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 2nsa_1_A DATA FIRST_RESID 244 DATA SEQUENCE EFETLEQLKE SLKKEGKEIY DVEXKESXRE QLLEKLPEIV EIEISDRTLE DATA SEQUENCE ILVNEAINRL KREGRYEQIV SSYESEEKFR EELKERILDD IKRDRVIEVL DATA SEQUENCE AQEKGISVND EELEKEAEEL APFWGISPDR AKSLVKARQD LREELRWAIL DATA SEQUENCE KRKVLDLLLQ EVEHHHH 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 244 E HA 0.000 nan 4.350 nan 0.000 0.291 244 E C 0.000 176.458 176.600 -0.236 0.000 1.382 244 E CA 0.000 56.237 56.400 -0.271 0.000 0.976 244 E CB 0.000 29.632 29.700 -0.113 0.000 0.812 245 F N 1.006 120.959 119.950 0.005 0.000 2.553 245 F HA 0.100 4.628 4.527 0.002 0.000 0.356 245 F C 1.824 177.627 175.800 0.004 0.000 1.142 245 F CA 0.662 58.665 58.000 0.004 0.000 1.322 245 F CB 0.570 39.573 39.000 0.004 0.000 1.126 245 F HN 0.719 nan 8.300 nan 0.000 0.599 246 E N -0.182 120.139 120.200 0.202 0.000 2.399 246 E HA 0.042 4.395 4.350 0.004 0.000 0.205 246 E C 0.053 176.708 176.600 0.092 0.000 0.906 246 E CA 0.322 56.788 56.400 0.110 0.000 0.998 246 E CB 0.590 30.332 29.700 0.070 0.000 1.002 246 E HN 0.716 nan 8.360 nan 0.000 0.501 247 T N -1.911 112.703 114.554 0.100 0.000 2.916 247 T HA 0.241 4.593 4.350 0.004 0.000 0.292 247 T C 0.709 175.414 174.700 0.009 0.000 1.055 247 T CA -0.799 61.329 62.100 0.048 0.000 1.009 247 T CB 1.615 70.504 68.868 0.035 0.000 1.118 247 T HN 0.019 nan 8.240 nan 0.000 0.497 248 L N 0.815 122.025 121.223 -0.021 0.000 2.083 248 L HA 0.051 4.393 4.340 0.004 0.000 0.209 248 L C 2.449 179.262 176.870 -0.095 0.000 1.083 248 L CA 1.835 56.634 54.840 -0.068 0.000 0.752 248 L CB -0.924 41.105 42.059 -0.051 0.000 0.899 248 L HN 0.758 nan 8.230 nan 0.000 0.433 249 E N -0.299 119.869 120.200 -0.055 0.000 2.110 249 E HA -0.244 4.108 4.350 0.004 0.000 0.193 249 E C 2.153 178.717 176.600 -0.059 0.000 0.988 249 E CA 1.364 57.732 56.400 -0.053 0.000 0.804 249 E CB -0.164 29.523 29.700 -0.023 0.000 0.745 249 E HN 0.690 nan 8.360 nan 0.000 0.458 250 Q N 0.254 120.040 119.800 -0.024 0.000 2.119 250 Q HA -0.070 4.272 4.340 0.004 0.000 0.201 250 Q C 2.433 178.333 176.000 -0.167 0.000 0.972 250 Q CA 0.728 56.555 55.803 0.040 0.000 0.847 250 Q CB -0.094 28.774 28.738 0.217 0.000 0.903 250 Q HN 0.237 nan 8.270 nan 0.000 0.433 251 L N 0.977 121.917 121.223 -0.472 0.000 1.994 251 L HA -0.229 4.113 4.340 0.004 0.000 0.208 251 L C 1.995 178.558 176.870 -0.512 0.000 1.071 251 L CA 1.534 55.772 54.840 -1.002 0.000 0.745 251 L CB -0.056 41.568 42.059 -0.725 0.000 0.892 251 L HN 0.076 nan 8.230 nan 0.000 0.431 252 K N -0.346 119.881 120.400 -0.288 0.000 2.103 252 K HA -0.272 4.050 4.320 0.004 0.000 0.207 252 K C 1.972 178.478 176.600 -0.156 0.000 1.048 252 K CA 1.823 57.993 56.287 -0.195 0.000 0.930 252 K CB -0.176 32.234 32.500 -0.150 0.000 0.716 252 K HN 0.440 nan 8.250 nan 0.000 0.444 253 E N 0.906 121.034 120.200 -0.119 0.000 2.150 253 E HA -0.161 4.191 4.350 0.004 0.000 0.193 253 E C 1.695 178.287 176.600 -0.014 0.000 0.985 253 E CA 1.391 57.760 56.400 -0.051 0.000 0.814 253 E CB 0.099 29.801 29.700 0.003 0.000 0.752 253 E HN 0.300 nan 8.360 nan 0.000 0.466 254 S N -0.104 115.583 115.700 -0.022 0.000 2.515 254 S HA -0.013 4.459 4.470 0.004 0.000 0.231 254 S C 1.733 176.346 174.600 0.021 0.000 0.987 254 S CA 0.311 58.550 58.200 0.065 0.000 0.936 254 S CB -0.128 63.195 63.200 0.205 0.000 0.766 254 S HN 0.314 nan 8.310 nan 0.000 0.528 255 L N 0.170 121.366 121.223 -0.045 0.000 2.592 255 L HA 0.276 4.618 4.340 0.004 0.000 0.227 255 L C 0.602 177.480 176.870 0.013 0.000 1.127 255 L CA -0.054 54.772 54.840 -0.024 0.000 0.884 255 L CB -0.156 41.868 42.059 -0.058 0.000 1.065 255 L HN 0.117 nan 8.230 nan 0.000 0.457 256 K N 1.518 121.902 120.400 -0.026 0.000 2.448 256 K HA 0.132 4.454 4.320 0.004 0.000 0.278 256 K C -0.127 176.502 176.600 0.049 0.000 1.009 256 K CA 0.163 56.423 56.287 -0.046 0.000 0.995 256 K CB 0.661 33.040 32.500 -0.202 0.000 0.917 256 K HN -0.115 nan 8.250 nan 0.000 0.481 257 K N 2.183 122.658 120.400 0.126 0.000 2.306 257 K HA 0.360 4.682 4.320 0.004 0.000 0.236 257 K C -0.762 175.779 176.600 -0.099 0.000 1.013 257 K CA -0.679 55.567 56.287 -0.070 0.000 0.857 257 K CB 1.868 34.179 32.500 -0.314 0.000 1.214 257 K HN 0.608 nan 8.250 nan 0.000 0.449 258 E N -0.624 119.511 120.200 -0.108 0.000 2.314 258 E HA 0.471 4.823 4.350 0.004 0.000 0.272 258 E C 0.017 176.397 176.600 -0.367 0.000 0.884 258 E CA -0.312 56.014 56.400 -0.122 0.000 0.753 258 E CB 1.356 31.104 29.700 0.079 0.000 1.213 258 E HN 0.662 nan 8.360 nan 0.000 0.432 259 G N 3.773 112.154 108.800 -0.698 0.000 2.566 259 G HA2 -0.361 3.601 3.960 0.004 0.000 0.280 259 G HA3 -0.361 3.601 3.960 0.004 0.000 0.280 259 G C 0.673 175.358 174.900 -0.358 0.000 1.225 259 G CA 0.338 44.977 45.100 -0.768 0.000 0.966 259 G HN 0.582 nan 8.290 nan 0.000 0.560 260 K N 1.842 122.150 120.400 -0.152 0.000 2.103 260 K HA -0.101 4.221 4.320 0.004 0.000 0.207 260 K C 2.303 178.847 176.600 -0.094 0.000 1.048 260 K CA 2.154 58.437 56.287 -0.007 0.000 0.930 260 K CB -0.546 31.982 32.500 0.046 0.000 0.716 260 K HN 0.844 nan 8.250 nan 0.000 0.444 261 E N 1.123 121.228 120.200 -0.158 0.000 2.472 261 E HA -0.114 4.239 4.350 0.004 0.000 0.200 261 E C 1.960 178.392 176.600 -0.280 0.000 1.046 261 E CA 0.591 56.894 56.400 -0.162 0.000 0.871 261 E CB -0.546 29.077 29.700 -0.129 0.000 0.806 261 E HN 0.384 nan 8.360 nan 0.000 0.533 262 I N 0.130 120.404 120.570 -0.494 0.000 2.315 262 I HA -0.215 3.957 4.170 0.004 0.000 0.248 262 I C 0.952 176.737 176.117 -0.554 0.000 1.117 262 I CA 0.928 61.797 61.300 -0.717 0.000 1.404 262 I CB -0.302 37.068 38.000 -1.051 0.000 1.071 262 I HN -0.010 nan 8.210 nan 0.000 0.419 263 Y N 2.729 