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 1c48_1_D DATA FIRST_RESID 401 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GTFSEVIFR 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 401 T HA 0.000 nan 4.350 nan 0.000 0.000 401 T C 0.000 174.691 174.700 -0.014 0.000 0.000 401 T CA 0.000 62.095 62.100 -0.008 0.000 0.000 401 T CB 0.000 68.865 68.868 -0.005 0.000 0.000 402 P HA 0.370 nan 4.420 nan 0.000 0.276 402 P C -0.902 176.377 177.300 -0.035 0.000 1.244 402 P CA -0.427 62.660 63.100 -0.022 0.000 0.801 402 P CB 0.760 32.450 31.700 -0.016 0.000 1.006 403 D N 0.387 120.763 120.400 -0.040 0.000 2.350 403 D HA 0.043 4.682 4.640 -0.001 0.000 0.249 403 D C 0.644 176.905 176.300 -0.064 0.000 1.119 403 D CA -0.124 53.841 54.000 -0.058 0.000 0.886 403 D CB 1.537 42.304 40.800 -0.055 0.000 1.195 403 D HN 0.387 nan 8.370 nan 0.000 0.437 404 c N 2.418 120.963 118.600 -0.093 0.000 2.393 404 c HA 0.233 4.802 4.570 -0.001 0.000 0.332 404 c C 0.199 174.226 174.090 -0.105 0.000 1.423 404 c CA 0.339 56.610 56.329 -0.098 0.000 2.097 404 c CB 0.117 42.549 42.510 -0.130 0.000 2.274 404 c HN 0.588 nan 8.230 nan 0.000 0.570 405 V N -0.765 119.066 119.914 -0.138 0.000 3.120 405 V HA 0.679 4.798 4.120 -0.001 0.000 0.303 405 V C -0.934 175.076 176.094 -0.139 0.000 1.238 405 V CA -0.137 62.086 62.300 -0.129 0.000 1.008 405 V CB 1.167 32.903 31.823 -0.145 0.000 1.064 405 V HN 0.253 nan 8.190 nan 0.000 0.434 406 T N 1.822 116.312 114.554 -0.108 0.000 2.886 406 T HA 0.966 5.315 4.350 -0.001 0.000 0.292 406 T C 0.065 174.713 174.700 -0.086 0.000 1.012 406 T CA 0.129 62.167 62.100 -0.103 0.000 0.982 406 T CB 1.408 70.230 68.868 -0.076 0.000 1.018 406 T HN 1.820 nan 8.240 nan 0.000 0.451 407 G N 1.840 110.589 108.800 -0.086 0.000 2.313 407 G HA2 0.389 4.348 3.960 -0.001 0.000 0.296 407 G HA3 0.389 4.348 3.960 -0.001 0.000 0.296 407 G C -1.767 173.100 174.900 -0.055 0.000 1.356 407 G CA -0.983 44.079 45.100 -0.064 0.000 0.833 407 G HN 0.619 nan 8.290 nan 0.000 0.552 408 K N -0.517 119.862 120.400 -0.035 0.000 2.168 408 K HA 0.495 4.814 4.320 -0.001 0.000 0.258 408 K C -0.074 176.505 176.600 -0.035 0.000 1.010 408 K CA -0.511 55.766 56.287 -0.017 0.000 0.929 408 K CB 1.802 34.302 32.500 0.001 0.000 0.998 408 K HN 0.203 nan 8.250 nan 0.000 0.479 409 V N 2.810 122.717 119.914 -0.012 0.000 2.427 409 V HA -0.022 4.098 4.120 -0.001 0.000 0.268 409 V C 1.549 177.626 176.094 -0.027 0.000 1.046 409 V CA 0.223 62.503 62.300 -0.033 0.000 0.970 409 V CB 0.718 32.562 31.823 0.034 0.000 1.001 409 V HN 0.878 nan 8.190 nan 0.000 0.476 410 E N 4.788 124.931 120.200 -0.095 0.000 2.046 410 E HA -0.050 4.299 4.350 -0.001 0.000 0.190 410 E C 0.007 176.662 176.600 0.090 0.000 0.982 410 E CA 1.072 57.459 56.400 -0.023 0.000 0.800 410 E CB 0.344 30.005 29.700 -0.066 0.000 