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 1pq6_1_D DATA FIRST_RESID 220 DATA SEQUENCE LTAAQELMIQ QLVAAQLQCN KRSFSXXXKV TPWPLXXXXX XXXARQQRFA DATA SEQUENCE HFTELAIISV QEIVDFAKQV PGFLQLGRED QIALLKASTI EIMLLETARR DATA SEQUENCE YNHETECITF LKDFTYSKDD FHRAGLQVEF INPIFEFSRA MRRLGLDDAE DATA SEQUENCE YALLIAINIF SADRPNVQEP GRVEALQQPY VEALLSYTRI KRPQDQLRFP DATA SEQUENCE RMLMKLVSLR TLSSVHSEQV FALRLXXXKL PPLLSEIWDV H 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 220 L HA 0.000 nan 4.340 nan 0.000 0.249 220 L C 0.000 176.871 176.870 0.001 0.000 1.165 220 L CA 0.000 54.842 54.840 0.004 0.000 0.813 220 L CB 0.000 42.079 42.059 0.033 0.000 0.961 221 T N -1.914 112.640 114.554 0.000 0.000 2.919 221 T HA 0.640 4.990 4.350 0.000 0.000 0.282 221 T C 0.802 175.501 174.700 -0.001 0.000 1.020 221 T CA -0.041 62.056 62.100 -0.005 0.000 0.994 221 T CB 1.656 70.516 68.868 -0.013 0.000 1.180 221 T HN 0.668 nan 8.240 nan 0.000 0.566 222 A N 0.533 123.350 122.820 -0.004 0.000 1.877 222 A HA 0.216 4.536 4.320 0.000 0.000 0.216 222 A C 2.452 180.032 177.584 -0.006 0.000 1.186 222 A CA 1.671 53.707 52.037 -0.002 0.000 0.620 222 A CB -1.545 17.452 19.000 -0.004 0.000 0.822 222 A HN 1.228 nan 8.150 nan 0.000 0.443 223 A N -1.588 121.221 122.820 -0.018 0.000 2.259 223 A HA -0.036 4.284 4.320 0.000 0.000 0.212 223 A C 1.853 179.414 177.584 -0.038 0.000 1.178 223 A CA 1.695 53.713 52.037 -0.032 0.000 0.734 223 A CB -0.325 18.646 19.000 -0.047 0.000 0.774 223 A HN 0.676 nan 8.150 nan 0.000 0.481 224 Q N -1.835 117.954 119.800 -0.019 0.000 2.532 224 Q HA 0.084 4.424 4.340 0.000 0.000 0.247 224 Q C 1.643 177.656 176.000 0.022 0.000 0.872 224 Q CA 0.515 56.313 55.803 -0.008 0.000 0.963 224 Q CB 0.124 28.859 28.738 -0.005 0.000 1.159 224 Q HN 0.670 nan 8.270 nan 0.000 0.598 225 E N 1.000 121.217 120.200 0.028 0.000 2.097 225 E HA -0.251 4.099 4.350 0.000 0.000 0.196 225 E C 1.761 178.383 176.600 0.036 0.000 1.000 225 E CA 1.384 57.807 56.400 0.040 0.000 0.804 225 E CB -0.107 29.613 29.700 0.034 0.000 0.740 225 E HN 0.155 nan 8.360 nan 0.000 0.454 226 L N 1.000 122.238 121.223 0.025 0.000 1.989 226 L HA -0.193 4.147 4.340 0.000 0.000 0.211 226 L C 2.307 179.200 176.870 0.040 0.000 1.071 226 L CA 2.149 57.005 54.840 0.027 0.000 0.749 226 L CB -0.428 41.641 42.059 0.016 0.000 0.890 226 L HN 0.241 nan 8.230 nan 0.000 0.431 227 M N -2.131 117.494 119.600 0.042 0.000 2.557 227 M HA -0.045 4.435 4.480 0.000 0.000 0.259 227 M C 1.838 178.197 176.300 0.098 0.000 1.086 227 M CA 1.559 56.906 55.300 0.077 0.000 1.096 227 M CB -0.322 32.318 32.600 0.066 0.000 1.424 227 M HN 0.294 nan 8.290 nan 0.000 0.488 228 I N 0.444 121.052 120.570 0.063 0.000 2.400 228 I HA -0.160 4.010 4.170 0.000 0.000 0.248 228 I C 2.471 178.615 176.117 0.045 0.000 1.109 228 I CA 0.746 62.069 61.300 0.038 0.000 1.425 228 I CB -0.249 37.751 38.000 0.001 0.000 1.094 228 I HN 0.362 nan 8.210 nan 0.000 0.425 229 Q N 0.206 120.035 119.800 0.049 0.000 2.167 229 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 229 Q C 2.037 178.075 176.000 0.063 0.000 0.970 229 Q CA 1.368 57.200 55.803 0.049 0.000 0.855 229 Q CB -0.272 28.491 28.738 0.042 0.000 0.911 229 Q HN 0.574 nan 8.270 nan 0.000 0.438 230 Q N 0.464 120.308 119.800 0.074 0.000 2.002 230 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 230 Q C 2.200 178.272 176.000 0.121 0.000 0.988 230 Q CA 1.189 57.042 55.803 0.084 0.000 0.843 230 Q CB -0.035 28.754 28.738 0.086 0.000 0.908 230 Q HN 0.323 nan 8.270 nan 0.000 0.420 231 L N -0.477 120.838 121.223 0.154 0.000 2.141 231 L HA -0.161 4.179 4.340 0.000 0.000 0.209 231 L C 2.286 179.299 176.870 0.238 0.000 1.094 231 L CA 0.520 55.515 54.840 0.259 0.000 0.763 231 L CB -0.391 41.819 42.059 0.251 0.000 0.908 231 L HN 0.154 nan 8.230 nan 0.000 0.437 232 V N 0.234 120.221 119.914 0.120 0.000 2.244 232 V HA -0.258 3.862 4.120 0.000 0.000 0.244 232 V C 2.798 178.928 176.094 0.060 0.000 1.042 232 V CA 1.865 64.203 62.300 0.063 0.000 1.006 232 V CB -0.931 30.913 31.823 0.035 0.000 0.641 232 V HN 0.456 nan 8.190 nan 0.000 0.446 233 A N 0.001 122.860 122.820 0.065 0.000 1.940 233 A HA -0.176 4.144 4.320 0.000 0.000 0.219 233 A C 2.362 179.989 177.584 0.071 0.000 1.176 233 A CA 2.352 54.419 52.037 0.050 0.000 0.631 233 A CB -0.806 18.221 19.000 0.045 0.000 0.814 233 A HN 0.613 nan 8.150 nan 0.000 0.446 234 A N -1.008 121.893 122.820 0.135 0.000 1.969 234 A HA -0.143 4.177 4.320 0.000 0.000 0.218 234 A C 2.130 179.863 177.584 0.248 0.000 1.169 234 A CA 1.746 53.905 52.037 0.203 0.000 0.635 234 A CB -0.460 18.683 19.000 0.238 0.000 0.810 234 A HN 0.641 nan 8.150 nan 0.000 0.445 235 Q N -0.370 119.521 119.800 0.151 0.000 2.224 235 Q HA 0.005 4.345 4.340 0.000 0.000 0.203 235 Q C 1.640 177.577 176.000 -0.105 0.000 0.970 235 Q CA 1.174 56.877 55.803 -0.166 0.000 0.865 235 Q CB -0.249 28.280 28.738 -0.350 0.000 0.922 235 Q HN 0.673 nan 8.270 nan 0.000 0.445 236 L N 0.372 121.566 121.223 -0.048 0.000 2.270 236 L HA -0.059 4.281 4.340 0.000 0.000 0.210 236 L C 2.428 179.262 176.870 -0.061 0.000 1.104 236 L CA 0.878 55.674 54.840 -0.072 0.000 0.804 236 L CB -0.342 41.680 42.059 -0.062 0.000 0.937 236 L HN 0.382 nan 8.230 nan 0.000 0.450 237 Q N -1.000 118.792 119.800 -0.013 0.000 2.425 237 Q HA -0.056 4.284 4.340 0.000 0.000 0.204 237 Q C 1.961 177.970 176.000 0.016 0.000 0.933 237 Q CA 0.693 56.496 55.803 0.001 0.000 0.939 237 Q CB -0.039 28.713 28.738 0.023 0.000 1.044 237 Q HN 0.434 nan 8.270 nan 0.000 0.513 238 C N 0.800 120.111 119.300 0.017 0.000 2.492 238 C HA 0.050 4.510 4.460 0.000 0.000 0.279 238 C C 2.435 177.430 174.990 0.008 0.000 1.335 238 C CA 0.350 59.381 59.018 0.022 0.000 1.734 238 C CB -0.950 26.801 27.740 0.018 0.000 2.027 238 C HN 0.649 nan 8.230 nan 0.000 0.496 239 N N 1.231 119.909 118.700 -0.037 0.000 2.104 239 N HA -0.123 4.617 4.740 0.000 0.000 0.190 239 N C 1.675 177.148 175.510 -0.062 0.000 1.024 239 N CA 1.451 54.470 53.050 -0.051 0.000 0.853 239 N CB -0.045 38.353 38.487 -0.148 0.000 1.008 239 N HN 0.582 nan 8.380 nan 0.000 0.424 240 K N 0.317 120.655 120.400 -0.103 0.000 2.078 240 K HA 0.018 4.338 4.320 0.000 0.000 0.203 240 K C 2.090 178.732 176.600 0.069 0.000 1.043 240 K CA 0.168 56.398 56.287 -0.095 0.000 0.960 240 K CB -0.118 32.312 32.500 -0.117 0.000 0.761 240 K HN 0.030 nan 8.250 nan 0.000 0.448 241 R N 1.030 121.557 120.500 0.045 0.000 2.159 241 R HA -0.133 4.207 4.340 0.000 0.000 0.252 241 R C 0.188 176.542 176.300 0.091 0.000 1.144 241 R CA 1.890 58.026 56.100 0.060 0.000 0.961 241 R CB -0.136 30.191 30.300 0.045 0.000 0.877 241 R HN -0.053 nan 8.270 nan 0.000 0.444 242 S N -0.436 115.332 115.700 0.115 0.000 2.217 242 S HA 0.265 4.735 4.470 0.000 0.000 0.168 242 S C -0.832 173.902 174.600 0.223 0.000 1.526 242 S CA -0.678 57.599 58.200 0.128 0.000 1.150 242 S CB 0.707 63.957 63.200 0.084 0.000 1.158 242 S HN 0.335 nan 8.310 nan 0.000 0.473 243 F N 1.677 121.645 119.950 0.030 0.000 2.834 243 F HA 0.347 4.874 4.527 0.000 0.000 0.332 243 F C 0.797 176.619 175.800 0.037 0.000 1.056 243 F CA 0.173 58.193 58.000 0.032 0.000 1.178 243 F CB 0.555 39.563 39.000 0.013 0.000 1.037 243 F HN 0.466 nan 8.300 nan 0.000 0.580 249 V N 1.417 121.363 119.914 0.054 0.000 2.863 249 V HA 0.241 4.361 4.120 0.000 0.000 0.307 249 V C 0.517 176.625 176.094 0.024 0.000 1.061 249 V CA -0.091 62.208 62.300 -0.002 0.000 1.024 249 V CB 1.796 33.574 31.823 -0.076 0.000 1.049 249 V HN 0.444 nan 8.190 nan 0.000 0.471 250 T N 6.606 121.168 114.554 0.013 0.000 2.793 250 T HA 0.121 4.471 4.350 0.000 0.000 0.289 250 T C -2.363 172.420 174.700 0.138 0.000 0.956 250 T CA -0.311 61.821 62.100 0.053 0.000 1.177 250 T CB 0.401 69.287 68.868 0.031 0.000 0.897 250 T HN 0.464 nan 8.240 nan 0.000 0.533 251 