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 2fj2_1_C DATA FIRST_RESID 4 DATA SEQUENCE SWHRPDKccL GYQKRPLPQV LLSSWYPTSQ LcSKPGVIFL TKRGRQVcAD DATA SEQUENCE KSKDWVKKLM QQLPVTAR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.627 174.600 0.045 0.000 1.055 4 S CA 0.000 58.222 58.200 0.036 0.000 1.107 4 S CB 0.000 63.228 63.200 0.047 0.000 0.593 5 W N 1.184 122.513 121.300 0.048 0.000 2.175 5 W HA 0.703 5.363 4.660 0.000 0.000 0.350 5 W C -0.223 176.317 176.519 0.034 0.000 0.877 5 W CA 0.076 57.433 57.345 0.021 0.000 1.544 5 W CB -0.611 28.840 29.460 -0.015 0.000 1.585 5 W HN 0.987 nan 8.180 nan 0.000 0.347 6 H N 1.207 120.277 119.070 -0.001 0.000 3.727 6 H HA 0.404 4.960 4.556 -0.000 0.000 0.205 6 H C 0.812 176.141 175.328 0.002 0.000 1.200 6 H CA -0.028 56.020 56.048 0.001 0.000 1.323 6 H CB -0.217 29.546 29.762 0.001 0.000 2.691 6 H HN 0.766 nan 8.280 nan 0.000 0.531 7 R N 1.259 121.819 120.500 0.100 0.000 2.774 7 R HA 0.377 4.717 4.340 0.000 0.000 0.269 7 R C -1.772 174.574 176.300 0.077 0.000 1.068 7 R CA -0.581 55.562 56.100 0.071 0.000 1.180 7 R CB -1.198 29.123 30.300 0.035 0.000 1.077 7 R HN 0.317 nan 8.270 nan 0.000 0.513 8 P HA 0.486 nan 4.420 nan 0.000 0.275 8 P C -0.662 176.665 177.300 0.045 0.000 1.270 8 P CA 0.304 63.434 63.100 0.050 0.000 0.791 8 P CB 0.288 32.010 31.700 0.036 0.000 1.089 9 D N -0.726 119.699 120.400 0.043 0.000 2.756 9 D HA 0.323 4.963 4.640 0.000 0.000 0.226 9 D C -0.564 175.763 176.300 0.045 0.000 1.186 9 D CA -0.784 53.242 54.000 0.044 0.000 0.845 9 D CB 1.049 41.874 40.800 0.042 0.000 1.610 9 D HN 0.132 nan 8.370 nan 0.000 0.465 10 K N 0.608 121.043 120.400 0.059 0.000 2.402 10 K HA 0.420 4.740 4.320 0.000 0.000 0.285 10 K C -0.637 175.985 176.600 0.037 0.000 1.054 10 K CA -0.356 55.966 56.287 0.058 0.000 1.001 10 K CB 0.190 32.749 32.500 0.099 0.000 0.946 10 K HN 0.595 nan 8.250 nan 0.000 0.473 11 c N 2.448 121.060 118.600 0.019 0.000 2.493 11 c HA 0.385 4.955 4.570 0.000 0.000 0.326 11 c C 0.361 174.442 174.090 -0.014 0.000 1.200 11 c CA -0.947 55.385 56.329 0.005 0.000 1.739 11 c CB 1.346 43.858 42.510 0.003 0.000 2.300 11 c HN 0.746 nan 8.230 nan 0.000 0.500 12 c N 3.110 121.695 118.600 -0.024 0.000 2.303 12 c HA 0.306 4.876 4.570 0.000 0.000 0.341 12 c C 1.468 175.464 174.090 -0.156 0.000 1.244 12 c CA -0.278 56.013 56.329 -0.063 0.000 1.765 12 c CB -1.197 41.315 42.510 0.004 0.000 2.379 12 c HN 0.847 nan 8.230 nan 0.000 0.530 13 L N 2.548 123.667 121.223 -0.175 0.000 2.556 13 L HA 0.310 4.650 4.340 0.000 0.000 0.226 13 L C 1.245 177.940 176.870 -0.290 0.000 1.089 13 L CA 0.367 55.096 