0.756 410 E HN 0.810 nan 8.360 nan 0.000 0.449 411 Y N -2.122 118.180 120.300 0.005 0.000 2.713 411 Y HA 0.497 5.046 4.550 -0.001 0.000 0.335 411 Y C -0.914 174.967 175.900 -0.030 0.000 1.222 411 Y CA -0.841 57.258 58.100 -0.003 0.000 1.061 411 Y CB 0.888 39.340 38.460 -0.014 0.000 1.314 411 Y HN -0.111 nan 8.280 nan 0.000 0.453 412 T N -0.765 113.899 114.554 0.183 0.000 2.883 412 T HA 0.711 5.060 4.350 -0.001 0.000 0.296 412 T C -1.557 173.072 174.700 -0.119 0.000 1.117 412 T CA -1.011 61.029 62.100 -0.100 0.000 1.006 412 T CB 2.533 71.304 68.868 -0.161 0.000 1.191 412 T HN 0.961 nan 8.240 nan 0.000 0.508 413 K N 0.778 120.916 120.400 -0.436 0.000 2.513 413 K HA 0.444 4.764 4.320 -0.001 0.000 0.251 413 K C -2.066 174.328 176.600 -0.343 0.000 0.939 413 K CA -0.882 55.262 56.287 -0.237 0.000 0.793 413 K CB 2.196 34.661 32.500 -0.060 0.000 1.241 413 K HN 0.756 nan 8.250 nan 0.000 0.431 414 Y N 4.014 124.240 120.300 -0.124 0.000 2.327 414 Y HA 0.346 4.896 4.550 -0.000 0.000 0.336 414 Y C -0.561 175.346 175.900 0.011 0.000 1.035 414 Y CA -0.205 57.935 58.100 0.067 0.000 1.165 414 Y CB 0.835 39.388 38.460 0.154 0.000 1.181 414 Y HN 0.575 nan 8.280 nan 0.000 0.494 415 N N 4.104 122.602 118.700 -0.336 0.000 2.472 415 N HA 0.051 4.790 4.740 -0.001 0.000 0.289 415 N C 0.215 175.662 175.510 -0.104 0.000 1.156 415 N CA -0.339 52.613 53.050 -0.164 0.000 0.940 415 N CB 1.426 39.795 38.487 -0.196 0.000 1.200 415 N HN 0.840 nan 8.380 nan 0.000 0.511 416 D N -0.027 120.368 120.400 -0.007 0.000 2.265 416 D HA -0.174 4.465 4.640 -0.001 0.000 0.208 416 D C 0.508 176.817 176.300 0.016 0.000 0.977 416 D CA 1.107 55.131 54.000 0.040 0.000 0.871 416 D CB 0.127 40.942 40.800 0.025 0.000 0.925 416 D HN 0.576 nan 8.370 nan 0.000 0.485 417 D N -1.168 119.207 120.400 -0.043 0.000 2.319 417 D HA -0.032 4.608 4.640 -0.001 0.000 0.230 417 D C 0.082 176.377 176.300 -0.009 0.000 1.094 417 D CA 0.156 54.147 54.000 -0.015 0.000 0.856 417 D CB -0.133 40.646 40.800 -0.035 0.000 0.915 417 D HN 0.143 nan 8.370 nan 0.000 0.517 418 D N -0.568 119.759 120.400 -0.122 0.000 2.946 418 D HA -0.168 4.472 4.640 -0.001 0.000 0.202 418 D C 0.277 176.411 176.300 -0.276 0.000 1.068 418 D CA 1.444 55.293 54.000 -0.253 0.000 1.011 418 D CB -2.036 38.771 40.800 0.012 0.000 1.105 418 D HN 0.577 nan 8.370 nan 0.000 0.425 419 T N -2.067 112.395 114.554 -0.152 0.000 2.754 419 T HA 0.524 4.874 4.350 -0.001 0.000 0.286 419 T C -0.058 174.600 174.700 -0.069 0.000 0.997 419 T CA -0.624 61.484 62.100 0.013 0.000 0.982 419 T CB 1.652 70.628 68.868 0.180 0.000 1.027 419 T HN 0.080 nan 8.240 nan 0.000 0.529 420 F N 0.002 119.915 119.950 -0.061 0.000 2.547 420 F HA 0.532 5.058 4.527 -0.002 0.000 0.316 420 F C -0.505 175.375 175.800 0.133 0.000 1.121 420 F CA -0.503 57.475 58.000 -0.036 0.000 0.911 420 F CB 