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 1pq9_1_B DATA FIRST_RESID 219 DATA SEQUENCE QLTAAQELMI QQLVAAQLQC NKRSFSDQPK VTPWPLGADP XXRDARQQRF DATA SEQUENCE AHFTELAIIS VQEIVDFAKQ VPGFLQLGRE DQIALLKAST IEIMLLETAR DATA SEQUENCE RYNHETECIT FLKDFTYSKD DFHRAGLQVE FINPIFEFSR AMRRLGLDDA DATA SEQUENCE EYALLIAINI FSADRPNVQE PGRVEALQQP YVEALLSYTR IKRPQDQLRF DATA SEQUENCE PRMLMKLVSL RTLSSVHSEQ VFALRLQDKK LPPLLSEIWD 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 219 Q HA 0.000 nan 4.340 nan 0.000 0.214 219 Q C 0.000 175.987 176.000 -0.021 0.000 1.003 219 Q CA 0.000 55.784 55.803 -0.031 0.000 1.022 219 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 220 L N 2.908 124.122 121.223 -0.014 0.000 2.540 220 L HA 0.340 4.680 4.340 0.000 0.000 0.276 220 L C 1.600 178.474 176.870 0.007 0.000 1.212 220 L CA 0.377 55.222 54.840 0.009 0.000 0.893 220 L CB 0.683 42.768 42.059 0.043 0.000 1.138 220 L HN 1.012 nan 8.230 nan 0.000 0.491 221 T N 0.134 114.690 114.554 0.004 0.000 2.748 221 T HA 0.240 4.590 4.350 0.000 0.000 0.304 221 T C 1.303 176.008 174.700 0.009 0.000 1.041 221 T CA -0.210 61.890 62.100 0.001 0.000 1.033 221 T CB 1.270 70.134 68.868 -0.006 0.000 0.995 221 T HN 0.651 nan 8.240 nan 0.000 0.536 222 A N 1.313 124.136 122.820 0.005 0.000 1.917 222 A HA 0.086 4.406 4.320 0.000 0.000 0.219 222 A C 2.683 180.273 177.584 0.010 0.000 1.182 222 A CA 2.093 54.135 52.037 0.010 0.000 0.633 222 A CB -1.593 17.410 19.000 0.005 0.000 0.819 222 A HN 1.290 nan 8.150 nan 0.000 0.448 223 A N -0.915 121.905 122.820 0.001 0.000 1.930 223 A HA -0.184 4.136 4.320 0.000 0.000 0.217 223 A C 2.115 179.698 177.584 -0.003 0.000 1.175 223 A CA 1.611 53.644 52.037 -0.007 0.000 0.627 223 A CB -0.500 18.487 19.000 -0.022 0.000 0.815 223 A HN 0.669 nan 8.150 nan 0.000 0.443 224 Q N -0.529 119.273 119.800 0.004 0.000 2.079 224 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 224 Q C 1.947 177.981 176.000 0.056 0.000 0.974 224 Q CA 1.438 57.254 55.803 0.023 0.000 0.840 224 Q CB -0.169 28.588 28.738 0.032 0.000 0.898 224 Q HN 0.738 nan 8.270 nan 0.000 0.430 225 E N 0.438 120.672 120.200 0.056 0.000 2.110 225 E HA -0.196 4.154 4.350 0.000 0.000 0.193 225 E C 1.927 178.563 176.600 0.061 0.000 0.988 225 E CA 0.769 57.211 56.400 0.070 0.000 0.804 225 E CB -0.031 29.703 29.700 0.057 0.000 0.745 225 E HN 0.165 nan 8.360 nan 0.000 0.458 226 L N 1.196 122.446 121.223 0.045 0.000 2.109 226 L HA -0.101 4.239 4.340 0.000 0.000 0.207 226 L C 2.343 179.248 176.870 0.059 0.000 1.086 226 L CA 1.467 56.333 54.840 0.043 0.000 0.760 226 L CB -0.429 41.647 42.059 0.028 0.000 0.910 226 L HN 0.160 nan 8.230 nan 0.000 0.437 227 M N -1.342 118.294 119.600 0.061 0.000 2.117 227 M HA -0.213 4.267 4.480 0.000 0.000 0.262 227 M C 2.109 178.501 176.300 0.154 0.000 1.065 227 M CA 2.171 57.534 55.300 0.105 0.000 1.114 227 M CB -0.491 32.134 32.600 0.042 0.000 1.361 227 M HN 0.236 nan 8.290 nan 0.000 0.408 228 I N 0.628 121.270 120.570 0.119 0.000 2.163 228 I HA -0.281 3.889 4.170 0.000 0.000 0.240 228 I C 2.634 178.800 176.117 0.082 0.000 1.081 228 I CA 1.575 62.933 61.300 0.097 0.000 1.353 228 I CB -0.664 37.369 38.000 0.055 0.000 1.054 228 I HN 0.458 nan 8.210 nan 0.000 0.407 229 Q N 0.211 120.054 119.800 0.072 0.000 2.135 229 Q HA -0.311 4.029 4.340 0.000 0.000 0.204 229 Q C 2.249 178.287 176.000 0.063 0.000 0.981 229 Q CA 1.703 57.543 55.803 0.061 0.000 0.856 229 Q CB -0.197 28.571 28.738 0.051 0.000 0.902 229 Q HN 0.514 nan 8.270 nan 0.000 0.425 230 Q N 0.289 120.131 119.800 0.071 0.000 2.050 230 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 230 Q C 2.021 178.064 176.000 0.073 0.000 0.980 230 Q CA 1.169 57.010 55.803 0.063 0.000 0.840 230 Q CB 0.043 28.822 28.738 0.069 0.000 0.898 230 Q HN 0.376 nan 8.270 nan 0.000 0.424 231 L N -0.800 120.490 121.223 0.112 0.000 2.027 231 L HA -0.152 4.188 4.340 0.000 0.000 0.206 231 L C 2.297 179.298 176.870 0.217 0.000 1.074 231 L CA 0.667 55.614 54.840 0.179 0.000 0.745 231 L CB -0.436 41.748 42.059 0.208 0.000 0.898 231 L HN 0.129 nan 8.230 nan 0.000 0.433 232 V N 0.252 120.241 119.914 0.124 0.000 2.407 232 V HA -0.271 3.849 4.120 0.000 0.000 0.248 232 V C 2.647 178.783 176.094 0.071 0.000 1.055 232 V CA 1.871 64.218 62.300 0.078 0.000 1.049 232 V CB -0.705 31.145 31.823 0.046 0.000 0.662 232 V HN 0.481 nan 8.190 nan 0.000 0.455 233 A N -0.573 122.289 122.820 0.070 0.000 2.021 233 A HA 0.167 4.487 4.320 0.000 0.000 0.216 233 A C 2.350 179.975 177.584 0.068 0.000 1.163 233 A CA 1.389 53.456 52.037 0.051 0.000 0.676 233 A CB -0.440 18.582 19.000 0.036 0.000 0.818 233 A HN 0.514 nan 8.150 nan 0.000 0.453 234 A N -0.517 122.368 122.820 0.108 0.000 1.898 234 A HA -0.164 4.156 4.320 0.000 0.000 0.216 234 A C 2.097 179.826 177.584 0.242 0.000 1.181 234 A CA 1.812 53.928 52.037 0.132 0.000 0.620 234 A CB -0.592 18.424 19.000 0.025 0.000 0.819 234 A HN 0.557 nan 8.150 nan 0.000 0.442 235 Q N -0.539 119.437 119.800 0.293 0.000 2.047 235 Q HA -0.242 4.098 4.340 0.000 0.000 0.211 235 Q C 1.894 177.901 176.000 0.011 0.000 1.005 235 Q CA 2.313 58.161 55.803 0.075 0.000 0.866 235 Q CB -0.414 28.307 28.738 -0.029 0.000 0.938 235 Q HN 0.574 nan 8.270 nan 0.000 0.414 236 L N 0.104 121.333 121.223 0.010 0.000 2.012 236 L HA -0.240 4.100 4.340 0.000 0.000 0.210 236 L C 2.622 179.487 176.870 -0.009 0.000 1.073 236 L CA 1.974 56.803 54.840 -0.019 0.000 0.748 236 L CB -0.503 41.546 42.059 -0.017 0.000 0.891 236 L HN 0.351 nan 8.230 nan 0.000 0.431 237 Q N -1.385 118.425 119.800 0.017 0.000 2.170 237 Q HA -0.216 4.124 4.340 0.000 0.000 0.203 237 Q C 2.387 178.397 176.000 0.017 0.000 0.976 237 Q CA 1.635 57.447 55.803 0.015 0.000 0.858 237 Q CB -0.065 28.685 28.738 0.020 0.000 0.907 237 Q HN 0.605 nan 8.270 nan 0.000 0.433 238 C N 0.028 119.349 119.300 0.034 0.000 2.457 238 C HA -0.051 4.409 4.460 0.000 0.000 0.278 238 C C 2.263 177.243 174.990 -0.017 0.000 1.309 238 C CA 0.835 59.870 59.018 0.028 0.000 1.735 238 C CB -1.245 26.544 27.740 0.082 0.000 1.992 238 C HN 0.622 nan 8.230 nan 0.000 0.493 239 N N 0.651 119.324 118.700 -0.046 0.000 2.573 239 N HA -0.078 4.662 4.740 0.000 0.000 0.187 239 N C 1.699 177.175 175.510 -0.056 0.000 1.107 239 N CA 0.688 53.685 53.050 -0.087 0.000 0.918 239 N CB -0.060 38.355 38.487 -0.120 0.000 0.966 239 N HN 0.435 nan 8.380 nan 0.000 0.448 240 K N 0.024 120.410 120.400 -0.023 0.000 2.097 240 K HA -0.134 4.186 4.320 0.000 0.000 0.205 240 K C 1.862 178.473 176.600 0.018 0.000 1.050 240 K CA 0.714 57.006 56.287 0.008 0.000 0.938 240 K CB -0.081 32.425 32.500 0.011 0.000 0.718 240 K HN 0.145 nan 8.250 nan 0.000 0.442 241 R N 1.086 121.584 120.500 -0.003 0.000 2.159 241 R HA -0.064 4.276 4.340 0.000 0.000 0.237 241 R C 2.172 178.459 176.300 -0.021 0.000 1.131 241 R CA 1.357 57.451 56.100 -0.009 0.000 0.982 241 R CB -0.323 29.971 30.300 -0.010 0.000 0.868 241 R HN -0.009 nan 8.270 nan 0.000 0.453 242 S N -0.782 114.893 115.700 -0.042 0.000 2.357 242 S HA -0.061 4.409 4.470 0.000 0.000 0.221 242 S C 1.307 175.894 174.600 -0.022 0.000 1.031 242 S CA 1.017 59.168 58.200 -0.082 0.000 0.982 242 S CB -0.335 62.750 63.200 -0.193 0.000 0.853 242 S HN 0.383 nan 8.310 nan 0.000 0.458 243 F N 2.267 122.127 119.950 -0.150 0.000 2.259 243 F HA -0.004 4.523 4.527 0.000 0.000 0.298 243 F C 2.592 178.334 175.800 -0.097 0.000 1.088 243 F CA 1.358 59.274 58.000 -0.139 0.000 1.358 243 F CB -0.601 38.329 39.000 -0.117 0.000 1.040 243 F HN 0.277 nan 8.300 nan 0.000 0.505 244 S N -1.405 114.257 115.700 -0.063 0.000 2.461 244 S HA -0.099 4.371 4.470 0.000 0.000 0.228 244 S C 1.545 176.077 174.600 -0.114 0.000 1.005 244 S CA 1.194 59.322 58.200 -0.121 0.000 0.942 244 S CB -0.404 62.772 63.200 -0.039 0.000 0.776 244 S HN 0.355 nan 8.310 nan 0.000 0.514 245 D N 0.756 121.108 120.400 -0.080 0.000 2.349 245 D HA 0.083 4.723 4.640 0.000 0.000 0.214 245 D C 1.745 178.021 176.300 -0.039 0.000 1.063 245 D CA 0.086 54.059 54.000 -0.045 0.000 0.847 245 D CB 0.024 40.816 40.800 -0.013 0.000 0.933 245 D HN 0.620 nan 8.370 nan 0.000 0.513 246 Q N 0.875 120.605 119.800 -0.116 0.000 2.030 246 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 246 Q C -0.893 175.133 176.000 0.044 0.000 0.986 246 Q CA 1.508 57.234 55.803 -0.127 0.000 0.843 246 Q CB -0.296 28.232 