P HA -0.003 nan 4.420 nan 0.000 0.268 251 P C -0.240 177.023 177.300 -0.062 0.000 1.208 251 P CA -0.557 62.574 63.100 0.051 0.000 0.777 251 P CB 0.488 32.214 31.700 0.042 0.000 0.875 252 W N 5.255 126.296 121.300 -0.431 0.000 2.304 252 W HA 0.163 4.823 4.660 0.000 0.000 0.313 252 W C -2.169 174.207 176.519 -0.239 0.000 1.323 252 W CA -1.893 55.121 57.345 -0.553 0.000 1.223 252 W CB 0.480 29.597 29.460 -0.571 0.000 1.237 252 W HN 0.337 nan 8.180 nan 0.000 0.535 253 P HA 0.221 nan 4.420 nan 0.000 0.276 253 P C -1.093 175.995 177.300 -0.353 0.000 1.235 253 P CA 0.051 62.892 63.100 -0.432 0.000 0.772 253 P CB 2.010 33.427 31.700 -0.472 0.000 0.871 264 R N -0.194 120.225 120.500 -0.135 0.000 2.092 264 R HA -0.159 4.181 4.340 0.000 0.000 0.231 264 R C 2.143 178.408 176.300 -0.059 0.000 1.119 264 R CA 2.131 58.167 56.100 -0.107 0.000 0.970 264 R CB -0.129 30.118 30.300 -0.088 0.000 0.864 264 R HN 0.475 nan 8.270 nan 0.000 0.440 265 Q N 0.943 120.713 119.800 -0.051 0.000 2.084 265 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 265 Q C 1.873 177.901 176.000 0.047 0.000 0.978 265 Q CA 2.069 57.883 55.803 0.019 0.000 0.844 265 Q CB -0.184 28.552 28.738 -0.004 0.000 0.898 265 Q HN 0.474 nan 8.270 nan 0.000 0.426 266 Q N -0.710 119.047 119.800 -0.072 0.000 2.172 266 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 266 Q C 1.920 177.813 176.000 -0.177 0.000 0.964 266 Q CA 0.784 56.519 55.803 -0.113 0.000 0.855 266 Q CB 0.080 28.718 28.738 -0.167 0.000 0.918 266 Q HN 0.329 nan 8.270 nan 0.000 0.444 267 R N -0.501 119.815 120.500 -0.307 0.000 2.081 267 R HA -0.147 4.193 4.340 0.000 0.000 0.235 267 R C 2.088 178.355 176.300 -0.056 0.000 1.131 267 R CA 1.623 57.470 56.100 -0.421 0.000 0.960 267 R CB -0.396 29.584 30.300 -0.532 0.000 0.856 267 R HN 0.258 nan 8.270 nan 0.000 0.436 268 F N 1.228 121.169 119.950 -0.016 0.000 2.186 268 F HA -0.040 4.487 4.527 0.000 0.000 0.299 268 F C 2.202 178.077 175.800 0.125 0.000 1.090 268 F CA 1.049 59.138 58.000 0.148 0.000 1.307 268 F CB -0.221 38.848 39.000 0.115 0.000 1.019 268 F HN -0.022 nan 8.300 nan 0.000 0.489 269 A N -0.654 122.222 122.820 0.093 0.000 1.873 269 A HA -0.224 4.096 4.320 0.000 0.000 0.215 269 A C 2.017 179.581 177.584 -0.033 0.000 1.186 269 A CA 1.787 53.828 52.037 0.006 0.000 0.616 269 A CB -1.391 17.634 19.000 0.042 0.000 0.823 269 A HN 0.601 nan 8.150 nan 0.000 0.442 270 H N -1.134 117.861 119.070 -0.126 0.000 2.255 270 H HA -0.232 4.324 4.556 0.000 0.000 0.290 270 H C 1.637 176.886 175.328 -0.131 0.000 1.087 270 H CA 2.805 58.751 56.048 -0.169 0.000 1.213 270 H CB -0.434 29.198 29.762 -0.218 0.000 1.349 270 H HN 0.403 nan 8.280 nan 0.000 0.487 271 F N 0.237 120.164 119.950 -0.039 0.000 2.171 271 F HA -0.141 4.386 4.527 0.000 0.000 0.300 271 F C 2.933 178.590 175.800 -0.239 0.000 1.090 271 F CA 1.679 59.584 58.000 -0.158 0.000 1.293 271 F CB -1.191 37.800 39.000 -0.015 0.000 1.013 271 F HN 0.453 nan 8.300 nan 0.000 0.486 272 T N -3.016 111.472 114.554 -0.109 0.000 2.951 272 T HA -0.089 4.261 4.350 0.000 0.000 0.268 272 T C 1.677 176.316 174.700 -0.102 0.000 1.073 272 T CA 1.088 63.099 62.100 -0.149 0.000 1.134 272 T CB -0.361 68.335 68.868 -0.287 0.000 0.884 272 T HN 0.317 nan 8.240 nan 0.000 0.479 273 E N 0.980 121.104 120.200 -0.126 0.000 2.107 273 E HA 0.058 4.408 4.350 0.000 0.000 0.191 273 E C 2.155 178.671 176.600 -0.142 0.000 0.982 273 E CA 0.744 57.070 56.400 -0.124 0.000 0.809 273 E CB -0.258 29.363 29.700 -0.133 0.000 0.756 273 E HN 0.484 nan 8.360 nan 0.000 0.459 274 L N 0.454 121.556 121.223 -0.201 0.000 2.083 274 L HA -0.148 4.192 4.340 0.000 0.000 0.209 274 L C 2.492 179.274 176.870 -0.147 0.000 1.083 274 L CA 0.932 55.653 54.840 -0.198 0.000 0.752 274 L CB -0.364 41.522 42.059 -0.289 0.000 0.899 274 L HN 0.135 nan 8.230 nan 0.000 0.433 275 A N -0.296 122.459 122.820 -0.109 0.000 2.016 275 A HA -0.061 4.259 4.320 0.000 0.000 0.217 275 A C 2.189 179.762 177.584 -0.019 0.000 1.162 275 A CA 0.850 52.871 52.037 -0.028 0.000 0.662 275 A CB -0.379 18.671 19.000 0.083 0.000 0.812 275 A HN 0.318 nan 8.150 nan 0.000 0.450 276 I N 0.054 120.590 120.570 -0.056 0.000 2.233 276 I HA -0.196 3.974 4.170 0.000 0.000 0.243 276 I C 1.989 178.072 176.117 -0.056 0.000 1.093 276 I CA 0.729 61.986 61.300 -0.073 0.000 1.380 276 I CB -0.170 37.787 38.000 -0.072 0.000 1.067 276 I HN 0.212 nan 8.210 nan 0.000 0.413 277 I N 0.750 121.293 120.570 -0.045 0.000 2.194 277 I HA -0.318 3.852 4.170 0.000 0.000 0.246 277 I C 2.878 178.989 176.117 -0.010 0.000 1.093 277 I CA 2.014 63.303 61.300 -0.019 0.000 1.355 277 I CB -1.829 36.168 38.000 -0.006 0.000 1.046 277 I HN 0.336 nan 8.210 nan 0.000 0.413 278 S N 0.928 116.617 115.700 -0.019 0.000 2.355 278 S HA -0.116 4.354 4.470 0.000 0.000 0.222 278 S C 2.179 176.776 174.600 -0.005 0.000 1.031 278 S CA 1.486 59.683 58.200 -0.005 0.000 0.993 278 S CB -0.943 62.251 63.200 -0.010 0.000 0.859 278 S HN 0.204 nan 8.310 nan 0.000 0.453 279 V N 2.232 122.135 119.914 -0.019 0.000 2.324 279 V HA -0.239 3.881 4.120 0.000 0.000 0.250 279 V C 2.941 179.011 176.094 -0.041 0.000 1.060 279 V CA 2.364 64.636 62.300 -0.046 0.000 1.042 279 V CB -1.018 30.723 31.823 -0.136 0.000 0.650 279 V HN 0.599 nan 8.190 nan 0.000 0.450 280 Q N -0.690 119.090 119.800 -0.034 0.000 2.119 280 Q HA -0.237 4.103 4.340 0.000 0.000 0.201 280 Q C 2.287 178.289 176.000 0.003 0.000 0.972 280 Q CA 1.672 57.465 55.803 -0.018 0.000 0.847 280 Q CB -0.122 28.608 28.738 -0.013 0.000 0.903 280 Q HN 0.708 nan 8.270 nan 0.000 0.433 281 E N 0.339 120.544 120.200 0.009 0.000 2.106 281 E HA -0.138 4.212 4.350 0.000 0.000 0.192 281 E C 1.819 178.439 176.600 0.032 0.000 0.984 281 E CA 0.716 57.128 56.400 0.021 0.000 0.806 281 E CB 0.052 29.757 29.700 0.009 0.000 0.750 281 E HN 0.320 nan 8.360 nan 0.000 0.458 282 I N 0.186 120.764 120.570 0.012 0.000 2.315 282 I HA -0.223 3.947 4.170 0.000 0.000 0.248 282 I C 2.151 178.272 176.117 0.006 0.000 1.117 282 I CA 0.620 61.932 61.300 0.020 0.000 1.404 282 I CB -0.017 37.982 38.000 -0.001 0.000 1.071 282 I HN -0.013 nan 8.210 nan 0.000 0.419 283 V N 0.682 120.590 119.914 -0.010 0.000 2.427 283 V HA -0.264 3.856 4.120 0.000 0.000 0.248 283 V C 1.967 178.053 176.094 -0.013 0.000 1.051 283 V CA 1.875 64.162 62.300 -0.021 0.000 1.048 283 V CB -0.659 31.158 31.823 -0.009 0.000 0.666 283 V HN 0.384 nan 8.190 nan 0.000 0.456 284 D N -0.399 120.013 120.400 0.020 0.000 2.144 284 D HA -0.170 4.470 4.640 0.000 0.000 0.199 284 D C 1.815 178.143 176.300 0.047 0.000 0.984 284 D CA 1.232 55.253 54.000 0.035 0.000 0.834 284 D CB -0.281 40.551 40.800 0.053 0.000 0.955 284 D HN 0.477 nan 8.370 nan 0.000 0.465 285 F N 1.475 121.362 119.950 -0.105 0.000 2.128 285 F HA 0.072 4.599 4.527 0.000 0.000 0.295 285 F C 2.127 177.811 175.800 -0.193 0.000 1.100 285 F CA 1.203 59.130 58.000 -0.122 0.000 1.260 285 F CB -0.366 38.560 39.000 -0.124 0.000 1.009 285 F HN -0.068 nan 8.300 nan 0.000 0.476 286 A N 0.450 123.004 122.820 -0.443 0.000 2.121 286 A HA -0.110 4.210 4.320 0.000 0.000 0.218 286 A C 2.145 179.287 177.584 -0.737 0.000 1.154 286 A CA 1.071 52.576 52.037 -0.887 0.000 0.679 286 A CB -0.656 17.641 19.000 -1.173 0.000 0.795 286 A HN 0.404 nan 8.150 nan 0.000 0.458 287 K N -0.179 120.039 120.400 -0.304 0.000 2.217 287 K HA -0.094 4.226 4.320 0.000 0.000 0.202 287 K C 1.365 177.935 176.600 -0.050 0.000 1.051 287 K CA 1.002 57.277 56.287 -0.020 0.000 0.952 287 K CB -0.027 32.490 32.500 0.029 0.000 0.736 287 K HN 0.610 nan 8.250 nan 0.000 0.453 288 Q N 0.407 120.093 119.800 -0.190 0.000 2.392 288 Q HA 0.074 4.414 4.340 0.000 0.000 0.203 288 Q C 0.625 176.504 176.000 -0.203 0.000 0.917 288 Q CA 0.208 55.916 55.803 -0.158 0.000 0.939 288 Q CB -0.063 28.591 28.738 -0.140 0.000 