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_B DATA FIRST_RESID 5 DATA SEQUENCE WHRPDKccLG YQKRPLPQVL LSSWYPTSQL cSKPGVIFLT KRGRQVcADK DATA SEQUENCE SKDWVKKLMQ QLPVTAR 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.486 176.519 -0.055 0.000 1.175 5 W CA 0.000 57.340 57.345 -0.009 0.000 1.226 5 W CB 0.000 29.446 29.460 -0.023 0.000 1.126 6 H N 3.802 122.872 119.070 0.001 0.000 2.556 6 H HA 0.332 4.888 4.556 0.001 0.000 0.240 6 H C 0.622 175.952 175.328 0.002 0.000 1.543 6 H CA -0.210 55.839 56.048 0.001 0.000 1.287 6 H CB 0.482 30.245 29.762 0.001 0.000 1.529 6 H HN 0.615 nan 8.280 nan 0.000 0.553 7 R N 1.978 122.521 120.500 0.072 0.000 2.679 7 R HA 0.193 4.534 4.340 0.001 0.000 0.269 7 R C -1.857 174.483 176.300 0.066 0.000 1.076 7 R CA -1.481 54.652 56.100 0.055 0.000 1.160 7 R CB 0.003 30.317 30.300 0.023 0.000 1.054 7 R HN 0.390 nan 8.270 nan 0.000 0.507 8 P HA 0.095 nan 4.420 nan 0.000 0.272 8 P C -0.889 176.435 177.300 0.040 0.000 1.230 8 P CA -0.031 63.094 63.100 0.043 0.000 0.788 8 P CB 0.695 32.414 31.700 0.030 0.000 0.949 9 D N 0.597 121.021 120.400 0.039 0.000 2.340 9 D HA 0.192 4.832 4.640 0.001 0.000 0.240 9 D C -0.323 176.000 176.300 0.038 0.000 1.001 9 D CA -0.528 53.496 54.000 0.040 0.000 0.888 9 D CB 2.023 42.846 40.800 0.039 0.000 1.310 9 D HN 0.216 nan 8.370 nan 0.000 0.474 10 K N 1.283 121.712 120.400 0.048 0.000 2.315 10 K HA 0.248 4.568 4.320 0.001 0.000 0.291 10 K C -0.671 175.957 176.600 0.047 0.000 1.074 10 K CA -0.192 56.126 56.287 0.051 0.000 0.936 10 K CB 0.421 32.963 32.500 0.069 0.000 1.049 10 K HN 0.281 nan 8.250 nan 0.000 0.471 11 c N 2.518 121.139 118.600 0.035 0.000 2.454 11 c HA 0.349 4.920 4.570 0.001 0.000 0.336 11 c C 0.330 174.437 174.090 0.028 0.000 1.189 11 c CA -1.012 55.334 56.329 0.028 0.000 1.877 11 c CB 1.054 43.573 42.510 0.015 0.000 2.348 11 c HN 0.800 nan 8.230 nan 0.000 0.508 12 c N 2.893 121.513 118.600 0.033 0.000 2.322 12 c HA 0.243 4.814 4.570 0.001 0.000 0.343 12 c C 1.170 175.215 174.090 -0.075 0.000 1.190 12 c CA -0.111 56.234 56.329 0.026 0.000 1.704 12 c CB -1.179 41.406 42.510 0.125 0.000 2.293 12 c HN 0.776 nan 8.230 nan 0.000 0.523 13 L N 3.420 124.595 121.223 -0.081 0.000 2.607 13 L HA 0.385 4.725 4.340 0.001 0.000 0.228 13 L C 1.218 177.980 176.870 -0.181 0.000 1.123 13 L CA 0.564 55.335 54.840 -0.116 0.000 0.890 13 L CB -0.557 41.469 42.059 -0.055 0.000 1.103 13 L HN 0.874 nan 8.230 nan 0.000 0.468 14 G N -2.321 106.343 108.800 -0.226 0.000 2.655 14 G HA2 0.383 4.344 3.960 0.001 0.000 0.296 14 G HA3 0.383 4.344 3.960 