28.738 -0.352 0.000 0.904 246 Q HN 0.177 nan 8.270 nan 0.000 0.420 247 P HA -0.030 nan 4.420 nan 0.000 0.236 247 P C 0.124 177.467 177.300 0.072 0.000 1.177 247 P CA 0.973 64.107 63.100 0.057 0.000 0.773 247 P CB 0.068 31.753 31.700 -0.026 0.000 0.878 248 K N -0.597 119.832 120.400 0.047 0.000 2.296 248 K HA 0.061 4.381 4.320 0.000 0.000 0.200 248 K C 0.536 177.187 176.600 0.086 0.000 1.048 248 K CA 0.310 56.626 56.287 0.049 0.000 0.966 248 K CB -0.172 32.342 32.500 0.022 0.000 0.754 248 K HN 0.033 nan 8.250 nan 0.000 0.466 249 V N 2.725 122.721 119.914 0.137 0.000 2.637 249 V HA -0.047 4.073 4.120 0.000 0.000 0.296 249 V C 0.413 176.631 176.094 0.206 0.000 1.046 249 V CA 0.173 62.572 62.300 0.166 0.000 1.066 249 V CB 1.125 33.083 31.823 0.224 0.000 0.968 249 V HN 0.267 nan 8.190 nan 0.000 0.483 250 T N 8.630 123.291 114.554 0.178 0.000 2.656 250 T HA 0.002 4.352 4.350 0.000 0.000 0.263 250 T C -2.228 172.668 174.700 0.327 0.000 1.017 250 T CA -0.196 62.022 62.100 0.196 0.000 1.216 250 T CB -0.129 68.837 68.868 0.164 0.000 0.989 250 T HN 0.516 nan 8.240 nan 0.000 0.507 251 P HA -0.002 nan 4.420 nan 0.000 0.268 251 P C 0.288 177.588 177.300 -0.001 0.000 1.205 251 P CA -0.695 62.480 63.100 0.125 0.000 0.771 251 P CB 0.446 32.185 31.700 0.065 0.000 0.858 252 W N 5.465 126.444 121.300 -0.534 0.000 2.409 252 W HA -0.014 4.646 4.660 0.000 0.000 0.338 252 W C -2.006 174.386 176.519 -0.211 0.000 1.273 252 W CA -0.882 56.171 57.345 -0.486 0.000 1.299 252 W CB 0.109 29.256 29.460 -0.522 0.000 1.192 252 W HN 0.331 nan 8.180 nan 0.000 0.565 253 P HA 0.172 nan 4.420 nan 0.000 0.282 253 P C -0.632 176.547 177.300 -0.202 0.000 1.274 253 P CA 0.169 63.093 63.100 -0.294 0.000 0.770 253 P CB 0.741 32.230 31.700 -0.350 0.000 0.867 254 L N 1.962 123.146 121.223 -0.064 0.000 2.399 254 L HA 0.560 4.900 4.340 0.000 0.000 0.266 254 L C 1.591 178.441 176.870 -0.035 0.000 1.114 254 L CA -0.125 54.709 54.840 -0.010 0.000 0.804 254 L CB 0.320 42.392 42.059 0.021 0.000 1.146 254 L HN 0.696 nan 8.230 nan 0.000 0.451 255 G N 1.060 109.849 108.800 -0.017 0.000 2.143 255 G HA2 -0.194 3.767 3.960 0.000 0.000 0.249 255 G HA3 -0.194 3.767 3.960 0.000 0.000 0.249 255 G C 0.171 175.052 174.900 -0.031 0.000 0.981 255 G CA -0.035 45.054 45.100 -0.018 0.000 0.665 255 G HN 0.953 nan 8.290 nan 0.000 0.528 256 A N 0.164 122.955 122.820 -0.049 0.000 2.328 256 A HA 0.646 4.966 4.320 0.000 0.000 0.284 256 A C 0.585 178.144 177.584 -0.043 0.000 1.160 256 A CA 0.383 52.383 52.037 -0.061 0.000 0.818 256 A CB 0.453 19.392 19.000 -0.101 0.000 1.087 256 A HN 0.444 nan 8.150 nan 0.000 0.504 257 D N 2.296 122.673 120.400 -0.038 0.000 2.169 257 D HA 0.316 4.956 4.640 0.000 0.000 0.253 257 D C -1.616 174.662 176.300 -0.035 0.000 1.257 257 D CA -0.173 53.809 54.000 -0.030 0.000 0.976 257 D CB -0.834 39.950 40.800 -0.027 0.000 1.195 257 D HN 0.454 nan 8.370 nan 0.000 0.534 262 D N 1.150 121.510 120.400 -0.066 0.000 2.230 262 D HA -0.217 4.423 4.640 0.000 0.000 0.189 262 D C 2.135 178.380 176.300 -0.092 0.000 1.006 262 D CA 2.574 56.534 54.000 -0.067 0.000 0.853 262 D CB -0.146 40.619 40.800 -0.060 0.000 0.959 262 D HN 0.688 nan 8.370 nan 0.000 0.449 263 A N 0.774 123.523 122.820 -0.118 0.000 1.969 263 A HA -0.155 4.165 4.320 0.000 0.000 0.218 263 A C 2.232 179.689 177.584 -0.213 0.000 1.169 263 A CA 1.042 52.973 52.037 -0.178 0.000 0.635 263 A CB -0.327 18.560 19.000 -0.188 0.000 0.810 263 A HN 0.117 nan 8.150 nan 0.000 0.445 264 R N -0.636 119.764 120.500 -0.166 0.000 2.096 264 R HA -0.159 4.181 4.340 0.000 0.000 0.240 264 R C 2.306 178.537 176.300 -0.115 0.000 1.139 264 R CA 1.765 57.768 56.100 -0.162 0.000 0.952 264 R CB -0.452 29.765 30.300 -0.138 0.000 0.854 264 R HN 0.582 nan 8.270 nan 0.000 0.436 265 Q N 0.423 120.178 119.800 -0.074 0.000 2.079 265 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 265 Q C 1.984 178.004 176.000 0.033 0.000 0.974 265 Q CA 1.388 57.195 55.803 0.007 0.000 0.840 265 Q CB -0.053 28.683 28.738 -0.003 0.000 0.898 265 Q HN 0.437 nan 8.270 nan 0.000 0.430 266 Q N -0.015 119.753 119.800 -0.054 0.000 2.084 266 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 266 Q C 2.046 177.997 176.000 -0.082 0.000 0.978 266 Q CA 1.062 56.828 55.803 -0.062 0.000 0.844 266 Q CB 0.122 28.790 28.738 -0.118 0.000 0.898 266 Q HN 0.251 nan 8.270 nan 0.000 0.426 267 R N -0.558 119.792 120.500 -0.250 0.000 2.073 267 R HA -0.159 4.181 4.340 0.000 0.000 0.234 267 R C 2.195 178.493 176.300 -0.002 0.000 1.134 267 R CA 1.522 57.404 56.100 -0.363 0.000 0.952 267 R CB -0.473 29.419 30.300 -0.679 0.000 0.850 267 R HN 0.281 nan 8.270 nan 0.000 0.433 268 F N 1.560 121.426 119.950 -0.141 0.000 2.102 268 F HA -0.176 4.351 4.527 0.000 0.000 0.298 268 F C 2.316 178.172 175.800 0.092 0.000 1.105 268 F CA 1.345 59.312 58.000 -0.055 0.000 1.239 268 F CB -0.564 38.394 39.000 -0.069 0.000 0.991 268 F HN -0.002 nan 8.300 nan 0.000 0.474 269 A N -0.486 122.349 122.820 0.026 0.000 1.892 269 A HA -0.338 3.982 4.320 0.000 0.000 0.218 269 A C 2.097 179.688 177.584 0.012 0.000 1.188 269 A CA 2.208 54.227 52.037 -0.030 0.000 0.631 269 A CB -1.596 17.441 19.000 0.062 0.000 0.822 269 A HN 0.682 nan 8.150 nan 0.000 0.447 270 H N -1.734 117.372 119.070 0.060 0.000 2.289 270 H HA -0.193 4.363 4.556 0.000 0.000 0.296 270 H C 1.677 177.108 175.328 0.173 0.000 1.091 270 H CA 2.482 58.637 56.048 0.179 0.000 1.274 270 H CB -0.343 29.635 29.762 0.359 0.000 1.364 270 H HN 0.418 nan 8.280 nan 0.000 0.490 271 F N 0.401 120.302 119.950 -0.081 0.000 2.134 271 F HA -0.186 4.341 4.527 0.000 0.000 0.299 271 F C 2.933 178.539 175.800 -0.324 0.000 1.097 271 F CA 1.790 59.633 58.000 -0.261 0.000 1.264 271 F CB -1.120 37.745 39.000 -0.224 0.000 1.001 271 F HN 0.429 nan 8.300 nan 0.000 0.479 272 T N -2.834 111.587 114.554 -0.222 0.000 2.867 272 T HA -0.142 4.208 4.350 0.000 0.000 0.268 272 T C 1.736 176.359 174.700 -0.128 0.000 1.057 272 T CA 1.386 63.357 62.100 -0.215 0.000 1.136 272 T CB -0.470 68.206 68.868 -0.321 0.000 0.874 272 T HN 0.331 nan 8.240 nan 0.000 0.466 273 E N 1.116 121.241 120.200 -0.126 0.000 2.072 273 E HA 0.032 4.382 4.350 0.000 0.000 0.191 273 E C 2.212 178.759 176.600 -0.089 0.000 0.985 273 E CA 0.984 57.332 56.400 -0.086 0.000 0.801 273 E CB -0.317 29.349 29.700 -0.056 0.000 0.750 273 E HN 0.500 nan 8.360 nan 0.000 0.452 274 L N 0.488 121.606 121.223 -0.176 0.000 2.093 274 L HA -0.125 4.215 4.340 0.000 0.000 0.208 274 L C 2.580 179.373 176.870 -0.129 0.000 1.085 274 L CA 0.832 55.591 54.840 -0.134 0.000 0.755 274 L CB -0.504 41.325 42.059 -0.383 0.000 0.904 274 L HN 0.129 nan 8.230 nan 0.000 0.435 275 A N 0.511 123.225 122.820 -0.176 0.000 1.898 275 A HA -0.151 4.169 4.320 0.000 0.000 0.216 275 A C 2.243 179.821 177.584 -0.010 0.000 1.181 275 A CA 1.339 53.339 52.037 -0.062 0.000 0.620 275 A CB -0.575 18.467 19.000 0.071 0.000 0.819 275 A HN 0.323 nan 8.150 nan 0.000 0.442 276 I N -0.421 120.129 120.570 -0.034 0.000 2.163 276 I HA -0.281 3.889 4.170 0.000 0.000 0.243 276 I C 2.314 178.424 176.117 -0.011 0.000 1.085 276 I CA 1.433 62.706 61.300 -0.044 0.000 1.347 276 I CB -0.311 37.664 38.000 -0.042 0.000 1.044 276 I HN 0.309 nan 8.210 nan 0.000 0.408 277 I N -0.292 120.293 120.570 0.026 0.000 2.208 277 I HA -0.331 3.839 4.170 0.000 0.000 0.245 277 I C 2.747 178.908 176.117 0.074 0.000 1.097 277 I CA 1.357 62.689 61.300 0.054 0.000 1.363 277 I CB -0.308 37.748 38.000 0.094 0.000 1.051 277 I HN 0.163 nan 8.210 nan 0.000 0.413 278 S N 0.094 115.875 115.700 0.136 0.000 2.368 278 S HA -0.139 4.331 4.470 0.000 0.000 0.225 278 S C 2.111 176.747 174.600 0.059 0.000 1.030 278 S CA 1.215 59.510 58.200 0.158 0.000 0.999 278 S CB -0.177 63.170 63.200 0.246 0.000 0.844 278 S HN 0.223 nan 8.310 nan 0.000 0.459 279 V N 1.848 121.772 119.914 0.016 0.000 2.332 279 V HA -0.248 3.872 4.120 0.000 0.000 0.248 279 V C 2.491 178.569 176.094 -0.028 0.000 1.055 279 V CA 2.111 64.388 62.300 -0.038 0.000 1.038 279 V CB -0.797 30.947 31.823 -0.131 0.000 0.651 279 V HN 0.568 nan 8.190 nan 0.000 0.450 280 Q N -0.482 119.307 119.800 -0.018 0.000 2.083 280 Q HA -0.191 4.150 4.340 0.000 0.000 0.198 280 Q C 2.249 178.249 176.000 -0.000 0.000 0.969 280 Q CA 1.518 57.314 55.803 -0.012 0.000 0.838 280 Q CB -0.198 28.534 28.738 -0.010 0.000 