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 1frt_1_C DATA FIRST_RESID 239 DATA SEQUENCE SVFLFPPKPK DTLMISRTPE VTcVVVDVSH EDPQVKFNWY VDGVQVHNAK DATA SEQUENCE TKPREQQYNS TYRVVSVLTV LHQNWLDGKE YKcKVSNKAL PAPIEKTISK DATA SEQUENCE AKGQPREPQV YTLPPSREEM TKNQVSLTcL VKGFYPSDIA VEWESNGQPE DATA SEQUENCE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ QGNVFScSVM HEALHNHYTQ DATA SEQUENCE KSLSL 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 239 S HA 0.000 nan 4.470 nan 0.000 0.327 239 S C 0.000 174.431 174.600 -0.282 0.000 1.055 239 S CA 0.000 58.070 58.200 -0.217 0.000 1.107 239 S CB 0.000 63.059 63.200 -0.236 0.000 0.593 240 V N 4.076 123.781 119.914 -0.348 0.000 2.294 240 V HA 0.500 4.620 4.120 -0.000 0.000 0.272 240 V C -0.739 175.118 176.094 -0.396 0.000 1.027 240 V CA -0.330 61.811 62.300 -0.265 0.000 0.823 240 V CB -0.353 31.362 31.823 -0.179 0.000 1.030 240 V HN 0.741 nan 8.190 nan 0.000 0.457 241 F N 4.774 124.666 119.950 -0.096 0.000 2.375 241 F HA 0.660 5.187 4.527 -0.000 0.000 0.333 241 F C -0.023 175.555 175.800 -0.370 0.000 1.104 241 F CA -0.861 56.969 58.000 -0.283 0.000 1.149 241 F CB 1.458 40.222 39.000 -0.393 0.000 1.190 241 F HN 0.287 nan 8.300 nan 0.000 0.533 242 L N 3.882 124.928 121.223 -0.296 0.000 2.446 242 L HA 0.545 4.885 4.340 -0.000 0.000 0.268 242 L C -1.596 175.121 176.870 -0.255 0.000 0.975 242 L CA -0.399 54.333 54.840 -0.180 0.000 0.848 242 L CB 0.482 42.547 42.059 0.011 0.000 1.225 242 L HN 0.323 nan 8.230 nan 0.000 0.410 243 F N 5.582 125.632 119.950 0.167 0.000 2.432 243 F HA 0.737 5.264 4.527 -0.000 0.000 0.329 243 F C -1.838 173.985 175.800 0.037 0.000 1.076 243 F CA -2.130 55.923 58.000 0.090 0.000 1.018 243 F CB 0.659 39.680 39.000 0.036 0.000 1.201 243 F HN 0.370 nan 8.300 nan 0.000 0.489 244 P HA 0.216 nan 4.420 nan 0.000 0.276 244 P C -2.645 174.483 177.300 -0.287 0.000 1.252 244 P CA -1.548 61.491 63.100 -0.102 0.000 0.802 244 P CB -0.220 31.484 31.700 0.006 0.000 1.035 245 P HA 0.082 nan 4.420 nan 0.000 0.269 245 P C -0.134 176.924 177.300 -0.404 0.000 1.209 245 P CA -0.080 62.681 63.100 -0.566 0.000 0.776 245 P CB 0.278 31.478 31.700 -0.834 0.000 0.876 246 K N 4.695 124.931 120.400 -0.274 0.000 2.447 246 K HA 0.026 4.346 4.320 -0.000 0.000 0.281 246 K C -1.492 174.998 176.600 -0.183 0.000 1.031 246 K CA -1.147 55.030 56.287 -0.184 0.000 1.019 246 K CB 0.151 32.567 32.500 -0.140 0.000 0.918 246 K HN 0.224 nan 8.250 nan 0.000 0.476 247 P HA -0.228 nan 4.420 nan 0.000 0.216 247 P C 0.714 177.969 177.300 -0.075 0.000 1.153 247 P CA 1.456 64.493 63.100 -0.106 0.000 0.858 247 P CB 0.127 31.784 31.700 -0.072 0.000 0.789 248 K N -0.161 120.210 120.400 -0.049 0.000 2.113 248 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 248 K C 1.177 177.769 176.600 -0.012 0.000 1.047 248 K CA 1.879 58.161 56.287 -0.008 0.000 0.928 248 K CB -0.395 32.104 32.500 -0.001 0.000 0.716 248 K HN -0.009 nan 8.250 nan 0.000 0.446 249 D N -0.909 119.449 120.400 -0.070 0.000 2.347 249 D HA -0.064 4.576 4.640 -0.000 0.000 0.213 249 D C 1.392 177.597 176.300 -0.160 0.000 0.985 249 D CA 1.271 55.211 54.000 -0.100 0.000 0.879 249 D CB 0.309 41.014 40.800 -0.158 0.000 0.919 249 D HN 0.442 nan 8.370 nan 0.000 0.526 250 T N -2.745 111.721 114.554 -0.147 0.000 3.022 250 T HA 0.206 4.556 4.350 -0.000 0.000 0.250 250 T C 1.819 176.607 174.700 0.146 0.000 1.060 250 T CA -0.102 61.919 62.100 -0.132 0.000 1.013 250 T CB 0.018 68.763 68.868 -0.204 0.000 0.982 250 T HN 0.060 nan 8.240 nan 0.000 0.508 251 L N -0.249 121.058 121.223 0.140 0.000 2.253 251 L HA 0.443 4.783 4.340 -0.000 0.000 0.205 251 L C 1.014 177.997 176.870 0.189 0.000 1.078 251 L CA 0.513 55.489 54.840 0.227 0.000 0.805 251 L CB -0.003 42.175 42.059 0.198 0.000 0.963 251 L HN 0.255 nan 8.230 nan 0.000 0.459 252 M N 0.178 119.871 119.600 0.155 0.000 2.101 252 M HA 0.165 4.645 4.480 -0.000 0.000 0.340 252 M C 0.824 177.175 176.300 0.085 0.000 1.057 252 M CA 0.025 55.373 55.300 0.079 0.000 0.984 252 M CB 2.635 35.252 32.600 0.027 0.000 1.560 252 M HN 0.067 nan 8.290 nan 0.000 0.435 253 I N 1.652 122.169 120.570 -0.088 0.000 2.830 253 I HA -0.156 4.014 4.170 -0.000 0.000 0.263 253 I C 1.330 177.354 176.117 -0.156 0.000 1.230 253 I CA 1.161 62.262 61.300 -0.331 0.000 1.480 253 I CB 0.423 38.241 38.000 -0.303 0.000 1.095 253 I HN 0.682 nan 8.210 nan 0.000 0.455 254 S N 0.795 116.463 115.700 -0.053 0.000 2.522 254 S HA 0.118 4.588 4.470 -0.000 0.000 0.227 254 S C 0.932 175.548 174.600 0.026 0.000 0.986 254 S CA 0.242 58.431 58.200 -0.019 0.000 0.929 254 S CB -0.143 63.040 63.200 -0.030 0.000 0.769 254 S HN 0.325 nan 8.310 nan 0.000 0.529 255 R N 1.232 121.788 120.500 0.093 0.000 2.797 255 R HA 0.583 4.923 4.340 -0.000 0.000 0.251 255 R C -0.581 175.807 176.300 0.147 0.000 1.107 255 R CA -0.188 55.967 56.100 0.091 0.000 1.084 255 R CB 0.534 30.875 30.300 0.069 0.000 1.205 255 R HN -0.027 nan 8.270 nan 0.000 0.515 256 T N 3.246 117.803 114.554 0.005 0.000 2.906 256 T HA 0.338 4.688 4.350 -0.000 0.000 0.302 256 T C -2.582 171.983 174.700 -0.225 0.000 1.002 256 T CA -1.325 60.721 62.100 -0.090 0.000 0.988 256 T CB 1.958 70.796 68.868 -0.049 0.000 0.972 256 T HN 0.273 nan 8.240 nan 0.000 0.447 257 P HA 0.393 nan 4.420 nan 0.000 0.276 257 P C -0.669 176.399 177.300 -0.387 0.000 1.230 257 P CA -0.334 62.499 63.100 -0.444 0.000 0.776 257 P CB 0.786 32.127 31.700 -0.598 0.000 0.888 258 E N 0.972 120.947 120.200 -0.375 0.000 2.256 258 E HA 0.369 4.718 4.350 -0.000 0.000 0.268 258 E C -1.057 175.334 176.600 -0.347 0.000 0.877 258 E CA -1.043 55.158 56.400 -0.332 0.000 0.757 258 E CB 2.189 31.748 29.700 -0.235 0.000 1.183 258 E HN 0.052 nan 8.360 nan 0.000 0.418 259 V N 3.089 122.793 119.914 -0.350 0.000 2.320 259 V HA 0.189 4.309 4.120 -0.000 0.000 0.265 259 V C -0.249 175.853 176.094 0.014 0.000 1.048 259 V CA -0.269 61.919 62.300 -0.187 0.000 0.865 259 V CB 1.003 32.729 31.823 -0.162 0.000 1.043 259 V HN 0.687 nan 8.190 nan 0.000 0.474 260 T N 4.239 118.880 114.554 0.144 0.000 2.733 260 T HA 0.157 4.507 4.350 -0.000 0.000 0.294 260 T C -0.091 174.838 174.700 0.382 0.000 0.956 260 T CA -0.156 62.084 62.100 0.234 0.000 0.987 260 T CB 0.717 69.705 68.868 0.199 0.000 0.920 260 T HN 0.676 nan 8.240 nan 0.000 0.470 261 c N 6.024 124.863 118.600 0.399 0.000 2.168 261 c HA 0.491 5.061 4.570 -0.000 0.000 0.333 261 c C 0.197 174.489 174.090 0.338 0.000 1.106 261 c CA -0.551 55.981 56.329 0.337 0.000 1.574 261 c CB -1.866 40.822 42.510 0.296 0.000 2.055 261 c HN 0.707 nan 8.230 nan 0.000 0.473 262 V N 7.667 127.783 119.914 0.336 0.000 2.334 262 V HA 0.271 4.391 4.120 -0.000 0.000 0.267 262 V C 0.170 176.437 176.094 0.289 0.000 1.040 262 V CA -0.213 62.299 62.300 0.352 0.000 0.866 262 V CB 0.939 33.048 31.823 0.477 0.000 1.019 262 V HN 0.630 nan 8.190 nan 0.000 0.468 263 V N 5.838 125.892 119.914 0.233 0.000 2.407 263 V HA 0.402 4.522 4.120 -0.000 0.000 0.278 263 V C 0.035 176.194 176.094 0.108 0.000 1.037 263 V CA -0.545 61.825 62.300 0.115 0.000 0.900 263 V CB 1.636 33.477 31.823 0.030 0.000 0.983 263 V HN 0.575 nan 8.190 nan 0.000 0.459 264 V N 4.668 124.643 119.914 0.101 0.000 2.326 264 V HA 