0.001 0.000 0.296 14 G C -2.038 172.787 174.900 -0.125 0.000 1.485 14 G CA -0.434 44.526 45.100 -0.233 0.000 0.869 14 G HN -0.245 nan 8.290 nan 0.000 0.540 15 Y N 0.571 120.917 120.300 0.076 0.000 2.341 15 Y HA 0.519 5.070 4.550 0.002 0.000 0.337 15 Y C 0.677 176.662 175.900 0.143 0.000 1.014 15 Y CA -1.462 56.703 58.100 0.108 0.000 1.111 15 Y CB 2.001 40.520 38.460 0.099 0.000 1.194 15 Y HN 0.672 nan 8.280 nan 0.000 0.462 16 Q N 2.582 122.604 119.800 0.369 0.000 2.320 16 Q HA 0.104 4.445 4.340 0.001 0.000 0.311 16 Q C 0.945 177.131 176.000 0.310 0.000 1.083 16 Q CA 0.851 56.840 55.803 0.310 0.000 1.001 16 Q CB 0.858 29.823 28.738 0.379 0.000 1.074 16 Q HN 0.829 nan 8.270 nan 0.000 0.379 17 K N 3.509 124.016 120.400 0.178 0.000 1.963 17 K HA 0.040 4.361 4.320 0.001 0.000 0.216 17 K C 1.380 178.012 176.600 0.055 0.000 1.045 17 K CA 2.022 58.388 56.287 0.131 0.000 0.954 17 K CB -1.519 31.018 32.500 0.062 0.000 0.732 17 K HN 0.930 nan 8.250 nan 0.000 0.442 18 R N 1.349 121.787 120.500 -0.103 0.000 2.528 18 R HA 0.493 4.833 4.340 0.001 0.000 0.271 18 R C -2.492 173.329 176.300 -0.798 0.000 1.056 18 R CA -1.627 54.267 56.100 -0.344 0.000 1.117 18 R CB -0.583 29.567 30.300 -0.249 0.000 1.085 18 R HN 0.459 nan 8.270 nan 0.000 0.530 19 P HA 0.197 nan 4.420 nan 0.000 0.269 19 P C -0.771 176.020 177.300 -0.849 0.000 1.215 19 P CA -0.235 61.660 63.100 -2.008 0.000 0.780 19 P CB 0.416 31.345 31.700 -1.285 0.000 0.898 20 L N 3.994 124.911 121.223 -0.509 0.000 2.322 20 L HA 0.461 4.801 4.340 0.001 0.000 0.279 20 L C -2.038 174.732 176.870 -0.167 0.000 1.036 20 L CA -1.973 52.738 54.840 -0.214 0.000 0.807 20 L CB 0.839 42.822 42.059 -0.127 0.000 1.226 20 L HN 0.248 nan 8.230 nan 0.000 0.433 21 P HA 0.091 nan 4.420 nan 0.000 0.282 21 P C 0.013 177.266 177.300 -0.079 0.000 1.274 21 P CA -0.429 62.615 63.100 -0.093 0.000 0.770 21 P CB 1.094 32.749 31.700 -0.074 0.000 0.867 22 Q N 3.752 123.512 119.800 -0.066 0.000 2.133 22 Q HA -0.210 4.130 4.340 0.001 0.000 0.208 22 Q C 1.419 177.408 176.000 -0.019 0.000 0.991 22 Q CA 2.292 58.066 55.803 -0.048 0.000 0.867 22 Q CB -0.375 28.350 28.738 -0.022 0.000 0.911 22 Q HN 0.346 nan 8.270 nan 0.000 0.417 23 V N -1.189 118.717 119.914 -0.015 0.000 3.305 23 V HA -0.067 4.054 4.120 0.001 0.000 0.269 23 V C 1.318 177.414 176.094 0.003 0.000 1.157 23 V CA 0.932 63.232 62.300 -0.000 0.000 1.157 23 V CB -0.145 31.677 31.823 -0.003 0.000 0.772 23 V HN 0.299 nan 8.190 nan 0.000 0.498 24 L N 0.036 121.255 121.223 -0.007 0.000 2.554 24 L HA 0.433 4.774 4.340 0.001 0.000 0.225 24 L C 0.790 