54.840 -0.186 0.000 0.864 13 L CB -0.266 41.733 42.059 -0.099 0.000 1.067 13 L HN 0.818 nan 8.230 nan 0.000 0.477 14 G N -1.534 107.049 108.800 -0.362 0.000 2.694 14 G HA2 0.574 4.534 3.960 0.000 0.000 0.290 14 G HA3 0.574 4.534 3.960 0.000 0.000 0.290 14 G C -2.008 172.623 174.900 -0.449 0.000 1.386 14 G CA -0.278 44.583 45.100 -0.400 0.000 0.872 14 G HN -0.209 nan 8.290 nan 0.000 0.475 15 Y N -0.978 119.355 120.300 0.054 0.000 2.630 15 Y HA 0.642 5.192 4.550 -0.000 0.000 0.337 15 Y C 0.288 176.260 175.900 0.121 0.000 1.051 15 Y CA -1.049 57.100 58.100 0.083 0.000 1.121 15 Y CB 1.736 40.245 38.460 0.081 0.000 1.299 15 Y HN 0.516 nan 8.280 nan 0.000 0.498 16 Q N 1.174 121.198 119.800 0.373 0.000 2.327 16 Q HA 0.240 4.580 4.340 0.000 0.000 0.254 16 Q C -0.203 175.987 176.000 0.316 0.000 0.952 16 Q CA -0.364 55.623 55.803 0.307 0.000 0.884 16 Q CB 1.305 30.256 28.738 0.355 0.000 1.224 16 Q HN 0.646 nan 8.270 nan 0.000 0.422 17 K N 2.517 123.013 120.400 0.160 0.000 2.108 17 K HA 0.161 4.481 4.320 0.000 0.000 0.204 17 K C -0.114 176.448 176.600 -0.064 0.000 1.036 17 K CA 0.713 57.056 56.287 0.093 0.000 0.965 17 K CB -0.265 32.264 32.500 0.049 0.000 0.804 17 K HN 0.464 nan 8.250 nan 0.000 0.454 18 R N 2.431 122.850 120.500 -0.136 0.000 2.347 18 R HA 0.258 4.598 4.340 0.000 0.000 0.304 18 R C -2.506 173.434 176.300 -0.601 0.000 1.072 18 R CA -1.876 54.041 56.100 -0.304 0.000 0.980 18 R CB -0.650 29.529 30.300 -0.201 0.000 0.986 18 R HN 0.040 nan 8.270 nan 0.000 0.448 19 P HA -0.107 nan 4.420 nan 0.000 0.267 19 P C -0.431 176.364 177.300 -0.841 0.000 1.195 19 P CA 0.272 62.256 63.100 -1.860 0.000 0.773 19 P CB 0.495 31.416 31.700 -1.298 0.000 0.837 20 L N 4.397 125.303 121.223 -0.528 0.000 2.326 20 L HA 0.320 4.660 4.340 0.000 0.000 0.278 20 L C -1.736 175.047 176.870 -0.146 0.000 1.092 20 L CA -2.009 52.722 54.840 -0.181 0.000 0.810 20 L CB 0.747 42.758 42.059 -0.080 0.000 1.153 20 L HN 0.241 nan 8.230 nan 0.000 0.439 21 P HA 0.005 nan 4.420 nan 0.000 0.271 21 P C -0.033 177.236 177.300 -0.052 0.000 1.220 21 P CA -0.185 62.868 63.100 -0.077 0.000 0.768 21 P CB 0.967 32.630 31.700 -0.060 0.000 0.848 22 Q N 1.888 121.666 119.800 -0.036 0.000 2.291 22 Q HA -0.077 4.263 4.340 0.000 0.000 0.206 22 Q C 1.414 177.417 176.000 0.005 0.000 0.976 22 Q CA 1.148 56.941 55.803 -0.016 0.000 0.875 22 Q CB -0.047 28.692 28.738 0.000 0.000 0.927 22 Q HN 0.299 nan 8.270 nan 0.000 0.450 23 V N 0.212 120.126 119.914 0.000 0.000 2.913 23 V HA -0.208 3.912 4.120 0.000 0.000 0.260 23 V C 1.676 177.781 176.094 0.019 0.000 1.098 23 V CA 0.915 63.221 62.300 0.010 0.000 