0.615 4.735 4.120 -0.000 0.000 0.281 264 V C 0.117 176.248 176.094 0.063 0.000 1.015 264 V CA 0.101 62.453 62.300 0.086 0.000 0.823 264 V CB 0.764 32.664 31.823 0.128 0.000 1.009 264 V HN 1.086 nan 8.190 nan 0.000 0.436 265 D N 3.017 123.453 120.400 0.060 0.000 4.617 265 D HA -0.126 4.514 4.640 -0.000 0.000 0.175 265 D C 1.075 177.433 176.300 0.097 0.000 1.772 265 D CA 1.193 55.233 54.000 0.065 0.000 0.514 265 D CB 0.025 40.845 40.800 0.034 0.000 3.236 265 D HN 0.399 nan 8.370 nan 0.000 0.244 266 V N 0.077 120.021 119.914 0.050 0.000 0.456 266 V HA -0.341 3.779 4.120 -0.000 0.000 0.092 266 V C 0.850 176.990 176.094 0.076 0.000 2.503 266 V CA 3.316 65.636 62.300 0.034 0.000 3.694 266 V CB -2.502 29.333 31.823 0.020 0.000 0.970 266 V HN 1.986 nan 8.190 nan 0.000 1.019 267 S N -1.275 114.526 115.700 0.168 0.000 3.883 267 S HA -0.074 4.396 4.470 -0.000 0.000 0.706 267 S C -0.651 174.157 174.600 0.348 0.000 1.196 267 S CA 0.637 58.970 58.200 0.222 0.000 1.261 267 S CB -0.575 62.701 63.200 0.127 0.000 0.459 267 S HN 2.059 nan 8.310 nan 0.000 0.760 268 H N 1.662 120.871 119.070 0.233 0.000 2.488 268 H HA 0.596 5.152 4.556 -0.000 0.000 0.347 268 H C 1.426 176.808 175.328 0.091 0.000 1.174 268 H CA 0.494 56.669 56.048 0.211 0.000 1.307 268 H CB 0.831 30.752 29.762 0.264 0.000 1.517 268 H HN 0.889 nan 8.280 nan 0.000 0.554 269 E N 0.193 120.240 120.200 -0.256 0.000 4.584 269 E HA -0.246 4.104 4.350 -0.000 0.000 0.282 269 E C -0.328 176.224 176.600 -0.079 0.000 0.747 269 E CA 1.514 57.790 56.400 -0.207 0.000 1.563 269 E CB -0.739 28.886 29.700 -0.125 0.000 1.779 269 E HN 0.623 nan 8.360 nan 0.000 0.408 270 D N -0.277 120.118 120.400 -0.008 0.000 3.010 270 D HA 0.122 4.762 4.640 -0.000 0.000 0.347 270 D C -2.108 174.193 176.300 0.001 0.000 1.340 270 D CA -1.106 52.890 54.000 -0.007 0.000 0.858 270 D CB 0.703 41.500 40.800 -0.005 0.000 1.111 270 D HN 0.126 nan 8.370 nan 0.000 0.482 271 P HA -0.066 nan 4.420 nan 0.000 0.237 271 P C 0.636 177.891 177.300 -0.076 0.000 1.178 271 P CA 0.391 63.454 63.100 -0.063 0.000 0.766 271 P CB 0.098 31.717 31.700 -0.135 0.000 0.876 272 Q N 0.998 120.765 119.800 -0.055 0.000 3.184 272 Q HA 0.176 4.516 4.340 -0.000 0.000 0.288 272 Q C -0.540 175.417 176.000 -0.073 0.000 1.412 272 Q CA -0.315 55.456 55.803 -0.052 0.000 0.991 272 Q CB -0.455 28.262 28.738 -0.035 0.000 1.688 272 Q HN -0.097 nan 8.270 nan 0.000 0.554 273 V N 3.576 123.424 119.914 -0.109 0.000 2.338 273 V HA 0.129 4.249 4.120 -0.000 0.000 0.255 273 V C -0.282 175.695 176.094 -0.195 0.000 1.082 273 V CA -0.223 61.958 62.300 -0.198 0.000 0.951 273 V CB 0.580 32.218 31.823 -0.308 0.000 1.102 273 V HN 0.410 nan 8.190 nan 0.000 0.489 274 K N 6.655 126.978 120.400 -0.128 0.000 2.315 274 K HA 0.220 4.540 4.320 -0.000 0.000 0.291 274 K C -0.589 175.971 176.600 -0.067 0.000 1.074 274 K CA -0.403 55.859 56.287 -0.043 0.000 0.936 274 K CB 0.096 32.592 32.500 -0.007 0.000 1.049 274 K HN 0.586 nan 8.250 nan 0.000 0.471 275 F N 2.970 122.915 119.950 -0.008 0.000 2.484 275 F HA 0.099 4.626 4.527 -0.000 0.000 0.360 275 F C 0.409 176.168 175.800 -0.068 0.000 1.101 275 F CA 0.216 58.181 58.000 -0.058 0.000 1.251 275 F CB 0.727 39.751 39.000 0.039 0.000 1.132 275 F HN 0.526 nan 8.300 nan 0.000 0.570 276 N N 2.907 121.612 118.700 0.008 0.000 2.448 276 N HA 0.310 5.050 4.740 -0.000 0.000 0.279 276 N C -1.889 173.418 175.510 -0.338 0.000 1.025 276 N CA -0.551 52.422 53.050 -0.130 0.000 0.898 276 N CB 0.891 39.378 38.487 0.000 0.000 1.303 276 N HN 0.455 nan 8.380 nan 0.000 0.495 277 W N 3.028 124.112 121.300 -0.360 0.000 2.411 277 W HA 0.436 5.096 4.660 -0.000 0.000 0.317 277 W C -0.897 175.351 176.519 -0.451 0.000 1.030 277 W CA -0.546 56.655 57.345 -0.240 0.000 1.239 277 W CB 0.856 30.267 29.460 -0.081 0.000 1.304 277 W HN 0.402 nan 8.180 nan 0.000 0.437 278 Y N 2.202 122.676 120.300 0.289 0.000 2.446 278 Y HA 0.677 5.227 4.550 -0.000 0.000 0.345 278 Y C -0.234 175.713 175.900 0.078 0.000 0.984 278 Y CA -1.459 56.718 58.100 0.128 0.000 1.058 278 Y CB 1.720 40.207 38.460 0.045 0.000 1.220 278 Y HN -0.074 nan 8.280 nan 0.000 0.455 279 V N 3.465 123.449 119.914 0.117 0.000 2.447 279 V HA 0.254 4.374 4.120 -0.000 0.000 0.292 279 V C -0.093 175.938 176.094 -0.105 0.000 1.021 279 V CA -0.886 61.337 62.300 -0.128 0.000 0.850 279 V CB 0.928 32.641 31.823 -0.184 0.000 1.005 279 V HN 1.008 nan 8.190 nan 0.000 0.426 280 D N 3.974 124.285 120.400 -0.149 0.000 3.996 280 D HA -0.253 4.387 4.640 -0.000 0.000 0.140 280 D C 1.591 177.878 176.300 -0.023 0.000 0.829 280 D CA 2.366 56.320 54.000 -0.076 0.000 1.111 280 D CB -0.819 39.944 40.800 -0.062 0.000 0.516 280 D HN 0.752 nan 8.370 nan 0.000 0.517 281 G N 0.329 109.123 108.800 -0.010 0.000 2.411 281 G HA2 0.214 4.174 3.960 -0.000 0.000 0.213 281 G HA3 0.214 4.174 3.960 -0.000 0.000 0.213 281 G C 0.754 175.699 174.900 0.074 0.000 1.166 281 G CA 0.931 46.032 45.100 0.001 0.000 0.802 281 G HN 0.402 nan 8.290 nan 0.000 0.533 282 V N 1.180 121.144 119.914 0.083 0.000 2.614 282 V HA 0.204 4.324 4.120 -0.000 0.000 0.291 282 V C 0.331 176.527 176.094 0.171 0.000 1.049 282 V CA -0.586 61.777 62.300 0.106 0.000 1.038 282 V CB 1.467 33.315 31.823 0.042 0.000 0.980 282 V HN 0.390 nan 8.190 nan 0.000 0.481 283 Q N 2.299 122.193 119.800 0.158 0.000 2.314 283 Q HA 0.263 4.603 4.340 -0.000 0.000 0.258 283 Q C 0.525 176.450 176.000 -0.126 0.000 0.954 283 Q CA -0.289 55.467 55.803 -0.078 0.000 0.890 283 Q CB 1.507 30.133 28.738 -0.186 0.000 1.210 283 Q HN 0.827 nan 8.270 nan 0.000 0.410 284 V N 0.848 120.697 119.914 -0.108 0.000 3.483 284 V HA 0.152 4.272 4.120 -0.000 0.000 0.301 284 V C 0.751 176.874 176.094 0.048 0.000 1.389 284 V CA 0.180 62.469 62.300 -0.019 0.000 1.101 284 V CB -0.616 31.222 31.823 0.025 0.000 0.971 284 V HN 0.985 nan 8.190 nan 0.000 0.434 285 H N 1.836 120.901 119.070 -0.010 0.000 1.452 285 H HA -0.322 4.234 4.556 -0.000 0.000 0.090 285 H C 1.611 176.950 175.328 0.019 0.000 0.620 285 H CA 2.378 58.428 56.048 0.003 0.000 1.901 285 H CB -1.499 28.266 29.762 0.005 0.000 2.257 285 H HN 0.539 nan 8.280 nan 0.000 0.961 286 N N 1.788 120.600 118.700 0.187 0.000 2.132 286 N HA 0.175 4.915 4.740 -0.000 0.000 0.187 286 N C 1.044 176.544 175.510 -0.016 0.000 1.038 286 N CA 1.060 54.145 53.050 0.058 0.000 0.846 286 N CB 0.002 38.498 38.487 0.016 0.000 1.012 286 N HN 0.680 nan 8.380 nan 0.000 0.429 287 A N 1.469 124.293 122.820 0.007 0.000 2.748 287 A HA -0.284 4.036 4.320 -0.000 0.000 0.297 287 A C 0.360 177.891 177.584 -0.089 0.000 1.508 287 A CA 1.459 53.478 52.037 -0.031 0.000 0.799 287 A CB -2.180 16.797 19.000 -0.038 0.000 1.011 287 A HN 0.554 nan 8.150 nan 0.000 0.500 288 K N -1.837 118.520 120.400 -0.073 0.000 3.244 288 K HA -0.160 4.160 4.320 -0.000 0.000 0.270 288 K C -0.076 176.427 176.600 -0.162 0.000 1.016 288 K CA 1.085 57.315 56.287 -0.095 0.000 0.754 288 K CB -1.901 30.548 32.500 -0.086 0.000 1.326 288 K HN 0.834 nan 8.250 nan 0.000 0.465 289 T N 1.477 115.928 114.554 -0.172 0.000 2.851 289 T HA 0.140 4.490 4.350 -0.000 0.000 0.298 289 T C 0.004 174.619 174.700 -0.141 0.000 0.977 289 T CA 0.059 62.015 62.100 -0.240 0.000 1.126 289 T CB 0.707 