177.675 176.870 0.025 0.000 1.104 24 L CA 0.783 55.625 54.840 0.003 0.000 0.866 24 L CB -0.105 41.946 42.059 -0.012 0.000 1.047 24 L HN 0.257 nan 8.230 nan 0.000 0.468 25 L N -1.469 119.769 121.223 0.025 0.000 2.309 25 L HA 0.365 4.706 4.340 0.001 0.000 0.282 25 L C 0.880 177.818 176.870 0.114 0.000 1.036 25 L CA -0.148 54.737 54.840 0.075 0.000 0.806 25 L CB 1.543 43.608 42.059 0.011 0.000 1.220 25 L HN -0.046 nan 8.230 nan 0.000 0.429 26 S N 0.083 115.875 115.700 0.153 0.000 2.545 26 S HA 0.176 4.647 4.470 0.001 0.000 0.232 26 S C 0.426 175.139 174.600 0.187 0.000 1.070 26 S CA 0.108 58.389 58.200 0.135 0.000 0.923 26 S CB 0.494 63.751 63.200 0.096 0.000 0.806 26 S HN 0.774 nan 8.310 nan 0.000 0.506 27 S N 0.488 116.344 115.700 0.260 0.000 2.615 27 S HA 0.609 5.080 4.470 0.001 0.000 0.268 27 S C -1.930 172.915 174.600 0.409 0.000 1.146 27 S CA -1.242 57.143 58.200 0.309 0.000 0.818 27 S CB 0.912 64.193 63.200 0.134 0.000 1.111 27 S HN 0.630 nan 8.310 nan 0.000 0.465 28 W N 0.381 121.745 121.300 0.107 0.000 2.882 28 W HA 0.831 5.492 4.660 0.001 0.000 0.345 28 W C -2.252 174.266 176.519 -0.002 0.000 1.125 28 W CA -1.460 55.809 57.345 -0.127 0.000 1.167 28 W CB 0.745 29.928 29.460 -0.462 0.000 1.431 28 W HN 0.901 nan 8.180 nan 0.000 0.543 29 Y N 3.146 123.279 120.300 -0.278 0.000 2.479 29 Y HA 0.395 4.945 4.550 0.001 0.000 0.338 29 Y C -2.432 173.352 175.900 -0.194 0.000 1.055 29 Y CA -2.224 55.631 58.100 -0.409 0.000 1.023 29 Y CB 2.765 41.079 38.460 -0.244 0.000 1.287 29 Y HN 0.127 nan 8.280 nan 0.000 0.447 30 P HA 0.156 nan 4.420 nan 0.000 0.278 30 P C -0.514 176.492 177.300 -0.491 0.000 1.238 30 P CA -0.108 62.737 63.100 -0.426 0.000 0.794 30 P CB 1.427 32.899 31.700 -0.381 0.000 0.955 31 T N -0.742 113.698 114.554 -0.191 0.000 2.698 31 T HA 0.130 4.481 4.350 0.001 0.000 0.295 31 T C 0.693 175.318 174.700 -0.123 0.000 1.007 31 T CA -0.542 61.495 62.100 -0.106 0.000 0.980 31 T CB -0.193 68.667 68.868 -0.013 0.000 1.036 31 T HN 0.422 nan 8.240 nan 0.000 0.526 32 S N -0.338 115.331 115.700 -0.053 0.000 2.552 32 S HA -0.019 4.452 4.470 0.001 0.000 0.289 32 S C 1.336 175.915 174.600 -0.035 0.000 1.304 32 S CA -0.282 57.895 58.200 -0.039 0.000 1.063 32 S CB 0.196 63.395 63.200 -0.003 0.000 0.848 32 S HN 0.761 nan 8.310 nan 0.000 0.499 33 Q N 2.682 122.460 119.800 -0.037 0.000 2.226 33 Q HA -0.008 4.333 4.340 0.001 0.000 0.204 33 Q C 1.414 177.409 176.000 -0.008 0.000 0.975 33 Q CA 1.352 57.141 55.803 -0.024 0.000 0.866 33 Q CB -0.189 28.534 28.738 -0.025 0.000 0.915 33 Q HN 0.786 nan 8.270 nan 0.000 