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 3h11_1_A DATA FIRST_RESID 237 DATA SEQUENCE QSIPEERYKM KSKPLGICLI IDCIGNETEL LRDTFTSLGY EVQKFLHLSM DATA SEQUENCE HGISQILGQF ACMPEHRDYD SFVCVLVSRG GSQSVYGVDQ THSGLPLHHI DATA SEQUENCE RRMFMGDSCP YLAGKPKMFF IQNYVVXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXVH READFFWSLC TADMSLLEQS HSSPSLYLQC LSQKLRQERK DATA SEQUENCE RPLLDLHIEL NGYMYDWNSR VSAKEKYYVW LQHTLRKKLI LSYT 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 237 Q HA 0.000 nan 4.340 nan 0.000 0.214 237 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 237 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 237 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 238 S N 1.595 117.293 115.700 -0.003 0.000 2.707 238 S HA 0.906 5.373 4.470 -0.005 0.000 0.276 238 S C 0.551 175.149 174.600 -0.004 0.000 1.179 238 S CA -0.693 57.506 58.200 -0.002 0.000 0.992 238 S CB 1.394 64.593 63.200 -0.002 0.000 1.030 238 S HN 0.532 nan 8.310 nan 0.000 0.554 239 I N -2.402 118.167 120.570 -0.002 0.000 2.740 239 I HA 0.689 4.856 4.170 -0.005 0.000 0.303 239 I C -2.971 173.144 176.117 -0.003 0.000 1.044 239 I CA -2.776 58.522 61.300 -0.003 0.000 1.064 239 I CB 0.814 38.816 38.000 0.003 0.000 1.249 239 I HN 0.366 nan 8.210 nan 0.000 0.433 240 P HA 0.234 nan 4.420 nan 0.000 0.272 240 P C 0.090 177.372 177.300 -0.030 0.000 1.230 240 P CA -0.393 62.696 63.100 -0.018 0.000 0.788 240 P CB 0.664 32.346 31.700 -0.031 0.000 0.949 241 E N -0.044 120.138 120.200 -0.031 0.000 2.153 241 E HA -0.114 4.233 4.350 -0.005 0.000 0.194 241 E C 0.247 176.820 176.600 -0.045 0.000 0.988 241 E CA 1.020 57.401 56.400 -0.031 0.000 0.811 241 E CB 0.138 29.823 29.700 -0.025 0.000 0.746 241 E HN 0.519 nan 8.360 nan 0.000 0.466 242 E N 0.280 120.435 120.200 -0.075 0.000 2.299 242 E HA 0.434 4.781 4.350 -0.005 0.000 0.260 242 E C -0.538 175.980 176.600 -0.137 0.000 0.944 242 E CA -0.718 55.622 56.400 -0.100 0.000 0.815 242 E CB 2.143 31.765 29.700 -0.130 0.000 1.252 242 E HN -0.071 nan 8.360 nan 0.000 0.418 243 R N 1.010 121.433 120.500 -0.128 0.000 2.575 243 R HA 0.272 4.610 4.340 -0.005 0.000 0.293 243 R C -1.193 175.046 176.300 -0.100 0.000 0.983 243 R CA -0.575 55.459 56.100 -0.110 0.000 0.887 243 R CB 0.775 31.056 30.300 -0.032 0.000 1.184 243 R HN 0.413 nan 8.270 nan 0.000 0.445 244 Y N 2.942 123.239 120.300 -0.006 0.000 2.620 244 Y HA -0.028 4.519 4.550 -0.005 0.000 0.330 244 Y C 0.903 176.800 175.900 -0.004 0.000 1.186 244 Y CA 0.622 58.720 58.100 -0.004 0.000 1.467 244 Y CB 0.462 38.915 38.460 -0.013 0.000 1.262 244 Y HN 0.381 nan 8.280 nan 0.000 0.550 245 K N 4.324 124.823 120.400 0.165 0.000 2.451 245 K HA 0.121 4.438 4.320 -0.005 0.000 0.280 245 K C -0.727 175.923 176.600 0.084 0.000 1.020 245 K CA 0.015 56.363 56.287 0.102 0.000 1.008 245 K CB 0.239 32.793 32.500 0.091 0.000 0.917 245 K HN 0.635 nan 8.250 nan 0.000 0.478 246 M N 5.768 125.395 119.600 0.045 0.000 2.067 246 M HA 0.156 4.633 4.480 -0.005 0.000 0.214 246 M C -0.465 175.837 176.300 0.004 0.000 0.891 246 M CA -0.103 55.177 55.300 -0.033 0.000 0.697 246 M CB 1.178 33.716 32.600 -0.103 0.000 1.616 246 M HN 0.691 nan 8.290 nan 0.000 0.354 247 K N -0.036 120.426 120.400 0.104 0.000 2.462 247 K HA 0.146 4.463 4.320 -0.005 0.000 0.201 247 K C 0.955 177.742 176.600 0.312 0.000 1.268 247 K CA 0.161 56.603 56.287 0.258 0.000 0.933 247 K CB 0.777 33.370 32.500 0.155 0.000 1.162 247 K HN 0.583 nan 8.250 nan 0.000 0.527 248 S N 1.438 117.255 115.700 0.196 0.000 2.559 248 S HA 0.174 4.641 4.470 -0.005 0.000 0.282 248 S C -0.057 174.672 174.600 0.214 0.000 1.336 248 S CA -0.218 58.096 58.200 0.190 0.000 1.037 248 S CB 0.598 63.920 63.200 0.203 0.000 0.853 248 S HN 0.211 nan 8.310 nan 0.000 0.523 249 K N 2.649 123.135 120.400 0.143 0.000 2.535 249 K HA 0.651 4.968 4.320 -0.005 0.000 0.253 249 K C -2.206 174.417 176.600 0.039 0.000 0.953 249 K CA -1.768 54.567 56.287 0.079 0.000 0.863 249 K CB 0.313 32.824 32.500 0.018 0.000 1.111 249 K HN 0.801 nan 8.250 nan 0.000 0.431 250 P HA 0.314 nan 4.420 nan 0.000 0.277 250 P C 0.572 177.706 177.300 -0.276 0.000 1.271 250 P CA -0.642 62.338 63.100 -0.201 0.000 0.795 250 P CB 0.827 32.339 31.700 -0.313 0.000 1.101 251 L N -1.123 119.848 121.223 -0.420 0.000 2.265 251 L HA 0.080 4.418 4.340 -0.005 0.000 0.215 251 L C 1.433 178.050 176.870 -0.421 0.000 1.117 251 L CA 1.552 56.077 54.840 -0.526 0.000 0.782 251 L CB -0.715 40.752 42.059 -0.987 0.000 0.914 251 L HN 0.775 nan 8.230 nan 0.000 0.441 252 G N -1.033 107.459 108.800 -0.513 0.000 2.324 252 G HA2 0.202 4.160 3.960 -0.005 0.000 0.293 252 G HA3 0.202 4.160 3.960 -0.005 0.000 0.293 252 G C -1.415 173.481 174.900 -0.006 0.000 1.297 252 G CA -0.901 44.096 45.100 -0.172 0.000 0.853 252 G HN -0.130 nan 8.290 nan 0.000 0.535 253 I N 0.042 120.814 120.570 0.336 0.000 2.440 253 I HA 0.433 4.600 4.170 -0.005 0.000 0.294 253 I C 0.198 176.455 176.117 0.233 0.000 0.995 253 I CA -0.456 61.070 61.300 0.376 0.000 1.306 253 I CB 1.665 40.070 38.000 0.674 0.000 1.407 253 I HN 0.539 nan 8.210 nan 0.000 0.501 254 C N 8.289 127.616 119.300 0.044 0.000 2.258 254 C HA 0.479 4.936 4.460 -0.005 0.000 0.321 254 C C -0.292 174.540 174.990 -0.263 0.000 1.168 254 C CA -0.755 58.057 59.018 -0.342 0.000 1.531 254 C CB -0.394 27.066 27.740 -0.466 0.000 2.095 254 C HN 0.639 nan 8.230 nan 0.000 0.449 255 L N 8.195 129.220 121.223 -0.330 0.000 2.295 255 L HA 0.563 4.900 4.340 -0.005 0.000 0.288 255 L C -0.272 176.460 176.870 -0.231 0.000 1.079 255 L CA 0.278 54.973 54.840 -0.241 0.000 0.830 255 L CB 0.182 42.116 42.059 -0.209 0.000 1.200 255 L HN 0.603 nan 8.230 nan 0.000 0.438 256 I N 6.568 127.045 120.570 -0.154 0.000 2.336 256 I HA 0.326 4.493 4.170 -0.005 0.000 0.292 256 I C -0.354 175.770 176.117 0.012 0.000 0.991 256 I CA -0.298 60.941 61.300 -0.102 0.000 1.227 256 I CB 1.195 39.127 38.000 -0.114 0.000 1.366 256 I HN 0.502 nan 8.210 nan 0.000 0.466 257 I N 5.677 126.272 120.570 0.042 0.000 2.466 257 I HA 0.196 4.364 4.170 -0.005 0.000 0.279 257 I C -0.847 175.318 176.117 0.081 0.000 1.033 257 I CA -0.254 61.104 61.300 0.096 0.000 1.123 257 I CB 1.431 39.490 38.000 0.099 0.000 1.237 257 I HN 0.476 nan 8.210 nan 0.000 0.460 258 D N 5.635 126.074 120.400 0.065 0.000 2.472 258 D HA 0.251 4.889 4.640 -0.005 0.000 0.234 258 D C 0.600 176.944 176.300 0.073 0.000 1.088 258 D CA -0.407 53.637 54.000 0.073 0.000 0.882 258 D CB 1.185 42.016 40.800 0.051 0.000 1.037 258 D HN 0.477 nan 8.370 nan 0.000 0.520 259 C N 3.126 122.490 119.300 0.107 0.000 2.456 259 C HA 0.104 4.561 4.460 -0.005 0.000 0.279 259 C C 2.395 177.467 174.990 0.138 0.000 1.427 259 C CA -0.024 59.069 59.018 0.125 0.000 1.778 259 C CB -0.860 26.961 27.740 0.135 0.000 1.842 259 C HN 0.675 nan 8.230 nan 0.000 0.531 260 I N 0.167 120.810 120.570 0.121 0.000 2.628 260 I HA 0.167 4.334 4.170 -0.005 0.000 0.255 260 I C 2.167 178.336 176.117 0.088 0.000 1.119 260 I CA 1.443 62.798 61.300 0.092 0.000 1.448 260 I CB -0.365 37.673 38.000 0.063 0.000 1.133 260 I HN 0.353 nan 8.210 nan 0.000 0.438 261 G N 1.087 109.939 108.800 0.086 0.000 2.157 261 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.248 261 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.248 261 G C 0.619 175.553 174.900 0.055 0.000 0.979 261 G CA 0.442 45.588 45.100 0.077 0.000 0.650 261 G HN 0.279 nan 8.290 nan 0.000 0.529 262 N N 0.586 119.316 118.700 0.049 0.000 2.424 262 N HA 0.094 4.831 4.740 -0.005 0.000 0.178 262 N C 0.786 176.322 175.510 0.044 0.000 1.060 262 N CA 0.450 53.522 53.050 0.037 0.000 0.901 262 N CB 0.110 38.608 38.487 0.020 0.000 0.979 262 N HN 0.538 nan 8.380 nan 0.000 0.451 263 E N 0.837 121.070 120.200 0.055 0.000 2.398 263 E HA 0.037 4.384 4.350 -0.005 0.000 0.263 263 E C 0.769 177.381 176.600 0.018 0.000 1.046 263 E CA 0.124 56.549 56.400 0.043 0.000 0.908 263 E CB 0.644 30.373 29.700 0.049 0.000 0.963 263 E HN 0.270 nan 8.360 nan 0.000 0.431 264 T N -0.982 113.575 114.554 0.004 0.000 2.852 264 T HA 0.192 4.539 4.350 -0.005 0.000 0.281 264 T C 0.962 175.654 174.700 -0.013 0.000 0.993 264 T CA -0.727 61.369 62.100 -0.006 0.000 0.933 264 T CB 0.713 69.572 68.868 -0.015 0.000 1.187 264 T HN 0.202 nan 8.240 nan 0.000 0.559 265 E N -0.274 119.916 120.200 -0.017 0.000 2.478 265 E HA -0.006 4.342 4.350 -0.005 0.000 0.198 265 E C 1.769 178.353 176.600 -0.027 0.000 1.046 265 E CA 0.066 56.454 56.400 -0.020 0.000 0.870 265 E CB -0.470 29.219 29.700 -0.019 0.000 0.818 265 E HN 0.552 nan 8.360 nan 0.000 0.527 266 L N 1.052 122.253 121.223 -0.037 0.000 1.978 266 L HA -0.228 4.109 4.340 -0.005 0.000 0.218 266 L C 2.270 179.103 176.870 -0.062 0.000 1.075 266 L CA 1.707 56.513 54.840 -0.057 0.000 0.767 266 L CB -0.821 41.195 42.059 -0.072 0.000 0.890 266 L HN 0.194 nan 8.230 nan 0.000 0.434 267 L N -0.816 120.378 121.223 -0.048 0.000 2.046 267 L HA -0.245 4.093 4.340 -0.005 0.000 0.208 267 L C 2.840 179.762 176.870 0.086 0.000 1.077 267 L CA 1.762 56.597 54.840 -0.008 0.000 0.747 267 L CB -0.393 41.666 42.059 -0.001 0.000 0.896 267 L HN 0.357 nan 8.230 nan 0.000 0.432 268 R N -0.366 120.157 120.500 0.039 0.000 2.081 268 R HA -0.192 4.145 4.340 -0.005 0.000 0.235 268 R C 1.823 178.150 176.300 0.045 0.000 1.131 268 R CA 1.968 58.095 56.100 0.044 0.000 0.960 268 R CB -0.277 30.021 30.300 -0.004 0.000 0.856 268 R HN 0.435 nan 8.270 nan 0.000 0.436 269 D N -0.418 119.984 120.400 0.002 0.000 2.097 269 D HA -0.118 4.520 4.640 -0.005 0.000 0.195 269 D C 1.763 178.043 176.300 -0.033 0.000 0.989 269 D CA 1.786 55.776 54.000 -0.015 0.000 0.827 269 D CB -0.443 40.336 40.800 -0.036 0.000 0.966 269 D HN 0.242 nan 8.370 nan 0.000 0.456 270 T N 0.314 114.818 114.554 -0.082 0.000 2.708 270 T HA -0.131 4.216 4.350 -0.005 0.000 0.266 270 T C 1.815 176.385 174.700 -0.217 0.000 1.037 270 T CA 0.786 62.769 62.100 -0.196 0.000 1.146 270 T CB -0.472 68.198 68.868 -0.331 0.000 0.865 270 T HN 0.083 nan 8.240 nan 0.000 0.435 271 F N 1.506 121.388 119.950 -0.113 0.000 2.293 271 F HA -0.055 4.469 4.527 -0.005 0.000 0.300 271 F C 2.746 178.578 175.800 0.052 0.000 1.086 271 F CA 0.809 58.765 58.000 -0.073 0.000 1.375 271 F CB -0.851 38.034 39.000 -0.192 0.000 1.045 271 F HN 0.110 nan 8.300 nan 0.000 0.516 272 T N -1.598 113.055 114.554 0.165 0.000 2.812 272 T HA -0.191 4.156 4.350 -0.005 0.000 0.264 272 T C 2.300 177.044 174.700 0.073 0.000 1.042 272 T CA 1.506 63.674 62.100 0.114 0.000 1.140 272 T CB -0.472 68.432 68.868 0.059 0.000 0.870 272 T HN 0.256 nan 8.240 nan 0.000 0.445 273 S N 0.913 116.628 115.700 0.025 0.000 2.383 273 S HA -0.031 4.436 4.470 -0.005 0.000 0.229 273 S C 1.978 176.588 174.600 0.017 0.000 1.030 273 S CA 0.882 59.081 58.200 -0.001 0.000 1.002 273 S CB -0.519 62.653 63.200 -0.045 0.000 0.829 273 S HN 0.446 nan 8.310 nan 0.000 0.467 274 L N 0.149 121.388 121.223 0.025 0.000 2.275 274 L HA 0.122 4.459 4.340 -0.005 0.000 0.215 274 L C 1.850 178.758 176.870 0.063 0.000 1.119 274 L CA 0.822 55.689 54.840 0.046 0.000 0.790 274 L CB -0.493 41.620 42.059 0.090 0.000 0.919 274 L HN 0.658 nan 8.230 nan 0.000 0.443 275 G N -2.097 106.754 108.800 0.085 0.000 2.148 275 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.157 275 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.157 275 G C -0.242 174.560 174.900 -0.163 0.000 1.012 275 G CA -0.733 44.375 45.100 0.013 0.000 0.677 275 G HN 0.139 nan 8.290 nan 0.000 0.506 276 Y N 0.497 120.810 120.300 0.022 0.000 2.335 276 Y HA 0.568 5.116 4.550 -0.004 0.000 0.323 276 Y C 0.782 176.667 175.900 -0.024 0.000 1.224 276 Y CA -0.513 57.581 58.100 -0.012 0.000 1.241 276 Y CB 1.147 39.630 38.460 0.038 0.000 1.235 276 Y HN 0.163 nan 8.280 nan 0.000 0.492 277 E N 2.043 122.291 120.200 0.080 0.000 2.046 277 E HA 0.369 4.716 4.350 -0.005 0.000 0.279 277 E C -1.530 175.125 176.600 0.092 0.000 0.989 277 E CA -0.428 56.002 56.400 0.052 0.000 0.798 277 E CB 0.618 30.318 29.700 -0.001 0.000 1.086 277 E HN 0.414 nan 8.360 nan 0.000 0.399 278 V N 5.184 125.135 119.914 0.062 0.000 2.498 278 V HA 0.139 4.256 4.120 -0.005 0.000 0.279 278 V C 0.082 176.174 176.094 -0.004 0.000 1.048 278 V CA -0.135 62.172 62.300 0.012 0.000 0.967 278 V CB 1.301 33.120 31.823 -0.007 0.000 0.988 278 V HN 0.727 nan 8.190 nan 0.000 0.473 279 Q N 4.232 124.014 119.800 -0.030 0.000 2.310 279 Q HA 0.441 4.778 4.340 -0.005 0.000 0.270 279 Q C -0.817 175.018 176.000 -0.275 0.000 1.025 279 Q CA -0.591 55.152 55.803 -0.099 0.000 0.772 279 Q CB 2.921 31.738 28.738 0.133 0.000 1.253 279 Q HN 0.636 nan 8.270 nan 0.000 0.450 280 K N 2.797 122.944 120.400 -0.421 0.000 2.221 280 K HA 0.584 4.901 4.320 -0.005 0.000 0.258 280 K C -1.499 174.713 176.600 -0.647 0.000 0.944 280 K CA -0.429 55.629 56.287 -0.381 0.000 0.823 280 K CB 0.878 33.253 32.500 -0.208 0.000 1.113 280 K HN 0.352 nan 8.250 nan 0.000 0.431 281 F N 4.493 124.404 119.950 -0.064 0.000 2.536 281 F HA 0.407 4.931 4.527 -0.005 0.000 0.322 281 F C -0.395 175.326 175.800 -0.133 0.000 1.144 281 F CA -0.715 57.243 58.000 -0.071 0.000 0.924 281 F CB 1.319 40.298 39.000 -0.035 0.000 1.181 281 F HN 0.198 nan 8.300 nan 0.000 0.438 282 L N 2.487 123.631 121.223 -0.132 0.000 2.334 282 L HA 0.443 4.780 4.340 -0.005 0.000 0.270 282 L C -0.227 176.237 176.870 -0.676 0.000 1.018 282 L CA -1.263 53.350 54.840 -0.379 0.000 0.811 282 L CB 0.954 42.714 42.059 -0.500 0.000 1.271 282 L HN 0.839 nan 8.230 nan 0.000 0.443 283 H N -0.337 118.795 119.070 0.103 0.000 2.415 283 H HA -0.195 4.358 4.556 -0.005 0.000 0.323 283 H C -1.244 174.143 175.328 0.099 0.000 1.035 283 H CA 0.134 56.237 56.048 0.092 0.000 1.098 283 H CB -2.162 27.644 29.762 0.074 0.000 1.575 283 H HN 0.286 nan 8.280 nan 0.000 0.387 284 L N 0.693 122.002 121.223 0.143 0.000 2.399 284 L HA 0.371 4.708 4.340 -0.005 0.000 0.266 284 L C 1.027 177.978 176.870 0.134 0.000 1.114 284 L CA -0.247 54.672 54.840 0.132 0.000 0.804 284 L CB 1.242 43.347 42.059 0.078 0.000 1.146 284 L HN 0.687 nan 8.230 nan 0.000 0.451 285 S N 1.509 117.286 115.700 0.129 0.000 2.681 285 S HA 0.291 4.758 4.470 -0.005 0.000 0.270 285 S C 1.016 175.689 174.600 0.122 0.000 1.209 285 S CA -0.718 57.559 58.200 0.129 0.000 0.988 285 S CB 1.136 64.419 63.200 0.139 0.000 1.006 285 S HN 0.658 nan 8.310 nan 0.000 0.558 286 M N 0.217 119.893 119.600 0.128 0.000 2.106 286 M HA -0.168 4.310 4.480 -0.005 0.000 0.259 286 M C 2.250 178.623 176.300 0.122 0.000 1.068 286 M CA 2.298 57.672 55.300 0.122 0.000 1.100 286 M CB -0.826 31.846 32.600 0.119 0.000 1.351 286 M HN 1.012 nan 8.290 nan 0.000 0.404 287 H N -0.094 119.008 119.070 0.053 0.000 2.352 287 H HA -0.095 4.458 4.556 -0.005 0.000 0.299 287 H C 1.925 177.282 175.328 0.048 0.000 1.097 287 H CA 2.242 58.318 56.048 0.047 0.000 1.311 287 H CB -0.613 29.171 29.762 0.037 0.000 1.377 287 H HN 0.333 nan 8.280 nan 0.000 0.504 288 G N 0.484 109.261 108.800 -0.038 0.000 2.418 288 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.217 