122.973 120.300 -0.093 0.000 2.971 263 Y HA 0.062 4.612 4.550 0.001 0.000 0.384 263 Y C 0.174 176.045 175.900 -0.048 0.000 1.166 263 Y CA -1.061 57.010 58.100 -0.049 0.000 1.973 263 Y CB -0.905 37.544 38.460 -0.019 0.000 2.082 263 Y HN 0.200 nan 8.280 nan 0.000 0.420 264 D N -0.322 120.084 120.400 0.010 0.000 2.232 264 D HA 0.070 4.712 4.640 0.004 0.000 0.242 264 D C 1.176 177.484 176.300 0.015 0.000 1.093 264 D CA -0.347 53.654 54.000 0.002 0.000 0.845 264 D CB 2.305 43.081 40.800 -0.040 0.000 1.124 264 D HN 0.313 nan 8.370 nan 0.000 0.467 265 V N -0.289 119.638 119.914 0.023 0.000 3.026 265 V HA -0.125 3.998 4.120 0.004 0.000 0.265 265 V C 0.265 176.364 176.094 0.009 0.000 1.121 265 V CA 0.982 63.294 62.300 0.019 0.000 1.142 265 V CB -1.201 30.632 31.823 0.018 0.000 0.730 265 V HN 0.386 nan 8.190 nan 0.000 0.503 269 E N 1.944 122.137 120.200 -0.011 0.000 2.031 269 E HA -0.070 4.283 4.350 0.004 0.000 0.193 269 E C 1.205 177.801 176.600 -0.008 0.000 0.994 269 E CA 1.030 57.424 56.400 -0.010 0.000 0.800 269 E CB -0.429 29.267 29.700 -0.006 0.000 0.752 269 E HN 0.174 nan 8.360 nan 0.000 0.447 273 E N 1.871 122.070 120.200 -0.003 0.000 2.038 273 E HA -0.274 4.079 4.350 0.004 0.000 0.195 273 E C 1.779 178.386 176.600 0.013 0.000 1.000 273 E CA 1.893 58.298 56.400 0.007 0.000 0.803 273 E CB 0.141 29.847 29.700 0.010 0.000 0.750 273 E HN 0.237 nan 8.360 nan 0.000 0.448 274 Q N 0.020 119.826 119.800 0.010 0.000 2.167 274 Q HA -0.171 4.171 4.340 0.004 0.000 0.202 274 Q C 2.289 178.294 176.000 0.008 0.000 0.970 274 Q CA 1.016 56.830 55.803 0.018 0.000 0.855 274 Q CB -0.051 28.698 28.738 0.018 0.000 0.911 274 Q HN 0.294 nan 8.270 nan 0.000 0.438 275 L N 0.457 121.673 121.223 -0.012 0.000 2.017 275 L HA -0.158 4.184 4.340 0.004 0.000 0.208 275 L C 1.961 178.823 176.870 -0.013 0.000 1.073 275 L CA 1.685 56.506 54.840 -0.032 0.000 0.745 275 L CB -0.555 41.480 42.059 -0.041 0.000 0.894 275 L HN 0.316 nan 8.230 nan 0.000 0.432 276 L N -0.565 120.658 121.223 0.001 0.000 2.083 276 L HA -0.222 4.121 4.340 0.004 0.000 0.209 276 L C 2.587 179.478 176.870 0.034 0.000 1.083 276 L CA 1.695 56.545 54.840 0.018 0.000 0.752 276 L CB -0.571 41.502 42.059 0.022 0.000 0.899 276 L HN 0.471 nan 8.230 nan 0.000 0.433 277 E N 0.086 120.309 120.200 0.038 0.000 2.150 277 E HA -0.203 4.150 4.350 0.004 0.000 0.193 277 E C 1.857 178.501 176.600 0.073 0.000 0.985 277 E CA 0.910 57.342 56.400 0.053 0.000 0.814 277 E CB 0.314 30.047 29.700 0.054 0.000 0.752 277 E HN 0.244 nan 8.360 nan 0.000 0.466 278 K N 0.182 120.627 120.400 0.075 0.000 2.323 278 K HA 0.066 4.388 4.320 0.004 0.000 0.197 278 K C 2.159 178.813 176.600 0.091 0.000 1.043 278 K CA 0.081 56.443 56.287 0.125 0.000 0.997 278 K CB -0.052 32.528 32.500 0.133 0.000 0.807 278 K HN 0.241 nan 8.250 nan 0.000 0.497 279 L N 1.238 122.484 121.223 0.038 0.000 2.051 279 L HA -0.192 4.150 4.340 0.004 0.000 0.214 279 L C -0.745 176.158 176.870 0.054 0.000 1.076 279 L CA 1.676 56.533 54.840 0.028 0.000 0.758 279 L CB -1.489 40.582 42.059 0.021 0.000 0.890 279 L HN 0.070 nan 8.230 nan 0.000 0.433 280 P HA -0.182 nan 4.420 nan 0.000 0.221 280 P C 1.093 178.433 177.300 0.067 0.000 1.145 280 P CA 1.200 64.335 63.100 0.059 0.000 0.795 280 P CB -0.000 31.732 31.700 0.055 0.000 0.775 281 E N -0.442 119.815 120.200 0.096 0.000 2.268 281 E HA -0.096 4.257 4.350 0.004 0.000 0.195 281 E C 1.512 178.176 176.600 0.105 0.000 0.995 281 E CA 0.624 57.091 56.400 0.112 0.000 0.836 281 E CB -0.396 29.418 29.700 0.190 0.000 0.763 281 E HN 0.436 nan 8.360 nan 0.000 0.491 282 I N -2.254 118.371 120.570 0.091 0.000 3.855 282 I HA 0.237 4.410 4.170 0.004 0.000 0.327 282 I C 0.083 176.229 176.117 0.048 0.000 1.359 282 I CA -0.342 61.001 61.300 0.071 0.000 1.142 282 I CB 0.675 38.707 38.000 0.054 0.000 1.041 282 I HN -0.209 nan 8.210 nan 0.000 0.403 283 V N 1.814 121.755 119.914 0.044 0.000 3.049 283 V HA 0.493 4.615 4.120 0.004 0.000 0.309 283 V C -1.397 174.714 176.094 0.029 0.000 1.148 283 V CA -0.344 61.976 62.300 0.034 0.000 0.990 283 V CB 2.615 34.458 31.823 0.033 0.000 1.039 283 V HN 0.562 nan 8.190 nan 0.000 0.430 284 E N 5.849 126.062 120.200 0.022 0.000 2.199 284 E HA 0.651 5.003 4.350 0.004 0.000 0.269 284 E C -1.474 175.133 176.600 0.012 0.000 0.899 284 E CA -0.853 55.557 56.400 0.016 0.000 0.772 284 E CB 2.320 32.028 29.700 0.014 0.000 1.155 284 E HN 0.453 nan 8.360 nan 0.000 0.408 285 I N 2.700 123.275 120.570 0.008 0.000 2.465 285 I HA 0.132 4.304 4.170 0.004 0.000 0.291 285 I C -0.177 175.940 176.117 -0.001 0.000 1.014 285 I CA -0.792 60.510 61.300 0.003 0.000 1.093 285 I CB 1.698 39.698 38.000 0.000 0.000 1.267 285 I HN 0.776 nan 8.210 nan 0.000 0.431 286 E N 7.305 127.504 120.200 -0.003 0.000 2.103 286 E HA 0.574 4.926 4.350 0.004 0.000 0.254 286 E C -0.929 175.667 176.600 -0.008 0.000 0.940 286 E CA -0.327 56.070 56.400 -0.004 0.000 0.771 286 E CB 1.838 31.536 29.700 -0.003 0.000 1.153 286 E HN 0.541 nan 8.360 nan 0.000 0.428 287 I N 1.824 122.389 120.570 -0.010 0.000 2.828 287 I HA 0.246 4.418 4.170 0.004 0.000 0.302 287 I C -0.197 175.912 176.117 -0.014 0.000 1.101 287 I CA -0.875 60.417 61.300 -0.014 0.000 1.031 287 I CB 2.296 40.286 38.000 -0.017 0.000 1.231 287 I HN 0.605 nan 8.210 nan 0.000 0.427 288 S N 3.691 119.382 115.700 -0.015 0.000 2.585 288 S HA 0.123 4.595 4.470 0.004 0.000 0.273 288 S C 0.514 175.104 174.600 -0.018 0.000 1.339 288 S CA -0.414 57.777 58.200 -0.015 0.000 1.028 288 S CB 1.080 64.271 63.200 -0.015 0.000 0.906 288 S HN 0.641 nan 8.310 nan 0.000 0.528 289 D N 1.323 121.713 120.400 -0.017 0.000 2.178 289 D HA -0.096 4.546 4.640 0.004 0.000 0.201 289 D C 1.933 178.220 176.300 -0.022 0.000 0.980 289 D CA 