1.121 23 V CB -0.367 31.457 31.823 0.002 0.000 0.714 23 V HN 0.243 nan 8.190 nan 0.000 0.487 24 L N -0.670 120.562 121.223 0.015 0.000 2.513 24 L HA 0.251 4.591 4.340 0.000 0.000 0.222 24 L C 0.455 177.359 176.870 0.058 0.000 1.096 24 L CA 0.853 55.710 54.840 0.029 0.000 0.857 24 L CB -0.036 42.032 42.059 0.016 0.000 1.026 24 L HN 0.178 nan 8.230 nan 0.000 0.469 25 L N -0.672 120.589 121.223 0.064 0.000 2.287 25 L HA 0.364 4.704 4.340 0.000 0.000 0.287 25 L C 1.294 178.253 176.870 0.148 0.000 1.022 25 L CA 0.138 55.055 54.840 0.127 0.000 0.814 25 L CB 0.745 42.883 42.059 0.131 0.000 1.217 25 L HN 0.088 nan 8.230 nan 0.000 0.420 26 S N 0.627 116.421 115.700 0.157 0.000 2.501 26 S HA 0.185 4.655 4.470 0.000 0.000 0.220 26 S C 0.702 175.407 174.600 0.175 0.000 0.997 26 S CA 0.327 58.610 58.200 0.138 0.000 0.919 26 S CB 0.136 63.398 63.200 0.104 0.000 0.778 26 S HN 0.806 nan 8.310 nan 0.000 0.523 27 S N -0.267 115.586 115.700 0.254 0.000 2.683 27 S HA 0.541 5.011 4.470 0.000 0.000 0.264 27 S C -1.821 173.039 174.600 0.433 0.000 1.066 27 S CA -1.006 57.370 58.200 0.293 0.000 0.846 27 S CB -0.019 63.259 63.200 0.130 0.000 1.114 27 S HN 0.872 nan 8.310 nan 0.000 0.476 28 W N -0.241 121.159 121.300 0.166 0.000 3.018 28 W HA 0.824 5.484 4.660 -0.000 0.000 0.352 28 W C -2.370 174.231 176.519 0.136 0.000 1.230 28 W CA -1.242 56.130 57.345 0.046 0.000 1.162 28 W CB 0.294 29.601 29.460 -0.254 0.000 1.483 28 W HN 1.242 nan 8.180 nan 0.000 0.584 29 Y N -2.077 118.211 120.300 -0.019 0.000 2.565 29 Y HA 0.625 5.175 4.550 -0.000 0.000 0.330 29 Y C -3.117 172.805 175.900 0.036 0.000 1.150 29 Y CA -2.870 55.076 58.100 -0.257 0.000 1.055 29 Y CB 0.898 39.226 38.460 -0.220 0.000 1.337 29 Y HN 0.132 nan 8.280 nan 0.000 0.457 30 P HA 0.198 nan 4.420 nan 0.000 0.277 30 P C -0.166 177.170 177.300 0.059 0.000 1.240 30 P CA -0.047 63.126 63.100 0.122 0.000 0.798 30 P CB 1.549 33.338 31.700 0.149 0.000 0.979 31 T N -1.235 113.330 114.554 0.018 0.000 2.754 31 T HA 0.249 4.599 4.350 0.000 0.000 0.286 31 T C 0.714 175.444 174.700 0.050 0.000 0.997 31 T CA -0.594 61.525 62.100 0.032 0.000 0.982 31 T CB -0.238 68.637 68.868 0.011 0.000 1.027 31 T HN 0.515 nan 8.240 nan 0.000 0.529 32 S N 0.235 115.965 115.700 0.050 0.000 2.568 32 S HA -0.001 4.469 4.470 0.000 0.000 0.282 32 S C 1.058 175.676 174.600 0.031 0.000 1.338 32 S CA -0.500 57.723 58.200 0.038 0.000 1.045 32 S CB 0.302 63.522 63.200 0.034 0.000 0.873 32 S HN 0.705 nan 8.310 nan 0.000 0.516 33 Q N 1.463 121.279 119.800 0.026 0.000 2.436 33 Q HA 0.094 4.434 4.340 0.000 0.000 0.209 33 Q C 1.453 177.466 176.000 