0.000 0.219 385 A C 2.290 180.030 177.584 0.260 0.000 1.176 385 A CA 1.879 53.919 52.037 0.005 0.000 0.631 385 A CB -0.575 18.409 19.000 -0.028 0.000 0.814 385 A HN 0.417 nan 8.150 nan 0.000 0.446 386 I N -2.413 118.279 120.570 0.204 0.000 2.480 386 I HA -0.073 4.098 4.170 0.002 0.000 0.251 386 I C 2.263 178.554 176.117 0.290 0.000 1.124 386 I CA 0.678 62.122 61.300 0.240 0.000 1.444 386 I CB -0.343 37.771 38.000 0.190 0.000 1.098 386 I HN 0.353 nan 8.210 nan 0.000 0.428 387 F N 3.060 123.093 119.950 0.138 0.000 2.065 387 F HA -0.252 4.276 4.527 0.002 0.000 0.298 387 F C 2.343 178.232 175.800 0.148 0.000 1.112 387 F CA 1.921 60.009 58.000 0.147 0.000 1.212 387 F CB -0.528 38.570 39.000 0.163 0.000 0.975 387 F HN 0.054 nan 8.300 nan 0.000 0.476 388 I N -1.248 119.356 120.570 0.056 0.000 2.614 388 I HA -0.042 4.130 4.170 0.002 0.000 0.258 388 I C 2.192 178.332 176.117 0.038 0.000 1.189 388 I CA 1.300 62.554 61.300 -0.075 0.000 1.462 388 I CB -1.281 36.730 38.000 0.020 0.000 1.092 388 I HN 0.131 nan 8.210 nan 0.000 0.442 389 A N 1.735 124.655 122.820 0.166 0.000 1.872 389 A HA -0.027 4.295 4.320 0.002 0.000 0.214 389 A C 2.417 180.035 177.584 0.058 0.000 1.187 389 A CA 1.625 53.742 52.037 0.132 0.000 0.614 389 A CB -1.013 18.085 19.000 0.164 0.000 0.826 389 A HN 0.285 nan 8.150 nan 0.000 0.442 390 V N 0.654 120.608 119.914 0.066 0.000 2.233 390 V HA -0.377 3.745 4.120 0.002 0.000 0.252 390 V C 2.451 178.526 176.094 -0.031 0.000 1.063 390 V CA 2.483 64.812 62.300 0.047 0.000 1.032 390 V CB -0.813 31.073 31.823 0.105 0.000 0.645 390 V HN 0.600 nan 8.190 nan 0.000 0.446 391 I N -0.617 119.853 120.570 -0.167 0.000 2.194 391 I HA -0.301 3.870 4.170 0.002 0.000 0.246 391 I C 2.275 178.352 176.117 -0.066 0.000 1.093 391 I CA 1.941 63.133 61.300 -0.179 0.000 1.355 391 I CB -0.361 37.446 38.000 -0.322 0.000 1.046 391 I HN 0.282 nan 8.210 nan 0.000 0.413 392 I N 0.089 120.635 120.570 -0.040 0.000 2.315 392 I HA -0.209 3.963 4.170 0.002 0.000 0.248 392 I C 0.999 177.164 176.117 0.079 0.000 1.117 392 I CA 0.746 62.049 61.300 0.005 0.000 1.404 392 I CB -0.066 37.905 38.000 -0.049 0.000 1.071 392 I HN 0.157 nan 8.210 nan 0.000 0.419 393 L N 1.762 123.031 121.223 0.077 0.000 2.648 393 L HA 0.208 4.549 4.340 0.002 0.000 0.238 393 L C -0.048 176.868 176.870 0.076 0.000 1.316 393 L CA 0.601 55.508 54.840 0.111 0.000 1.241 393 L CB -0.674 41.452 42.059 0.113 0.000 1.499 393 L HN 0.009 nan 8.230 nan 0.000 0.411 394 S N 0.072 115.812 115.700 0.067 0.000 2.448 394 S HA 0.373 4.844 4.470 0.002 0.000 0.320 394 S C 1.286 175.908 174.600 0.037 0.000 1.071 394 S CA -0.471 57.755 58.200 0.043 0.000 1.113 394 S CB 1.597 64.814 63.200 0.029 0.000 0.972 394 S HN 0.616 nan 8.310 nan 0.000 