2.210 41.211 39.000 0.002 0.000 1.179 420 F HN 0.744 nan 8.300 nan 0.000 0.443 421 T N 5.509 119.926 114.554 -0.229 0.000 2.823 421 T HA 0.644 4.993 4.350 -0.001 0.000 0.279 421 T C -0.871 173.734 174.700 -0.158 0.000 0.998 421 T CA -0.557 61.526 62.100 -0.028 0.000 0.994 421 T CB 1.433 70.294 68.868 -0.012 0.000 0.960 421 T HN 0.561 nan 8.240 nan 0.000 0.448 422 V N 0.637 120.558 119.914 0.010 0.000 2.769 422 V HA 0.890 5.009 4.120 -0.001 0.000 0.312 422 V C -0.810 175.134 176.094 -0.251 0.000 1.061 422 V CA -1.260 60.977 62.300 -0.105 0.000 0.931 422 V CB 1.930 33.764 31.823 0.019 0.000 1.010 422 V HN 0.646 nan 8.190 nan 0.000 0.433 423 K N 2.852 122.959 120.400 -0.488 0.000 2.339 423 K HA 0.773 5.092 4.320 -0.001 0.000 0.264 423 K C -1.496 174.897 176.600 -0.347 0.000 0.986 423 K CA -0.438 55.519 56.287 -0.551 0.000 0.866 423 K CB 1.415 33.181 32.500 -1.223 0.000 1.103 423 K HN 0.787 nan 8.250 nan 0.000 0.441 424 V N 4.439 124.210 119.914 -0.240 0.000 2.623 424 V HA 0.678 4.797 4.120 -0.001 0.000 0.304 424 V C 0.710 176.721 176.094 -0.139 0.000 1.054 424 V CA -0.039 62.153 62.300 -0.180 0.000 0.882 424 V CB 0.969 32.672 31.823 -0.200 0.000 1.002 424 V HN 1.038 nan 8.190 nan 0.000 0.424 425 G N 4.869 113.609 108.800 -0.101 0.000 2.611 425 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.301 425 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.301 425 G C 0.368 175.233 174.900 -0.059 0.000 1.233 425 G CA 0.743 45.801 45.100 -0.071 0.000 0.993 425 G HN 1.121 nan 8.290 nan 0.000 0.553 426 D N 0.785 121.157 120.400 -0.046 0.000 2.358 426 D HA 0.246 4.885 4.640 -0.001 0.000 0.224 426 D C 0.429 176.714 176.300 -0.025 0.000 1.123 426 D CA 0.368 54.353 54.000 -0.025 0.000 0.833 426 D CB 0.240 41.034 40.800 -0.010 0.000 0.946 426 D HN 0.367 nan 8.370 nan 0.000 0.505 427 K N 0.798 121.164 120.400 -0.058 0.000 2.345 427 K HA 0.346 4.666 4.320 -0.001 0.000 0.255 427 K C -0.299 176.251 176.600 -0.082 0.000 0.934 427 K CA -0.466 55.786 56.287 -0.057 0.000 0.801 427 K CB 2.397 34.846 32.500 -0.085 0.000 1.137 427 K HN 0.110 nan 8.250 nan 0.000 0.424 428 E N 3.023 123.205 120.200 -0.030 0.000 2.200 428 E HA 0.384 4.733 4.350 -0.001 0.000 0.283 428 E C -0.521 176.099 176.600 0.035 0.000 1.015 428 E CA -0.384 56.007 56.400 -0.016 0.000 0.819 428 E CB 1.023 30.756 29.700 0.056 0.000 1.081 428 E HN 0.277 nan 8.360 nan 0.000 0.397 429 L N 3.678 124.936 121.223 0.058 0.000 2.371 429 L HA 0.594 4.934 4.340 -0.001 0.000 0.262 429 L C -0.719 176.412 176.870 0.435 0.000 1.006 429 L CA -1.178 53.760 54.840 0.163 0.000 0.818 429 L CB 1.168 43.197 42.059 -0.049 0.000 1.354 429 L HN 0.496 nan 8.230 nan 0.000 0.415 430 F N -0.816 119.321 119.950 0.311 0.000 2.603 430 F HA 0.864 5.390 4.527 -0.001 0.000 0.317 430 F C -0.533 175.188 175.800 -0.132 0.000 1.066 