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 2kgx_1_B DATA FIRST_RESID 311 DATA SEQUENCE SFFLVKEKMK GKNKLVPRLL GITKESVMRV DEKTKEVIQE WSLTNIKRWA DATA SEQUENCE ASPKSFTLDF GDYQDGYYSV QTTEGEQIAQ LIAGYIDIIL K 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 311 S HA 0.000 nan 4.470 nan 0.000 0.327 311 S C 0.000 174.306 174.600 -0.490 0.000 1.055 311 S CA 0.000 58.020 58.200 -0.301 0.000 1.107 311 S CB 0.000 63.105 63.200 -0.158 0.000 0.593 312 F N 2.684 122.459 119.950 -0.292 0.000 2.443 312 F HA 0.624 nan 4.527 nan 0.000 0.335 312 F C -0.493 175.056 175.800 -0.418 0.000 1.104 312 F CA -0.660 57.218 58.000 -0.204 0.000 1.013 312 F CB 1.328 40.265 39.000 -0.106 0.000 1.136 312 F HN -0.004 8.234 8.300 -0.103 0.000 0.470 313 F N 3.544 123.592 119.950 0.163 0.000 2.532 313 F HA 0.249 nan 4.527 nan 0.000 0.321 313 F C -1.523 174.326 175.800 0.082 0.000 1.089 313 F CA -0.938 57.108 58.000 0.076 0.000 0.926 313 F CB 3.456 42.454 39.000 -0.003 0.000 1.168 313 F HN -0.165 8.346 8.300 0.351 0.000 0.459 314 L N 4.242 125.607 121.223 0.237 0.000 2.278 314 L HA 0.412 nan 4.340 nan 0.000 0.287 314 L C -1.669 175.276 176.870 0.125 0.000 1.072 314 L CA -0.213 54.715 54.840 0.147 0.000 0.819 314 L CB 0.297 42.414 42.059 0.096 0.000 1.176 314 L HN 0.177 8.555 8.230 0.247 0.000 0.435 315 V N 1.365 121.346 119.914 0.111 0.000 3.074 315 V HA 0.757 nan 4.120 nan 0.000 0.314 315 V C -2.066 174.069 176.094 0.067 0.000 1.117 315 V CA -3.211 59.134 62.300 0.075 0.000 1.014 315 V CB 3.169 35.036 31.823 0.073 0.000 1.057 315 V HN -0.243 8.022 8.190 0.125 0.000 0.438 316 K N -0.574 119.852 120.400 0.043 0.000 2.324 316 K HA 0.605 nan 4.320 nan 0.000 0.253 316 K C -1.919 174.699 176.600 0.031 0.000 0.932 316 K CA -1.109 55.203 56.287 0.041 0.000 0.799 316 K CB 2.956 35.475 32.500 0.031 0.000 1.154 316 K HN -0.117 8.149 8.250 0.027 0.000 0.425 317 E N 3.736 123.966 120.200 0.050 0.000 2.222 317 E HA 0.298 nan 4.350 nan 0.000 0.267 317 E C -1.973 174.659 176.600 0.054 0.000 0.884 317 E CA -1.642 54.791 56.400 0.054 0.000 0.764 317 E CB 3.404 33.172 29.700 0.113 0.000 1.169 317 E HN -0.059 8.337 8.360 0.060 0.000 0.413 318 K N 3.995 124.422 120.400 0.047 0.000 2.182 318 K HA 0.272 nan 4.320 nan 0.000 0.262 318 K C -0.873 175.766 176.600 0.064 0.000 0.957 318 K CA -1.072 55.242 56.287 0.046 0.000 0.842 318 K CB 1.004 33.522 32.500 0.030 0.000 1.099 318 K HN 0.226 8.498 8.250 0.036 0.000 0.438 319 M N 2.704 122.340 119.600 0.059 0.000 2.363 319 M HA 0.114 nan 4.480 nan 0.000 0.343 319 M C -0.322 176.011 176.300 0.055 0.000 1.165 319 M CA -0.155 55.184 55.300 0.066 0.000 1.046 319 M CB 2.090 34.726 32.600 0.060 0.000 1.648 319 M HN 0.225 8.544 8.290 0.050 0.000 0.452 320 K N 3.892 124.328 120.400 0.060 0.000 2.448 320 K HA -0.211 nan 4.320 nan 0.000 0.278 320 K C 0.423 177.048 176.600 0.041 0.000 1.009 320 K CA 1.414 57.732 56.287 0.051 0.000 0.995 320 K CB 0.253 32.788 32.500 0.057 0.000 0.917 320 K HN 0.602 8.895 8.250 0.072 0.000 0.481 321 G N 3.402 112.222 108.800 0.033 0.000 2.424 321 G HA2 -0.268 nan 3.960 nan 0.000 0.207 321 G HA3 -0.268 nan 3.960 nan 0.000 0.207 321 G C -0.990 173.924 174.900 0.024 0.000 1.061 321 G CA -0.342 44.775 45.100 