0.900 280 Q HN 0.698 nan 8.270 nan 0.000 0.436 281 E N 0.699 120.902 120.200 0.006 0.000 2.153 281 E HA -0.153 4.197 4.350 0.000 0.000 0.194 281 E C 1.932 178.546 176.600 0.023 0.000 0.988 281 E CA 0.801 57.205 56.400 0.007 0.000 0.811 281 E CB -0.044 29.646 29.700 -0.017 0.000 0.746 281 E HN 0.372 nan 8.360 nan 0.000 0.466 282 I N 0.513 121.087 120.570 0.007 0.000 2.286 282 I HA -0.224 3.947 4.170 0.000 0.000 0.245 282 I C 2.324 178.444 176.117 0.004 0.000 1.104 282 I CA 0.585 61.890 61.300 0.009 0.000 1.397 282 I CB -0.107 37.888 38.000 -0.009 0.000 1.072 282 I HN -0.022 nan 8.210 nan 0.000 0.417 283 V N 0.969 120.874 119.914 -0.015 0.000 2.287 283 V HA -0.324 3.796 4.120 0.000 0.000 0.248 283 V C 2.076 178.148 176.094 -0.036 0.000 1.053 283 V CA 2.126 64.408 62.300 -0.031 0.000 1.027 283 V CB -0.642 31.175 31.823 -0.009 0.000 0.646 283 V HN 0.409 nan 8.190 nan 0.000 0.447 284 D N -0.737 119.662 120.400 -0.001 0.000 2.117 284 D HA -0.167 4.473 4.640 0.000 0.000 0.197 284 D C 1.872 178.171 176.300 -0.003 0.000 0.987 284 D CA 1.201 55.203 54.000 0.004 0.000 0.829 284 D CB -0.358 40.454 40.800 0.020 0.000 0.961 284 D HN 0.439 nan 8.370 nan 0.000 0.460 285 F N 1.789 121.666 119.950 -0.121 0.000 2.095 285 F HA -0.191 4.336 4.527 0.000 0.000 0.298 285 F C 2.216 177.880 175.800 -0.227 0.000 1.104 285 F CA 1.681 59.593 58.000 -0.147 0.000 1.232 285 F CB -0.343 38.566 39.000 -0.151 0.000 0.987 285 F HN -0.053 nan 8.300 nan 0.000 0.475 286 A N 0.301 122.916 122.820 -0.341 0.000 1.930 286 A HA -0.173 4.147 4.320 0.000 0.000 0.217 286 A C 2.209 179.363 177.584 -0.717 0.000 1.175 286 A CA 1.553 53.120 52.037 -0.784 0.000 0.627 286 A CB -0.668 17.684 19.000 -1.078 0.000 0.815 286 A HN 0.437 nan 8.150 nan 0.000 0.443 287 K N -0.205 119.998 120.400 -0.328 0.000 2.281 287 K HA -0.157 4.163 4.320 0.000 0.000 0.203 287 K C 1.725 178.293 176.600 -0.054 0.000 1.046 287 K CA 1.328 57.593 56.287 -0.037 0.000 0.938 287 K CB -0.131 32.380 32.500 0.018 0.000 0.737 287 K HN 0.627 nan 8.250 nan 0.000 0.458 288 Q N 0.464 120.146 119.800 -0.197 0.000 2.408 288 Q HA 0.052 4.392 4.340 0.000 0.000 0.205 288 Q C 0.288 176.166 176.000 -0.204 0.000 0.919 288 Q CA 0.205 55.897 55.803 -0.184 0.000 0.932 288 Q CB 0.448 29.042 28.738 -0.240 0.000 1.058 288 Q HN 0.040 nan 8.270 nan 0.000 0.517 289 V N 4.006 123.751 119.914 -0.281 0.000 2.521 289 V HA 0.086 4.207 4.120 0.000 0.000 0.286 289 V C -2.126 174.055 176.094 0.145 0.000 1.034 289 V CA -1.289 60.932 62.300 -0.131 0.000 1.045 289 V CB 0.337 32.028 31.823 -0.220 0.000 0.974 289 V HN 0.062 nan 8.190 nan 0.000 0.480 290 P HA 0.248 nan 4.420 nan 0.000 0.264 290 P C 0.994 178.431 177.300 0.227 0.000 1.193 290 P CA 1.312 64.516 63.100 0.174 0.000 0.763 290 P CB 0.660 32.443 31.700 0.139 0.000 0.810 291 G N 2.475 111.375 108.800 0.166 0.000 2.268 291 G HA2 -0.388 3.572 3.960 0.000 0.000 0.240 291 G HA3 -0.388 3.572 3.960 0.000 0.000 0.240 291 G C 0.924 175.942 174.900 0.197 0.000 1.010 291 G CA 0.219 45.390 45.100 0.119 0.000 0.618 291 G HN 0.483 nan 8.290 nan 0.000 0.516 292 F N 1.456 121.549 119.950 0.239 0.000 2.065 292 F HA 0.074 4.601 4.527 0.000 0.000 0.298 292 F C 2.539 178.413 175.800 0.124 0.000 1.112 292 F CA 2.470 60.624 58.000 0.256 0.000 1.212 292 F CB -0.303 38.803 39.000 0.176 0.000 0.975 292 F HN 0.202 nan 8.300 nan 0.000 0.476 293 L N -0.403 120.920 121.223 0.167 0.000 2.456 293 L HA -0.162 4.178 4.340 0.000 0.000 0.224 293 L C 1.833 178.688 176.870 -0.025 0.000 1.148 293 L CA 0.649 55.521 54.840 0.053 0.000 0.825 293 L CB -0.492 41.634 42.059 0.111 0.000 0.937 293 L HN 0.206 nan 8.230 nan 0.000 0.450 294 Q N -0.531 119.258 119.800 -0.018 0.000 2.424 294 Q HA 0.142 4.482 4.340 0.000 0.000 0.204 294 Q C 0.386 176.345 176.000 -0.068 0.000 0.933 294 Q CA 0.270 56.054 55.803 -0.032 0.000 0.929 294 Q CB 0.125 28.856 28.738 -0.012 0.000 1.037 294 Q HN 0.398 nan 8.270 nan 0.000 0.511 295 L N 0.442 121.591 121.223 -0.122 0.000 2.467 295 L HA 0.147 4.487 4.340 0.000 0.000 0.270 295 L C 0.964 177.755 176.870 -0.132 0.000 1.205 295 L CA -0.363 54.392 54.840 -0.142 0.000 0.828 295 L CB 0.123 42.047 42.059 -0.224 0.000 1.101 295 L HN 0.178 nan 8.230 nan 0.000 0.479 296 G N 1.002 109.747 108.800 -0.090 0.000 2.414 296 G HA2 -0.022 3.939 3.960 0.000 0.000 0.236 296 G HA3 -0.022 3.939 3.960 0.000 0.000 0.236 296 G C 0.822 175.669 174.900 -0.089 0.000 1.293 296 G CA -0.233 44.825 45.100 -0.069 0.000 0.869 296 G HN 0.850 nan 8.290 nan 0.000 0.556 297 R N 0.926 121.387 120.500 -0.065 0.000 2.105 297 R HA -0.116 4.224 4.340 0.000 0.000 0.239 297 R C 2.231 178.507 176.300 -0.041 0.000 1.135 297 R CA 1.954 58.019 56.100 -0.058 0.000 0.967 297 R CB -0.122 30.162 30.300 -0.027 0.000 0.861 297 R HN 0.798 nan 8.270 nan 0.000 0.442 298 E N -0.159 120.025 120.200 -0.027 0.000 2.110 298 E HA -0.177 4.173 4.350 0.000 0.000 0.193 298 E C 1.425 178.019 176.600 -0.010 0.000 0.988 298 E CA 1.342 57.735 56.400 -0.011 0.000 0.804 298 E CB 0.023 29.720 29.700 -0.005 0.000 0.745 298 E HN 0.372 nan 8.360 nan 0.000 0.458 299 D N 0.445 120.827 120.400 -0.029 0.000 2.144 299 D HA -0.120 4.520 4.640 0.000 0.000 0.200 299 D C 1.894 178.168 176.300 -0.044 0.000 0.978 299 D CA 0.828 54.813 54.000 -0.025 0.000 0.833 299 D CB -0.091 40.687 40.800 -0.036 0.000 0.961 299 D HN 0.188 nan 8.370 nan 0.000 0.470 300 Q N 0.084 119.800 119.800 -0.139 0.000 2.061 300 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 300 Q C 2.399 178.457 176.000 0.097 0.000 0.984 300 Q CA 0.927 56.612 55.803 -0.198 0.000 0.846 300 Q CB -0.075 28.471 28.738 -0.319 0.000 0.902 300 Q HN 0.343 nan 8.270 nan 0.000 0.421 301 I N 0.509 121.114 120.570 0.057 0.000 2.226 301 I HA -0.295 3.875 4.170 0.000 0.000 0.245 301 I C 2.395 178.559 176.117 0.077 0.000 1.100 301 I CA 1.016 62.360 61.300 0.074 0.000 1.374 301 I CB -0.369 37.654 38.000 0.038 0.000 1.057 301 I HN 0.194 nan 8.210 nan 0.000 0.413 302 A N 0.723 123.581 122.820 0.063 0.000 1.930 302 A HA -0.129 4.191 4.320 0.000 0.000 0.217 302 A C 2.273 179.913 177.584 0.093 0.000 1.175 302 A CA 1.273 53.350 52.037 0.067 0.000 0.627 302 A CB -0.725 18.306 19.000 0.052 0.000 0.815 302 A HN 0.378 nan 8.150 nan 0.000 0.443 303 L N -0.829 120.468 121.223 0.123 0.000 2.056 303 L HA -0.141 4.199 4.340 0.000 0.000 0.207 303 L C 2.540 179.494 176.870 0.140 0.000 1.078 303 L CA 0.970 55.901 54.840 0.152 0.000 0.749 303 L CB -0.543 41.655 42.059 0.232 0.000 0.901 303 L HN 0.347 nan 8.230 nan 0.000 0.433 304 L N -0.429 120.892 121.223 0.162 0.000 2.093 304 L HA -0.190 4.150 4.340 0.000 0.000 0.208 304 L C 2.697 179.618 176.870 0.085 0.000 1.085 304 L CA 1.202 56.105 54.840 0.106 0.000 0.755 304 L CB -0.435 41.692 42.059 0.113 0.000 0.904 304 L HN 0.207 nan 8.230 nan 0.000 0.435 305 K N -0.082 120.368 120.400 0.084 0.000 2.103 305 K HA -0.181 4.139 4.320 0.000 0.000 0.207 305 K C 2.080 178.768 176.600 0.147 0.000 1.048 305 K CA 1.564 57.901 56.287 0.083 0.000 0.930 305 K CB -0.133 32.409 32.500 0.071 0.000 0.716 305 K HN 0.322 nan 8.250 nan 0.000 0.444 306 A N 0.845 123.742 122.820 0.128 0.000 1.943 306 A HA -0.062 4.258 4.320 0.000 0.000 0.213 306 A C 2.088 179.747 177.584 0.125 0.000 1.181 306 A CA 1.307 53.421 52.037 0.130 0.000 0.653 306 A CB -0.182 18.877 19.000 0.098 0.000 0.833 306 A HN 0.340 nan 8.150 nan 0.000 0.451 307 S N -1.140 114.621 115.700 0.102 0.000 2.470 307 S HA -0.077 4.393 4.470 0.000 0.000 0.225 307 S C 1.736 176.388 174.600 0.087 0.000 1.006 307 S CA 1.404 59.648 58.200 0.073 0.000 0.934 307 S CB -0.799 62.421 63.200 0.034 0.000 0.778 307 S HN 0.392 nan 8.310 nan 0.000 0.517 308 T N 2.924 117.559 114.554 0.136 0.000 2.635 308 T HA -0.056 4.294 4.350 0.000 0.000 0.267 308 T C 1.608 176.429 174.700 0.202 0.000 1.040 308 T CA 1.691 63.889 62.100 0.162 0.000 1.156 308 T CB -0.532 68.443 68.868 0.178 0.000 0.863 308 T HN 0.394 nan 8.240 nan 0.000 0.430 309 I N 1.226 121.955 120.570 0.265 0.000 2.394 309 I HA -0.085 4.085 4.170 0.000 0.000 0.251 309 I C 2.170 178.283 176.117 -0.007 0.000 1.136 309 I CA 1.416 62.762 61.300 0.076 0.000 1.425 309 I CB -0.357 37.551 38.000 -0.153 0.000 1.079 309 I HN 0.296 nan 8.210 nan 0.000 0.425 310 E N 0.148 120.359 120.200 0.018 0.000 2.072 310 E HA -0.173 4.177 4.350 0.000 0.000 0.191 310 E C 