0.021 0.000 0.965 33 Q CA 0.692 56.509 55.803 0.023 0.000 0.910 33 Q CB -0.247 28.502 28.738 0.019 0.000 0.980 33 Q HN 0.766 nan 8.270 nan 0.000 0.491 34 L N -0.491 120.745 121.223 0.022 0.000 2.509 34 L HA 0.031 4.371 4.340 0.000 0.000 0.222 34 L C 0.997 177.881 176.870 0.023 0.000 1.123 34 L CA -0.439 54.414 54.840 0.022 0.000 0.856 34 L CB 0.199 42.273 42.059 0.025 0.000 0.985 34 L HN 0.108 nan 8.230 nan 0.000 0.456 35 c N -0.333 118.282 118.600 0.025 0.000 2.608 35 c HA -0.129 4.441 4.570 0.000 0.000 0.407 35 c C 2.511 176.614 174.090 0.021 0.000 1.322 35 c CA 0.579 56.922 56.329 0.023 0.000 1.778 35 c CB 0.863 43.388 42.510 0.025 0.000 2.654 35 c HN 0.488 nan 8.230 nan 0.000 0.622 36 S N 1.740 117.448 115.700 0.015 0.000 2.390 36 S HA -0.166 4.304 4.470 0.000 0.000 0.234 36 S C 0.584 175.197 174.600 0.021 0.000 1.063 36 S CA 1.782 59.989 58.200 0.011 0.000 1.108 36 S CB -0.142 63.056 63.200 -0.002 0.000 0.975 36 S HN 0.841 nan 8.310 nan 0.000 0.442 37 K N 0.653 121.072 120.400 0.032 0.000 2.508 37 K HA 0.455 4.775 4.320 0.000 0.000 0.260 37 K C -3.148 173.503 176.600 0.084 0.000 0.949 37 K CA -2.251 54.075 56.287 0.066 0.000 0.834 37 K CB 1.398 33.959 32.500 0.102 0.000 1.365 37 K HN 0.011 nan 8.250 nan 0.000 0.437 38 P HA 0.123 nan 4.420 nan 0.000 0.271 38 P C -0.568 176.783 177.300 0.085 0.000 1.226 38 P CA 0.008 63.141 63.100 0.055 0.000 0.765 38 P CB 0.916 32.625 31.700 0.015 0.000 0.835 39 G N 1.814 110.647 108.800 0.055 0.000 2.682 39 G HA2 0.540 4.500 3.960 0.000 0.000 0.300 39 G HA3 0.540 4.500 3.960 0.000 0.000 0.300 39 G C -0.877 173.998 174.900 -0.042 0.000 1.391 39 G CA -0.703 44.431 45.100 0.056 0.000 0.990 39 G HN 0.492 nan 8.290 nan 0.000 0.501 40 V N -0.205 119.631 119.914 -0.130 0.000 2.630 40 V HA 0.880 5.000 4.120 0.000 0.000 0.305 40 V C -0.500 175.382 176.094 -0.352 0.000 1.046 40 V CA -1.097 61.050 62.300 -0.256 0.000 0.934 40 V CB 1.424 32.949 31.823 -0.497 0.000 1.003 40 V HN 0.586 nan 8.190 nan 0.000 0.451 41 I N 4.132 124.425 120.570 -0.462 0.000 2.447 41 I HA 0.499 4.669 4.170 0.000 0.000 0.287 41 I C -0.858 175.008 176.117 -0.418 0.000 1.023 41 I CA -0.140 60.871 61.300 -0.481 0.000 1.083 41 I CB 1.791 39.344 38.000 -0.745 0.000 1.245 41 I HN 0.554 nan 8.210 nan 0.000 0.434 42 F N 5.997 125.967 119.950 0.033 0.000 2.404 42 F HA 0.489 5.016 4.527 0.000 0.000 0.339 42 F C 0.033 175.925 175.800 0.154 0.000 1.105 42 F CA -0.579 57.510 58.000 0.149 0.000 1.087 42 F CB 1.080 40.155 39.000 0.125 0.000 1.143 42 F HN 0.181 nan 8.300 nan 0.000 0.491 43 L N 3.435 124.888 121.223 0.383 0.000 2.272 43 L HA 0.382 4.722 