0.027 0.000 0.657 321 G HN 0.282 8.591 8.290 0.032 0.000 0.508 322 K N 1.170 121.585 120.400 0.026 0.000 2.349 322 K HA 0.336 nan 4.320 nan 0.000 0.243 322 K C -2.088 174.526 176.600 0.022 0.000 1.058 322 K CA -1.273 55.027 56.287 0.022 0.000 0.871 322 K CB 3.222 35.735 32.500 0.022 0.000 1.337 322 K HN -0.274 7.918 8.250 0.030 0.077 0.469 323 N N 0.309 119.020 118.700 0.019 0.000 2.640 323 N HA 0.112 nan 4.740 nan 0.000 0.262 323 N C -1.760 173.760 175.510 0.017 0.000 1.174 323 N CA -0.105 52.955 53.050 0.017 0.000 0.791 323 N CB 0.491 38.985 38.487 0.013 0.000 1.279 323 N HN 0.186 8.576 8.380 0.018 0.000 0.535 324 K N 2.001 122.413 120.400 0.020 0.000 2.543 324 K HA 0.113 nan 4.320 nan 0.000 0.255 324 K C -1.686 174.928 176.600 0.023 0.000 0.934 324 K CA -0.635 55.664 56.287 0.020 0.000 0.810 324 K CB 1.753 34.265 32.500 0.020 0.000 1.315 324 K HN -0.063 8.201 8.250 0.024 0.000 0.433 325 L N 4.137 125.373 121.223 0.021 0.000 2.281 325 L HA 0.322 nan 4.340 nan 0.000 0.285 325 L C -0.144 176.742 176.870 0.027 0.000 1.074 325 L CA -0.438 54.416 54.840 0.024 0.000 0.817 325 L CB -0.132 41.939 42.059 0.021 0.000 1.168 325 L HN 0.056 8.297 8.230 0.019 0.000 0.434 326 V N 0.675 120.609 119.914 0.034 0.000 2.769 326 V HA 0.595 nan 4.120 nan 0.000 0.312 326 V C -2.431 173.688 176.094 0.042 0.000 1.061 326 V CA -4.413 57.909 62.300 0.036 0.000 0.931 326 V CB 1.092 32.938 31.823 0.039 0.000 1.010 326 V HN 0.111 8.323 8.190 0.037 0.000 0.433 327 P HA 0.346 nan 4.420 nan 0.000 0.268 327 P C -1.333 176.001 177.300 0.057 0.000 1.204 327 P CA 0.179 63.306 63.100 0.044 0.000 0.768 327 P CB 0.391 32.110 31.700 0.032 0.000 0.842 328 R N 1.497 122.041 120.500 0.073 0.000 2.668 328 R HA 0.625 nan 4.340 nan 0.000 0.272 328 R C -1.571 174.798 176.300 0.115 0.000 1.019 328 R CA -1.118 55.039 56.100 0.096 0.000 0.894 328 R CB 3.848 34.221 30.300 0.120 0.000 1.228 328 R HN -0.196 8.118 8.270 0.073 0.000 0.460 329 L N 2.505 123.803 121.223 0.126 0.000 2.309 329 L HA 0.672 nan 4.340 nan 0.000 0.282 329 L C -1.677 175.331 176.870 0.231 0.000 1.036 329 L CA -0.655 54.284 54.840 0.166 0.000 0.806 329 L CB 1.996 44.123 42.059 0.115 0.000 1.220 329 L HN -0.070 8.228 8.230 0.114 0.000 0.429 330 L N 3.886 125.285 121.223 0.292 0.000 2.372 330 L HA 0.592 nan 4.340 nan 0.000 0.274 330 L C -1.699 175.319 176.870 0.247 0.000 0.988 330 L CA -0.945 54.058 54.840 0.273 0.000 0.833 330 L CB 3.512 45.723 42.059 0.254 0.000 1.236 330 L HN -0.153 8.270 8.230 0.321 0.000 0.410 331 G N 5.722 114.616 108.800 0.156 0.000 2.335 331 G HA2 0.618 nan 3.960 nan 0.000 0.314 331 G HA3 0.618 nan 3.960 nan 0.000 0.314 331 G C -2.104 172.758 174.900 -0.063 0.000 1.129 331 G CA -1.147 43.907 45.100 -0.077 0.000 0.912 331 G HN 0.226 8.624 8.290 0.180 0.000 0.443 332 I N 3.824 124.322 120.570 -0.119 0.000 2.404 332 I HA 0.560 nan 4.170 nan 0.000 0.293 332 I C -0.165 175.897 176.117 -0.093 0.000 0.992 332 I CA -0.514 60.765 61.300 -0.036 0.000 1.149 332 I CB 1.555 39.592 38.000 0.061 0.000 1.315 332 I HN -0.372 7.695 8.210 -0.238 0.000 0.446 333 T N 3.680 118.172 114.554 -0.104 0.000 2.858 333 T HA 0.413 nan 4.350 nan 0.000 0.285 333 T C -0.717 173.794 174.700 -0.316 0.000 1.052 333 T CA -1.359 60.639 62.100 -0.171 0.000 1.009 333 T CB 1.843 70.628 68.868 -0.139 0.000 1.241 333 T HN -0.020 8.174 8.240 -0.076 0.000 0.542 334 K N -1.709 118.436 120.400 -0.425 0.000 2.439 334 K HA -0.051 nan 4.320 nan 0.000 0.197 334 K C 0.006 176.383 176.600 -0.372 0.000 1.041 334 K CA 1.487 57.374 56.287 -0.667 0.000 0.970 334 K CB 0.098 32.285 32.500 -0.521 0.000 0.773 334 K HN 0.441 8.508 8.250 -0.305 0.000 0.479 335 E N -1.792 118.276 120.200 -0.220 0.000 2.306 335 E HA 0.094 nan 4.350 nan 0.000 0.201 335 E C -0.707 175.837 176.600 -0.094 0.000 0.874 335 E CA 0.188 56.510 56.400 -0.130 0.000 0.972 335 E CB 2.329 31.971 29.700 -0.096 0.000 0.957 335 E HN -0.319 7.859 8.360 -0.207 0.057 0.492 336 S N -2.605 113.042 115.700 -0.089 0.000 2.596 336 S HA 0.603 nan 4.470 nan 0.000 0.270 336 S C -2.243 172.343 174.600 -0.022 0.000 1.155 336 S CA -0.436 57.732 58.200 -0.053 0.000 0.827 336 S CB 3.562 66.721 63.200 -0.067 0.000 1.130 336 S HN -0.613 7.633 8.310 -0.106 0.000 0.467 337 V N 0.665 120.604 119.914 0.042 0.000 2.547 337 V HA 0.757 nan 4.120 nan 0.000 0.299 337 V C -1.255 174.915 176.094 0.127 0.000 1.040 337 V CA -0.858 61.508 62.300 0.111 0.000 0.913 337 V CB 0.953 32.898 31.823 0.204 0.000 0.992 337 V HN 0.531 8.752 8.190 0.053 0.000 0.449 338 M N 2.629 122.294 119.600 0.108 0.000 2.520 338 M HA 0.833 nan 4.480 nan 0.000 0.283 338 M C -2.517 173.857 176.300 0.123 0.000 1.237 338 M CA -0.602 54.729 55.300 0.052 0.000 0.885 338 M CB 4.469 37.059 32.600 -0.017 0.000 1.727 338 M HN 0.380 8.731 8.290 0.102 0.000 0.468 339 R N 0.455 121.014 120.500 0.097 0.000 2.338 339 R HA 0.660 nan 4.340 nan 0.000 0.317 339 R C -1.896 174.469 176.300 0.108 0.000 0.968 339 R CA -1.228 54.970 56.100 0.163 0.000 0.849 339 R CB 2.307 32.744 30.300 0.228 0.000 1.128 339 R HN -0.144 8.118 8.270 -0.013 0.000 0.448 340 V N 6.210 126.206 119.914 0.137 0.000 2.513 340 V HA 0.449 nan 4.120 nan 0.000 0.299 340 V C -1.816 174.334 176.094 0.093 0.000 1.035 340 V CA -1.741 60.622 62.300 0.105 0.000 0.889 340 V CB 2.241 34.141 31.823 0.129 0.000 0.988 340 V HN 0.311 8.606 8.190 0.175 0.000 0.440 341 D N 4.399 124.837 120.400 0.063 0.000 2.308 341 D HA 0.066 nan 4.640 nan 0.000 0.251 341 D C 0.387 176.709 176.300 0.037 0.000 1.127 341 D CA 0.266 54.298 54.000 0.054 0.000 0.876 341 D CB 2.358 43.182 40.800 0.040 0.000 1.176 341 D HN -0.087 8.313 8.370 0.051 0.000 0.446 342 E N 6.039 126.260 120.200 0.036 0.000 2.150 342 E HA -0.259 nan 4.350 nan 0.000 0.193 342 E C 0.678 177.282 176.600 0.006 0.000 0.985 342 E CA 2.572 58.981 56.400 0.015 0.000 0.814 342 E CB 0.274 29.985 29.700 0.018 0.000 0.752 342 E HN 0.543 8.931 8.360 0.047 0.000 0.466 343 K N -2.325 118.083 120.400 0.013 0.000 2.044 343 K HA -0.046 nan 4.320 nan 0.000 0.204 343 K C 1.960 178.563 176.600 0.005 0.000 1.045 343 K CA 1.920 58.212 56.287 0.008 0.000 0.951 343 K CB 0.584 33.091 32.500 0.012 0.000 0.738 343 K HN -0.415 8.036 8.250 0.021 -0.189 0.443 344 T N -7.001 107.559 114.554 0.009 0.000 3.067 344 T HA 0.058 nan 4.350 nan 0.000 0.257 344 T C 0.556 175.258 174.700 0.004 0.000 1.105 344 T CA 0.150 62.254 62.100 0.006 0.000 1.104 344 T CB 0.608 69.481 68.868 0.008 0.000 0.925 344 T HN -0.581 7.896 8.240 0.014 -0.228 0.498 345 K N -1.372 119.032 120.400 0.006 0.000 3.125 345 K HA -0.342 nan 4.320 nan 0.000 0.268 345 K C -1.520 175.087 176.600 0.012 0.000 1.078 345 K CA 0.975 57.265 56.287 0.005 0.000 0.775 345 K CB -2.389 30.107 32.500 -0.008 0.000 1.253 345 K HN 0.025 8.281 8.250 0.010 0.000 0.486 346 E N -2.970 117.240 120.200 0.016 0.000 2.392 346 E HA 0.168 nan 4.350 nan 0.000 0.269 346 E C -1.993 174.616 176.600 0.015 0.000 0.924 346 E CA -1.535 54.872 56.400 0.012 0.000 0.784 346 E CB 3.930 33.632 29.700 0.003 0.000 1.292 346 E HN -0.502 7.869 8.360 0.019 0.000 0.447 347 V N 1.367 121.282 119.914 0.003 0.000 2.498 347 V HA 0.225 nan 4.120 nan 0.000 0.279 347 V C 0.085 176.157 176.094 -0.036 0.000 1.048 347 V CA 0.727 63.019 62.300 -0.012 0.000 0.967 347 V CB -0.420 31.386 31.823 -0.029 0.000 0.988 347 V HN 0.485 8.674 8.190 -0.002 0.000 0.473 348 I N 6.472 127.015 120.570 -0.045 0.000 2.681 348 I HA 0.035 nan 4.170 nan 0.000 0.247 348 I C -0.006 176.027 176.117 -0.140 0.000 1.091 348 I CA 1.580 62.843 61.300 -0.062 0.000 1.442 348 I CB 1.209 39.197 38.000 -0.019 0.000 1.219 348 I HN 0.369 8.560 8.210 -0.032 0.000 0.451 349 Q N -1.657 118.001 119.800 -0.236 0.000 2.379 349 Q HA 0.251 nan 4.340 nan 0.000 0.278 349 Q C -2.404 173.165 176.000 -0.718 0.000 1.068 349 Q CA -0.510 55.011 55.803 -0.470 0.000 0.816 349 Q CB 2.829 31.238 28.738 -0.550 0.000 1.387 349 Q HN -0.244 7.912 8.270 -0.190 0.000 0.413 350 E N -0.083 119.627 120.200 -0.817 0.000 2.393 350 E HA 0.758 nan 4.350 nan 0.000 0.273 350 E C -2.114 173.955 176.600 -0.886 0.000 0.918 350 E CA -1.933 54.039 56.400 -0.714 0.000 0.773 350 E CB 3.085 32.607 29.700 -0.296 0.000 1.275 350 E HN 0.097 8.050 8.360 -0.679 0.000 0.451 351 W N -1.970 119.116 121.300 -0.357 0.000 2.950 351 W HA 0.298 nan 4.660 nan 0.000 0.340 351 W C -1.115 175.090 176.519 -0.523 0.000 1.139 351 W CA -1.631 55.278 57.345 -0.727 0.000 1.188 351 W CB 3.613 32.554 29.460 -0.865 0.000 1.426 351 W HN 0.823 8.968 8.180 -0.058 0.000 0.531 352 S N 0.125 115.557 115.700 -0.448 0.000 2.601 352 S HA 0.268 nan 4.470 nan 0.000 0.271 352 S C -0.255 174.329 174.600 -0.027 0.000 1.305 352 S CA 0.521 58.604 58.200 -0.196 0.000 1.022 352 S CB 0.787 63.869 63.200 -0.197 0.000 0.940 352 S HN 0.221 7.979 8.310 -0.919 0.000 0.525 353 L N 1.915 123.138 121.223 -0.001 0.000 2.093 353 L HA -0.125 nan 4.340 nan 0.000 0.208 353 L C 1.736 178.647 176.870 0.069 0.000 1.085 353 L CA 2.687 57.552 54.840 0.041 0.000 0.755 353 L CB 0.320 42.383 42.059 0.007 0.000 0.904 353 L HN -0.120 8.093 8.230 -0.029 0.000 0.435 354 T N -5.658 108.927 114.554 0.051 0.000 3.085 354 T HA -0.137 nan 4.350 nan 0.000 0.263 354 T C 0.772 175.527 174.700 0.091 0.000 1.127 354 T CA 1.865 64.007 62.100 0.070 0.000 1.103 354 T CB -1.067 67.831 68.868 0.050 0.000 0.921 354 T HN 0.360 8.614 8.240 0.023 0.000 0.510 355 N N 0.620 119.379 118.700 0.098 0.000 2.463 355 N HA -0.051 nan 4.740 nan 0.000 0.181 355 N C -0.585 175.055 175.510 0.216 0.000 1.078 355 N CA 0.590 53.728 53.050 0.146 0.000 0.902 355 N CB 0.517 39.071 38.487 0.112 0.000 0.970 355 N HN -0.542 7.832 8.380 0.069 0.047 0.451 356 I N 0.052 120.749 120.570 0.211 0.000 2.556 