69.470 68.868 -0.175 0.000 0.916 289 T HN 0.273 nan 8.240 nan 0.000 0.529 290 K N 5.204 125.507 120.400 -0.162 0.000 2.752 290 K HA 0.304 4.624 4.320 -0.000 0.000 0.199 290 K C -2.681 173.864 176.600 -0.092 0.000 1.069 290 K CA -1.941 54.287 56.287 -0.099 0.000 1.033 290 K CB 0.983 33.434 32.500 -0.083 0.000 1.229 290 K HN 0.287 nan 8.250 nan 0.000 0.572 291 P HA 0.080 nan 4.420 nan 0.000 0.271 291 P C -1.128 176.186 177.300 0.023 0.000 1.233 291 P CA -0.131 62.950 63.100 -0.031 0.000 0.764 291 P CB 0.633 32.384 31.700 0.085 0.000 0.825 292 R N 2.896 123.411 120.500 0.026 0.000 2.360 292 R HA 0.221 4.561 4.340 -0.000 0.000 0.318 292 R C -0.246 176.085 176.300 0.052 0.000 0.950 292 R CA -0.517 55.604 56.100 0.034 0.000 0.837 292 R CB 0.931 31.242 30.300 0.019 0.000 1.165 292 R HN 0.431 nan 8.270 nan 0.000 0.458 293 E N 3.159 123.392 120.200 0.054 0.000 2.376 293 E HA -0.008 4.342 4.350 -0.000 0.000 0.266 293 E C -0.570 176.078 176.600 0.081 0.000 1.009 293 E CA 0.318 56.755 56.400 0.062 0.000 0.902 293 E CB 1.126 30.848 29.700 0.037 0.000 0.972 293 E HN 0.447 nan 8.360 nan 0.000 0.439 294 Q N 1.985 121.839 119.800 0.089 0.000 2.377 294 Q HA 0.297 4.637 4.340 -0.000 0.000 0.271 294 Q C -0.826 175.301 176.000 0.213 0.000 1.077 294 Q CA -0.655 55.220 55.803 0.120 0.000 0.820 294 Q CB 2.152 30.879 28.738 -0.018 0.000 1.347 294 Q HN 0.403 nan 8.270 nan 0.000 0.444 295 Q N 1.922 121.892 119.800 0.283 0.000 2.523 295 Q HA 0.328 4.668 4.340 -0.000 0.000 0.251 295 Q C -1.244 174.905 176.000 0.248 0.000 1.033 295 Q CA -0.266 55.663 55.803 0.210 0.000 0.746 295 Q CB 0.865 29.688 28.738 0.142 0.000 1.189 295 Q HN 0.497 nan 8.270 nan 0.000 0.508 296 Y N 0.739 120.988 120.300 -0.086 0.000 2.698 296 Y HA 0.171 4.721 4.550 -0.000 0.000 0.349 296 Y C 1.744 177.587 175.900 -0.096 0.000 1.242 296 Y CA -1.281 56.782 58.100 -0.061 0.000 1.341 296 Y CB 0.125 38.577 38.460 -0.014 0.000 1.558 296 Y HN 0.560 nan 8.280 nan 0.000 0.649 297 N N 0.529 119.291 118.700 0.103 0.000 1.232 297 N HA -0.367 4.373 4.740 -0.000 0.000 0.139 297 N C 0.787 176.286 175.510 -0.017 0.000 0.233 297 N CA 3.364 56.434 53.050 0.033 0.000 1.133 297 N CB -1.136 37.402 38.487 0.085 0.000 1.414 297 N HN 0.597 nan 8.380 nan 0.000 0.621 298 S N -3.356 112.327 115.700 -0.027 0.000 2.998 298 S HA 0.327 4.797 4.470 -0.000 0.000 0.256 298 S C 0.114 174.648 174.600 -0.110 0.000 0.970 298 S CA 0.328 58.490 58.200 -0.063 0.000 1.238 298 S CB 0.734 63.918 63.200 -0.027 0.000 1.170 298 S HN 0.752 nan 8.310 nan 0.000 0.663 299 T N 0.301 114.777 114.554 -0.129 0.000 2.754 299 T HA 0.665 5.015 4.350 -0.000 0.000 0.296 299 T C -2.109 172.457 174.700 -0.224 0.000 1.205 299 T CA -0.438 61.569 62.100 -0.154 0.000 1.009 299 T CB 0.940 69.808 68.868 -0.001 0.000 1.368 299 T HN 0.176 nan 8.240 nan 0.000 0.509 300 Y N 1.288 121.601 120.300 0.022 0.000 2.361 300 Y HA 0.606 5.156 4.550 -0.000 0.000 0.332 300 Y C 0.799 176.662 175.900 -0.062 0.000 1.101 300 Y CA -0.756 57.338 58.100 -0.009 0.000 1.137 300 Y CB 1.067 39.519 38.460 -0.012 0.000 1.207 300 Y HN 0.375 nan 8.280 nan 0.000 0.463 301 R N 3.012 123.499 120.500 -0.020 0.000 2.287 301 R HA 0.578 4.918 4.340 -0.000 0.000 0.316 301 R C -2.055 174.203 176.300 -0.069 0.000 1.050 301 R CA -0.350 55.636 56.100 -0.190 0.000 0.983 301 R CB 0.221 30.076 30.300 -0.743 0.000 1.140 301 R HN 0.575 nan 8.270 nan 0.000 0.528 302 V N 4.871 124.818 119.914 0.054 0.000 2.398 302 V HA 0.444 4.564 4.120 -0.000 0.000 0.286 302 V C -0.318 175.930 176.094 0.256 0.000 1.026 302 V CA -0.739 61.649 62.300 0.148 0.000 0.868 302 V CB 1.764 33.684 31.823 0.161 0.000 0.982 302 V HN 0.391 nan 8.190 nan 0.000 0.443 303 V N 3.356 123.398 119.914 0.214 0.000 2.525 303 V HA 0.514 4.634 4.120 -0.000 0.000 0.299 303 V C -0.147 175.933 176.094 -0.023 0.000 1.034 303 V CA -0.311 62.085 62.300 0.160 0.000 0.863 303 V CB 1.984 33.866 31.823 0.098 0.000 0.999 303 V HN 0.855 nan 8.190 nan 0.000 0.423 304 S N 3.718 119.233 115.700 -0.308 0.000 2.454 304 S HA 0.723 5.193 4.470 -0.000 0.000 0.306 304 S C -0.720 173.806 174.600 -0.124 0.000 1.100 304 S CA -0.452 57.489 58.200 -0.431 0.000 1.087 304 S CB 1.489 64.059 63.200 -1.049 0.000 1.019 304 S HN 0.515 nan 8.310 nan 0.000 0.480 305 V N 6.415 126.220 119.914 -0.181 0.000 2.293 305 V HA 0.408 4.528 4.120 -0.000 0.000 0.275 305 V C -0.196 175.648 176.094 -0.417 0.000 1.021 305 V CA -0.698 61.474 62.300 -0.213 0.000 0.815 305 V CB 0.735 32.468 31.823 -0.150 0.000 1.025 305 V HN 0.811 nan 8.190 nan 0.000 0.448 306 L N 5.972 126.754 121.223 -0.735 0.000 2.313 306 L HA 0.477 4.817 4.340 -0.000 0.000 0.282 306 L C 0.905 177.478 176.870 -0.496 0.000 1.092 306 L CA 0.562 54.886 54.840 -0.861 0.000 0.831 306 L CB 1.312 42.464 42.059 -1.510 0.000 1.159 306 L HN 0.816 nan 8.230 nan 0.000 0.442 307 T N 2.598 116.944 114.554 -0.348 0.000 2.832 307 T HA 0.529 4.879 4.350 -0.000 0.000 0.296 307 T C -0.033 174.556 174.700 -0.185 0.000 0.968 307 T CA -0.788 61.160 62.100 -0.252 0.000 1.107 307 T CB 1.122 69.881 68.868 -0.181 0.000 0.916 307 T HN 0.304 nan 8.240 nan 0.000 0.517 308 V N 3.912 123.701 119.914 -0.208 0.000 2.547 308 V HA 0.360 4.480 4.120 -0.000 0.000 0.299 308 V C 0.300 176.358 176.094 -0.060 0.000 1.040 308 V CA -1.139 61.092 62.300 -0.115 0.000 0.913 308 V CB 1.624 33.231 31.823 -0.360 0.000 0.992 308 V HN 0.832 nan 8.190 nan 0.000 0.449 309 L N 4.273 125.554 121.223 0.097 0.000 2.361 309 L HA 0.276 4.616 4.340 -0.000 0.000 0.278 309 L C 1.479 178.454 176.870 0.174 0.000 1.113 309 L CA -0.267 54.665 54.840 0.153 0.000 0.849 309 L CB 0.307 42.471 42.059 0.176 0.000 1.155 309 L HN 0.763 nan 8.230 nan 0.000 0.452 310 H N 1.405 120.519 119.070 0.074 0.000 2.304 310 H HA -0.321 4.235 4.556 -0.000 0.000 0.287 310 H C 1.873 177.294 175.328 0.156 0.000 1.112 310 H CA 2.607 58.711 56.048 0.093 0.000 1.200 310 H CB -0.242 29.553 29.762 0.055 0.000 1.349 310 H HN 0.647 nan 8.280 nan 0.000 0.477 311 Q N 0.105 120.075 119.800 0.283 0.000 2.077 311 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 311 Q C 1.913 178.030 176.000 0.194 0.000 0.989 311 Q CA 1.651 57.571 55.803 0.194 0.000 0.853 311 Q CB -0.216 28.607 28.738 0.142 0.000 0.907 311 Q HN 0.474 nan 8.270 nan 0.000 0.418 312 N N 0.252 119.087 118.700 0.224 0.000 2.084 312 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 312 N C 1.138 176.824 175.510 0.292 0.000 1.030 312 N CA 1.205 54.395 53.050 0.233 0.000 0.849 312 N CB -0.541 38.115 38.487 0.283 0.000 1.012 312 N HN 0.452 nan 8.380 nan 0.000 0.423 313 W N 1.673 123.094 121.300 0.201 0.000 2.381 313 W HA -0.000 4.660 4.660 -0.000 0.000 0.301 313 W C 1.426 178.010 176.519 0.108 0.000 1.205 313 W CA 0.686 58.134 57.345 0.171 0.000 1.285 313 W CB -0.370 29.097 29.460 0.012 0.000 1.133 313 W HN 0.042 nan 8.180 nan 0.000 0.521 314 L N 0.553 121.955 121.223 0.298 0.000 2.191 314 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 314 L C 1.284 178.202 176.870 0.080 0.000 1.103 314 L CA 1.342 56.297 54.840 0.191 0.000 0.769 314 L CB -0.693 41.507 42.059 0.235 0.000 0.908 314 L HN -0.228 nan 8.230 nan 0.000 0.438 315 D N -0.023 120.422 120.400 0.075 0.000 2.340 315 