1.063 288 Q HN -0.010 nan 8.270 nan 0.000 0.516 289 V N 5.551 125.271 119.914 -0.323 0.000 2.439 289 V HA 0.119 4.239 4.120 0.000 0.000 0.271 289 V C -2.084 174.086 176.094 0.125 0.000 1.040 289 V CA -1.348 60.837 62.300 -0.192 0.000 1.002 289 V CB 0.540 32.156 31.823 -0.345 0.000 1.000 289 V HN 0.081 nan 8.190 nan 0.000 0.477 290 P HA 0.217 nan 4.420 nan 0.000 0.265 290 P C 0.826 178.259 177.300 0.223 0.000 1.222 290 P CA 0.893 64.103 63.100 0.184 0.000 0.767 290 P CB 0.691 32.475 31.700 0.141 0.000 0.801 291 G N 2.599 111.503 108.800 0.175 0.000 2.163 291 G HA2 -0.318 3.642 3.960 0.000 0.000 0.213 291 G HA3 -0.318 3.642 3.960 0.000 0.000 0.213 291 G C 0.316 175.358 174.900 0.237 0.000 0.991 291 G CA -0.030 45.139 45.100 0.114 0.000 0.653 291 G HN 0.471 nan 8.290 nan 0.000 0.518 292 F N 0.846 120.931 119.950 0.224 0.000 2.262 292 F HA 0.378 4.905 4.527 0.000 0.000 0.292 292 F C 2.420 178.287 175.800 0.112 0.000 1.081 292 F CA 1.507 59.657 58.000 0.250 0.000 1.355 292 F CB -0.086 39.018 39.000 0.174 0.000 1.069 292 F HN 0.130 nan 8.300 nan 0.000 0.506 293 L N -0.029 121.298 121.223 0.173 0.000 2.093 293 L HA -0.184 4.156 4.340 0.000 0.000 0.208 293 L C 2.465 179.329 176.870 -0.010 0.000 1.085 293 L CA 1.211 56.082 54.840 0.051 0.000 0.755 293 L CB -0.971 41.138 42.059 0.082 0.000 0.904 293 L HN 0.213 nan 8.230 nan 0.000 0.435 294 Q N 0.691 120.499 119.800 0.014 0.000 2.364 294 Q HA -0.103 4.237 4.340 0.000 0.000 0.209 294 Q C 1.150 177.127 176.000 -0.038 0.000 0.977 294 Q CA 0.653 56.451 55.803 -0.008 0.000 0.885 294 Q CB 0.123 28.862 28.738 0.002 0.000 0.941 294 Q HN 0.449 nan 8.270 nan 0.000 0.464 295 L N -0.281 120.897 121.223 -0.074 0.000 2.470 295 L HA 0.193 4.533 4.340 0.000 0.000 0.243 295 L C 0.818 177.619 176.870 -0.115 0.000 1.227 295 L CA -0.068 54.709 54.840 -0.105 0.000 0.824 295 L CB 0.304 42.262 42.059 -0.169 0.000 1.175 295 L HN 0.130 nan 8.230 nan 0.000 0.503 296 G N -0.099 108.641 108.800 -0.099 0.000 2.544 296 G HA2 0.082 4.042 3.960 0.000 0.000 0.242 296 G HA3 0.082 4.042 3.960 0.000 0.000 0.242 296 G C 0.528 175.350 174.900 -0.129 0.000 1.247 296 G CA -0.225 44.822 45.100 -0.088 0.000 0.840 296 G HN 0.736 nan 8.290 nan 0.000 0.578 297 R N -0.055 120.390 120.500 -0.093 0.000 2.093 297 R HA -0.005 4.335 4.340 0.000 0.000 0.224 297 R C 2.388 178.646 176.300 -0.070 0.000 1.101 297 R CA 1.275 57.321 56.100 -0.091 0.000 0.979 297 R CB 0.000 30.271 30.300 -0.049 0.000 0.877 297 R HN 0.770 nan 8.270 nan 0.000 0.441 298 E N 0.124 120.295 120.200 -0.048 0.000 2.150 298 E HA -0.168 4.182 4.350 0.000 0.000 0.193 298 E C 1.269 177.850 176.600 -0.033 0.000 0.985 298 E CA 0.991 57.374 56.400 -0.029 0.000 0.814 298 E CB 0.047 29.736 29.700 -0.018 0.000 0.752 298 E HN 0.310 nan 8.360 nan 0.000 0.466 299 D N 0.754 121.119 120.400 -0.058 0.000 2.178 299 D HA -0.142 4.498 4.640 0.000 0.000 0.201 299 D C 1.812 178.061 176.300 -0.086 0.000 0.980 299 D CA 0.939 54.904 54.000 -0.058 0.000 0.842 299 D CB 0.051 40.812 40.800 -0.066 0.000 0.948 299 D HN 0.295 nan 8.370 nan 0.000 0.472 300 Q N -0.014 119.676 119.800 -0.182 0.000 2.167 300 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 300 Q C 2.393 178.450 176.000 0.094 0.000 0.970 300 Q CA 0.589 56.282 55.803 -0.184 0.000 0.855 300 Q CB 0.155 28.694 28.738 -0.332 0.000 0.911 300 Q HN 0.358 nan 8.270 nan 0.000 0.438 301 I N 0.488 121.081 120.570 0.039 0.000 2.252 301 I HA -0.248 3.922 4.170 0.000 0.000 0.245 301 I C 2.363 178.516 176.117 0.059 0.000 1.102 301 I CA 1.052 62.383 61.300 0.053 0.000 1.385 301 I CB -0.312 37.703 38.000 0.025 0.000 1.064 301 I HN 0.136 nan 8.210 nan 0.000 0.414 302 A N 0.798 123.648 122.820 0.051 0.000 1.898 302 A HA -0.039 4.281 4.320 0.000 0.000 0.214 302 A C 2.297 179.922 177.584 0.069 0.000 1.183 302 A CA 0.943 53.012 52.037 0.053 0.000 0.622 302 A CB -0.694 18.331 19.000 0.042 0.000 0.824 302 A HN 0.328 nan 8.150 nan 0.000 0.444 303 L N -0.473 120.803 121.223 0.088 0.000 2.046 303 L HA -0.162 4.178 4.340 0.000 0.000 0.208 303 L C 2.469 179.391 176.870 0.087 0.000 1.077 303 L CA 0.819 55.719 54.840 0.100 0.000 0.747 303 L CB -0.447 41.706 42.059 0.157 0.000 0.896 303 L HN 0.323 nan 8.230 nan 0.000 0.432 304 L N -0.229 121.059 121.223 0.108 0.000 2.131 304 L HA -0.156 4.184 4.340 0.000 0.000 0.206 304 L C 2.492 179.401 176.870 0.065 0.000 1.087 304 L CA 1.508 56.392 54.840 0.073 0.000 0.767 304 L CB -0.711 41.400 42.059 0.087 0.000 0.917 304 L HN 0.276 nan 8.230 nan 0.000 0.441 305 K N -0.253 120.189 120.400 0.069 0.000 2.103 305 K HA -0.145 4.175 4.320 0.000 0.000 0.207 305 K C 1.995 178.671 176.600 0.127 0.000 1.048 305 K CA 1.551 57.889 56.287 0.085 0.000 0.930 305 K CB 0.053 32.596 32.500 0.071 0.000 0.716 305 K HN 0.279 nan 8.250 nan 0.000 0.444 306 A N -0.616 122.261 122.820 0.095 0.000 2.030 306 A HA 0.004 4.324 4.320 0.000 0.000 0.215 306 A C 1.995 179.616 177.584 0.062 0.000 1.164 306 A CA 1.094 53.181 52.037 0.083 0.000 0.697 306 A CB -0.040 18.997 19.000 0.061 0.000 0.827 306 A HN 0.176 nan 8.150 nan 0.000 0.457 307 S N -1.035 114.697 115.700 0.053 0.000 2.458 307 S HA -0.041 4.429 4.470 0.000 0.000 0.223 307 S C 1.965 176.584 174.600 0.031 0.000 1.019 307 S CA 1.387 59.599 58.200 0.022 0.000 0.937 307 S CB -0.279 62.915 63.200 -0.010 0.000 0.788 307 S HN 0.618 nan 8.310 nan 0.000 0.511 308 T N 2.278 116.882 114.554 0.082 0.000 2.684 308 T HA -0.090 4.260 4.350 0.000 0.000 0.267 308 T C 1.661 176.432 174.700 0.118 0.000 1.036 308 T CA 1.456 63.621 62.100 0.108 0.000 1.148 308 T CB -0.366 68.594 68.868 0.153 0.000 0.863 308 T HN 0.333 nan 8.240 nan 0.000 0.436 309 I N 1.369 122.011 120.570 0.121 0.000 2.286 309 I HA -0.116 4.054 4.170 0.000 0.000 0.248 309 I C 2.207 178.248 176.117 -0.128 0.000 1.115 309 I CA 1.462 62.698 61.300 -0.107 0.000 1.392 309 I CB -0.341 37.376 38.000 -0.472 0.000 1.065 309 I HN 0.287 nan 8.210 nan 0.000 0.418 310 E N 0.053 120.202 120.200 -0.084 0.000 2.106 310 E HA -0.181 4.169 4.350 0.000 0.000 0.192 310 E C 2.261 178.828 176.600 -0.054 0.000 0.984 310 E CA 1.576 57.919 56.400 -0.096 0.000 0.806 310 E CB -0.168 29.493 29.700 -0.065 0.000 0.750 310 E HN 0.530 nan 8.360 nan 0.000 0.458 311 I N 0.558 121.114 120.570 -0.023 0.000 2.353 311 I HA -0.225 3.945 4.170 0.000 0.000 0.248 311 I C 2.430 178.542 176.117 -0.008 0.000 1.119 311 I CA 0.778 62.073 61.300 -0.008 0.000 1.417 311 I CB -0.134 37.857 38.000 -0.016 0.000 1.078 311 I HN 0.115 nan 8.210 nan 0.000 0.421 312 M N 0.236 119.831 119.600 -0.009 0.000 2.080 312 M HA -0.229 4.251 4.480 0.000 0.000 0.260 312 M C 2.408 178.698 176.300 -0.016 0.000 1.068 312 M CA 2.006 57.303 55.300 -0.005 0.000 1.109 312 M CB -0.438 32.165 32.600 0.004 0.000 1.342 312 M HN 0.235 nan 8.290 nan 0.000 0.405 313 L N -0.313 120.870 121.223 -0.067 0.000 2.012 313 L HA -0.258 4.082 4.340 0.000 0.000 0.210 313 L C 2.443 179.362 176.870 0.082 0.000 1.073 313 L CA 0.846 55.636 54.840 -0.084 0.000 0.748 313 L CB -0.665 41.231 42.059 -0.270 0.000 0.891 313 L HN 0.272 nan 8.230 nan 0.000 0.431 314 L N -0.350 120.943 121.223 0.118 0.000 2.042 314 L HA -0.208 4.132 4.340 0.000 0.000 0.210 314 L C 2.661 179.595 176.870 0.106 0.000 1.076 314 L CA 1.747 56.733 54.840 0.242 0.000 0.749 314 L CB -0.831 41.355 42.059 0.211 0.000 0.893 314 L HN 0.248 nan 8.230 nan 0.000 0.432 315 E N -1.259 118.950 120.200 0.015 0.000 2.152 315 E HA -0.120 4.230 4.350 0.000 0.000 0.192 315 E C 2.057 178.655 176.600 -0.003 0.000 0.983 315 E CA 1.306 57.670 56.400 -0.061 0.000 0.818 315 E CB -0.162 29.515 29.700 -0.039 0.000 0.758 315 E HN 0.475 nan 8.360 nan 0.000 0.467 316 T N 1.300 115.896 114.554 0.071 0.000 2.674 316 T HA -0.130 4.221 4.350 0.000 0.000 0.265 316 T C 1.983 176.691 174.700 0.014 0.000 1.039 