356 I HA -0.208 nan 4.170 nan 0.000 0.284 356 I C -0.143 176.063 176.117 0.148 0.000 1.114 356 I CA 1.334 62.728 61.300 0.158 0.000 1.418 356 I CB 0.320 38.402 38.000 0.137 0.000 1.394 356 I HN -0.727 7.551 8.210 0.185 0.044 0.552 357 K N 9.613 130.058 120.400 0.075 0.000 2.214 357 K HA 0.113 nan 4.320 nan 0.000 0.210 357 K C -0.508 176.070 176.600 -0.037 0.000 1.036 357 K CA 0.349 56.655 56.287 0.032 0.000 0.958 357 K CB 1.778 34.276 32.500 -0.003 0.000 0.973 357 K HN 0.282 8.532 8.250 0.000 0.000 0.466 358 R N -3.828 116.627 120.500 -0.076 0.000 2.855 358 R HA 0.332 nan 4.340 nan 0.000 0.266 358 R C -2.471 173.786 176.300 -0.072 0.000 1.034 358 R CA -1.178 54.772 56.100 -0.251 0.000 0.944 358 R CB 2.438 32.586 30.300 -0.253 0.000 1.219 358 R HN -0.557 7.675 8.270 -0.065 0.000 0.474 359 W N -4.358 116.819 121.300 -0.205 0.000 3.372 359 W HA 0.566 nan 4.660 nan 0.000 0.315 359 W C -2.006 174.269 176.519 -0.406 0.000 1.223 359 W CA -1.088 56.058 57.345 -0.332 0.000 1.202 359 W CB 2.086 31.370 29.460 -0.293 0.000 1.367 359 W HN -0.072 7.639 8.180 -0.782 0.000 0.531 360 A N 2.306 124.909 122.820 -0.362 0.000 2.271 360 A HA 0.405 nan 4.320 nan 0.000 0.317 360 A C -1.735 175.522 177.584 -0.546 0.000 1.245 360 A CA -1.273 50.548 52.037 -0.360 0.000 0.857 360 A CB 1.487 20.334 19.000 -0.255 0.000 1.175 360 A HN 0.602 8.498 8.150 -0.424 0.000 0.512 361 A N 3.523 126.192 122.820 -0.251 0.000 2.621 361 A HA 0.260 nan 4.320 nan 0.000 0.329 361 A C -0.708 176.881 177.584 0.008 0.000 1.458 361 A CA -0.667 51.338 52.037 -0.054 0.000 1.052 361 A CB -0.257 18.841 19.000 0.164 0.000 1.142 361 A HN 0.457 8.516 8.150 -0.152 0.000 0.523 362 S N 4.787 120.503 115.700 0.027 0.000 2.651 362 S HA 0.371 nan 4.470 nan 0.000 0.291 362 S C -1.358 173.284 174.600 0.069 0.000 1.141 362 S CA -2.475 55.742 58.200 0.028 0.000 1.027 362 S CB 0.904 64.102 63.200 -0.002 0.000 1.043 362 S HN -0.541 7.789 8.310 0.035 0.000 0.530 363 P HA -0.103 nan 4.420 nan 0.000 0.218 363 P C -0.251 177.075 177.300 0.042 0.000 1.148 363 P CA 1.986 65.110 63.100 0.040 0.000 0.822 363 P CB 0.393 32.106 31.700 0.023 0.000 0.784 364 K N -4.794 115.630 120.400 0.039 0.000 2.380 364 K HA 0.100 nan 4.320 nan 0.000 0.200 364 K C -0.097 176.532 176.600 0.048 0.000 1.201 364 K CA 0.180 56.489 56.287 0.036 0.000 0.916 364 K CB 1.340 33.852 32.500 0.021 0.000 1.187 364 K HN -0.240 8.004 8.250 0.034 0.026 0.498 365 S N -2.044 113.685 115.700 0.049 0.000 2.713 365 S HA 0.433 nan 4.470 nan 0.000 0.283 365 S C -2.048 172.636 174.600 0.140 0.000 1.161 365 S CA -1.155 57.079 58.200 0.058 0.000 0.999 365 S CB 1.325 64.529 63.200 0.008 0.000 1.039 365 S HN -0.650 7.681 8.310 0.035 0.000 0.548 366 F N 1.531 121.443 119.950 -0.064 0.000 3.051 366 F HA 0.162 nan 4.527 nan 0.000 0.363 366 F C -2.174 173.588 175.800 -0.063 0.000 1.257 366 F CA -0.263 57.703 58.000 -0.057 0.000 1.126 366 F CB 3.262 42.212 39.000 -0.082 0.000 1.476 366 F HN -0.252 8.112 8.300 0.107 0.000 0.576 367 T N 9.092 123.508 114.554 -0.229 0.000 2.749 367 T HA 0.363 nan 4.350 nan 0.000 0.295 367 T C -1.334 173.287 174.700 -0.132 0.000 0.936 367 T CA 0.233 62.264 62.100 -0.115 0.000 1.060 367 T CB -0.058 68.753 68.868 -0.096 0.000 