D HA 0.131 4.771 4.640 -0.000 0.000 0.217 315 D C 0.928 177.217 176.300 -0.019 0.000 1.081 315 D CA 0.490 54.510 54.000 0.033 0.000 0.842 315 D CB 0.285 41.115 40.800 0.050 0.000 0.934 315 D HN 0.226 nan 8.370 nan 0.000 0.511 316 G N 2.161 110.911 108.800 -0.084 0.000 2.342 316 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.267 316 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.267 316 G C 0.074 174.908 174.900 -0.109 0.000 0.922 316 G CA 0.117 45.100 45.100 -0.196 0.000 1.342 316 G HN 0.219 nan 8.290 nan 0.000 0.430 317 K N 0.459 120.831 120.400 -0.047 0.000 2.090 317 K HA 0.406 4.726 4.320 -0.000 0.000 0.250 317 K C 0.416 176.935 176.600 -0.134 0.000 1.004 317 K CA -0.605 55.621 56.287 -0.103 0.000 0.919 317 K CB 1.415 33.817 32.500 -0.165 0.000 1.045 317 K HN 0.478 nan 8.250 nan 0.000 0.471 318 E N 1.413 121.516 120.200 -0.161 0.000 2.146 318 E HA 0.109 4.459 4.350 -0.000 0.000 0.282 318 E C -1.210 175.325 176.600 -0.108 0.000 0.989 318 E CA -0.305 56.056 56.400 -0.065 0.000 0.799 318 E CB 0.627 30.314 29.700 -0.023 0.000 1.088 318 E HN 0.330 nan 8.360 nan 0.000 0.397 319 Y N 2.760 123.179 120.300 0.199 0.000 2.676 319 Y HA 0.131 4.681 4.550 -0.000 0.000 0.338 319 Y C 0.433 176.523 175.900 0.318 0.000 1.057 319 Y CA -0.367 57.936 58.100 0.338 0.000 1.314 319 Y CB 0.513 39.242 38.460 0.449 0.000 1.164 319 Y HN 0.219 nan 8.280 nan 0.000 0.509 320 K N 3.637 124.242 120.400 0.342 0.000 2.268 320 K HA 0.378 4.698 4.320 -0.000 0.000 0.276 320 K C -0.917 175.735 176.600 0.086 0.000 1.080 320 K CA -0.417 55.993 56.287 0.205 0.000 0.910 320 K CB 0.373 32.973 32.500 0.166 0.000 1.163 320 K HN 0.698 nan 8.250 nan 0.000 0.465 321 c N 4.913 123.408 118.600 -0.176 0.000 2.350 321 c HA 0.461 5.031 4.570 -0.000 0.000 0.348 321 c C -0.645 173.296 174.090 -0.249 0.000 1.260 321 c CA -0.519 55.462 56.329 -0.581 0.000 1.966 321 c CB -0.111 41.950 42.510 -0.748 0.000 2.380 321 c HN 0.966 nan 8.230 nan 0.000 0.535 322 K N 5.001 125.270 120.400 -0.218 0.000 2.507 322 K HA 0.613 4.933 4.320 -0.000 0.000 0.252 322 K C -1.049 175.462 176.600 -0.147 0.000 0.943 322 K CA -0.517 55.714 56.287 -0.093 0.000 0.808 322 K CB 1.689 34.239 32.500 0.083 0.000 1.142 322 K HN 0.735 nan 8.250 nan 0.000 0.426 323 V N 1.653 121.453 119.914 -0.189 0.000 2.384 323 V HA 0.394 4.514 4.120 -0.000 0.000 0.287 323 V C 0.442 176.419 176.094 -0.194 0.000 1.020 323 V CA -0.236 61.893 62.300 -0.285 0.000 0.850 323 V CB 1.266 32.832 31.823 -0.428 0.000 0.987 323 V HN 0.887 nan 8.190 nan 0.000 0.436 324 S N 4.860 120.453 115.700 -0.178 0.000 2.320 324 S HA 0.197 4.667 4.470 -0.000 0.000 0.180 324 S C 0.955 175.494 174.600 -0.102 0.000 1.145 324 S CA 1.197 59.332 58.200 -0.109 0.000 1.444 324 S CB -0.658 62.498 63.200 -0.074 0.000 0.843 324 S HN 1.229 nan 8.310 nan 0.000 0.406 325 N N -0.930 117.715 118.700 -0.093 0.000 6.841 325 N HA -0.142 4.598 4.740 -0.000 0.000 0.420 325 N C -0.170 175.310 175.510 -0.049 0.000 0.944 325 N CA 1.096 54.103 53.050 -0.071 0.000 1.444 325 N CB -0.285 38.157 38.487 -0.076 0.000 0.807 325 N HN 0.446 nan 8.380 nan 0.000 0.332 326 K N -1.008 119.368 120.400 -0.040 0.000 2.474 326 K HA 0.340 4.660 4.320 -0.000 0.000 0.202 326 K C 0.979 177.563 176.600 -0.027 0.000 1.248 326 K CA 0.553 56.822 56.287 -0.031 0.000 0.946 326 K CB 0.518 33.003 32.500 -0.026 0.000 1.102 326 K HN 0.483 nan 8.250 nan 0.000 0.541 327 A N 1.138 123.942 122.820 -0.026 0.000 2.248 327 A HA 0.003 4.323 4.320 -0.000 0.000 0.210 327 A C 0.456 178.025 177.584 -0.025 0.000 1.174 327 A CA 0.633 52.658 52.037 -0.020 0.000 0.750 327 A CB -0.152 18.841 19.000 -0.011 0.000 0.780 327 A HN 0.146 nan 8.150 nan 0.000 0.478 328 L N -0.026 121.176 121.223 -0.034 0.000 2.388 328 L HA 0.495 4.835 4.340 -0.000 0.000 0.267 328 L C -2.071 174.775 176.870 -0.041 0.000 0.995 328 L CA -1.871 52.944 54.840 -0.043 0.000 0.864 328 L CB 1.589 43.613 42.059 -0.059 0.000 1.216 328 L HN -0.091 nan 8.230 nan 0.000 0.430 329 P HA 0.047 nan 4.420 nan 0.000 0.221 329 P C -0.303 176.976 177.300 -0.035 0.000 1.145 329 P CA 0.855 63.937 63.100 -0.031 0.000 0.795 329 P CB 0.279 31.963 31.700 -0.027 0.000 0.775 330 A N -0.520 122.275 122.820 -0.042 0.000 2.488 330 A HA 0.578 4.898 4.320 -0.000 0.000 0.298 330 A C -2.919 174.631 177.584 -0.057 0.000 1.044 330 A CA -1.672 50.337 52.037 -0.046 0.000 0.693 330 A CB 0.890 19.864 19.000 -0.044 0.000 1.272 330 A HN -0.216 nan 8.150 nan 0.000 0.402 331 P HA 0.134 nan 4.420 nan 0.000 0.258 331 P C -0.314 176.942 177.300 -0.074 0.000 1.214 331 P CA 0.437 63.499 63.100 -0.063 0.000 0.872 331 P CB -0.364 31.309 31.700 -0.045 0.000 0.890 332 I N 3.249 123.763 120.570 -0.094 0.000 2.691 332 I HA -0.031 4.139 4.170 -0.000 0.000 0.288 332 I C 1.037 177.091 176.117 -0.105 0.000 1.143 332 I CA 0.605 61.842 61.300 -0.106 0.000 1.364 332 I CB -0.451 37.471 38.000 -0.130 0.000 1.435 332 I HN 0.222 nan 8.210 nan 0.000 0.551 333 E N 6.186 126.333 120.200 -0.088 0.000 2.231 333 E HA 0.516 4.866 4.350 -0.000 0.000 0.277 333 E C -0.520 176.037 176.600 -0.072 0.000 0.999 333 E CA -0.972 55.382 56.400 -0.076 0.000 0.827 333 E CB 1.886 31.545 29.700 -0.069 0.000 1.101 333 E HN 0.220 nan 8.360 nan 0.000 0.393 334 K N 1.280 121.645 120.400 -0.059 0.000 2.615 334 K HA 0.271 4.591 4.320 -0.000 0.000 0.249 334 K C -1.614 174.994 176.600 0.013 0.000 0.977 334 K CA -0.262 56.001 56.287 -0.039 0.000 0.833 334 K CB 1.913 34.373 32.500 -0.067 0.000 1.208 334 K HN 0.339 nan 8.250 nan 0.000 0.443 335 T N 4.582 119.157 114.554 0.036 0.000 2.779 335 T HA 0.568 4.918 4.350 -0.000 0.000 0.280 335 T C -0.612 174.156 174.700 0.114 0.000 0.987 335 T CA -0.539 61.609 62.100 0.081 0.000 0.966 335 T CB 0.458 69.352 68.868 0.044 0.000 0.933 335 T HN 0.544 nan 8.240 nan 0.000 0.442 336 I N 2.502 123.192 120.570 0.199 0.000 3.002 336 I HA 0.809 4.979 4.170 -0.000 0.000 0.310 336 I C -0.604 175.623 176.117 0.183 0.000 1.087 336 I CA -0.317 61.117 61.300 0.223 0.000 1.017 336 I CB 1.935 40.139 38.000 0.339 0.000 1.226 336 I HN 0.861 nan 8.210 nan 0.000 0.443 337 S N 2.972 118.656 115.700 -0.026 0.000 2.663 337 S HA 0.338 4.808 4.470 -0.000 0.000 0.264 337 S C -1.416 172.808 174.600 -0.627 0.000 1.112 337 S CA -1.119 56.818 58.200 -0.438 0.000 0.823 337 S CB 1.171 64.241 63.200 -0.217 0.000 1.111 337 S HN 0.770 nan 8.310 nan 0.000 0.476 338 K N 0.202 120.103 120.400 -0.831 0.000 2.087 338 K HA 0.799 5.119 4.320 -0.000 0.000 0.255 338 K C 1.429 177.925 176.600 -0.174 0.000 0.988 338 K CA -0.349 55.694 56.287 -0.406 0.000 0.915 338 K CB 0.900 33.185 32.500 -0.358 0.000 1.043 338 K HN 1.190 nan 8.250 nan 0.000 0.457 339 A N 1.852 124.636 122.820 -0.060 0.000 1.818 339 A HA -0.379 3.941 4.320 -0.000 0.000 0.310 339 A C 0.427 178.016 177.584 0.008 0.000 3.572 339 A CA 2.691 54.727 52.037 -0.002 0.000 0.984 339 A CB -1.510 17.503 19.000 0.021 0.000 0.719 339 A HN 1.025 nan 8.150 nan 0.000 0.500 340 K N -3.014 117.385 120.400 -0.000 0.000 4.685 340 K HA 0.086 4.406 4.320 -0.000 0.000 0.926 340 K C -0.088 176.545 176.600 0.054 0.000 1.632 340 K CA 0.623 56.916 56.287 0.011 0.000 1.408 340 K CB -1.361 31.138 32.500 -0.001 0.000 2.811 340 