430 F CA -0.747 57.361 58.000 0.180 0.000 0.941 430 F CB 2.031 41.061 39.000 0.050 0.000 1.291 430 F HN 0.329 nan 8.300 nan 0.000 0.472 431 T N 1.001 115.389 114.554 -0.278 0.000 2.900 431 T HA 0.299 4.649 4.350 -0.001 0.000 0.295 431 T C -0.011 174.644 174.700 -0.074 0.000 1.044 431 T CA -0.563 61.174 62.100 -0.604 0.000 0.995 431 T CB 1.082 69.296 68.868 -1.089 0.000 1.072 431 T HN 0.912 nan 8.240 nan 0.000 0.473 432 N N 2.648 121.306 118.700 -0.069 0.000 2.280 432 N HA 0.038 4.777 4.740 -0.001 0.000 0.192 432 N C -0.187 175.412 175.510 0.147 0.000 1.109 432 N CA -0.293 52.828 53.050 0.118 0.000 0.855 432 N CB 0.176 38.725 38.487 0.102 0.000 0.974 432 N HN 0.288 nan 8.380 nan 0.000 0.482 433 R N 0.902 121.426 120.500 0.040 0.000 2.220 433 R HA 0.080 4.420 4.340 -0.001 0.000 0.340 433 R C 0.304 176.745 176.300 0.235 0.000 1.076 433 R CA -0.552 55.592 56.100 0.074 0.000 0.920 433 R CB -0.306 29.983 30.300 -0.018 0.000 1.062 433 R HN 0.206 nan 8.270 nan 0.000 0.469 434 W N 2.339 123.615 121.300 -0.039 0.000 2.321 434 W HA -0.133 4.527 4.660 -0.000 0.000 0.306 434 W C 1.542 178.027 176.519 -0.057 0.000 1.217 434 W CA 0.616 57.942 57.345 -0.031 0.000 1.257 434 W CB -0.847 28.611 29.460 -0.002 0.000 1.145 434 W HN 0.651 nan 8.180 nan 0.000 0.509 435 N N 0.052 118.868 118.700 0.193 0.000 2.132 435 N HA -0.198 4.541 4.740 -0.001 0.000 0.191 435 N C 1.669 177.204 175.510 0.042 0.000 1.015 435 N CA 1.490 54.592 53.050 0.088 0.000 0.864 435 N CB -0.674 37.854 38.487 0.068 0.000 1.006 435 N HN 0.133 nan 8.380 nan 0.000 0.430 436 L N 1.036 122.293 121.223 0.057 0.000 2.376 436 L HA -0.115 4.225 4.340 -0.001 0.000 0.219 436 L C 2.233 179.077 176.870 -0.044 0.000 1.133 436 L CA 0.576 55.468 54.840 0.086 0.000 0.816 436 L CB -0.241 41.903 42.059 0.141 0.000 0.933 436 L HN 0.248 nan 8.230 nan 0.000 0.449 437 Q N -0.459 119.190 119.800 -0.251 0.000 1.993 437 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 437 Q C 2.419 178.118 176.000 -0.502 0.000 0.984 437 Q CA 1.834 57.166 55.803 -0.785 0.000 0.837 437 Q CB -0.252 28.015 28.738 -0.785 0.000 0.902 437 Q HN 0.346 nan 8.270 nan 0.000 0.423 438 S N 1.054 116.602 115.700 -0.254 0.000 2.383 438 S HA -0.122 4.347 4.470 -0.001 0.000 0.229 438 S C 1.994 176.540 174.600 -0.091 0.000 1.030 438 S CA 1.030 59.146 58.200 -0.140 0.000 1.002 438 S CB -0.260 62.883 63.200 -0.095 0.000 0.829 438 S HN 0.243 nan 8.310 nan 0.000 0.467 439 L N 0.619 121.786 121.223 -0.092 0.000 2.056 439 L HA -0.071 4.269 4.340 -0.001 0.000 0.207 439 L C 2.202 179.111 176.870 0.066 0.000 1.078 439 L CA 0.983 55.736 54.840 -0.145 0.000 0.749 439 L CB -0.577 41.310 42.059 -0.285 0.000 0.901 439 L HN 0.278 nan 8.230 nan 0.000 0.433 440 L N -0.702 120.653 121.223 0.221 0.000 2.093 440 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 