316 T CA 1.564 63.725 62.100 0.102 0.000 1.150 316 T CB -0.236 68.685 68.868 0.089 0.000 0.864 316 T HN 0.267 nan 8.240 nan 0.000 0.427 317 A N 1.623 124.474 122.820 0.051 0.000 1.917 317 A HA -0.190 4.130 4.320 0.000 0.000 0.219 317 A C 2.262 179.861 177.584 0.024 0.000 1.182 317 A CA 2.068 54.130 52.037 0.041 0.000 0.633 317 A CB -0.657 18.397 19.000 0.090 0.000 0.819 317 A HN 0.438 nan 8.150 nan 0.000 0.448 318 R N -0.634 119.794 120.500 -0.119 0.000 2.152 318 R HA -0.054 4.286 4.340 0.000 0.000 0.232 318 R C 1.662 177.872 176.300 -0.151 0.000 1.117 318 R CA 1.343 57.250 56.100 -0.322 0.000 0.981 318 R CB -0.103 29.739 30.300 -0.763 0.000 0.870 318 R HN 0.494 nan 8.270 nan 0.000 0.451 319 R N -1.106 119.340 120.500 -0.090 0.000 2.359 319 R HA 0.018 4.358 4.340 0.000 0.000 0.231 319 R C -0.536 175.716 176.300 -0.080 0.000 0.913 319 R CA -0.200 55.846 56.100 -0.090 0.000 1.075 319 R CB 0.300 30.539 30.300 -0.101 0.000 1.087 319 R HN 0.103 nan 8.270 nan 0.000 0.515 320 Y N 1.536 121.752 120.300 -0.140 0.000 2.336 320 Y HA 0.221 4.771 4.550 0.000 0.000 0.335 320 Y C -0.498 175.377 175.900 -0.041 0.000 1.046 320 Y CA -1.347 56.683 58.100 -0.116 0.000 1.198 320 Y CB 0.490 38.868 38.460 -0.136 0.000 1.182 320 Y HN -0.143 nan 8.280 nan 0.000 0.502 321 N N 4.065 122.348 118.700 -0.694 0.000 2.476 321 N HA 0.087 4.827 4.740 0.000 0.000 0.257 321 N C 0.043 175.109 175.510 -0.741 0.000 0.970 321 N CA -0.307 52.433 53.050 -0.516 0.000 0.938 321 N CB 0.384 38.697 38.487 -0.290 0.000 1.144 321 N HN 0.851 nan 8.380 nan 0.000 0.500 322 H N 2.165 120.893 119.070 -0.571 0.000 2.524 322 H HA 0.045 4.601 4.556 0.000 0.000 0.282 322 H C 1.342 176.594 175.328 -0.126 0.000 1.016 322 H CA 1.507 57.383 56.048 -0.287 0.000 1.270 322 H CB 0.475 30.269 29.762 0.054 0.000 1.394 322 H HN 0.780 nan 8.280 nan 0.000 0.568 323 E N -0.575 119.518 120.200 -0.178 0.000 2.152 323 E HA -0.107 4.243 4.350 0.000 0.000 0.192 323 E C 1.411 177.908 176.600 -0.172 0.000 0.983 323 E CA 1.482 57.789 56.400 -0.156 0.000 0.818 323 E CB 0.189 29.838 29.700 -0.085 0.000 0.758 323 E HN 0.583 nan 8.360 nan 0.000 0.467 324 T N -2.640 111.802 114.554 -0.186 0.000 3.001 324 T HA 0.122 4.472 4.350 0.000 0.000 0.251 324 T C 0.248 174.888 174.700 -0.099 0.000 1.040 324 T CA 0.251 62.272 62.100 -0.131 0.000 0.985 324 T CB 0.010 68.809 68.868 -0.114 0.000 1.011 324 T HN 0.261 nan 8.240 nan 0.000 0.509 325 E N 0.042 120.147 120.200 -0.159 0.000 2.403 325 E HA -0.185 4.165 4.350 0.000 0.000 0.241 325 E C -0.591 176.184 176.600 0.292 0.000 1.201 325 E CA 0.186 56.638 56.400 0.088 0.000 0.721 325 E CB -2.667 27.142 29.700 0.182 0.000 1.245 325 E HN 0.613 nan 8.360 nan 0.000 0.392 326 C N 0.138 119.462 119.300 0.040 0.000 2.529 326 C HA 0.661 5.121 4.460 0.000 0.000 0.329 326 C C 0.687 175.693 174.990 0.027 0.000 1.194 326 C CA -0.786 58.320 59.018 0.147 0.000 1.779 326 C CB 0.900 28.651 27.740 0.018 0.000 2.322 326 C HN 0.283 nan 8.230 nan 0.000 0.500 327 I N 1.809 122.429 120.570 0.083 0.000 2.321 327 I HA 0.258 4.428 4.170 0.000 0.000 0.291 327 I C 0.151 176.035 176.117 -0.389 0.000 0.998 327 I CA 0.420 61.619 61.300 -0.168 0.000 1.227 327 I CB 1.230 39.093 38.000 -0.228 0.000 1.368 327 I HN 0.601 nan 8.210 nan 0.000 0.466 328 T N 6.956 121.291 114.554 -0.366 0.000 2.781 328 T HA 0.447 4.797 4.350 0.000 0.000 0.305 328 T C -0.277 174.270 174.700 -0.254 0.000 1.001 328 T CA -0.210 61.709 62.100 -0.301 0.000 0.950 328 T CB -0.071 68.695 68.868 -0.171 0.000 0.955 328 T HN 0.142 nan 8.240 nan 0.000 0.471 329 F N 4.142 124.186 119.950 0.157 0.000 2.385 329 F HA 0.531 5.058 4.527 0.000 0.000 0.336 329 F C 1.209 177.103 175.800 0.157 0.000 1.100 329 F CA -1.062 57.056 58.000 0.197 0.000 1.116 329 F CB 0.498 39.679 39.000 0.301 0.000 1.166 329 F HN 0.434 nan 8.300 nan 0.000 0.511 330 L N 0.041 121.447 121.223 0.305 0.000 6.889 330 L HA -0.435 3.905 4.340 0.000 0.000 0.053 330 L C 1.499 178.289 176.870 -0.133 0.000 1.907 330 L CA 1.034 55.870 54.840 -0.007 0.000 1.578 330 L CB -1.106 40.901 42.059 -0.086 0.000 2.819 330 L HN 0.693 nan 8.230 nan 0.000 1.095 331 K N -0.451 119.638 120.400 -0.518 0.000 2.102 331 K HA 0.019 4.339 4.320 0.000 0.000 0.206 331 K C 0.941 177.400 176.600 -0.234 0.000 1.031 331 K CA 1.567 57.697 56.287 -0.262 0.000 0.962 331 K CB 0.144 32.410 32.500 -0.390 0.000 0.811 331 K HN 0.604 nan 8.250 nan 0.000 0.453 332 D N -0.675 119.454 120.400 -0.451 0.000 2.500 332 D HA 0.068 4.708 4.640 0.000 0.000 0.217 332 D C -0.565 175.515 176.300 -0.367 0.000 1.159 332 D CA -0.096 53.672 54.000 -0.386 0.000 0.828 332 D CB 0.508 41.065 40.800 -0.405 0.000 1.039 332 D HN 0.093 nan 8.370 nan 0.000 0.512 333 F N 2.148 122.002 119.950 -0.160 0.000 2.464 333 F HA 0.182 4.709 4.527 0.000 0.000 0.353 333 F C 0.693 176.109 175.800 -0.639 0.000 1.191 333 F CA 0.136 57.969 58.000 -0.278 0.000 1.147 333 F CB 0.681 39.758 39.000 0.128 0.000 1.294 333 F HN -0.419 nan 8.300 nan 0.000 0.583 334 T N 3.173 117.241 114.554 -0.810 0.000 2.807 334 T HA 0.490 4.840 4.350 0.000 0.000 0.279 334 T C -1.061 173.081 174.700 -0.931 0.000 0.993 334 T CA -0.590 61.102 62.100 -0.680 0.000 0.970 334 T CB 0.866 69.522 68.868 -0.353 0.000 0.950 334 T HN 0.269 nan 8.240 nan 0.000 0.441 335 Y N 1.043 121.289 120.300 -0.090 0.000 2.433 335 Y HA 0.466 5.016 4.550 0.000 0.000 0.337 335 Y C 0.656 176.655 175.900 0.165 0.000 1.026 335 Y CA -1.234 56.807 58.100 -0.098 0.000 1.037 335 Y CB 1.825 40.095 38.460 -0.315 0.000 1.245 335 Y HN 0.714 nan 8.280 nan 0.000 0.443 336 S N 1.386 117.277 115.700 0.319 0.000 2.681 336 S HA 0.333 4.803 4.470 0.000 0.000 0.270 336 S C 0.993 175.846 174.600 0.422 0.000 1.209 336 S CA -0.842 57.565 58.200 0.346 0.000 0.988 336 S CB 1.556 64.862 63.200 0.178 0.000 1.006 336 S HN 0.813 nan 8.310 nan 0.000 0.558 337 K N 0.333 120.768 120.400 0.058 0.000 2.107 337 K HA -0.246 4.074 4.320 0.000 0.000 0.211 337 K C 1.554 178.273 176.600 0.199 0.000 1.049 337 K CA 2.295 58.520 56.287 -0.104 0.000 0.927 337 K CB -0.489 31.760 32.500 -0.417 0.000 0.714 337 K HN 0.731 nan 8.250 nan 0.000 0.452 338 D N 0.499 120.998 120.400 0.164 0.000 2.117 338 D HA -0.140 4.500 4.640 0.000 0.000 0.197 338 D C 1.424 177.900 176.300 0.293 0.000 0.987 338 D CA 1.201 55.324 54.000 0.205 0.000 0.829 338 D CB 0.071 40.963 40.800 0.154 0.000 0.961 338 D HN 0.145 nan 8.370 nan 0.000 0.460 339 D N -0.677 119.900 120.400 0.295 0.000 2.178 339 D HA -0.148 4.492 4.640 0.000 0.000 0.201 339 D C 1.863 178.377 176.300 0.356 0.000 0.980 339 D CA 0.650 54.854 54.000 0.340 0.000 0.842 339 D CB -0.309 40.605 40.800 0.191 0.000 0.948 339 D HN 0.353 nan 8.370 nan 0.000 0.472 340 F N 0.233 120.437 119.950 0.423 0.000 2.146 340 F HA -0.119 4.408 4.527 0.000 0.000 0.298 340 F C 2.505 178.532 175.800 0.379 0.000 1.096 340 F CA 0.871 59.098 58.000 0.378 0.000 1.275 340 F CB -0.388 38.740 39.000 0.214 0.000 1.008 340 F HN 0.047 nan 8.300 nan 0.000 0.480 341 H N 0.378 119.677 119.070 0.381 0.000 2.423 341 H HA 0.015 4.571 4.556 0.000 0.000 0.297 341 H C 2.178 177.641 175.328 0.225 0.000 1.075 341 H CA 1.403 57.606 56.048 0.259 0.000 1.342 341 H CB 0.024 29.889 29.762 0.172 0.000 1.395 341 H HN -0.020 nan 8.280 nan 0.000 0.530 342 R N -0.351 120.288 120.500 0.231 0.000 2.189 342 R HA 0.022 4.362 4.340 0.000 0.000 0.223 342 R C 1.866 178.221 176.300 0.091 0.000 1.092 342 R CA 0.826 56.996 56.100 0.117 0.000 0.989 342 R CB -0.033 30.361 30.300 0.157 0.000 0.876 342 R HN 0.316 nan 8.270 nan 0.000 0.457 343 A N -0.015 122.958 122.820 0.255 0.000 2.238 343 A HA 0.226 4.546 4.320 0.000 0.000 0.208 343 A C 1.340 179.068 177.584 0.241 0.000 1.177 343 A CA 0.800 53.027 52.037 0.316 0.000 0.804 343 A CB 0.041 19.449 19.000 0.680 0.000 0.823 343 A HN 0.431 