0.465 395 G N 1.696 110.514 108.800 0.030 0.000 2.956 395 G HA2 -0.082 3.880 3.960 0.002 0.000 0.207 395 G HA3 -0.082 3.880 3.960 0.002 0.000 0.207 395 G C 0.820 175.721 174.900 0.003 0.000 1.162 395 G CA 0.113 45.225 45.100 0.020 0.000 0.796 395 G HN 0.754 nan 8.290 nan 0.000 0.527 396 D N -0.371 120.025 120.400 -0.005 0.000 2.379 396 D HA 0.011 4.653 4.640 0.002 0.000 0.208 396 D C 0.795 177.057 176.300 -0.062 0.000 1.065 396 D CA -0.427 53.557 54.000 -0.026 0.000 0.848 396 D CB 0.033 40.821 40.800 -0.020 0.000 0.949 396 D HN -0.086 nan 8.370 nan 0.000 0.509 397 R N 2.282 122.744 120.500 -0.063 0.000 2.640 397 R HA 0.172 4.513 4.340 0.002 0.000 0.270 397 R C -2.053 174.142 176.300 -0.175 0.000 1.024 397 R CA -1.219 54.791 56.100 -0.149 0.000 1.085 397 R CB -0.889 29.386 30.300 -0.042 0.000 0.963 397 R HN 0.236 nan 8.270 nan 0.000 0.426 398 P HA 0.091 nan 4.420 nan 0.000 0.271 398 P C 0.446 177.685 177.300 -0.101 0.000 1.220 398 P CA 0.159 63.139 63.100 -0.201 0.000 0.768 398 P CB 0.753 32.303 31.700 -0.250 0.000 0.848 399 G N 1.369 110.145 108.800 -0.040 0.000 2.141 399 G HA2 -0.199 3.762 3.960 0.002 0.000 0.231 399 G HA3 -0.199 3.762 3.960 0.002 0.000 0.231 399 G C -0.235 174.673 174.900 0.014 0.000 0.984 399 G CA -0.562 44.541 45.100 0.004 0.000 0.660 399 G HN 0.459 nan 8.290 nan 0.000 0.525 400 L N 0.436 121.660 121.223 0.002 0.000 2.416 400 L HA 0.446 4.787 4.340 0.002 0.000 0.272 400 L C 1.769 178.638 176.870 -0.002 0.000 1.161 400 L CA -0.273 54.570 54.840 0.005 0.000 0.845 400 L CB 0.932 42.992 42.059 0.002 0.000 1.119 400 L HN 0.059 nan 8.230 nan 0.000 0.464 401 L N 3.005 124.224 121.223 -0.006 0.000 2.095 401 L HA 0.078 4.420 4.340 0.002 0.000 0.204 401 L C 0.720 177.583 176.870 -0.012 0.000 1.080 401 L CA 1.116 55.950 54.840 -0.010 0.000 0.759 401 L CB -0.574 41.476 42.059 -0.014 0.000 0.914 401 L HN 0.696 nan 8.230 nan 0.000 0.439 402 N N -1.128 117.563 118.700 -0.015 0.000 2.648 402 N HA 0.157 4.898 4.740 0.002 0.000 0.261 402 N C 0.408 175.911 175.510 -0.012 0.000 1.138 402 N CA -0.017 53.024 53.050 -0.015 0.000 0.804 402 N CB 1.167 39.641 38.487 -0.022 0.000 1.237 402 N HN -0.191 nan 8.380 nan 0.000 0.532 403 V N 2.758 122.669 119.914 -0.006 0.000 2.719 403 V HA -0.071 4.050 4.120 0.002 0.000 0.252 403 V C 2.455 178.551 176.094 0.005 0.000 1.065 403 V CA 1.039 63.340 62.300 0.001 0.000 1.086 403 V CB -0.304 31.520 31.823 0.002 0.000 0.700 403 V HN 0.581 nan 8.190 nan 0.000 0.467 404 K N 0.911 121.312 120.400 0.002 0.000 2.009 404 K HA -0.155 4.167 4.320 0.002 0.000 0.210 404 K C -0.062 176.543 176.600 0.008 0.000 1.049 404 K CA 2.110 58.400 56.287 0.005 0.000 0.929 404 K CB -1.276 31.225 32.500 0.002 0.000 0.714 404 K HN 0.414 nan 8.250 