2.308 178.911 176.600 0.006 0.000 0.985 310 E CA 1.508 57.898 56.400 -0.017 0.000 0.801 310 E CB -0.177 29.520 29.700 -0.005 0.000 0.750 310 E HN 0.511 nan 8.360 nan 0.000 0.452 311 I N 0.776 121.358 120.570 0.020 0.000 2.252 311 I HA -0.278 3.892 4.170 0.000 0.000 0.245 311 I C 2.452 178.579 176.117 0.017 0.000 1.102 311 I CA 1.084 62.388 61.300 0.007 0.000 1.385 311 I CB -0.150 37.833 38.000 -0.028 0.000 1.064 311 I HN 0.130 nan 8.210 nan 0.000 0.414 312 M N -0.079 119.538 119.600 0.030 0.000 2.159 312 M HA -0.213 4.267 4.480 0.000 0.000 0.263 312 M C 2.283 178.594 176.300 0.017 0.000 1.063 312 M CA 1.830 57.151 55.300 0.035 0.000 1.110 312 M CB -0.315 32.300 32.600 0.023 0.000 1.374 312 M HN 0.227 nan 8.290 nan 0.000 0.411 313 L N -0.529 120.691 121.223 -0.005 0.000 2.093 313 L HA -0.202 4.138 4.340 0.000 0.000 0.208 313 L C 2.300 179.277 176.870 0.179 0.000 1.085 313 L CA 0.503 55.342 54.840 -0.000 0.000 0.755 313 L CB -0.503 41.456 42.059 -0.168 0.000 0.904 313 L HN 0.256 nan 8.230 nan 0.000 0.435 314 L N -0.323 121.019 121.223 0.200 0.000 2.042 314 L HA -0.205 4.135 4.340 0.000 0.000 0.210 314 L C 2.690 179.618 176.870 0.096 0.000 1.076 314 L CA 1.735 56.744 54.840 0.282 0.000 0.749 314 L CB -1.116 41.088 42.059 0.242 0.000 0.893 314 L HN 0.284 nan 8.230 nan 0.000 0.432 315 E N -1.001 119.206 120.200 0.011 0.000 2.106 315 E HA -0.123 4.227 4.350 0.000 0.000 0.192 315 E C 2.087 178.688 176.600 0.002 0.000 0.984 315 E CA 1.356 57.717 56.400 -0.065 0.000 0.806 315 E CB -0.259 29.439 29.700 -0.002 0.000 0.750 315 E HN 0.443 nan 8.360 nan 0.000 0.458 316 T N 1.485 116.077 114.554 0.064 0.000 2.652 316 T HA -0.177 4.173 4.350 0.000 0.000 0.267 316 T C 1.961 176.677 174.700 0.027 0.000 1.039 316 T CA 1.872 64.007 62.100 0.058 0.000 1.153 316 T CB -0.308 68.561 68.868 0.002 0.000 0.863 316 T HN 0.291 nan 8.240 nan 0.000 0.428 317 A N 1.596 124.443 122.820 0.045 0.000 1.908 317 A HA -0.162 4.158 4.320 0.000 0.000 0.218 317 A C 2.270 179.875 177.584 0.036 0.000 1.181 317 A CA 2.058 54.107 52.037 0.020 0.000 0.627 317 A CB -0.668 18.332 19.000 0.000 0.000 0.818 317 A HN 0.477 nan 8.150 nan 0.000 0.445 318 R N -0.663 119.775 120.500 -0.103 0.000 2.152 318 R HA -0.067 4.273 4.340 0.000 0.000 0.232 318 R C 1.763 177.982 176.300 -0.135 0.000 1.117 318 R CA 1.535 57.436 56.100 -0.331 0.000 0.981 318 R CB -0.141 29.627 30.300 -0.887 0.000 0.870 318 R HN 0.457 nan 8.270 nan 0.000 0.451 319 R N -0.875 119.593 120.500 -0.052 0.000 2.334 319 R HA 0.028 4.368 4.340 0.000 0.000 0.216 319 R C -0.493 175.843 176.300 0.061 0.000 0.905 319 R CA -0.324 55.775 56.100 -0.003 0.000 1.064 319 R CB 0.266 30.582 30.300 0.028 0.000 1.046 319 R HN 0.117 nan 8.270 nan 0.000 0.508 320 Y N 1.615 121.892 120.300 -0.037 0.000 2.526 320 Y HA 0.065 4.615 4.550 0.000 0.000 0.330 320 Y C -0.286 175.628 175.900 0.025 0.000 1.156 320 Y CA -0.546 57.540 58.100 -0.023 0.000 1.419 320 Y CB 0.342 38.757 38.460 -0.075 0.000 1.250 320 Y HN -0.104 nan 8.280 nan 0.000 0.540 321 N N 4.356 122.672 118.700 -0.641 0.000 2.446 321 N HA 0.059 4.799 4.740 0.000 0.000 0.265 321 N C -0.011 175.031 175.510 -0.779 0.000 0.975 321 N CA -0.306 52.440 53.050 -0.507 0.000 0.928 321 N CB 0.531 38.881 38.487 -0.228 0.000 1.160 321 N HN 0.935 nan 8.380 nan 0.000 0.495 322 H N 3.046 121.740 119.070 -0.627 0.000 2.502 322 H HA 0.146 4.702 4.556 0.000 0.000 0.283 322 H C 0.911 176.157 175.328 -0.138 0.000 1.015 322 H CA 1.523 57.372 56.048 -0.332 0.000 1.298 322 H CB 0.633 30.395 29.762 -0.001 0.000 1.411 322 H HN 0.688 nan 8.280 nan 0.000 0.556 323 E N -0.816 119.277 120.200 -0.178 0.000 2.031 323 E HA -0.145 4.205 4.350 0.000 0.000 0.193 323 E C 1.883 178.394 176.600 -0.148 0.000 0.994 323 E CA 1.937 58.239 56.400 -0.163 0.000 0.800 323 E CB 0.026 29.668 29.700 -0.098 0.000 0.752 323 E HN 0.631 nan 8.360 nan 0.000 0.447 324 T N -2.221 112.256 114.554 -0.128 0.000 3.065 324 T HA 0.056 4.406 4.350 0.000 0.000 0.252 324 T C 0.297 174.979 174.700 -0.031 0.000 1.099 324 T CA 0.231 62.287 62.100 -0.073 0.000 1.063 324 T CB -0.004 68.830 68.868 -0.056 0.000 0.948 324 T HN 0.174 nan 8.240 nan 0.000 0.506 325 E N -0.192 119.975 120.200 -0.056 0.000 2.476 325 E HA -0.163 4.187 4.350 0.000 0.000 0.251 325 E C -0.672 176.117 176.600 0.314 0.000 1.130 325 E CA 0.109 56.604 56.400 0.159 0.000 0.736 325 E CB -2.542 27.277 29.700 0.199 0.000 1.298 325 E HN 0.600 nan 8.360 nan 0.000 0.400 326 C N -0.016 119.368 119.300 0.140 0.000 2.614 326 C HA 0.692 5.152 4.460 0.000 0.000 0.320 326 C C 0.450 175.567 174.990 0.211 0.000 1.200 326 C CA -0.771 58.399 59.018 0.254 0.000 1.700 326 C CB 0.967 28.778 27.740 0.118 0.000 2.275 326 C HN 0.302 nan 8.230 nan 0.000 0.492 327 I N 1.682 122.449 120.570 0.328 0.000 2.359 327 I HA 0.309 4.479 4.170 0.000 0.000 0.294 327 I C 0.578 176.869 176.117 0.289 0.000 0.987 327 I CA 0.664 62.128 61.300 0.273 0.000 1.225 327 I CB 1.648 39.809 38.000 0.269 0.000 1.366 327 I HN 0.646 nan 8.210 nan 0.000 0.466 328 T N 6.205 120.880 114.554 0.201 0.000 2.909 328 T HA 0.474 4.824 4.350 0.000 0.000 0.289 328 T C -0.859 174.034 174.700 0.321 0.000 1.005 328 T CA -0.038 62.182 62.100 0.199 0.000 1.084 328 T CB 0.562 69.470 68.868 0.067 0.000 0.975 328 T HN 0.256 nan 8.240 nan 0.000 0.509 329 F N 1.426 121.485 119.950 0.183 0.000 2.631 329 F HA 0.504 5.032 4.527 0.000 0.000 0.308 329 F C 0.301 176.135 175.800 0.057 0.000 1.097 329 F CA -0.973 57.092 58.000 0.108 0.000 0.952 329 F CB 0.902 39.962 39.000 0.100 0.000 1.307 329 F HN 0.607 nan 8.300 nan 0.000 0.450 330 L N 4.285 125.092 121.223 -0.694 0.000 3.742 330 L HA -0.222 4.118 4.340 0.000 0.000 0.431 330 L C 1.149 177.852 176.870 -0.279 0.000 1.220 330 L CA 1.867 56.435 54.840 -0.453 0.000 0.863 330 L CB -2.850 39.050 42.059 -0.264 0.000 1.751 330 L HN 1.035 nan 8.230 nan 0.000 0.922 331 K N -2.739 117.528 120.400 -0.222 0.000 8.712 331 K HA -0.229 4.091 4.320 0.000 0.000 0.497 331 K C 1.040 177.583 176.600 -0.095 0.000 0.366 331 K CA 1.919 58.116 56.287 -0.150 0.000 1.961 331 K CB -1.526 30.929 32.500 -0.075 0.000 0.668 331 K HN 0.853 nan 8.250 nan 0.000 0.977 332 D N -0.775 119.564 120.400 -0.102 0.000 2.454 332 D HA 0.209 4.849 4.640 0.000 0.000 0.219 332 D C 0.433 176.824 176.300 0.151 0.000 1.081 332 D CA 0.033 54.036 54.000 0.004 0.000 0.867 332 D CB 0.389 41.209 40.800 0.034 0.000 1.054 332 D HN 0.120 nan 8.370 nan 0.000 0.500 333 F N 2.012 121.986 119.950 0.039 0.000 2.443 333 F HA 0.165 4.692 4.527 0.000 0.000 0.353 333 F C 1.144 176.811 175.800 -0.221 0.000 1.101 333 F CA -0.210 57.753 58.000 -0.062 0.000 1.226 333 F CB 1.157 40.268 39.000 0.186 0.000 1.140 333 F HN -0.244 nan 8.300 nan 0.000 0.557 334 T N 0.167 114.484 114.554 -0.394 0.000 2.906 334 T HA 0.598 4.948 4.350 0.000 0.000 0.295 334 T C -1.371 172.806 174.700 -0.873 0.000 1.061 334 T CA -0.841 61.010 62.100 -0.414 0.000 1.000 334 T CB 1.763 70.555 68.868 -0.126 0.000 1.103 334 T HN 0.361 nan 8.240 nan 0.000 0.486 335 Y N 0.736 121.094 120.300 0.096 0.000 2.406 335 Y HA 0.596 5.146 4.550 0.000 0.000 0.340 335 Y C 0.667 176.795 175.900 0.380 0.000 0.975 335 Y CA -1.013 57.184 58.100 0.162 0.000 1.056 335 Y CB 2.215 40.804 38.460 0.214 0.000 1.210 335 Y HN 1.011 nan 8.280 nan 0.000 0.448 336 S N 1.414 117.357 115.700 0.405 0.000 2.693 336 S HA 0.382 4.852 4.470 0.000 0.000 0.276 336 S C 0.930 175.711 174.600 0.303 0.000 1.192 336 S CA -0.844 57.548 58.200 0.321 0.000 0.994 336 S CB 1.603 64.893 63.200 0.151 0.000 1.012 336 S HN 0.781 nan 8.310 nan 0.000 0.550 337 K N 0.252 120.503 120.400 -0.249 0.000 2.074 337 K HA -0.169 4.151 4.320 0.000 0.000 0.209 337 K C 1.177 177.786 176.600 0.014 0.000 1.048 337 K CA 2.101 58.061 56.287 -0.545 0.000 0.926 337 K CB -0.352 31.704 32.500 -0.740 0.000 0.713 337 K HN 0.597 nan 8.250 nan 0.000 0.444 338 D N 0.564 121.015 120.400 0.085 0.000 2.183 338 D HA -0.105 4.535 4.640 0.000 0.000 0.203 338 D C 1.410 177.905 176.300 0.326 0.000 0.969 338 D CA 0.917 55.033 54.000 0.193 0.000 0.842 338 D CB -0.184 40.697 40.800 0.135 0.000 0.957 338 D HN 0.132 nan 8.370 nan 0.000 0.484 339 D N -0.194 120.442 120.400 0.395 0.000 2.117 339 D HA -0.133 4.507 4.640 0.000 0.000 0.197 339 D C 1.896 178.518 176.300 0.537 0.000 0.987 339 D CA 0.574 54.892 54.000 