nan 8.150 nan 0.000 0.482 344 G N -1.303 107.547 108.800 0.084 0.000 2.175 344 G HA2 -0.193 3.767 3.960 0.000 0.000 0.244 344 G HA3 -0.193 3.767 3.960 0.000 0.000 0.244 344 G C 0.110 175.032 174.900 0.036 0.000 0.982 344 G CA 0.115 45.184 45.100 -0.052 0.000 0.641 344 G HN 0.412 nan 8.290 nan 0.000 0.527 345 L N 1.101 122.463 121.223 0.231 0.000 2.439 345 L HA 0.339 4.680 4.340 0.000 0.000 0.269 345 L C 0.853 177.921 176.870 0.330 0.000 1.179 345 L CA -0.714 54.332 54.840 0.343 0.000 0.828 345 L CB 0.509 42.873 42.059 0.509 0.000 1.106 345 L HN 0.124 nan 8.230 nan 0.000 0.467 346 Q N 1.399 121.386 119.800 0.312 0.000 2.373 346 Q HA 0.067 4.407 4.340 0.000 0.000 0.255 346 Q C 1.044 177.229 176.000 0.309 0.000 0.980 346 Q CA -0.166 55.803 55.803 0.277 0.000 0.882 346 Q CB 1.445 30.290 28.738 0.178 0.000 1.249 346 Q HN 0.472 nan 8.270 nan 0.000 0.438 347 V N 2.356 122.410 119.914 0.234 0.000 2.427 347 V HA -0.254 3.867 4.120 0.000 0.000 0.248 347 V C 1.541 177.705 176.094 0.116 0.000 1.051 347 V CA 1.766 64.137 62.300 0.118 0.000 1.048 347 V CB -0.236 31.582 31.823 -0.008 0.000 0.666 347 V HN 0.753 nan 8.190 nan 0.000 0.456 348 E N -0.741 119.537 120.200 0.128 0.000 2.333 348 E HA -0.235 4.115 4.350 0.000 0.000 0.200 348 E C 1.687 178.404 176.600 0.195 0.000 1.010 348 E CA 1.383 57.856 56.400 0.121 0.000 0.841 348 E CB -0.178 29.578 29.700 0.093 0.000 0.757 348 E HN 0.672 nan 8.360 nan 0.000 0.508 349 F N -0.619 119.351 119.950 0.034 0.000 2.453 349 F HA 0.248 4.775 4.527 0.000 0.000 0.284 349 F C 1.576 177.391 175.800 0.025 0.000 1.065 349 F CA 0.104 58.116 58.000 0.021 0.000 1.411 349 F CB -0.020 39.001 39.000 0.034 0.000 1.131 349 F HN -0.094 nan 8.300 nan 0.000 0.582 350 I N 0.467 121.069 120.570 0.053 0.000 2.202 350 I HA -0.286 3.884 4.170 0.000 0.000 0.242 350 I C 2.020 178.154 176.117 0.028 0.000 1.091 350 I CA 1.047 62.321 61.300 -0.044 0.000 1.368 350 I CB -0.545 37.487 38.000 0.054 0.000 1.058 350 I HN 0.095 nan 8.210 nan 0.000 0.410 351 N N 0.877 119.596 118.700 0.032 0.000 2.058 351 N HA -0.122 4.618 4.740 0.000 0.000 0.191 351 N C -0.671 174.873 175.510 0.055 0.000 1.037 351 N CA 1.559 54.630 53.050 0.036 0.000 0.848 351 N CB -1.820 36.675 38.487 0.015 0.000 1.021 351 N HN 0.206 nan 8.380 nan 0.000 0.422 352 P HA -0.040 nan 4.420 nan 0.000 0.218 352 P C 1.431 178.733 177.300 0.003 0.000 1.148 352 P CA 0.867 63.982 63.100 0.025 0.000 0.822 352 P CB 0.074 31.789 31.700 0.024 0.000 0.784 353 I N -2.814 117.713 120.570 -0.071 0.000 2.406 353 I HA -0.176 3.994 4.170 0.000 0.000 0.249 353 I C 1.941 177.957 176.117 -0.169 0.000 1.122 353 I CA 1.086 62.286 61.300 -0.165 0.000 1.431 353 I CB -0.402 37.368 38.000 -0.383 0.000 1.087 353 I HN -0.147 nan 8.210 nan 0.000 0.424 354 F N 1.543 121.370 119.950 -0.204 0.000 2.146 354 F HA -0.232 4.295 4.527 0.000 0.000 0.298 354 F C 2.632 178.284 175.800 -0.248 0.000 1.096 354 F CA 1.864 59.712 58.000 -0.252 0.000 1.275 354 F CB -0.348 38.552 39.000 -0.166 0.000 1.008 354 F HN 0.190 nan 8.300 nan 0.000 0.480 355 E N -0.586 119.634 120.200 0.033 0.000 2.216 355 E HA -0.228 4.122 4.350 0.000 0.000 0.192 355 E C 2.125 178.702 176.600 -0.038 0.000 0.988 355 E CA 0.851 57.243 56.400 -0.013 0.000 0.834 355 E CB -0.938 28.775 29.700 0.022 0.000 0.772 355 E HN 0.416 nan 8.360 nan 0.000 0.479 356 F N 2.272 122.134 119.950 -0.147 0.000 2.102 356 F HA -0.136 4.391 4.527 0.000 0.000 0.298 356 F C 2.197 177.884 175.800 -0.188 0.000 1.105 356 F CA 1.796 59.710 58.000 -0.143 0.000 1.239 356 F CB -0.269 38.653 39.000 -0.132 0.000 0.991 356 F HN -0.052 nan 8.300 nan 0.000 0.474 357 S N 0.314 115.860 115.700 -0.257 0.000 2.382 357 S HA -0.164 4.306 4.470 0.000 0.000 0.228 357 S C 2.042 176.353 174.600 -0.481 0.000 1.027 357 S CA 1.167 59.099 58.200 -0.446 0.000 0.991 357 S CB -0.345 62.444 63.200 -0.686 0.000 0.823 357 S HN 0.383 nan 8.310 nan 0.000 0.469 358 R N 0.822 121.035 120.500 -0.479 0.000 2.075 358 R HA 0.024 4.364 4.340 0.000 0.000 0.232 358 R C 2.577 178.738 176.300 -0.232 0.000 1.126 358 R CA 1.194 57.113 56.100 -0.301 0.000 0.963 358 R CB -0.417 29.750 30.300 -0.222 0.000 0.858 358 R HN 0.405 nan 8.270 nan 0.000 0.435 359 A N 0.714 123.379 122.820 -0.258 0.000 1.898 359 A HA -0.147 4.173 4.320 0.000 0.000 0.216 359 A C 2.091 179.515 177.584 -0.267 0.000 1.181 359 A CA 1.109 53.006 52.037 -0.233 0.000 0.620 359 A CB -0.268 18.599 19.000 -0.220 0.000 0.819 359 A HN 0.122 nan 8.150 nan 0.000 0.442 360 M N -1.007 118.355 119.600 -0.397 0.000 2.108 360 M HA -0.120 4.360 4.480 0.000 0.000 0.261 360 M C 2.180 178.400 176.300 -0.132 0.000 1.066 360 M CA 1.729 56.829 55.300 -0.334 0.000 1.107 360 M CB -1.109 31.237 32.600 -0.424 0.000 1.356 360 M HN 0.419 nan 8.290 nan 0.000 0.406 361 R N 0.267 120.724 120.500 -0.071 0.000 2.120 361 R HA -0.042 4.298 4.340 0.000 0.000 0.234 361 R C 2.085 178.375 176.300 -0.017 0.000 1.123 361 R CA 1.385 57.500 56.100 0.024 0.000 0.975 361 R CB -0.240 30.130 30.300 0.117 0.000 0.866 361 R HN 0.293 nan 8.270 nan 0.000 0.446 362 R N -0.444 120.014 120.500 -0.070 0.000 2.235 362 R HA 0.010 4.350 4.340 0.000 0.000 0.213 362 R C 1.844 178.112 176.300 -0.054 0.000 1.059 362 R CA 0.858 56.919 56.100 -0.066 0.000 0.997 362 R CB -0.113 30.134 30.300 -0.088 0.000 0.884 362 R HN 0.263 nan 8.270 nan 0.000 0.462 363 L N -0.699 120.482 121.223 -0.070 0.000 2.179 363 L HA 0.087 4.427 4.340 0.000 0.000 0.208 363 L C 1.064 177.910 176.870 -0.040 0.000 1.096 363 L CA 0.631 55.431 54.840 -0.066 0.000 0.779 363 L CB -0.156 41.839 42.059 -0.106 0.000 0.922 363 L HN 0.380 nan 8.230 nan 0.000 0.443 364 G N 1.401 110.188 108.800 -0.021 0.000 2.298 364 G HA2 -0.259 3.701 3.960 0.000 0.000 0.287 364 G HA3 -0.259 3.701 3.960 0.000 0.000 0.287 364 G C 0.074 174.984 174.900 0.016 0.000 1.075 364 G CA -0.274 44.836 45.100 0.017 0.000 0.960 364 G HN 0.190 nan 8.290 nan 0.000 0.502 365 L N 0.835 122.034 121.223 -0.040 0.000 2.455 365 L HA 0.257 4.597 4.340 0.000 0.000 0.272 365 L C 1.126 178.047 176.870 0.086 0.000 1.174 365 L CA -0.264 54.513 54.840 -0.104 0.000 0.869 365 L CB 0.147 41.852 42.059 -0.590 0.000 1.130 365 L HN 0.539 nan 8.230 nan 0.000 0.474 366 D N 1.357 121.825 120.400 0.114 0.000 2.398 366 D HA 0.002 4.643 4.640 0.000 0.000 0.264 366 D C 0.519 176.936 176.300 0.194 0.000 1.263 366 D CA -0.501 53.596 54.000 0.162 0.000 1.037 366 D CB 0.618 41.520 40.800 0.170 0.000 1.101 366 D HN 0.358 nan 8.370 nan 0.000 0.551 367 D N -0.735 119.750 120.400 0.142 0.000 2.117 367 D HA -0.099 4.541 4.640 0.000 0.000 0.198 367 D C 2.000 178.337 176.300 0.061 0.000 0.982 367 D CA 1.806 55.875 54.000 0.115 0.000 0.828 367 D CB -0.577 40.252 40.800 0.048 0.000 0.967 367 D HN 0.517 nan 8.370 nan 0.000 0.464 368 A N 1.248 124.052 122.820 -0.027 0.000 1.908 368 A HA -0.238 4.082 4.320 0.000 0.000 0.218 368 A C 2.105 179.570 177.584 -0.198 0.000 1.181 368 A CA 1.629 53.551 52.037 -0.192 0.000 0.627 368 A CB -0.557 18.130 19.000 -0.522 0.000 0.818 368 A HN 0.207 nan 8.150 nan 0.000 0.445 369 E N -1.516 118.591 120.200 -0.155 0.000 2.047 369 E HA -0.187 4.163 4.350 0.000 0.000 0.191 369 E C 1.844 178.395 176.600 -0.082 0.000 0.987 369 E CA 1.414 57.742 56.400 -0.119 0.000 0.799 369 E CB -0.319 29.339 29.700 -0.070 0.000 0.752 369 E HN 0.796 nan 8.360 nan 0.000 0.449 370 Y N 0.452 120.736 120.300 -0.026 0.000 2.207 370 Y HA -0.248 4.302 4.550 0.000 0.000 0.287 370 Y C 2.360 178.234 175.900 -0.043 0.000 1.156 370 Y CA 1.055 59.137 58.100 -0.029 0.000 1.182 370 Y CB -0.103 38.330 38.460 -0.044 0.000 0.979 370 Y HN 0.085 nan 8.280 nan 0.000 0.521 371 A N -0.623 122.258 122.820 0.101 0.000 1.968 371 A HA -0.070 4.250 4.320 0.000 0.000 0.217 371 A C 2.101 179.743 177.584 0.096 0.000 1.169 371 A CA 1.086 