nan 0.000 0.440 405 P HA -0.114 nan 4.420 nan 0.000 0.218 405 P C 1.667 178.976 177.300 0.014 0.000 1.149 405 P CA 1.228 64.330 63.100 0.003 0.000 0.817 405 P CB -0.096 31.596 31.700 -0.012 0.000 0.785 406 I N 0.370 120.949 120.570 0.015 0.000 2.202 406 I HA -0.187 3.985 4.170 0.002 0.000 0.242 406 I C 2.539 178.684 176.117 0.046 0.000 1.091 406 I CA 1.446 62.767 61.300 0.034 0.000 1.368 406 I CB -0.664 37.355 38.000 0.031 0.000 1.058 406 I HN -0.062 nan 8.210 nan 0.000 0.410 407 E N 0.679 120.900 120.200 0.036 0.000 2.150 407 E HA -0.205 4.147 4.350 0.002 0.000 0.193 407 E C 1.613 178.239 176.600 0.043 0.000 0.985 407 E CA 1.089 57.513 56.400 0.041 0.000 0.814 407 E CB -0.170 29.549 29.700 0.032 0.000 0.752 407 E HN 0.477 nan 8.360 nan 0.000 0.466 408 D N 1.060 121.481 120.400 0.035 0.000 2.104 408 D HA -0.147 4.494 4.640 0.002 0.000 0.194 408 D C 2.009 178.335 176.300 0.044 0.000 0.994 408 D CA 0.935 54.956 54.000 0.034 0.000 0.830 408 D CB -0.221 40.593 40.800 0.024 0.000 0.959 408 D HN 0.200 nan 8.370 nan 0.000 0.452 409 I N 0.408 121.008 120.570 0.050 0.000 2.286 409 I HA -0.233 3.938 4.170 0.002 0.000 0.245 409 I C 2.550 178.712 176.117 0.076 0.000 1.104 409 I CA 0.797 62.135 61.300 0.063 0.000 1.397 409 I CB -0.253 37.794 38.000 0.078 0.000 1.072 409 I HN -0.003 nan 8.210 nan 0.000 0.417 410 Q N 0.961 120.809 119.800 0.079 0.000 2.234 410 Q HA -0.291 4.050 4.340 0.002 0.000 0.206 410 Q C 1.642 177.700 176.000 0.096 0.000 0.980 410 Q CA 2.093 57.950 55.803 0.089 0.000 0.869 410 Q CB -0.032 28.754 28.738 0.081 0.000 0.912 410 Q HN 0.475 nan 8.270 nan 0.000 0.436 411 D N -0.317 120.131 120.400 0.080 0.000 2.084 411 D HA -0.156 4.485 4.640 0.002 0.000 0.194 411 D C 1.572 177.918 176.300 0.077 0.000 0.990 411 D CA 1.578 55.626 54.000 0.079 0.000 0.826 411 D CB -0.035 40.800 40.800 0.059 0.000 0.971 411 D HN 0.339 nan 8.370 nan 0.000 0.453 412 N N -0.750 117.990 118.700 0.065 0.000 2.069 412 N HA -0.152 4.589 4.740 0.002 0.000 0.191 412 N C 1.893 177.448 175.510 0.075 0.000 1.031 412 N CA 0.677 53.763 53.050 0.059 0.000 0.852 412 N CB -0.018 38.499 38.487 0.051 0.000 1.018 412 N HN 0.157 nan 8.380 nan 0.000 0.423 413 L N 0.899 122.179 121.223 0.094 0.000 2.042 413 L HA -0.200 4.141 4.340 0.002 0.000 0.210 413 L C 2.266 179.225 176.870 0.149 0.000 1.076 413 L CA 0.961 55.872 54.840 0.120 0.000 0.749 413 L CB -0.471 41.664 42.059 0.127 0.000 0.893 413 L HN 0.246 nan 8.230 nan 0.000 0.432 414 L N -0.821 120.505 121.223 0.171 0.000 2.017 414 L HA -0.252 4.090 4.340 0.002 0.000 0.208 414 L C 2.795 179.747 176.870 0.137 0.000 1.073 414 L CA 1.384 56.380 54.840 0.260 0.000 0.745 414 L CB -0.531 41.702 42.059 0.291 0.000 0.894 414 L HN 0.338 nan 8.230 nan 0.000 