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 1nr4_1_G DATA FIRST_RESID 3 DATA SEQUENCE GTNVGREccL EYFKGAIPLR KLKTWYQTSE DcSRDAIVFV TVQGRAIcSD DATA SEQUENCE PNNKRVKNAV KYLQSL 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.897 174.900 -0.005 0.000 0.946 3 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 4 T N -1.611 112.940 114.554 -0.006 0.000 2.693 4 T HA 0.444 4.794 4.350 0.000 0.000 0.278 4 T C 0.781 175.480 174.700 -0.003 0.000 0.994 4 T CA -0.698 61.400 62.100 -0.004 0.000 1.033 4 T CB 1.616 70.481 68.868 -0.005 0.000 1.342 4 T HN 0.228 nan 8.240 nan 0.000 0.538 5 N N -0.248 118.451 118.700 -0.001 0.000 2.453 5 N HA 0.002 4.742 4.740 0.000 0.000 0.183 5 N C 0.347 175.855 175.510 -0.003 0.000 1.041 5 N CA 0.394 53.444 53.050 -0.000 0.000 0.900 5 N CB -0.097 38.390 38.487 0.001 0.000 0.961 5 N HN 0.383 nan 8.380 nan 0.000 0.443 6 V N 1.241 121.152 119.914 -0.006 0.000 2.425 6 V HA 0.137 4.257 4.120 0.000 0.000 0.276 6 V C 1.341 177.428 176.094 -0.012 0.000 1.017 6 V CA 0.653 62.948 62.300 -0.008 0.000 1.062 6 V CB 0.127 31.944 31.823 -0.009 0.000 0.997 6 V HN 0.534 nan 8.190 nan 0.000 0.476 7 G N 4.382 113.174 108.800 -0.012 0.000 2.176 7 G HA2 -0.283 3.677 3.960 0.000 0.000 0.253 7 G HA3 -0.283 3.677 3.960 0.000 0.000 0.253 7 G C 0.440 175.329 174.900 -0.018 0.000 0.979 7 G CA 0.289 45.378 45.100 -0.019 0.000 0.641 7 G HN 0.714 nan 8.290 nan 0.000 0.530 8 R N 0.692 121.188 120.500 -0.007 0.000 2.298 8 R HA 0.490 4.830 4.340 0.000 0.000 0.310 8 R C -0.338 175.973 176.300 0.018 0.000 1.068 8 R CA -0.292 55.810 56.100 0.003 0.000 0.957 8 R CB 0.411 30.715 30.300 0.008 0.000 1.003 8 R HN 0.206 nan 8.270 nan 0.000 0.454 9 E N 3.307 123.528 120.200 0.036 0.000 2.175 9 E HA 0.274 4.624 4.350 0.000 0.000 0.278 9 E C -1.430 175.219 176.600 0.082 0.000 0.969 9 E CA -0.380 56.060 56.400 0.065 0.000 0.796 9 E CB 1.145 30.906 29.700 0.102 0.000 1.104 9 E HN 0.577 nan 8.360 nan 0.000 0.395 10 c N 3.484 122.119 118.600 0.058 0.000 2.634 10 c HA 0.470 5.040 4.570 0.000 0.000 0.313 10 c C -0.397 173.709 174.090 0.027 0.000 1.198 10 c CA -0.957 55.397 56.329 0.043 0.000 1.605 10 c CB 0.929 43.451 42.510 0.021 0.000 2.196 10 c HN 0.769 nan 8.230 nan 0.000 0.486 11 c N 3.466 122.072 118.600 0.010 0.000 2.373 11 c HA 0.181 4.751 4.570 0.000 0.000 0.354 11 c C 1.813 175.851 174.090 -0.086 0.000 1.249 11 c CA -0.374 55.940 56.329 -0.025 0.000 1.784 11 c CB -0.771 41.733 42.510 -0.011 0.000 2.408 11 c HN 0.830 nan 8.230 nan 0.000 0.542 12 L N 2.409 123.588 121.223 -0.073 0.000 2.095 12 L HA 0.080 4.420 4.340 0.000 0.000 0.204 12 L C 1.287 178.060 176.870 -0.162 0.000 1.080 12 L CA 1.722 56.505 54.840 -0.095 0.000 0.759 12 L CB -0.464 41.567 42.059 -0.047 0.000 0.914 12 L HN 0.824 nan 8.230 nan 0.000 0.439 13 E N -2.017 118.094 120.200 -0.149 0.000 2.390 13 E HA 0.269 4.619 4.350 0.000 0.000 0.277 13 E C -1.532 175.008 176.600 -0.100 0.000 0.939 13 E CA -0.765 55.521 56.400 -0.191 0.000 0.769 13 E CB 1.051 30.710 29.700 -0.069 0.000 1.251 13 E HN -0.030 nan 8.360 nan 0.000 0.450 14 Y N 1.088 121.421 120.300 0.057 0.000 2.309 14 Y HA 0.228 4.778 4.550 0.000 0.000 0.327 14 Y C 0.268 176.241 175.900 0.123 0.000 1.172 14 Y CA -1.117 57.038 58.100 0.092 0.000 1.280 14 Y CB 0.799 39.301 38.460 0.070 0.000 1.234 14 Y HN 0.497 nan 8.280 nan 0.000 0.512 15 F N 4.241 124.317 119.950 0.210 0.000 2.538 15 F HA 0.183 4.710 4.527 -0.000 0.000 0.371 15 F C -0.423 175.445 175.800 0.113 0.000 1.087 15 F CA -0.312 57.766 58.000 0.130 0.000 1.250 15 F CB 0.226 39.295 39.000 0.115 0.000 1.110 15 F HN 0.330 nan 8.300 nan 0.000 0.570 16 K N 5.336 125.420 120.400 -0.528 0.000 2.535 16 K HA 0.671 4.991 4.320 0.000 0.000 0.253 16 K C -0.398 175.809 176.600 -0.654 0.000 0.953 16 K CA -0.668 55.401 56.287 -0.363 0.000 0.863 16 K CB 1.481 33.885 32.500 -0.161 0.000 1.111 16 K HN 0.963 nan 8.250 nan 0.000 0.431 17 G N 0.956 109.514 108.800 -0.403 0.000 2.336 17 G HA2 0.365 4.325 3.960 0.000 0.000 0.300 17 G HA3 0.365 4.325 3.960 0.000 0.000 0.300 17 G C -1.769 173.246 174.900 0.192 0.000 1.375 17 G CA -0.770 44.186 45.100 -0.240 0.000 0.885 17 G HN 0.550 nan 8.290 nan 0.000 0.599 18 A N -0.274 122.671 122.820 0.208 0.000 2.363 18 A HA 0.716 5.036 4.320 0.000 0.000 0.270 18 A C 0.376 178.046 177.584 0.142 0.000 1.121 18 A CA -0.365 51.752 52.037 0.134 0.000 0.800 18 A CB 0.159 19.191 19.000 0.054 0.000 1.052 18 A HN 0.822 nan 8.150 nan 0.000 0.493 19 I N 4.340 124.920 120.570 0.016 0.000 2.379 19 I HA 0.193 4.363 4.170 0.000 0.000 0.290 19 I C -1.601 174.431 176.117 -0.142 0.000 1.063 19 I CA -1.431 59.794 61.300 -0.124 0.000 1.351 19 I CB 1.146 38.989 38.000 -0.261 0.000 1.410 19 I HN 0.489 nan 8.210 nan 0.000 0.505 20 P HA 0.061 nan 4.420 nan 0.000 0.268 20 P C 0.557 177.774 177.300 -0.138 0.000 1.541 20 P CA -0.314 62.721 63.100 -0.108 0.000 1.093 20 P CB 1.098 32.751 31.700 -0.078 0.000 1.551 21 L N 4.649 125.769 121.223 -0.171 0.000 2.083 21 L HA -0.171 4.169 4.340 0.000 0.000 0.209 21 L C 2.697 179.472 176.870 -0.158 0.000 1.083 21 L CA 1.795 56.497 54.840 -0.230 0.000 0.752 21 L CB -0.580 41.270 42.059 -0.349 0.000 0.899 21 L HN 0.250 nan 8.230 nan 0.000 0.433 22 R N -0.842 119.584 120.500 -0.123 0.000 2.193 22 R HA -0.150 4.190 4.340 0.000 0.000 0.229 22 R C 1.833 178.142 176.300 0.014 0.000 1.110 22 R CA 1.420 57.495 56.100 -0.043 0.000 0.988 22 R CB -0.571 29.704 30.300 -0.041 0.000 0.871 22 R HN 0.286 nan 8.270 nan 0.000 0.458 23 K N 0.928 121.322 120.400 -0.011 0.000 2.418 23 K HA 0.159 4.479 4.320 0.000 0.000 0.195 23 K C 0.186 176.804 176.600 0.030 0.000 1.035 23 K CA 0.061 56.350 56.287 0.004 0.000 1.003 23 K CB 0.112 32.599 32.500 -0.022 0.000 0.793 23 K HN 0.156 nan 8.250 nan 0.000 0.494 24 L N 1.929 123.178 121.223 0.044 0.000 2.462 24 L HA 0.040 4.380 4.340 0.000 0.000 0.272 24 L C 1.440 178.397 176.870 0.145 0.000 1.166 24 L CA 0.134 55.033 54.840 0.097 0.000 0.880 24 L CB 0.504 42.617 42.059 0.090 0.000 1.142 24 L HN 0.074 nan 8.230 nan 0.000 0.473 25 K N 1.358 121.843 120.400 0.142 0.000 2.240 25 K HA 0.112 4.432 4.320 0.000 0.000 0.202 25 K C 0.654 177.346 176.600 0.153 0.000 1.053 25 K CA 0.534 56.894 56.287 0.122 0.000 0.973 25 K CB 0.751 33.304 32.500 0.089 0.000 0.924 25 K HN 0.706 nan 8.250 nan 0.000 0.477 26 T N -1.028 113.657 114.554 0.219 0.000 2.648 26 T HA 0.454 4.804 4.350 0.000 0.000 0.304 26 T C -2.266 172.676 174.700 0.403 0.000 1.312 26 T CA -0.809 61.449 62.100 0.263 0.000 1.023 26 T CB 0.989 69.926 68.868 0.115 0.000 1.612 26 T HN 0.362 nan 8.240 nan 0.000 0.487 27 W N 1.386 122.753 121.300 0.112 0.000 3.146 27 W HA 0.672 5.332 4.660 0.000 0.000 0.319 27 W C -2.501 174.056 176.519 0.062 0.000 1.258 27 W CA -1.360 55.978 57.345 -0.012 0.000 1.189 27 W CB 0.106 29.487 29.460 -0.132 0.000 1.412 27 W HN 0.885 nan 8.180 nan 0.000 0.567 28 Y N -0.456 119.790 120.300 -0.090 0.000 2.670 28 Y HA 0.604 5.154 4.550 0.000 0.000 0.334 28 Y C -1.389 174.528 175.900 0.027 0.000 1.185 28 Y CA -1.601 56.326 58.100 -0.289 0.000 1.053 28 Y CB 1.471 39.777 38.460 -0.258 0.000 1.298 28 Y HN 0.596 nan 8.280 nan 0.000 0.459 29 Q N 2.100 121.961 119.800 0.103 0.000 2.293 29 Q HA 0.484 4.825 4.340 0.000 0.000 0.261 29 Q C -0.509 175.588 176.000 0.162 0.000 0.960 29 Q CA -0.816 55.047 55.803 0.100 0.000 0.882 29 Q CB 1.606 30.456 