0.984 54.972 54.000 -0.019 0.000 0.842 289 D CB -0.242 40.548 40.800 -0.017 0.000 0.948 289 D HN 0.599 nan 8.370 nan 0.000 0.472 290 R N 0.864 121.352 120.500 -0.020 0.000 2.091 290 R HA -0.082 4.260 4.340 0.004 0.000 0.238 290 R C 2.033 178.318 176.300 -0.025 0.000 1.136 290 R CA 1.643 57.730 56.100 -0.021 0.000 0.959 290 R CB -1.031 29.258 30.300 -0.018 0.000 0.856 290 R HN 0.025 nan 8.270 nan 0.000 0.437 291 T N 1.210 115.749 114.554 -0.025 0.000 2.720 291 T HA -0.096 4.257 4.350 0.004 0.000 0.268 291 T C 1.724 176.404 174.700 -0.033 0.000 1.037 291 T CA 1.608 63.691 62.100 -0.028 0.000 1.144 291 T CB -0.188 68.663 68.868 -0.027 0.000 0.864 291 T HN 0.160 nan 8.240 nan 0.000 0.444 292 L N 0.601 121.804 121.223 -0.033 0.000 2.056 292 L HA -0.087 4.255 4.340 0.004 0.000 0.207 292 L C 2.718 179.560 176.870 -0.046 0.000 1.078 292 L CA 1.379 56.195 54.840 -0.040 0.000 0.749 292 L CB -0.613 41.423 42.059 -0.038 0.000 0.901 292 L HN 0.340 nan 8.230 nan 0.000 0.433 293 E N 0.447 120.622 120.200 -0.041 0.000 2.085 293 E HA -0.228 4.124 4.350 0.004 0.000 0.194 293 E C 2.270 178.844 176.600 -0.044 0.000 0.994 293 E CA 1.287 57.661 56.400 -0.043 0.000 0.801 293 E CB -0.144 29.536 29.700 -0.033 0.000 0.743 293 E HN 0.500 nan 8.360 nan 0.000 0.453 294 I N 1.039 121.585 120.570 -0.039 0.000 2.226 294 I HA -0.275 3.897 4.170 0.004 0.000 0.245 294 I C 2.331 178.422 176.117 -0.043 0.000 1.100 294 I CA 0.984 62.261 61.300 -0.038 0.000 1.374 294 I CB -0.213 37.767 38.000 -0.034 0.000 1.057 294 I HN 0.114 nan 8.210 nan 0.000 0.413 295 L N -0.207 120.988 121.223 -0.045 0.000 2.093 295 L HA -0.163 4.179 4.340 0.004 0.000 0.208 295 L C 2.585 179.421 176.870 -0.056 0.000 1.085 295 L CA 0.836 55.647 54.840 -0.048 0.000 0.755 295 L CB -0.591 41.439 42.059 -0.048 0.000 0.904 295 L HN 0.094 nan 8.230 nan 0.000 0.435 296 V N 0.259 120.132 119.914 -0.068 0.000 2.343 296 V HA -0.257 3.865 4.120 0.004 0.000 0.247 296 V C 2.250 178.301 176.094 -0.072 0.000 1.051 296 V CA 1.741 63.987 62.300 -0.090 0.000 1.036 296 V CB -0.638 31.119 31.823 -0.110 0.000 0.654 296 V HN 0.503 nan 8.190 nan 0.000 0.451 297 N N 0.332 118.995 118.700 -0.062 0.000 2.120 297 N HA -0.180 4.562 4.740 0.004 0.000 0.188 297 N C 1.801 177.274 175.510 -0.062 0.000 1.024 297 N CA 1.571 54.584 53.050 -0.062 0.000 0.852 297 N CB -0.300 38.155 38.487 -0.054 0.000 1.003 297 N HN 0.621 nan 8.380 nan 0.000 0.424 298 E N 0.814 120.984 120.200 -0.050 0.000 2.110 298 E HA -0.058 4.294 4.350 0.004 0.000 0.193 298 E C 1.934 178.514 176.600 -0.033 0.000 0.988 298 E CA 0.991 57.366 56.400 -0.043 0.000 0.804 298 E CB -0.072 29.605 29.700 -0.038 0.000 0.745 298 E HN 0.357 nan 8.360 nan 0.000 0.458 299 A N 1.206 124.010 122.820 -0.028 0.000 1.898 299 A HA -0.133 4.189 4.320 0.004 0.000 0.216 299 A C 2.168 179.768 177.584 0.027 0.000 1.181 299 A CA 0.914 52.951 52.037 -0.000 0.000 0.620 299 A CB -0.449 18.547 19.000 -0.008 0.000 0.819 299 A HN 0.120 nan 8.150 nan 0.000 0.442 300 I N 0.007 120.577 120.570 -0.001 0.000 2.252 300 I HA -0.223 3.949 4.170 0.004 0.000 0.245 300 I C 2.013 178.043 176.117 -0.145 0.000 1.102 300 I CA 0.940 62.216 61.300 -0.040 0.000 1.385 300 I CB -0.379 37.545 38.000 -0.127 0.000 1.064 300 I HN 0.301 nan 8.210 nan 0.000 0.414 301 N N 0.823 119.454 118.700 -0.115 0.000 2.223 301 N HA -0.207 4.535 4.740 0.004 0.000 0.185 301 N C 1.891 177.368 175.510 -0.055 0.000 1.016 301 N CA 1.089 54.077 53.050 -0.103 0.000 0.863 301 N CB -0.367 38.075 38.487 -0.076 0.000 0.983 301 N HN 0.378 nan 8.380 nan 0.000 0.429 302 R N 0.991 121.477 120.500 -0.024 0.000 2.075 302 R HA 0.036 4.378 4.340 0.004 0.000 0.232 302 R C 2.153 178.469 176.300 0.027 0.000 1.126 302 R CA 0.724 56.825 56.100 0.002 0.000 0.963 302 R CB -0.237 30.070 30.300 0.011 0.000 0.858 302 R HN 0.130 nan 8.270 nan 0.000 0.435 303 L N 0.727 121.985 121.223 0.057 0.000 2.083 303 L HA -0.154 4.188 4.340 0.004 0.000 0.209 303 L C 2.393 179.326 176.870 0.106 0.000 1.083 303 L CA 1.521 56.431 54.840 0.116 0.000 0.752 303 L CB -0.297 41.904 42.059 0.237 0.000 0.899 303 L HN 0.210 nan 8.230 nan 0.000 0.433 304 K N -0.316 120.106 120.400 0.037 0.000 2.155 304 K HA -0.092 4.231 4.320 0.004 0.000 0.203 304 K C 2.207 178.820 176.600 0.021 0.000 1.052 304 K CA 0.849 57.150 56.287 0.023 0.000 0.948 304 K CB -0.003 32.444 32.500 -0.088 0.000 0.728 304 K HN 0.276 nan 8.250 nan 0.000 0.448 305 R N 0.849 121.354 120.500 0.009 0.000 2.153 305 R HA -0.057 4.285 4.340 0.004 0.000 0.218 305 R C 1.552 177.863 176.300 0.019 0.000 1.072 305 R CA 0.937 57.041 56.100 0.007 0.000 0.990 305 R CB 0.084 30.383 30.300 -0.002 0.000 0.889 305 R HN 0.298 nan 8.270 nan 0.000 0.452 306 E N -0.383 119.836 120.200 0.031 0.000 2.435 306 E HA 0.046 4.399 4.350 0.004 0.000 0.195 306 E C 0.660 177.283 176.600 0.039 0.000 1.029 306 E CA 0.386 56.806 56.400 0.034 0.000 0.865 306 E CB 0.419 30.145 29.700 0.043 0.000 0.833 306 E HN 0.447 nan 8.360 nan 0.000 0.510 307 G N 2.136 110.965 108.800 0.049 0.000 2.198 307 G HA2 -0.321 3.641 3.960 0.004 0.000 0.257 307 G HA3 -0.321 3.641 3.960 0.004 0.000 0.257 307 G C 0.612 175.543 174.900 0.051 0.000 1.042 307 G CA 0.405 45.535 45.100 0.049 0.000 0.791 307 G HN 0.267 nan 8.290 nan 0.000 0.502 308 R N -1.698 118.845 120.500 0.072 0.000 2.509 308 R HA 0.223 4.565 4.340 0.004 0.000 0.297 308 R C 1.698 178.028 176.300 0.049 0.000 0.951 308 R CA 0.071 56.201 56.100 0.051 0.000 1.103 308 R CB 0.109 30.441 30.300 0.053 0.000 1.283 308 R HN 0.366 nan 8.270 nan 0.000 0.534 309 Y N 2.822 123.103 120.300 -0.032 0.000 2.049 309 Y HA -0.238 4.314 4.550 0.004 0.000 0.277 309 Y C 2.289 178.118 175.900 -0.118 0.000 1.143 309 Y CA 2.019 60.079 58.100 -0.068 0.000 1.115 309 Y CB -0.122 38.321 38.460 -0.029 0.000 0.975 309 Y HN 0.008 nan 8.280 nan 0.000 0.487 310 E N -0.369 119.710 120.200 -0.202 0.000 2.085 310 E HA -0.312 4.041 4.350 0.004 0.000 0.194 310 E C 2.173 178.612 176.600 -0.267 0.000 0.994 310 E CA 1.717 57.942 56.400 -0.292 0.000 0.801 310 E CB -0.149 29.500 29.700 -0.085 0.000 0.743 310 E HN 0.675 nan 8.360 nan 0.000 0.453 311 Q N -0.040 119.660 119.800 -0.167 0.000 2.096 311 Q HA -0.175 4.167 4.340 0.004 0.000 0.204 311 Q C 2.260 178.159 176.000 -0.169 0.000 0.982 311 Q CA 1.614 57.340 55.803 -0.127 0.000 0.850 311 Q CB -0.059 28.638 28.738 -0.068 0.000 0.901 311 Q HN 0.424 nan 8.270 nan 0.000 0.422 312 I N -0.650 119.772 120.570 -0.246 0.000 2.193 312 I HA -0.205 3.967 4.170 0.004 0.000 0.240 312 I C 2.314 178.163 176.117 -0.447 0.000 1.084 312 I CA 0.624 61.754 61.300 -0.284 0.000 1.365 312 I CB -0.330 37.479 38.000 -0.318 0.000 1.064 312 I HN 0.070 nan 8.210 nan 0.000 0.410 313 V N 0.208 119.622 119.914 -0.834 0.000 2.490 313 V HA -0.250 3.873 4.120 0.004 0.000 0.250 313 V C 2.484 178.407 176.094 -0.285 0.000 1.061 313 V CA 2.214 64.024 62.300 -0.818 0.000 1.064 313 V CB -0.104 31.090 31.823 -1.049 0.000 0.670 313 V HN 0.386 nan 8.190 nan 0.000 0.461 314 S N 0.549 116.101 115.700 -0.247 0.000 2.419 314 S HA -0.161 4.311 4.470 0.004 0.000 0.233 314 S C 2.020 176.587 174.600 -0.055 0.000 1.016 314 S CA 1.565 59.693 58.200 -0.120 0.000 0.974 314 S CB -0.329 62.802 63.200 -0.115 0.000 0.786 314 S HN 0.930 nan 8.310 nan 0.000 0.492 315 S N -0.196 115.479 115.700 -0.041 0.000 2.515 315 S HA 0.063 4.535 4.470 0.004 0.000 0.231 315 S C 0.266 174.785 174.600 -0.135 0.000 0.987 315 S CA 0.064 58.214 58.200 -0.084 0.000 0.936 315 S CB -0.334 62.791 63.200 -0.125 0.000 0.766 315 S HN 0.388 nan 8.310 nan 0.000 0.528 316 Y N 1.854 122.103 120.300 -0.085 0.000 2.432 316 Y HA 0.445 4.998 4.550 0.005 0.000 0.322 316 Y C 1.554 177.445 175.900 -0.015 0.000 1.246 316 Y CA -1.175 56.914 58.100 -0.018 0.000 1.268 316 Y CB 0.727 39.210 38.460 0.039 0.000 1.276 316 Y HN 0.045 nan 8.280 nan 0.000 0.499 317 E N 0.494 120.790 120.200 0.159 0.000 2.153 317 E HA -0.066 4.286 4.350 0.004 0.000 0.194 317 E C -0.051 176.605 176.600 0.092 0.000 0.988 317 E CA 1.306 57.761 56.400 0.091 0.000 0.811 317 E CB 0.110 29.856 29.700 0.077 0.000 0.746 317 E HN 0.554 nan 8.360 nan 0.000 0.466 318 S N -1.682 114.097 115.700 0.133 0.000 2.611 318 S HA 0.134 4.606 4.470 0.004 0.000 0.268 318 S C 0.319 174.990 174.600 0.119 0.000 1.156 318 S CA -0.904 57.354 58.200 0.098 0.000 0.817 318 S CB 1.578 64.826 63.200 0.079 0.000 1.122 318 S HN 0.073 nan 8.310 nan 0.000 0.466 319 E N 0.495 120.756 120.200 0.101 0.000 2.150 319 E HA -0.165 4.187 4.350 0.004 0.000 0.193 319 E C 1.576 178.263 176.600 0.145 0.000 0.985 319 E CA 1.279 57.769 56.400 0.149 0.000 0.814 319 E CB -0.157 29.640 29.700 0.163 0.000 0.752 319 E HN 0.743 nan 8.360 nan 0.000 0.466 320 E N 0.321 120.579 120.200 0.097 0.000 2.077 320 E HA -0.214 4.138 4.350 0.004 0.000 0.193 320 E C 1.906 178.540 176.600 0.057 0.000 0.989 320 E CA 1.073 57.511 56.400 0.063 0.000 0.800 320 E CB 0.180 29.910 29.700 0.050 0.000 0.746 320 E HN 0.061 nan 8.360 nan 0.000 0.452 321 K N 0.201 120.658 120.400 0.095 0.000 2.057 321 K HA -0.159 4.164 4.320 0.004 0.000 0.207 321 K C 2.052 178.700 176.600 0.080 0.000 1.049 321 K CA 0.912 57.271 56.287 0.120 0.000 0.931 321 K CB -0.651 31.971 32.500 0.203 0.000 0.714 321 K HN 0.212 nan 8.250 nan 0.000 0.440 322 F N 2.568 122.410 119.950 -0.180 0.000 2.134 322 F HA -0.147 4.382 4.527 0.003 0.000 0.299 322 F C 2.259 177.903 175.800 -0.259 0.000 1.097 322 F CA 1.367 59.042 58.000 -0.542 0.000 1.264 322 F CB -0.144 38.471 39.000 -0.642 0.000 1.001 322 F HN -0.100 nan 8.300 nan 0.000 0.479 323 R N 0.232 120.577 120.500 -0.259 0.000 2.081 323 R HA -0.161 4.182 4.340 0.004 0.000 0.235 323 R C 2.173 178.329 176.300 -0.240 0.000 1.131 323 R CA 1.819 57.743 56.100 -0.293 0.000 0.960 323 R CB -0.480 29.762 30.300 -0.097 0.000 0.856 323 R HN 0.408 nan 8.270 nan 0.000 0.436 324 E N 0.262 120.382 120.200 -0.134 0.000 2.077 324 E HA -0.243 4.110 4.350 0.004 0.000 0.193 324 E C 1.937 178.479 176.600 -0.097 0.000 0.989 324 E CA 1.328 57.679 56.400 -0.081 0.000 0.800 324 E CB 0.029 29.717 29.700 -0.020 0.000 0.746 324 E HN 0.368 nan 8.360 nan 0.000 0.452 325 E N 0.526 120.657 120.200 -0.116 0.000 2.047 325 E HA -0.202 4.150 4.350 0.004 0.000 0.191 325 E C 2.079 178.583 176.600 -0.160 0.000 0.987 325 E CA 0.624 56.981 56.400 -0.072 0.000 0.799 325 E CB 0.005 29.736 29.700 0.052 0.000 0.752 325 E HN 0.104 nan 8.360 nan 0.000 0.449 326 L N 1.690 122.690 121.223 -0.371 0.000 2.083 326 L HA -0.147 4.195 4.340 0.004 0.000 0.209 326 L C 2.245 178.993 176.870 -0.202 0.000 1.083 326 L CA 1.875 56.496 54.840 -0.366 0.000 0.752 326 L CB -0.493 41.170 42.059 -0.659 0.000 0.899 326 L HN 0.053 nan 8.230 nan 0.000 0.433 327 K N -0.857 119.437 120.400 -0.177 0.000 2.057 327 K HA -0.228 4.094 4.320 0.004 0.000 0.207 327 K C 2.022 178.580 176.600 -0.069 0.000 1.049 327 K CA 1.550 57.772 56.287 -0.107 0.000 0.931 327 K CB 0.014 32.461 32.500 -0.088 0.000 0.714 327 K HN 0.207 nan 8.250 nan 0.000 0.440 328 E N 0.592 120.757 120.200 -0.058 0.000 2.106 328 E HA -0.088 4.265 4.350 0.004 0.000 0.192 328 E C 1.958 178.547 176.600 -0.019 0.000 0.984 328 E CA 1.148 57.531 56.400 -0.028 0.000 0.806 328 E CB 0.128 29.821 29.700 -0.012 0.000 0.750 328 E HN 0.233 nan 8.360 nan 0.000 0.458 329 R N -0.237 120.246 120.500 -0.028 0.000 2.075 329 R HA -0.039 4.304 4.340 0.004 0.000 0.232 329 R C 2.392 178.685 176.300 -0.012 0.000 1.126 329 R CA 1.309 57.404 56.100 -0.009 0.000 