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 1rj8_1_D DATA FIRST_RESID 248 DATA SEQUENCE PAVVHLQGQG SAIQVKNDLS GGVLNDWSRI TMNPKVFKLH PRSGELEVLV DATA SEQUENCE DGTYFIYSQV XXYYINFTDF ASYEVVVDEK PFLQcTRSIE TGKTNYNTcY DATA SEQUENCE TAGVCLLKAR QKIAVKMVHA DISINMSKHT TFFGAIRLGE AP 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 248 P HA 0.000 nan 4.420 nan 0.000 0.216 248 P C 0.000 177.335 177.300 0.059 0.000 1.155 248 P CA 0.000 63.112 63.100 0.020 0.000 0.800 248 P CB 0.000 31.714 31.700 0.024 0.000 0.726 249 A N 1.088 123.962 122.820 0.090 0.000 2.310 249 A HA 0.807 5.138 4.320 0.018 0.000 0.299 249 A C 0.142 177.927 177.584 0.337 0.000 1.147 249 A CA -0.329 51.815 52.037 0.177 0.000 0.818 249 A CB 0.727 19.810 19.000 0.139 0.000 1.096 249 A HN 0.761 nan 8.150 nan 0.000 0.495 250 V N -0.185 119.910 119.914 0.303 0.000 3.102 250 V HA 0.921 5.052 4.120 0.018 0.000 0.312 250 V C -0.623 175.465 176.094 -0.009 0.000 1.135 250 V CA -0.780 61.637 62.300 0.195 0.000 1.022 250 V CB 1.296 33.189 31.823 0.116 0.000 1.056 250 V HN 1.489 nan 8.190 nan 0.000 0.436 251 V N 1.375 121.117 119.914 -0.287 0.000 2.777 251 V HA 0.690 4.821 4.120 0.018 0.000 0.306 251 V C -1.757 174.193 176.094 -0.241 0.000 1.112 251 V CA -0.158 61.903 62.300 -0.399 0.000 0.917 251 V CB 1.900 33.178 31.823 -0.908 0.000 1.018 251 V HN 1.357 nan 8.190 nan 0.000 0.426 252 H N 6.006 124.949 119.070 -0.211 0.000 2.727 252 H HA 0.695 5.263 4.556 0.019 0.000 0.330 252 H C -1.271 173.972 175.328 -0.142 0.000 0.986 252 H CA -0.378 55.583 56.048 -0.145 0.000 1.251 252 H CB 1.409 31.156 29.762 -0.026 0.000 1.493 252 H HN 0.705 nan 8.280 nan 0.000 0.515 253 L N 4.746 125.640 121.223 -0.549 0.000 2.309 253 L HA 0.462 4.813 4.340 0.018 0.000 0.282 253 L C -0.215 176.513 176.870 -0.237 0.000 1.036 253 L CA -0.675 53.947 54.840 -0.362 0.000 0.806 253 L CB 1.762 43.494 42.059 -0.546 0.000 1.220 253 L HN 0.567 nan 8.230 nan 0.000 0.429 254 Q N 1.044 120.921 119.800 0.128 0.000 2.342 254 Q HA 0.484 4.835 4.340 0.018 0.000 0.267 254 Q C 0.027 176.302 176.000 0.458 0.000 1.038 254 Q CA -0.775 55.200 55.803 0.287 0.000 0.832 254 Q CB 2.492 31.338 28.738 0.181 0.000 1.323 254 Q HN 0.789 nan 8.270 nan 0.000 0.448 255 G N 0.628 109.667 108.800 0.399 0.000 2.594 255 G HA2 -0.009 3.962 3.960 0.018 0.000 0.243 255 G HA3 -0.009 3.962 3.960 0.018 0.000 0.243 255 G C 0.121 175.054 174.900 0.054 0.000 1.229 255 G CA -0.137 45.025 45.100 0.104 0.000 0.843 255 G HN 0.629 nan 8.290 nan 0.000 0.578 256 Q N 0.288 120.075 119.800 -0.022 0.000 2.220 256 Q HA 0.311 4.662 4.340 0.018 0.000 0.205 256 Q C 1.116 177.106 176.000 -0.017 0.000 0.865 256 Q CA 0.316 56.114 55.803 -0.009 0.000 0.960 256 Q CB 0.602 29.330 28.738 -0.017 0.000 1.097 256 Q HN 1.049 nan 8.270 nan 0.000 0.493 257 G N 0.941 109.730 108.800 -0.018 0.000 2.756 257 G HA2 -0.146 3.825 3.960 0.018 0.000 0.678 257 G HA3 -0.146 3.825 3.960 0.018 0.000 0.678 257 G C -0.612 174.277 174.900 -0.018 0.000 1.349 257 G CA -0.614 44.482 45.100 -0.006 0.000 0.847 257 G HN 0.314 nan 8.290 nan 0.000 0.548 258 S N -2.320 113.377 115.700 -0.005 0.000 2.968 258 S HA 0.418 4.899 4.470 0.018 0.000 0.857 258 S C 0.445 175.032 174.600 -0.021 0.000 0.949 258 S CA 0.617 58.809 58.200 -0.012 0.000 1.383 258 S CB -1.096 62.090 63.200 -0.023 0.000 0.988 258 S HN 2.513 nan 8.310 nan 0.000 0.236 259 A N 3.301 126.112 122.820 -0.015 0.000 2.371 259 A HA 0.739 5.070 4.320 0.018 0.000 0.257 259 A C 0.101 177.662 177.584 -0.038 0.000 1.089 259 A CA -0.184 51.839 52.037 -0.023 0.000 0.794 259 A CB 0.269 19.262 19.000 -0.013 0.000 1.029 259 A HN 0.720 nan 8.150 nan 0.000 0.488 260 I N 1.611 122.152 120.570 -0.049 0.000 2.498 260 I HA 0.214 4.395 4.170 0.018 0.000 0.290 260 I C -0.670 175.417 176.117 -0.049 0.000 1.032 260 I CA -0.613 60.652 61.300 -0.057 0.000 1.073 260 I CB 2.032 39.981 38.000 -0.085 0.000 1.251 260 I HN 0.587 nan 8.210 nan 0.000 0.426 261 Q N 5.536 125.309 119.800 -0.045 0.000 2.322 261 Q HA 0.214 4.565 4.340 0.018 0.000 0.256 261 Q C 0.922 176.892 176.000 -0.050 0.000 0.960 261 Q CA -0.283 55.493 55.803 -0.045 0.000 0.934 261 Q CB 2.088 30.803 28.738 -0.039 0.000 1.200 261 Q HN 0.535 nan 8.270 nan 0.000 0.435 262 V N 3.422 123.300 119.914 -0.060 0.000 2.469 262 V HA -0.354 3.777 4.120 0.018 0.000 0.251 262 V C 1.746 177.817 176.094 -0.040 0.000 1.064 262 V CA 2.191 64.457 62.300 -0.056 0.000 1.066 262 V CB -0.380 31.402 31.823 -0.067 0.000 0.667 262 V HN 0.722 nan 8.190 nan 0.000 0.461 263 K N 2.177 122.540 120.400 -0.063 0.000 1.984 263 K HA -0.138 4.193 4.320 0.018 0.000 0.209 263 K C 1.805 178.417 176.600 0.019 0.000 1.046 263 K CA 1.821 58.088 56.287 -0.034 0.000 0.934 263 K CB -0.485 31.969 32.500 -0.077 0.000 0.717 263 K HN 0.603 nan 8.250 nan 0.000 0.438 264 N N 0.303 119.001 118.700 -0.004 0.000 2.368 264 N HA -0.047 4.704 4.740 