0.432 415 Q N -0.331 119.504 119.800 0.059 0.000 2.061 415 Q HA -0.236 4.106 4.340 0.002 0.000 0.204 415 Q C 2.416 178.391 176.000 -0.043 0.000 0.984 415 Q CA 1.731 57.514 55.803 -0.033 0.000 0.846 415 Q CB -0.366 28.368 28.738 -0.006 0.000 0.902 415 Q HN 0.579 nan 8.270 nan 0.000 0.421 416 A N 0.890 123.723 122.820 0.021 0.000 1.933 416 A HA -0.178 4.143 4.320 0.002 0.000 0.218 416 A C 2.054 179.658 177.584 0.034 0.000 1.175 416 A CA 1.229 53.284 52.037 0.031 0.000 0.628 416 A CB -0.559 18.481 19.000 0.067 0.000 0.814 416 A HN 0.338 nan 8.150 nan 0.000 0.444 417 L N 0.144 121.416 121.223 0.082 0.000 2.027 417 L HA -0.114 4.227 4.340 0.002 0.000 0.206 417 L C 2.279 179.155 176.870 0.010 0.000 1.074 417 L CA 2.714 57.634 54.840 0.133 0.000 0.745 417 L CB -0.789 41.460 42.059 0.318 0.000 0.898 417 L HN 0.610 nan 8.230 nan 0.000 0.433 418 E N -0.770 119.276 120.200 -0.257 0.000 2.085 418 E HA -0.280 4.072 4.350 0.002 0.000 0.194 418 E C 2.191 178.609 176.600 -0.303 0.000 0.994 418 E CA 1.673 57.654 56.400 -0.698 0.000 0.801 418 E CB -0.290 28.675 29.700 -1.226 0.000 0.743 418 E HN 0.437 nan 8.360 nan 0.000 0.453 419 L N 1.264 122.374 121.223 -0.188 0.000 2.093 419 L HA -0.163 4.178 4.340 0.002 0.000 0.208 419 L C 2.415 179.252 176.870 -0.056 0.000 1.085 419 L CA 2.045 56.823 54.840 -0.103 0.000 0.755 419 L CB -0.690 41.327 42.059 -0.070 0.000 0.904 419 L HN 0.178 nan 8.230 nan 0.000 0.435 420 Q N -0.289 119.492 119.800 -0.031 0.000 2.124 420 Q HA -0.164 4.177 4.340 0.002 0.000 0.202 420 Q C 1.949 177.959 176.000 0.018 0.000 0.977 420 Q CA 2.118 57.917 55.803 -0.007 0.000 0.850 420 Q CB -0.458 28.288 28.738 0.012 0.000 0.901 420 Q HN 0.637 nan 8.270 nan 0.000 0.429 421 L N -0.473 120.771 121.223 0.036 0.000 2.341 421 L HA 0.001 4.343 4.340 0.002 0.000 0.214 421 L C 2.202 179.118 176.870 0.077 0.000 1.115 421 L CA 0.792 55.697 54.840 0.108 0.000 0.820 421 L CB -0.217 41.891 42.059 0.082 0.000 0.944 421 L HN 0.146 nan 8.230 nan 0.000 0.452 422 K N 0.352 120.754 120.400 0.003 0.000 2.062 422 K HA -0.055 4.267 4.320 0.002 0.000 0.205 422 K C 2.082 178.675 176.600 -0.012 0.000 1.051 422 K CA 1.019 57.301 56.287 -0.008 0.000 0.941 422 K CB -0.019 32.457 32.500 -0.041 0.000 0.719 422 K HN 0.201 nan 8.250 nan 0.000 0.440 423 L N 0.803 122.011 121.223 -0.025 0.000 2.072 423 L HA -0.141 4.201 4.340 0.002 0.000 0.205 423 L C 2.159 178.984 176.870 -0.076 0.000 1.079 423 L CA 0.918 55.733 54.840 -0.043 0.000 0.752 423 L CB -0.349 41.685 42.059 -0.042 0.000 0.906 423 L HN 0.215 nan 8.230 nan 0.000 0.436 424 N N -1.212 117.429 118.700 -0.099 0.000 2.395 424 N HA -0.081 4.660 4.740 0.002 0.000 0.175 424 N C 0.572 175.813 175.510 -0.448 0.000 1.029 424 N CA 0.834 53.724 53.050 -0.266 0.000 0.897 424 N CB 0.334 38.643 38.487 -0.297 0.000 0.991 424 N HN 0.276 nan 8.380 nan 0.000 0.441 425 H N -0.807 118.232 119.070 -0.052 0.000 2.386 425 H HA 0.266 4.824 4.556 0.003 0.000 0.232 425 H C -1.777 173.528 175.328 -0.039 0.000 1.416 425 H CA -1.330 54.689 56.048 -0.049 0.000 1.285 425 H CB 1.469 31.197 29.762 -0.058 0.000 1.625 425 H HN 0.179 nan 8.280 nan 0.000 0.521 426 P HA -0.176 nan 4.420 nan 0.000 0.215 426 P C 1.271 178.582 177.300 0.019 0.000 1.157 426 P CA 1.323 64.429 63.100 0.010 0.000 0.874 426 P CB 0.544 32.236 31.700 -0.013 0.000 0.790 427 E N -0.934 119.278 120.200 0.021 0.000 2.437 427 E HA 0.131 4.482 4.350 0.002 0.000 0.189 427 E C -0.083 176.527 176.600 0.016 0.000 1.054 427 E CA 0.211 56.619 56.400 0.014 0.000 0.874 427 E CB -0.209 29.494 29.700 0.006 0.000 1.011 427 E HN 0.124 nan 8.360 nan 0.000 0.474 428 S N 0.949 116.668 115.700 0.031 0.000 2.592 428 S HA 0.073 4.544 4.470 0.002 0.000 0.305 428 S C 1.248 175.848 174.600 0.000 0.000 1.118 428 S CA -0.168 58.035 58.200 0.005 0.000 1.075 428 S CB 1.036 64.228 63.200 -0.012 0.000 1.107 428 S HN 0.168 nan 8.310 nan 0.000 0.503 429 S N 2.851 118.549 115.700 -0.003 0.000 2.392 429 S HA -0.170 4.302 4.470 0.002 0.000 0.225 429 S C 1.129 175.737 174.600 0.013 0.000 1.041 429 S CA 1.445 59.647 58.200 0.004 0.000 1.100 429 S CB -0.037 63.163 63.200 -0.000 0.000 1.029 429 S HN 0.650 nan 8.310 nan 0.000 0.424 430 Q N 0.728 120.532 119.800 0.007 0.000 2.354 430 Q HA 0.322 4.663 4.340 0.002 0.000 0.372 430 Q C 1.054 177.063 176.000 0.015 0.000 0.923 430 Q CA -0.197 55.622 55.803 0.027 0.000 1.123 430 Q CB 0.508 29.258 28.738 0.020 0.000 1.298 430 Q HN 0.532 nan 8.270 nan 0.000 0.419 431 L N -0.192 121.031 121.223 0.000 0.000 2.012 431 L HA -0.208 4.133 4.340 0.002 0.000 0.210 431 L C 1.980 178.844 176.870 -0.010 0.000 1.073 431 L CA 1.437 56.240 54.840 -0.061 0.000 0.748 431 L CB -0.245 41.747 42.059 -0.112 0.000 0.891 431 L HN 0.317 nan 8.230 nan 0.000 0.431 432 F N 0.665 120.564 119.950 -0.084 0.000 2.065 432 F HA -0.317 4.211 4.527 0.002 0.000 0.298 432 F C 2.386 178.164 175.800 -0.037 0.000 1.112 432 F CA 1.697 59.665 58.000 -0.053 0.000 1.212 432 F CB -0.698 38.292 39.000 -0.016 0.000 0.975 432 F HN 0.101 nan 8.300 nan 0.000 0.476 433 A N 0.080 122.861 122.820 -0.065 0.000 1.877 433 A HA -0.207 4.115 4.320 0.002 0.000 0.216 433 A C 2.276 179.776 177.584 -0.139 0.000 1.186 433 A CA 1.925 53.867 52.037 -0.158 0.000 0.620 433 A CB -0.758 18.227 19.000 -0.025 0.000 0.822 433 A HN 0.476 nan 8.150 nan 0.000 0.443 434 K N -0.862 119.478 120.400 -0.099 0.000 2.063 434 K HA -0.138 4.183 4.320 0.002 0.000 0.208 434 K C 1.916 178.441 176.600 -0.127 0.000 1.048 434 K CA 1.404 57.632 