440 L C 2.523 179.575 176.870 0.302 0.000 1.085 440 L CA 0.684 55.749 54.840 0.376 0.000 0.755 440 L CB -0.365 41.992 42.059 0.498 0.000 0.904 440 L HN 0.219 nan 8.230 nan 0.000 0.435 441 L N -0.844 120.516 121.223 0.228 0.000 2.056 441 L HA -0.159 4.181 4.340 -0.001 0.000 0.207 441 L C 2.593 179.545 176.870 0.136 0.000 1.078 441 L CA 1.640 56.618 54.840 0.229 0.000 0.749 441 L CB -0.408 41.765 42.059 0.190 0.000 0.901 441 L HN 0.080 nan 8.230 nan 0.000 0.433 442 S N -0.202 115.544 115.700 0.077 0.000 2.359 442 S HA -0.203 4.266 4.470 -0.001 0.000 0.224 442 S C 2.102 176.744 174.600 0.070 0.000 1.035 442 S CA 1.225 59.449 58.200 0.040 0.000 1.018 442 S CB -0.650 62.534 63.200 -0.027 0.000 0.876 442 S HN 0.672 nan 8.310 nan 0.000 0.448 443 A N 1.123 124.017 122.820 0.123 0.000 1.902 443 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 443 A C 2.109 179.769 177.584 0.127 0.000 1.181 443 A CA 1.816 53.952 52.037 0.164 0.000 0.623 443 A CB -0.735 18.450 19.000 0.307 0.000 0.818 443 A HN 0.582 nan 8.150 nan 0.000 0.443 444 Q N -0.352 119.530 119.800 0.137 0.000 2.050 444 Q HA -0.166 4.174 4.340 -0.001 0.000 0.202 444 Q C 2.009 178.061 176.000 0.087 0.000 0.980 444 Q CA 1.824 57.694 55.803 0.111 0.000 0.840 444 Q CB -0.259 28.561 28.738 0.137 0.000 0.898 444 Q HN 0.706 nan 8.270 nan 0.000 0.424 445 I N 0.622 121.243 120.570 0.085 0.000 2.163 445 I HA -0.271 3.899 4.170 -0.001 0.000 0.243 445 I C 2.358 178.505 176.117 0.050 0.000 1.085 445 I CA 1.816 63.154 61.300 0.063 0.000 1.347 445 I CB -0.365 37.668 38.000 0.055 0.000 1.044 445 I HN 0.423 nan 8.210 nan 0.000 0.408 446 T N -2.184 112.400 114.554 0.050 0.000 3.129 446 T HA 0.250 4.599 4.350 -0.001 0.000 0.251 446 T C 1.460 176.186 174.700 0.043 0.000 1.117 446 T CA 0.405 62.529 62.100 0.040 0.000 1.034 446 T CB 0.341 69.229 68.868 0.034 0.000 0.968 446 T HN 0.571 nan 8.240 nan 0.000 0.526 447 G N 1.667 110.497 108.800 0.050 0.000 2.143 447 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.248 447 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.248 447 G C 0.058 174.986 174.900 0.046 0.000 0.991 447 G CA 0.215 45.341 45.100 0.044 0.000 0.689 447 G HN 0.588 nan 8.290 nan 0.000 0.522 448 M N 0.751 120.390 119.600 0.065 0.000 2.245 448 M HA 0.254 4.733 4.480 -0.001 0.000 0.330 448 M C 0.830 177.169 176.300 0.064 0.000 1.098 448 M CA 0.736 56.083 55.300 0.078 0.000 1.172 448 M CB 0.385 33.066 32.600 0.134 0.000 1.467 448 M HN 0.113 nan 8.290 nan 0.000 0.454 449 T N 2.698 117.280 114.554 0.046 0.000 2.806 449 T HA 0.490 4.840 4.350 -0.001 0.000 0.290 449 T C -0.406 174.289 174.700 -0.008 0.000 0.966 449 T CA -0.731 61.375 62.100 0.010 0.000 1.060 449 T CB 0.620 69.488 68.868 -0.000 0.000 0.927 449 T HN 0.540 nan 8.240 nan 0.000 0.485 450 V N 1.369 121.244 119.914 -0.066 0.000 