0.018 0.000 0.178 264 N C 0.410 175.913 175.510 -0.011 0.000 1.076 264 N CA 0.831 53.881 53.050 -0.000 0.000 0.889 264 N CB 0.156 38.641 38.487 -0.004 0.000 1.040 264 N HN 0.044 nan 8.380 nan 0.000 0.463 265 D N 0.393 120.779 120.400 -0.023 0.000 2.340 265 D HA 0.263 4.914 4.640 0.018 0.000 0.220 265 D C 0.181 176.457 176.300 -0.040 0.000 1.039 265 D CA 0.308 54.288 54.000 -0.033 0.000 0.866 265 D CB 0.797 41.571 40.800 -0.043 0.000 0.913 265 D HN 0.297 nan 8.370 nan 0.000 0.523 266 L N -0.638 120.568 121.223 -0.028 0.000 2.341 266 L HA 0.411 4.762 4.340 0.018 0.000 0.254 266 L C -0.541 176.326 176.870 -0.005 0.000 1.040 266 L CA -0.965 53.858 54.840 -0.029 0.000 0.837 266 L CB 2.253 44.288 42.059 -0.040 0.000 1.425 266 L HN -0.265 nan 8.230 nan 0.000 0.414 267 S N -0.916 114.780 115.700 -0.007 0.000 2.498 267 S HA 0.598 5.079 4.470 0.018 0.000 0.317 267 S C 0.532 175.135 174.600 0.005 0.000 1.090 267 S CA -0.045 58.156 58.200 0.002 0.000 1.089 267 S CB 1.414 64.612 63.200 -0.004 0.000 0.997 267 S HN 1.147 nan 8.310 nan 0.000 0.470 268 G N 1.898 110.706 108.800 0.013 0.000 2.187 268 G HA2 0.033 4.004 3.960 0.018 0.000 0.261 268 G HA3 0.033 4.004 3.960 0.018 0.000 0.261 268 G C 1.212 176.129 174.900 0.029 0.000 1.000 268 G CA 0.558 45.664 45.100 0.011 0.000 0.718 268 G HN 2.437 nan 8.290 nan 0.000 0.519 269 G N -2.775 106.048 108.800 0.038 0.000 2.184 269 G HA2 -0.084 3.887 3.960 0.018 0.000 0.264 269 G HA3 -0.084 3.887 3.960 0.018 0.000 0.264 269 G C 0.515 175.411 174.900 -0.008 0.000 0.975 269 G CA 0.690 45.806 45.100 0.027 0.000 0.642 269 G HN 1.726 nan 8.290 nan 0.000 0.536 270 V N 2.210 122.116 119.914 -0.014 0.000 2.508 270 V HA 0.426 4.557 4.120 0.018 0.000 0.281 270 V C 1.228 177.285 176.094 -0.063 0.000 1.041 270 V CA -0.384 61.901 62.300 -0.025 0.000 1.016 270 V CB 1.330 33.150 31.823 -0.005 0.000 0.984 270 V HN 0.330 nan 8.190 nan 0.000 0.478 271 L N 5.690 126.857 121.223 -0.093 0.000 2.367 271 L HA 0.303 4.654 4.340 0.018 0.000 0.275 271 L C 0.953 177.699 176.870 -0.207 0.000 1.129 271 L CA -0.104 54.602 54.840 -0.224 0.000 0.839 271 L CB 0.600 42.483 42.059 -0.293 0.000 1.133 271 L HN 0.932 nan 8.230 nan 0.000 0.453 272 N N -0.414 118.075 118.700 -0.352 0.000 2.200 272 N HA -0.051 4.700 4.740 0.018 0.000 0.233 272 N C 0.317 175.680 175.510 -0.245 0.000 1.236 272 N CA -0.251 52.684 53.050 -0.191 0.000 0.845 272 N CB 0.022 38.480 38.487 -0.049 0.000 1.257 272 N HN 0.399 nan 8.380 nan 0.000 0.472 273 D N 0.741 120.918 120.400 -0.372 0.000 2.994 273 D HA 0.108 4.759 4.640 0.018 0.000 0.240 273 D C -0.974 175.226 176.300 -0.167 0.000 1.195 273 D CA -0.393 53.489 54.000 -0.198 0.000 0.957 273 D CB -0.589 40.115 40.800 -0.160 0.000 1.105 273 D HN 0.217 nan 8.370 nan 0.000 0.477 274 W N 0.780 122.090 121.300 0.018 0.000 2.238 274 W HA 0.191 4.868 4.660 0.028 0.000 0.321 274 W C 1.004 177.529 176.519 0.009 0.000 1.293 274 W CA -0.824 56.532 57.345 0.019 0.000 1.204 274 W CB 0.889 30.375 29.460 0.043 0.000 1.167 274 W HN -0.035 nan 8.180 nan 0.000 0.553 275 S N 3.694 119.568 115.700 0.290 0.000 2.452 275 S HA 0.332 4.813 4.470 0.018 0.000 0.284 275 S C 0.087 174.765 174.600 0.130 0.000 1.171 275 S CA -1.060 57.238 58.200 0.163 0.000 1.064 275 S CB 0.190 63.462 63.200 0.121 0.000 0.967 275 S HN 0.499 nan 8.310 nan 0.000 0.484 276 R N 4.950 125.501 120.500 0.085 0.000 2.608 276 R HA 0.344 4.695 4.340 0.018 0.000 0.277 276 R C 0.912 177.239 176.300 0.045 0.000 1.341 276 R CA -0.273 55.848 56.100 0.036 0.000 1.199 276 R CB -0.283 30.029 30.300 0.020 0.000 1.156 276 R HN 0.744 nan 8.270 nan 0.000 0.558 277 I N 1.182 121.789 120.570 0.062 0.000 2.353 277 I HA -0.092 4.089 4.170 0.018 0.000 0.248 277 I C -0.306 175.849 176.117 0.064 0.000 1.119 277 I CA 1.062 62.408 61.300 0.077 0.000 1.417 277 I CB 0.556 38.626 38.000 0.117 0.000 1.078 277 I HN 0.527 nan 8.210 nan 0.000 0.421 278 T N 2.193 116.783 114.554 0.060 0.000 2.879 278 T HA 0.536 4.897 4.350 0.018 0.000 0.290 278 T C -0.715 173.988 174.700 0.004 0.000 0.993 278 T CA -0.378 61.747 62.100 0.042 0.000 0.975 278 T CB 1.936 70.837 68.868 0.055 0.000 0.981 278 T HN 0.139 nan 8.240 nan 0.000 0.439 279 M N 3.788 123.401 119.600 0.021 0.000 2.296 279 M HA 0.332 4.823 4.480 0.018 0.000 0.268 279 M C -1.653 174.707 176.300 0.101 0.000 1.048 279 M CA -0.653 54.664 55.300 0.027 0.000 0.966 279 M CB 1.599 34.202 32.600 0.004 0.000 1.912 279 M HN 0.467 nan 8.290 nan 0.000 0.484 280 N N 6.054 124.868 118.700 0.190 0.000 2.405 280 N HA 0.252 5.003 4.740 0.018 0.000 0.260 280 N C -2.165 173.452 175.510 0.179 0.000 1.152 280 N CA -1.258 51.901 53.050 0.181 0.000 0.948 280 N CB 1.265 39.880 38.487 0.212 0.000 1.111 280 N HN 0.394 nan 8.380 nan 0.000 0.485 281 P HA 0.001 nan 4.420 nan 0.000 0.229 281 P C 0.551 177.878 177.300 0.045 0.000 1.160 281 P CA 1.040 64.186 63.100 0.077 0.000 