0.440 34 L N -0.396 120.826 121.223 -0.003 0.000 2.599 34 L HA 0.045 4.386 4.340 0.001 0.000 0.230 34 L C 0.322 177.197 176.870 0.008 0.000 1.141 34 L CA -0.620 54.224 54.840 0.006 0.000 0.877 34 L CB 0.182 42.249 42.059 0.013 0.000 1.009 34 L HN 0.158 nan 8.230 nan 0.000 0.447 35 c N -0.539 118.066 118.600 0.007 0.000 2.662 35 c HA -0.004 4.566 4.570 0.001 0.000 0.420 35 c C 2.394 176.491 174.090 0.012 0.000 1.314 35 c CA 0.099 56.434 56.329 0.011 0.000 1.963 35 c CB 1.065 43.584 42.510 0.014 0.000 2.686 35 c HN 0.448 nan 8.230 nan 0.000 0.609 36 S N 1.630 117.336 115.700 0.009 0.000 2.365 36 S HA -0.126 4.345 4.470 0.001 0.000 0.221 36 S C 0.865 175.478 174.600 0.022 0.000 1.037 36 S CA 1.456 59.662 58.200 0.009 0.000 1.060 36 S CB -0.088 63.111 63.200 -0.002 0.000 0.974 36 S HN 0.760 nan 8.310 nan 0.000 0.427 37 K N 1.857 122.274 120.400 0.028 0.000 2.183 37 K HA 0.303 4.624 4.320 0.001 0.000 0.274 37 K C -2.713 173.958 176.600 0.119 0.000 1.009 37 K CA -2.205 54.131 56.287 0.081 0.000 0.888 37 K CB 1.258 33.790 32.500 0.054 0.000 1.078 37 K HN 0.172 nan 8.250 nan 0.000 0.459 38 P HA 0.143 nan 4.420 nan 0.000 0.247 38 P C -0.636 176.712 177.300 0.081 0.000 1.756 38 P CA -0.307 62.837 63.100 0.072 0.000 1.117 38 P CB 0.691 32.408 31.700 0.028 0.000 1.869 39 G N 1.203 110.088 108.800 0.142 0.000 2.489 39 G HA2 0.601 4.562 3.960 0.001 0.000 0.327 39 G HA3 0.601 4.562 3.960 0.001 0.000 0.327 39 G C -0.469 174.460 174.900 0.048 0.000 1.189 39 G CA -0.670 44.509 45.100 0.133 0.000 0.962 39 G HN 0.310 nan 8.290 nan 0.000 0.486 40 V N -1.531 118.377 119.914 -0.010 0.000 3.093 40 V HA 0.811 4.932 4.120 0.001 0.000 0.320 40 V C -0.285 175.782 176.094 -0.045 0.000 1.093 40 V CA -1.195 61.085 62.300 -0.034 0.000 1.016 40 V CB 1.636 33.395 31.823 -0.107 0.000 1.096 40 V HN 0.600 nan 8.190 nan 0.000 0.452 41 I N 1.591 122.115 120.570 -0.075 0.000 2.465 41 I HA 0.515 4.686 4.170 0.001 0.000 0.291 41 I C -1.057 174.993 176.117 -0.112 0.000 1.014 41 I CA -0.158 61.137 61.300 -0.007 0.000 1.093 41 I CB 1.870 39.930 38.000 0.100 0.000 1.267 41 I HN 0.540 nan 8.210 nan 0.000 0.431 42 F N 5.355 125.431 119.950 0.210 0.000 2.458 42 F HA 0.457 4.985 4.527 0.001 0.000 0.330 42 F C -0.231 175.661 175.800 0.154 0.000 1.082 42 F CA -0.895 57.231 58.000 0.211 0.000 0.995 42 F CB 1.419 40.534 39.000 0.192 0.000 1.170 42 F HN 0.143 nan 8.300 nan 0.000 0.478 43 L N 2.658 124.087 121.223 0.343 0.000 2.264 43 L HA 0.359 4.700 4.340 0.001 0.000 0.289 43 L C 0.410 177.395 176.870 0.193 0.000 1.044 43 L CA -0.476 54.489 54.840 0.207 