4.340 0.000 0.000 0.289 43 L C 0.080 177.087 176.870 0.228 0.000 1.032 43 L CA -0.564 54.446 54.840 0.284 0.000 0.810 43 L CB 1.336 43.554 42.059 0.265 0.000 1.205 43 L HN 0.704 nan 8.230 nan 0.000 0.422 44 T N -0.473 114.187 114.554 0.177 0.000 2.899 44 T HA 0.223 4.573 4.350 0.000 0.000 0.284 44 T C 1.039 175.800 174.700 0.101 0.000 1.004 44 T CA -0.936 61.242 62.100 0.130 0.000 1.043 44 T CB 1.403 70.334 68.868 0.105 0.000 1.013 44 T HN 0.454 nan 8.240 nan 0.000 0.518 45 K N 0.510 120.958 120.400 0.080 0.000 2.280 45 K HA -0.080 4.240 4.320 0.000 0.000 0.202 45 K C 2.000 178.632 176.600 0.053 0.000 1.047 45 K CA 0.990 57.315 56.287 0.063 0.000 0.942 45 K CB -0.085 32.445 32.500 0.050 0.000 0.739 45 K HN 0.466 nan 8.250 nan 0.000 0.457 46 R N -0.475 120.057 120.500 0.054 0.000 2.317 46 R HA 0.002 4.342 4.340 0.000 0.000 0.208 46 R C 0.722 177.052 176.300 0.051 0.000 0.914 46 R CA 0.584 56.711 56.100 0.046 0.000 1.060 46 R CB 0.484 30.807 30.300 0.039 0.000 1.015 46 R HN 0.402 nan 8.270 nan 0.000 0.498 47 G N 0.684 109.524 108.800 0.066 0.000 2.163 47 G HA2 -0.248 3.712 3.960 0.000 0.000 0.213 47 G HA3 -0.248 3.712 3.960 0.000 0.000 0.213 47 G C -0.530 174.421 174.900 0.085 0.000 0.991 47 G CA -0.351 44.791 45.100 0.071 0.000 0.653 47 G HN 0.198 nan 8.290 nan 0.000 0.518 48 R N 0.620 121.175 120.500 0.091 0.000 2.459 48 R HA 0.635 4.976 4.340 0.000 0.000 0.281 48 R C 0.265 176.645 176.300 0.134 0.000 1.050 48 R CA -0.207 55.952 56.100 0.099 0.000 1.055 48 R CB 0.576 30.927 30.300 0.085 0.000 1.045 48 R HN 0.439 nan 8.270 nan 0.000 0.495 49 Q N 1.443 121.323 119.800 0.132 0.000 2.368 49 Q HA 0.370 4.710 4.340 0.000 0.000 0.256 49 Q C -0.882 175.194 176.000 0.128 0.000 0.980 49 Q CA -0.673 55.217 55.803 0.144 0.000 0.887 49 Q CB 1.664 30.485 28.738 0.139 0.000 1.221 49 Q HN 0.275 nan 8.270 nan 0.000 0.458 50 V N 2.135 122.155 119.914 0.176 0.000 2.384 50 V HA 0.221 4.341 4.120 0.000 0.000 0.287 50 V C 0.046 176.268 176.094 0.212 0.000 1.020 50 V CA -0.975 61.443 62.300 0.198 0.000 0.850 50 V CB 1.511 33.478 31.823 0.241 0.000 0.987 50 V HN 0.883 nan 8.190 nan 0.000 0.436 51 c N 4.894 123.585 118.600 0.152 0.000 2.576 51 c HA 0.703 5.273 4.570 0.000 0.000 0.401 51 c C 0.832 175.085 174.090 0.272 0.000 1.314 51 c CA -0.045 56.371 56.329 0.146 0.000 1.855 51 c CB -0.593 41.977 42.510 0.099 0.000 2.537 51 c HN 1.045 nan 8.230 nan 0.000 0.578 52 A N 3.174 126.136 122.820 0.236 0.000 2.449 52 A HA 0.579 4.899 4.320 0.000 0.000 0.302 52 A C -0.887 176.630 177.584 -0.111 0.000 1.048 52 A CA -0.390 51.747 52.037 0.166 0.000 0.708 52 A CB 0.881 