0.904 367 T HN 0.078 8.104 8.240 -0.357 0.000 0.500 368 L N 6.928 128.128 121.223 -0.038 0.000 2.296 368 L HA 0.582 nan 4.340 nan 0.000 0.286 368 L C -2.113 174.520 176.870 -0.396 0.000 1.023 368 L CA -0.816 53.903 54.840 -0.202 0.000 0.812 368 L CB 2.010 43.940 42.059 -0.214 0.000 1.223 368 L HN -0.015 8.235 8.230 0.034 0.000 0.421 369 D N 2.839 122.969 120.400 -0.449 0.000 2.308 369 D HA 0.317 nan 4.640 nan 0.000 0.242 369 D C -1.693 174.282 176.300 -0.542 0.000 1.059 369 D CA -1.354 52.401 54.000 -0.409 0.000 0.830 369 D CB 2.883 43.585 40.800 -0.163 0.000 1.161 369 D HN -0.096 8.080 8.370 -0.324 0.000 0.494 370 F N 3.236 123.118 119.950 -0.113 0.000 2.507 370 F HA 0.536 nan 4.527 nan 0.000 0.327 370 F C -0.123 175.676 175.800 -0.002 0.000 1.068 370 F CA -1.201 56.773 58.000 -0.044 0.000 0.965 370 F CB 2.850 41.829 39.000 -0.035 0.000 1.192 370 F HN 0.123 8.317 8.300 -0.176 0.000 0.476 371 G N 0.713 109.659 108.800 0.243 0.000 2.586 371 G HA2 -0.023 nan 3.960 nan 0.000 0.199 371 G HA3 -0.023 nan 3.960 nan 0.000 0.199 371 G C -0.538 174.463 174.900 0.169 0.000 1.614 371 G CA -0.138 45.056 45.100 0.157 0.000 0.921 371 G HN 0.055 8.649 8.290 0.294 -0.127 0.428 372 D N 1.150 121.655 120.400 0.175 0.000 2.638 372 D HA 0.257 nan 4.640 nan 0.000 0.245 372 D C -1.239 175.194 176.300 0.220 0.000 1.176 372 D CA 0.746 54.836 54.000 0.150 0.000 0.996 372 D CB -0.927 39.936 40.800 0.104 0.000 1.012 372 D HN 0.048 8.522 8.370 0.174 0.000 0.515 373 Y N -0.007 120.341 120.300 0.079 0.000 3.213 373 Y HA 0.005 nan 4.550 nan 0.000 0.208 373 Y C -1.527 174.406 175.900 0.054 0.000 1.044 373 Y CA 0.828 58.960 58.100 0.054 0.000 1.520 373 Y CB 3.140 41.642 38.460 0.069 0.000 1.447 373 Y HN -0.570 7.819 8.280 0.256 0.045 0.393 374 Q N 1.358 121.336 119.800 0.298 0.000 2.293 374 Q HA 0.073 nan 4.340 nan 0.000 0.261 374 Q C -0.353 175.734 176.000 0.144 0.000 0.960 374 Q CA -0.478 55.466 55.803 0.235 0.000 0.882 374 Q CB 1.390 30.312 28.738 0.307 0.000 1.275 374 Q HN -0.006 8.482 8.270 0.364 0.000 0.445 375 D N 6.569 127.029 120.400 0.101 0.000 2.216 375 D HA -0.007 nan 4.640 nan 0.000 0.208 375 D C 0.663 177.014 176.300 0.085 0.000 0.960 375 D CA 0.483 54.526 54.000 0.073 0.000 0.861 375 D CB 0.701 41.533 40.800 0.054 0.000 0.985 375 D HN 0.330 8.758 8.370 0.096 0.000 0.493 376 G N -1.911 106.964 108.800 0.126 0.000 2.531 376 G HA2 -0.078 nan 3.960 nan 0.000 0.253 376 G HA3 -0.078 nan 3.960 nan 0.000 0.253 376 G C -1.704 173.287 174.900 0.152 0.000 1.439 376 G CA -0.288 44.915 45.100 0.172 0.000 1.056 376 G HN -0.423 7.953 8.290 0.142 0.000 0.555 377 Y N -1.821 118.596 120.300 0.195 0.000 2.485 377 Y HA 0.190 nan 4.550 nan 0.000 0.345 377 Y C -1.355 174.708 175.900 0.271 0.000 0.998 377 Y CA -0.228 57.989 58.100 0.195 0.000 1.059 377 Y CB 3.329 41.855 38.460 0.109 0.000 1.234 377 Y HN -0.404 8.091 8.280 0.357 0.000 0.461 378 Y N 6.421 126.883 120.300 0.270 0.000 2.426 378 Y HA 0.202 nan 4.550 nan 0.000 0.325 378 Y C -2.617 173.370 175.900 0.144 0.000 0.989 378 Y CA -0.892 57.311 58.100 0.172 0.000 1.284 378 Y CB 1.696 40.186 38.460 0.049 0.000 1.104 378 Y HN 0.485 9.022 8.280 0.429 0.000 0.481 379 S N 6.495 122.082 115.700 -0.189 0.000 2.707 379 