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 3k33_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQSINFRTAR GNLSEVLNNV EAGEEVEITR RGREPAVIVS KATFEAYKKA DATA SEQUENCE ALDAEFASLF DTLDSTN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 Q N 1.757 121.570 119.800 0.022 0.000 2.394 2 Q HA 0.532 4.889 4.340 0.027 0.000 0.248 2 Q C -0.860 175.152 176.000 0.020 0.000 0.992 2 Q CA 0.633 56.447 55.803 0.018 0.000 0.888 2 Q CB 1.502 30.247 28.738 0.013 0.000 1.257 2 Q HN 0.593 nan 8.270 nan 0.000 0.462 3 S N 2.317 118.028 115.700 0.019 0.000 2.472 3 S HA 0.776 5.262 4.470 0.027 0.000 0.303 3 S C -1.453 173.158 174.600 0.019 0.000 1.099 3 S CA -0.660 57.553 58.200 0.022 0.000 1.077 3 S CB 0.779 63.993 63.200 0.024 0.000 1.031 3 S HN 0.556 nan 8.310 nan 0.000 0.487 4 I N 5.690 126.273 120.570 0.021 0.000 2.582 4 I HA 0.477 4.663 4.170 0.027 0.000 0.292 4 I C -0.037 176.100 176.117 0.033 0.000 1.066 4 I CA -1.150 60.160 61.300 0.017 0.000 1.053 4 I CB 1.616 39.617 38.000 0.001 0.000 1.241 4 I HN 1.033 nan 8.210 nan 0.000 0.421 5 N N 4.375 123.099 118.700 0.039 0.000 2.354 5 N HA 0.032 4.788 4.740 0.027 0.000 0.246 5 N C 1.115 176.681 175.510 0.093 0.000 1.285 5 N CA -0.168 52.927 53.050 0.075 0.000 0.925 5 N CB 0.857 39.387 38.487 0.072 0.000 1.174 5 N HN 0.643 nan 8.380 nan 0.000 0.478 6 F N 1.245 121.194 119.950 -0.001 0.000 2.065 6 F HA -0.175 4.368 4.527 0.026 0.000 0.298 6 F C 2.443 178.241 175.800 -0.003 0.000 1.112 6 F CA 1.597 59.596 58.000 -0.003 0.000 1.212 6 F CB -0.062 38.936 39.000 -0.003 0.000 0.975 6 F HN 0.416 nan 8.300 nan 0.000 0.476 7 R N -0.325 120.178 120.500 0.003 0.000 2.096 7 R HA -0.099 4.258 4.340 0.027 0.000 0.235 7 R C 2.027 178.249 176.300 -0.130 0.000 1.127 7 R CA 1.729 57.777 56.100 -0.088 0.000 0.968 7 R CB -1.879 28.451 30.300 0.049 0.000 0.861 7 R HN 0.313 nan 8.270 nan 0.000 0.440 8 T N 1.056 115.563 114.554 -0.079 0.000 2.995 8 T HA 0.038 4.405 4.350 0.027 0.000 0.269 8 T C 1.821 176.458 174.700 -0.104 0.000 1.091 8 T CA 1.154 63.212 62.100 -0.069 0.000 1.128 8 T CB 0.012 68.862 68.868 -0.030 0.000 0.891 8 T HN 0.358 nan 8.240 nan 0.000 0.492 9 A N 1.054 123.778 122.820 -0.161 0.000 1.984 9 A HA 0.058 4.394 4.320 0.027 0.000 0.214 9 A C 2.364 179.806 177.584 -0.236 0.000 1.173 9 A CA 0.719 52.652 52.037 -0.174 0.000 0.673 9 A CB -0.392 nan 19.000 nan 0.000 0.830 9 A HN 0.294 nan 8.150 nan 0.000 0.453 10 R N -0.373 119.904 120.500 -0.372 0.000 2.153 10 R HA 0.024 4.380 4.340 0.027 0.000 0.218 10 R C 2.121 178.310 176.300 -0.185 0.000 1.072 10 