0.777 281 P CB 0.400 32.128 31.700 0.047 0.000 0.814 282 K N -0.800 119.618 120.400 0.029 0.000 2.296 282 K HA 0.041 4.372 4.320 0.018 0.000 0.200 282 K C 1.364 177.931 176.600 -0.054 0.000 1.048 282 K CA 0.787 57.070 56.287 -0.006 0.000 0.966 282 K CB -0.013 32.484 32.500 -0.005 0.000 0.754 282 K HN 0.056 nan 8.250 nan 0.000 0.466 283 V N -0.192 119.664 119.914 -0.097 0.000 3.570 283 V HA 0.175 4.306 4.120 0.018 0.000 0.257 283 V C -0.166 175.585 176.094 -0.572 0.000 1.272 283 V CA 0.277 62.373 62.300 -0.340 0.000 1.079 283 V CB 0.152 31.703 31.823 -0.453 0.000 0.829 283 V HN -0.005 nan 8.190 nan 0.000 0.454 284 F N 0.167 120.130 119.950 0.021 0.000 2.576 284 F HA 0.685 5.208 4.527 -0.007 0.000 0.313 284 F C -0.210 175.583 175.800 -0.012 0.000 1.078 284 F CA -0.999 56.995 58.000 -0.011 0.000 0.921 284 F CB 2.008 40.986 39.000 -0.037 0.000 1.232 284 F HN -0.275 nan 8.300 nan 0.000 0.459 285 K N 2.516 123.031 120.400 0.193 0.000 2.482 285 K HA 0.647 4.978 4.320 0.018 0.000 0.251 285 K C -2.044 174.630 176.600 0.125 0.000 0.936 285 K CA -0.836 55.510 56.287 0.097 0.000 0.791 285 K CB 2.175 34.697 32.500 0.037 0.000 1.213 285 K HN 0.622 nan 8.250 nan 0.000 0.428 286 L N 4.133 125.391 121.223 0.058 0.000 2.309 286 L HA 0.367 4.718 4.340 0.018 0.000 0.282 286 L C -1.006 175.885 176.870 0.036 0.000 1.036 286 L CA -0.058 54.849 54.840 0.110 0.000 0.806 286 L CB 1.046 43.153 42.059 0.080 0.000 1.220 286 L HN 0.655 nan 8.230 nan 0.000 0.429 287 H N 5.970 125.087 119.070 0.077 0.000 2.581 287 H HA 0.264 4.830 4.556 0.017 0.000 0.308 287 H C -1.887 173.493 175.328 0.086 0.000 1.040 287 H CA -1.590 54.499 56.048 0.070 0.000 1.231 287 H CB 1.379 31.178 29.762 0.062 0.000 1.396 287 H HN 0.527 nan 8.280 nan 0.000 0.467 288 P HA -0.054 nan 4.420 nan 0.000 0.222 288 P C 1.549 178.901 177.300 0.087 0.000 1.153 288 P CA 0.732 63.895 63.100 0.106 0.000 0.798 288 P CB 0.563 32.298 31.700 0.058 0.000 0.796 289 R N -0.518 120.033 120.500 0.086 0.000 2.123 289 R HA 0.134 4.485 4.340 0.018 0.000 0.209 289 R C 2.176 178.511 176.300 0.058 0.000 1.078 289 R CA 1.407 57.540 56.100 0.054 0.000 1.028 289 R CB -1.388 28.939 30.300 0.044 0.000 0.939 289 R HN 0.260 nan 8.270 nan 0.000 0.463 290 S N -0.593 115.160 115.700 0.089 0.000 2.562 290 S HA 0.088 4.569 4.470 0.018 0.000 0.221 290 S C 1.333 175.988 174.600 0.092 0.000 0.975 290 S CA 0.556 58.797 58.200 0.068 0.000 0.918 290 S CB 0.124 63.352 63.200 0.047 0.000 0.772 290 S HN 0.460 nan 8.310 nan 0.000 0.531 291 G N 0.954 109.845 108.800 0.152 0.000 2.179 291 G HA2 -0.269 3.702 3.960 0.018 0.000 0.257 291 G HA3 -0.269 3.702 3.960 0.018 0.000 0.257 291 G C -0.308 174.772 174.900 0.299 0.000 1.010 291 G CA 0.330 45.582 45.100 0.253 0.000 0.736 291 G HN 0.646 nan 8.290 nan 0.000 0.513 292 E N -0.756 119.567 120.200 0.205 0.000 2.249 292 E HA 0.515 4.876 4.350 0.018 0.000 0.280 292 E C -0.162 176.551 176.600 0.187 0.000 1.016 292 E CA -0.886 55.589 56.400 0.125 0.000 0.830 292 E CB 1.632 31.255 29.700 -0.129 0.000 1.081 292 E HN 0.178 nan 8.360 nan 0.000 0.395 293 L N 3.316 124.628 121.223 0.149 0.000 2.264 293 L HA 0.205 4.556 4.340 0.018 0.000 0.287 293 L C -0.359 176.540 176.870 0.048 0.000 1.039 293 L CA 0.017 54.880 54.840 0.037 0.000 0.829 293 L CB 0.838 42.738 42.059 -0.266 0.000 1.211 293 L HN 0.487 nan 8.230 nan 0.000 0.427 294 E N 4.046 124.324 120.200 0.130 0.000 2.227 294 E HA 0.452 4.813 4.350 0.018 0.000 0.282 294 E C -0.892 175.744 176.600 0.060 0.000 1.015 294 E CA -0.856 55.593 56.400 0.082 0.000 0.823 294 E CB 1.441 31.267 29.700 0.209 0.000 1.081 294 E HN 0.556 nan 8.360 nan 0.000 0.396 295 V N 3.320 123.180 119.914 -0.090 0.000 2.509 295 V HA 0.262 4.393 4.120 0.018 0.000 0.284 295 V C 0.526 176.535 176.094 -0.141 0.000 1.047 295 V CA -0.319 61.838 62.300 -0.239 0.000 0.952 295 V CB 1.130 32.612 31.823 -0.568 0.000 0.988 295 V HN 0.822 nan 8.190 nan 0.000 0.469 296 L N 4.663 125.799 121.223 -0.146 0.000 2.640 296 L HA 0.356 4.707 4.340 0.018 0.000 0.230 296 L C 0.266 177.105 176.870 -0.052 0.000 1.123 296 L CA 0.268 55.064 54.840 -0.073 0.000 0.900 296 L CB 0.701 42.721 42.059 -0.065 0.000 1.146 296 L HN 0.806 nan 8.230 nan 0.000 0.484 297 V N -5.596 114.295 119.914 -0.039 0.000 3.012 297 V HA 0.491 4.622 4.120 0.018 0.000 0.307 297 V C -0.908 175.234 176.094 0.080 0.000 1.166 297 V CA -1.287 61.015 62.300 0.004 0.000 0.974 297 V CB 1.791 33.603 31.823 -0.019 0.000 1.040 297 V HN -0.169 nan 8.190 nan 0.000 0.428 298 D N 1.462 121.896 120.400 0.058 0.000 2.443 298 D HA 0.532 5.183 4.640 0.018 0.000 0.234 298 D C 0.550 176.911 176.300 0.102 0.000 1.172 298 D CA 2.015 56.067 54.000 0.087 0.000 0.878 298 D CB 1.005 41.825 40.800 0.034 0.000 1.204 298 D HN 1.435 nan 8.370 nan 0.000 0.453 299 G N -0.599 108.277 108.800 0.126 0.000 2.316 299 G HA2 0.322 4.293 3.960 0.018 0.000 0.296 299 G