S HA 0.530 nan 4.470 nan 0.000 0.303 379 S C -1.548 172.900 174.600 -0.255 0.000 1.132 379 S CA -1.400 56.694 58.200 -0.178 0.000 1.046 379 S CB 1.845 65.017 63.200 -0.047 0.000 1.004 379 S HN -0.123 8.114 8.310 -0.123 0.000 0.483 380 V N -2.573 117.183 119.914 -0.263 0.000 3.019 380 V HA 0.647 nan 4.120 nan 0.000 0.317 380 V C -2.107 173.960 176.094 -0.044 0.000 1.094 380 V CA -3.116 59.080 62.300 -0.173 0.000 1.000 380 V CB 2.378 34.071 31.823 -0.216 0.000 1.060 380 V HN -0.368 7.693 8.190 -0.215 0.000 0.443 381 Q N -0.427 119.361 119.800 -0.020 0.000 2.322 381 Q HA 0.301 nan 4.340 nan 0.000 0.256 381 Q C -1.134 174.870 176.000 0.007 0.000 0.960 381 Q CA -0.792 55.016 55.803 0.008 0.000 0.934 381 Q CB 1.812 30.557 28.738 0.012 0.000 1.200 381 Q HN -0.063 8.193 8.270 -0.023 0.000 0.435 382 T N 7.130 121.688 114.554 0.007 0.000 2.856 382 T HA 0.548 nan 4.350 nan 0.000 0.283 382 T C 0.284 174.984 174.700 0.000 0.000 1.008 382 T CA -1.781 60.301 62.100 -0.030 0.000 0.997 382 T CB 1.670 70.440 68.868 -0.163 0.000 0.992 382 T HN 0.085 8.346 8.240 0.036 0.000 0.454 383 T N 1.938 116.502 114.554 0.016 0.000 3.035 383 T HA 0.095 nan 4.350 nan 0.000 0.259 383 T C 1.289 176.005 174.700 0.026 0.000 1.078 383 T CA 1.089 63.209 62.100 0.033 0.000 1.132 383 T CB 0.280 69.181 68.868 0.055 0.000 0.900 383 T HN 0.647 8.905 8.240 0.030 0.000 0.480 384 E N 3.215 123.413 120.200 -0.002 0.000 3.406 384 E HA 0.326 nan 4.350 nan 0.000 0.210 384 E C 0.087 176.595 176.600 -0.153 0.000 1.167 384 E CA -1.263 55.120 56.400 -0.027 0.000 1.132 384 E CB 0.187 29.924 29.700 0.061 0.000 1.309 384 E HN -0.519 7.830 8.360 -0.018 0.000 0.424 385 G N 1.178 109.934 108.800 -0.072 0.000 2.422 385 G HA2 -0.275 nan 3.960 nan 0.000 0.218 385 G HA3 -0.275 nan 3.960 nan 0.000 0.218 385 G C 0.620 175.548 174.900 0.047 0.000 1.140 385 G CA 1.708 46.795 45.100 -0.021 0.000 0.775 385 G HN 0.347 8.632 8.290 -0.008 0.000 0.545 386 E N -0.092 120.131 120.200 0.038 0.000 2.150 386 E HA -0.346 nan 4.350 nan 0.000 0.193 386 E C 2.140 178.733 176.600 -0.011 0.000 0.985 386 E CA 3.084 59.513 56.400 0.049 0.000 0.814 386 E CB -0.579 29.146 29.700 0.041 0.000 0.752 386 E HN 0.179 8.555 8.360 0.027 0.000 0.466 387 Q N -1.167 118.591 119.800 -0.069 0.000 2.123 387 Q HA -0.193 nan 4.340 nan 0.000 0.199 387 Q C 2.263 178.134 176.000 -0.215 0.000 0.966 387 Q CA 2.924 58.673 55.803 -0.089 0.000 0.845 387 Q CB -0.575 28.155 28.738 -0.012 0.000 0.907 387 Q HN 0.202 8.430 8.270 -0.070 0.000 0.439 388 I N -0.354 119.964 120.570 -0.419 0.000 2.252 388 I HA -0.485 nan 4.170 nan 0.000 0.245 388 I C 1.362 177.245 176.117 -0.391 0.000 1.102 388 I CA 3.501 64.451 61.300 -0.583 0.000 1.385 388 I CB -0.278 37.147 38.000 -0.958 0.000 1.064 388 I HN -0.678 7.275 8.210 -0.429 0.000 0.414 389 A N -1.377 121.332 122.820 -0.184 0.000 1.902 389 A HA -0.390 nan 4.320 nan 0.000 0.217 389 A C 1.912 179.471 177.584 -0.042 0.000 1.181 389 A CA 3.215 55.221 52.037 -0.052 0.000 0.623 389 A CB -0.971 18.238 19.000 0.348 0.000 0.818 389 A HN -0.432 7.650 8.150 -0.114 0.000 0.443 390 Q N -1.247 118.531 119.800 -0.037 0.000 2.167 390 Q HA -0.240 nan 4.340 nan 0.000 0.202 390 Q C 2.360 178.269 176.000 -0.151 0.000 