288 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.217 288 G C 1.836 176.676 174.900 -0.101 0.000 1.158 288 G CA 1.092 46.134 45.100 -0.097 0.000 0.771 288 G HN 0.487 nan 8.290 nan 0.000 0.545 289 I N 0.860 121.419 120.570 -0.020 0.000 2.142 289 I HA -0.170 3.997 4.170 -0.005 0.000 0.240 289 I C 3.041 179.169 176.117 0.018 0.000 1.078 289 I CA 1.207 62.514 61.300 0.012 0.000 1.343 289 I CB -0.364 37.677 38.000 0.069 0.000 1.046 289 I HN 0.094 nan 8.210 nan 0.000 0.405 290 S N 0.021 115.733 115.700 0.020 0.000 2.374 290 S HA -0.314 4.154 4.470 -0.005 0.000 0.227 290 S C 1.961 176.559 174.600 -0.004 0.000 1.037 290 S CA 1.694 59.923 58.200 0.049 0.000 1.024 290 S CB -0.391 62.850 63.200 0.068 0.000 0.861 290 S HN 0.482 nan 8.310 nan 0.000 0.456 291 Q N -0.047 119.676 119.800 -0.128 0.000 2.123 291 Q HA -0.040 4.297 4.340 -0.005 0.000 0.199 291 Q C 2.093 178.052 176.000 -0.067 0.000 0.966 291 Q CA 1.052 56.768 55.803 -0.145 0.000 0.845 291 Q CB -0.119 28.427 28.738 -0.319 0.000 0.907 291 Q HN 0.475 nan 8.270 nan 0.000 0.439 292 I N 0.115 120.636 120.570 -0.082 0.000 2.406 292 I HA -0.178 3.989 4.170 -0.005 0.000 0.249 292 I C 1.789 178.014 176.117 0.181 0.000 1.122 292 I CA 0.876 62.144 61.300 -0.054 0.000 1.431 292 I CB 0.008 37.786 38.000 -0.370 0.000 1.087 292 I HN 0.242 nan 8.210 nan 0.000 0.424 293 L N -0.148 121.175 121.223 0.167 0.000 1.994 293 L HA -0.113 4.224 4.340 -0.005 0.000 0.208 293 L C 2.590 179.601 176.870 0.234 0.000 1.071 293 L CA 1.559 56.602 54.840 0.338 0.000 0.745 293 L CB -1.570 40.712 42.059 0.372 0.000 0.892 293 L HN 0.360 nan 8.230 nan 0.000 0.431 294 G N -0.863 107.998 108.800 0.101 0.000 2.476 294 G HA2 -0.366 3.591 3.960 -0.005 0.000 0.218 294 G HA3 -0.366 3.591 3.960 -0.005 0.000 0.218 294 G C 1.483 176.379 174.900 -0.007 0.000 1.164 294 G CA 0.984 46.085 45.100 0.001 0.000 0.768 294 G HN 0.417 nan 8.290 nan 0.000 0.560 295 Q N -0.687 119.138 119.800 0.042 0.000 2.002 295 Q HA -0.138 4.199 4.340 -0.005 0.000 0.204 295 Q C 2.361 178.344 176.000 -0.028 0.000 0.988 295 Q CA 1.475 57.274 55.803 -0.007 0.000 0.843 295 Q CB -0.315 28.416 28.738 -0.012 0.000 0.908 295 Q HN 0.447 nan 8.270 nan 0.000 0.420 296 F N 0.510 120.479 119.950 0.033 0.000 2.202 296 F HA -0.148 4.376 4.527 -0.005 0.000 0.301 296 F C 2.374 178.211 175.800 0.061 0.000 1.082 296 F CA 1.154 59.218 58.000 0.106 0.000 1.313 296 F CB -0.463 38.708 39.000 0.286 0.000 1.024 296 F HN 0.231 nan 8.300 nan 0.000 0.495 297 A N -1.854 120.955 122.820 -0.019 0.000 2.067 297 A HA -0.165 4.152 4.320 -0.005 0.000 0.219 297 A C 1.868 179.388 177.584 -0.106 0.000 1.158 297 A CA 1.516 53.303 52.037 -0.416 0.000 0.661 297 A CB -1.170 17.255 19.000 -0.958 0.000 0.801 297 A HN 0.460 nan 8.150 nan 0.000 0.452 298 C N -1.118 118.147 119.300 -0.058 0.000 2.884 298 C HA 0.399 4.856 4.460 -0.005 0.000 0.287 298 C C 0.924 175.878 174.990 -0.060 0.000 1.310 298 C CA -0.579 58.438 59.018 -0.002 0.000 1.725 298 C CB -1.928 25.796 27.740 -0.027 0.000 2.060 298 C HN 0.633 nan 8.230 nan 0.000 0.618 299 M N 2.679 122.165 119.600 -0.190 0.000 2.427 299 M HA 0.099 4.576 4.480 -0.005 0.000 0.345 299 M C -1.463 174.544 176.300 -0.487 0.000 1.653 299 M CA -0.689 54.366 55.300 -0.408 0.000 1.138 299 M CB 0.758 32.964 32.600 -0.656 0.000 1.995 299 M HN -0.003 nan 8.290 nan 0.000 0.459 300 P HA -0.179 nan 4.420 nan 0.000 0.220 300 P C 0.303 177.164 177.300 -0.732 0.000 1.144 300 P CA 1.220 63.844 63.100 -0.793 0.000 0.800 300 P CB 0.178 31.574 31.700 -0.506 0.000 0.772 301 E N -1.874 117.979 120.200 -0.579 0.000 2.204 301 E HA -0.205 4.142 4.350 -0.005 0.000 0.195 301 E C 1.813 177.919 176.600 -0.824 0.000 0.990 301 E CA 0.853 56.871 56.400 -0.637 0.000 0.821 301 E CB -0.690 28.729 29.700 -0.470 0.000 0.750 301 E HN 0.420 nan 8.360 nan 0.000 0.477 302 H N -0.004 118.801 119.070 -0.441 0.000 2.460 302 H HA -0.108 4.445 4.556 -0.005 0.000 0.297 302 H C 1.995 177.211 175.328 -0.187 0.000 1.103 302 H CA 1.412 57.331 56.048 -0.214 0.000 1.292 302 H CB -0.114 29.656 29.762 0.014 0.000 1.376 302 H HN 0.138 nan 8.280 nan 0.000 0.531 303 R N 0.788 121.210 120.500 -0.129 0.000 2.127 303 R HA -0.119 4.219 4.340 -0.005 0.000 0.238 303 R C 0.806 177.065 176.300 -0.067 0.000 1.134 303 R CA 1.620 57.717 56.100 -0.005 0.000 0.975 303 R CB 0.187 30.446 30.300 -0.068 0.000 0.865 303 R HN 0.260 nan 8.270 nan 0.000 0.447 304 D N -0.925 119.323 120.400 -0.253 0.000 2.350 304 D HA -0.015 4.622 4.640 -0.005 0.000 0.213 304 D C -0.362 175.975 176.300 0.061 0.000 1.031 304 D CA 0.461 54.373 54.000 -0.147 0.000 0.861 304 D CB 0.236 40.914 40.800 -0.202 0.000 0.926 304 D HN 0.106 nan 8.370 nan 0.000 0.520 305 Y N 0.793 121.152 120.300 0.099 0.000 2.453 305 Y HA 0.244 4.791 4.550 -0.005 0.000 0.326 305 Y C 1.335 177.289 175.900 0.089 0.000 1.186 305 Y CA -1.495 56.667 58.100 0.103 0.000 1.200 305 Y CB 0.785 39.346 38.460 0.167 0.000 1.247 305 Y HN -0.280 nan 8.280 nan 0.000 0.482 306 D N -0.196 120.343 120.400 0.231 0.000 2.360 306 D HA 0.084 4.721 4.640 -0.005 0.000 0.210 306 D C -0.029 176.323 176.300 0.087 0.000 1.047 306 D CA 0.567 54.643 54.000 0.127 0.000 0.854 306 D CB 0.440 41.284 40.800 0.074 0.000 0.936 306 D HN 0.471 nan 8.370 nan 0.000 0.514 307 S N -0.886 114.893 115.700 0.132 0.000 2.636 307 S HA 0.596 5.063 4.470 -0.005 0.000 0.266 307 S C -1.518 173.226 174.600 0.240 0.000 1.147 307 S CA -1.049 57.212 58.200 0.101 0.000 0.815 307 S CB 2.027 65.264 63.200 0.063 0.000 1.119 307 S HN -0.052 nan 8.310 nan 0.000 0.470 308 F N 0.561 120.473 119.950 -0.064 0.000 2.596 308 F HA 0.769 5.293 4.527 -0.005 0.000 0.311 308 F C -1.865 173.742 175.800 -0.322 0.000 1.116 308 F CA -0.578 57.350 58.000 -0.119 0.000 0.957 308 F CB 1.791 40.653 39.000 -0.230 0.000 1.250 308 F HN 0.662 nan 8.300 nan 0.000 0.444 309 V N 4.721 123.876 119.914 -1.265 0.000 2.735 309 V HA 0.586 4.703 4.120 -0.005 0.000 0.310 309 V C -1.133 174.034 176.094 -1.545 0.000 1.061 309 V CA -0.867 60.678 62.300 -1.257 0.000 0.913 309 V CB 1.788 33.009 31.823 -1.004 0.000 1.005 309 V HN 1.024 nan 8.190 nan 0.000 0.428 310 C N 5.096 123.654 119.300 -1.237 0.000 2.535 310 C HA 0.842 5.299 4.460 -0.005 0.000 0.319 310 C C -0.812 173.970 174.990 -0.347 0.000 1.171 310 C CA -0.187 58.361 59.018 -0.783 0.000 1.394 310 C CB 0.885 28.225 27.740 -0.667 0.000 1.990 310 C HN 0.718 nan 8.230 nan 0.000 0.466 311 V N 6.972 126.763 119.914 -0.205 0.000 2.448 311 V HA 0.556 4.673 4.120 -0.005 0.000 0.295 311 V C -0.350 175.771 176.094 0.045 0.000 1.025 311 V CA -0.422 61.869 62.300 -0.015 0.000 0.859 311 V CB 1.628 33.390 31.823 -0.102 0.000 0.988 311 V HN 0.829 nan 8.190 nan 0.000 0.431 312 L N 5.453 126.760 121.223 0.140 0.000 2.376 312 L HA 0.696 5.033 4.340 -0.005 0.000 0.275 312 L C -1.233 175.732 176.870 0.159 0.000 0.987 312 L CA -0.554 54.373 54.840 0.146 0.000 0.828 312 L CB 2.115 44.280 42.059 0.177 0.000 1.249 312 L HN 0.433 nan 8.230 nan 0.000 0.409 313 V N 2.898 122.901 119.914 0.148 0.000 2.483 313 V HA 0.731 4.849 4.120 -0.005 0.000 0.297 313 V C -0.341 175.865 176.094 0.186 0.000 1.027 313 V CA -0.382 62.029 62.300 0.185 0.000 0.855 313 V CB 1.599 33.546 31.823 0.206 0.000 0.995 313 V HN 0.775 nan 8.190 nan 0.000 0.424 314 S N 4.579 120.399 115.700 0.200 0.000 2.578 314 S HA 0.562 5.029 4.470 -0.005 0.000 0.272 314 S C -0.937 173.768 174.600 0.175 0.000 1.145 314 S CA -0.904 57.402 58.200 0.176 0.000 0.835 