2.864 450 V HA 0.860 4.979 4.120 -0.001 0.000 0.314 450 V C -0.295 175.687 176.094 -0.187 0.000 1.073 450 V CA -0.733 61.465 62.300 -0.170 0.000 0.956 450 V CB 2.181 33.850 31.823 -0.256 0.000 1.023 450 V HN 0.750 nan 8.190 nan 0.000 0.435 451 T N 5.527 119.944 114.554 -0.229 0.000 2.786 451 T HA 0.637 4.987 4.350 -0.001 0.000 0.283 451 T C -0.566 173.976 174.700 -0.262 0.000 0.992 451 T CA -0.211 61.770 62.100 -0.199 0.000 0.954 451 T CB 0.980 69.764 68.868 -0.140 0.000 0.934 451 T HN 0.585 nan 8.240 nan 0.000 0.440 452 I N 3.725 124.119 120.570 -0.293 0.000 2.359 452 I HA 0.400 4.570 4.170 -0.001 0.000 0.294 452 I C 0.325 176.304 176.117 -0.231 0.000 0.987 452 I CA -0.843 60.230 61.300 -0.378 0.000 1.225 452 I CB 1.313 38.932 38.000 -0.635 0.000 1.366 452 I HN 0.486 nan 8.210 nan 0.000 0.466 453 K N 3.916 124.231 120.400 -0.142 0.000 2.274 453 K HA 0.689 5.009 4.320 -0.001 0.000 0.262 453 K C -0.350 176.229 176.600 -0.035 0.000 0.961 453 K CA -0.569 55.671 56.287 -0.079 0.000 0.833 453 K CB 2.430 34.900 32.500 -0.050 0.000 1.102 453 K HN 0.646 nan 8.250 nan 0.000 0.436 454 T N 0.829 115.357 114.554 -0.043 0.000 2.827 454 T HA 0.177 4.526 4.350 -0.001 0.000 0.328 454 T C -0.389 174.296 174.700 -0.025 0.000 1.598 454 T CA -0.650 61.439 62.100 -0.019 0.000 1.043 454 T CB 1.119 69.981 68.868 -0.010 0.000 1.447 454 T HN 0.618 nan 8.240 nan 0.000 0.491 455 N N 1.213 119.907 118.700 -0.010 0.000 2.376 455 N HA 0.219 4.958 4.740 -0.001 0.000 0.177 455 N C 1.098 176.621 175.510 0.023 0.000 1.024 455 N CA 0.656 53.710 53.050 0.006 0.000 0.893 455 N CB 0.174 38.670 38.487 0.015 0.000 0.980 455 N HN 0.639 nan 8.380 nan 0.000 0.439 456 A N 0.427 123.243 122.820 -0.006 0.000 3.033 456 A HA 0.154 4.473 4.320 -0.001 0.000 0.250 456 A C 0.059 177.507 177.584 -0.227 0.000 1.633 456 A CA -0.284 51.731 52.037 -0.037 0.000 1.290 456 A CB -0.852 18.098 19.000 -0.083 0.000 1.048 456 A HN 0.428 nan 8.150 nan 0.000 0.648 457 c N 2.736 121.299 118.600 -0.062 0.000 2.400 457 c HA 0.588 5.157 4.570 -0.001 0.000 0.457 457 c C 0.020 174.103 174.090 -0.012 0.000 1.020 457 c CA -0.242 56.035 56.329 -0.087 0.000 1.258 457 c CB -2.500 39.987 42.510 -0.039 0.000 1.532 457 c HN 0.840 nan 8.230 nan 0.000 0.537 458 H N 0.514 119.588 119.070 0.007 0.000 3.037 458 H HA 0.380 4.935 4.556 -0.001 0.000 0.336 458 H C -0.633 174.716 175.328 0.035 0.000 1.323 458 H CA -0.843 55.215 56.048 0.017 0.000 1.159 458 H CB -0.141 29.636 29.762 0.024 0.000 1.882 458 H HN 0.218 nan 8.280 nan 0.000 0.535 459 N N 0.382 119.177 118.700 0.160 0.000 2.294 459 N HA 0.256 4.995 4.740 -0.001 0.000 0.263 459 N C 1.432 177.069 175.510 0.211 0.000 1.281 459 N CA 2.539 55.666 53.050 0.129 0.000 0.846 459 N CB 0.143 38.703 38.487 0.122 0.000 1.061 459 N HN 1.236 nan 8.380 nan 0.000 0.478 460 G N 1.300 