0.963 329 R CB -0.343 29.952 30.300 -0.009 0.000 0.858 329 R HN 0.250 nan 8.270 nan 0.000 0.435 330 I N 0.631 121.181 120.570 -0.034 0.000 2.252 330 I HA -0.263 3.909 4.170 0.004 0.000 0.245 330 I C 2.318 178.422 176.117 -0.021 0.000 1.102 330 I CA 0.733 62.015 61.300 -0.031 0.000 1.385 330 I CB -0.192 37.779 38.000 -0.049 0.000 1.064 330 I HN 0.131 nan 8.210 nan 0.000 0.414 331 L N 0.805 122.015 121.223 -0.021 0.000 2.046 331 L HA -0.232 4.110 4.340 0.004 0.000 0.208 331 L C 1.905 178.775 176.870 0.001 0.000 1.077 331 L CA 2.011 56.843 54.840 -0.013 0.000 0.747 331 L CB -0.810 41.242 42.059 -0.013 0.000 0.896 331 L HN 0.164 nan 8.230 nan 0.000 0.432 332 D N -0.276 120.128 120.400 0.008 0.000 2.144 332 D HA -0.165 4.477 4.640 0.004 0.000 0.199 332 D C 1.752 178.070 176.300 0.030 0.000 0.984 332 D CA 1.268 55.282 54.000 0.023 0.000 0.834 332 D CB -0.107 40.711 40.800 0.028 0.000 0.955 332 D HN 0.427 nan 8.370 nan 0.000 0.465 333 D N 0.256 120.670 120.400 0.023 0.000 2.117 333 D HA -0.071 4.571 4.640 0.004 0.000 0.198 333 D C 2.325 178.639 176.300 0.022 0.000 0.982 333 D CA 0.354 54.373 54.000 0.032 0.000 0.828 333 D CB -0.182 40.630 40.800 0.020 0.000 0.967 333 D HN 0.280 nan 8.370 nan 0.000 0.464 334 I N 0.893 121.464 120.570 0.000 0.000 2.226 334 I HA -0.264 3.908 4.170 0.004 0.000 0.245 334 I C 2.286 178.408 176.117 0.007 0.000 1.100 334 I CA 1.167 62.459 61.300 -0.014 0.000 1.374 334 I CB -0.109 37.878 38.000 -0.022 0.000 1.057 334 I HN -0.052 nan 8.210 nan 0.000 0.413 335 K N 0.294 120.706 120.400 0.019 0.000 2.026 335 K HA -0.196 4.126 4.320 0.004 0.000 0.208 335 K C 2.300 178.932 176.600 0.053 0.000 1.048 335 K CA 1.231 57.537 56.287 0.032 0.000 0.929 335 K CB -0.229 32.290 32.500 0.032 0.000 0.713 335 K HN 0.188 nan 8.250 nan 0.000 0.439 336 R N 1.150 121.689 120.500 0.065 0.000 2.083 336 R HA -0.171 4.171 4.340 0.004 0.000 0.237 336 R C 1.515 177.906 176.300 0.152 0.000 1.137 336 R CA 2.018 58.175 56.100 0.094 0.000 0.951 336 R CB -0.079 30.279 30.300 0.097 0.000 0.851 336 R HN 0.148 nan 8.270 nan 0.000 0.434 337 D N -0.315 120.179 120.400 0.157 0.000 2.144 337 D HA -0.166 4.476 4.640 0.004 0.000 0.199 337 D C 1.917 178.335 176.300 0.196 0.000 0.984 337 D CA 0.987 55.129 54.000 0.236 0.000 0.834 337 D CB -0.184 40.602 40.800 -0.023 0.000 0.955 337 D HN 0.110 nan 8.370 nan 0.000 0.465 338 R N 0.968 121.523 120.500 0.091 0.000 2.073 338 R HA -0.074 4.268 4.340 0.004 0.000 0.234 338 R C 2.008 178.368 176.300 0.099 0.000 1.134 338 R CA 1.053 57.197 56.100 0.074 0.000 0.952 338 R CB -0.815 29.507 30.300 0.036 0.000 0.850 338 R HN 0.022 nan 8.270 nan 0.000 0.433 339 V N 0.803 120.772 119.914 0.092 0.000 2.332 339 V HA -0.236 3.886 4.120 0.004 0.000 0.248 339 V C 2.345 178.490 176.094 0.084 0.000 1.055 339 V CA 2.108 64.451 62.300 0.072 0.000 1.038 339 V CB -0.446 31.410 31.823 0.055 0.000 0.651 339 V HN 0.306 nan 8.190 nan 0.000 0.450 340 I N -0.185 120.464 120.570 0.132 0.000 2.226 340 I HA -0.253 3.919 4.170 0.004 0.000 0.245 340 I C 2.598 178.791 176.117 0.125 0.000 1.100 340 I CA 1.876 63.234 61.300 0.098 0.000 1.374 340 I CB -0.318 37.737 38.000 0.093 0.000 1.057 340 I HN 0.379 nan 8.210 nan 0.000 0.413 341 E N 0.668 121.035 120.200 0.279 0.000 2.077 341 E HA -0.192 4.160 4.350 0.004 0.000 0.193 341 E C 2.302 178.976 176.600 0.124 0.000 0.989 341 E CA 1.404 57.961 56.400 0.261 0.000 0.800 341 E CB 0.159 30.019 29.700 0.268 0.000 0.746 341 E HN 0.241 nan 8.360 nan 0.000 0.452 342 V N 1.093 121.062 119.914 0.092 0.000 2.358 342 V HA -0.251 3.871 4.120 0.004 0.000 0.246 342 V C 2.371 178.486 176.094 0.035 0.000 1.047 342 V CA 1.423 63.755 62.300 0.054 0.000 1.035 342 V CB -0.377 31.471 31.823 0.042 0.000 0.658 342 V HN 0.343 nan 8.190 nan 0.000 0.452 343 L N -0.014 121.226 121.223 0.028 0.000 2.083 343 L HA -0.135 4.207 4.340 0.004 0.000 0.209 343 L C 2.699 179.567 176.870 -0.003 0.000 1.083 343 L CA 1.406 56.249 54.840 0.004 0.000 0.752 343 L CB -0.745 41.308 42.059 -0.010 0.000 0.899 343 L HN 0.361 nan 8.230 nan 0.000 0.433 344 A N -0.280 122.541 122.820 0.002 0.000 1.902 344 A HA -0.241 4.081 4.320 0.004 0.000 0.217 344 A C 2.225 179.813 177.584 0.008 0.000 1.181 344 A CA 1.512 53.545 52.037 -0.007 0.000 0.623 344 A CB -0.400 18.597 19.000 -0.005 0.000 0.818 344 A HN 0.478 nan 8.150 nan 0.000 0.443 345 Q N -0.484 119.331 119.800 0.024 0.000 2.079 345 Q HA -0.171 4.171 4.340 0.004 0.000 0.200 345 Q C 1.916 177.923 176.000 0.011 0.000 0.974 345 Q CA 1.548 57.364 55.803 0.022 0.000 0.840 345 Q CB -0.211 28.544 28.738 0.030 0.000 0.898 345 Q HN 0.757 nan 8.270 nan 0.000 0.430 346 E N 0.835 121.040 120.200 0.009 0.000 2.150 346 E HA -0.135 4.217 4.350 0.004 0.000 0.193 346 E C 1.420 178.018 176.600 -0.003 0.000 0.985 346 E CA 0.772 57.173 56.400 0.003 0.000 0.814 346 E CB 0.094 29.795 29.700 0.002 0.000 0.752 346 E HN 0.224 nan 8.360 nan 0.000 0.466 347 K N -0.520 119.876 120.400 -0.007 0.000 2.404 347 K HA 0.086 4.408 4.320 0.004 0.000 0.194 347 K C 0.782 177.376 176.600 -0.010 0.000 1.023 347 K CA 0.429 56.709 56.287 -0.012 0.000 1.094 347 K CB 0.849 33.337 32.500 -0.020 0.000 0.841 347 K HN 0.184 nan 8.250 nan 0.000 0.523 348 G N 2.152 110.949 108.800 -0.005 0.000 2.198 348 G HA2 -0.211 3.752 3.960 0.004 0.000 0.257 348 G HA3 -0.211 3.752 3.960 0.004 0.000 0.257 348 G C -0.031 174.865 174.900 -0.007 0.000 1.042 348 G CA -0.193 44.905 45.100 -0.003 0.000 0.791 348 G HN 0.122 nan 8.290 nan 0.000 0.502 349 I N 0.364 120.928 120.570 -0.011 0.000 2.385 349 I HA 0.760 4.932 4.170 0.004 0.000 0.294 349 I C 0.618 176.728 176.117 -0.010 0.000 0.988 349 I CA -0.422 60.867 61.300 -0.018 0.000 1.265 349 I CB 1.252 39.231 38.000 -0.035 0.000 1.388 349 I HN 0.195 nan 8.210 nan 0.000 0.480 350 S N 4.352 120.046 115.700 -0.010 0.000 2.776 350 S HA 0.810 5.282 4.470 0.004 0.000 0.292 350 S C -1.440 173.157 174.600 -0.004 0.000 1.187 350 S CA -0.422 57.779 58.200 0.001 0.000 0.834 350 S CB 1.858 65.063 63.200 0.009 0.000 1.199 350 S HN 0.244 nan 8.310 nan 0.000 0.514 351 V N 3.405 123.323 119.914 0.008 0.000 2.638 351 V HA 0.510 4.632 4.120 0.004 0.000 0.306 351 V C -0.683 175.419 176.094 0.014 0.000 1.052 351 V CA -0.916 61.388 62.300 0.006 0.000 0.885 351 V CB 1.483 33.313 31.823 0.012 0.000 0.999 351 V HN 0.959 nan 8.190 nan 0.000 0.424 352 N N 1.805 120.511 118.700 0.009 0.000 2.563 352 N HA 0.388 5.131 4.740 0.004 0.000 0.288 352 N C 0.356 175.875 175.510 0.015 0.000 1.246 352 N CA -0.835 52.222 53.050 0.012 0.000 0.946 352 N CB 0.645 39.136 38.487 0.008 0.000 1.213 352 N HN 0.384 nan 8.380 nan 0.000 0.578 353 D N -0.776 119.634 120.400 0.016 0.000 2.178 353 D HA -0.155 4.487 4.640 0.004 0.000 0.201 353 D C 1.163 177.472 176.300 0.014 0.000 0.980 353 D CA 0.916 54.927 54.000 0.019 0.000 0.842 353 D CB 0.039 40.850 40.800 0.019 0.000 0.948 353 D HN 0.641 nan 8.370 nan 0.000 0.472 354 E N 1.379 121.585 120.200 0.009 0.000 2.077 354 E HA -0.182 4.171 4.350 0.004 0.000 0.193 354 E C 1.724 178.325 176.600 0.002 0.000 0.989 354 E CA 0.946 57.349 56.400 0.005 0.000 0.800 354 E CB 0.103 29.805 29.700 0.002 0.000 0.746 354 E HN 0.424 nan 8.360 nan 0.000 0.452 355 E N 0.147 120.347 120.200 0.000 0.000 2.106 355 E HA -0.107 4.245 4.350 0.004 0.000 0.192 355 E C 2.414 179.012 176.600 -0.003 0.000 0.984 355 E CA 0.628 57.025 56.400 -0.005 0.000 0.806 355 E CB -0.039 29.656 29.700 -0.008 0.000 0.750 355 E HN 0.241 nan 8.360 nan 0.000 0.458 356 L N 0.940 122.169 121.223 0.009 0.000 2.046 356 L HA -0.202 4.140 4.340 0.004 0.000 0.208 356 L C 2.339 179.218 176.870 0.016 0.000 1.077 356 L CA 1.290 56.143 54.840 0.020 0.000 0.747 356 L CB -0.320 41.761 42.059 0.036 0.000 0.896 356 L HN 0.126 nan 8.230 nan 0.000 0.432 357 E N 0.074 120.283 120.200 0.014 0.000 2.051 357 E HA -0.233 4.120 4.350 0.004 0.000 0.192 357 E C 2.221 178.818 176.600 -0.005 0.000 0.991 357 E CA 1.173 57.580 56.400 0.012 0.000 0.799 357 E CB 0.031 29.738 29.700 0.012 0.000 0.748 357 E HN 0.379 nan 8.360 nan 0.000 0.449 358 K N 0.529 120.923 120.400 -0.011 0.000 2.057 358 K HA -0.202 4.121 4.320 0.004 0.000 0.207 358 K C 2.181 178.758 176.600 -0.039 0.000 1.049 358 K CA 1.270 57.545 56.287 -0.021 0.000 0.931 358 K CB -0.046 32.443 32.500 -0.019 0.000 0.714 358 K HN -0.045 nan 8.250 nan 0.000 0.440 359 E N 0.813 120.987 120.200 -0.043 0.000 2.072 359 E HA -0.121 4.232 4.350 0.004 0.000 0.191 359 E C 1.733 178.257 176.600 -0.126 0.000 0.985 359 E CA 1.322 57.678 56.400 -0.073 0.000 0.801 359 E CB -0.111 29.556 29.700 -0.056 0.000 0.750 359 E HN 0.302 nan 8.360 nan 0.000 0.452 360 A N 0.720 123.484 122.820 -0.094 0.000 1.933 360 A HA -0.224 4.098 4.320 0.004 0.000 0.218 360 A C 1.983 179.471 177.584 -0.160 0.000 1.175 360 A CA 1.738 53.692 52.037 -0.139 0.000 0.628 360 A CB -0.556 18.445 19.000 0.003 0.000 0.814 360 A HN 0.335 nan 8.150 nan 0.000 0.444 361 E N -0.144 120.006 120.200 -0.083 0.000 2.077 361 E HA -0.207 4.145 4.350 0.004 0.000 0.193 361 E C 1.924 178.475 176.600 -0.080 0.000 0.989 361 E CA 1.393 57.756 56.400 -0.061 0.000 0.800 361 E CB -0.221 29.459 29.700 -0.032 0.000 0.746 361 E HN 0.755 nan 8.360 nan 0.000 0.452 362 E N 0.612 120.760 120.200 -0.086 0.000 2.152 362 E HA -0.107 4.245 4.350 0.004 0.000 0.192 362 E C 2.119 178.697 176.600 -0.037 0.000 0.983 362 E CA 0.548 56.922 56.400 -0.043 0.000 0.818 362 E CB 0.022 29.701 29.700 -0.035 0.000 0.758 362 E HN 0.242 nan 8.360 nan 0.000 0.467 363 L N 0.594 121.662 121.223 -0.259 0.000 2.240 363 L HA -0.032 4.310 4.340 0.004 0.000 0.211 363 L C 2.530 179.100 176.870 -0.501 0.000 1.106 363 L CA 0.337 54.869 54.840 -0.513 0.000 0.793 363 L CB -0.378 40.962 42.059 -1.198 0.000 0.927 363 L HN 0.116 nan 8.230 nan 0.000 0.446 364 A N 1.580 124.204 122.820 -0.327 0.000 1.881 364 A HA -0.217 4.105 4.320 0.004 0.000 0.219 364 A C 0.044 177.635 177.584 0.013 0.000 1.215 364 A CA 2.428 54.416 52.037 -0.082 0.000 0.648 364 A CB -2.078 16.910 19.000 -0.021 0.000 0.832 364 A HN 0.310 nan 8.150 nan 0.000 0.455 365 P HA -0.158 nan 4.420 nan 0.000 0.218 365 P C 1.181 178.389 177.300 -0.154 0.000 1.148 365 P CA 1.258 64.272 63.100 -0.143 0.000 0.822 365 P CB -0.293 31.237 31.700 -0.283 0.000 0.784 366 F N -1.818 118.110 119.950 -0.037 0.000 2.259 366 F HA -0.035 4.494 4.527 0.003 0.000 0.298 366 F C 2.274 178.197 175.800 0.205 0.000 1.088 366 F CA 0.701 58.722 58.000 0.034 0.000 1.358 366 F CB -1.087 37.894 39.000 -0.031 0.000 1.040 366 F HN -0.103 nan 8.300 nan 0.000 0.505 367 W N 0.223 121.639 121.300 0.194 0.000 2.678 367 W HA 0.273 4.935 4.660 0.003 0.000 0.256 367 W C 1.806 178.364 176.519 0.064 0.000 1.280 367 W CA 0.961 58.373 57.345 0.112 0.000 1.345 367 W CB -1.269 28.246 29.460 0.091 0.000 1.118 367 W HN 0.160 nan 8.180 nan 0.000 0.629 368 G N 1.212 110.162 108.800 0.251 0.000 2.149 368 G HA2 -0.262 3.700 3.960 0.004 0.000 0.235 368 G HA3 -0.262 3.700 3.960 0.004 0.000 0.235 368 G C -0.010 174.965 174.900 0.124 0.000 1.018 368 G CA 0.259 45.440 45.100 0.135 0.000 0.728 368 G HN 0.367 nan 8.290 nan 0.000 0.508 369 I N -2.892 117.774 120.570 0.160 0.000 3.145 369 I HA 0.876 5.048 4.170 0.004 0.000 0.313 369 I C 0.498 176.675 176.117 0.101 0.000 1.122 369 I CA -0.780 60.600 61.300 0.132 0.000 0.987 369 I CB 1.845 39.951 38.000 0.177 0.000 1.236 369 I HN 0.367 nan 8.210 nan 0.000 0.453 370 S N 1.396 117.142 115.700 0.077 0.000 2.593 370 S HA 0.387 4.859 