314 S CB 1.681 64.947 63.200 0.110 0.000 1.104 314 S HN 0.694 nan 8.310 nan 0.000 0.458 315 R N 0.746 121.337 120.500 0.152 0.000 2.641 315 R HA 0.609 4.946 4.340 -0.005 0.000 0.269 315 R C 0.683 176.858 176.300 -0.209 0.000 1.074 315 R CA 0.601 56.760 56.100 0.098 0.000 1.133 315 R CB 0.770 31.173 30.300 0.171 0.000 1.029 315 R HN 0.843 nan 8.270 nan 0.000 0.488 316 G N -0.350 108.147 108.800 -0.504 0.000 2.490 316 G HA2 0.456 4.413 3.960 -0.005 0.000 0.308 316 G HA3 0.456 4.413 3.960 -0.005 0.000 0.308 316 G C -1.211 173.139 174.900 -0.917 0.000 1.286 316 G CA -0.345 44.042 45.100 -1.188 0.000 0.825 316 G HN 0.707 nan 8.290 nan 0.000 0.479 317 G N -1.124 107.291 108.800 -0.642 0.000 2.753 317 G HA2 0.478 4.435 3.960 -0.005 0.000 0.285 317 G HA3 0.478 4.435 3.960 -0.005 0.000 0.285 317 G C 1.195 175.988 174.900 -0.178 0.000 1.344 317 G CA 0.955 45.941 45.100 -0.190 0.000 1.050 317 G HN 0.922 nan 8.290 nan 0.000 0.532 318 S N -0.070 115.551 115.700 -0.133 0.000 2.389 318 S HA -0.189 4.278 4.470 -0.005 0.000 0.231 318 S C 1.448 175.897 174.600 -0.250 0.000 1.052 318 S CA 2.332 60.419 58.200 -0.189 0.000 1.053 318 S CB -0.177 62.922 63.200 -0.168 0.000 0.886 318 S HN 0.689 nan 8.310 nan 0.000 0.456 319 Q N -0.163 119.513 119.800 -0.206 0.000 2.248 319 Q HA 0.493 4.830 4.340 -0.005 0.000 0.324 319 Q C -0.529 175.371 176.000 -0.167 0.000 0.867 319 Q CA -0.392 55.271 55.803 -0.235 0.000 1.101 319 Q CB 0.168 28.763 28.738 -0.238 0.000 1.328 319 Q HN 0.289 nan 8.270 nan 0.000 0.408 320 S N -1.159 114.449 115.700 -0.153 0.000 2.615 320 S HA 0.859 5.326 4.470 -0.005 0.000 0.269 320 S C -0.765 173.739 174.600 -0.160 0.000 1.161 320 S CA -0.296 57.840 58.200 -0.107 0.000 0.817 320 S CB 1.330 64.517 63.200 -0.020 0.000 1.131 320 S HN 0.745 nan 8.310 nan 0.000 0.467 321 V N -0.187 119.677 119.914 -0.084 0.000 2.735 321 V HA 0.658 4.775 4.120 -0.005 0.000 0.310 321 V C -0.446 175.689 176.094 0.068 0.000 1.061 321 V CA -0.839 61.397 62.300 -0.106 0.000 0.913 321 V CB 0.974 32.791 31.823 -0.010 0.000 1.005 321 V HN 0.959 nan 8.190 nan 0.000 0.428 322 Y N 2.938 123.265 120.300 0.046 0.000 2.510 322 Y HA 0.560 5.107 4.550 -0.005 0.000 0.273 322 Y C 1.826 177.756 175.900 0.050 0.000 1.119 322 Y CA -0.038 58.085 58.100 0.038 0.000 1.286 322 Y CB -0.685 37.791 38.460 0.028 0.000 1.061 322 Y HN 1.286 nan 8.280 nan 0.000 0.542 323 G N 0.727 109.647 108.800 0.201 0.000 2.569 323 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.259 323 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.259 323 G C 0.941 175.942 174.900 0.168 0.000 1.263 323 G CA 0.995 46.190 45.100 0.159 0.000 0.928 323 G HN 0.605 nan 8.290 nan 0.000 0.572 324 V N -1.879 118.120 119.914 0.142 0.000 3.541 324 V HA 0.253 4.370 4.120 -0.005 0.000 0.267 324 V C 0.793 176.941 176.094 0.091 0.000 1.213 324 V CA 1.426 63.799 62.300 0.122 0.000 1.149 324 V CB -0.483 31.413 31.823 0.121 0.000 0.822 324 V HN 0.557 nan 8.190 nan 0.000 0.462 325 D N 2.122 122.574 120.400 0.087 0.000 2.449 325 D HA 0.111 4.749 4.640 -0.005 0.000 0.236 325 D C 0.151 176.433 176.300 -0.030 0.000 1.149 325 D CA 0.514 54.532 54.000 0.029 0.000 0.878 325 D CB 0.591 41.406 40.800 0.024 0.000 1.198 325 D HN 0.339 nan 8.370 nan 0.000 0.446 326 Q N 1.390 121.141 119.800 -0.081 0.000 2.503 326 Q HA 0.265 4.603 4.340 -0.005 0.000 0.227 326 Q C 0.013 175.853 176.000 -0.266 0.000 1.109 326 Q CA -0.059 55.648 55.803 -0.160 0.000 0.922 326 Q CB 0.920 29.591 28.738 -0.113 0.000 1.249 326 Q HN 0.389 nan 8.270 nan 0.000 0.530 327 T N -0.013 114.271 114.554 -0.450 0.000 2.792 327 T HA 0.361 4.708 4.350 -0.005 0.000 0.303 327 T C -0.315 173.845 174.700 -0.900 0.000 1.310 327 T CA -0.358 61.433 62.100 -0.515 0.000 1.007 327 T CB 1.061 69.751 68.868 -0.297 0.000 1.335 327 T HN 0.505 nan 8.240 nan 0.000 0.504 328 H N 0.811 119.617 119.070 -0.441 0.000 2.755 328 H HA 0.351 4.905 4.556 -0.004 0.000 0.273 328 H C 0.444 175.661 175.328 -0.185 0.000 1.055 328 H CA 0.292 56.100 56.048 -0.401 0.000 1.191 328 H CB 0.477 30.139 29.762 -0.166 0.000 1.536 328 H HN 0.512 nan 8.280 nan 0.000 0.529 329 S N 0.267 115.931 115.700 -0.059 0.000 2.532 329 S HA 0.583 5.050 4.470 -0.005 0.000 0.256 329 S C 0.651 175.302 174.600 0.085 0.000 1.298 329 S CA -0.621 57.610 58.200 0.052 0.000 1.166 329 S CB 1.544 64.756 63.200 0.021 0.000 1.022 329 S HN 0.267 nan 8.310 nan 0.000 0.480 330 G N 1.482 110.437 108.800 0.258 0.000 2.510 330 G HA2 0.517 4.474 3.960 -0.005 0.000 0.280 330 G HA3 0.517 4.474 3.960 -0.005 0.000 0.280 330 G C -0.453 174.516 174.900 0.114 0.000 1.386 330 G CA -0.983 44.288 45.100 0.285 0.000 1.047 330 G HN 0.752 nan 8.290 nan 0.000 0.527 331 L N 2.495 123.772 121.223 0.090 0.000 2.342 331 L HA 0.363 4.700 4.340 -0.005 0.000 0.285 331 L C -1.795 175.057 176.870 -0.030 0.000 1.095 331 L CA -2.149 52.707 54.840 0.027 0.000 0.843 331 L CB 0.396 42.495 42.059 0.066 0.000 1.201 331 L HN 0.175 nan 8.230 nan 0.000 0.445 332 P HA -0.025 nan 4.420 nan 0.000 0.266 332 P C 0.936 178.084 177.300 -0.254 0.000 1.195 332 P CA 0.005 62.979 63.100 -0.209 0.000 0.768 332 P CB 0.882 32.358 31.700 -0.373 0.000 0.838 333 L N 2.285 123.371 121.223 -0.229 0.000 2.131 333 L HA -0.198 4.139 4.340 -0.005 0.000 0.210 333 L C 2.718 179.360 176.870 -0.379 0.000 1.092 333 L CA 1.356 56.026 54.840 -0.283 0.000 0.759 333 L CB -1.224 40.619 42.059 -0.359 0.000 0.903 333 L HN 0.613 nan 8.230 nan 0.000 0.435 334 H N -1.712 117.181 119.070 -0.294 0.000 2.489 334 H HA -0.223 4.330 4.556 -0.005 0.000 0.293 334 H C 1.982 177.253 175.328 -0.095 0.000 1.066 334 H CA 1.666 57.552 56.048 -0.271 0.000 1.305 334 H CB -0.527 29.116 29.762 -0.197 0.000 1.386 334 H HN 0.418 nan 8.280 nan 0.000 0.551 335 H N 1.217 120.004 119.070 -0.472 0.000 2.395 335 H HA 0.057 4.610 4.556 -0.005 0.000 0.299 335 H C 2.372 177.680 175.328 -0.034 0.000 1.070 335 H CA 1.330 57.252 56.048 -0.210 0.000 1.356 335 H CB -0.177 29.450 29.762 -0.226 0.000 1.401 335 H HN 0.306 nan 8.280 nan 0.000 0.524 336 I N -0.106 120.441 120.570 -0.039 0.000 2.226 336 I HA -0.284 3.883 4.170 -0.005 0.000 0.245 336 I C 2.717 178.933 176.117 0.166 0.000 1.100 336 I CA 1.427 62.779 61.300 0.086 0.000 1.374 336 I CB -0.366 37.691 38.000 0.094 0.000 1.057 336 I HN 0.254 nan 8.210 nan 0.000 0.413 337 R N 1.378 121.909 120.500 0.051 0.000 2.083 337 R HA -0.230 4.107 4.340 -0.005 0.000 0.237 337 R C 2.515 178.890 176.300 0.126 0.000 1.137 337 R CA 1.774 57.898 56.100 0.039 0.000 0.951 337 R CB -0.299 29.869 30.300 -0.222 0.000 0.851 337 R HN 0.190 nan 8.270 nan 0.000 0.434 338 R N 0.131 120.647 120.500 0.027 0.000 2.117 338 R HA -0.157 4.181 4.340 -0.005 0.000 0.243 338 R C 2.234 178.549 176.300 0.025 0.000 1.143 338 R CA 2.211 58.325 56.100 0.022 0.000 0.968 338 R CB -0.172 30.097 30.300 -0.052 0.000 0.863 338 R HN 0.332 nan 8.270 nan 0.000 0.444 339 M N -1.166 118.425 119.600 -0.015 0.000 2.374 339 M HA -0.093 4.384 4.480 -0.005 0.000 0.264 339 M C 0.821 177.034 176.300 -0.144 0.000 1.067 339 M CA 1.358 56.603 55.300 -0.092 0.000 1.103 339 M CB 0.195 32.726 32.600 -0.115 0.000 1.402 339 M HN 0.112 nan 8.290 nan 0.000 0.444 340 F N -0.883 119.217 119.950 0.251 0.000 2.678 340 F HA 0.306 4.830 4.527 -0.005 0.000 0.305 340 F C 0.843 176.870 175.800 0.378 0.000 1.090 340 F CA -0.395 57.804 58.000 0.331 0.000 1.272 340 F CB 0.063 39.386 39.000 0.538 0.000 1.060 340 F HN -0.048 nan 8.300 nan 0.000 0.576 341 M N -0.072 