19.998 19.000 0.194 0.000 1.274 52 A HN 0.772 nan 8.150 nan 0.000 0.410 53 D N 1.864 121.995 120.400 -0.449 0.000 2.343 53 D HA 0.072 4.712 4.640 0.000 0.000 0.255 53 D C 1.053 177.027 176.300 -0.544 0.000 1.187 53 D CA -0.130 53.348 54.000 -0.870 0.000 0.875 53 D CB 1.056 41.068 40.800 -1.314 0.000 1.136 53 D HN 0.542 nan 8.370 nan 0.000 0.469 54 K N 1.940 122.090 120.400 -0.416 0.000 2.611 54 K HA -0.049 4.271 4.320 0.000 0.000 0.193 54 K C 0.913 177.343 176.600 -0.283 0.000 1.026 54 K CA 0.255 56.337 56.287 -0.342 0.000 1.063 54 K CB -0.063 32.283 32.500 -0.257 0.000 0.839 54 K HN 0.239 nan 8.250 nan 0.000 0.505 55 S N 0.089 115.611 115.700 -0.296 0.000 2.460 55 S HA 0.061 4.531 4.470 0.000 0.000 0.226 55 S C 0.419 174.904 174.600 -0.192 0.000 1.057 55 S CA -0.195 57.882 58.200 -0.205 0.000 0.948 55 S CB 0.010 63.108 63.200 -0.170 0.000 0.822 55 S HN 0.109 nan 8.310 nan 0.000 0.512 56 K N 2.928 123.180 120.400 -0.247 0.000 2.518 56 K HA 0.126 4.446 4.320 0.000 0.000 0.276 56 K C 0.441 176.912 176.600 -0.216 0.000 0.974 56 K CA 0.601 56.769 56.287 -0.198 0.000 0.986 56 K CB 0.151 32.491 32.500 -0.266 0.000 0.901 56 K HN 0.320 nan 8.250 nan 0.000 0.497 57 D N 1.683 122.036 120.400 -0.079 0.000 2.349 57 D HA -0.076 4.564 4.640 0.000 0.000 0.215 57 D C 1.249 177.541 176.300 -0.013 0.000 1.016 57 D CA 0.405 54.371 54.000 -0.056 0.000 0.870 57 D CB 0.134 40.932 40.800 -0.003 0.000 0.917 57 D HN 0.712 nan 8.370 nan 0.000 0.524 58 W N 1.701 122.962 121.300 -0.065 0.000 2.658 58 W HA -0.002 4.658 4.660 0.000 0.000 0.263 58 W C 1.511 177.980 176.519 -0.084 0.000 1.274 58 W CA 0.416 57.717 57.345 -0.073 0.000 1.343 58 W CB -0.665 28.750 29.460 -0.075 0.000 1.106 58 W HN -0.109 nan 8.180 nan 0.000 0.615 59 V N 0.908 120.370 119.914 -0.754 0.000 2.599 59 V HA 0.053 4.173 4.120 0.000 0.000 0.245 59 V C 2.320 178.224 176.094 -0.316 0.000 1.046 59 V CA 1.366 63.278 62.300 -0.646 0.000 1.065 59 V CB -0.574 30.747 31.823 -0.837 0.000 0.703 59 V HN -0.025 nan 8.190 nan 0.000 0.464 60 K N 0.295 120.513 120.400 -0.304 0.000 2.209 60 K HA -0.135 4.185 4.320 0.000 0.000 0.204 60 K C 2.166 178.672 176.600 -0.157 0.000 1.048 60 K CA 1.615 57.757 56.287 -0.242 0.000 0.940 60 K CB -0.165 32.224 32.500 -0.185 0.000 0.729 60 K HN 0.339 nan 8.250 nan 0.000 0.451 61 K N 0.798 121.138 120.400 -0.101 0.000 2.148 61 K HA 0.004 4.324 4.320 0.000 0.000 0.204 61 K C 1.610 178.190 176.600 -0.033 0.000 1.050 61 K CA 0.930 57.194 56.287 -0.038 0.000 0.942 61 K CB 0.052 32.557 32.500 0.009 0.000 0.724 61 K HN 0.067 nan 8.250 nan 0.000 0.446 62 L N -0.477 120.710 121.223 -0.059 