0.529 0.000 0.829 339 D CB -0.385 40.656 40.800 0.400 0.000 0.961 339 D HN 0.202 nan 8.370 nan 0.000 0.460 340 F N 0.443 120.619 119.950 0.377 0.000 2.095 340 F HA -0.166 4.361 4.527 0.000 0.000 0.298 340 F C 2.487 178.381 175.800 0.156 0.000 1.104 340 F CA 1.208 59.384 58.000 0.293 0.000 1.232 340 F CB -0.839 38.390 39.000 0.381 0.000 0.987 340 F HN 0.118 nan 8.300 nan 0.000 0.475 341 H N 0.099 119.341 119.070 0.287 0.000 2.421 341 H HA -0.029 4.527 4.556 0.000 0.000 0.298 341 H C 2.250 177.634 175.328 0.094 0.000 1.087 341 H CA 1.648 57.788 56.048 0.154 0.000 1.330 341 H CB -0.037 29.789 29.762 0.107 0.000 1.388 341 H HN 0.074 nan 8.280 nan 0.000 0.526 342 R N -0.539 119.997 120.500 0.060 0.000 2.148 342 R HA 0.100 4.440 4.340 0.000 0.000 0.223 342 R C 1.904 178.120 176.300 -0.140 0.000 1.088 342 R CA 0.759 56.832 56.100 -0.044 0.000 0.985 342 R CB 0.105 30.471 30.300 0.111 0.000 0.880 342 R HN 0.303 nan 8.270 nan 0.000 0.451 343 A N -0.059 122.672 122.820 -0.147 0.000 2.259 343 A HA 0.240 4.560 4.320 0.000 0.000 0.208 343 A C 1.278 178.772 177.584 -0.151 0.000 1.201 343 A CA 0.731 52.600 52.037 -0.281 0.000 0.824 343 A CB -0.124 18.379 19.000 -0.829 0.000 0.838 343 A HN 0.440 nan 8.150 nan 0.000 0.485 344 G N -1.355 107.352 108.800 -0.155 0.000 2.175 344 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 344 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 344 G C 0.190 175.072 174.900 -0.030 0.000 0.982 344 G CA 0.168 45.180 45.100 -0.146 0.000 0.641 344 G HN 0.419 nan 8.290 nan 0.000 0.527 345 L N 0.847 122.126 121.223 0.094 0.000 2.466 345 L HA 0.495 4.835 4.340 0.000 0.000 0.257 345 L C 1.073 178.116 176.870 0.288 0.000 1.189 345 L CA -0.348 54.641 54.840 0.250 0.000 0.813 345 L CB 0.460 42.778 42.059 0.430 0.000 1.118 345 L HN 0.571 nan 8.230 nan 0.000 0.471 346 Q N -0.351 119.627 119.800 0.297 0.000 2.257 346 Q HA 0.314 4.654 4.340 0.000 0.000 0.262 346 Q C 0.315 176.457 176.000 0.238 0.000 0.997 346 Q CA -0.873 55.083 55.803 0.255 0.000 0.873 346 Q CB 2.040 30.884 28.738 0.176 0.000 1.312 346 Q HN 0.322 nan 8.270 nan 0.000 0.450 347 V N 1.516 121.518 119.914 0.148 0.000 2.568 347 V HA -0.259 3.861 4.120 0.000 0.000 0.253 347 V C 1.409 177.564 176.094 0.103 0.000 1.072 347 V CA 2.178 64.525 62.300 0.077 0.000 1.084 347 V CB -0.631 31.190 31.823 -0.004 0.000 0.676 347 V HN 0.773 nan 8.190 nan 0.000 0.469 348 E N -0.953 119.327 120.200 0.134 0.000 2.268 348 E HA -0.139 4.211 4.350 0.000 0.000 0.195 348 E C 1.680 178.416 176.600 0.227 0.000 0.995 348 E CA 0.913 57.396 56.400 0.138 0.000 0.836 348 E CB -0.163 29.603 29.700 0.110 0.000 0.763 348 E HN 0.651 nan 8.360 nan 0.000 0.491 349 F N -0.363 119.633 119.950 0.078 0.000 2.453 349 F HA 0.259 4.786 4.527 0.000 0.000 0.284 349 F C 1.568 177.433 175.800 0.107 0.000 1.065 349 F CA 0.058 58.114 58.000 0.092 0.000 1.411 349 F CB -0.102 38.978 39.000 0.134 0.000 1.131 349 F HN -0.096 nan 8.300 nan 0.000 0.582 350 I N 0.540 121.156 120.570 0.077 0.000 2.179 350 I HA -0.327 3.843 4.170 0.000 0.000 0.242 350 I C 2.012 178.116 176.117 -0.021 0.000 1.088 350 I CA 1.294 62.565 61.300 -0.048 0.000 1.357 350 I CB -0.604 37.414 38.000 0.030 0.000 1.051 350 I HN 0.106 nan 8.210 nan 0.000 0.409 351 N N 0.769 119.470 118.700 0.002 0.000 2.058 351 N HA -0.127 4.613 4.740 0.000 0.000 0.191 351 N C -0.696 174.835 175.510 0.035 0.000 1.037 351 N CA 1.532 54.588 53.050 0.009 0.000 0.848 351 N CB -1.752 36.736 38.487 0.001 0.000 1.021 351 N HN 0.211 nan 8.380 nan 0.000 0.422 352 P HA -0.065 nan 4.420 nan 0.000 0.218 352 P C 1.471 178.764 177.300 -0.010 0.000 1.148 352 P CA 0.869 63.985 63.100 0.027 0.000 0.822 352 P CB 0.066 31.796 31.700 0.051 0.000 0.784 353 I N -2.416 118.086 120.570 -0.113 0.000 2.202 353 I HA -0.238 3.932 4.170 0.000 0.000 0.242 353 I C 1.994 177.985 176.117 -0.210 0.000 1.091 353 I CA 1.469 62.634 61.300 -0.224 0.000 1.368 353 I CB -0.522 37.198 38.000 -0.466 0.000 1.058 353 I HN -0.142 nan 8.210 nan 0.000 0.410 354 F N 0.885 120.682 119.950 -0.254 0.000 2.186 354 F HA -0.188 4.339 4.527 0.000 0.000 0.299 354 F C 2.539 178.179 175.800 -0.267 0.000 1.090 354 F CA 1.389 59.218 58.000 -0.286 0.000 1.307 354 F CB -0.466 38.393 39.000 -0.234 0.000 1.019 354 F HN 0.052 nan 8.300 nan 0.000 0.489 355 E N 0.178 120.380 120.200 0.003 0.000 2.106 355 E HA -0.245 4.105 4.350 0.000 0.000 0.192 355 E C 2.028 178.594 176.600 -0.056 0.000 0.984 355 E CA 1.196 57.577 56.400 -0.032 0.000 0.806 355 E CB -0.712 28.996 29.700 0.015 0.000 0.750 355 E HN 0.351 nan 8.360 nan 0.000 0.458 356 F N 0.443 120.295 119.950 -0.164 0.000 2.171 356 F HA -0.113 4.414 4.527 0.000 0.000 0.300 356 F C 2.181 177.858 175.800 -0.205 0.000 1.090 356 F CA 1.663 59.571 58.000 -0.153 0.000 1.293 356 F CB -0.439 38.484 39.000 -0.128 0.000 1.013 356 F HN -0.026 nan 8.300 nan 0.000 0.486 357 S N 0.561 116.062 115.700 -0.332 0.000 2.368 357 S HA -0.140 4.330 4.470 0.000 0.000 0.224 357 S C 2.019 176.278 174.600 -0.568 0.000 1.029 357 S CA 1.126 59.019 58.200 -0.512 0.000 0.988 357 S CB -0.335 62.428 63.200 -0.728 0.000 0.838 357 S HN 0.381 nan 8.310 nan 0.000 0.462 358 R N 1.177 121.306 120.500 -0.620 0.000 2.083 358 R HA -0.054 4.286 4.340 0.000 0.000 0.237 358 R C 2.621 178.760 176.300 -0.269 0.000 1.137 358 R CA 1.353 57.208 56.100 -0.408 0.000 0.951 358 R CB -0.574 29.550 30.300 -0.293 0.000 0.851 358 R HN 0.418 nan 8.270 nan 0.000 0.434 359 A N 1.022 123.682 122.820 -0.268 0.000 1.902 359 A HA -0.166 4.154 4.320 0.000 0.000 0.217 359 A C 2.169 179.589 177.584 -0.274 0.000 1.181 359 A CA 1.295 53.194 52.037 -0.229 0.000 0.623 359 A CB -0.325 18.554 19.000 -0.202 0.000 0.818 359 A HN 0.123 nan 8.150 nan 0.000 0.443 360 M N -0.781 118.570 119.600 -0.416 0.000 2.108 360 M HA -0.145 4.335 4.480 0.000 0.000 0.261 360 M C 2.245 178.442 176.300 -0.170 0.000 1.066 360 M CA 1.948 57.031 55.300 -0.361 0.000 1.107 360 M CB -1.190 31.130 32.600 -0.465 0.000 1.356 360 M HN 0.622 nan 8.290 nan 0.000 0.406 361 R N 0.443 120.875 120.500 -0.114 0.000 2.091 361 R HA -0.152 4.188 4.340 0.000 0.000 0.238 361 R C 2.154 178.423 176.300 -0.051 0.000 1.136 361 R CA 1.626 57.714 56.100 -0.020 0.000 0.959 361 R CB -0.101 30.232 30.300 0.054 0.000 0.856 361 R HN 0.301 nan 8.270 nan 0.000 0.437 362 R N 0.116 120.560 120.500 -0.093 0.000 2.189 362 R HA -0.038 4.302 4.340 0.000 0.000 0.223 362 R C 2.152 178.415 176.300 -0.061 0.000 1.092 362 R CA 0.949 57.004 56.100 -0.075 0.000 0.989 362 R CB -0.140 30.109 30.300 -0.086 0.000 0.876 362 R HN 0.302 nan 8.270 nan 0.000 0.457 363 L N -0.338 120.836 121.223 -0.082 0.000 2.395 363 L HA 0.073 4.413 4.340 0.000 0.000 0.218 363 L C 0.976 177.817 176.870 -0.048 0.000 1.130 363 L CA 0.498 55.294 54.840 -0.073 0.000 0.826 363 L CB -0.272 41.718 42.059 -0.116 0.000 0.941 363 L HN 0.419 nan 8.230 nan 0.000 0.451 364 G N 1.429 110.209 108.800 -0.033 0.000 2.338 364 G HA2 -0.273 3.687 3.960 0.000 0.000 0.296 364 G HA3 -0.273 3.687 3.960 0.000 0.000 0.296 364 G C 0.176 175.079 174.900 0.006 0.000 1.040 364 G CA -0.136 44.966 45.100 0.002 0.000 1.004 364 G HN 0.211 nan 8.290 nan 0.000 0.509 365 L N 0.389 121.590 121.223 -0.037 0.000 2.456 365 L HA 0.337 4.677 4.340 0.000 0.000 0.272 365 L C 0.969 177.880 176.870 0.069 0.000 1.189 365 L CA -0.042 54.751 54.840 -0.079 0.000 0.846 365 L CB 0.356 42.151 42.059 -0.441 0.000 1.111 365 L HN 0.577 nan 8.230 nan 0.000 0.475 366 D N 0.069 120.517 120.400 0.080 0.000 2.549 366 D HA 0.120 4.760 4.640 0.000 0.000 0.270 366 D C 0.350 176.736 176.300 0.144 0.000 1.181 366 D CA -0.615 53.458 54.000 0.121 0.000 1.070 366 D CB 0.604 41.477 40.800 0.123 0.000 1.154 366 D HN 0.314 nan 8.370 nan 0.000 0.602 367 D N -0.538 119.922 120.400 0.100 0.000 2.149 367 D HA -0.123 4.517 4.640 0.000 0.000 0.198 367 D C 1.940 178.256 176.300 0.027 0.000 0.990 367 D CA 2.086 56.130 54.000 0.073 0.000 0.839 367 D CB -0.599 40.216 40.800 0.025 0.000 0.948 367 D HN 0.518 nan 8.370 nan 0.000 0.460 368 A N 0.945 123.727 122.820 -0.063 0.000 1.877 368 A HA -0.211 4.109 4.320 0.000 0.000 0.216 368 A C 2.106 179.530 177.584 -0.266 0.000 1.186 368 A CA 1.564 53.468 52.037 -0.221 0.000 0.620 368 A CB -0.550 18.158 19.000 -0.487 0.000 0.822 368 A HN 0.200 nan 8.150 nan 0.000 0.443 369 E N -1.396 118.641 