119.837 119.600 0.516 0.000 2.252 341 M HA 0.047 4.524 4.480 -0.005 0.000 0.321 341 M C 1.975 178.407 176.300 0.220 0.000 1.070 341 M CA 0.715 56.283 55.300 0.445 0.000 1.143 341 M CB 0.245 33.039 32.600 0.323 0.000 1.498 341 M HN 0.323 nan 8.290 nan 0.000 0.445 342 G N 1.285 110.198 108.800 0.188 0.000 2.547 342 G HA2 -0.323 3.635 3.960 -0.005 0.000 0.221 342 G HA3 -0.323 3.635 3.960 -0.005 0.000 0.221 342 G C 0.885 175.806 174.900 0.035 0.000 1.140 342 G CA 1.639 46.792 45.100 0.089 0.000 0.760 342 G HN 0.925 nan 8.290 nan 0.000 0.583 343 D N 0.635 121.058 120.400 0.039 0.000 2.085 343 D HA -0.027 4.610 4.640 -0.005 0.000 0.199 343 D C 2.558 178.849 176.300 -0.015 0.000 0.981 343 D CA 1.459 55.460 54.000 0.001 0.000 0.834 343 D CB -1.013 39.790 40.800 0.004 0.000 0.992 343 D HN 0.271 nan 8.370 nan 0.000 0.457 344 S N -0.552 115.151 115.700 0.005 0.000 2.351 344 S HA -0.156 4.311 4.470 -0.005 0.000 0.220 344 S C 1.338 175.906 174.600 -0.052 0.000 1.035 344 S CA 1.196 59.383 58.200 -0.022 0.000 1.031 344 S CB -0.513 62.677 63.200 -0.017 0.000 0.928 344 S HN 0.549 nan 8.310 nan 0.000 0.433 345 C N 4.834 124.111 119.300 -0.037 0.000 2.125 345 C HA 0.426 4.884 4.460 -0.005 0.000 0.355 345 C C -1.102 173.860 174.990 -0.046 0.000 1.047 345 C CA -2.196 56.791 59.018 -0.051 0.000 1.501 345 C CB 0.099 27.794 27.740 -0.075 0.000 1.783 345 C HN 0.377 nan 8.230 nan 0.000 0.455 346 P HA -0.103 nan 4.420 nan 0.000 0.220 346 P C 0.792 177.970 177.300 -0.203 0.000 1.152 346 P CA 1.360 64.332 63.100 -0.212 0.000 0.812 346 P CB -0.028 31.464 31.700 -0.347 0.000 0.792 347 Y N -0.098 120.210 120.300 0.013 0.000 2.651 347 Y HA 0.008 4.555 4.550 -0.005 0.000 0.296 347 Y C 2.217 178.135 175.900 0.030 0.000 1.150 347 Y CA 0.789 58.907 58.100 0.030 0.000 1.348 347 Y CB -0.843 37.651 38.460 0.056 0.000 0.983 347 Y HN -0.086 nan 8.280 nan 0.000 0.555 348 L N -0.995 120.285 121.223 0.094 0.000 2.906 348 L HA 0.404 4.741 4.340 -0.005 0.000 0.255 348 L C 0.929 177.800 176.870 0.001 0.000 1.166 348 L CA -0.507 54.346 54.840 0.022 0.000 0.977 348 L CB -0.065 41.955 42.059 -0.065 0.000 1.313 348 L HN -0.020 nan 8.230 nan 0.000 0.549 349 A N 0.213 123.040 122.820 0.012 0.000 2.546 349 A HA 0.382 4.699 4.320 -0.005 0.000 0.243 349 A C 1.502 179.109 177.584 0.039 0.000 1.063 349 A CA 0.854 52.901 52.037 0.016 0.000 0.757 349 A CB -0.213 18.793 19.000 0.010 0.000 0.991 349 A HN 0.622 nan 8.150 nan 0.000 0.503 350 G N 1.649 110.483 108.800 0.056 0.000 2.168 350 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.263 350 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.263 350 G C 0.191 175.169 174.900 0.130 0.000 0.977 350 G CA 1.069 46.236 45.100 0.111 0.000 0.659 350 G HN 0.883 nan 8.290 nan 0.000 0.533 351 K N 1.127 121.541 120.400 0.024 0.000 2.207 351 K HA 0.502 4.819 4.320 -0.005 0.000 0.255 351 K C -2.513 173.942 176.600 -0.241 0.000 0.941 351 K CA -2.197 54.060 56.287 -0.049 0.000 0.825 351 K CB 2.470 34.967 32.500 -0.005 0.000 1.119 351 K HN -0.022 nan 8.250 nan 0.000 0.430 352 P HA 0.020 nan 4.420 nan 0.000 0.266 352 P C -1.291 175.807 177.300 -0.337 0.000 1.215 352 P CA 0.015 62.767 63.100 -0.579 0.000 0.763 352 P CB 0.403 31.600 31.700 -0.838 0.000 0.806 353 K N 4.468 124.664 120.400 -0.340 0.000 2.389 353 K HA 0.434 4.752 4.320 -0.005 0.000 0.261 353 K C 0.101 176.475 176.600 -0.376 0.000 1.014 353 K CA -0.360 55.736 56.287 -0.319 0.000 0.920 353 K CB 0.987 33.282 32.500 -0.343 0.000 1.149 353 K HN 0.455 nan 8.250 nan 0.000 0.444 354 M N 3.572 122.804 119.600 -0.614 0.000 2.180 354 M HA 0.398 4.875 4.480 -0.005 0.000 0.350 354 M C -0.938 174.690 176.300 -1.120 0.000 1.125 354 M CA -0.486 54.422 55.300 -0.654 0.000 1.031 354 M CB 0.707 32.995 32.600 -0.521 0.000 1.623 354 M HN 0.334 nan 8.290 nan 0.000 0.451 355 F N 3.182 122.698 119.950 -0.725 0.000 2.460 355 F HA 0.507 5.032 4.527 -0.004 0.000 0.341 355 F C -0.932 174.613 175.800 -0.425 0.000 1.130 355 F CA -0.490 57.178 58.000 -0.552 0.000 0.962 355 F CB 0.964 39.631 39.000 -0.554 0.000 1.171 355 F HN 0.353 nan 8.300 nan 0.000 0.436 356 F N 4.728 124.785 119.950 0.179 0.000 2.375 356 F HA 0.561 5.085 4.527 -0.005 0.000 0.361 356 F C -0.153 175.829 175.800 0.303 0.000 1.117 356 F CA -0.878 57.306 58.000 0.307 0.000 1.037 356 F CB 0.941 40.050 39.000 0.182 0.000 1.192 356 F HN 0.192 nan 8.300 nan 0.000 0.452 357 I N 3.035 123.896 120.570 0.486 0.000 2.389 357 I HA 0.313 4.480 4.170 -0.005 0.000 0.288 357 I C -0.671 175.587 176.117 0.236 0.000 0.999 357 I CA -0.983 60.507 61.300 0.317 0.000 1.129 357 I CB 1.906 40.045 38.000 0.230 0.000 1.288 357 I HN 0.392 nan 8.210 nan 0.000 0.444 358 Q N 5.847 125.768 119.800 0.202 0.000 2.400 358 Q HA 0.340 4.677 4.340 -0.005 0.000 0.255 358 Q C -1.093 174.827 176.000 -0.133 0.000 1.008 358 Q CA -0.262 55.560 55.803 0.031 0.000 0.841 358 Q CB 0.863 29.692 28.738 0.151 0.000 1.220 358 Q HN 0.540 nan 8.270 nan 0.000 0.474 359 N N 3.111 121.664 118.700 -0.243 0.000 2.430 359 N HA 0.334 5.071 4.740 -0.005 0.000 0.292 359 N C -1.820 173.467 175.510 -0.371 0.000 1.051 359 N CA -0.248 52.670 53.050 -0.219 0.000 0.917 359 N CB 0.610 38.994 38.487 -0.171 0.000 1.164 359 N HN 0.473 nan 8.380 nan 0.000 0.484 360 Y N 1.858 122.137 120.300 -0.035 0.000 2.328 360 Y HA 0.373 4.920 4.550 -0.005 0.000 0.333 360 Y C 0.378 176.248 175.900 -0.051 0.000 0.958 360 Y CA -0.757 57.327 58.100 -0.026 0.000 1.167 360 Y CB 1.128 39.592 38.460 0.005 0.000 1.151 360 Y HN 0.253 nan 8.280 nan 0.000 0.470 361 V N 1.696 121.653 119.914 0.073 0.000 3.166 361 V HA 0.883 5.000 4.120 -0.005 0.000 0.317 361 V C -0.099 176.037 176.094 0.070 0.000 1.136 361 V CA -1.097 61.222 62.300 0.033 0.000 1.035 361 V CB 1.212 33.014 31.823 -0.035 0.000 1.110 361 V HN 0.522 nan 8.190 nan 0.000 0.450 396 H N 4.053 123.170 119.070 0.078 0.000 2.815 396 H HA 0.348 4.901 4.556 -0.005 0.000 0.350 396 H C 1.437 176.834 175.328 0.115 0.000 1.080 396 H CA 0.872 56.973 56.048 0.089 0.000 1.433 396 H CB 1.719 31.540 29.762 0.097 0.000 1.432 396 H HN 0.940 nan 8.280 nan 0.000 0.592 397 R N 2.548 123.086 120.500 0.064 0.000 2.285 397 R HA -0.025 4.313 4.340 -0.005 0.000 0.213 397 R C 0.474 177.032 176.300 0.430 0.000 1.068 397 R CA 1.307 57.521 56.100 0.191 0.000 1.004 397 R CB 0.128 30.470 30.300 0.070 0.000 0.873 397 R HN 0.582 nan 8.270 nan 0.000 0.467 398 E N 0.810 121.438 120.200 0.714 0.000 2.499 398 E HA 0.236 4.583 4.350 -0.005 0.000 0.199 398 E C -0.361 176.564 176.600 0.541 0.000 1.016 398 E CA -0.278 56.486 56.400 0.607 0.000 0.933 398 E CB 1.095 31.048 29.700 0.422 0.000 1.050 398 E HN 0.414 nan 8.360 nan 0.000 0.462 399 A N 1.425 124.493 122.820 0.414 0.000 2.304 399 A HA 0.219 4.536 4.320 -0.005 0.000 0.271 399 A C 0.240 177.952 177.584 0.212 0.000 1.091 399 A CA -0.289 51.919 52.037 0.285 0.000 0.812 399 A CB 0.300 19.433 19.000 0.222 0.000 1.056 399 A HN 0.316 nan 8.150 nan 0.000 0.489 400 D N -1.624 118.910 120.400 0.223 0.000 2.945 400 D HA -0.160 4.477 4.640 -0.005 0.000 0.225 400 D C -0.692 175.584 176.300 -0.040 0.000 1.158 400 D CA 1.232 55.300 54.000 0.113 0.000 0.805 400 D CB -1.740 39.078 40.800 0.030 0.000 1.098 400 D HN 0.348 nan 8.370 nan 0.000 0.426 401 F N -0.053 119.990 119.950 0.156 0.000 2.397 401 F HA 0.580 5.105 4.527 -0.004 0.000 0.331 401 F C 0.301 176.159 175.800 0.096 0.000 1.090 401 F CA -0.773 57.275 58.000 0.080 0.000 1.065 401 F CB 1.144 40.264 39.000 0.200 0.000 