56.287 -0.098 0.000 0.928 434 K CB -0.389 32.048 32.500 -0.105 0.000 0.713 434 K HN 0.396 nan 8.250 nan 0.000 0.442 435 L N 1.437 122.542 121.223 -0.197 0.000 2.017 435 L HA -0.155 4.186 4.340 0.002 0.000 0.208 435 L C 1.829 178.622 176.870 -0.129 0.000 1.073 435 L CA 1.607 56.284 54.840 -0.273 0.000 0.745 435 L CB -0.349 41.464 42.059 -0.411 0.000 0.894 435 L HN 0.134 nan 8.230 nan 0.000 0.432 436 L N -1.073 120.068 121.223 -0.137 0.000 2.141 436 L HA -0.208 4.133 4.340 0.002 0.000 0.209 436 L C 2.619 179.515 176.870 0.042 0.000 1.094 436 L CA 1.134 55.960 54.840 -0.023 0.000 0.763 436 L CB -0.630 41.305 42.059 -0.208 0.000 0.908 436 L HN 0.411 nan 8.230 nan 0.000 0.437 437 Q N -0.114 119.687 119.800 0.001 0.000 2.170 437 Q HA -0.182 4.160 4.340 0.002 0.000 0.203 437 Q C 2.058 178.127 176.000 0.114 0.000 0.976 437 Q CA 0.984 56.811 55.803 0.041 0.000 0.858 437 Q CB -0.001 28.744 28.738 0.013 0.000 0.907 437 Q HN 0.291 nan 8.270 nan 0.000 0.433 438 K N 0.481 120.978 120.400 0.162 0.000 2.281 438 K HA -0.092 4.230 4.320 0.002 0.000 0.203 438 K C 1.739 178.565 176.600 0.377 0.000 1.046 438 K CA 0.998 57.472 56.287 0.313 0.000 0.938 438 K CB -0.183 32.564 32.500 0.411 0.000 0.737 438 K HN 0.335 nan 8.250 nan 0.000 0.458 439 M N 0.141 119.927 119.600 0.310 0.000 2.346 439 M HA -0.144 4.337 4.480 0.002 0.000 0.263 439 M C 1.781 178.160 176.300 0.132 0.000 1.064 439 M CA 1.342 56.779 55.300 0.229 0.000 1.083 439 M CB -0.341 32.369 32.600 0.183 0.000 1.399 439 M HN 0.029 nan 8.290 nan 0.000 0.435 440 T N 0.263 114.895 114.554 0.130 0.000 2.777 440 T HA -0.141 4.210 4.350 0.002 0.000 0.266 440 T C 0.975 175.725 174.700 0.084 0.000 1.040 440 T CA 1.766 63.919 62.100 0.088 0.000 1.141 440 T CB -0.381 68.534 68.868 0.079 0.000 0.868 440 T HN 0.475 nan 8.240 nan 0.000 0.444 441 D N 0.668 121.154 120.400 0.144 0.000 2.149 441 D HA 0.011 4.653 4.640 0.002 0.000 0.201 441 D C 1.892 178.142 176.300 -0.082 0.000 0.972 441 D CA 0.202 54.282 54.000 0.133 0.000 0.835 441 D CB -0.236 40.800 40.800 0.394 0.000 0.966 441 D HN 0.051 nan 8.370 nan 0.000 0.476 442 L N 1.176 122.304 121.223 -0.160 0.000 1.971 442 L HA -0.179 4.163 4.340 0.002 0.000 0.215 442 L C 2.122 178.912 176.870 -0.133 0.000 1.072 442 L CA 1.791 56.424 54.840 -0.345 0.000 0.758 442 L CB -0.475 41.486 42.059 -0.164 0.000 0.889 442 L HN -0.007 nan 8.230 nan 0.000 0.433 443 R N -1.167 119.311 120.500 -0.036 0.000 2.105 443 R HA -0.205 4.136 4.340 0.002 0.000 0.239 443 R C 2.170 178.476 176.300 0.009 0.000 1.135 443 R CA 1.340 57.446 56.100 0.011 0.000 0.967 443 R CB -0.440 29.874 30.300 0.023 0.000 0.861 443 R HN 0.427 nan 8.270 nan 0.000 0.442 444 Q N 1.067 120.860 119.800 -0.012 0.000 2.119 444 Q HA -0.030 