0.000 0.807 43 L CB 0.654 42.795 42.059 0.137 0.000 1.192 43 L HN 0.732 nan 8.230 nan 0.000 0.425 44 T N 0.724 115.363 114.554 0.142 0.000 2.788 44 T HA 0.265 4.616 4.350 0.001 0.000 0.280 44 T C 1.276 176.021 174.700 0.075 0.000 0.984 44 T CA -0.711 61.450 62.100 0.102 0.000 0.972 44 T CB 0.939 69.855 68.868 0.080 0.000 1.039 44 T HN 0.450 nan 8.240 nan 0.000 0.530 45 K N 0.411 120.845 120.400 0.056 0.000 2.209 45 K HA -0.088 4.232 4.320 0.001 0.000 0.204 45 K C 2.265 178.887 176.600 0.036 0.000 1.048 45 K CA 1.043 57.356 56.287 0.043 0.000 0.940 45 K CB -0.140 32.379 32.500 0.032 0.000 0.729 45 K HN 0.565 nan 8.250 nan 0.000 0.451 46 R N -0.460 120.063 120.500 0.038 0.000 2.119 46 R HA -0.012 4.329 4.340 0.001 0.000 0.222 46 R C 1.410 177.730 176.300 0.033 0.000 1.088 46 R CA 1.044 57.163 56.100 0.032 0.000 0.984 46 R CB 0.055 30.374 30.300 0.031 0.000 0.884 46 R HN 0.413 nan 8.270 nan 0.000 0.447 47 G N -0.336 108.490 108.800 0.044 0.000 2.175 47 G HA2 -0.236 3.725 3.960 0.001 0.000 0.182 47 G HA3 -0.236 3.725 3.960 0.001 0.000 0.182 47 G C 0.200 175.129 174.900 0.048 0.000 1.003 47 G CA 0.059 45.183 45.100 0.040 0.000 0.666 47 G HN 0.623 nan 8.290 nan 0.000 0.506 48 R N 0.204 120.739 120.500 0.060 0.000 2.539 48 R HA 0.789 5.130 4.340 0.001 0.000 0.275 48 R C 0.245 176.603 176.300 0.097 0.000 1.077 48 R CA 0.330 56.472 56.100 0.069 0.000 1.097 48 R CB 0.203 30.542 30.300 0.066 0.000 1.018 48 R HN 0.573 nan 8.270 nan 0.000 0.483 49 Q N 0.532 120.391 119.800 0.097 0.000 2.307 49 Q HA 0.563 4.904 4.340 0.001 0.000 0.262 49 Q C -1.175 174.914 176.000 0.147 0.000 0.961 49 Q CA -0.785 55.091 55.803 0.122 0.000 0.882 49 Q CB 2.209 31.002 28.738 0.092 0.000 1.264 49 Q HN 0.521 nan 8.270 nan 0.000 0.446 50 V N 1.811 121.849 119.914 0.207 0.000 2.531 50 V HA 0.316 4.437 4.120 0.001 0.000 0.301 50 V C -0.301 175.956 176.094 0.270 0.000 1.034 50 V CA -1.020 61.424 62.300 0.239 0.000 0.865 50 V CB 1.725 33.718 31.823 0.285 0.000 0.995 50 V HN 0.891 nan 8.190 nan 0.000 0.424 51 c N 4.172 122.914 118.600 0.237 0.000 2.593 51 c HA 0.804 5.375 4.570 0.001 0.000 0.409 51 c C 0.788 175.078 174.090 0.333 0.000 1.304 51 c CA 0.112 56.593 56.329 0.254 0.000 2.007 51 c CB -0.024 42.621 42.510 0.225 0.000 2.614 51 c HN 1.088 nan 8.230 nan 0.000 0.585 52 A N 2.744 125.726 122.820 0.270 0.000 2.515 52 A HA 0.581 4.902 4.320 0.001 0.000 0.298 52 A C -1.147 176.304 177.584 -0.222 0.000 1.059 52 A CA -0.361 51.754 52.037 0.130 0.000 0.698 52 A CB 0.948 20.062 19.000 0.190 0.000 1.289 52 A HN 0.754 nan 8.150 nan 0.000 