1.184 401 F HN -0.117 nan 8.300 nan 0.000 0.499 402 F N 3.020 122.939 119.950 -0.052 0.000 2.612 402 F HA 0.457 4.981 4.527 -0.004 0.000 0.332 402 F C -1.977 173.674 175.800 -0.250 0.000 1.167 402 F CA -1.090 56.861 58.000 -0.082 0.000 0.970 402 F CB 0.710 39.604 39.000 -0.176 0.000 1.234 402 F HN 0.365 nan 8.300 nan 0.000 0.453 403 W N 4.463 125.499 121.300 -0.440 0.000 2.429 403 W HA 0.586 5.244 4.660 -0.004 0.000 0.314 403 W C -0.338 175.907 176.519 -0.456 0.000 1.062 403 W CA -1.071 56.116 57.345 -0.262 0.000 1.211 403 W CB 2.011 31.445 29.460 -0.044 0.000 1.305 403 W HN 0.469 nan 8.180 nan 0.000 0.476 404 S N 4.476 120.207 115.700 0.050 0.000 2.640 404 S HA 0.576 5.043 4.470 -0.005 0.000 0.320 404 S C -1.668 173.150 174.600 0.362 0.000 1.097 404 S CA -0.583 57.738 58.200 0.202 0.000 1.092 404 S CB 0.119 63.670 63.200 0.586 0.000 0.988 404 S HN 0.438 nan 8.310 nan 0.000 0.470 405 L N 6.519 127.946 121.223 0.340 0.000 2.316 405 L HA 0.662 5.000 4.340 -0.005 0.000 0.280 405 L C -0.708 176.186 176.870 0.040 0.000 1.006 405 L CA -0.331 54.630 54.840 0.201 0.000 0.836 405 L CB 0.923 43.072 42.059 0.151 0.000 1.221 405 L HN 0.807 nan 8.230 nan 0.000 0.418 406 C N 4.390 123.571 119.300 -0.198 0.000 2.303 406 C HA 0.872 5.329 4.460 -0.005 0.000 0.326 406 C C 0.325 175.198 174.990 -0.195 0.000 1.285 406 C CA 0.014 58.835 59.018 -0.327 0.000 1.675 406 C CB 0.255 27.408 27.740 -0.977 0.000 2.289 406 C HN 0.939 nan 8.230 nan 0.000 0.512 407 T N 3.443 117.951 114.554 -0.076 0.000 2.807 407 T HA 0.812 5.159 4.350 -0.005 0.000 0.279 407 T C -0.452 174.227 174.700 -0.035 0.000 0.993 407 T CA -0.354 61.690 62.100 -0.093 0.000 0.970 407 T CB 1.551 70.370 68.868 -0.082 0.000 0.950 407 T HN 1.332 nan 8.240 nan 0.000 0.441 408 A N 2.234 124.955 122.820 -0.164 0.000 2.527 408 A HA 0.691 5.009 4.320 -0.005 0.000 0.293 408 A C -0.602 176.980 177.584 -0.002 0.000 1.117 408 A CA -0.918 51.021 52.037 -0.164 0.000 0.723 408 A CB 1.415 20.145 19.000 -0.449 0.000 1.313 408 A HN 0.909 nan 8.150 nan 0.000 0.411 409 D N 1.078 121.502 120.400 0.041 0.000 2.389 409 D HA 0.134 4.771 4.640 -0.005 0.000 0.247 409 D C 1.106 177.505 176.300 0.166 0.000 1.128 409 D CA -0.078 53.977 54.000 0.093 0.000 0.884 409 D CB 0.847 41.684 40.800 0.063 0.000 1.194 409 D HN 0.523 nan 8.370 nan 0.000 0.441 410 M N 1.959 121.648 119.600 0.148 0.000 2.260 410 M HA -0.216 4.261 4.480 -0.005 0.000 0.261 410 M C 2.100 178.421 176.300 0.034 0.000 1.066 410 M CA 1.154 56.520 55.300 0.109 0.000 1.082 410 M CB -0.000 32.655 32.600 0.093 0.000 1.388 410 M HN 0.415 nan 8.290 nan 0.000 0.419 411 S N 0.107 115.834 115.700 0.045 0.000 2.469 411 S HA -0.111 4.356 4.470 -0.005 0.000 0.238 411 S C 1.635 176.244 174.600 0.015 0.000 0.998 411 S CA 0.779 58.994 58.200 0.026 0.000 0.957 411 S CB -0.766 62.453 63.200 0.032 0.000 0.764 411 S HN 0.541 nan 8.310 nan 0.000 0.514 412 L N 0.243 121.480 121.223 0.024 0.000 2.275 412 L HA 0.081 4.418 4.340 -0.005 0.000 0.215 412 L C 2.087 178.926 176.870 -0.052 0.000 1.119 412 L CA 0.856 55.710 54.840 0.023 0.000 0.790 412 L CB -0.382 41.725 42.059 0.081 0.000 0.919 412 L HN 0.377 nan 8.230 nan 0.000 0.443 413 L N -1.174 119.969 121.223 -0.133 0.000 2.375 413 L HA -0.037 4.300 4.340 -0.005 0.000 0.215 413 L C 1.335 178.159 176.870 -0.078 0.000 1.108 413 L CA 0.383 55.116 54.840 -0.178 0.000 0.830 413 L CB -0.101 41.789 42.059 -0.282 0.000 0.959 413 L HN 0.166 nan 8.230 nan 0.000 0.457 414 E N 0.260 120.435 120.200 -0.040 0.000 2.320 414 E HA 0.024 4.371 4.350 -0.005 0.000 0.189 414 E C -0.112 176.486 176.600 -0.003 0.000 1.100 414 E CA -0.153 56.238 56.400 -0.015 0.000 1.009 414 E CB 0.212 29.911 29.700 -0.002 0.000 1.145 414 E HN 0.306 nan 8.360 nan 0.000 0.454 415 Q N -0.645 119.153 119.800 -0.003 0.000 2.226 415 Q HA 0.325 4.662 4.340 -0.005 0.000 0.256 415 Q C 1.114 177.119 176.000 0.008 0.000 0.962 415 Q CA -0.051 55.758 55.803 0.010 0.000 0.887 415 Q CB 1.426 30.178 28.738 0.023 0.000 1.282 415 Q HN 0.211 nan 8.270 nan 0.000 0.449 416 S N 0.287 115.994 115.700 0.012 0.000 2.399 416 S HA -0.124 4.343 4.470 -0.005 0.000 0.231 416 S C 1.071 175.678 174.600 0.012 0.000 1.022 416 S CA 1.910 60.117 58.200 0.011 0.000 0.983 416 S CB -0.517 62.691 63.200 0.013 0.000 0.803 416 S HN 0.783 nan 8.310 nan 0.000 0.480 417 H N -0.264 118.816 119.070 0.018 0.000 2.317 417 H HA 0.816 5.369 4.556 -0.005 0.000 0.231 417 H C 0.475 175.817 175.328 0.023 0.000 1.442 417 H CA -0.039 56.021 56.048 0.020 0.000 1.336 417 H CB -0.772 29.004 29.762 0.024 0.000 1.533 417 H HN 0.746 nan 8.280 nan 0.000 0.522 418 S N 0.664 116.372 115.700 0.013 0.000 2.599 418 S HA 0.482 4.949 4.470 -0.005 0.000 0.303 418 S C 1.035 175.650 174.600 0.025 0.000 1.267 418 S CA 0.482 58.688 58.200 0.009 0.000 1.055 418 S CB -0.561 62.630 63.200 -0.015 0.000 0.790 418 S HN 1.708 nan 8.310 nan 0.000 0.500 419 S N 3.664 119.390 115.700 0.043 0.000 2.489 419 S HA 0.760 5.227 4.470 -0.005 0.000 0.291 419 S C -2.015 172.632 174.600 0.079 0.000 1.151 419 S CA -1.681 56.554 58.200 0.058 0.000 1.082 419 S CB 0.108 63.354 63.200 0.078 0.000 1.019 419 S HN 0.604 nan 8.310 nan 0.000 0.492 420 P HA 0.213 nan 4.420 nan 0.000 0.271 420 P C -0.076 177.294 177.300 0.116 0.000 1.233 420 P CA -0.424 62.721 63.100 0.076 0.000 0.789 420 P CB 0.554 32.270 31.700 0.026 0.000 0.951 421 S N 1.097 116.906 115.700 0.181 0.000 2.515 421 S HA -0.013 4.454 4.470 -0.005 0.000 0.285 421 S C 1.182 175.724 174.600 -0.097 0.000 1.265 421 S CA -0.496 57.827 58.200 0.205 0.000 1.079 421 S CB -0.599 62.778 63.200 0.295 0.000 0.877 421 S HN 0.433 nan 8.310 nan 0.000 0.493 422 L N 7.095 128.059 121.223 -0.432 0.000 2.131 422 L HA 0.015 4.352 4.340 -0.005 0.000 0.210 422 L C 1.827 178.422 176.870 -0.457 0.000 1.092 422 L CA 1.976 56.452 54.840 -0.606 0.000 0.759 422 L CB -0.970 40.422 42.059 -1.112 0.000 0.903 422 L HN 0.953 nan 8.230 nan 0.000 0.435 423 Y N -0.340 119.582 120.300 -0.629 0.000 2.114 423 Y HA -0.232 4.316 4.550 -0.004 0.000 0.284 423 Y C 2.091 177.897 175.900 -0.156 0.000 1.143 423 Y CA 2.043 59.968 58.100 -0.291 0.000 1.135 423 Y CB -0.516 37.872 38.460 -0.119 0.000 0.980 423 Y HN 0.145 nan 8.280 nan 0.000 0.499 424 L N 0.247 121.253 121.223 -0.361 0.000 2.083 424 L HA -0.227 4.110 4.340 -0.005 0.000 0.209 424 L C 2.590 179.273 176.870 -0.312 0.000 1.083 424 L CA 1.514 56.099 54.840 -0.425 0.000 0.752 424 L CB -0.662 41.309 42.059 -0.148 0.000 0.899 424 L HN 0.374 nan 8.230 nan 0.000 0.433 425 Q N -1.045 118.621 119.800 -0.223 0.000 2.119 425 Q HA -0.224 4.113 4.340 -0.005 0.000 0.201 425 Q C 2.482 178.355 176.000 -0.210 0.000 0.972 425 Q CA 1.740 57.430 55.803 -0.188 0.000 0.847 425 Q CB -0.376 28.273 28.738 -0.148 0.000 0.903 425 Q HN 0.598 nan 8.270 nan 0.000 0.433 426 C N 0.679 119.853 119.300 -0.210 0.000 2.440 426 C HA -0.084 4.373 4.460 -0.005 0.000 0.278 426 C C 2.609 177.445 174.990 -0.256 0.000 1.295 426 C CA 0.410 59.321 59.018 -0.179 0.000 1.738 426 C CB -1.030 26.688 27.740 -0.038 0.000 1.987 426 C HN 0.513 nan 8.230 nan 0.000 0.492 427 L N 1.475 122.480 121.223 -0.364 0.000 2.017 427 L HA -0.059 4.278 4.340 -0.005 0.000 0.208 427 L C 2.582 179.202 176.870 -0.416 0.000 1.073 427 L CA 2.673 57.241 54.840 -0.452 0.000 0.745 427 L CB -0.916 40.752 42.059 -0.652 0.000 0.894 427 L HN 0.339 nan 8.230 nan 0.000 0.432 428 S N -0.527 114.949 115.700 -0.374 0.000 2.356 428 S HA -0.241 4.226 4.470 -0.005 0.000 