HA3 0.322 4.293 3.960 0.018 0.000 0.296 299 G C -1.294 173.552 174.900 -0.090 0.000 1.399 299 G CA -0.836 44.198 45.100 -0.111 0.000 0.833 299 G HN 0.332 nan 8.290 nan 0.000 0.565 300 T N 1.209 115.633 114.554 -0.216 0.000 2.728 300 T HA 0.560 4.921 4.350 0.018 0.000 0.296 300 T C -1.084 173.497 174.700 -0.198 0.000 0.940 300 T CA 0.355 62.402 62.100 -0.089 0.000 1.013 300 T CB 0.272 69.115 68.868 -0.041 0.000 0.912 300 T HN 0.328 nan 8.240 nan 0.000 0.484 301 Y N 1.823 122.185 120.300 0.103 0.000 2.393 301 Y HA 0.542 5.105 4.550 0.021 0.000 0.341 301 Y C -0.290 175.755 175.900 0.243 0.000 0.988 301 Y CA -1.500 56.696 58.100 0.160 0.000 1.078 301 Y CB 1.303 39.830 38.460 0.112 0.000 1.203 301 Y HN 0.620 nan 8.280 nan 0.000 0.453 302 F N 4.903 125.025 119.950 0.286 0.000 2.410 302 F HA 0.665 5.202 4.527 0.018 0.000 0.349 302 F C -0.894 175.090 175.800 0.307 0.000 1.117 302 F CA -1.073 57.096 58.000 0.281 0.000 1.104 302 F CB 0.308 39.453 39.000 0.241 0.000 1.122 302 F HN 0.293 nan 8.300 nan 0.000 0.483 303 I N 7.509 127.928 120.570 -0.253 0.000 2.509 303 I HA 0.368 4.549 4.170 0.018 0.000 0.293 303 I C -1.301 174.628 176.117 -0.313 0.000 1.020 303 I CA -1.005 60.193 61.300 -0.171 0.000 1.088 303 I CB 1.814 39.847 38.000 0.054 0.000 1.267 303 I HN 0.617 nan 8.210 nan 0.000 0.430 304 Y N 3.478 123.660 120.300 -0.196 0.000 2.588 304 Y HA 0.860 5.413 4.550 0.006 0.000 0.343 304 Y C -0.702 175.194 175.900 -0.006 0.000 1.065 304 Y CA -1.088 56.893 58.100 -0.199 0.000 1.038 304 Y CB 1.619 40.043 38.460 -0.060 0.000 1.297 304 Y HN 0.572 nan 8.280 nan 0.000 0.467 305 S N 1.284 116.965 115.700 -0.032 0.000 2.588 305 S HA 0.662 5.143 4.470 0.018 0.000 0.269 305 S C -1.731 172.736 174.600 -0.221 0.000 1.157 305 S CA -0.868 57.301 58.200 -0.051 0.000 0.824 305 S CB 2.302 65.424 63.200 -0.129 0.000 1.126 305 S HN 1.110 nan 8.310 nan 0.000 0.464 306 Q N 1.199 120.774 119.800 -0.375 0.000 2.313 306 Q HA 0.631 4.982 4.340 0.018 0.000 0.260 306 Q C -1.992 173.756 176.000 -0.419 0.000 0.972 306 Q CA -0.591 54.958 55.803 -0.424 0.000 0.886 306 Q CB 1.917 30.178 28.738 -0.794 0.000 1.373 306 Q HN 0.752 nan 8.270 nan 0.000 0.416 311 Y N 6.711 127.075 120.300 0.107 0.000 2.537 311 Y HA 0.340 4.902 4.550 0.020 0.000 0.339 311 Y C 0.986 176.765 175.900 -0.201 0.000 1.066 311 Y CA -0.795 57.285 58.100 -0.034 0.000 1.357 311 Y CB 0.126 38.608 38.460 0.037 0.000 1.175 311 Y HN 0.512 nan 8.280 nan 0.000 0.525 312 I N 1.546 122.021 120.570 -0.160 0.000 2.503 312 I HA 0.460 4.641 4.170 0.018 0.000 0.277 312 I C -0.333 175.568 176.117 -0.359 0.000 1.078 312 I CA -0.888 60.209 61.300 -0.339 0.000 1.184 312 I CB 0.707 38.547 38.000 -0.267 0.000 1.353 312 I HN 0.593 nan 8.210 nan 0.000 0.490 313 N N 5.343 123.688 118.700 -0.591 0.000 4.213 313 N HA -0.123 4.628 4.740 0.018 0.000 0.325 313 N C -1.404 174.059 175.510 -0.077 0.000 2.172 313 N CA 1.084 53.868 53.050 -0.443 0.000 2.937 313 N CB -0.303 37.989 38.487 -0.325 0.000 0.317 313 N HN 0.870 nan 8.380 nan 0.000 0.727 314 F N -1.154 118.658 119.950 -0.230 0.000 2.807 314 F HA 0.580 5.118 4.527 0.019 0.000 0.316 314 F C 1.131 176.851 175.800 -0.133 0.000 1.162 314 F CA -0.324 57.566 58.000 -0.183 0.000 0.910 314 F CB 0.151 39.009 39.000 -0.237 0.000 1.314 314 F HN 0.203 nan 8.300 nan 0.000 0.454 315 T N 0.255 114.879 114.554 0.116 0.000 2.614 315 T HA -0.062 4.299 4.350 0.018 0.000 0.263 315 T C 0.720 175.440 174.700 0.032 0.000 1.055 315 T CA 2.533 64.651 62.100 0.030 0.000 1.162 315 T CB -0.292 68.607 68.868 0.052 0.000 0.863 315 T HN 0.881 nan 8.240 nan 0.000 0.414 316 D N -2.041 118.496 120.400 0.229 0.000 2.006 316 D HA 0.083 4.734 4.640 0.018 0.000 0.470 316 D C -0.239 176.320 176.300 0.431 0.000 0.943 316 D CA -0.353 53.784 54.000 0.227 0.000 0.970 316 D CB -0.222 40.658 40.800 0.133 0.000 1.599 316 D HN 0.410 nan 8.370 nan 0.000 0.516 317 F N 1.841 121.910 119.950 0.197 0.000 2.612 317 F HA 0.711 5.249 4.527 0.019 0.000 0.332 317 F C -1.591 173.986 175.800 -0.372 0.000 1.167 317 F CA -0.792 57.193 58.000 -0.024 0.000 0.970 317 F CB 1.822 40.794 39.000 -0.046 0.000 1.234 317 F HN 0.123 nan 8.300 nan 0.000 0.453 318 A N 4.190 126.264 122.820 -1.243 0.000 2.331 318 A HA 0.836 5.167 4.320 0.018 0.000 0.320 318 A C -0.806 176.018 177.584 -1.267 0.000 1.138 318 A CA -0.447 50.616 52.037 -1.624 0.000 0.790 318 A CB 1.543 18.761 19.000 -2.970 0.000 1.206 318 A HN 0.743 nan 8.150 nan 0.000 0.470 319 S N 0.401 115.631 115.700 -0.783 0.000 2.552 319 S HA 0.708 5.189 4.470 0.018 0.000 0.272 319 S C -1.653 172.927 174.600 -0.033 0.000 1.150 319 S CA -0.456 57.509 58.200 -0.391 0.000 0.849 319 S CB 1.039 63.959 63.200 -0.467 0.000 1.113 319 S HN 1.572 nan 8.310 nan 0.000 0.458 320 Y N 0.381 120.666 120.300 -0.024 0.000 2.588 320 Y HA 0.837 5.398 4.550 0.017 0.000 0.343 320 Y C -0.991 174.888 175.900 -0.036 0.000 