28.738 0.187 0.000 1.275 29 Q HN 0.913 nan 8.270 nan 0.000 0.445 30 T N 0.783 115.391 114.554 0.090 0.000 2.802 30 T HA 0.100 4.450 4.350 0.000 0.000 0.305 30 T C 0.550 175.318 174.700 0.114 0.000 1.053 30 T CA -0.597 61.601 62.100 0.163 0.000 1.058 30 T CB 1.140 70.071 68.868 0.106 0.000 0.988 30 T HN 0.580 nan 8.240 nan 0.000 0.539 31 S N 0.241 116.000 115.700 0.099 0.000 2.558 31 S HA -0.019 4.452 4.470 0.000 0.000 0.288 31 S C 1.524 176.155 174.600 0.052 0.000 1.318 31 S CA 0.025 58.262 58.200 0.061 0.000 1.056 31 S CB -0.006 63.221 63.200 0.044 0.000 0.853 31 S HN 0.908 nan 8.310 nan 0.000 0.505 32 E N 2.444 122.669 120.200 0.043 0.000 2.333 32 E HA -0.172 4.178 4.350 0.000 0.000 0.198 32 E C 0.432 177.050 176.600 0.030 0.000 1.007 32 E CA 1.205 57.628 56.400 0.038 0.000 0.845 32 E CB -0.161 29.559 29.700 0.033 0.000 0.766 32 E HN 0.666 nan 8.360 nan 0.000 0.507 33 D N 0.757 121.172 120.400 0.026 0.000 2.347 33 D HA 0.001 4.641 4.640 0.000 0.000 0.215 33 D C 0.359 176.670 176.300 0.019 0.000 0.976 33 D CA 0.225 54.237 54.000 0.019 0.000 0.884 33 D CB -0.313 40.496 40.800 0.015 0.000 0.915 33 D HN 0.204 nan 8.370 nan 0.000 0.526 34 c N 0.702 119.317 118.600 0.024 0.000 2.702 34 c HA 0.025 4.595 4.570 0.000 0.000 0.411 34 c C 2.465 176.563 174.090 0.013 0.000 1.286 34 c CA -0.237 56.104 56.329 0.020 0.000 1.979 34 c CB 0.826 43.352 42.510 0.027 0.000 2.728 34 c HN 0.245 nan 8.230 nan 0.000 0.652 35 S N 1.299 116.999 115.700 0.002 0.000 2.356 35 S HA -0.070 4.400 4.470 0.000 0.000 0.223 35 S C 0.863 175.462 174.600 -0.003 0.000 1.032 35 S CA 1.268 59.466 58.200 -0.004 0.000 1.005 35 S CB -0.034 63.156 63.200 -0.016 0.000 0.867 35 S HN 0.749 nan 8.310 nan 0.000 0.449 36 R N 1.588 122.078 120.500 -0.017 0.000 2.368 36 R HA 0.327 4.667 4.340 0.000 0.000 0.302 36 R C -1.080 175.253 176.300 0.055 0.000 1.002 36 R CA -0.641 55.456 56.100 -0.005 0.000 0.929 36 R CB 0.769 30.993 30.300 -0.126 0.000 1.073 36 R HN 0.220 nan 8.270 nan 0.000 0.464 37 D N 1.566 122.029 120.400 0.106 0.000 2.425 37 D HA 0.291 4.931 4.640 0.000 0.000 0.247 37 D C -1.032 175.385 176.300 0.196 0.000 1.147 37 D CA 0.458 54.530 54.000 0.120 0.000 0.879 37 D CB 1.003 41.863 40.800 0.100 0.000 1.179 37 D HN 0.595 nan 8.370 nan 0.000 0.456 38 A N 3.948 126.848 122.820 0.134 0.000 2.572 38 A HA 0.568 4.888 4.320 0.000 0.000 0.295 38 A C -1.195 176.385 177.584 -0.007 0.000 1.072 38 A CA -0.755 51.370 52.037 0.147 