0.404 53 D N 1.523 121.552 120.400 -0.618 0.000 2.336 53 D HA 0.173 4.814 4.640 0.001 0.000 0.249 53 D C 0.990 176.945 176.300 -0.575 0.000 1.213 53 D CA -0.146 53.269 54.000 -0.974 0.000 0.870 53 D CB 1.014 41.154 40.800 -1.100 0.000 1.076 53 D HN 0.536 nan 8.370 nan 0.000 0.483 54 K N 0.842 120.994 120.400 -0.413 0.000 2.589 54 K HA -0.041 4.280 4.320 0.001 0.000 0.192 54 K C 1.063 177.486 176.600 -0.296 0.000 1.029 54 K CA 0.190 56.275 56.287 -0.336 0.000 1.031 54 K CB -0.007 32.352 32.500 -0.235 0.000 0.821 54 K HN 0.153 nan 8.250 nan 0.000 0.502 55 S N 0.031 115.552 115.700 -0.299 0.000 2.597 55 S HA 0.141 4.612 4.470 0.001 0.000 0.224 55 S C 0.042 174.509 174.600 -0.221 0.000 0.955 55 S CA -0.729 57.342 58.200 -0.215 0.000 0.933 55 S CB 0.086 63.190 63.200 -0.159 0.000 0.788 55 S HN 0.059 nan 8.310 nan 0.000 0.488 56 K N 1.085 121.287 120.400 -0.330 0.000 2.210 56 K HA 0.417 4.737 4.320 0.001 0.000 0.236 56 K C 0.085 176.512 176.600 -0.288 0.000 1.016 56 K CA -0.778 55.320 56.287 -0.315 0.000 0.913 56 K CB 0.453 32.633 32.500 -0.533 0.000 1.141 56 K HN -0.066 nan 8.250 nan 0.000 0.462 57 D N 0.331 120.644 120.400 -0.145 0.000 2.183 57 D HA -0.049 4.592 4.640 0.001 0.000 0.205 57 D C 1.542 177.802 176.300 -0.067 0.000 0.962 57 D CA 0.797 54.752 54.000 -0.076 0.000 0.849 57 D CB 0.145 40.955 40.800 0.017 0.000 0.978 57 D HN 0.630 nan 8.370 nan 0.000 0.488 58 W N 0.366 121.631 121.300 -0.058 0.000 2.800 58 W HA 0.070 4.731 4.660 0.001 0.000 0.249 58 W C 0.801 177.277 176.519 -0.072 0.000 1.294 58 W CA 0.218 57.524 57.345 -0.066 0.000 1.402 58 W CB -0.742 28.679 29.460 -0.064 0.000 1.126 58 W HN -0.205 nan 8.180 nan 0.000 0.652 59 V N 2.657 122.089 119.914 -0.802 0.000 2.500 59 V HA -0.215 3.906 4.120 0.001 0.000 0.243 59 V C 2.662 178.553 176.094 -0.339 0.000 1.039 59 V CA 2.241 64.131 62.300 -0.683 0.000 1.053 59 V CB -0.387 30.889 31.823 -0.912 0.000 0.695 59 V HN 0.055 nan 8.190 nan 0.000 0.463 60 K N 2.128 122.324 120.400 -0.339 0.000 2.057 60 K HA -0.214 4.107 4.320 0.001 0.000 0.206 60 K C 2.064 178.533 176.600 -0.219 0.000 1.050 60 K CA 1.721 57.832 56.287 -0.294 0.000 0.935 60 K CB -0.494 31.866 32.500 -0.234 0.000 0.715 60 K HN 0.560 nan 8.250 nan 0.000 0.439 61 K N 1.737 122.055 120.400 -0.138 0.000 2.103 61 K HA -0.124 4.197 4.320 0.001 0.000 0.207 61 K C 2.011 178.568 176.600 -0.071 0.000 1.048 61 K CA 1.456 57.697 56.287 -0.076 0.000 0.930 61 K CB -0.508 31.979 32.500 -0.022 0.000 0.716 61 K HN 0.091 nan 8.250 nan 0.000 0.444 62 L N 0.106 121.288 121.223 -0.068 0.000 2.291 62 L HA 