1.065 320 Y CA -0.970 57.118 58.100 -0.020 0.000 1.038 320 Y CB 0.869 39.324 38.460 -0.008 0.000 1.297 320 Y HN 0.559 nan 8.280 nan 0.000 0.467 321 E N 1.274 121.569 120.200 0.158 0.000 2.212 321 E HA 0.589 4.950 4.350 0.018 0.000 0.268 321 E C -1.474 175.222 176.600 0.161 0.000 0.902 321 E CA -1.375 55.068 56.400 0.071 0.000 0.779 321 E CB 2.915 32.643 29.700 0.046 0.000 1.172 321 E HN 0.522 nan 8.360 nan 0.000 0.409 322 V N 3.415 123.391 119.914 0.103 0.000 2.348 322 V HA 0.169 4.300 4.120 0.018 0.000 0.270 322 V C 0.010 176.175 176.094 0.119 0.000 1.037 322 V CA -0.588 61.761 62.300 0.082 0.000 0.872 322 V CB 0.781 32.665 31.823 0.101 0.000 1.002 322 V HN 0.450 nan 8.190 nan 0.000 0.464 323 V N 3.968 123.929 119.914 0.079 0.000 2.612 323 V HA 0.773 4.904 4.120 0.018 0.000 0.301 323 V C -0.326 175.806 176.094 0.064 0.000 1.046 323 V CA -0.648 61.700 62.300 0.079 0.000 0.946 323 V CB 1.789 33.637 31.823 0.043 0.000 1.003 323 V HN 0.413 nan 8.190 nan 0.000 0.459 324 V N 3.547 123.485 119.914 0.039 0.000 2.407 324 V HA 0.445 4.576 4.120 0.018 0.000 0.291 324 V C -0.189 175.887 176.094 -0.030 0.000 1.018 324 V CA -0.289 61.995 62.300 -0.027 0.000 0.842 324 V CB 0.847 32.598 31.823 -0.119 0.000 0.996 324 V HN 1.063 nan 8.190 nan 0.000 0.426 325 D N 4.154 124.533 120.400 -0.036 0.000 2.686 325 D HA -0.213 4.438 4.640 0.018 0.000 0.235 325 D C 0.920 177.210 176.300 -0.016 0.000 1.160 325 D CA 1.486 55.466 54.000 -0.033 0.000 0.645 325 D CB -0.675 40.102 40.800 -0.038 0.000 1.039 325 D HN 1.034 nan 8.370 nan 0.000 0.423 326 E N -2.912 117.284 120.200 -0.006 0.000 4.028 326 E HA -0.276 4.085 4.350 0.018 0.000 0.343 326 E C 0.452 177.061 176.600 0.015 0.000 0.700 326 E CA 1.374 57.776 56.400 0.003 0.000 1.288 326 E CB -0.609 29.088 29.700 -0.004 0.000 1.677 326 E HN 0.465 nan 8.360 nan 0.000 0.424 327 K N 1.482 121.895 120.400 0.022 0.000 2.213 327 K HA 0.319 4.650 4.320 0.018 0.000 0.270 327 K C -2.746 173.897 176.600 0.072 0.000 1.002 327 K CA -2.365 53.945 56.287 0.038 0.000 0.868 327 K CB 1.064 33.583 32.500 0.031 0.000 1.093 327 K HN -0.270 nan 8.250 nan 0.000 0.454 328 P HA -0.042 nan 4.420 nan 0.000 0.263 328 P C -0.921 176.479 177.300 0.166 0.000 1.195 328 P CA 0.145 63.300 63.100 0.091 0.000 0.762 328 P CB 0.291 32.023 31.700 0.052 0.000 0.799 329 F N 4.671 124.618 119.950 -0.004 0.000 2.577 329 F HA 0.351 4.887 4.527 0.015 0.000 0.276 329 F C -0.294 175.499 175.800 -0.011 0.000 1.032 329 F CA 0.635 58.633 58.000 -0.002 0.000 1.297 329 F CB 0.295 39.296 39.000 0.002 0.000 1.061 329 F HN 0.059 nan 8.300 nan 0.000 0.680 330 L N 0.786 121.901 121.223 -0.180 0.000 2.327 330 L HA 0.557 4.908 4.340 0.018 0.000 0.258 330 L C -1.132 175.630 176.870 -0.180 0.000 1.024 330 L CA -0.807 53.857 54.840 -0.293 0.000 0.825 330 L CB 2.191 44.060 42.059 -0.317 0.000 1.386 330 L HN 0.006 nan 8.230 nan 0.000 0.417 331 Q N 0.317 119.976 119.800 -0.235 0.000 2.391 331 Q HA 0.526 4.877 4.340 0.018 0.000 0.279 331 Q C -2.111 173.651 176.000 -0.397 0.000 1.028 331 Q CA -0.503 55.120 55.803 -0.299 0.000 0.836 331 Q CB 2.967 31.596 28.738 -0.181 0.000 1.414 331 Q HN 0.720 nan 8.270 nan 0.000 0.397 332 c N 2.216 120.425 118.600 -0.651 0.000 2.481 332 c HA 0.873 5.454 4.570 0.018 0.000 0.324 332 c C -1.106 172.760 174.090 -0.374 0.000 1.170 332 c CA 0.134 56.158 56.329 -0.509 0.000 1.361 332 c CB 1.250 43.398 42.510 -0.603 0.000 1.977 332 c HN 0.843 nan 8.230 nan 0.000 0.459 333 T N 6.120 120.549 114.554 -0.208 0.000 2.916 333 T HA 0.683 5.044 4.350 0.018 0.000 0.298 333 T C -0.889 173.730 174.700 -0.135 0.000 1.031 333 T CA -0.651 61.300 62.100 -0.250 0.000 0.993 333 T CB 1.334 70.030 68.868 -0.286 0.000 1.045 333 T HN 0.697 nan 8.240 nan 0.000 0.454 334 R N 1.140 121.519 120.500 -0.201 0.000 2.867 334 R HA 0.872 5.223 4.340 0.018 0.000 0.268 334 R C -0.851 175.407 176.300 -0.070 0.000 1.014 334 R CA -0.856 55.225 56.100 -0.031 0.000 0.946 334 R CB 2.094 32.518 30.300 0.207 0.000 1.208 334 R HN 0.622 nan 8.270 nan 0.000 0.477 335 S N 0.228 116.024 115.700 0.161 0.000 2.667 335 S HA 0.759 5.240 4.470 0.018 0.000 0.292 335 S C -0.827 173.912 174.600 0.232 0.000 1.126 335 S CA -0.695 57.645 58.200 0.234 0.000 0.881 335 S CB 2.081 65.373 63.200 0.154 0.000 1.132 335 S HN 0.583 nan 8.310 nan 0.000 0.492 336 I N 0.516 121.169 120.570 0.138 0.000 2.842 336 I HA 0.288 4.469 4.170 0.018 0.000 0.296 336 I C -1.403 174.695 176.117 -0.032 0.000 1.538 336 I CA -0.469 60.806 61.300 -0.042 0.000 0.994 336 I CB 1.933 39.738 38.000 -0.325 0.000 1.372 336 I HN 0.655 nan 8.210 nan 0.000 0.478 337 E N 2.539 122.712 120.200 -0.045 0.000 2.360 337 E HA 0.168 4.529 4.350 0.018 0.000 0.269 337 E C 0.601 177.166 176.600 -0.058 0.000 1.022 337 E CA 0.251 56.633 56.400 -0.030 0.000 0.887 337 E CB 1.297 30.984 29.700 -0.021 0.000 0.990 337 E HN 0.675 nan 8.360 nan 0.000 