0.000 0.691 38 A CB 1.220 20.324 19.000 0.173 0.000 1.291 38 A HN 0.452 nan 8.150 nan 0.000 0.404 39 I N 1.902 122.414 120.570 -0.097 0.000 2.359 39 I HA 0.381 4.551 4.170 0.000 0.000 0.294 39 I C -0.379 175.488 176.117 -0.416 0.000 0.987 39 I CA -0.531 60.602 61.300 -0.278 0.000 1.225 39 I CB 1.321 39.071 38.000 -0.416 0.000 1.366 39 I HN 0.304 nan 8.210 nan 0.000 0.466 40 V N 7.266 126.824 119.914 -0.592 0.000 2.370 40 V HA 0.365 4.485 4.120 0.000 0.000 0.279 40 V C -0.190 175.622 176.094 -0.471 0.000 1.029 40 V CA -0.493 61.492 62.300 -0.525 0.000 0.870 40 V CB 1.122 32.497 31.823 -0.747 0.000 0.984 40 V HN 0.355 nan 8.190 nan 0.000 0.451 41 F N 3.586 123.522 119.950 -0.024 0.000 2.399 41 F HA 0.593 5.120 4.527 -0.000 0.000 0.334 41 F C 0.249 176.073 175.800 0.038 0.000 1.097 41 F CA -0.725 57.304 58.000 0.047 0.000 1.076 41 F CB 1.629 40.641 39.000 0.019 0.000 1.162 41 F HN 0.166 nan 8.300 nan 0.000 0.495 42 V N 1.702 121.778 119.914 0.271 0.000 2.459 42 V HA 0.400 4.520 4.120 0.000 0.000 0.295 42 V C 0.135 176.318 176.094 0.148 0.000 1.029 42 V CA -0.892 61.513 62.300 0.175 0.000 0.874 42 V CB 1.495 33.415 31.823 0.163 0.000 0.985 42 V HN 0.910 nan 8.190 nan 0.000 0.438 43 T N 1.395 116.003 114.554 0.089 0.000 2.824 43 T HA 0.384 4.734 4.350 0.000 0.000 0.277 43 T C 1.190 175.923 174.700 0.054 0.000 0.975 43 T CA -0.458 61.677 62.100 0.058 0.000 0.966 43 T CB 1.449 70.327 68.868 0.016 0.000 1.054 43 T HN 0.158 nan 8.240 nan 0.000 0.533 44 V N 1.408 121.348 119.914 0.044 0.000 2.407 44 V HA -0.145 3.975 4.120 0.000 0.000 0.248 44 V C 2.689 178.801 176.094 0.030 0.000 1.055 44 V CA 1.808 64.131 62.300 0.039 0.000 1.049 44 V CB -1.053 30.790 31.823 0.034 0.000 0.662 44 V HN 0.847 nan 8.190 nan 0.000 0.455 45 Q N 0.072 119.886 119.800 0.024 0.000 2.435 45 Q HA 0.261 4.601 4.340 0.000 0.000 0.207 45 Q C 1.573 177.586 176.000 0.023 0.000 0.956 45 Q CA 0.825 56.640 55.803 0.020 0.000 0.917 45 Q CB 0.229 28.976 28.738 0.014 0.000 0.997 45 Q HN 0.676 nan 8.270 nan 0.000 0.497 46 G N 0.607 109.425 108.800 0.030 0.000 2.130 46 G HA2 -0.234 3.727 3.960 0.000 0.000 0.216 46 G HA3 -0.234 3.727 3.960 0.000 0.000 0.216 46 G C -0.224 174.697 174.900 0.035 0.000 0.999 46 G CA -0.522 44.599 45.100 0.035 0.000 0.686 46 G HN 0.104 nan 8.290 nan 0.000 0.515 47 R N -0.048 120.469 120.500 0.028 0.000 2.500 47 R HA 0.695 5.035 4.340 0.000 0.000 0.275 47 R C 0.237 176.557 176.300 0.033 0.000 1.051 