0.223 428 S C 1.849 176.271 174.600 -0.296 0.000 1.032 428 S CA 1.369 59.360 58.200 -0.349 0.000 1.005 428 S CB -0.501 62.545 63.200 -0.256 0.000 0.867 428 S HN 0.613 nan 8.310 nan 0.000 0.449 429 Q N 1.291 120.945 119.800 -0.244 0.000 2.084 429 Q HA -0.145 4.192 4.340 -0.005 0.000 0.202 429 Q C 1.762 177.636 176.000 -0.210 0.000 0.978 429 Q CA 1.302 56.981 55.803 -0.207 0.000 0.844 429 Q CB -0.156 28.467 28.738 -0.191 0.000 0.898 429 Q HN 0.310 nan 8.270 nan 0.000 0.426 430 K N 0.533 120.797 120.400 -0.226 0.000 2.026 430 K HA -0.074 4.243 4.320 -0.005 0.000 0.208 430 K C 2.378 178.850 176.600 -0.213 0.000 1.048 430 K CA 0.815 56.982 56.287 -0.200 0.000 0.929 430 K CB -0.496 31.890 32.500 -0.191 0.000 0.713 430 K HN 0.283 nan 8.250 nan 0.000 0.439 431 L N 0.561 121.613 121.223 -0.285 0.000 2.083 431 L HA -0.156 4.181 4.340 -0.005 0.000 0.209 431 L C 2.686 179.396 176.870 -0.267 0.000 1.083 431 L CA 1.020 55.669 54.840 -0.318 0.000 0.752 431 L CB -0.346 41.407 42.059 -0.510 0.000 0.899 431 L HN 0.091 nan 8.230 nan 0.000 0.433 432 R N 0.339 120.684 120.500 -0.257 0.000 2.081 432 R HA -0.155 4.182 4.340 -0.005 0.000 0.235 432 R C 2.085 178.298 176.300 -0.146 0.000 1.131 432 R CA 1.669 57.651 56.100 -0.197 0.000 0.960 432 R CB -0.202 29.989 30.300 -0.182 0.000 0.856 432 R HN 0.411 nan 8.270 nan 0.000 0.436 433 Q N -0.768 118.947 119.800 -0.141 0.000 2.376 433 Q HA 0.075 4.412 4.340 -0.005 0.000 0.206 433 Q C 0.035 175.976 176.000 -0.097 0.000 0.921 433 Q CA 0.743 56.481 55.803 -0.110 0.000 0.911 433 Q CB 0.740 29.414 28.738 -0.107 0.000 1.032 433 Q HN 0.426 nan 8.270 nan 0.000 0.510 434 E N 0.643 120.777 120.200 -0.110 0.000 3.858 434 E HA 0.068 4.415 4.350 -0.005 0.000 0.208 434 E C 0.540 177.083 176.600 -0.096 0.000 1.041 434 E CA -0.152 56.194 56.400 -0.090 0.000 1.368 434 E CB 0.512 30.162 29.700 -0.084 0.000 1.176 434 E HN 0.212 nan 8.360 nan 0.000 0.448 435 R N 0.790 121.229 120.500 -0.102 0.000 2.249 435 R HA -0.083 4.254 4.340 -0.005 0.000 0.230 435 R C 1.089 177.343 176.300 -0.076 0.000 1.121 435 R CA 1.078 57.114 56.100 -0.106 0.000 0.997 435 R CB -0.170 30.068 30.300 -0.104 0.000 0.867 435 R HN -0.035 nan 8.270 nan 0.000 0.465 436 K N 0.638 121.005 120.400 -0.056 0.000 2.417 436 K HA 0.130 4.447 4.320 -0.005 0.000 0.196 436 K C 0.144 176.722 176.600 -0.036 0.000 1.023 436 K CA -0.021 56.242 56.287 -0.039 0.000 1.122 436 K CB 0.353 32.838 32.500 -0.025 0.000 0.850 436 K HN 0.160 nan 8.250 nan 0.000 0.521 437 R N 1.331 121.804 120.500 -0.045 0.000 2.536 437 R HA 0.234 4.571 4.340 -0.005 0.000 0.279 437 R C -2.614 173.662 176.300 -0.039 0.000 1.001 437 R CA -2.161 53.917 56.100 -0.036 0.000 1.027 437 R CB 0.490 30.768 30.300 -0.037 0.000 1.096 437 R HN -0.164 nan 8.270 nan 0.000 0.502 438 P HA -0.104 nan 4.420 nan 0.000 0.264 438 P C 0.471 177.744 177.300 -0.045 0.000 1.183 438 P CA 0.056 63.137 63.100 -0.031 0.000 0.763 438 P CB 0.495 32.187 31.700 -0.014 0.000 0.807 439 L N 4.787 125.958 121.223 -0.087 0.000 2.042 439 L HA -0.179 4.158 4.340 -0.005 0.000 0.210 439 L C 1.760 178.602 176.870 -0.047 0.000 1.076 439 L CA 2.000 56.768 54.840 -0.121 0.000 0.749 439 L CB -1.269 40.625 42.059 -0.276 0.000 0.893 439 L HN 0.305 nan 8.230 nan 0.000 0.432 440 L N -0.606 120.593 121.223 -0.040 0.000 2.093 440 L HA -0.144 4.194 4.340 -0.005 0.000 0.208 440 L C 1.970 178.914 176.870 0.124 0.000 1.085 440 L CA 1.663 56.561 54.840 0.097 0.000 0.755 440 L CB -0.995 41.109 42.059 0.074 0.000 0.904 440 L HN 0.298 nan 8.230 nan 0.000 0.435 441 D N -0.514 119.924 120.400 0.063 0.000 2.097 441 D HA -0.192 4.445 4.640 -0.005 0.000 0.195 441 D C 2.330 178.670 176.300 0.067 0.000 0.989 441 D CA 1.531 55.566 54.000 0.057 0.000 0.827 441 D CB -0.242 40.572 40.800 0.024 0.000 0.966 441 D HN 0.325 nan 8.370 nan 0.000 0.456 442 L N -0.001 121.249 121.223 0.045 0.000 2.046 442 L HA -0.183 4.155 4.340 -0.005 0.000 0.208 442 L C 2.508 179.422 176.870 0.073 0.000 1.077 442 L CA 1.038 55.891 54.840 0.021 0.000 0.747 442 L CB -0.431 41.605 42.059 -0.037 0.000 0.896 442 L HN 0.209 nan 8.230 nan 0.000 0.432 443 H N 0.122 119.246 119.070 0.090 0.000 2.423 443 H HA -0.081 4.472 4.556 -0.005 0.000 0.297 443 H C 2.221 177.652 175.328 0.171 0.000 1.075 443 H CA 1.182 57.337 56.048 0.177 0.000 1.342 443 H CB 0.326 30.273 29.762 0.308 0.000 1.395 443 H HN 0.135 nan 8.280 nan 0.000 0.530 444 I N 1.059 121.807 120.570 0.297 0.000 2.252 444 I HA -0.190 3.977 4.170 -0.005 0.000 0.245 444 I C 2.158 178.377 176.117 0.171 0.000 1.102 444 I CA 1.041 62.468 61.300 0.213 0.000 1.385 444 I CB -0.935 37.148 38.000 0.137 0.000 1.064 444 I HN 0.298 nan 8.210 nan 0.000 0.414 445 E N 0.633 120.911 120.200 0.130 0.000 2.106 445 E HA -0.207 4.140 4.350 -0.005 0.000 0.192 445 E C 2.330 179.013 176.600 0.138 0.000 0.984 445 E CA 0.735 57.198 56.400 0.105 0.000 0.806 445 E CB -0.152 29.581 29.700 0.055 0.000 0.750 445 E HN 0.400 nan 8.360 nan 0.000 0.458 446 L N 1.400 122.695 121.223 0.119 0.000 2.042 446 L HA -0.230 4.107 4.340 -0.005 0.000 0.210 446 L C 1.697 178.707 176.870 0.233 0.000 1.076 446 L CA 1.371 56.285 54.840 0.123 0.000 0.749 446 L CB -0.139 41.887 42.059 -0.055 0.000 0.893 446 L HN 0.085 nan 8.230 nan 0.000 0.432 447 N N 0.543 119.409 118.700 0.275 0.000 2.166 447 N HA -0.134 4.604 4.740 -0.005 0.000 0.186 447 N C 1.746 177.402 175.510 0.245 0.000 1.019 447 N CA 1.428 54.650 53.050 0.285 0.000 0.856 447 N CB -0.846 37.807 38.487 0.275 0.000 0.993 447 N HN 0.508 nan 8.380 nan 0.000 0.426 448 G N -0.423 108.503 108.800 0.210 0.000 2.418 448 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.217 448 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.217 448 G C 1.490 176.560 174.900 0.284 0.000 1.158 448 G CA 0.579 45.800 45.100 0.202 0.000 0.771 448 G HN 0.332 nan 8.290 nan 0.000 0.545 449 Y N 0.832 121.220 120.300 0.146 0.000 2.200 449 Y HA -0.035 4.512 4.550 -0.004 0.000 0.290 449 Y C 2.763 178.780 175.900 0.195 0.000 1.137 449 Y CA 1.174 59.358 58.100 0.140 0.000 1.163 449 Y CB -0.111 38.391 38.460 0.070 0.000 0.988 449 Y HN 0.055 nan 8.280 nan 0.000 0.518 450 M N -1.252 118.381 119.600 0.055 0.000 2.159 450 M HA -0.249 4.228 4.480 -0.005 0.000 0.263 450 M C 2.083 178.452 176.300 0.115 0.000 1.063 450 M CA 1.506 56.825 55.300 0.031 0.000 1.110 450 M CB -1.717 30.977 32.600 0.157 0.000 1.374 450 M HN 0.451 nan 8.290 nan 0.000 0.411 451 Y N 1.073 121.399 120.300 0.043 0.000 2.181 451 Y HA -0.278 4.269 4.550 -0.005 0.000 0.288 451 Y C 2.191 178.093 175.900 0.002 0.000 1.146 451 Y CA 2.311 60.431 58.100 0.033 0.000 1.164 451 Y CB -0.366 38.129 38.460 0.059 0.000 0.982 451 Y HN 0.380 nan 8.280 nan 0.000 0.515 452 D N -0.652 119.827 120.400 0.132 0.000 2.097 452 D HA -0.266 4.371 4.640 -0.005 0.000 0.197 452 D C 2.213 178.460 176.300 -0.089 0.000 0.984 452 D CA 1.647 55.669 54.000 0.037 0.000 0.826 452 D CB -0.726 40.156 40.800 0.136 0.000 0.973 452 D HN 0.567 nan 8.370 nan 0.000 0.460 453 W N 1.211 122.324 121.300 -0.312 0.000 2.335 453 W HA -0.192 4.465 4.660 -0.005 0.000 0.311 453 W C 1.371 177.778 176.519 -0.187 0.000 1.213 453 W CA 1.202 58.380 57.345 -0.279 0.000 1.274 453 W CB -0.536 28.701 29.460 -0.372 0.000 1.148 453 W HN -0.014 nan 8.180 nan 0.000 0.498 454 N N 0.794 119.379 118.700 -0.193 0.000 2.272 454 N HA -0.188 4.549 4.740 -0.005 0.000 0.185 454 N C 1.884 177.146 175.510 -0.414 0.000 1.014 454 N CA 2.107 54.970 53.050 -0.311 0.000 0.870 454 