0.022 4.363 4.340 0.001 0.000 0.214 62 L C 2.522 179.350 176.870 -0.070 0.000 1.120 62 L CA 0.832 55.650 54.840 -0.036 0.000 0.799 62 L CB -0.236 41.775 42.059 -0.080 0.000 0.925 62 L HN 0.251 nan 8.230 nan 0.000 0.446 63 M N -1.236 118.173 119.600 -0.318 0.000 2.193 63 M HA -0.161 4.320 4.480 0.001 0.000 0.265 63 M C 2.283 178.374 176.300 -0.349 0.000 1.071 63 M CA 1.543 56.329 55.300 -0.856 0.000 1.140 63 M CB -0.198 31.567 32.600 -1.391 0.000 1.369 63 M HN 0.181 nan 8.290 nan 0.000 0.423 64 Q N 0.147 119.836 119.800 -0.185 0.000 2.002 64 Q HA -0.246 4.094 4.340 0.001 0.000 0.204 64 Q C 2.124 178.143 176.000 0.033 0.000 0.988 64 Q CA 1.596 57.375 55.803 -0.040 0.000 0.843 64 Q CB -0.416 28.299 28.738 -0.039 0.000 0.908 64 Q HN 0.586 nan 8.270 nan 0.000 0.420 65 Q N 0.296 120.106 119.800 0.017 0.000 2.045 65 Q HA -0.109 4.232 4.340 0.001 0.000 0.206 65 Q C 0.600 176.665 176.000 0.109 0.000 0.991 65 Q CA 0.876 56.709 55.803 0.051 0.000 0.851 65 Q CB -0.135 28.621 28.738 0.031 0.000 0.911 65 Q HN 0.303 nan 8.270 nan 0.000 0.418 66 L N 1.675 122.997 121.223 0.164 0.000 2.399 66 L HA 0.285 4.626 4.340 0.001 0.000 0.265 66 L C -2.098 175.007 176.870 0.393 0.000 1.089 66 L CA -2.212 52.793 54.840 0.274 0.000 0.802 66 L CB 0.589 42.873 42.059 0.374 0.000 1.180 66 L HN 0.033 nan 8.230 nan 0.000 0.454 67 P HA 0.036 nan 4.420 nan 0.000 0.278 67 P C -0.619 176.770 177.300 0.148 0.000 1.238 67 P CA -0.207 63.027 63.100 0.223 0.000 0.794 67 P CB 1.476 33.248 31.700 0.120 0.000 0.955 68 V N 3.867 123.747 119.914 -0.058 0.000 2.555 68 V HA 0.071 4.192 4.120 0.001 0.000 0.286 68 V C 0.335 176.275 176.094 -0.257 0.000 1.044 68 V CA 0.232 62.230 62.300 -0.503 0.000 1.026 68 V CB 0.077 31.575 31.823 -0.541 0.000 0.981 68 V HN 0.679 nan 8.190 nan 0.000 0.480 69 T N 5.984 120.384 114.554 -0.256 0.000 2.856 69 T HA 0.255 4.606 4.350 0.001 0.000 0.329 69 T C 0.251 174.849 174.700 -0.170 0.000 1.094 69 T CA 0.322 62.323 62.100 -0.165 0.000 1.112 69 T CB 0.530 69.268 68.868 -0.216 0.000 1.009 69 T HN 1.203 nan 8.240 nan 0.000 0.550 70 A N 1.847 124.555 122.820 -0.186 0.000 2.444 70 A HA 0.656 4.977 4.320 0.001 0.000 0.332 70 A C 0.961 178.391 177.584 -0.256 0.000 1.430 70 A CA -0.672 51.267 52.037 -0.163 0.000 0.975 70 A CB -0.434 18.505 19.000 -0.102 0.000 1.147 70 A HN 1.118 nan 8.150 nan 0.000 0.524 71 R N 0.000 120.312 120.500 -0.313 0.000 2.786 71 R HA 0.000 4.341 4.340 0.001 0.000 0.208 71 R CA 0.000 55.877 56.100 -0.372 0.000 0.921 71 R CB 0.000 30.225 30.300 -0.125 0.000 0.687 71 R HN 0.000 nan 8.270 nan 0.000 0.535