0.000 2.240 62 L HA -0.031 4.309 4.340 0.000 0.000 0.211 62 L C 2.197 179.049 176.870 -0.031 0.000 1.106 62 L CA 0.710 55.533 54.840 -0.029 0.000 0.793 62 L CB -0.208 41.751 42.059 -0.167 0.000 0.927 62 L HN 0.254 nan 8.230 nan 0.000 0.446 63 M N -0.632 118.816 119.600 -0.253 0.000 2.123 63 M HA -0.188 4.292 4.480 0.000 0.000 0.263 63 M C 2.425 178.678 176.300 -0.079 0.000 1.069 63 M CA 1.664 56.602 55.300 -0.602 0.000 1.133 63 M CB -0.169 31.947 32.600 -0.806 0.000 1.356 63 M HN 0.289 nan 8.290 nan 0.000 0.415 64 Q N -0.021 119.764 119.800 -0.025 0.000 1.993 64 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 64 Q C 1.904 177.975 176.000 0.118 0.000 0.984 64 Q CA 1.312 57.157 55.803 0.070 0.000 0.837 64 Q CB -0.768 27.991 28.738 0.035 0.000 0.902 64 Q HN 0.572 nan 8.270 nan 0.000 0.423 65 Q N 0.479 120.330 119.800 0.085 0.000 2.118 65 Q HA -0.126 4.215 4.340 0.000 0.000 0.211 65 Q C 0.417 176.507 176.000 0.150 0.000 0.998 65 Q CA 1.130 56.990 55.803 0.096 0.000 0.872 65 Q CB -0.113 28.667 28.738 0.069 0.000 0.925 65 Q HN 0.320 nan 8.270 nan 0.000 0.414 66 L N 0.800 122.166 121.223 0.238 0.000 2.334 66 L HA 0.384 4.724 4.340 0.000 0.000 0.272 66 L C -2.173 174.935 176.870 0.397 0.000 1.020 66 L CA -2.325 52.706 54.840 0.319 0.000 0.812 66 L CB 1.071 43.387 42.059 0.429 0.000 1.264 66 L HN -0.010 nan 8.230 nan 0.000 0.439 67 P HA 0.100 nan 4.420 nan 0.000 0.281 67 P C -0.699 176.535 177.300 -0.109 0.000 1.249 67 P CA -0.287 62.877 63.100 0.106 0.000 0.810 67 P CB 1.795 33.523 31.700 0.047 0.000 1.008 68 V N 2.517 122.240 119.914 -0.319 0.000 2.732 68 V HA 0.216 4.336 4.120 0.000 0.000 0.297 68 V C -0.069 175.790 176.094 -0.391 0.000 1.060 68 V CA 0.166 62.023 62.300 -0.737 0.000 1.038 68 V CB 0.766 32.105 31.823 -0.807 0.000 1.003 68 V HN 0.664 nan 8.190 nan 0.000 0.481 69 T N 6.119 120.455 114.554 -0.363 0.000 2.799 69 T HA 0.521 4.871 4.350 0.000 0.000 0.286 69 T C 1.175 175.726 174.700 -0.249 0.000 0.973 69 T CA 0.147 62.114 62.100 -0.222 0.000 1.035 69 T CB 1.500 70.278 68.868 -0.150 0.000 0.932 69 T HN 1.008 nan 8.240 nan 0.000 0.469 70 A N 3.320 126.021 122.820 -0.198 0.000 1.870 70 A HA 0.094 4.414 4.320 0.000 0.000 0.219 70 A C 1.740 179.202 177.584 -0.203 0.000 1.224 70 A CA 2.026 53.961 52.037 -0.170 0.000 0.650 70 A CB -1.047 17.876 19.000 -0.127 0.000 0.836 70 A HN 1.042 nan 8.150 nan 0.000 0.454 71 R N 0.000 120.348 120.500 -0.253 0.000 0.000 71 R HA 0.000 4.340 4.340 0.000 0.000 0.000 71 R CA 0.000 55.939 56.100 -0.268 0.000 0.000 71 R CB 0.000 30.183 30.300 -0.194 0.000 0.000 71 R HN 0.000 nan 8.270 nan 0.000 0.000