R CA 1.343 57.243 56.100 -0.333 0.000 0.990 10 R CB -1.144 28.855 30.300 -0.502 0.000 0.889 10 R HN 0.629 nan 8.270 nan 0.000 0.452 11 G N -0.693 108.014 108.800 -0.156 0.000 2.623 11 G HA2 -0.044 3.932 3.960 0.027 0.000 0.214 11 G HA3 -0.044 3.932 3.960 0.027 0.000 0.214 11 G C 0.353 175.211 174.900 -0.070 0.000 1.138 11 G CA 0.397 45.441 45.100 -0.093 0.000 0.794 11 G HN 0.578 nan 8.290 nan 0.000 0.535 12 N N -0.453 118.201 118.700 -0.076 0.000 2.628 12 N HA 0.219 4.975 4.740 0.027 0.000 0.299 12 N C 0.711 176.187 175.510 -0.057 0.000 1.834 12 N CA -0.358 52.659 53.050 -0.055 0.000 0.871 12 N CB 1.138 39.599 38.487 -0.044 0.000 1.377 12 N HN 0.064 nan 8.380 nan 0.000 0.493 13 L N -0.265 120.918 121.223 -0.066 0.000 2.072 13 L HA 0.136 4.493 4.340 0.027 0.000 0.205 13 L C 1.900 178.744 176.870 -0.044 0.000 1.079 13 L CA 1.774 56.577 54.840 -0.063 0.000 0.752 13 L CB -0.457 41.558 42.059 -0.073 0.000 0.906 13 L HN 0.199 nan 8.230 nan 0.000 0.436 14 S N -0.120 115.557 115.700 -0.038 0.000 2.374 14 S HA -0.244 4.242 4.470 0.027 0.000 0.227 14 S C 1.684 176.269 174.600 -0.026 0.000 1.037 14 S CA 1.772 59.954 58.200 -0.029 0.000 1.024 14 S CB -0.398 62.787 63.200 -0.025 0.000 0.861 14 S HN 0.757 nan 8.310 nan 0.000 0.456 15 E N 0.279 120.463 120.200 -0.026 0.000 2.435 15 E HA 0.028 4.395 4.350 0.027 0.000 0.195 15 E C 1.742 178.329 176.600 -0.022 0.000 1.029 15 E CA 0.473 56.860 56.400 -0.022 0.000 0.865 15 E CB -0.177 29.511 29.700 -0.020 0.000 0.833 15 E HN 0.328 nan 8.360 nan 0.000 0.510 16 V N 1.808 121.705 119.914 -0.027 0.000 2.283 16 V HA -0.223 3.914 4.120 0.027 0.000 0.243 16 V C 2.386 178.466 176.094 -0.022 0.000 1.039 16 V CA 1.403 63.687 62.300 -0.026 0.000 1.016 16 V CB -0.411 31.391 31.823 -0.035 0.000 0.650 16 V HN 0.255 nan 8.190 nan 0.000 0.449 17 L N 0.351 121.559 121.223 -0.025 0.000 2.131 17 L HA -0.167 4.190 4.340 0.027 0.000 0.210 17 L C 2.436 179.295 176.870 -0.018 0.000 1.092 17 L CA 1.227 56.054 54.840 -0.023 0.000 0.759 17 L CB -0.714 41.330 42.059 -0.025 0.000 0.903 17 L HN 0.402 nan 8.230 nan 0.000 0.435 18 N N 0.386 119.076 118.700 -0.017 0.000 2.058 18 N HA -0.160 4.596 4.740 0.027 0.000 0.191 18 N C 1.605 177.108 175.510 -0.011 0.000 1.037 18 N CA 1.472 54.514 53.050 -0.013 0.000 0.848 18 N CB -0.620 37.859 38.487 -0.013 0.000 1.021 18 N HN 0.291 nan 8.380 nan 0.000 0.422 19 N N 0.603 119.297 118.700 -0.010 0.000 2.094 19 N HA -0.105 4.651 4.740 0.027 0.000 0.191 19 N C 1.821 177.327 175.510 -0.006 0.000 1.023 19 N CA 0.665 53.711 53.050 -0.007 0.000 0.857 