47 R CA 0.365 56.477 56.100 0.020 0.000 1.088 47 R CB 1.382 31.678 30.300 -0.008 0.000 1.063 47 R HN 0.625 nan 8.270 nan 0.000 0.511 48 A N 2.992 125.834 122.820 0.035 0.000 2.355 48 A HA 0.611 4.931 4.320 0.000 0.000 0.317 48 A C -0.517 177.083 177.584 0.026 0.000 1.094 48 A CA -0.699 51.372 52.037 0.057 0.000 0.764 48 A CB 0.859 19.910 19.000 0.085 0.000 1.230 48 A HN 0.645 nan 8.150 nan 0.000 0.448 49 I N 1.793 122.384 120.570 0.036 0.000 2.439 49 I HA 0.226 4.396 4.170 0.000 0.000 0.285 49 I C -0.629 175.551 176.117 0.105 0.000 1.021 49 I CA -0.411 60.898 61.300 0.015 0.000 1.091 49 I CB 1.667 39.623 38.000 -0.074 0.000 1.242 49 I HN 0.543 nan 8.210 nan 0.000 0.439 50 c N 4.597 123.286 118.600 0.149 0.000 2.576 50 c HA 0.504 5.074 4.570 0.000 0.000 0.401 50 c C 0.660 174.936 174.090 0.309 0.000 1.314 50 c CA 0.050 56.486 56.329 0.178 0.000 1.855 50 c CB -0.484 42.138 42.510 0.186 0.000 2.537 50 c HN 0.764 nan 8.230 nan 0.000 0.578 51 S N 1.297 117.128 115.700 0.219 0.000 2.595 51 S HA 0.349 4.819 4.470 0.000 0.000 0.281 51 S C -1.051 173.418 174.600 -0.217 0.000 1.117 51 S CA -0.570 57.696 58.200 0.110 0.000 0.873 51 S CB 1.533 64.860 63.200 0.212 0.000 1.108 51 S HN 0.808 nan 8.310 nan 0.000 0.477 52 D N 1.554 121.559 120.400 -0.658 0.000 2.325 52 D HA 0.315 4.955 4.640 0.000 0.000 0.251 52 D C -1.834 174.280 176.300 -0.310 0.000 1.196 52 D CA -2.028 51.469 54.000 -0.838 0.000 0.866 52 D CB 1.286 41.528 40.800 -0.931 0.000 1.101 52 D HN 0.032 nan 8.370 nan 0.000 0.476 53 P HA -0.004 nan 4.420 nan 0.000 0.230 53 P C 0.490 177.738 177.300 -0.086 0.000 1.158 53 P CA 0.492 63.530 63.100 -0.103 0.000 0.769 53 P CB 0.340 32.009 31.700 -0.051 0.000 0.807 54 N N -1.287 117.356 118.700 -0.095 0.000 2.336 54 N HA -0.012 4.728 4.740 0.000 0.000 0.189 54 N C 0.432 175.901 175.510 -0.068 0.000 1.113 54 N CA 0.218 53.229 53.050 -0.064 0.000 0.858 54 N CB -0.457 38.004 38.487 -0.044 0.000 0.970 54 N HN 0.223 nan 8.380 nan 0.000 0.471 55 N N 1.787 120.432 118.700 -0.092 0.000 2.470 55 N HA 0.020 4.760 4.740 0.000 0.000 0.268 55 N C 0.691 176.172 175.510 -0.048 0.000 1.136 55 N CA 0.092 53.099 53.050 -0.072 0.000 0.961 55 N CB 1.029 39.465 38.487 -0.085 0.000 1.067 55 N HN -0.010 nan 8.380 nan 0.000 0.468 56 K N 2.995 123.372 120.400 -0.039 0.000 2.103 56 K HA -0.121 4.199 4.320 0.000 0.000 0.207 56 K C 1.760 178.341 176.600 -0.033 0.000 1.048 56 K CA 1.312 57.579 56.287 -0.034 0.000 