K HN 2.008 nan 8.250 nan 0.000 0.212 341 G N 2.285 111.119 108.800 0.058 0.000 2.677 341 G HA2 0.478 4.438 3.960 -0.000 0.000 0.283 341 G HA3 0.478 4.438 3.960 -0.000 0.000 0.283 341 G C -1.710 173.229 174.900 0.066 0.000 1.221 341 G CA -0.402 44.747 45.100 0.082 0.000 0.851 341 G HN 0.377 nan 8.290 nan 0.000 0.504 342 Q N 0.776 120.722 119.800 0.242 0.000 2.275 342 Q HA 0.467 4.807 4.340 -0.000 0.000 0.266 342 Q C -2.685 173.479 176.000 0.272 0.000 1.002 342 Q CA -1.685 54.226 55.803 0.180 0.000 0.761 342 Q CB 2.710 31.500 28.738 0.087 0.000 1.255 342 Q HN 0.338 nan 8.270 nan 0.000 0.446 343 P HA 0.050 nan 4.420 nan 0.000 0.266 343 P C -1.102 176.377 177.300 0.298 0.000 1.195 343 P CA 0.239 63.530 63.100 0.318 0.000 0.768 343 P CB 0.532 32.341 31.700 0.181 0.000 0.838 344 R N 1.537 122.280 120.500 0.405 0.000 2.480 344 R HA 0.268 4.608 4.340 -0.000 0.000 0.306 344 R C 0.052 176.573 176.300 0.369 0.000 0.958 344 R CA -0.767 55.525 56.100 0.320 0.000 0.861 344 R CB 1.922 32.396 30.300 0.289 0.000 1.171 344 R HN 0.533 nan 8.270 nan 0.000 0.445 345 E N 5.062 125.419 120.200 0.262 0.000 2.290 345 E HA 0.142 4.492 4.350 -0.000 0.000 0.277 345 E C -2.019 174.706 176.600 0.208 0.000 1.035 345 E CA -1.846 54.700 56.400 0.242 0.000 0.873 345 E CB 0.774 30.559 29.700 0.142 0.000 1.029 345 E HN 0.174 nan 8.360 nan 0.000 0.419 346 P HA 0.015 nan 4.420 nan 0.000 0.271 346 P C -1.155 176.163 177.300 0.029 0.000 1.218 346 P CA -0.049 63.148 63.100 0.161 0.000 0.780 346 P CB 0.588 32.294 31.700 0.009 0.000 0.901 347 Q N 1.307 121.107 119.800 -0.001 0.000 2.400 347 Q HA 0.335 4.675 4.340 -0.000 0.000 0.255 347 Q C -0.792 174.912 176.000 -0.492 0.000 1.008 347 Q CA -0.583 55.078 55.803 -0.237 0.000 0.841 347 Q CB 1.323 30.028 28.738 -0.054 0.000 1.220 347 Q HN 0.176 nan 8.270 nan 0.000 0.474 348 V N 4.810 124.373 119.914 -0.585 0.000 2.294 348 V HA 0.326 4.446 4.120 -0.000 0.000 0.272 348 V C -0.867 174.891 176.094 -0.559 0.000 1.027 348 V CA -0.680 61.340 62.300 -0.467 0.000 0.823 348 V CB -0.391 31.254 31.823 -0.296 0.000 1.030 348 V HN 0.492 nan 8.190 nan 0.000 0.457 349 Y N 1.775 122.070 120.300 -0.008 0.000 2.377 349 Y HA 0.652 5.202 4.550 -0.000 0.000 0.339 349 Y C 0.799 176.724 175.900 0.042 0.000 1.011 349 Y CA -1.028 57.082 58.100 0.017 0.000 1.093 349 Y CB 1.549 40.027 38.460 0.030 0.000 1.201 349 Y HN 0.507 nan 8.280 nan 0.000 0.455 350 T N 4.085 118.753 114.554 0.190 0.000 2.771 350 T HA 0.651 5.001 4.350 -0.000 0.000 0.281 350 T C -0.510 174.322 174.700 0.221 0.000 0.982 350 T CA -0.753 61.460 62.100 0.188 0.000 0.978 350 T CB 0.658 69.613 68.868 0.144 0.000 0.930 350 T HN 0.436 nan 8.240 nan 0.000 0.447 351 L N 4.692 126.051 121.223 0.226 0.000 2.325 351 L HA 0.448 4.788 4.340 -0.000 0.000 0.281 351 L C -2.306 174.617 176.870 0.090 0.000 1.004 351 L CA -2.576 52.361 54.840 0.163 0.000 0.823 351 L CB 1.711 43.865 42.059 0.159 0.000 1.236 351 L HN 0.344 nan 8.230 nan 0.000 0.415 352 P HA 0.133 nan 4.420 nan 0.000 0.269 352 P C -2.475 174.700 177.300 -0.208 0.000 1.215 352 P CA -1.108 61.930 63.100 -0.103 0.000 0.780 352 P CB -0.514 31.239 31.700 0.088 0.000 0.898 353 P HA -0.004 nan 4.420 nan 0.000 0.267 353 P C 0.068 177.270 177.300 -0.162 0.000 1.200 353 P CA 0.182 63.086 63.100 -0.327 0.000 0.772 353 P CB 0.041 31.460 31.700 -0.469 0.000 0.855 354 S N 2.137 117.769 115.700 -0.112 0.000 2.592 354 S HA 0.201 4.671 4.470 -0.000 0.000 0.271 354 S C 1.237 175.812 174.600 -0.042 0.000 1.326 354 S CA -0.555 57.610 58.200 -0.058 0.000 1.024 354 S CB 0.883 64.054 63.200 -0.048 0.000 0.921 354 S HN 0.323 nan 8.310 nan 0.000 0.527 355 R N 1.418 121.910 120.500 -0.012 0.000 2.096 355 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 355 R C 1.927 178.225 176.300 -0.004 0.000 1.127 355 R CA 1.795 57.898 56.100 0.005 0.000 0.968 355 R CB -0.422 29.888 30.300 0.017 0.000 0.861 355 R HN 0.782 nan 8.270 nan 0.000 0.440 356 E N 0.523 120.715 120.200 -0.013 0.000 2.333 356 E HA -0.195 4.155 4.350 -0.000 0.000 0.198 356 E C 1.553 178.137 176.600 -0.027 0.000 1.007 356 E CA 0.747 57.136 56.400 -0.017 0.000 0.845 356 E CB 0.064 29.752 29.700 -0.020 0.000 0.766 356 E HN 0.431 nan 8.360 nan 0.000 0.507 357 E N 0.131 120.307 120.200 -0.039 0.000 2.452 357 E HA 0.040 4.390 4.350 -0.000 0.000 0.197 357 E C 1.460 178.031 176.600 -0.048 0.000 1.022 357 E CA -0.084 56.282 56.400 -0.057 0.000 0.890 357 E CB 0.271 29.917 29.700 -0.091 0.000 0.918 357 E HN 0.196 nan 8.360 nan 0.000 0.496 358 M N 0.591 120.175 119.600 -0.026 0.000 2.682 358 M HA -0.010 4.470 4.480 -0.000 0.000 0.235 358 M C 1.687 177.992 176.300 0.007 0.000 1.114 358 M CA 0.854 56.155 55.300 0.002 0.000 1.053 358 M CB 0.127 32.750 32.600 0.038 0.000 1.599 358 M HN 0.059 nan 8.290 nan 0.000 0.520 359 T N -2.841 111.710 114.554 -0.005 0.000 3.081 359 T HA 0.142 4.492 4.350 -0.000 0.000 0.250 359 T C 0.811 175.506 174.700 -0.008 0.000 1.100 359 T CA -0.082 62.016 62.100 -0.003 0.000 1.038 359 T CB 0.298 69.163 68.868 -0.005 0.000 0.962 359 T HN 0.039 nan 8.240 nan 0.000 0.516 360 K N 3.081 123.472 120.400 -0.016 0.000 2.098 360 K HA 0.270 4.590 4.320 -0.000 0.000 0.258 360 K C 0.490 177.082 176.600 -0.013 0.000 0.973 360 K CA -0.464 55.811 56.287 -0.021 0.000 0.898 360 K CB 1.022 33.500 32.500 -0.038 0.000 1.057 360 K HN 0.345 nan 8.250 nan 0.000 0.447 361 N N 1.240 119.934 118.700 -0.010 0.000 2.273 361 N HA -0.023 4.717 4.740 -0.000 0.000 0.231 361 N C -0.763 174.744 175.510 -0.006 0.000 1.134 361 N CA -0.110 52.941 53.050 0.001 0.000 0.856 361 N CB 0.739 39.232 38.487 0.009 0.000 1.068 361 N HN 0.435 nan 8.380 nan 0.000 0.510 362 Q N 0.892 120.676 119.800 -0.027 0.000 2.304 362 Q HA 0.401 4.741 4.340 -0.000 0.000 0.270 362 Q C -0.593 175.357 176.000 -0.084 0.000 1.035 362 Q CA -0.938 54.836 55.803 -0.048 0.000 0.781 362 Q CB 3.068 31.773 28.738 -0.054 0.000 1.261 362 Q HN 0.192 nan 8.270 nan 0.000 0.444 363 V N -0.838 119.005 119.914 -0.119 0.000 3.177 363 V HA 0.861 4.981 4.120 -0.000 0.000 0.319 363 V C -0.222 175.716 176.094 -0.260 0.000 1.125 363 V CA -0.756 61.428 62.300 -0.194 0.000 1.029 363 V CB 1.883 33.553 31.823 -0.255 0.000 1.119 363 V HN 0.797 nan 8.190 nan 0.000 0.452 364 S N 1.445 116.968 115.700 -0.295 0.000 2.500 364 S HA 0.809 5.279 4.470 -0.000 0.000 0.301 364 S C -0.855 173.517 174.600 -0.380 0.000 1.092 364 S CA -0.764 57.249 58.200 -0.313 0.000 1.030 364 S CB 1.163 64.233 63.200 -0.217 0.000 1.031 364 S HN 0.791 nan 8.310 nan 0.000 0.483 365 L N 2.460 123.422 121.223 -0.435 0.000 2.307 365 L HA 0.612 4.952 4.340 -0.000 0.000 0.284 365 L C -0.381 176.395 176.870 -0.158 0.000 1.023 365 L CA -0.572 54.038 54.840 -0.383 0.000 0.810 365 L CB 2.007 43.716 42.059 -0.584 0.000 1.231 365 L HN 0.714 nan 8.230 nan 0.000 0.423 366 T N 0.875 115.504 114.554 0.125 0.000 2.809 366 T HA 0.339 4.689 4.350 -0.000 0.000 0.284 366 T C -0.476 174.503 174.700 0.465 0.000 0.992 366 T CA -0.533 61.739 62.100 0.285 0.000 0.957 366 T CB 1.172 70.159 68.868 0.198 0.000 0.942 366 T HN 0.739 nan 8.240 nan 0.000 0.439 367 c N 4.947 123.876 118.600 0.549 0.000 2.281 367 c HA 0.771 5.341 4.570 -0.000 0.000 0.323 367 c C 