4.312 4.340 0.002 0.000 0.201 444 Q C 1.975 177.952 176.000 -0.038 0.000 0.972 444 Q CA 1.244 57.041 55.803 -0.009 0.000 0.847 444 Q CB -0.178 28.561 28.738 0.002 0.000 0.903 444 Q HN 0.327 nan 8.270 nan 0.000 0.433 445 I N -0.780 119.723 120.570 -0.111 0.000 2.163 445 I HA -0.305 3.867 4.170 0.002 0.000 0.243 445 I C 2.023 178.091 176.117 -0.082 0.000 1.085 445 I CA 1.118 62.295 61.300 -0.206 0.000 1.347 445 I CB -0.466 37.239 38.000 -0.491 0.000 1.044 445 I HN 0.044 nan 8.210 nan 0.000 0.408 446 V N 1.025 120.980 119.914 0.069 0.000 2.332 446 V HA -0.299 3.822 4.120 0.002 0.000 0.248 446 V C 2.715 178.895 176.094 0.143 0.000 1.055 446 V CA 2.596 65.017 62.300 0.201 0.000 1.038 446 V CB -1.332 30.603 31.823 0.188 0.000 0.651 446 V HN 0.666 nan 8.190 nan 0.000 0.450 447 T N -1.749 112.858 114.554 0.087 0.000 2.857 447 T HA -0.218 4.133 4.350 0.002 0.000 0.266 447 T C 1.754 176.488 174.700 0.057 0.000 1.048 447 T CA 1.592 63.737 62.100 0.076 0.000 1.139 447 T CB -0.293 68.606 68.868 0.050 0.000 0.874 447 T HN 0.604 nan 8.240 nan 0.000 0.455 448 E N 0.401 120.622 120.200 0.035 0.000 2.106 448 E HA -0.231 4.121 4.350 0.002 0.000 0.192 448 E C 2.150 178.763 176.600 0.022 0.000 0.984 448 E CA 0.967 57.374 56.400 0.012 0.000 0.806 448 E CB -0.219 29.473 29.700 -0.013 0.000 0.750 448 E HN 0.814 nan 8.360 nan 0.000 0.458 449 H N -0.495 118.551 119.070 -0.040 0.000 2.389 449 H HA -0.043 4.514 4.556 0.002 0.000 0.299 449 H C 1.883 177.209 175.328 -0.004 0.000 1.081 449 H CA 1.630 57.665 56.048 -0.022 0.000 1.345 449 H CB 0.053 29.804 29.762 -0.018 0.000 1.393 449 H HN 0.020 nan 8.280 nan 0.000 0.520 450 V N 0.552 120.518 119.914 0.086 0.000 2.407 450 V HA -0.271 3.851 4.120 0.002 0.000 0.248 450 V C 2.472 178.534 176.094 -0.053 0.000 1.055 450 V CA 2.150 64.464 62.300 0.024 0.000 1.049 450 V CB -0.583 31.316 31.823 0.126 0.000 0.662 450 V HN 0.452 nan 8.190 nan 0.000 0.455 451 Q N 0.000 119.779 119.800 -0.036 0.000 2.020 451 Q HA -0.194 4.148 4.340 0.002 0.000 0.202 451 Q C 2.172 178.113 176.000 -0.098 0.000 0.982 451 Q CA 2.069 57.842 55.803 -0.050 0.000 0.838 451 Q CB -0.454 28.265 28.738 -0.032 0.000 0.899 451 Q HN 0.631 nan 8.270 nan 0.000 0.423 452 L N -0.065 121.080 121.223 -0.131 0.000 2.131 452 L HA -0.051 4.291 4.340 0.002 0.000 0.210 452 L C 0.721 177.465 176.870 -0.211 0.000 1.092 452 L CA 0.224 54.965 54.840 -0.166 0.000 0.759 452 L CB -0.071 41.901 42.059 -0.146 0.000 0.903 452 L HN 0.276 nan 8.230 nan 0.000 0.435 467 P HA -0.143 nan 4.420 nan 0.000 0.218 467 P C 1.351 178.800 177.300 0.249 0.000 1.148 467 P CA 0.669 63.871 63.100 0.170 0.000 0.822 467 P CB 0.344 32.078 31.700 0.055 0.000 0.784 468 L N -1.504 119.989 121.223 0.450 0.000 2.179 468 L HA -0.011 4.330 4.340 0.002 0.000 0.208 468 L C 2.245 179.170 176.870 0.092 0.000 1.096 468 L CA 1.416 56.373 54.840 0.195 0.000 0.779 468 L CB -1.352 40.778 42.059 0.117 0.000 0.922 468 L HN -0.056 nan 8.230 nan 0.000 0.443 469 L N -1.357 119.932 121.223 0.111 0.000 2.056 469 L HA -0.220 4.122 4.340 0.002 0.000 0.207 469 L C 2.492 179.541 176.870 0.299 0.000 1.078 469 L CA 1.035 55.983 54.840 0.181 0.000 0.749 469 L CB -0.363 41.795 42.059 0.165 0.000 0.901 469 L HN 0.365 nan 8.230 nan 0.000 0.433 470 Q N -0.458 119.493 119.800 0.250 0.000 2.197 470 Q HA -0.233 4.108 4.340 0.002 0.000 0.207 470 Q C 2.036 178.137 176.000 0.167 0.000 0.984 470 Q CA 1.261 57.195 55.803 0.218 0.000 0.869 470 Q CB 0.000 28.838 28.738 0.165 0.000 0.906 470 Q HN 0.407 nan 8.270 nan 0.000 0.426 471 E N 0.504 120.774 120.200 0.116 0.000 2.107 471 E HA -0.075 4.276 4.350 0.002 0.000 0.191 471 E C 1.984 178.572 176.600 -0.019 0.000 0.982 471 E CA 0.656 57.087 56.400 0.052 0.000 0.809 471 E CB -0.019 29.702 29.700 0.036 0.000 0.756 471 E HN 0.414 nan 8.360 nan 0.000 0.459 472 I N -0.295 120.220 120.570 -0.092 0.000 2.202 472 I HA -0.250 3.921 4.170 0.002 0.000 0.242 472 I C 0.923 176.755 176.117 -0.475 0.000 1.091 472 I CA 1.136 62.210 61.300 -0.376 0.000 1.368 472 I CB -0.139 37.454 38.000 -0.679 0.000 1.058 472 I HN 0.044 nan 8.210 nan 0.000 0.410 473 Y N 1.692 122.073 120.300 0.134 0.000 2.833 473 Y HA 0.209 4.761 4.550 0.002 0.000 0.339 473 Y C 0.228 176.219 175.900 0.151 0.000 1.032 473 Y CA -0.884 57.320 58.100 0.173 0.000 1.450 473 Y CB -0.234 38.404 38.460 0.297 0.000 1.296 473 Y HN 0.085 nan 8.280 nan 0.000 0.535 474 K N -2.075 118.424 120.400 0.166 0.000 2.281 474 K HA 0.621 4.942 4.320 0.002 0.000 0.242 474 K C -0.057 176.624 176.600 0.135 0.000 0.971 474 K CA -0.660 55.730 56.287 0.172 0.000 0.834 474 K CB 1.810 34.390 32.500 0.132 0.000 1.181 474 K HN -0.030 nan 8.250 nan 0.000 0.435 475 D N 0.093 120.595 120.400 0.171 0.000 4.086 475 D HA -0.244 4.397 4.640 0.002 0.000 0.197 475 D C 0.298 176.575 176.300 -0.039 0.000 1.042 475 D CA 2.260 56.303 54.000 0.072 0.000 2.327 475 D CB -1.115 39.690 40.800 0.008 0.000 1.166 475 D HN 0.528 nan 8.370 nan 0.000 0.431 476 L N 1.357 122.570 121.223 -0.017 0.000 2.682 476 L HA 0.238 4.579 4.340 0.002 0.000 0.240 476 L C 0.430 177.397 176.870 0.163 0.000 1.178 476 L CA 0.154 54.956 54.840 -0.064 0.000 0.970 476 L CB -0.857 41.160 42.059 -0.070 0.000 1.179 476 L HN 0.343 nan 8.230 nan 0.000 0.435 477 Y N 0.000 120.399 120.300 0.164 0.000 2.660 477 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 477 Y CA 0.000 58.203 58.100 0.171 0.000 1.940 477 Y CB 0.000 38.574 38.460 0.190 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758