53.165 52.037 0.069 0.000 0.638 371 A CB -0.741 18.299 19.000 0.068 0.000 0.812 371 A HN 0.473 nan 8.150 nan 0.000 0.446 372 L N -1.010 120.250 121.223 0.061 0.000 2.131 372 L HA -0.007 4.333 4.340 0.000 0.000 0.206 372 L C 2.502 179.424 176.870 0.086 0.000 1.087 372 L CA 0.531 55.424 54.840 0.087 0.000 0.767 372 L CB -0.304 41.799 42.059 0.073 0.000 0.917 372 L HN 0.383 nan 8.230 nan 0.000 0.441 373 L N -0.183 121.079 121.223 0.066 0.000 1.994 373 L HA -0.258 4.082 4.340 0.000 0.000 0.208 373 L C 2.506 179.411 176.870 0.059 0.000 1.071 373 L CA 1.553 56.432 54.840 0.065 0.000 0.745 373 L CB -0.153 41.923 42.059 0.027 0.000 0.892 373 L HN 0.187 nan 8.230 nan 0.000 0.431 374 I N -0.406 120.201 120.570 0.060 0.000 2.194 374 I HA -0.353 3.818 4.170 0.000 0.000 0.246 374 I C 2.707 178.818 176.117 -0.010 0.000 1.093 374 I CA 1.342 62.666 61.300 0.040 0.000 1.355 374 I CB -0.427 37.597 38.000 0.040 0.000 1.046 374 I HN 0.289 nan 8.210 nan 0.000 0.413 375 A N 0.782 123.580 122.820 -0.035 0.000 1.902 375 A HA -0.180 4.140 4.320 0.000 0.000 0.217 375 A C 2.292 179.840 177.584 -0.059 0.000 1.181 375 A CA 1.530 53.438 52.037 -0.217 0.000 0.623 375 A CB -0.834 17.831 19.000 -0.559 0.000 0.818 375 A HN 0.395 nan 8.150 nan 0.000 0.443 376 I N 0.063 120.668 120.570 0.059 0.000 2.208 376 I HA -0.274 3.896 4.170 0.000 0.000 0.245 376 I C 2.503 178.685 176.117 0.108 0.000 1.097 376 I CA 1.518 62.916 61.300 0.162 0.000 1.363 376 I CB -0.392 37.703 38.000 0.158 0.000 1.051 376 I HN 0.483 nan 8.210 nan 0.000 0.413 377 N N 1.405 120.127 118.700 0.037 0.000 2.244 377 N HA -0.139 4.601 4.740 0.000 0.000 0.183 377 N C 1.974 177.464 175.510 -0.034 0.000 1.016 377 N CA 1.147 54.205 53.050 0.013 0.000 0.866 377 N CB 0.092 38.584 38.487 0.008 0.000 0.980 377 N HN 0.329 nan 8.380 nan 0.000 0.430 378 I N -0.132 120.351 120.570 -0.145 0.000 2.179 378 I HA -0.213 3.957 4.170 0.000 0.000 0.242 378 I C 0.499 176.488 176.117 -0.213 0.000 1.088 378 I CA 1.028 62.142 61.300 -0.311 0.000 1.357 378 I CB -0.198 37.375 38.000 -0.712 0.000 1.051 378 I HN -0.004 nan 8.210 nan 0.000 0.409 379 F N 1.292 121.281 119.950 0.064 0.000 2.894 379 F HA 0.180 4.707 4.527 0.000 0.000 0.310 379 F C 0.503 176.353 175.800 0.083 0.000 1.204 379 F CA -0.557 57.501 58.000 0.096 0.000 1.290 379 F CB -0.077 38.993 39.000 0.117 0.000 1.317 379 F HN -0.132 nan 8.300 nan 0.000 0.545 380 S N 0.518 116.333 115.700 0.192 0.000 2.429 380 S HA 0.444 4.914 4.470 0.000 0.000 0.302 380 S C 0.939 175.611 174.600 0.120 0.000 1.115 380 S CA -0.592 57.688 58.200 0.134 0.000 1.095 380 S CB 1.796 65.047 63.200 0.085 0.000 0.987 380 S HN 0.490 nan 8.310 nan 0.000 0.474 381 A N 2.123 125.007 122.820 0.106 0.000 2.169 381 A HA -0.010 4.310 4.320 0.000 0.000 0.212 381 A C 1.584 179.204 177.584 0.061 0.000 1.153 381 A CA 0.659 52.746 52.037 0.084 0.000 0.756 381 A CB -0.215 18.829 19.000 0.073 0.000 0.813 381 A HN 0.842 nan 8.150 nan 0.000 0.471 382 D N -0.339 120.094 120.400 0.055 0.000 2.325 382 D HA -0.021 4.619 4.640 0.000 0.000 0.234 382 D C -0.009 176.315 176.300 0.040 0.000 1.122 382 D CA -0.255 53.770 54.000 0.042 0.000 0.850 382 D CB -0.131 40.690 40.800 0.035 0.000 0.921 382 D HN 0.032 nan 8.370 nan 0.000 0.513 383 R N 1.853 122.382 120.500 0.048 0.000 2.694 383 R HA 0.275 4.615 4.340 0.000 0.000 0.268 383 R C -2.004 174.320 176.300 0.040 0.000 1.061 383 R CA -1.695 54.432 56.100 0.046 0.000 1.133 383 R CB -0.704 29.629 30.300 0.055 0.000 1.020 383 R HN 0.208 nan 8.270 nan 0.000 0.475 384 P HA 0.116 nan 4.420 nan 0.000 0.271 384 P C -0.618 176.703 177.300 0.034 0.000 1.216 384 P CA -0.164 62.956 63.100 0.033 0.000 0.776 384 P CB 0.353 32.073 31.700 0.034 0.000 0.881 385 N N -1.572 117.145 118.700 0.028 0.000 2.909 385 N HA -0.135 4.605 4.740 0.000 0.000 0.242 385 N C -0.433 175.092 175.510 0.025 0.000 0.975 385 N CA 0.762 53.827 53.050 0.025 0.000 0.921 385 N CB -1.868 36.635 38.487 0.025 0.000 1.112 385 N HN 0.174 nan 8.380 nan 0.000 0.581 386 V N 1.057 120.989 119.914 0.030 0.000 2.508 386 V HA 0.030 4.150 4.120 0.000 0.000 0.281 386 V C 1.298 177.406 176.094 0.023 0.000 1.041 386 V CA 0.411 62.729 62.300 0.031 0.000 1.016 386 V CB 1.477 33.328 31.823 0.045 0.000 0.984 386 V HN 0.217 nan 8.190 nan 0.000 0.478 387 Q N 2.262 122.070 119.800 0.015 0.000 2.396 387 Q HA 0.145 4.485 4.340 0.000 0.000 0.209 387 Q C 0.352 176.357 176.000 0.009 0.000 0.906 387 Q CA 0.546 56.354 55.803 0.009 0.000 0.927 387 Q CB 0.476 29.216 28.738 0.002 0.000 1.069 387 Q HN 0.826 nan 8.270 nan 0.000 0.523 388 E N 0.993 121.200 120.200 0.011 0.000 3.588 388 E HA 0.098 4.448 4.350 0.000 0.000 0.213 388 E C -1.992 174.621 176.600 0.022 0.000 1.168 388 E CA -1.302 55.104 56.400 0.010 0.000 1.254 388 E CB 0.822 30.523 29.700 0.001 0.000 1.302 388 E HN 0.100 nan 8.360 nan 0.000 0.429 389 P HA -0.105 nan 4.420 nan 0.000 0.221 389 P C 1.403 178.722 177.300 0.031 0.000 1.150 389 P CA 0.769 63.891 63.100 0.037 0.000 0.800 389 P CB 0.394 32.114 31.700 0.033 0.000 0.787 390 G N 0.789 109.601 108.800 0.020 0.000 2.418 390 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 390 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 390 G C 1.811 176.716 174.900 0.008 0.000 1.158 390 G CA 0.282 45.391 45.100 0.013 0.000 0.771 390 G HN 0.243 nan 8.290 nan 0.000 0.545 391 R N -0.468 120.035 120.500 0.005 0.000 2.236 391 R HA 0.144 4.484 4.340 0.000 0.000 0.208 391 R C 2.434 178.731 176.300 -0.004 0.000 1.036 391 R CA 0.204 56.300 56.100 -0.007 0.000 1.001 391 R CB -0.006 30.287 30.300 -0.012 0.000 0.896 391 R HN 0.299 nan 8.270 nan 0.000 0.464 392 V N 1.266 121.200 119.914 0.033 0.000 2.407 392 V HA -0.202 3.918 4.120 0.000 0.000 0.245 392 V C 2.418 178.552 176.094 0.067 0.000 1.041 392 V CA 1.786 64.135 62.300 0.082 0.000 1.040 392 V CB -0.337 31.569 31.823 0.138 0.000 0.671 392 V HN 0.405 nan 8.190 nan 0.000 0.455 393 E N 1.277 121.509 120.200 0.053 0.000 2.097 393 E HA -0.280 4.070 4.350 0.000 0.000 0.196 393 E C 2.104 178.715 176.600 0.019 0.000 1.000 393 E CA 1.917 58.347 56.400 0.049 0.000 0.804 393 E CB -0.232 29.490 29.700 0.037 0.000 0.740 393 E HN 0.524 nan 8.360 nan 0.000 0.454 394 A N 1.055 123.866 122.820 -0.015 0.000 1.969 394 A HA -0.053 4.267 4.320 0.000 0.000 0.218 394 A C 2.288 179.814 177.584 -0.096 0.000 1.169 394 A CA 1.034 53.044 52.037 -0.045 0.000 0.635 394 A CB -0.463 18.509 19.000 -0.046 0.000 0.810 394 A HN 0.318 nan 8.150 nan 0.000 0.445 395 L N -1.044 120.082 121.223 -0.162 0.000 2.156 395 L HA -0.139 4.201 4.340 0.000 0.000 0.208 395 L C 2.756 179.504 176.870 -0.204 0.000 1.095 395 L CA 1.443 56.079 54.840 -0.340 0.000 0.770 395 L CB -0.368 41.257 42.059 -0.723 0.000 0.914 395 L HN 0.550 nan 8.230 nan 0.000 0.439 396 Q N -0.058 119.726 119.800 -0.027 0.000 2.172 396 Q HA -0.237 4.103 4.340 0.000 0.000 0.200 396 Q C 2.193 178.305 176.000 0.186 0.000 0.964 396 Q CA 1.204 57.140 55.803 0.221 0.000 0.855 396 Q CB 0.175 29.050 28.738 0.228 0.000 0.918 396 Q HN 0.437 nan 8.270 nan 0.000 0.444 397 Q N 0.127 119.966 119.800 0.066 0.000 2.050 397 Q HA -0.095 4.246 4.340 0.000 0.000 0.202 397 Q C -0.985 175.016 176.000 0.002 0.000 0.980 397 Q CA 1.939 57.767 55.803 0.043 0.000 0.840 397 Q CB -0.451 28.292 28.738 0.009 0.000 0.898 397 Q HN 0.343 nan 8.270 nan 0.000 0.424 398 P HA -0.193 nan 4.420 nan 0.000 0.216 398 P C 0.388 177.572 177.300 -0.192 0.000 1.153 398 P CA 1.440 64.415 63.100 -0.209 0.000 0.858 398 P CB -0.163 31.298 31.700 -0.399 0.000 0.789 399 Y N -1.292 119.030 120.300 0.038 0.000 2.293 399 Y HA -0.140 4.410 4.550 0.000 0.000 0.291 399 Y C 2.343 178.300 175.900 0.094 0.000 1.137 399 Y CA 0.559 58.706 58.100 0.077 0.000 1.202 399 Y CB -1.141 37.401 38.460 0.136 0.000 0.990 399 Y HN -0.230 nan 8.280 