120.200 -0.272 0.000 2.051 369 E HA -0.210 4.140 4.350 0.000 0.000 0.192 369 E C 1.859 178.386 176.600 -0.122 0.000 0.991 369 E CA 1.555 57.836 56.400 -0.199 0.000 0.799 369 E CB -0.340 29.274 29.700 -0.143 0.000 0.748 369 E HN 0.787 nan 8.360 nan 0.000 0.449 370 Y N 0.579 120.836 120.300 -0.072 0.000 2.165 370 Y HA -0.268 4.282 4.550 0.000 0.000 0.286 370 Y C 2.448 178.304 175.900 -0.074 0.000 1.155 370 Y CA 1.097 59.159 58.100 -0.064 0.000 1.164 370 Y CB -0.214 38.203 38.460 -0.072 0.000 0.978 370 Y HN 0.076 nan 8.280 nan 0.000 0.513 371 A N -0.069 122.804 122.820 0.088 0.000 1.902 371 A HA -0.179 4.141 4.320 0.000 0.000 0.217 371 A C 2.205 179.817 177.584 0.047 0.000 1.181 371 A CA 1.593 53.658 52.037 0.046 0.000 0.623 371 A CB -1.070 17.967 19.000 0.061 0.000 0.818 371 A HN 0.486 nan 8.150 nan 0.000 0.443 372 L N -1.283 119.959 121.223 0.032 0.000 2.046 372 L HA -0.172 4.168 4.340 0.000 0.000 0.208 372 L C 2.531 179.431 176.870 0.049 0.000 1.077 372 L CA 0.936 55.815 54.840 0.066 0.000 0.747 372 L CB -0.435 41.667 42.059 0.071 0.000 0.896 372 L HN 0.381 nan 8.230 nan 0.000 0.432 373 L N -0.133 121.107 121.223 0.029 0.000 2.083 373 L HA -0.181 4.159 4.340 0.000 0.000 0.209 373 L C 2.254 179.136 176.870 0.021 0.000 1.083 373 L CA 1.693 56.549 54.840 0.027 0.000 0.752 373 L CB -0.333 41.720 42.059 -0.009 0.000 0.899 373 L HN 0.102 nan 8.230 nan 0.000 0.433 374 I N -1.079 119.497 120.570 0.011 0.000 2.252 374 I HA -0.281 3.889 4.170 0.000 0.000 0.245 374 I C 2.503 178.585 176.117 -0.059 0.000 1.102 374 I CA 1.114 62.400 61.300 -0.024 0.000 1.385 374 I CB -0.469 37.476 38.000 -0.093 0.000 1.064 374 I HN 0.280 nan 8.210 nan 0.000 0.414 375 A N 0.915 123.676 122.820 -0.098 0.000 1.902 375 A HA -0.170 4.150 4.320 0.000 0.000 0.217 375 A C 2.284 179.756 177.584 -0.188 0.000 1.181 375 A CA 1.446 53.296 52.037 -0.311 0.000 0.623 375 A CB -0.817 17.769 19.000 -0.689 0.000 0.818 375 A HN 0.370 nan 8.150 nan 0.000 0.443 376 I N 0.126 120.684 120.570 -0.020 0.000 2.208 376 I HA -0.287 3.883 4.170 0.000 0.000 0.245 376 I C 2.539 178.707 176.117 0.085 0.000 1.097 376 I CA 1.521 62.891 61.300 0.118 0.000 1.363 376 I CB -0.417 37.664 38.000 0.135 0.000 1.051 376 I HN 0.477 nan 8.210 nan 0.000 0.413 377 N N 1.526 120.240 118.700 0.023 0.000 2.120 377 N HA -0.168 4.573 4.740 0.000 0.000 0.188 377 N C 1.979 177.486 175.510 -0.006 0.000 1.024 377 N CA 1.474 54.536 53.050 0.019 0.000 0.852 377 N CB -0.006 38.486 38.487 0.009 0.000 1.003 377 N HN 0.316 nan 8.380 nan 0.000 0.424 378 I N -0.091 120.411 120.570 -0.113 0.000 2.226 378 I HA -0.212 3.958 4.170 0.000 0.000 0.245 378 I C 0.617 176.664 176.117 -0.116 0.000 1.100 378 I CA 0.965 62.139 61.300 -0.211 0.000 1.374 378 I CB -0.221 37.472 38.000 -0.512 0.000 1.057 378 I HN 0.005 nan 8.210 nan 0.000 0.413 379 F N 1.083 121.091 119.950 0.097 0.000 2.871 379 F HA 0.157 4.684 4.527 0.000 0.000 0.317 379 F C 0.687 176.546 175.800 0.098 0.000 1.193 379 F CA -0.566 57.506 58.000 0.120 0.000 1.311 379 F CB -0.176 38.908 39.000 0.139 0.000 1.380 379 F HN -0.144 nan 8.300 nan 0.000 0.557 380 S N 1.000 116.832 115.700 0.220 0.000 2.400 380 S HA 0.296 4.766 4.470 0.000 0.000 0.295 380 S C 1.168 175.850 174.600 0.138 0.000 1.113 380 S CA -0.410 57.881 58.200 0.152 0.000 1.064 380 S CB 1.370 64.632 63.200 0.103 0.000 0.990 380 S HN 0.552 nan 8.310 nan 0.000 0.502 381 A N 2.677 125.572 122.820 0.124 0.000 2.121 381 A HA -0.088 4.232 4.320 0.000 0.000 0.218 381 A C 1.673 179.301 177.584 0.074 0.000 1.154 381 A CA 1.077 53.173 52.037 0.098 0.000 0.679 381 A CB -0.197 18.850 19.000 0.078 0.000 0.795 381 A HN 0.806 nan 8.150 nan 0.000 0.458 382 D N -0.711 119.730 120.400 0.068 0.000 2.336 382 D HA -0.002 4.638 4.640 0.000 0.000 0.228 382 D C 0.074 176.405 176.300 0.052 0.000 1.120 382 D CA -0.332 53.699 54.000 0.053 0.000 0.839 382 D CB -0.204 40.623 40.800 0.045 0.000 0.932 382 D HN 0.020 nan 8.370 nan 0.000 0.509 383 R N 1.543 122.081 120.500 0.063 0.000 2.679 383 R HA 0.230 4.570 4.340 0.000 0.000 0.268 383 R C -2.157 174.174 176.300 0.051 0.000 1.044 383 R CA -1.653 54.484 56.100 0.061 0.000 1.105 383 R CB -0.917 29.428 30.300 0.076 0.000 0.989 383 R HN 0.125 nan 8.270 nan 0.000 0.447 384 P HA 0.042 nan 4.420 nan 0.000 0.266 384 P C -0.374 176.951 177.300 0.040 0.000 1.195 384 P CA 0.274 63.398 63.100 0.040 0.000 0.768 384 P CB 0.263 31.987 31.700 0.040 0.000 0.838 385 N N -1.630 117.090 118.700 0.033 0.000 2.878 385 N HA -0.141 4.599 4.740 0.000 0.000 0.247 385 N C -0.636 174.891 175.510 0.028 0.000 1.021 385 N CA 0.050 53.117 53.050 0.028 0.000 0.873 385 N CB -1.714 36.790 38.487 0.028 0.000 1.128 385 N HN 0.115 nan 8.380 nan 0.000 0.571 386 V N 1.287 121.221 119.914 0.033 0.000 2.508 386 V HA -0.002 4.118 4.120 0.000 0.000 0.281 386 V C 1.374 177.482 176.094 0.023 0.000 1.041 386 V CA 0.532 62.852 62.300 0.033 0.000 1.016 386 V CB 1.527 33.378 31.823 0.047 0.000 0.984 386 V HN 0.240 nan 8.190 nan 0.000 0.478 387 Q N 2.546 122.355 119.800 0.015 0.000 2.339 387 Q HA 0.133 4.473 4.340 0.000 0.000 0.205 387 Q C 0.182 176.186 176.000 0.007 0.000 0.925 387 Q CA 0.611 56.419 55.803 0.009 0.000 0.898 387 Q CB 0.541 29.280 28.738 0.003 0.000 1.013 387 Q HN 0.766 nan 8.270 nan 0.000 0.504 388 E N 1.092 121.296 120.200 0.006 0.000 3.167 388 E HA 0.104 4.454 4.350 0.000 0.000 0.212 388 E C -2.073 174.535 176.600 0.013 0.000 1.143 388 E CA -1.457 54.946 56.400 0.004 0.000 1.002 388 E CB 1.051 30.747 29.700 -0.006 0.000 1.315 388 E HN 0.100 nan 8.360 nan 0.000 0.422 389 P HA -0.154 nan 4.420 nan 0.000 0.220 389 P C 1.376 178.692 177.300 0.026 0.000 1.148 389 P CA 0.934 64.053 63.100 0.033 0.000 0.803 389 P CB 0.318 32.038 31.700 0.033 0.000 0.782 390 G N 0.414 109.221 108.800 0.013 0.000 2.422 390 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 390 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 390 G C 1.732 176.627 174.900 -0.008 0.000 1.140 390 G CA 0.172 45.275 45.100 0.005 0.000 0.775 390 G HN 0.136 nan 8.290 nan 0.000 0.545 391 R N 0.275 120.767 120.500 -0.014 0.000 2.115 391 R HA 0.023 4.363 4.340 0.000 0.000 0.230 391 R C 2.548 178.817 176.300 -0.052 0.000 1.111 391 R CA 0.666 56.744 56.100 -0.035 0.000 0.976 391 R CB -0.967 29.313 30.300 -0.034 0.000 0.870 391 R HN 0.391 nan 8.270 nan 0.000 0.445 392 V N 0.871 120.781 119.914 -0.007 0.000 2.346 392 V HA -0.156 3.964 4.120 0.000 0.000 0.244 392 V C 2.408 178.510 176.094 0.013 0.000 1.037 392 V CA 1.606 63.925 62.300 0.031 0.000 1.029 392 V CB -0.495 31.404 31.823 0.128 0.000 0.663 392 V HN 0.313 nan 8.190 nan 0.000 0.454 393 E N 0.653 120.873 120.200 0.033 0.000 2.130 393 E HA -0.281 4.069 4.350 0.000 0.000 0.196 393 E C 2.150 178.751 176.600 0.002 0.000 0.998 393 E CA 1.629 58.051 56.400 0.037 0.000 0.806 393 E CB -0.223 29.499 29.700 0.036 0.000 0.738 393 E HN 0.573 nan 8.360 nan 0.000 0.459 394 A N 0.505 123.302 122.820 -0.038 0.000 1.969 394 A HA -0.095 4.225 4.320 0.000 0.000 0.218 394 A C 2.127 179.643 177.584 -0.113 0.000 1.169 394 A CA 0.931 52.932 52.037 -0.060 0.000 0.635 394 A CB -0.404 18.559 19.000 -0.061 0.000 0.810 394 A HN 0.297 nan 8.150 nan 0.000 0.445 395 L N -1.148 119.942 121.223 -0.223 0.000 2.131 395 L HA -0.150 4.190 4.340 0.000 0.000 0.206 395 L C 2.801 179.576 176.870 -0.157 0.000 1.087 395 L CA 1.406 56.007 54.840 -0.398 0.000 0.767 395 L CB -0.467 40.950 42.059 -1.070 0.000 0.917 395 L HN 0.535 nan 8.230 nan 0.000 0.441 396 Q N 0.234 120.033 119.800 -0.001 0.000 2.084 396 Q HA -0.288 4.052 4.340 0.000 0.000 0.202 396 Q C 2.226 178.375 176.000 0.249 0.000 0.978 396 Q CA 1.763 57.738 55.803 0.287 0.000 0.844 396 Q CB 0.036 28.928 28.738 0.256 0.000 0.898 396 Q HN 0.463 nan 8.270 nan 0.000 0.426 397 Q N 0.019 119.885 119.800 0.110 0.000 2.077 397 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 397 Q C -0.943 175.088 176.000 0.052 0.000 0.989 397 Q CA 2.178 58.029 55.803 0.080 0.000 0.853 397 Q CB -0.477 28.280 28.738 0.033 0.000 0.907 397 Q HN 0.353 nan 8.270 nan 0.000 0.418 398 P HA -0.146 nan 4.420 nan 0.000 0.220 398 P C 0.195 177.409 177.300 -0.143 0.000 1.148 398 P CA 1.233 64.250 63.100 -0.139 0.000 0.803 398 P CB -0.128 31.406 31.700 -0.277 0.000 0.782 399 Y N -1.053 119.304 120.300 0.095 0.000 2.220 399 Y HA -0.143 4.407 