0.970 390 Q CA 2.686 58.464 55.803 -0.041 0.000 0.855 390 Q CB 0.121 28.841 28.738 -0.031 0.000 0.911 390 Q HN -0.663 7.582 8.270 -0.042 0.000 0.438 391 L N 0.078 121.159 121.223 -0.237 0.000 2.056 391 L HA -0.285 nan 4.340 nan 0.000 0.207 391 L C 1.845 178.401 176.870 -0.523 0.000 1.078 391 L CA 3.079 57.676 54.840 -0.405 0.000 0.749 391 L CB 0.014 41.897 42.059 -0.294 0.000 0.901 391 L HN -0.633 7.469 8.230 -0.214 0.000 0.433 392 I N -1.801 118.562 120.570 -0.344 0.000 2.252 392 I HA -0.593 nan 4.170 nan 0.000 0.245 392 I C 1.468 177.505 176.117 -0.132 0.000 1.102 392 I CA 4.186 65.329 61.300 -0.262 0.000 1.385 392 I CB -0.436 37.204 38.000 -0.600 0.000 1.064 392 I HN -0.599 7.397 8.210 -0.358 0.000 0.414 393 A N -1.177 121.604 122.820 -0.065 0.000 1.902 393 A HA -0.287 nan 4.320 nan 0.000 0.217 393 A C 2.213 179.819 177.584 0.037 0.000 1.181 393 A CA 3.238 55.348 52.037 0.122 0.000 0.623 393 A CB -0.923 18.199 19.000 0.203 0.000 0.818 393 A HN -0.456 7.622 8.150 -0.120 0.000 0.443 394 G N -2.434 106.316 108.800 -0.084 0.000 2.408 394 G HA2 -0.248 nan 3.960 nan 0.000 0.217 394 G HA3 -0.248 nan 3.960 nan 0.000 0.217 394 G C 1.253 176.140 174.900 -0.020 0.000 1.150 394 G CA 1.794 46.837 45.100 -0.095 0.000 0.776 394 G HN -0.472 7.726 8.290 -0.154 0.000 0.542 395 Y N 1.254 121.556 120.300 0.004 0.000 2.242 395 Y HA -0.254 nan 4.550 nan 0.000 0.291 395 Y C 2.359 178.268 175.900 0.016 0.000 1.137 395 Y CA 1.526 59.627 58.100 0.001 0.000 1.181 395 Y CB -0.507 37.942 38.460 -0.018 0.000 0.989 395 Y HN -0.767 7.384 8.280 -0.215 0.000 0.527 396 I N -1.208 119.471 120.570 0.181 0.000 2.315 396 I HA -0.584 nan 4.170 nan 0.000 0.248 396 I C 1.708 177.885 176.117 0.101 0.000 1.117 396 I CA 4.055 65.435 61.300 0.133 0.000 1.404 396 I CB -0.421 37.666 38.000 0.145 0.000 1.071 396 I HN -0.703 7.605 8.210 0.163 0.000 0.419 397 D N 0.558 121.012 120.400 0.089 0.000 2.144 397 D HA -0.264 nan 4.640 nan 0.000 0.199 397 D C 2.540 178.878 176.300 0.062 0.000 0.984 397 D CA 3.841 57.880 54.000 0.065 0.000 0.834 397 D CB 0.308 41.137 40.800 0.049 0.000 0.955 397 D HN -0.748 7.677 8.370 0.091 0.000 0.465 398 I N -1.098 119.520 120.570 0.079 0.000 2.315 398 I HA -0.361 nan 4.170 nan 0.000 0.248 398 I C 1.934 178.087 176.117 0.059 0.000 1.117 398 I CA 3.122 64.465 61.300 0.072 0.000 1.404 398 I CB 0.146 38.205 38.000 0.099 0.000 1.071 398 I HN -0.711 7.559 8.210 0.100 0.000 0.419 399 I N -1.114 119.495 120.570 0.064 0.000 2.252 399 I HA -0.416 nan 4.170 nan 0.000 0.245 399 I C 1.506 177.648 176.117 0.040 0.000 1.102 399 I CA 3.323 64.651 61.300 0.047 0.000 1.385 399 I CB 0.193 38.221 38.000 0.048 0.000 1.064 399 I HN -0.752 7.507 8.210 0.082 0.000 0.414 400 L N -1.254 119.996 121.223 0.045 0.000 2.131 400 L HA -0.270 nan 4.340 nan 0.000 0.210 400 L C 0.982 177.870 176.870 0.030 0.000 1.092 400 L CA 1.810 56.672 54.840 0.037 0.000 0.759 400 L CB -0.055 42.027 42.059 0.039 0.000 0.903 400 L HN -0.602 7.660 8.230 0.054 0.000 0.435 401 K N 0.000 120.419 120.400 0.031 0.000 2.780 401 K HA 0.000 nan 4.320 nan 0.000 0.191 401 K CA 0.000 56.302 56.287 0.026 0.000 0.838 401 K CB 0.000 32.516 32.500 0.027 0.000 1.064 401 K HN 0.000 8.254 8.250 0.037 0.018 0.543