N CB -0.950 37.373 38.487 -0.273 0.000 0.975 454 N HN 0.230 nan 8.380 nan 0.000 0.433 455 S N 0.159 115.607 115.700 -0.420 0.000 2.595 455 S HA 0.045 4.512 4.470 -0.005 0.000 0.235 455 S C 1.394 175.812 174.600 -0.304 0.000 0.974 455 S CA 0.299 58.284 58.200 -0.358 0.000 0.942 455 S CB 0.005 63.025 63.200 -0.300 0.000 0.766 455 S HN 0.284 nan 8.310 nan 0.000 0.536 456 R N 0.445 120.698 120.500 -0.411 0.000 2.437 456 R HA 0.354 4.691 4.340 -0.005 0.000 0.257 456 R C -0.020 176.026 176.300 -0.422 0.000 0.927 456 R CA 0.298 56.152 56.100 -0.410 0.000 1.078 456 R CB 1.129 31.108 30.300 -0.536 0.000 1.161 456 R HN 0.482 nan 8.270 nan 0.000 0.529 457 V N -2.166 117.494 119.914 -0.423 0.000 3.078 457 V HA 0.583 4.700 4.120 -0.005 0.000 0.311 457 V C 0.132 176.114 176.094 -0.187 0.000 1.138 457 V CA -1.280 60.834 62.300 -0.309 0.000 1.007 457 V CB 1.965 33.571 31.823 -0.362 0.000 1.045 457 V HN 0.154 nan 8.190 nan 0.000 0.432 458 S N 1.914 117.548 115.700 -0.110 0.000 2.608 458 S HA 0.568 5.035 4.470 -0.005 0.000 0.261 458 S C 1.521 176.099 174.600 -0.038 0.000 1.314 458 S CA 0.124 58.287 58.200 -0.062 0.000 0.992 458 S CB 1.049 64.229 63.200 -0.033 0.000 0.935 458 S HN 2.114 nan 8.310 nan 0.000 0.564 459 A N 1.297 124.120 122.820 0.005 0.000 1.986 459 A HA -0.164 4.154 4.320 -0.005 0.000 0.220 459 A C 2.035 179.659 177.584 0.067 0.000 1.171 459 A CA 1.782 53.857 52.037 0.064 0.000 0.640 459 A CB -1.021 18.045 19.000 0.110 0.000 0.811 459 A HN 0.963 nan 8.150 nan 0.000 0.451 460 K N -0.595 119.829 120.400 0.040 0.000 2.525 460 K HA 0.077 4.394 4.320 -0.005 0.000 0.192 460 K C 0.668 177.284 176.600 0.027 0.000 1.029 460 K CA 1.135 57.446 56.287 0.040 0.000 1.029 460 K CB 0.086 32.607 32.500 0.035 0.000 0.814 460 K HN 0.545 nan 8.250 nan 0.000 0.503 461 E N 0.826 121.039 120.200 0.020 0.000 2.601 461 E HA 0.106 4.453 4.350 -0.005 0.000 0.219 461 E C -0.535 176.112 176.600 0.078 0.000 0.964 461 E CA -0.181 56.258 56.400 0.064 0.000 1.050 461 E CB 0.729 30.502 29.700 0.121 0.000 1.068 461 E HN 0.229 nan 8.360 nan 0.000 0.496 462 K N 0.511 120.887 120.400 -0.041 0.000 2.168 462 K HA 0.247 4.564 4.320 -0.005 0.000 0.258 462 K C -0.792 175.661 176.600 -0.246 0.000 1.010 462 K CA -0.001 56.221 56.287 -0.109 0.000 0.929 462 K CB 0.689 32.944 32.500 -0.409 0.000 0.998 462 K HN -0.066 nan 8.250 nan 0.000 0.479 463 Y N 1.298 121.542 120.300 -0.094 0.000 2.388 463 Y HA 0.216 4.764 4.550 -0.004 0.000 0.328 463 Y C -0.789 175.033 175.900 -0.130 0.000 0.963 463 Y CA -0.733 57.331 58.100 -0.060 0.000 1.240 463 Y CB 0.705 39.161 38.460 -0.008 0.000 1.118 463 Y HN 0.407 nan 8.280 nan 0.000 0.484 464 Y N 1.921 122.289 120.300 0.113 0.000 2.299 464 Y HA 0.541 5.088 4.550 -0.004 0.000 0.326 464 Y C -0.138 175.822 175.900 0.100 0.000 1.164 464 Y CA -0.840 57.328 58.100 0.113 0.000 1.234 464 Y CB 1.123 39.619 38.460 0.060 0.000 1.219 464 Y HN 0.180 nan 8.280 nan 0.000 0.497 465 V N 2.942 123.038 119.914 0.303 0.000 2.483 465 V HA 0.242 4.359 4.120 -0.005 0.000 0.297 465 V C -1.216 175.066 176.094 0.313 0.000 1.027 465 V CA -1.228 61.226 62.300 0.256 0.000 0.855 465 V CB 1.302 33.302 31.823 0.296 0.000 0.995 465 V HN 0.826 nan 8.190 nan 0.000 0.424 466 W N 6.427 127.752 121.300 0.042 0.000 2.736 466 W HA 0.822 5.479 4.660 -0.004 0.000 0.335 466 W C -1.720 174.770 176.519 -0.049 0.000 1.059 466 W CA -0.561 56.784 57.345 0.001 0.000 1.226 466 W CB 1.492 30.939 29.460 -0.021 0.000 1.416 466 W HN 0.441 nan 8.180 nan 0.000 0.505 467 L N 4.738 125.650 121.223 -0.518 0.000 2.371 467 L HA 0.582 4.920 4.340 -0.005 0.000 0.262 467 L C -0.676 175.607 176.870 -0.978 0.000 1.006 467 L CA -1.113 53.368 54.840 -0.597 0.000 0.818 467 L CB 2.336 44.139 42.059 -0.426 0.000 1.354 467 L HN 0.494 nan 8.230 nan 0.000 0.415 468 Q N 1.668 121.059 119.800 -0.681 0.000 2.320 468 Q HA 0.485 4.822 4.340 -0.005 0.000 0.272 468 Q C -1.862 174.075 176.000 -0.106 0.000 1.023 468 Q CA -0.698 54.803 55.803 -0.503 0.000 0.855 468 Q CB 2.662 31.073 28.738 -0.545 0.000 1.367 468 Q HN 0.805 nan 8.270 nan 0.000 0.406 469 H N -1.131 117.896 119.070 -0.072 0.000 2.981 469 H HA 0.566 5.119 4.556 -0.005 0.000 0.327 469 H C -1.158 174.252 175.328 0.137 0.000 1.342 469 H CA -0.241 55.861 56.048 0.090 0.000 1.123 469 H CB 1.540 31.363 29.762 0.100 0.000 1.851 469 H HN 0.444 nan 8.280 nan 0.000 0.531 470 T N 0.010 114.815 114.554 0.418 0.000 3.442 470 T HA 0.323 4.670 4.350 -0.005 0.000 0.295 470 T C -0.055 174.888 174.700 0.406 0.000 1.007 470 T CA -0.606 61.681 62.100 0.311 0.000 0.962 470 T CB -0.665 68.362 68.868 0.265 0.000 1.187 470 T HN 0.447 nan 8.240 nan 0.000 0.490 471 L N 1.253 122.839 121.223 0.604 0.000 2.461 471 L HA 0.396 4.733 4.340 -0.005 0.000 0.272 471 L C 1.491 178.558 176.870 0.329 0.000 1.197 471 L CA -0.173 54.932 54.840 0.442 0.000 0.836 471 L CB 0.521 42.739 42.059 0.265 0.000 1.105 471 L HN 0.260 nan 8.230 nan 0.000 0.477 472 R N 1.237 121.881 120.500 0.240 0.000 2.509 472 R HA 0.259 4.596 4.340 -0.005 0.000 0.297 472 R C -0.345 175.881 176.300 -0.123 0.000 0.951 472 R CA -0.056 56.078 56.100 0.056 0.000 1.103 472 R CB 0.757 31.084 30.300 0.044 0.000 1.283 472 R HN 0.572 nan 8.270 nan 0.000 0.534 473 K N 0.401 120.630 120.400 -0.284 0.000 2.469 473 K HA 0.291 4.608 4.320 -0.005 0.000 0.268 473 K C -1.102 175.388 176.600 -0.183 0.000 1.027 473 K CA -0.990 55.054 56.287 -0.406 0.000 0.893 473 K CB 2.064 34.022 32.500 -0.903 0.000 1.460 473 K HN -0.217 nan 8.250 nan 0.000 0.449 474 K N 1.555 121.882 120.400 -0.122 0.000 2.448 474 K HA 0.105 4.422 4.320 -0.005 0.000 0.278 474 K C -1.096 175.552 176.600 0.080 0.000 1.009 474 K CA -0.140 56.136 56.287 -0.017 0.000 0.995 474 K CB 0.286 32.771 32.500 -0.024 0.000 0.917 474 K HN 0.360 nan 8.250 nan 0.000 0.481 475 L N 6.939 128.223 121.223 0.101 0.000 2.372 475 L HA 0.480 4.817 4.340 -0.005 0.000 0.273 475 L C -1.495 175.379 176.870 0.006 0.000 0.989 475 L CA -0.278 54.639 54.840 0.129 0.000 0.841 475 L CB 1.196 43.308 42.059 0.088 0.000 1.225 475 L HN 0.596 nan 8.230 nan 0.000 0.414 476 I N 5.746 126.319 120.570 0.006 0.000 2.466 476 I HA 0.249 4.417 4.170 -0.005 0.000 0.289 476 I C -0.570 175.520 176.117 -0.044 0.000 1.026 476 I CA -0.779 60.503 61.300 -0.030 0.000 1.078 476 I CB 2.083 40.070 38.000 -0.022 0.000 1.249 476 I HN 0.378 nan 8.210 nan 0.000 0.429 477 L N 5.229 126.418 121.223 -0.057 0.000 2.672 477 L HA 0.258 4.596 4.340 -0.005 0.000 0.238 477 L C 0.367 177.178 176.870 -0.099 0.000 1.392 477 L CA 0.577 55.393 54.840 -0.040 0.000 1.238 477 L CB -1.191 40.872 42.059 0.006 0.000 1.548 477 L HN 0.505 nan 8.230 nan 0.000 0.423 478 S N -0.747 114.870 115.700 -0.139 0.000 2.537 478 S HA 0.488 4.955 4.470 -0.005 0.000 0.270 478 S C -0.822 173.667 174.600 -0.185 0.000 1.142 478 S CA -0.649 57.456 58.200 -0.158 0.000 0.870 478 S CB 0.628 63.796 63.200 -0.054 0.000 1.112 478 S HN 0.108 nan 8.310 nan 0.000 0.466 479 Y N 3.232 123.516 120.300 -0.026 0.000 2.865 479 Y HA 0.104 4.651 4.550 -0.005 0.000 0.338 479 Y C 1.785 177.679 175.900 -0.010 0.000 1.269 479 Y CA 0.973 59.060 58.100 -0.023 0.000 1.585 479 Y CB 0.015 38.457 38.460 -0.031 0.000 1.224 479 Y HN 0.714 nan 8.280 nan 0.000 0.554 480 T N 0.000 114.620 114.554 0.111 0.000 3.816 480 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 480 T CA 0.000 62.145 62.100 0.075 0.000 1.349 480 T CB 0.000 68.898 68.868 0.051 0.000 0.612 480 T HN 0.000 nan 8.240 nan 0.000 0.658