0.137 174.357 174.090 0.217 0.000 1.270 367 c CA -1.212 55.303 56.329 0.311 0.000 1.559 367 c CB -1.114 41.428 42.510 0.052 0.000 2.239 367 c HN 1.033 nan 8.230 nan 0.000 0.488 368 L N 5.768 127.081 121.223 0.149 0.000 2.315 368 L HA 0.609 4.949 4.340 -0.000 0.000 0.283 368 L C -0.540 176.330 176.870 -0.000 0.000 1.089 368 L CA 0.132 54.928 54.840 -0.073 0.000 0.833 368 L CB 0.809 42.898 42.059 0.050 0.000 1.170 368 L HN 0.742 nan 8.230 nan 0.000 0.442 369 V N 5.991 125.908 119.914 0.005 0.000 2.350 369 V HA 0.408 4.528 4.120 -0.000 0.000 0.285 369 V C -0.176 176.108 176.094 0.316 0.000 1.014 369 V CA -0.650 61.710 62.300 0.100 0.000 0.831 369 V CB 1.227 33.078 31.823 0.045 0.000 1.000 369 V HN 0.826 nan 8.190 nan 0.000 0.433 370 K N 2.289 122.842 120.400 0.256 0.000 2.352 370 K HA 0.845 5.165 4.320 -0.000 0.000 0.240 370 K C 0.628 177.340 176.600 0.187 0.000 1.017 370 K CA -0.328 56.087 56.287 0.213 0.000 0.851 370 K CB 1.887 34.459 32.500 0.120 0.000 1.261 370 K HN 0.933 nan 8.250 nan 0.000 0.451 371 G N 1.039 109.848 108.800 0.015 0.000 2.305 371 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.287 371 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.287 371 G C -0.393 174.593 174.900 0.143 0.000 1.036 371 G CA 0.795 45.916 45.100 0.035 0.000 0.887 371 G HN 0.581 nan 8.290 nan 0.000 0.505 372 F N -2.004 118.009 119.950 0.105 0.000 2.450 372 F HA 0.888 5.415 4.527 -0.000 0.000 0.328 372 F C -0.155 175.789 175.800 0.241 0.000 1.068 372 F CA -2.562 55.472 58.000 0.056 0.000 1.007 372 F CB 1.274 40.110 39.000 -0.275 0.000 1.251 372 F HN 0.147 nan 8.300 nan 0.000 0.492 373 Y N 1.413 121.927 120.300 0.356 0.000 2.424 373 Y HA 0.431 4.981 4.550 -0.000 0.000 0.323 373 Y C -2.960 173.211 175.900 0.452 0.000 1.174 373 Y CA -2.273 56.043 58.100 0.360 0.000 1.060 373 Y CB 2.104 40.722 38.460 0.262 0.000 1.314 373 Y HN 0.438 nan 8.280 nan 0.000 0.439 374 P HA 0.158 nan 4.420 nan 0.000 0.286 374 P C 0.389 177.597 177.300 -0.153 0.000 1.293 374 P CA 0.205 62.968 63.100 -0.563 0.000 0.770 374 P CB 0.717 32.143 31.700 -0.458 0.000 1.206 375 S N -2.238 113.207 115.700 -0.426 0.000 2.500 375 S HA -0.095 4.375 4.470 -0.000 0.000 0.239 375 S C 0.404 174.895 174.600 -0.181 0.000 0.989 375 S CA 0.678 58.565 58.200 -0.522 0.000 0.951 375 S CB -1.128 61.404 63.200 -1.112 0.000 0.759 375 S HN 0.363 nan 8.310 nan 0.000 0.523 376 D N 1.926 122.257 120.400 -0.116 0.000 2.429 376 D HA 0.343 4.983 4.640 -0.000 0.000 0.253 376 D C -0.284 176.020 176.300 0.007 0.000 1.294 376 D CA 0.438 54.417 54.000 -0.034 0.000 1.063 376 D CB -0.039 40.779 40.800 0.031 0.000 1.096 376 D HN 0.436 nan 8.370 nan 0.000 0.516 377 I N -0.006 120.485 120.570 -0.132 0.000 3.145 377 I HA 0.632 4.802 4.170 -0.000 0.000 0.313 377 I C -1.401 174.624 176.117 -0.152 0.000 1.122 377 I CA -1.120 60.047 61.300 -0.223 0.000 0.987 377 I CB 2.037 39.618 38.000 -0.697 0.000 1.236 377 I HN 0.196 nan 8.210 nan 0.000 0.453 378 A N 4.903 127.639 122.820 -0.139 0.000 2.476 378 A HA 0.640 4.960 4.320 -0.000 0.000 0.280 378 A C -1.556 175.966 177.584 -0.103 0.000 1.081 378 A CA -0.379 51.608 52.037 -0.082 0.000 0.753 378 A CB 1.037 20.018 19.000 -0.032 0.000 1.248 378 A HN 0.313 nan 8.150 nan 0.000 0.424 379 V N 1.972 121.824 119.914 -0.104 0.000 2.532 379 V HA 0.656 4.776 4.120 -0.000 0.000 0.295 379 V C 0.103 176.098 176.094 -0.165 0.000 1.041 379 V CA -0.331 61.874 62.300 -0.158 0.000 0.926 379 V CB 1.434 33.169 31.823 -0.146 0.000 0.992 379 V HN 0.970 nan 8.190 nan 0.000 0.457 380 E N 1.513 121.539 120.200 -0.290 0.000 2.408 380 E HA 0.493 4.843 4.350 -0.000 0.000 0.275 380 E C -1.880 174.437 176.600 -0.471 0.000 0.935 380 E CA -0.633 55.520 56.400 -0.412 0.000 0.775 380 E CB 2.428 32.077 29.700 -0.084 0.000 1.277 380 E HN 0.597 nan 8.360 nan 0.000 0.455 381 W N 0.892 121.859 121.300 -0.554 0.000 2.627 381 W HA 0.419 5.079 4.660 -0.000 0.000 0.339 381 W C -0.210 176.320 176.519 0.018 0.000 1.058 381 W CA -0.212 57.016 57.345 -0.194 0.000 1.223 381 W CB 1.559 30.928 29.460 -0.152 0.000 1.389 381 W HN 0.323 nan 8.180 nan 0.000 0.541 382 E N 0.830 121.236 120.200 0.343 0.000 2.312 382 E HA 0.439 4.789 4.350 -0.000 0.000 0.267 382 E C -1.263 175.563 176.600 0.376 0.000 0.894 382 E CA -1.082 55.492 56.400 0.290 0.000 0.773 382 E CB 2.315 32.110 29.700 0.159 0.000 1.241 382 E HN 0.109 nan 8.360 nan 0.000 0.432 383 S N 2.087 117.945 115.700 0.264 0.000 2.438 383 S HA 0.216 4.686 4.470 -0.000 0.000 0.316 383 S C 0.488 175.064 174.600 -0.041 0.000 1.084 383 S CA -0.225 58.032 58.200 0.095 0.000 1.107 383 S CB 0.020 63.319 63.200 0.165 0.000 0.981 383 S HN 0.705 nan 8.310 nan 0.000 0.466 384 N N 3.411 122.011 118.700 -0.166 0.000 2.289 384 N HA -0.224 4.516 4.740 -0.000 0.000 0.225 384 N C 0.774 176.256 175.510 -0.046 0.000 0.871 384 N CA 2.331 55.303 53.050 -0.130 0.000 2.759 384 N CB -1.400 37.016 38.487 -0.119 0.000 0.818 384 N HN 0.898 nan 8.380 nan 0.000 0.471 385 G N -0.318 108.477 108.800 -0.008 0.000 4.449 385 G HA2 0.167 4.127 3.960 -0.000 0.000 0.195 385 G HA3 0.167 4.127 3.960 -0.000 0.000 0.195 385 G C -0.328 174.594 174.900 0.035 0.000 0.806 385 G CA -0.130 44.978 45.100 0.015 0.000 0.774 385 G HN 0.270 nan 8.290 nan 0.000 0.508 386 Q N 0.432 120.263 119.800 0.051 0.000 2.421 386 Q HA 0.447 4.787 4.340 -0.000 0.000 0.280 386 Q C -2.833 173.232 176.000 0.109 0.000 1.085 386 Q CA -2.220 53.623 55.803 0.067 0.000 0.807 386 Q CB 3.103 31.869 28.738 0.048 0.000 1.405 386 Q HN -0.039 nan 8.270 nan 0.000 0.419 387 P HA -0.062 nan 4.420 nan 0.000 0.262 387 P C -0.907 176.508 177.300 0.192 0.000 1.182 387 P CA 0.279 63.473 63.100 0.157 0.000 0.761 387 P CB 0.515 32.295 31.700 0.133 0.000 0.795 388 E N 2.174 122.536 120.200 0.270 0.000 2.133 388 E HA 0.193 4.543 4.350 -0.000 0.000 0.274 388 E C 0.284 177.082 176.600 0.330 0.000 0.930 388 E CA -0.237 56.337 56.400 0.291 0.000 0.770 388 E CB 0.107 30.022 29.700 0.357 0.000 1.104 388 E HN 0.272 nan 8.360 nan 0.000 0.403 389 N N 3.006 121.819 118.700 0.188 0.000 2.336 389 N HA 0.048 4.787 4.740 -0.000 0.000 0.189 389 N C -0.113 175.380 175.510 -0.028 0.000 1.113 389 N CA -0.000 53.098 53.050 0.081 0.000 0.858 389 N CB 0.197 38.702 38.487 0.031 0.000 0.970 389 N HN 0.372 nan 8.380 nan 0.000 0.471 390 N N 0.650 119.384 118.700 0.057 0.000 2.575 390 N HA 0.051 4.791 4.740 -0.000 0.000 0.275 390 N C -1.297 174.201 175.510 -0.020 0.000 1.202 390 N CA -0.266 52.773 53.050 -0.019 0.000 0.945 390 N CB 0.180 38.659 38.487 -0.014 0.000 1.247 390 N HN 0.314 nan 8.380 nan 0.000 0.510 391 Y N -1.735 118.533 120.300 -0.052 0.000 2.562 391 Y HA 0.674 5.224 4.550 -0.000 0.000 0.343 391 Y C -0.977 174.914 175.900 -0.015 0.000 1.025 391 Y CA -1.302 56.749 58.100 -0.082 0.000 1.082 391 Y CB 1.114 39.550 38.460 -0.040 0.000 1.264 391 Y HN -0.302 nan 8.280 nan 0.000 0.478 392 K N 2.452 122.934 120.400 0.136 0.000 2.463 392 K HA 0.421 4.741 4.320 -0.000 0.000 0.255 392 K C -1.313 175.422 176.600 0.225 0.000 0.942 392 K CA -0.649 55.699 56.287 0.101 0.000 0.814 392 K CB 1.953 34.468 32.500 0.026 0.000 1.122 392 K HN 0.896 nan 8.250 nan 0.000 0.425 393 T N 1.791 116.486 114.554 0.235 0.000 