0.426 338 T N 2.962 117.495 114.554 -0.035 0.000 2.531 338 T HA -0.253 4.108 4.350 0.018 0.000 0.261 338 T C 1.440 176.099 174.700 -0.068 0.000 1.141 338 T CA 1.734 63.810 62.100 -0.041 0.000 1.176 338 T CB -0.471 68.385 68.868 -0.021 0.000 0.863 338 T HN 0.747 nan 8.240 nan 0.000 0.424 339 G N 1.671 110.438 108.800 -0.055 0.000 2.848 339 G HA2 0.098 4.069 3.960 0.018 0.000 0.208 339 G HA3 0.098 4.069 3.960 0.018 0.000 0.208 339 G C 0.434 175.292 174.900 -0.070 0.000 1.152 339 G CA 0.125 45.192 45.100 -0.055 0.000 0.789 339 G HN 0.404 nan 8.290 nan 0.000 0.531 340 K N -0.210 120.132 120.400 -0.097 0.000 2.280 340 K HA 0.556 4.887 4.320 0.018 0.000 0.234 340 K C -0.284 176.206 176.600 -0.183 0.000 1.028 340 K CA -0.603 55.623 56.287 -0.102 0.000 0.882 340 K CB 1.406 33.860 32.500 -0.076 0.000 1.194 340 K HN 0.078 nan 8.250 nan 0.000 0.458 341 T N -1.209 113.255 114.554 -0.151 0.000 2.855 341 T HA 0.394 4.755 4.350 0.018 0.000 0.281 341 T C -0.522 174.036 174.700 -0.236 0.000 1.007 341 T CA -0.900 61.060 62.100 -0.232 0.000 1.009 341 T CB 1.072 69.913 68.868 -0.045 0.000 0.983 341 T HN 0.396 nan 8.240 nan 0.000 0.455 342 N N 1.599 120.029 118.700 -0.450 0.000 2.549 342 N HA 0.281 5.032 4.740 0.018 0.000 0.281 342 N C -2.051 173.348 175.510 -0.185 0.000 1.084 342 N CA -0.571 52.342 53.050 -0.228 0.000 0.862 342 N CB 0.879 39.202 38.487 -0.274 0.000 1.333 342 N HN 0.654 nan 8.380 nan 0.000 0.523 343 Y N 2.026 122.396 120.300 0.115 0.000 2.341 343 Y HA 0.491 5.051 4.550 0.018 0.000 0.340 343 Y C 0.580 176.679 175.900 0.332 0.000 0.997 343 Y CA -0.594 57.621 58.100 0.192 0.000 1.149 343 Y CB 1.081 39.643 38.460 0.169 0.000 1.171 343 Y HN 0.366 nan 8.280 nan 0.000 0.494 344 N N 1.719 120.755 118.700 0.559 0.000 2.697 344 N HA 0.066 4.817 4.740 0.018 0.000 0.271 344 N C -1.342 174.368 175.510 0.333 0.000 1.149 344 N CA -0.385 52.911 53.050 0.409 0.000 0.939 344 N CB 1.494 40.211 38.487 0.384 0.000 1.534 344 N HN 0.651 nan 8.380 nan 0.000 0.556 345 T N -0.038 114.632 114.554 0.193 0.000 2.884 345 T HA 0.375 4.736 4.350 0.018 0.000 0.298 345 T C 0.323 175.013 174.700 -0.017 0.000 0.998 345 T CA -0.434 61.688 62.100 0.037 0.000 1.124 345 T CB 0.827 69.671 68.868 -0.041 0.000 0.931 345 T HN 0.455 nan 8.240 nan 0.000 0.531 346 c N 5.299 123.830 118.600 -0.115 0.000 2.534 346 c HA 0.552 5.133 4.570 0.018 0.000 0.309 346 c C -1.008 173.115 174.090 0.056 0.000 1.072 346 c CA -0.980 55.294 56.329 -0.090 0.000 1.441 346 c CB -1.288 41.001 42.510 -0.368 0.000 1.906 346 c HN 0.965 nan 8.230 nan 0.000 0.429 347 Y N 3.858 124.149 120.300 -0.016 0.000 2.360 347 Y HA 0.694 5.251 4.550 0.013 0.000 0.337 347 Y C 0.293 176.218 175.900 0.043 0.000 1.039 347 Y CA 0.244 58.370 58.100 0.043 0.000 1.109 347 Y CB 1.595 40.097 38.460 0.070 0.000 1.201 347 Y HN 0.594 nan 8.280 nan 0.000 0.458 348 T N 3.879 118.215 114.554 -0.363 0.000 2.864 348 T HA 0.886 5.247 4.350 0.018 0.000 0.299 348 T C -1.850 172.584 174.700 -0.443 0.000 1.166 348 T CA -0.135 61.811 62.100 -0.257 0.000 1.007 348 T CB 1.066 69.816 68.868 -0.195 0.000 1.219 348 T HN 1.092 nan 8.240 nan 0.000 0.506 349 A N 0.804 123.510 122.820 -0.190 0.000 2.605 349 A HA 0.910 5.241 4.320 0.018 0.000 0.294 349 A C -0.371 177.109 177.584 -0.174 0.000 1.062 349 A CA -0.130 51.780 52.037 -0.211 0.000 0.682 349 A CB 1.301 20.267 19.000 -0.057 0.000 1.278 349 A HN 1.492 nan 8.150 nan 0.000 0.410 350 G N -1.018 107.620 108.800 -0.269 0.000 2.623 350 G HA2 0.661 4.632 3.960 0.018 0.000 0.290 350 G HA3 0.661 4.632 3.960 0.018 0.000 0.290 350 G C -1.884 173.134 174.900 0.197 0.000 1.437 350 G CA -0.049 45.029 45.100 -0.037 0.000 0.798 350 G HN 1.659 nan 8.290 nan 0.000 0.488 351 V N -0.284 119.872 119.914 0.403 0.000 2.581 351 V HA 0.775 4.906 4.120 0.018 0.000 0.303 351 V C 0.002 176.338 176.094 0.404 0.000 1.041 351 V CA -0.069 62.487 62.300 0.426 0.000 0.907 351 V CB 0.943 33.008 31.823 0.402 0.000 0.994 351 V HN 1.618 nan 8.190 nan 0.000 0.442 352 C N 4.907 124.345 119.300 0.230 0.000 3.311 352 C HA 0.635 5.106 4.460 0.018 0.000 0.325 352 C C -0.961 174.072 174.990 0.071 0.000 1.352 352 C CA -1.314 57.740 59.018 0.060 0.000 1.308 352 C CB 0.633 28.170 27.740 -0.339 0.000 1.619 352 C HN 0.826 nan 8.230 nan 0.000 0.469 353 L N 1.913 123.159 121.223 0.039 0.000 2.305 353 L HA 0.640 4.991 4.340 0.018 0.000 0.281 353 L C -0.306 176.590 176.870 0.042 0.000 1.085 353 L CA -0.136 54.744 54.840 0.066 0.000 0.813 353 L CB 0.747 42.831 42.059 0.042 0.000 1.157 353 L HN 0.604 nan 8.230 nan 0.000 0.436 354 L N 3.396 124.696 121.223 0.129 0.000 2.370 354 L HA 0.544 4.895 4.340 0.018 0.000 0.266 354 L C -0.309 176.603 176.870 0.071 0.000 1.002 354 L CA -0.880 53.988 54.840 0.047 0.000 0.818 354 L CB 2.428 44.448 42.059 -0.064 0.000 1.325 354 L HN 0.562 nan 8.230 nan 0.000 0.418 355 K N 0.874 121.278 120.400 0.007 0.000 