19 N CB -0.611 37.872 38.487 -0.006 0.000 1.013 19 N HN 0.010 nan 8.380 nan 0.000 0.426 20 V N 0.930 120.839 119.914 -0.009 0.000 2.343 20 V HA -0.219 3.918 4.120 0.027 0.000 0.247 20 V C 2.255 178.342 176.094 -0.012 0.000 1.051 20 V CA 1.682 63.976 62.300 -0.010 0.000 1.036 20 V CB -0.479 31.335 31.823 -0.015 0.000 0.654 20 V HN 0.405 nan 8.190 nan 0.000 0.451 21 E N 0.114 120.306 120.200 -0.013 0.000 2.153 21 E HA -0.165 4.201 4.350 0.027 0.000 0.194 21 E C 1.961 178.555 176.600 -0.010 0.000 0.988 21 E CA 1.080 57.472 56.400 -0.013 0.000 0.811 21 E CB -0.189 29.504 29.700 -0.012 0.000 0.746 21 E HN 0.591 nan 8.360 nan 0.000 0.466 22 A N -0.264 122.552 122.820 -0.007 0.000 2.235 22 A HA 0.229 4.565 4.320 0.027 0.000 0.208 22 A C 1.539 179.122 177.584 -0.002 0.000 1.172 22 A CA 0.889 52.924 52.037 -0.004 0.000 0.786 22 A CB -0.334 18.665 19.000 -0.003 0.000 0.804 22 A HN 0.451 nan 8.150 nan 0.000 0.479 23 G N -0.896 107.902 108.800 -0.003 0.000 2.163 23 G HA2 -0.197 3.779 3.960 0.027 0.000 0.213 23 G HA3 -0.197 3.779 3.960 0.027 0.000 0.213 23 G C -0.050 174.855 174.900 0.008 0.000 0.991 23 G CA 0.217 45.317 45.100 -0.001 0.000 0.653 23 G HN 0.745 nan 8.290 nan 0.000 0.518 24 E N 0.636 120.840 120.200 0.007 0.000 2.283 24 E HA 0.542 4.908 4.350 0.027 0.000 0.271 24 E C -0.222 176.389 176.600 0.018 0.000 1.031 24 E CA -0.595 55.814 56.400 0.014 0.000 0.868 24 E CB 0.623 30.329 29.700 0.010 0.000 1.094 24 E HN 0.421 nan 8.360 nan 0.000 0.401 25 E N 2.248 122.467 120.200 0.031 0.000 2.133 25 E HA 0.337 4.703 4.350 0.027 0.000 0.274 25 E C -1.203 175.417 176.600 0.033 0.000 0.930 25 E CA -0.754 55.671 56.400 0.041 0.000 0.770 25 E CB 2.062 31.804 29.700 0.070 0.000 1.104 25 E HN 0.168 nan 8.360 nan 0.000 0.403 26 V N 3.005 122.934 119.914 0.025 0.000 2.444 26 V HA 0.175 4.312 4.120 0.027 0.000 0.294 26 V C 0.002 176.111 176.094 0.024 0.000 1.022 26 V CA -0.794 61.518 62.300 0.020 0.000 0.850 26 V CB 1.523 33.350 31.823 0.007 0.000 0.992 26 V HN 0.682 nan 8.190 nan 0.000 0.426 27 E N 4.548 124.765 120.200 0.029 0.000 2.313 27 E HA 0.507 4.874 4.350 0.027 0.000 0.276 27 E C -1.180 175.440 176.600 0.034 0.000 1.031 27 E CA -0.466 55.954 56.400 0.034 0.000 0.857 27 E CB 1.080 30.801 29.700 0.035 0.000 1.040 27 E HN 0.630 nan 8.360 nan 0.000 0.408 28 I N 4.057 124.653 120.570 0.043 0.000 2.382 28 I HA 0.171 4.358 4.170 0.027 0.000 0.286 28 I C 0.084 176.248 176.117 0.079 0.000 1.002 28 I CA -0.677 60.660 61.300 0.062 0.000 1.135 28 I CB 1.760 39.804 38.000 0.072 0.000 1.288 28 I HN 0.494 