nan 0.000 0.537 400 V N 0.006 120.063 119.914 0.239 0.000 2.379 400 V HA -0.243 3.877 4.120 0.000 0.000 0.245 400 V C 1.852 178.024 176.094 0.130 0.000 1.044 400 V CA 1.924 64.364 62.300 0.233 0.000 1.036 400 V CB -0.460 31.501 31.823 0.229 0.000 0.664 400 V HN 0.391 nan 8.190 nan 0.000 0.453 401 E N 0.254 120.488 120.200 0.057 0.000 2.204 401 E HA -0.121 4.229 4.350 0.000 0.000 0.194 401 E C 2.262 178.844 176.600 -0.031 0.000 0.989 401 E CA 1.126 57.522 56.400 -0.007 0.000 0.824 401 E CB -0.261 29.426 29.700 -0.020 0.000 0.756 401 E HN 0.612 nan 8.360 nan 0.000 0.477 402 A N 0.980 123.798 122.820 -0.002 0.000 1.897 402 A HA -0.112 4.208 4.320 0.000 0.000 0.215 402 A C 2.100 179.702 177.584 0.031 0.000 1.181 402 A CA 0.799 52.845 52.037 0.015 0.000 0.620 402 A CB -0.359 18.660 19.000 0.032 0.000 0.821 402 A HN 0.243 nan 8.150 nan 0.000 0.443 403 L N -0.790 120.459 121.223 0.043 0.000 2.217 403 L HA 0.015 4.356 4.340 0.000 0.000 0.211 403 L C 2.037 178.801 176.870 -0.178 0.000 1.107 403 L CA 1.476 56.343 54.840 0.044 0.000 0.783 403 L CB -0.473 41.698 42.059 0.187 0.000 0.919 403 L HN 0.341 nan 8.230 nan 0.000 0.442 404 L N -1.327 119.644 121.223 -0.420 0.000 2.072 404 L HA -0.042 4.299 4.340 0.000 0.000 0.205 404 L C 2.299 178.928 176.870 -0.403 0.000 1.079 404 L CA 1.895 56.211 54.840 -0.874 0.000 0.752 404 L CB -0.811 40.816 42.059 -0.721 0.000 0.906 404 L HN 0.225 nan 8.230 nan 0.000 0.436 405 S N -1.513 114.076 115.700 -0.185 0.000 2.387 405 S HA -0.150 4.320 4.470 0.000 0.000 0.226 405 S C 1.815 176.390 174.600 -0.041 0.000 1.026 405 S CA 1.028 59.172 58.200 -0.094 0.000 0.972 405 S CB -0.594 62.579 63.200 -0.046 0.000 0.814 405 S HN 0.592 nan 8.310 nan 0.000 0.477 406 Y N 3.035 123.271 120.300 -0.106 0.000 2.128 406 Y HA -0.259 4.291 4.550 0.000 0.000 0.284 406 Y C 2.821 178.684 175.900 -0.062 0.000 1.154 406 Y CA 2.019 60.082 58.100 -0.062 0.000 1.149 406 Y CB -0.854 37.587 38.460 -0.031 0.000 0.976 406 Y HN 0.408 nan 8.280 nan 0.000 0.505 407 T N -2.159 112.405 114.554 0.017 0.000 2.995 407 T HA -0.093 4.257 4.350 0.000 0.000 0.269 407 T C 1.841 176.490 174.700 -0.085 0.000 1.091 407 T CA 1.159 63.246 62.100 -0.022 0.000 1.128 407 T CB -0.318 68.583 68.868 0.055 0.000 0.891 407 T HN 0.321 nan 8.240 nan 0.000 0.492 408 R N 0.240 120.674 120.500 -0.110 0.000 2.148 408 R HA 0.278 4.618 4.340 0.000 0.000 0.223 408 R C 2.083 178.319 176.300 -0.106 0.000 1.088 408 R CA 1.030 57.074 56.100 -0.094 0.000 0.985 408 R CB -0.291 29.955 30.300 -0.090 0.000 0.880 408 R HN 0.450 nan 8.270 nan 0.000 0.451 409 I N -0.058 120.417 120.570 -0.157 0.000 2.867 409 I HA -0.090 4.080 4.170 0.000 0.000 0.265 409 I C 2.215 178.205 176.117 -0.211 0.000 1.162 409 I CA 0.464 61.661 61.300 -0.172 0.000 1.471 409 I CB 0.028 37.918 38.000 -0.183 0.000 1.123 409 I HN 0.017 nan 8.210 nan 0.000 0.440 410 K N 2.021 122.244 120.400 -0.296 0.000 1.964 410 K HA -0.025 4.295 4.320 0.000 0.000 0.218 410 K C 0.391 176.916 176.600 -0.125 0.000 1.043 410 K CA 1.298 57.437 56.287 -0.246 0.000 0.966 410 K CB 0.131 32.471 32.500 -0.267 0.000 0.739 410 K HN 0.106 nan 8.250 nan 0.000 0.443 411 R N 0.977 121.423 120.500 -0.089 0.000 2.312 411 R HA 0.220 4.560 4.340 0.000 0.000 0.310 411 R C -2.325 173.950 176.300 -0.042 0.000 1.064 411 R CA -1.694 54.376 56.100 -0.050 0.000 0.983 411 R CB 1.511 31.795 30.300 -0.027 0.000 1.139 411 R HN 0.264 nan 8.270 nan 0.000 0.536 412 P HA -0.036 nan 4.420 nan 0.000 0.245 412 P C 0.414 177.703 177.300 -0.020 0.000 1.212 412 P CA 0.605 63.685 63.100 -0.034 0.000 0.774 412 P CB 0.468 32.145 31.700 -0.039 0.000 0.999 413 Q N -0.979 118.811 119.800 -0.016 0.000 2.392 413 Q HA 0.054 4.394 4.340 0.000 0.000 0.219 413 Q C 0.193 176.192 176.000 -0.002 0.000 0.895 413 Q CA 0.579 56.376 55.803 -0.009 0.000 0.929 413 Q CB 0.132 28.863 28.738 -0.011 0.000 1.077 413 Q HN 0.209 nan 8.270 nan 0.000 0.532 414 D N 1.469 121.869 120.400 -0.000 0.000 2.505 414 D HA 0.067 4.707 4.640 0.000 0.000 0.242 414 D C 0.324 176.638 176.300 0.023 0.000 1.136 414 D CA -0.103 53.903 54.000 0.009 0.000 0.954 414 D CB 0.627 41.430 40.800 0.006 0.000 1.002 414 D HN -0.032 nan 8.370 nan 0.000 0.512 415 Q N 2.426 122.242 119.800 0.027 0.000 2.444 415 Q HA 0.132 4.473 4.340 0.000 0.000 0.206 415 Q C 0.994 177.034 176.000 0.066 0.000 0.948 415 Q CA 0.468 56.299 55.803 0.047 0.000 0.946 415 Q CB 0.310 29.070 28.738 0.037 0.000 1.027 415 Q HN 0.553 nan 8.270 nan 0.000 0.513 416 L N -0.524 120.727 121.223 0.047 0.000 2.607 416 L HA 0.141 4.481 4.340 0.000 0.000 0.228 416 L C 2.208 179.101 176.870 0.038 0.000 1.123 416 L CA -0.059 54.804 54.840 0.037 0.000 0.890 416 L CB -0.103 41.965 42.059 0.015 0.000 1.103 416 L HN 0.161 nan 8.230 nan 0.000 0.468 417 R N 0.469 121.005 120.500 0.060 0.000 2.075 417 R HA -0.194 4.146 4.340 0.000 0.000 0.232 417 R C 2.290 178.656 176.300 0.110 0.000 1.126 417 R CA 1.567 57.703 56.100 0.060 0.000 0.963 417 R CB -0.279 30.057 30.300 0.060 0.000 0.858 417 R HN 0.217 nan 8.270 nan 0.000 0.435 418 F N 2.228 122.178 119.950 -0.001 0.000 2.075 418 F HA -0.029 4.498 4.527 0.000 0.000 0.297 418 F C -1.140 174.664 175.800 0.006 0.000 1.113 418 F CA 0.868 58.874 58.000 0.009 0.000 1.218 418 F CB -1.183 37.829 39.000 0.020 0.000 0.984 418 F HN 0.060 nan 8.300 nan 0.000 0.472 419 P HA -0.142 nan 4.420 nan 0.000 0.217 419 P C 1.568 178.753 177.300 -0.192 0.000 1.150 419 P CA 1.780 64.720 63.100 -0.266 0.000 0.832 419 P CB -0.196 31.445 31.700 -0.099 0.000 0.787 420 R N -1.077 119.359 120.500 -0.107 0.000 2.096 420 R HA -0.011 4.329 4.340 0.000 0.000 0.235 420 R C 2.324 178.565 176.300 -0.098 0.000 1.127 420 R CA 1.397 57.447 56.100 -0.082 0.000 0.968 420 R CB -0.699 29.569 30.300 -0.053 0.000 0.861 420 R HN 0.275 nan 8.270 nan 0.000 0.440 421 M N 0.346 119.879 119.600 -0.111 0.000 2.175 421 M HA -0.147 4.333 4.480 0.000 0.000 0.264 421 M C 2.085 178.314 176.300 -0.119 0.000 1.063 421 M CA 1.547 56.786 55.300 -0.101 0.000 1.119 421 M CB -0.084 32.490 32.600 -0.043 0.000 1.377 421 M HN 0.114 nan 8.290 nan 0.000 0.415 422 L N -0.864 120.225 121.223 -0.223 0.000 2.156 422 L HA -0.137 4.203 4.340 0.000 0.000 0.208 422 L C 2.390 179.197 176.870 -0.104 0.000 1.095 422 L CA 0.418 55.142 54.840 -0.194 0.000 0.770 422 L CB -0.575 41.285 42.059 -0.333 0.000 0.914 422 L HN 0.343 nan 8.230 nan 0.000 0.439 423 M N -0.151 119.391 119.600 -0.098 0.000 2.358 423 M HA -0.129 4.351 4.480 0.000 0.000 0.264 423 M C 1.990 178.292 176.300 0.004 0.000 1.064 423 M CA 1.400 56.673 55.300 -0.046 0.000 1.093 423 M CB -0.844 31.729 32.600 -0.045 0.000 1.401 423 M HN 0.153 nan 8.290 nan 0.000 0.440 424 K N 0.440 120.851 120.400 0.018 0.000 2.217 424 K HA 0.074 4.394 4.320 0.000 0.000 0.202 424 K C 2.052 178.740 176.600 0.146 0.000 1.051 424 K CA 0.689 57.052 56.287 0.127 0.000 0.952 424 K CB -0.419 32.142 32.500 0.101 0.000 0.736 424 K HN 0.402 nan 8.250 nan 0.000 0.453 425 L N 0.724 121.983 121.223 0.061 0.000 2.083 425 L HA -0.170 4.170 4.340 0.000 0.000 0.209 425 L C 2.301 179.182 176.870 0.018 0.000 1.083 425 L CA 0.803 55.665 54.840 0.037 0.000 0.752 425 L CB -0.679 41.391 42.059 0.018 0.000 0.899 425 L HN -0.131 nan 8.230 nan 0.000 0.433 426 V N -1.232 118.692 119.914 0.016 0.000 2.358 426 V HA -0.232 3.888 4.120 0.000 0.000 0.246 426 V C 2.529 178.625 176.094 0.005 0.000 1.047 426 V CA 1.922 64.226 62.300 0.006 0.000 1.035 426 V CB -0.475 31.350 31.823 0.003 0.000 0.658 426 V HN 0.358 nan 8.190 nan 0.000 0.452 427 S N 0.258 115.980 115.700 0.036 0.000 2.368 427 S HA -0.089 4.381 4.470 0.000 0.000 0.225 427 S C 1.942 176.482 174.600 -0.100 0.000 1.030 427 S CA 1.401 59.618 58.200 0.029 0.000 0.999 427 S CB -0.397 62.920 63.200 0.194 0.000 0.844 427 S HN 0.464 nan 8.310 nan 