110.191 108.800 0.152 0.000 2.179 460 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.260 460 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.260 460 G C 0.521 175.594 174.900 0.289 0.000 0.977 460 G CA 0.205 45.449 45.100 0.239 0.000 0.641 460 G HN 0.919 nan 8.290 nan 0.000 0.533 461 G N -0.769 107.974 108.800 -0.095 0.000 2.606 461 G HA2 0.542 4.502 3.960 -0.001 0.000 0.252 461 G HA3 0.542 4.502 3.960 -0.001 0.000 0.252 461 G C 0.245 175.022 174.900 -0.205 0.000 1.206 461 G CA 0.919 45.838 45.100 -0.301 0.000 0.861 461 G HN 0.732 nan 8.290 nan 0.000 0.561 462 T N -0.666 113.662 114.554 -0.377 0.000 2.902 462 T HA 0.686 5.035 4.350 -0.001 0.000 0.280 462 T C -0.761 173.796 174.700 -0.240 0.000 0.992 462 T CA -0.406 61.234 62.100 -0.766 0.000 1.015 462 T CB 0.339 68.758 68.868 -0.749 0.000 1.044 462 T HN 0.799 nan 8.240 nan 0.000 0.520 463 F N -0.233 119.471 119.950 -0.411 0.000 2.693 463 F HA 0.622 5.148 4.527 -0.001 0.000 0.309 463 F C 0.104 175.807 175.800 -0.161 0.000 1.129 463 F CA -0.591 57.273 58.000 -0.226 0.000 0.948 463 F CB 1.111 40.004 39.000 -0.179 0.000 1.315 463 F HN 0.430 nan 8.300 nan 0.000 0.447 464 S N -1.655 114.027 115.700 -0.029 0.000 2.820 464 S HA 0.369 4.838 4.470 -0.001 0.000 0.265 464 S C -0.649 173.990 174.600 0.065 0.000 1.043 464 S CA -0.325 57.812 58.200 -0.104 0.000 1.245 464 S CB -0.203 62.938 63.200 -0.099 0.000 1.187 464 S HN 0.688 nan 8.310 nan 0.000 0.673 465 E N 1.242 121.552 120.200 0.183 0.000 2.199 465 E HA 0.682 5.031 4.350 -0.001 0.000 0.265 465 E C -1.543 175.115 176.600 0.096 0.000 0.882 465 E CA -0.785 55.682 56.400 0.112 0.000 0.759 465 E CB 2.451 32.180 29.700 0.048 0.000 1.148 465 E HN 0.167 nan 8.360 nan 0.000 0.412 466 V N 3.848 123.763 119.914 0.002 0.000 2.888 466 V HA 0.441 4.561 4.120 -0.001 0.000 0.309 466 V C -0.564 175.358 176.094 -0.286 0.000 1.114 466 V CA -0.760 61.410 62.300 -0.217 0.000 0.940 466 V CB 1.985 33.571 31.823 -0.395 0.000 1.021 466 V HN 0.605 nan 8.190 nan 0.000 0.426 467 I N 3.720 124.093 120.570 -0.328 0.000 2.354 467 I HA 0.486 4.656 4.170 -0.001 0.000 0.292 467 I C -1.096 174.821 176.117 -0.333 0.000 0.989 467 I CA -0.215 60.958 61.300 -0.213 0.000 1.188 467 I CB 1.382 39.320 38.000 -0.104 0.000 1.342 467 I HN 0.421 nan 8.210 nan 0.000 0.457 468 F N 5.938 125.895 119.950 0.010 0.000 2.415 468 F HA 0.572 5.098 4.527 -0.001 0.000 0.348 468 F C 0.631 176.434 175.800 0.005 0.000 1.119 468 F CA -0.375 57.631 58.000 0.010 0.000 1.069 468 F CB 0.941 39.952 39.000 0.018 0.000 1.124 468 F HN 0.339 nan 8.300 nan 0.000 0.472 469 R N 0.000 120.588 120.500 0.147 0.000 2.786 469 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 469 R CA 0.000 56.153 56.100 0.088 0.000 0.921 469 R CB 0.000 30.323 30.300 0.037 0.000 0.687 469 R HN 0.000 nan 8.270 nan 0.000 0.535