nan 8.210 nan 0.000 0.448 29 T N 3.481 118.084 114.554 0.083 0.000 2.907 29 T HA 0.609 4.975 4.350 0.027 0.000 0.284 29 T C -0.137 174.623 174.700 0.100 0.000 1.004 29 T CA -0.905 61.238 62.100 0.073 0.000 1.063 29 T CB 1.601 70.501 68.868 0.053 0.000 0.992 29 T HN 0.500 nan 8.240 nan 0.000 0.483 30 R N 1.786 122.316 120.500 0.050 0.000 2.502 30 R HA 0.344 4.700 4.340 0.027 0.000 0.300 30 R C -0.252 176.036 176.300 -0.019 0.000 0.984 30 R CA -1.008 55.092 56.100 -0.000 0.000 0.882 30 R CB 1.678 31.920 30.300 -0.096 0.000 1.180 30 R HN 0.565 nan 8.270 nan 0.000 0.444 31 R N 1.039 121.529 120.500 -0.017 0.000 2.486 31 R HA -0.023 4.333 4.340 0.027 0.000 0.303 31 R C 0.926 177.206 176.300 -0.034 0.000 0.958 31 R CA 1.065 57.155 56.100 -0.016 0.000 1.077 31 R CB -0.050 30.244 30.300 -0.011 0.000 0.921 31 R HN 1.060 nan 8.270 nan 0.000 0.406 32 G N 2.426 111.212 108.800 -0.023 0.000 2.143 32 G HA2 -0.268 3.709 3.960 0.027 0.000 0.248 32 G HA3 -0.268 3.709 3.960 0.027 0.000 0.248 32 G C -0.015 174.867 174.900 -0.031 0.000 0.991 32 G CA 0.105 45.190 45.100 -0.026 0.000 0.689 32 G HN 0.494 nan 8.290 nan 0.000 0.522 33 R N -0.545 119.937 120.500 -0.030 0.000 2.855 33 R HA 0.509 4.865 4.340 0.027 0.000 0.266 33 R C -0.472 175.820 176.300 -0.012 0.000 1.034 33 R CA -0.981 55.101 56.100 -0.029 0.000 0.944 33 R CB 0.717 30.986 30.300 -0.052 0.000 1.219 33 R HN 0.193 nan 8.270 nan 0.000 0.474 34 E N 3.113 123.309 120.200 -0.007 0.000 2.338 34 E HA 0.223 4.590 4.350 0.027 0.000 0.272 34 E C -1.827 174.781 176.600 0.013 0.000 1.029 34 E CA -1.556 54.847 56.400 0.005 0.000 0.872 34 E CB 0.454 30.159 29.700 0.007 0.000 1.015 34 E HN 0.237 nan 8.360 nan 0.000 0.417 35 P HA 0.168 nan 4.420 nan 0.000 0.272 35 P C -0.934 176.387 177.300 0.034 0.000 1.223 35 P CA -0.232 62.887 63.100 0.032 0.000 0.784 35 P CB 0.961 32.680 31.700 0.033 0.000 0.923 36 A N 1.967 124.811 122.820 0.040 0.000 2.309 36 A HA 0.735 5.071 4.320 0.027 0.000 0.317 36 A C -0.852 176.753 177.584 0.035 0.000 1.134 36 A CA -0.673 51.384 52.037 0.034 0.000 0.866 36 A CB 1.365 20.385 19.000 0.033 0.000 1.329 36 A HN 0.368 nan 8.150 nan 0.000 0.477 37 V N 0.660 120.589 119.914 0.026 0.000 2.760 37 V HA 0.440 4.576 4.120 0.027 0.000 0.309 37 V C -0.866 175.229 176.094 0.001 0.000 1.077 37 V CA -0.358 61.959 62.300 0.029 0.000 0.910 37 V CB 1.826 33.684 31.823 0.058 0.000 1.008 37 V HN 0.799 nan 8.190 nan 0.000 0.424 38 I N 4.917 125.487 120.570 -0.000 0.000 2.378 38 I HA 0.820 5.006 4.170 0.027 0.000 0.291 38 I C -1.209 174.902 176.117 -0.010 0.000 0.992 38 I CA -0.351 60.935 61.300 -0.023 0.000 1.154 38 I CB 1.532 39.517 38.000 -0.023 0.000 1.315 38 I HN 0.503 nan 8.210 nan 0.000 0.448 39 V N 6.110 126.011 119.914 -0.022 0.000 3.188 39 V HA 0.494 4.630 4.120 0.027 0.000 0.305 39 V C -0.313 175.768 176.094 -0.021 0.000 1.232 39 V CA -0.341 61.956 62.300 -0.004 0.000 1.043 39 V CB 2.737 34.581 31.823 0.036 0.000 1.068 39 V HN 0.900 nan 8.190 nan 0.000 0.439 40 S N 3.260 118.947 115.700 -0.023 0.000 2.568 40 S HA 0.120 4.606 4.470 0.027 0.000 0.282 40 S C 1.010 175.610 174.600 -0.001 0.000 1.338 40 S CA 0.697 58.883 58.200 -0.023 0.000 1.045 40 S CB 0.743 63.924 63.200 -0.030 0.000 0.873 40 S HN 0.958 nan 8.310 nan 0.000 0.516 41 K N 2.187 122.590 120.400 0.006 0.000 2.057 41 K HA -0.146 4.190 4.320 0.027 0.000 0.207 41 K C 2.286 178.928 176.600 0.069 0.000 1.049 41 K CA 1.337 57.656 56.287 0.053 0.000 0.931 41 K CB -0.868 31.649 32.500 0.028 0.000 0.714 41 K HN 0.824 nan 8.250 nan 0.000 0.440 42 A N 0.592 123.419 122.820 0.011 0.000 1.892 42 A HA -0.192 4.144 4.320 0.027 0.000 0.218 42 A C 2.213 179.755 177.584 -0.071 0.000 1.188 42 A CA 2.412 54.439 52.037 -0.017 0.000 0.631 42 A CB -1.178 17.807 19.000 -0.025 0.000 0.822 42 A HN 0.460 nan 8.150 nan 0.000 0.447 43 T N -1.066 113.410 114.554 -0.130 0.000 2.777 43 T HA -0.104 4.263 4.350 0.027 0.000 0.266 43 T C 1.611 176.042 174.700 -0.450 0.000 1.040 43 T CA 1.492 63.380 62.100 -0.353 0.000 1.141 43 T CB -0.390 68.249 68.868 -0.383 0.000 0.868 43 T HN 0.465 nan 8.240 nan 0.000 0.444 44 F N 2.547 122.319 119.950 -0.297 0.000 2.069 44 F HA -0.139 4.410 4.527 0.036 0.000 0.298 44 F C 2.354 178.118 175.800 -0.060 0.000 1.113 44 F CA 1.387 59.295 58.000 -0.153 0.000 1.214 44 F CB -0.268 38.693 39.000 -0.066 0.000 0.978 44 F HN -0.012 nan 8.300 nan 0.000 0.474 45 E N 0.664 120.841 120.200 -0.038 0.000 2.097 45 E HA -0.232 4.134 4.350 0.027 0.000 0.196 45 E C 2.382 178.905 176.600 -0.128 0.000 1.000 45 E CA 1.334 57.678 56.400 -0.093 0.000 0.804 45 E CB -1.058 28.654 29.700 0.020 0.000 0.740 45 E HN 0.515 nan 8.360 nan 0.000 0.454 46 A N 0.393 123.157 122.820 -0.094 0.000 1.969 46 A HA -0.158 4.179 4.320 0.027 0.000 0.218 46 A C 1.955 179.605 177.584 0.109 0.000 1.169 46 A CA 0.984 53.016 52.037 -0.009 0.000 0.635 46 A CB -0.544 18.457 19.000 0.002 0.000 0.810 46 A HN 0.174 nan 8.150 nan 0.000 0.445 47 Y N -0.051 120.153 120.300 -0.160 0.000 2.220 47 Y HA -0.068 4.501 4.550 0.032 0.000 0.291 47 Y C 2.324 178.087 175.900 -0.229 0.000 1.129 47 Y CA 1.082 59.082 58.100 -0.167 