4.470 0.004 0.000 0.269 370 S C -1.952 172.684 174.600 0.061 0.000 1.334 370 S CA -0.697 57.535 58.200 0.052 0.000 1.015 370 S CB 0.865 64.089 63.200 0.040 0.000 0.912 370 S HN 0.606 nan 8.310 nan 0.000 0.541 371 P HA -0.109 nan 4.420 nan 0.000 0.216 371 P C 1.143 178.469 177.300 0.044 0.000 1.150 371 P CA 1.118 64.234 63.100 0.027 0.000 0.837 371 P CB 0.010 31.714 31.700 0.007 0.000 0.786 372 D N -0.947 119.478 120.400 0.041 0.000 2.144 372 D HA -0.166 4.476 4.640 0.004 0.000 0.200 372 D C 2.053 178.390 176.300 0.062 0.000 0.978 372 D CA 0.891 54.917 54.000 0.044 0.000 0.833 372 D CB 0.121 40.940 40.800 0.033 0.000 0.961 372 D HN -0.132 nan 8.370 nan 0.000 0.470 373 R N 0.829 121.373 120.500 0.074 0.000 2.075 373 R HA -0.019 4.324 4.340 0.004 0.000 0.232 373 R C 2.163 178.547 176.300 0.139 0.000 1.126 373 R CA 1.731 57.886 56.100 0.092 0.000 0.963 373 R CB -0.754 29.602 30.300 0.093 0.000 0.858 373 R HN 0.100 nan 8.270 nan 0.000 0.435 374 A N 0.679 123.609 122.820 0.184 0.000 1.877 374 A HA -0.154 4.168 4.320 0.004 0.000 0.216 374 A C 1.979 179.696 177.584 0.222 0.000 1.186 374 A CA 1.714 53.931 52.037 0.299 0.000 0.620 374 A CB -0.420 18.718 19.000 0.230 0.000 0.822 374 A HN 0.363 nan 8.150 nan 0.000 0.443 375 K N -0.058 120.418 120.400 0.125 0.000 2.147 375 K HA -0.059 4.263 4.320 0.004 0.000 0.205 375 K C 2.265 178.918 176.600 0.089 0.000 1.049 375 K CA 1.386 57.730 56.287 0.093 0.000 0.936 375 K CB -0.133 32.401 32.500 0.057 0.000 0.722 375 K HN 0.431 nan 8.250 nan 0.000 0.446 376 S N 1.040 116.791 115.700 0.084 0.000 2.387 376 S HA -0.057 4.415 4.470 0.004 0.000 0.226 376 S C 1.756 176.397 174.600 0.068 0.000 1.026 376 S CA 0.758 58.997 58.200 0.065 0.000 0.972 376 S CB -0.073 63.159 63.200 0.053 0.000 0.814 376 S HN 0.074 nan 8.310 nan 0.000 0.477 377 L N 1.352 122.629 121.223 0.091 0.000 2.046 377 L HA -0.035 4.307 4.340 0.004 0.000 0.208 377 L C 2.308 179.225 176.870 0.079 0.000 1.077 377 L CA 1.300 56.182 54.840 0.071 0.000 0.747 377 L CB -1.007 41.094 42.059 0.070 0.000 0.896 377 L HN 0.156 nan 8.230 nan 0.000 0.432 378 V N -0.511 119.480 119.914 0.128 0.000 2.427 378 V HA -0.285 3.837 4.120 0.004 0.000 0.248 378 V C 2.515 178.655 176.094 0.077 0.000 1.051 378 V CA 1.726 64.099 62.300 0.122 0.000 1.048 378 V CB -0.606 31.308 31.823 0.151 0.000 0.666 378 V HN 0.480 nan 8.190 nan 0.000 0.456 379 K N 0.214 120.654 120.400 0.066 0.000 2.217 379 K HA -0.060 4.262 4.320 0.004 0.000 0.202 379 K C 1.966 178.588 176.600 0.037 0.000 1.051 379 K CA 1.295 57.610 56.287 0.048 0.000 0.952 379 K CB -0.104 32.421 32.500 0.043 0.000 0.736 379 K HN 0.452 nan 8.250 nan 0.000 0.453 380 A N 0.927 123.768 122.820 0.035 0.000 2.044 380 A HA 0.109 4.431 4.320 0.004 0.000 0.213 380 A C 0.455 178.049 177.584 0.017 0.000 1.169 380 A CA 0.097 52.148 52.037 0.023 0.000 0.724 380 A CB 0.157 19.169 19.000 0.019 0.000 0.840 380 A HN 0.136 nan 8.150 nan 0.000 0.463 381 R N 0.283 120.795 120.500 0.020 0.000 2.275 381 R HA 0.272 4.614 4.340 0.004 0.000 0.326 381 R C 0.466 176.778 176.300 0.020 0.000 0.973 381 R CA -0.319 55.787 56.100 0.011 0.000 0.854 381 R CB 1.056 31.354 30.300 -0.003 0.000 1.156 381 R HN 0.510 nan 8.270 nan 0.000 0.487 382 Q N 2.272 122.082 119.800 0.016 0.000 2.124 382 Q HA -0.223 4.119 4.340 0.004 0.000 0.202 382 Q C 1.149 177.162 176.000 0.021 0.000 0.977 382 Q CA 2.259 58.074 55.803 0.020 0.000 0.850 382 Q CB 0.252 28.997 28.738 0.012 0.000 0.901 382 Q HN 0.671 nan 8.270 nan 0.000 0.429 383 D N 0.553 120.960 120.400 0.010 0.000 2.097 383 D HA -0.232 4.410 4.640 0.004 0.000 0.195 383 D C 1.954 178.269 176.300 0.025 0.000 0.989 383 D CA 1.007 55.012 54.000 0.008 0.000 0.827 383 D CB -0.711 40.085 40.800 -0.007 0.000 0.966 383 D HN 0.327 nan 8.370 nan 0.000 0.456 384 L N 0.642 121.880 121.223 0.025 0.000 2.046 384 L HA -0.065 4.277 4.340 0.004 0.000 0.208 384 L C 2.707 179.633 176.870 0.094 0.000 1.077 384 L CA 1.607 56.478 54.840 0.052 0.000 0.747 384 L CB -0.674 41.401 42.059 0.028 0.000 0.896 384 L HN -0.041 nan 8.230 nan 0.000 0.432 385 R N -0.475 120.073 120.500 0.079 0.000 2.081 385 R HA -0.174 4.168 4.340 0.004 0.000 0.235 385 R C 2.166 178.521 176.300 0.091 0.000 1.131 385 R CA 1.858 58.011 56.100 0.087 0.000 0.960 385 R CB -0.187 30.152 30.300 0.066 0.000 0.856 385 R HN 0.534 nan 8.270 nan 0.000 0.436 386 E N -0.041 120.205 120.200 0.077 0.000 2.106 386 E HA -0.194 4.159 4.350 0.004 0.000 0.192 386 E C 1.873 178.552 176.600 0.131 0.000 0.984 386 E CA 1.446 57.897 56.400 0.086 0.000 0.806 386 E CB 0.047 29.774 29.700 0.045 0.000 0.750 386 E HN 0.514 nan 8.360 nan 0.000 0.458 387 E N 0.584 120.857 120.200 0.121 0.000 2.072 387 E HA -0.183 4.169 4.350 0.004 0.000 0.191 387 E C 2.088 178.807 176.600 0.199 0.000 0.985 387 E CA 0.604 57.101 56.400 0.162 0.000 0.801 387 E CB -0.038 29.737 29.700 0.124 0.000 0.750 387 E HN 0.087 nan 8.360 nan 0.000 0.452 388 L N 1.460 122.781 121.223 0.165 0.000 2.027 388 L HA -0.135 4.207 4.340 0.004 0.000 0.206 388 L C 2.390 179.328 176.870 0.114 0.000 1.074 388 L CA 1.695 56.618 54.840 0.139 0.000 0.745 388 L CB -0.355 41.785 42.059 0.135 0.000 0.898 388 L HN -0.067 nan 8.230 nan 0.000 0.433 389 R N -1.016 119.560 120.500 0.126 0.000 2.083 389 R HA -0.269 4.073 4.340 0.004 0.000 0.237 389 R C 2.374 178.759 176.300 0.143 0.000 1.137 389 R CA 2.244 58.412 56.100 0.113 0.000 0.951 389 R CB -0.804 29.569 30.300 0.121 0.000 0.851 389 R HN 0.708 nan 8.270 nan 0.000 0.434 390 W N 0.999 122.309 121.300 0.017 0.000 2.358 390 W HA -0.195 4.467 4.660 0.004 0.000 0.303 390 W C 1.769 178.294 176.519 0.009 0.000 1.208 390 W CA 1.488 58.840 57.345 0.012 0.000 1.274 390 W CB -0.310 29.157 29.460 0.013 0.000 