2.106 355 K HA 0.677 5.008 4.320 0.018 0.000 0.246 355 K C -0.246 176.347 176.600 -0.012 0.000 0.987 355 K CA -0.753 55.540 56.287 0.010 0.000 0.904 355 K CB 1.698 34.196 32.500 -0.003 0.000 1.071 355 K HN 0.666 nan 8.250 nan 0.000 0.453 356 A N 1.636 124.454 122.820 -0.003 0.000 2.531 356 A HA 0.029 4.360 4.320 0.018 0.000 0.236 356 A C 0.266 177.832 177.584 -0.030 0.000 1.062 356 A CA 0.219 52.245 52.037 -0.018 0.000 0.760 356 A CB -0.031 18.964 19.000 -0.009 0.000 0.995 356 A HN 0.864 nan 8.150 nan 0.000 0.501 357 R N -1.045 119.433 120.500 -0.037 0.000 3.785 357 R HA -0.140 4.211 4.340 0.018 0.000 0.476 357 R C 0.025 176.297 176.300 -0.045 0.000 0.905 357 R CA 1.714 57.800 56.100 -0.024 0.000 1.412 357 R CB -2.608 27.687 30.300 -0.008 0.000 2.077 357 R HN 0.945 nan 8.270 nan 0.000 0.504 358 Q N 1.500 121.256 119.800 -0.072 0.000 2.392 358 Q HA 0.273 4.624 4.340 0.018 0.000 0.262 358 Q C -0.225 175.714 176.000 -0.101 0.000 1.003 358 Q CA 0.586 56.336 55.803 -0.089 0.000 0.888 358 Q CB 0.666 29.340 28.738 -0.107 0.000 1.260 358 Q HN 0.083 nan 8.270 nan 0.000 0.435 359 K N 2.326 122.671 120.400 -0.092 0.000 2.324 359 K HA 0.542 4.873 4.320 0.018 0.000 0.253 359 K C -0.847 175.727 176.600 -0.043 0.000 0.932 359 K CA -0.465 55.771 56.287 -0.085 0.000 0.799 359 K CB 1.502 33.919 32.500 -0.138 0.000 1.154 359 K HN 0.437 nan 8.250 nan 0.000 0.425 360 I N 1.721 122.298 120.570 0.011 0.000 2.493 360 I HA 0.665 4.846 4.170 0.018 0.000 0.298 360 I C -0.472 175.768 176.117 0.205 0.000 0.998 360 I CA -0.755 60.610 61.300 0.108 0.000 1.137 360 I CB 2.011 40.104 38.000 0.155 0.000 1.310 360 I HN 0.652 nan 8.210 nan 0.000 0.445 361 A N 4.483 127.369 122.820 0.110 0.000 2.594 361 A HA 0.780 5.111 4.320 0.018 0.000 0.295 361 A C -1.371 176.082 177.584 -0.218 0.000 1.071 361 A CA -0.565 51.464 52.037 -0.013 0.000 0.685 361 A CB 1.759 20.775 19.000 0.026 0.000 1.285 361 A HN 0.367 nan 8.150 nan 0.000 0.405 362 V N 1.928 121.625 119.914 -0.362 0.000 2.350 362 V HA 0.470 4.601 4.120 0.018 0.000 0.276 362 V C 0.145 176.166 176.094 -0.122 0.000 1.028 362 V CA -0.309 61.794 62.300 -0.330 0.000 0.860 362 V CB 1.068 32.573 31.823 -0.529 0.000 0.990 362 V HN 0.786 nan 8.190 nan 0.000 0.453 363 K N 5.873 126.260 120.400 -0.021 0.000 2.450 363 K HA 0.509 4.840 4.320 0.018 0.000 0.257 363 K C -0.508 176.140 176.600 0.080 0.000 0.953 363 K CA -0.788 55.511 56.287 0.020 0.000 0.844 363 K CB 1.046 33.564 32.500 0.029 0.000 1.103 363 K HN 0.496 nan 8.250 nan 0.000 0.429 364 M N 3.954 123.587 119.600 0.054 0.000 2.238 364 M HA 0.048 4.539 4.480 0.018 0.000 0.347 364 M C 0.463 176.809 176.300 0.076 0.000 1.173 364 M CA -0.386 54.963 55.300 0.080 0.000 1.147 364 M CB 0.441 33.056 32.600 0.025 0.000 1.547 364 M HN 0.445 nan 8.290 nan 0.000 0.455 365 V N 0.722 120.683 119.914 0.078 0.000 2.811 365 V HA 0.119 4.250 4.120 0.018 0.000 0.302 365 V C 0.674 176.826 176.094 0.097 0.000 1.063 365 V CA -0.582 61.777 62.300 0.099 0.000 1.088 365 V CB 0.287 32.195 31.823 0.141 0.000 0.982 365 V HN 0.802 nan 8.190 nan 0.000 0.485 366 H N 3.703 122.784 119.070 0.019 0.000 3.232 366 H HA 0.546 5.113 4.556 0.018 0.000 0.254 366 H C 0.067 175.401 175.328 0.010 0.000 1.213 366 H CA 0.652 56.702 56.048 0.005 0.000 1.503 366 H CB 0.196 29.957 29.762 -0.003 0.000 1.563 366 H HN 1.118 nan 8.280 nan 0.000 0.490 367 A N 4.480 127.163 122.820 -0.229 0.000 2.602 367 A HA 0.200 4.531 4.320 0.018 0.000 0.290 367 A C -0.950 176.513 177.584 -0.201 0.000 1.114 367 A CA -0.955 50.973 52.037 -0.181 0.000 0.683 367 A CB 1.248 20.227 19.000 -0.034 0.000 1.281 367 A HN 0.618 nan 8.150 nan 0.000 0.416 368 D N 1.416 121.739 120.400 -0.128 0.000 2.383 368 D HA 0.452 5.103 4.640 0.018 0.000 0.245 368 D C -0.670 175.601 176.300 -0.048 0.000 1.263 368 D CA 1.084 55.030 54.000 -0.090 0.000 0.936 368 D CB 0.053 40.819 40.800 -0.057 0.000 1.053 368 D HN 0.386 nan 8.370 nan 0.000 0.507 369 I N 0.973 121.497 120.570 -0.077 0.000 2.656 369 I HA 0.131 4.312 4.170 0.018 0.000 0.292 369 I C -0.208 175.874 176.117 -0.058 0.000 1.144 369 I CA -0.665 60.590 61.300 -0.076 0.000 1.038 369 I CB 2.147 40.008 38.000 -0.230 0.000 1.244 369 I HN -0.035 nan 8.210 nan 0.000 0.420 370 S N 6.514 122.200 115.700 -0.023 0.000 2.509 370 S HA 0.780 5.261 4.470 0.018 0.000 0.297 370 S C -0.414 174.179 174.600 -0.012 0.000 1.118 370 S CA -0.660 57.523 58.200 -0.029 0.000 1.074 370 S CB 1.658 64.836 63.200 -0.037 0.000 1.038 370 S HN 0.551 nan 8.310 nan 0.000 0.498 371 I N 0.005 120.563 120.570 -0.021 0.000 2.730 371 I HA 0.584 4.765 4.170 0.018 0.000 0.298 371 I C -0.830 175.259 176.117 -0.046 0.000 1.089 371 I CA -0.822 60.472 61.300 -0.010 0.000 1.041 371 I CB 2.004 40.013 38.000 0.016 0.000 1.235 371 I HN 0.491 nan 8.210 nan 0.000 0.423 372 N N 5.905 124.573 118.700 -0.053 0.000 2.419 372 N HA 0.310 5.061 4.740 0.018 