0.930 56 K CB 0.161 32.644 32.500 -0.030 0.000 0.716 56 K HN 0.549 nan 8.250 nan 0.000 0.444 57 R N 0.296 120.777 120.500 -0.031 0.000 2.115 57 R HA -0.058 4.282 4.340 0.000 0.000 0.226 57 R C 2.270 178.552 176.300 -0.029 0.000 1.100 57 R CA 0.905 56.983 56.100 -0.037 0.000 0.980 57 R CB -0.247 30.030 30.300 -0.037 0.000 0.875 57 R HN 0.011 nan 8.270 nan 0.000 0.445 58 V N 1.464 121.386 119.914 0.013 0.000 2.307 58 V HA -0.242 3.878 4.120 0.000 0.000 0.245 58 V C 2.159 178.297 176.094 0.074 0.000 1.045 58 V CA 1.669 64.039 62.300 0.117 0.000 1.024 58 V CB -0.374 31.517 31.823 0.113 0.000 0.651 58 V HN 0.274 nan 8.190 nan 0.000 0.449 59 K N 0.200 120.592 120.400 -0.012 0.000 2.063 59 K HA -0.260 4.060 4.320 0.000 0.000 0.208 59 K C 2.071 178.640 176.600 -0.053 0.000 1.048 59 K CA 1.973 58.226 56.287 -0.056 0.000 0.928 59 K CB -0.325 32.142 32.500 -0.054 0.000 0.713 59 K HN 0.451 nan 8.250 nan 0.000 0.442 60 N N 0.587 119.266 118.700 -0.035 0.000 2.188 60 N HA -0.137 4.604 4.740 0.000 0.000 0.184 60 N C 1.505 177.010 175.510 -0.009 0.000 1.018 60 N CA 1.424 54.457 53.050 -0.028 0.000 0.858 60 N CB -0.043 38.420 38.487 -0.041 0.000 0.989 60 N HN 0.187 nan 8.380 nan 0.000 0.426 61 A N -0.229 122.576 122.820 -0.025 0.000 1.930 61 A HA -0.009 4.312 4.320 0.000 0.000 0.217 61 A C 2.365 179.990 177.584 0.069 0.000 1.175 61 A CA 1.293 53.317 52.037 -0.020 0.000 0.627 61 A CB -0.736 18.081 19.000 -0.305 0.000 0.815 61 A HN 0.173 nan 8.150 nan 0.000 0.443 62 V N 0.392 120.293 119.914 -0.022 0.000 2.295 62 V HA -0.280 3.840 4.120 0.000 0.000 0.246 62 V C 2.421 178.364 176.094 -0.253 0.000 1.049 62 V CA 2.326 64.394 62.300 -0.386 0.000 1.024 62 V CB -0.701 30.664 31.823 -0.762 0.000 0.648 62 V HN 0.542 nan 8.190 nan 0.000 0.447 63 K N -0.753 119.570 120.400 -0.127 0.000 2.113 63 K HA -0.260 4.060 4.320 0.000 0.000 0.208 63 K C 2.186 178.800 176.600 0.025 0.000 1.047 63 K CA 2.152 58.412 56.287 -0.044 0.000 0.928 63 K CB -0.473 32.015 32.500 -0.020 0.000 0.716 63 K HN 0.588 nan 8.250 nan 0.000 0.446 64 Y N 1.855 122.126 120.300 -0.048 0.000 2.128 64 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 64 Y C 1.779 177.692 175.900 0.021 0.000 1.154 64 Y CA 1.416 59.504 58.100 -0.019 0.000 1.149 64 Y CB -0.433 38.003 38.460 -0.040 0.000 0.976 64 Y HN -0.076 nan 8.280 nan 0.000 0.505 65 L N -0.032 121.041 121.223 -0.251 0.000 2.056 65 L HA 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