2.794 393 T HA 0.252 4.602 4.350 -0.000 0.000 0.280 393 T C 0.172 174.956 174.700 0.139 0.000 0.987 393 T CA -0.487 61.751 62.100 0.229 0.000 0.993 393 T CB 1.101 70.119 68.868 0.250 0.000 0.939 393 T HN 0.613 nan 8.240 nan 0.000 0.449 394 T N 2.336 116.975 114.554 0.141 0.000 2.913 394 T HA 0.406 4.756 4.350 -0.000 0.000 0.297 394 T C -2.567 172.170 174.700 0.061 0.000 1.029 394 T CA -1.836 60.320 62.100 0.092 0.000 1.104 394 T CB 0.249 69.181 68.868 0.108 0.000 0.964 394 T HN 0.176 nan 8.240 nan 0.000 0.532 395 P HA 0.188 nan 4.420 nan 0.000 0.265 395 P C -2.534 174.762 177.300 -0.006 0.000 1.187 395 P CA -1.252 61.855 63.100 0.012 0.000 0.766 395 P CB -0.816 30.888 31.700 0.006 0.000 0.820 396 P HA 0.010 nan 4.420 nan 0.000 0.267 396 P C -0.534 176.841 177.300 0.124 0.000 1.209 396 P CA 0.281 63.429 63.100 0.080 0.000 0.763 396 P CB 0.150 31.881 31.700 0.053 0.000 0.816 397 V N 2.335 122.224 119.914 -0.042 0.000 2.656 397 V HA 0.572 4.692 4.120 -0.000 0.000 0.307 397 V C -0.118 175.914 176.094 -0.104 0.000 1.051 397 V CA -1.555 60.722 62.300 -0.037 0.000 0.893 397 V CB 1.407 33.108 31.823 -0.203 0.000 0.999 397 V HN 0.370 nan 8.190 nan 0.000 0.426 398 L N 1.069 122.182 121.223 -0.182 0.000 2.361 398 L HA 0.695 5.035 4.340 -0.000 0.000 0.278 398 L C 0.091 176.868 176.870 -0.156 0.000 1.113 398 L CA 0.384 54.904 54.840 -0.532 0.000 0.849 398 L CB 0.210 41.729 42.059 -0.901 0.000 1.155 398 L HN 0.743 nan 8.230 nan 0.000 0.452 399 D N 2.109 122.443 120.400 -0.110 0.000 2.411 399 D HA 0.232 4.872 4.640 -0.000 0.000 0.251 399 D C 1.038 177.290 176.300 -0.080 0.000 1.201 399 D CA -0.168 53.831 54.000 -0.002 0.000 0.996 399 D CB 1.753 42.547 40.800 -0.008 0.000 1.101 399 D HN 0.701 nan 8.370 nan 0.000 0.504 400 S N 0.180 115.842 115.700 -0.064 0.000 2.387 400 S HA -0.227 4.243 4.470 -0.000 0.000 0.230 400 S C 1.337 175.892 174.600 -0.075 0.000 1.035 400 S CA 1.434 59.596 58.200 -0.063 0.000 1.014 400 S CB -0.336 62.829 63.200 -0.058 0.000 0.836 400 S HN 0.636 nan 8.310 nan 0.000 0.466 401 D N 0.712 121.061 120.400 -0.084 0.000 2.190 401 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 401 D C 1.433 177.674 176.300 -0.098 0.000 0.992 401 D CA 1.506 55.457 54.000 -0.082 0.000 0.854 401 D CB -0.545 40.209 40.800 -0.078 0.000 0.936 401 D HN 0.498 nan 8.370 nan 0.000 0.462 402 G N -1.245 107.477 108.800 -0.131 0.000 2.132 402 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.234 402 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.234 402 G C 0.370 175.173 174.900 -0.161 0.000 0.989 402 G CA 0.491 45.498 45.100 -0.155 0.000 0.676 402 G HN 0.426 nan 8.290 nan 0.000 0.522 403 S N -1.153 114.447 115.700 -0.168 0.000 2.767 403 S HA 0.894 5.364 4.470 -0.000 0.000 0.300 403 S C -0.391 173.981 174.600 -0.379 0.000 1.123 403 S CA -0.514 57.611 58.200 -0.126 0.000 0.992 403 S CB 1.114 64.262 63.200 -0.086 0.000 1.138 403 S HN 0.274 nan 8.310 nan 0.000 0.550 404 F N 1.225 120.961 119.950 -0.357 0.000 2.523 404 F HA 0.701 5.228 4.527 -0.000 0.000 0.329 404 F C -0.216 175.035 175.800 -0.916 0.000 1.061 404 F CA -0.783 56.844 58.000 -0.621 0.000 0.967 404 F CB 1.371 39.951 39.000 -0.700 0.000 1.218 404 F HN 0.566 nan 8.300 nan 0.000 0.480 405 F N 1.655 121.335 119.950 -0.449 0.000 2.643 405 F HA 0.892 5.419 4.527 -0.000 0.000 0.314 405 F C -2.049 173.789 175.800 0.063 0.000 1.096 405 F CA -1.556 56.281 58.000 -0.271 0.000 0.953 405 F CB 1.322 40.223 39.000 -0.165 0.000 1.345 405 F HN 0.381 nan 8.300 nan 0.000 0.468 406 L N 0.002 121.290 121.223 0.109 0.000 2.600 406 L HA 0.759 5.099 4.340 -0.000 0.000 0.257 406 L C -2.284 174.596 176.870 0.018 0.000 1.048 406 L CA -1.335 53.520 54.840 0.024 0.000 0.869 406 L CB 1.626 43.763 42.059 0.131 0.000 1.482 406 L HN 0.746 nan 8.230 nan 0.000 0.408 407 Y N -0.686 119.725 120.300 0.185 0.000 2.499 407 Y HA 0.792 5.342 4.550 -0.000 0.000 0.347 407 Y C -0.058 175.952 175.900 0.183 0.000 0.987 407 Y CA -0.494 57.729 58.100 0.205 0.000 1.044 407 Y CB 2.598 41.175 38.460 0.194 0.000 1.245 407 Y HN 0.772 nan 8.280 nan 0.000 0.461 408 S N 2.596 118.539 115.700 0.405 0.000 2.594 408 S HA 0.417 4.887 4.470 -0.000 0.000 0.296 408 S C -1.373 173.461 174.600 0.391 0.000 1.124 408 S CA -0.843 57.596 58.200 0.399 0.000 1.011 408 S CB 0.563 64.016 63.200 0.421 0.000 1.016 408 S HN 0.597 nan 8.310 nan 0.000 0.485 409 K N 4.637 125.155 120.400 0.197 0.000 2.389 409 K HA 0.422 4.742 4.320 -0.000 0.000 0.261 409 K C -1.254 175.205 176.600 -0.234 0.000 1.014 409 K CA -0.732 55.546 56.287 -0.015 0.000 0.920 409 K CB 0.716 33.207 32.500 -0.014 0.000 1.149 409 K HN 0.495 nan 8.250 nan 0.000 0.444 410 L N 4.554 125.399 121.223 -0.629 0.000 2.283 410 L HA 0.242 4.582 4.340 -0.000 0.000 0.287 410 L C -0.755 175.798 176.870 -0.528 0.000 1.073 410 L CA 0.434 54.789 54.840 -0.809 0.000 0.822 410 L CB 1.012 42.067 42.059 -1.672 0.000 1.186 410 L HN 0.532 nan 8.230 nan 0.000 0.436 411 T N 5.427 119.782 114.554 -0.332 0.000 2.727 411 T HA 0.491 4.841 4.350 -0.000 0.000 0.298 411 T C 0.125 174.682 174.700 -0.238 0.000 0.942 411 T CA -0.381 61.563 62.100 -0.261 0.000 0.997 411 T CB 0.525 69.293 68.868 -0.167 0.000 0.917 411 T HN 0.492 nan 8.240 nan 0.000 0.487 412 V N 0.417 120.165 119.914 -0.276 0.000 3.177 412 V HA 0.701 4.821 4.120 -0.000 0.000 0.319 412 V C -0.284 175.760 176.094 -0.082 0.000 1.125 412 V CA -1.303 60.884 62.300 -0.188 0.000 1.029 412 V CB 1.752 33.376 31.823 -0.333 0.000 1.119 412 V HN 0.581 nan 8.190 nan 0.000 0.452 413 D N 0.465 120.869 120.400 0.006 0.000 2.304 413 D HA 0.208 4.848 4.640 -0.000 0.000 0.250 413 D C 1.068 177.417 176.300 0.082 0.000 1.107 413 D CA 0.156 54.178 54.000 0.036 0.000 0.885 413 D CB 1.616 42.451 40.800 0.059 0.000 1.192 413 D HN 0.790 nan 8.370 nan 0.000 0.436 414 K N 1.745 122.183 120.400 0.063 0.000 2.074 414 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 414 K C 1.728 178.424 176.600 0.160 0.000 1.048 414 K CA 1.875 58.224 56.287 0.104 0.000 0.926 414 K CB -0.140 32.397 32.500 0.062 0.000 0.713 414 K HN 0.513 nan 8.250 nan 0.000 0.444 415 S N 0.381 116.151 115.700 0.117 0.000 2.368 415 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 415 S C 2.022 176.707 174.600 0.141 0.000 1.030 415 S CA 0.631 58.897 58.200 0.109 0.000 0.999 415 S CB -0.325 62.921 63.200 0.076 0.000 0.844 415 S HN 0.275 nan 8.310 nan 0.000 0.459 416 R N 0.052 120.660 120.500 0.179 0.000 2.148 416 R HA 0.041 4.381 4.340 -0.000 0.000 0.227 416 R C 1.947 178.473 176.300 0.377 0.000 1.103 416 R CA 0.997 57.246 56.100 0.249 0.000 0.983 416 R CB -0.782 29.688 30.300 0.284 0.000 0.874 416 R HN 0.793 nan 8.270 nan 0.000 0.451 417 W N 1.328 122.727 121.300 0.166 0.000 2.480 417 W HA -0.083 4.577 4.660 0.000 0.000 0.299 417 W C 1.258 177.859 176.519 0.137 0.000 1.187 417 W CA 0.610 58.066 57.345 0.185 0.000 1.347 417 W CB 0.070 29.567 29.460 0.061 0.000 1.121 417 W HN 0.095 nan 8.180 nan 0.000 0.533 418 Q N 0.456 120.336 119.800 0.134 0.000 2.364 418 Q HA -0.199 4.141 4.340 -0.000 0.000 0.209 418 Q C 1.573 177.545 176.000 -0.046 0.000 0.977 418 Q CA 1.106 56.923 55.803 0.023 0.000 0.885 418 Q CB -0.253 28.544 28.738 0.099 