4.550 0.000 0.000 0.291 399 Y C 2.396 178.373 175.900 0.130 0.000 1.129 399 Y CA 0.603 58.776 58.100 0.122 0.000 1.161 399 Y CB -1.212 37.352 38.460 0.174 0.000 0.997 399 Y HN -0.262 nan 8.280 nan 0.000 0.522 400 V N 0.243 120.328 119.914 0.285 0.000 2.295 400 V HA -0.299 3.821 4.120 0.000 0.000 0.246 400 V C 1.971 178.175 176.094 0.184 0.000 1.049 400 V CA 2.133 64.596 62.300 0.271 0.000 1.024 400 V CB -0.573 31.399 31.823 0.249 0.000 0.648 400 V HN 0.409 nan 8.190 nan 0.000 0.447 401 E N 0.087 120.344 120.200 0.095 0.000 2.110 401 E HA -0.188 4.162 4.350 0.000 0.000 0.193 401 E C 2.305 178.903 176.600 -0.004 0.000 0.988 401 E CA 1.286 57.693 56.400 0.013 0.000 0.804 401 E CB -0.329 29.369 29.700 -0.003 0.000 0.745 401 E HN 0.613 nan 8.360 nan 0.000 0.458 402 A N 0.915 123.759 122.820 0.041 0.000 1.898 402 A HA -0.155 4.165 4.320 0.000 0.000 0.216 402 A C 2.118 179.760 177.584 0.097 0.000 1.181 402 A CA 0.929 53.004 52.037 0.063 0.000 0.620 402 A CB -0.461 18.588 19.000 0.082 0.000 0.819 402 A HN 0.221 nan 8.150 nan 0.000 0.442 403 L N -0.728 120.570 121.223 0.125 0.000 2.046 403 L HA -0.100 4.240 4.340 0.000 0.000 0.208 403 L C 2.219 179.061 176.870 -0.047 0.000 1.077 403 L CA 1.815 56.750 54.840 0.158 0.000 0.747 403 L CB -0.709 41.540 42.059 0.316 0.000 0.896 403 L HN 0.347 nan 8.230 nan 0.000 0.432 404 L N -0.827 120.145 121.223 -0.419 0.000 1.990 404 L HA -0.232 4.108 4.340 0.000 0.000 0.213 404 L C 2.513 179.167 176.870 -0.361 0.000 1.072 404 L CA 2.338 56.638 54.840 -0.901 0.000 0.755 404 L CB -1.172 40.423 42.059 -0.772 0.000 0.889 404 L HN 0.347 nan 8.230 nan 0.000 0.432 405 S N -1.777 113.823 115.700 -0.168 0.000 2.383 405 S HA -0.214 4.256 4.470 0.000 0.000 0.227 405 S C 1.831 176.409 174.600 -0.037 0.000 1.026 405 S CA 1.294 59.444 58.200 -0.085 0.000 0.981 405 S CB -0.690 62.486 63.200 -0.040 0.000 0.818 405 S HN 0.600 nan 8.310 nan 0.000 0.472 406 Y N 2.876 123.134 120.300 -0.070 0.000 2.097 406 Y HA -0.268 4.282 4.550 0.000 0.000 0.282 406 Y C 2.939 178.823 175.900 -0.027 0.000 1.152 406 Y CA 2.105 60.188 58.100 -0.028 0.000 1.136 406 Y CB -0.883 37.582 38.460 0.008 0.000 0.975 406 Y HN 0.420 nan 8.280 nan 0.000 0.498 407 T N -1.709 112.925 114.554 0.134 0.000 2.821 407 T HA -0.166 4.184 4.350 0.000 0.000 0.267 407 T C 1.995 176.675 174.700 -0.033 0.000 1.046 407 T CA 1.371 63.520 62.100 0.081 0.000 1.139 407 T CB -0.448 68.514 68.868 0.156 0.000 0.871 407 T HN 0.311 nan 8.240 nan 0.000 0.454 408 R N 0.297 120.751 120.500 -0.077 0.000 2.105 408 R HA 0.083 4.423 4.340 0.000 0.000 0.239 408 R C 2.439 178.683 176.300 -0.095 0.000 1.135 408 R CA 1.578 57.629 56.100 -0.081 0.000 0.967 408 R CB -0.450 29.792 30.300 -0.098 0.000 0.861 408 R HN 0.461 nan 8.270 nan 0.000 0.442 409 I N 0.262 120.746 120.570 -0.144 0.000 2.277 409 I HA -0.228 3.942 4.170 0.000 0.000 0.243 409 I C 2.519 178.526 176.117 -0.183 0.000 1.094 409 I CA 0.996 62.196 61.300 -0.166 0.000 1.393 409 I CB -0.113 37.759 38.000 -0.213 0.000 1.078 409 I HN 0.078 nan 8.210 nan 0.000 0.417 410 K N 0.993 121.239 120.400 -0.257 0.000 2.097 410 K HA -0.079 4.241 4.320 0.000 0.000 0.206 410 K C 0.425 176.972 176.600 -0.089 0.000 1.049 410 K CA 1.200 57.365 56.287 -0.203 0.000 0.933 410 K CB 0.303 32.670 32.500 -0.223 0.000 0.717 410 K HN 0.082 nan 8.250 nan 0.000 0.442 411 R N 0.286 120.749 120.500 -0.062 0.000 2.653 411 R HA 0.163 4.503 4.340 0.000 0.000 0.269 411 R C -2.377 173.909 176.300 -0.024 0.000 1.603 411 R CA -1.301 54.783 56.100 -0.027 0.000 1.671 411 R CB 1.270 31.570 30.300 0.000 0.000 1.300 411 R HN 0.187 nan 8.270 nan 0.000 0.668 412 P HA -0.162 nan 4.420 nan 0.000 0.219 412 P C 0.709 178.000 177.300 -0.015 0.000 1.146 412 P CA 1.225 64.307 63.100 -0.029 0.000 0.808 412 P CB 0.522 32.202 31.700 -0.034 0.000 0.779 413 Q N -0.807 118.987 119.800 -0.010 0.000 2.402 413 Q HA 0.013 4.353 4.340 0.000 0.000 0.206 413 Q C 0.442 176.445 176.000 0.004 0.000 0.919 413 Q CA 0.599 56.399 55.803 -0.004 0.000 0.923 413 Q CB -0.205 28.530 28.738 -0.004 0.000 1.048 413 Q HN 0.257 nan 8.270 nan 0.000 0.515 414 D N 1.252 121.657 120.400 0.008 0.000 2.500 414 D HA 0.052 4.692 4.640 0.000 0.000 0.219 414 D C 0.716 177.034 176.300 0.031 0.000 1.137 414 D CA -0.114 53.897 54.000 0.017 0.000 0.946 414 D CB 0.616 41.426 40.800 0.017 0.000 1.022 414 D HN -0.184 nan 8.370 nan 0.000 0.518 415 Q N 1.951 121.769 119.800 0.031 0.000 2.364 415 Q HA 0.010 4.350 4.340 0.000 0.000 0.207 415 Q C 1.487 177.528 176.000 0.068 0.000 0.970 415 Q CA 0.655 56.485 55.803 0.045 0.000 0.888 415 Q CB 0.314 29.072 28.738 0.034 0.000 0.951 415 Q HN 0.625 nan 8.270 nan 0.000 0.469 416 L N -0.251 121.004 121.223 0.052 0.000 2.567 416 L HA 0.093 4.433 4.340 0.000 0.000 0.225 416 L C 2.318 179.219 176.870 0.051 0.000 1.119 416 L CA 0.039 54.907 54.840 0.047 0.000 0.871 416 L CB -0.134 41.939 42.059 0.023 0.000 1.036 416 L HN 0.116 nan 8.230 nan 0.000 0.459 417 R N 0.544 121.087 120.500 0.071 0.000 2.073 417 R HA -0.230 4.110 4.340 0.000 0.000 0.234 417 R C 2.318 178.681 176.300 0.104 0.000 1.134 417 R CA 1.759 57.900 56.100 0.068 0.000 0.952 417 R CB -0.424 29.922 30.300 0.076 0.000 0.850 417 R HN 0.191 nan 8.270 nan 0.000 0.433 418 F N 2.009 121.964 119.950 0.008 0.000 2.069 418 F HA -0.006 4.521 4.527 -0.000 0.000 0.298 418 F C -1.113 174.693 175.800 0.011 0.000 1.113 418 F CA 0.985 58.994 58.000 0.015 0.000 1.214 418 F CB -1.069 37.947 39.000 0.027 0.000 0.978 418 F HN 0.065 nan 8.300 nan 0.000 0.474 419 P HA -0.188 nan 4.420 nan 0.000 0.216 419 P C 1.485 178.690 177.300 -0.158 0.000 1.153 419 P CA 2.203 65.197 63.100 -0.176 0.000 0.858 419 P CB -0.180 31.500 31.700 -0.034 0.000 0.789 420 R N -1.265 119.181 120.500 -0.089 0.000 2.120 420 R HA -0.044 4.296 4.340 0.000 0.000 0.234 420 R C 2.414 178.649 176.300 -0.108 0.000 1.123 420 R CA 1.407 57.460 56.100 -0.078 0.000 0.975 420 R CB -0.621 29.648 30.300 -0.052 0.000 0.866 420 R HN 0.260 nan 8.270 nan 0.000 0.446 421 M N 0.291 119.806 119.600 -0.141 0.000 2.086 421 M HA -0.167 4.313 4.480 0.000 0.000 0.261 421 M C 2.212 178.410 176.300 -0.170 0.000 1.067 421 M CA 1.627 56.837 55.300 -0.150 0.000 1.116 421 M CB -0.315 32.209 32.600 -0.128 0.000 1.348 421 M HN 0.165 nan 8.290 nan 0.000 0.407 422 L N -0.261 120.789 121.223 -0.289 0.000 2.079 422 L HA -0.215 4.125 4.340 0.000 0.000 0.210 422 L C 2.560 179.361 176.870 -0.116 0.000 1.081 422 L CA 0.941 55.638 54.840 -0.238 0.000 0.752 422 L CB -0.618 41.228 42.059 -0.354 0.000 0.896 422 L HN 0.428 nan 8.230 nan 0.000 0.433 423 M N -0.641 118.899 119.600 -0.099 0.000 2.476 423 M HA -0.103 4.377 4.480 0.000 0.000 0.262 423 M C 1.966 178.271 176.300 0.008 0.000 1.079 423 M CA 1.121 56.396 55.300 -0.041 0.000 1.104 423 M CB -0.617 31.960 32.600 -0.037 0.000 1.409 423 M HN 0.160 nan 8.290 nan 0.000 0.467 424 K N 0.742 121.152 120.400 0.016 0.000 2.211 424 K HA 0.027 4.347 4.320 0.000 0.000 0.203 424 K C 1.966 178.645 176.600 0.131 0.000 1.050 424 K CA 0.841 57.207 56.287 0.131 0.000 0.945 424 K CB -0.444 32.115 32.500 0.098 0.000 0.732 424 K HN 0.412 nan 8.250 nan 0.000 0.451 425 L N 0.552 121.804 121.223 0.048 0.000 2.141 425 L HA -0.147 4.193 4.340 0.000 0.000 0.209 425 L C 2.338 179.218 176.870 0.016 0.000 1.094 425 L CA 0.619 55.477 54.840 0.031 0.000 0.763 425 L CB -0.577 41.490 42.059 0.013 0.000 0.908 425 L HN -0.133 nan 8.230 nan 0.000 0.437 426 V N -0.724 119.199 119.914 0.014 0.000 2.270 426 V HA -0.254 3.866 4.120 0.000 0.000 0.245 426 V C 2.545 178.641 176.094 0.003 0.000 1.043 426 V CA 2.093 64.397 62.300 0.007 0.000 1.014 426 V CB -0.473 31.353 31.823 0.005 0.000 0.645 426 V HN 0.399 nan 8.190 nan 0.000 0.447 427 S N 0.193 115.907 115.700 0.024 0.000 2.383 427 S HA -0.135 4.335 4.470 0.000 0.000 0.229 427 S C 1.928 176.463 174.600 -0.109 0.000 1.030 427 S CA 1.426 59.627 58.200 0.002 0.000 1.002 427 S CB -0.431 62.836 63.200 0.110 0.000 0.829 427 S HN 0.451 nan 8.310 nan 0.000 0.467 428 L N 0.964 122.111 121.223 -0.128 0.000 2.131 428 L HA -0.105 4.235 4.340 0.000 0.000 0.210 428 L C 2.767 179.572 176.870 -0.109 0.000 1.092 428 L CA 0.937 55.655 54.840 -0.202 0.000 0.759 428 L CB -0.359 41.627 42.059 -0.121 0.000 0.903 428 L HN 0.183 nan 8.230 nan 0.000 0.435 429 R N -0.576 119.892 120.500 -0.053 