0.000 0.459 428 L N 1.159 122.311 121.223 -0.120 0.000 2.079 428 L HA -0.149 4.192 4.340 0.000 0.000 0.210 428 L C 2.732 179.519 176.870 -0.138 0.000 1.081 428 L CA 1.014 55.724 54.840 -0.217 0.000 0.752 428 L CB -0.452 41.526 42.059 -0.135 0.000 0.896 428 L HN 0.190 nan 8.230 nan 0.000 0.433 429 R N -0.603 119.853 120.500 -0.073 0.000 2.081 429 R HA -0.106 4.234 4.340 0.000 0.000 0.235 429 R C 2.237 178.507 176.300 -0.051 0.000 1.131 429 R CA 1.742 57.813 56.100 -0.048 0.000 0.960 429 R CB -1.328 28.958 30.300 -0.023 0.000 0.856 429 R HN 0.305 nan 8.270 nan 0.000 0.436 430 T N 1.993 116.515 114.554 -0.053 0.000 2.788 430 T HA -0.069 4.281 4.350 0.000 0.000 0.268 430 T C 1.742 176.411 174.700 -0.052 0.000 1.044 430 T CA 0.748 62.823 62.100 -0.042 0.000 1.139 430 T CB -0.105 68.746 68.868 -0.029 0.000 0.867 430 T HN -0.043 nan 8.240 nan 0.000 0.454 431 L N 1.113 122.277 121.223 -0.098 0.000 2.191 431 L HA 0.048 4.388 4.340 0.000 0.000 0.212 431 L C 2.632 179.472 176.870 -0.050 0.000 1.103 431 L CA 1.262 56.038 54.840 -0.106 0.000 0.769 431 L CB -1.338 40.561 42.059 -0.265 0.000 0.908 431 L HN 0.178 nan 8.230 nan 0.000 0.438 432 S N -1.068 114.592 115.700 -0.066 0.000 2.368 432 S HA -0.151 4.319 4.470 0.000 0.000 0.225 432 S C 2.149 176.754 174.600 0.007 0.000 1.030 432 S CA 1.487 59.667 58.200 -0.033 0.000 0.999 432 S CB -0.013 63.164 63.200 -0.038 0.000 0.844 432 S HN 0.465 nan 8.310 nan 0.000 0.459 433 S N 0.836 116.528 115.700 -0.013 0.000 2.383 433 S HA -0.036 4.434 4.470 0.000 0.000 0.227 433 S C 1.970 176.550 174.600 -0.032 0.000 1.026 433 S CA 0.841 59.027 58.200 -0.024 0.000 0.981 433 S CB -0.309 62.873 63.200 -0.029 0.000 0.818 433 S HN 0.321 nan 8.310 nan 0.000 0.472 434 V N 2.033 121.946 119.914 -0.001 0.000 2.392 434 V HA -0.223 3.897 4.120 0.000 0.000 0.249 434 V C 2.362 178.437 176.094 -0.033 0.000 1.059 434 V CA 1.955 64.269 62.300 0.024 0.000 1.051 434 V CB -0.787 31.096 31.823 0.100 0.000 0.658 434 V HN 0.660 nan 8.190 nan 0.000 0.455 435 H N -0.007 119.000 119.070 -0.104 0.000 2.357 435 H HA -0.113 4.443 4.556 0.000 0.000 0.301 435 H C 2.332 177.458 175.328 -0.336 0.000 1.082 435 H CA 1.805 57.679 56.048 -0.290 0.000 1.342 435 H CB 0.152 29.774 29.762 -0.233 0.000 1.389 435 H HN 0.436 nan 8.280 nan 0.000 0.511 436 S N 0.455 115.973 115.700 -0.303 0.000 2.423 436 S HA -0.088 4.382 4.470 0.000 0.000 0.231 436 S C 1.833 176.308 174.600 -0.207 0.000 1.014 436 S CA 1.029 59.071 58.200 -0.264 0.000 0.965 436 S CB -0.039 63.107 63.200 -0.090 0.000 0.785 436 S HN 0.564 nan 8.310 nan 0.000 0.495 437 E N 0.768 120.849 120.200 -0.197 0.000 2.158 437 E HA -0.139 4.211 4.350 0.000 0.000 0.191 437 E C 2.121 178.627 176.600 -0.156 0.000 0.982 437 E CA 0.689 57.010 56.400 -0.131 0.000 0.823 437 E CB -0.074 29.563 29.700 -0.104 0.000 0.766 437 E HN 0.355 nan 8.360 nan 0.000 0.468 438 Q N 1.184 120.760 119.800 -0.373 0.000 2.079 438 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 438 Q C 2.236 178.038 176.000 -0.329 0.000 0.974 438 Q CA 1.731 57.252 55.803 -0.469 0.000 0.840 438 Q CB -0.174 27.894 28.738 -1.117 0.000 0.898 438 Q HN 0.281 nan 8.270 nan 0.000 0.430 439 V N -1.385 118.298 119.914 -0.384 0.000 2.515 439 V HA -0.112 4.008 4.120 0.000 0.000 0.250 439 V C 2.043 178.098 176.094 -0.065 0.000 1.058 439 V CA 1.741 63.916 62.300 -0.209 0.000 1.064 439 V CB -0.918 30.769 31.823 -0.226 0.000 0.675 439 V HN 0.358 nan 8.190 nan 0.000 0.461 440 F N 1.741 121.594 119.950 -0.162 0.000 2.234 440 F HA 0.197 4.724 4.527 0.000 0.000 0.299 440 F C 2.452 178.200 175.800 -0.087 0.000 1.087 440 F CA 1.296 59.235 58.000 -0.101 0.000 1.340 440 F CB -0.403 38.541 39.000 -0.093 0.000 1.031 440 F HN 0.241 nan 8.300 nan 0.000 0.500 441 A N -0.122 122.722 122.820 0.040 0.000 2.014 441 A HA -0.059 4.261 4.320 0.000 0.000 0.218 441 A C 2.145 179.681 177.584 -0.080 0.000 1.163 441 A CA 1.183 53.212 52.037 -0.013 0.000 0.652 441 A CB -0.902 18.089 19.000 -0.015 0.000 0.808 441 A HN 0.441 nan 8.150 nan 0.000 0.449 442 L N -0.929 120.237 121.223 -0.095 0.000 2.093 442 L HA -0.147 4.193 4.340 0.000 0.000 0.208 442 L C 2.806 179.602 176.870 -0.123 0.000 1.085 442 L CA 0.909 55.690 54.840 -0.098 0.000 0.755 442 L CB -0.511 41.529 42.059 -0.030 0.000 0.904 442 L HN 0.332 nan 8.230 nan 0.000 0.435 443 R N -0.042 120.349 120.500 -0.181 0.000 2.075 443 R HA -0.011 4.329 4.340 0.000 0.000 0.230 443 R C 0.661 176.836 176.300 -0.209 0.000 1.140 443 R CA 1.209 57.169 56.100 -0.233 0.000 0.928 443 R CB -0.394 29.654 30.300 -0.419 0.000 0.834 443 R HN 0.198 nan 8.270 nan 0.000 0.429 449 L N 3.732 125.047 121.223 0.153 0.000 2.343 449 L HA 0.585 4.925 4.340 0.000 0.000 0.275 449 L C -1.849 175.064 176.870 0.072 0.000 1.056 449 L CA -1.440 53.483 54.840 0.139 0.000 0.804 449 L CB 0.474 42.629 42.059 0.160 0.000 1.203 449 L HN 0.590 nan 8.230 nan 0.000 0.440 450 P HA 0.261 nan 4.420 nan 0.000 0.274 450 P C -2.391 174.898 177.300 -0.018 0.000 1.256 450 P CA -1.397 61.706 63.100 0.005 0.000 0.795 450 P CB 0.241 31.931 31.700 -0.016 0.000 1.038 451 P HA -0.121 nan 4.420 nan 0.000 0.215 451 P C 1.705 178.959 177.300 -0.075 0.000 1.157 451 P CA 0.760 63.837 63.100 -0.039 0.000 0.863 451 P CB -0.179 31.502 31.700 -0.032 0.000 0.787 452 L N -0.802 120.363 121.223 -0.098 0.000 2.083 452 L HA -0.115 4.225 4.340 0.000 0.000 0.209 452 L C 2.061 178.773 176.870 -0.263 0.000 1.083 452 L CA 1.797 56.548 54.840 -0.149 0.000 0.752 452 L CB -1.368 40.611 42.059 -0.133 0.000 0.899 452 L HN -0.129 nan 8.230 nan 0.000 0.433 453 L N -1.441 119.612 121.223 -0.284 0.000 2.179 453 L HA -0.059 4.281 4.340 0.000 0.000 0.208 453 L C 2.522 179.215 176.870 -0.296 0.000 1.096 453 L CA 1.157 55.696 54.840 -0.501 0.000 0.779 453 L CB -0.835 41.068 42.059 -0.260 0.000 0.922 453 L HN 0.311 nan 8.230 nan 0.000 0.443 454 S N -0.738 114.899 115.700 -0.105 0.000 2.515 454 S HA -0.105 4.365 4.470 0.000 0.000 0.231 454 S C 1.773 176.362 174.600 -0.018 0.000 0.987 454 S CA 0.840 59.037 58.200 -0.005 0.000 0.936 454 S CB -0.016 63.191 63.200 0.011 0.000 0.766 454 S HN 0.333 nan 8.310 nan 0.000 0.528 455 E N 0.263 120.413 120.200 -0.084 0.000 2.413 455 E HA 0.228 4.578 4.350 0.000 0.000 0.203 455 E C 1.673 178.227 176.600 -0.077 0.000 0.957 455 E CA 0.105 56.471 56.400 -0.057 0.000 0.950 455 E CB 0.107 29.773 29.700 -0.057 0.000 0.957 455 E HN 0.548 nan 8.360 nan 0.000 0.497 456 I N -0.522 119.919 120.570 -0.214 0.000 2.500 456 I HA -0.162 4.008 4.170 0.000 0.000 0.252 456 I C 1.578 177.671 176.117 -0.040 0.000 1.142 456 I CA 0.848 61.988 61.300 -0.267 0.000 1.451 456 I CB -0.004 37.629 38.000 -0.612 0.000 1.093 456 I HN 0.165 nan 8.210 nan 0.000 0.430 457 W N -0.359 120.981 121.300 0.067 0.000 3.097 457 W HA 0.175 4.835 4.660 0.000 0.000 0.245 457 W C 0.892 177.454 176.519 0.073 0.000 1.120 457 W CA -0.368 57.042 57.345 0.107 0.000 1.468 457 W CB -0.809 28.772 29.460 0.201 0.000 0.851 457 W HN -0.039 nan 8.180 nan 0.000 0.692 458 D N 0.919 121.470 120.400 0.251 0.000 2.870 458 D HA 0.097 4.737 4.640 0.000 0.000 0.241 458 D C 1.775 178.139 176.300 0.107 0.000 1.234 458 D CA 0.153 54.244 54.000 0.152 0.000 0.844 458 D CB 0.367 41.231 40.800 0.107 0.000 1.051 458 D HN -0.273 nan 8.370 nan 0.000 0.469 459 V N -0.101 119.885 119.914 0.120 0.000 2.343 459 V HA -0.149 3.971 4.120 0.000 0.000 0.247 459 V C 1.664 177.807 176.094 0.080 0.000 1.051 459 V CA 1.918 64.270 62.300 0.087 0.000 1.036 459 V CB -1.973 29.905 31.823 0.092 0.000 0.654 459 V HN 0.751 nan 8.190 nan 0.000 0.451 460 H N 0.000 119.128 119.070 0.097 0.000 2.539 460 H HA 0.000 4.556 4.556 0.000 0.000 0.296 460 H CA 0.000 56.108 56.048 0.100 0.000 1.023 460 H CB 0.000 29.823 29.762 0.102 0.000 1.292 460 H HN 0.000 nan 8.280 nan 0.000 0.496