0.000 0.941 418 Q HN 0.524 nan 8.270 nan 0.000 0.464 419 Q N -0.480 119.304 119.800 -0.026 0.000 2.253 419 Q HA 0.120 4.460 4.340 -0.000 0.000 0.210 419 Q C 0.501 176.443 176.000 -0.097 0.000 0.907 419 Q CA 0.176 55.956 55.803 -0.040 0.000 0.948 419 Q CB 0.303 29.039 28.738 -0.002 0.000 1.033 419 Q HN 0.442 nan 8.270 nan 0.000 0.471 420 G N 2.044 110.731 108.800 -0.188 0.000 2.305 420 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.287 420 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.287 420 G C -0.214 174.556 174.900 -0.216 0.000 1.036 420 G CA 0.491 45.444 45.100 -0.245 0.000 0.887 420 G HN 0.484 nan 8.290 nan 0.000 0.505 421 N N -0.938 117.639 118.700 -0.204 0.000 2.514 421 N HA 0.412 5.152 4.740 -0.000 0.000 0.277 421 N C 0.522 175.815 175.510 -0.362 0.000 1.126 421 N CA -0.438 52.465 53.050 -0.246 0.000 0.978 421 N CB 0.904 39.267 38.487 -0.208 0.000 1.106 421 N HN 0.064 nan 8.380 nan 0.000 0.461 422 V N 4.580 124.280 119.914 -0.357 0.000 2.508 422 V HA 0.221 4.341 4.120 -0.000 0.000 0.281 422 V C -0.405 175.429 176.094 -0.434 0.000 1.041 422 V CA 0.272 62.421 62.300 -0.252 0.000 1.016 422 V CB -0.539 31.210 31.823 -0.123 0.000 0.984 422 V HN 0.523 nan 8.190 nan 0.000 0.478 423 F N 2.827 122.903 119.950 0.210 0.000 2.575 423 F HA 0.739 5.266 4.527 -0.000 0.000 0.330 423 F C 0.369 176.340 175.800 0.284 0.000 1.056 423 F CA -0.553 57.650 58.000 0.338 0.000 0.964 423 F CB 2.137 41.454 39.000 0.528 0.000 1.258 423 F HN 0.384 nan 8.300 nan 0.000 0.484 424 S N 0.623 116.594 115.700 0.452 0.000 2.562 424 S HA 0.453 4.923 4.470 -0.000 0.000 0.274 424 S C -1.359 172.990 174.600 -0.419 0.000 1.160 424 S CA -0.832 57.383 58.200 0.025 0.000 0.933 424 S CB 0.633 63.853 63.200 0.033 0.000 1.100 424 S HN 0.999 nan 8.310 nan 0.000 0.468 425 c N 3.940 122.050 118.600 -0.817 0.000 2.295 425 c HA 0.877 5.447 4.570 -0.000 0.000 0.331 425 c C 0.056 173.811 174.090 -0.558 0.000 1.280 425 c CA -0.338 55.358 56.329 -1.056 0.000 1.746 425 c CB -0.123 41.447 42.510 -1.567 0.000 2.328 425 c HN 0.722 nan 8.230 nan 0.000 0.521 426 S N 4.264 119.693 115.700 -0.453 0.000 2.532 426 S HA 0.464 4.934 4.470 -0.000 0.000 0.318 426 S C -0.214 174.170 174.600 -0.360 0.000 1.083 426 S CA -0.410 57.583 58.200 -0.345 0.000 1.131 426 S CB 0.786 63.948 63.200 -0.064 0.000 0.973 426 S HN 0.770 nan 8.310 nan 0.000 0.468 427 V N 4.986 124.635 119.914 -0.442 0.000 2.439 427 V HA 0.445 4.565 4.120 -0.000 0.000 0.282 427 V C -0.100 175.821 176.094 -0.289 0.000 1.039 427 V CA -0.357 61.745 62.300 -0.330 0.000 0.913 427 V CB 1.192 32.832 31.823 -0.305 0.000 0.983 427 V HN 0.819 nan 8.190 nan 0.000 0.460 428 M N 5.380 124.894 119.600 -0.144 0.000 2.085 428 M HA 0.517 4.997 4.480 -0.000 0.000 0.309 428 M C -0.990 175.307 176.300 -0.005 0.000 0.947 428 M CA -0.246 55.041 55.300 -0.021 0.000 0.918 428 M CB 1.273 33.912 32.600 0.066 0.000 1.504 428 M HN 0.809 nan 8.290 nan 0.000 0.420 429 H N 0.514 119.518 119.070 -0.110 0.000 2.974 429 H HA 0.194 4.750 4.556 -0.000 0.000 0.366 429 H C 0.368 175.657 175.328 -0.066 0.000 1.155 429 H CA -0.467 55.498 56.048 -0.138 0.000 1.186 429 H CB 1.614 31.261 29.762 -0.192 0.000 1.799 429 H HN 0.788 nan 8.280 nan 0.000 0.541 430 E N 3.115 122.865 120.200 -0.750 0.000 2.172 430 E HA -0.286 4.064 4.350 -0.000 0.000 0.213 430 E C 0.688 177.161 176.600 -0.213 0.000 1.051 430 E CA 1.899 57.926 56.400 -0.621 0.000 0.860 430 E CB -0.137 29.174 29.700 -0.647 0.000 0.755 430 E HN 0.599 nan 8.360 nan 0.000 0.462 431 A N 0.567 123.160 122.820 -0.378 0.000 2.411 431 A HA 0.275 4.595 4.320 -0.000 0.000 0.251 431 A C 0.396 178.050 177.584 0.116 0.000 1.317 431 A CA -0.194 51.849 52.037 0.010 0.000 0.904 431 A CB -0.051 19.024 19.000 0.125 0.000 0.993 431 A HN 0.134 nan 8.150 nan 0.000 0.504 432 L N -2.079 119.222 121.223 0.130 0.000 2.358 432 L HA 0.321 4.661 4.340 -0.000 0.000 0.268 432 L C 1.786 178.769 176.870 0.188 0.000 1.032 432 L CA -1.019 53.905 54.840 0.139 0.000 0.805 432 L CB 0.559 42.675 42.059 0.095 0.000 1.253 432 L HN 0.423 nan 8.230 nan 0.000 0.452 433 H N 1.217 120.309 119.070 0.036 0.000 2.325 433 H HA -0.168 4.388 4.556 -0.000 0.000 0.293 433 H C 0.577 175.906 175.328 0.001 0.000 1.106 433 H CA 1.975 58.035 56.048 0.020 0.000 1.247 433 H CB 0.266 30.039 29.762 0.019 0.000 1.359 433 H HN 0.449 nan 8.280 nan 0.000 0.488 434 N N -1.287 117.427 118.700 0.022 0.000 2.588 434 N HA 0.050 4.790 4.740 -0.000 0.000 0.298 434 N C -0.861 174.640 175.510 -0.015 0.000 1.718 434 N CA 0.106 53.082 53.050 -0.122 0.000 0.888 434 N CB 0.480 38.884 38.487 -0.139 0.000 1.389 434 N HN 0.519 nan 8.380 nan 0.000 0.491 435 H N -1.252 117.852 119.070 0.057 0.000 3.366 435 H HA -0.264 4.292 4.556 -0.000 0.000 0.233 435 H C -0.895 174.503 175.328 0.116 0.000 1.102 435 H CA 1.005 57.086 56.048 0.055 0.000 1.184 435 H CB -0.960 28.828 29.762 0.045 0.000 1.216 435 H HN 0.458 nan 8.280 nan 0.000 0.317 436 Y N 0.332 120.691 120.300 0.098 0.000 2.492 436 Y HA 0.523 5.073 4.550 -0.000 0.000 0.346 436 Y C -0.685 175.235 175.900 0.033 0.000 0.997 436 Y CA -0.076 58.049 58.100 0.042 0.000 1.025 436 Y CB 1.972 40.442 38.460 0.016 0.000 1.263 436 Y HN 0.081 nan 8.280 nan 0.000 0.454 437 T N 4.413 118.504 114.554 -0.772 0.000 2.821 437 T HA 0.444 4.794 4.350 -0.000 0.000 0.306 437 T C -1.758 172.502 174.700 -0.734 0.000 1.313 437 T CA -0.993 60.780 62.100 -0.545 0.000 1.012 437 T CB 2.167 70.876 68.868 -0.265 0.000 1.298 437 T HN 0.609 nan 8.240 nan 0.000 0.502 438 Q N 0.484 120.056 119.800 -0.380 0.000 2.320 438 Q HA 0.514 4.854 4.340 -0.000 0.000 0.272 438 Q C -1.951 173.945 176.000 -0.173 0.000 1.023 438 Q CA -0.763 54.870 55.803 -0.283 0.000 0.855 438 Q CB 1.719 30.378 28.738 -0.133 0.000 1.367 438 Q HN 0.390 nan 8.270 nan 0.000 0.406 439 K N 1.563 121.849 120.400 -0.190 0.000 2.443 439 K HA 0.419 4.739 4.320 -0.000 0.000 0.252 439 K C -1.482 175.060 176.600 -0.096 0.000 0.933 439 K CA -0.417 55.793 56.287 -0.127 0.000 0.792 439 K CB 2.322 34.738 32.500 -0.141 0.000 1.185 439 K HN 0.605 nan 8.250 nan 0.000 0.425 440 S N 3.800 119.494 115.700 -0.009 0.000 2.462 440 S HA 0.473 4.943 4.470 -0.000 0.000 0.294 440 S C -0.556 174.136 174.600 0.153 0.000 1.144 440 S CA -0.733 57.505 58.200 0.064 0.000 1.088 440 S CB 0.494 63.729 63.200 0.058 0.000 1.009 440 S HN 0.517 nan 8.310 nan 0.000 0.484 441 L N 4.778 126.170 121.223 0.282 0.000 2.276 441 L HA 0.533 4.873 4.340 -0.000 0.000 0.286 441 L C -0.416 176.708 176.870 0.424 0.000 1.024 441 L CA -0.301 54.807 54.840 0.446 0.000 0.826 441 L CB 1.367 43.833 42.059 0.679 0.000 1.211 441 L HN 0.876 nan 8.230 nan 0.000 0.422 442 S N 3.807 119.648 115.700 0.235 0.000 2.541 442 S HA 0.499 4.969 4.470 -0.000 0.000 0.280 442 S C -0.560 173.931 174.600 -0.183 0.000 1.112 442 S CA -0.910 57.270 58.200 -0.034 0.000 0.925 442 S CB 2.250 65.430 63.200 -0.034 0.000 1.067 442 S HN 0.408 nan 8.310 nan 0.000 0.479 443 L N 0.000 120.881 121.223 -0.569 0.000 2.949 443 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 443 L CA 0.000 54.543 54.840 -0.495 0.000 0.813 443 L CB 0.000 41.636 42.059 -0.705 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502