0.000 2.081 429 R HA -0.092 4.248 4.340 0.000 0.000 0.235 429 R C 2.221 178.503 176.300 -0.031 0.000 1.131 429 R CA 1.680 57.764 56.100 -0.027 0.000 0.960 429 R CB -1.222 29.073 30.300 -0.009 0.000 0.856 429 R HN 0.315 nan 8.270 nan 0.000 0.436 430 T N 1.994 116.527 114.554 -0.036 0.000 2.777 430 T HA -0.052 4.298 4.350 0.000 0.000 0.266 430 T C 1.799 176.484 174.700 -0.026 0.000 1.040 430 T CA 0.649 62.733 62.100 -0.027 0.000 1.141 430 T CB -0.073 68.785 68.868 -0.017 0.000 0.868 430 T HN -0.040 nan 8.240 nan 0.000 0.444 431 L N 1.323 122.513 121.223 -0.054 0.000 2.046 431 L HA -0.015 4.325 4.340 0.000 0.000 0.208 431 L C 2.742 179.624 176.870 0.019 0.000 1.077 431 L CA 1.359 56.191 54.840 -0.014 0.000 0.747 431 L CB -1.692 40.276 42.059 -0.152 0.000 0.896 431 L HN 0.252 nan 8.230 nan 0.000 0.432 432 S N -0.860 114.822 115.700 -0.029 0.000 2.365 432 S HA -0.225 4.245 4.470 0.000 0.000 0.225 432 S C 2.244 176.820 174.600 -0.040 0.000 1.039 432 S CA 1.953 60.141 58.200 -0.021 0.000 1.033 432 S CB -0.071 63.123 63.200 -0.009 0.000 0.887 432 S HN 0.523 nan 8.310 nan 0.000 0.447 433 S N 0.622 116.296 115.700 -0.043 0.000 2.356 433 S HA -0.072 4.398 4.470 0.000 0.000 0.223 433 S C 1.935 176.473 174.600 -0.103 0.000 1.032 433 S CA 1.398 59.557 58.200 -0.067 0.000 1.005 433 S CB -0.619 62.553 63.200 -0.047 0.000 0.867 433 S HN 0.439 nan 8.310 nan 0.000 0.449 434 V N 2.011 121.884 119.914 -0.068 0.000 2.392 434 V HA -0.250 3.870 4.120 0.000 0.000 0.249 434 V C 2.313 178.202 176.094 -0.342 0.000 1.059 434 V CA 2.064 64.314 62.300 -0.083 0.000 1.051 434 V CB -0.903 30.972 31.823 0.086 0.000 0.658 434 V HN 0.661 nan 8.190 nan 0.000 0.455 435 H N 0.192 118.921 119.070 -0.568 0.000 2.353 435 H HA -0.148 4.408 4.556 0.000 0.000 0.300 435 H C 2.434 177.410 175.328 -0.588 0.000 1.090 435 H CA 1.747 57.205 56.048 -0.983 0.000 1.327 435 H CB 0.203 29.529 29.762 -0.725 0.000 1.383 435 H HN 0.461 nan 8.280 nan 0.000 0.508 436 S N 0.631 116.025 115.700 -0.511 0.000 2.370 436 S HA -0.159 4.311 4.470 0.000 0.000 0.226 436 S C 1.885 176.328 174.600 -0.262 0.000 1.033 436 S CA 1.597 59.562 58.200 -0.391 0.000 1.011 436 S CB -0.186 62.896 63.200 -0.197 0.000 0.852 436 S HN 0.568 nan 8.310 nan 0.000 0.457 437 E N 0.738 120.806 120.200 -0.220 0.000 2.110 437 E HA -0.211 4.139 4.350 0.000 0.000 0.193 437 E C 2.218 178.768 176.600 -0.084 0.000 0.988 437 E CA 1.073 57.404 56.400 -0.115 0.000 0.804 437 E CB -0.140 29.501 29.700 -0.097 0.000 0.745 437 E HN 0.375 nan 8.360 nan 0.000 0.458 438 Q N 1.038 120.689 119.800 -0.248 0.000 2.050 438 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 438 Q C 2.254 178.172 176.000 -0.136 0.000 0.980 438 Q CA 2.070 57.755 55.803 -0.197 0.000 0.840 438 Q CB -0.280 28.217 28.738 -0.401 0.000 0.898 438 Q HN 0.305 nan 8.270 nan 0.000 0.424 439 V N -1.176 118.585 119.914 -0.256 0.000 2.343 439 V HA -0.171 3.950 4.120 0.000 0.000 0.247 439 V C 2.148 178.226 176.094 -0.027 0.000 1.051 439 V CA 1.875 64.093 62.300 -0.136 0.000 1.036 439 V CB -1.262 30.434 31.823 -0.212 0.000 0.654 439 V HN 0.362 nan 8.190 nan 0.000 0.451 440 F N 2.460 122.330 119.950 -0.133 0.000 2.065 440 F HA -0.145 4.382 4.527 0.000 0.000 0.298 440 F C 2.524 178.280 175.800 -0.072 0.000 1.112 440 F CA 2.317 60.266 58.000 -0.086 0.000 1.212 440 F CB -0.862 38.087 39.000 -0.085 0.000 0.975 440 F HN 0.212 nan 8.300 nan 0.000 0.476 441 A N -0.012 122.834 122.820 0.043 0.000 2.019 441 A HA -0.129 4.191 4.320 0.000 0.000 0.219 441 A C 2.275 179.785 177.584 -0.123 0.000 1.164 441 A CA 1.625 53.642 52.037 -0.033 0.000 0.644 441 A CB -1.104 17.924 19.000 0.047 0.000 0.805 441 A HN 0.530 nan 8.150 nan 0.000 0.449 442 L N -1.110 120.039 121.223 -0.122 0.000 2.156 442 L HA -0.126 4.214 4.340 0.000 0.000 0.208 442 L C 2.752 179.486 176.870 -0.227 0.000 1.095 442 L CA 0.905 55.638 54.840 -0.178 0.000 0.770 442 L CB -0.317 41.649 42.059 -0.155 0.000 0.914 442 L HN 0.357 nan 8.230 nan 0.000 0.439 443 R N -0.059 120.310 120.500 -0.219 0.000 2.127 443 R HA -0.155 4.185 4.340 0.000 0.000 0.238 443 R C 2.130 178.295 176.300 -0.224 0.000 1.134 443 R CA 1.094 57.062 56.100 -0.220 0.000 0.975 443 R CB -0.459 29.692 30.300 -0.248 0.000 0.865 443 R HN 0.352 nan 8.270 nan 0.000 0.447 444 L N 1.077 122.151 121.223 -0.249 0.000 2.353 444 L HA -0.176 4.164 4.340 0.000 0.000 0.220 444 L C 1.394 178.175 176.870 -0.149 0.000 1.133 444 L CA 1.192 55.917 54.840 -0.192 0.000 0.798 444 L CB -0.194 41.763 42.059 -0.169 0.000 0.922 444 L HN 0.274 nan 8.230 nan 0.000 0.445 445 Q N -1.538 118.162 119.800 -0.168 0.000 2.157 445 Q HA 0.107 4.447 4.340 0.000 0.000 0.229 445 Q C -0.444 175.449 176.000 -0.179 0.000 0.827 445 Q CA -0.190 55.517 55.803 -0.161 0.000 1.055 445 Q CB 0.825 29.460 28.738 -0.172 0.000 1.157 445 Q HN 0.167 nan 8.270 nan 0.000 0.482 446 D N 1.375 121.678 120.400 -0.162 0.000 3.090 446 D HA -0.116 4.524 4.640 0.000 0.000 0.215 446 D C -0.644 175.549 176.300 -0.177 0.000 1.140 446 D CA 1.036 54.952 54.000 -0.140 0.000 0.937 446 D CB -0.534 40.200 40.800 -0.111 0.000 1.108 446 D HN 0.324 nan 8.370 nan 0.000 0.420 447 K N 1.128 121.364 120.400 -0.273 0.000 2.423 447 K HA 0.282 4.602 4.320 0.000 0.000 0.234 447 K C 0.044 176.512 176.600 -0.220 0.000 1.051 447 K CA -0.344 55.674 56.287 -0.448 0.000 1.021 447 K CB 1.216 33.093 32.500 -1.039 0.000 1.474 447 K HN -0.025 nan 8.250 nan 0.000 0.474 448 K N 2.088 122.484 120.400 -0.008 0.000 2.118 448 K HA 0.354 4.674 4.320 0.000 0.000 0.267 448 K C 0.126 176.869 176.600 0.240 0.000 0.991 448 K CA -0.697 55.639 56.287 0.083 0.000 0.916 448 K CB 1.334 33.860 32.500 0.044 0.000 1.041 448 K HN 0.207 nan 8.250 nan 0.000 0.455 449 L N 4.108 125.468 121.223 0.229 0.000 2.461 449 L HA 0.129 4.469 4.340 0.000 0.000 0.272 449 L C -1.577 175.381 176.870 0.147 0.000 1.197 449 L CA -1.598 53.386 54.840 0.241 0.000 0.836 449 L CB -0.079 42.120 42.059 0.232 0.000 1.105 449 L HN 0.469 nan 8.230 nan 0.000 0.477 450 P HA 0.156 nan 4.420 nan 0.000 0.273 450 P C -2.306 175.012 177.300 0.030 0.000 1.250 450 P CA -1.378 61.755 63.100 0.055 0.000 0.793 450 P CB -0.012 31.703 31.700 0.025 0.000 1.011 451 P HA -0.168 nan 4.420 nan 0.000 0.213 451 P C 1.790 179.072 177.300 -0.031 0.000 1.170 451 P CA 0.996 64.094 63.100 -0.003 0.000 0.902 451 P CB -0.297 31.401 31.700 -0.004 0.000 0.789 452 L N -1.209 119.984 121.223 -0.048 0.000 2.127 452 L HA -0.151 4.189 4.340 0.000 0.000 0.211 452 L C 2.179 178.949 176.870 -0.166 0.000 1.089 452 L CA 1.779 56.564 54.840 -0.092 0.000 0.757 452 L CB -1.167 40.838 42.059 -0.090 0.000 0.899 452 L HN -0.104 nan 8.230 nan 0.000 0.434 453 L N -2.153 118.982 121.223 -0.147 0.000 2.162 453 L HA -0.078 4.262 4.340 0.000 0.000 0.205 453 L C 2.593 179.398 176.870 -0.108 0.000 1.086 453 L CA 1.014 55.713 54.840 -0.234 0.000 0.778 453 L CB -0.795 41.246 42.059 -0.030 0.000 0.928 453 L HN 0.245 nan 8.230 nan 0.000 0.446 454 S N 0.674 116.371 115.700 -0.004 0.000 2.374 454 S HA -0.251 4.219 4.470 0.000 0.000 0.227 454 S C 1.863 176.467 174.600 0.008 0.000 1.037 454 S CA 2.053 60.278 58.200 0.042 0.000 1.024 454 S CB -0.151 63.072 63.200 0.038 0.000 0.861 454 S HN 0.667 nan 8.310 nan 0.000 0.456 455 E N -0.078 120.093 120.200 -0.048 0.000 2.274 455 E HA -0.038 4.312 4.350 0.000 0.000 0.194 455 E C 1.827 178.384 176.600 -0.072 0.000 0.996 455 E CA 0.993 57.366 56.400 -0.045 0.000 0.840 455 E CB -0.303 29.369 29.700 -0.048 0.000 0.772 455 E HN 0.626 nan 8.360 nan 0.000 0.491 456 I N -0.868 119.590 120.570 -0.187 0.000 2.703 456 I HA -0.018 4.152 4.170 0.000 0.000 0.259 456 I C 1.422 177.518 176.117 -0.036 0.000 1.151 456 I CA 0.454 61.595 61.300 -0.265 0.000 1.470 456 I CB 0.020 37.601 38.000 -0.698 0.000 1.112 456 I HN 0.161 nan 8.210 nan 0.000 0.437 457 W N 0.079 121.409 121.300 0.051 0.000 2.835 457 W HA 0.260 4.920 4.660 -0.000 0.000 0.278 457 W C 0.682 177.205 176.519 0.007 0.000 1.075 457 W CA -0.472 56.897 57.345 0.040 0.000 1.439 457 W CB -0.394 29.111 29.460 0.076 0.000 0.927 457 W HN -0.091 nan 8.180 nan 0.000 0.604 458 D N 0.000 120.535 120.400 0.226 0.000 6.856 458 D HA 0.000 4.640 4.640 0.000 0.000 0.175 458 D CA 0.000 54.085 54.000 0.142 0.000 0.868 458 D CB 0.000 40.862 40.800 0.104 0.000 0.688 458 D HN 0.000 nan 8.370 nan 0.000 0.683