1.138 390 W HN 0.263 nan 8.180 nan 0.000 0.515 391 A N 1.155 123.992 122.820 0.029 0.000 1.883 391 A HA -0.225 4.097 4.320 0.004 0.000 0.217 391 A C 2.030 179.509 177.584 -0.175 0.000 1.186 391 A CA 2.203 54.183 52.037 -0.094 0.000 0.624 391 A CB -1.131 17.885 19.000 0.026 0.000 0.822 391 A HN 0.372 nan 8.150 nan 0.000 0.444 392 I N -1.107 119.399 120.570 -0.108 0.000 2.202 392 I HA -0.220 3.952 4.170 0.004 0.000 0.242 392 I C 2.449 178.466 176.117 -0.167 0.000 1.091 392 I CA 1.239 62.474 61.300 -0.109 0.000 1.368 392 I CB -0.326 37.641 38.000 -0.055 0.000 1.058 392 I HN 0.383 nan 8.210 nan 0.000 0.410 393 L N 1.294 122.392 121.223 -0.207 0.000 2.012 393 L HA -0.249 4.094 4.340 0.004 0.000 0.210 393 L C 2.545 179.184 176.870 -0.385 0.000 1.073 393 L CA 1.961 56.649 54.840 -0.253 0.000 0.748 393 L CB -0.613 41.310 42.059 -0.227 0.000 0.891 393 L HN 0.112 nan 8.230 nan 0.000 0.431 394 K N -0.886 119.127 120.400 -0.645 0.000 2.063 394 K HA -0.274 4.048 4.320 0.004 0.000 0.208 394 K C 2.387 178.793 176.600 -0.325 0.000 1.048 394 K CA 1.529 57.439 56.287 -0.629 0.000 0.928 394 K CB -0.171 31.817 32.500 -0.853 0.000 0.713 394 K HN 0.126 nan 8.250 nan 0.000 0.442 395 R N 1.421 121.768 120.500 -0.256 0.000 2.081 395 R HA -0.078 4.265 4.340 0.004 0.000 0.235 395 R C 1.738 177.960 176.300 -0.130 0.000 1.131 395 R CA 1.853 57.858 56.100 -0.158 0.000 0.960 395 R CB -0.149 30.076 30.300 -0.125 0.000 0.856 395 R HN 0.196 nan 8.270 nan 0.000 0.436 396 K N -0.768 119.550 120.400 -0.136 0.000 2.057 396 K HA -0.044 4.278 4.320 0.004 0.000 0.206 396 K C 1.955 178.495 176.600 -0.100 0.000 1.050 396 K CA 1.476 57.701 56.287 -0.102 0.000 0.935 396 K CB -0.116 32.328 32.500 -0.092 0.000 0.715 396 K HN -0.020 nan 8.250 nan 0.000 0.439 397 V N 1.830 121.667 119.914 -0.129 0.000 2.295 397 V HA -0.231 3.891 4.120 0.004 0.000 0.246 397 V C 2.182 178.220 176.094 -0.093 0.000 1.049 397 V CA 1.592 63.827 62.300 -0.109 0.000 1.024 397 V CB -0.429 31.314 31.823 -0.133 0.000 0.648 397 V HN 0.263 nan 8.190 nan 0.000 0.447 398 L N -0.260 120.901 121.223 -0.104 0.000 2.017 398 L HA -0.194 4.149 4.340 0.004 0.000 0.208 398 L C 2.397 179.230 176.870 -0.063 0.000 1.073 398 L CA 1.657 56.449 54.840 -0.079 0.000 0.745 398 L CB -0.818 41.193 42.059 -0.080 0.000 0.894 398 L HN 0.320 nan 8.230 nan 0.000 0.432 399 D N 0.190 120.553 120.400 -0.063 0.000 2.117 399 D HA -0.157 4.485 4.640 0.004 0.000 0.197 399 D C 2.405 178.680 176.300 -0.041 0.000 0.987 399 D CA 1.159 55.132 54.000 -0.046 0.000 0.829 399 D CB -0.210 40.563 40.800 -0.045 0.000 0.961 399 D HN 0.231 nan 8.370 nan 0.000 0.460 400 L N 0.163 121.357 121.223 -0.048 0.000 2.046 400 L HA -0.152 4.191 4.340 0.004 0.000 0.208 400 L C 2.535 179.376 176.870 -0.047 0.000 1.077 400 L CA 0.694 55.508 54.840 -0.044 0.000 0.747 400 L CB -0.320 41.712 42.059 -0.046 0.000 0.896 400 L HN 0.065 nan 8.230 nan 0.000 0.432 401 L N -0.689 120.502 121.223 -0.054 0.000 2.017 401 L HA -0.245 4.097 4.340 0.004 0.000 0.208 401 L C 2.509 179.341 176.870 -0.064 0.000 1.073 401 L CA 1.228 56.031 54.840 -0.062 0.000 0.745 401 L CB -0.508 41.512 42.059 -0.066 0.000 0.894 401 L HN 0.270 nan 8.230 nan 0.000 0.432 402 L N -0.699 120.494 121.223 -0.049 0.000 2.083 402 L HA -0.241 4.101 4.340 0.004 0.000 0.209 402 L C 2.441 179.295 176.870 -0.028 0.000 1.083 402 L CA 1.277 56.097 54.840 -0.033 0.000 0.752 402 L CB -0.475 41.577 42.059 -0.012 0.000 0.899 402 L HN 0.355 nan 8.230 nan 0.000 0.433 403 Q N -0.325 119.459 119.800 -0.025 0.000 2.488 403 Q HA -0.127 4.215 4.340 0.004 0.000 0.211 403 Q C 1.432 177.404 176.000 -0.047 0.000 0.967 403 Q CA 0.640 56.432 55.803 -0.017 0.000 0.926 403 Q CB 0.180 28.912 28.738 -0.010 0.000 0.992 403 Q HN 0.538 nan 8.270 nan 0.000 0.506 404 E N -0.379 119.777 120.200 -0.072 0.000 2.472 404 E HA 0.042 4.395 4.350 0.004 0.000 0.196 404 E C -0.376 176.138 176.600 -0.144 0.000 1.033 404 E CA -0.128 56.219 56.400 -0.088 0.000 0.886 404 E CB 0.822 30.477 29.700 -0.074 0.000 0.944 404 E HN 0.012 nan 8.360 nan 0.000 0.492 405 V N 3.421 123.211 119.914 -0.207 0.000 2.439 405 V HA -0.014 4.108 4.120 0.004 0.000 0.271 405 V C 0.389 176.155 176.094 -0.547 0.000 1.040 405 V CA 0.148 62.234 62.300 -0.357 0.000 1.002 405 V CB 0.661 32.245 31.823 -0.398 0.000 1.000 405 V HN 0.104 nan 8.190 nan 0.000 0.477 406 E N 5.230 125.183 120.200 -0.411 0.000 1.996 406 E HA 0.223 4.575 4.350 0.004 0.000 0.280 406 E C -0.082 176.220 176.600 -0.497 0.000 1.092 406 E CA -0.278 55.916 56.400 -0.343 0.000 0.862 406 E CB 0.364 29.961 29.700 -0.171 0.000 1.066 406 E HN 0.608 nan 8.360 nan 0.000 0.396 407 H N 1.294 120.183 119.070 -0.302 0.000 2.546 407 H HA 0.158 4.718 4.556 0.006 0.000 0.365 407 H C 0.312 175.311 175.328 -0.549 0.000 1.220 407 H CA 0.023 55.751 56.048 -0.535 0.000 1.386 407 H CB 0.738 30.145 29.762 -0.591 0.000 1.510 407 H HN 0.389 nan 8.280 nan 0.000 0.591 408 H N 1.907 120.893 119.070 -0.140 0.000 2.908 408 H HA 0.112 4.669 4.556 0.003 0.000 0.269 408 H C 0.311 175.554 175.328 -0.142 0.000 1.303 408 H CA -0.225 55.777 56.048 -0.077 0.000 1.341 408 H CB -0.518 29.240 29.762 -0.007 0.000 1.519 408 H HN 0.379 nan 8.280 nan 0.000 0.505 409 H N 2.552 121.708 119.070 0.144 0.000 2.610 409 H HA 0.139 4.697 4.556 0.003 0.000 0.336 409 H C 0.645 176.123 175.328 0.250 0.000 1.087 409 H CA 0.152 56.270 56.048 0.118 0.000 1.405 409 H CB 1.083 30.923 29.762 0.131 0.000 1.460 409 H HN 0.670 nan 8.280 nan 0.000 0.538 410 H N 0.000 119.203 119.070 0.222 0.000 2.539 410 H HA 0.000 4.558 4.556 0.003 0.000 0.296 410 H CA 0.000 56.137 56.048 0.149 0.000 1.023 410 H CB 0.000 29.831 29.762 0.115 0.000 1.292 410 H HN 0.000 nan 8.280 nan 0.000 0.496