0.000 0.277 372 N C -0.076 175.482 175.510 0.081 0.000 1.006 372 N CA -0.686 52.375 53.050 0.018 0.000 0.923 372 N CB 1.419 39.940 38.487 0.058 0.000 1.140 372 N HN 0.695 nan 8.380 nan 0.000 0.488 373 M N 1.644 121.260 119.600 0.028 0.000 2.571 373 M HA 0.040 4.531 4.480 0.018 0.000 0.235 373 M C 0.912 177.240 176.300 0.047 0.000 1.216 373 M CA -0.033 55.264 55.300 -0.005 0.000 0.979 373 M CB -1.637 30.907 32.600 -0.094 0.000 1.616 373 M HN 0.394 nan 8.290 nan 0.000 0.469 374 S N 2.007 117.769 115.700 0.103 0.000 2.558 374 S HA -0.041 4.440 4.470 0.018 0.000 0.287 374 S C 1.467 176.104 174.600 0.062 0.000 1.321 374 S CA 0.202 58.446 58.200 0.073 0.000 1.048 374 S CB 0.807 64.082 63.200 0.125 0.000 0.844 374 S HN 0.642 nan 8.310 nan 0.000 0.512 375 K N 2.972 123.327 120.400 -0.075 0.000 2.288 375 K HA -0.074 4.257 4.320 0.018 0.000 0.201 375 K C 0.976 177.637 176.600 0.103 0.000 1.048 375 K CA 1.234 57.503 56.287 -0.031 0.000 0.956 375 K CB -0.310 32.106 32.500 -0.141 0.000 0.746 375 K HN 0.719 nan 8.250 nan 0.000 0.461 376 H N 0.894 120.110 119.070 0.244 0.000 2.547 376 H HA 0.048 4.614 4.556 0.016 0.000 0.272 376 H C 1.833 177.369 175.328 0.348 0.000 0.971 376 H CA 1.586 57.785 56.048 0.252 0.000 1.245 376 H CB 0.455 30.296 29.762 0.132 0.000 1.440 376 H HN 0.537 nan 8.280 nan 0.000 0.540 377 T N -2.710 112.042 114.554 0.330 0.000 3.000 377 T HA 0.107 4.468 4.350 0.018 0.000 0.248 377 T C 0.810 175.541 174.700 0.051 0.000 1.034 377 T CA 0.068 62.254 62.100 0.144 0.000 1.060 377 T CB 0.172 68.978 68.868 -0.103 0.000 0.983 377 T HN -0.024 nan 8.240 nan 0.000 0.482 378 T N 3.087 117.734 114.554 0.156 0.000 2.864 378 T HA 0.668 5.029 4.350 0.018 0.000 0.299 378 T C -1.353 173.526 174.700 0.297 0.000 1.011 378 T CA -0.733 61.404 62.100 0.061 0.000 0.975 378 T CB 0.648 69.581 68.868 0.109 0.000 0.962 378 T HN 0.444 nan 8.240 nan 0.000 0.448 379 F N 1.245 121.355 119.950 0.267 0.000 2.789 379 F HA 0.916 5.459 4.527 0.026 0.000 0.319 379 F C -2.053 173.642 175.800 -0.176 0.000 1.168 379 F CA -2.097 55.944 58.000 0.070 0.000 0.934 379 F CB 1.314 40.324 39.000 0.016 0.000 1.375 379 F HN 0.372 nan 8.300 nan 0.000 0.480 380 F N 0.689 120.373 119.950 -0.443 0.000 2.749 380 F HA 0.721 5.265 4.527 0.028 0.000 0.339 380 F C -0.845 174.458 175.800 -0.828 0.000 1.211 380 F CA -0.900 56.635 58.000 -0.775 0.000 1.099 380 F CB 1.492 39.666 39.000 -1.376 0.000 1.359 380 F HN 1.042 nan 8.300 nan 0.000 0.549 381 G N 2.382 110.439 108.800 -1.238 0.000 2.708 381 G HA2 0.961 4.932 3.960 0.018 0.000 0.289 381 G HA3 0.961 4.932 3.960 0.018 0.000 0.289 381 G C -2.203 172.032 174.900 -1.108 0.000 1.416 381 G CA -0.406 43.931 45.100 -1.273 0.000 0.829 381 G HN 1.306 nan 8.290 nan 0.000 0.480 382 A N -0.646 121.821 122.820 -0.588 0.000 2.594 382 A HA 0.804 5.135 4.320 0.018 0.000 0.295 382 A C -1.523 176.142 177.584 0.136 0.000 1.071 382 A CA -0.545 51.391 52.037 -0.168 0.000 0.685 382 A CB 1.279 20.155 19.000 -0.206 0.000 1.285 382 A HN 0.818 nan 8.150 nan 0.000 0.405 383 I N 1.021 121.835 120.570 0.407 0.000 2.478 383 I HA 0.411 4.592 4.170 0.018 0.000 0.287 383 I C 0.291 176.625 176.117 0.363 0.000 1.042 383 I CA -0.422 61.112 61.300 0.389 0.000 1.067 383 I CB 1.967 40.166 38.000 0.331 0.000 1.233 383 I HN 0.743 nan 8.210 nan 0.000 0.431 384 R N 5.995 126.656 120.500 0.269 0.000 2.351 384 R HA 0.252 4.603 4.340 0.018 0.000 0.321 384 R C 0.566 176.797 176.300 -0.115 0.000 1.182 384 R CA -0.118 55.858 56.100 -0.208 0.000 1.011 384 R CB 0.345 30.458 30.300 -0.311 0.000 1.048 384 R HN 0.758 nan 8.270 nan 0.000 0.490 385 L N 2.829 123.994 121.223 -0.097 0.000 2.201 385 L HA 0.068 4.419 4.340 0.018 0.000 0.212 385 L C 1.314 178.138 176.870 -0.077 0.000 1.105 385 L CA 1.177 55.991 54.840 -0.045 0.000 0.775 385 L CB -0.152 41.904 42.059 -0.004 0.000 0.913 385 L HN 0.908 nan 8.230 nan 0.000 0.440 386 G N -0.900 107.817 108.800 -0.139 0.000 2.344 386 G HA2 0.089 4.060 3.960 0.018 0.000 0.282 386 G HA3 0.089 4.060 3.960 0.018 0.000 0.282 386 G C -1.441 173.373 174.900 -0.142 0.000 1.281 386 G CA -0.451 44.580 45.100 -0.115 0.000 0.877 386 G HN 0.122 nan 8.290 nan 0.000 0.494 387 E N -0.091 120.055 120.200 -0.089 0.000 2.392 387 E HA 0.574 4.935 4.350 0.018 0.000 0.259 387 E C 0.295 176.861 176.600 -0.056 0.000 1.108 387 E CA -0.037 56.319 56.400 -0.072 0.000 0.916 387 E CB 1.329 31.003 29.700 -0.043 0.000 0.989 387 E HN 1.006 nan 8.360 nan 0.000 0.432 388 A N 2.900 125.699 122.820 -0.035 0.000 2.304 388 A HA 0.459 4.790 4.320 0.018 0.000 0.301 388 A C -1.964 175.618 177.584 -0.003 0.000 1.132 388 A CA -1.316 50.716 52.037 -0.009 0.000 0.819 388 A CB -0.192 18.815 19.000 0.012 0.000 1.094 388 A HN 0.639 nan 8.150 nan 0.000 0.492 389 P HA 0.000 nan 4.420 nan 0.000 0.216 389 P CA 0.000 63.103 63.100 0.004 0.000 0.800 389 P CB 0.000 31.706 31.700 0.010 0.000 0.726