0.000 1.161 47 Y CB -0.769 37.600 38.460 -0.152 0.000 0.997 47 Y HN 0.382 nan 8.280 nan 0.000 0.522 48 K N 0.870 121.130 120.400 -0.233 0.000 2.057 48 K HA -0.213 4.123 4.320 0.027 0.000 0.207 48 K C 2.276 178.802 176.600 -0.123 0.000 1.049 48 K CA 1.559 57.677 56.287 -0.282 0.000 0.931 48 K CB -0.082 32.103 32.500 -0.526 0.000 0.714 48 K HN 0.137 nan 8.250 nan 0.000 0.440 49 K N 0.135 120.480 120.400 -0.092 0.000 2.063 49 K HA -0.161 4.176 4.320 0.027 0.000 0.208 49 K C 1.919 178.506 176.600 -0.021 0.000 1.048 49 K CA 1.430 57.691 56.287 -0.044 0.000 0.928 49 K CB -0.194 32.287 32.500 -0.031 0.000 0.713 49 K HN 0.230 nan 8.250 nan 0.000 0.442 50 A N 0.807 123.620 122.820 -0.011 0.000 1.930 50 A HA -0.026 4.310 4.320 0.027 0.000 0.217 50 A C 2.270 179.849 177.584 -0.010 0.000 1.175 50 A CA 1.617 53.650 52.037 -0.006 0.000 0.627 50 A CB -0.603 18.391 19.000 -0.010 0.000 0.815 50 A HN 0.486 nan 8.150 nan 0.000 0.443 51 A N -0.296 122.509 122.820 -0.024 0.000 1.898 51 A HA 0.012 4.348 4.320 0.027 0.000 0.216 51 A C 2.148 179.740 177.584 0.014 0.000 1.181 51 A CA 1.400 53.428 52.037 -0.016 0.000 0.620 51 A CB -0.515 18.466 19.000 -0.032 0.000 0.819 51 A HN 0.454 nan 8.150 nan 0.000 0.442 52 L N -0.543 120.688 121.223 0.013 0.000 2.109 52 L HA -0.152 4.204 4.340 0.027 0.000 0.207 52 L C 1.998 178.922 176.870 0.091 0.000 1.086 52 L CA 1.203 56.071 54.840 0.046 0.000 0.760 52 L CB -0.562 41.508 42.059 0.018 0.000 0.910 52 L HN 0.289 nan 8.230 nan 0.000 0.437 53 D N 0.278 120.715 120.400 0.060 0.000 2.149 53 D HA -0.187 4.469 4.640 0.027 0.000 0.198 53 D C 2.179 178.568 176.300 0.149 0.000 0.990 53 D CA 1.535 55.593 54.000 0.097 0.000 0.839 53 D CB -0.034 40.795 40.800 0.049 0.000 0.948 53 D HN 0.342 nan 8.370 nan 0.000 0.460 54 A N 0.970 123.845 122.820 0.092 0.000 1.872 54 A HA -0.171 4.166 4.320 0.027 0.000 0.214 54 A C 2.098 179.736 177.584 0.089 0.000 1.187 54 A CA 1.305 53.387 52.037 0.076 0.000 0.614 54 A CB -0.474 18.546 19.000 0.032 0.000 0.826 54 A HN 0.171 nan 8.150 nan 0.000 0.442 55 E N -1.221 119.033 120.200 0.090 0.000 2.038 55 E HA -0.213 4.153 4.350 0.027 0.000 0.195 55 E C 1.795 178.459 176.600 0.106 0.000 1.000 55 E CA 1.417 57.863 56.400 0.076 0.000 0.803 55 E CB -0.339 29.406 29.700 0.075 0.000 0.750 55 E HN 0.637 nan 8.360 nan 0.000 0.448 56 F N 1.563 121.541 119.950 0.046 0.000 2.091 56 F HA -0.275 4.253 4.527 0.002 0.000 0.299 56 F C 2.284 178.193 175.800 0.183 0.000 1.103 56 F CA 1.664 59.724 58.000 0.100 0.000 1.228 56 F CB -0.428 38.642 39.000 0.117 0.000 0.984 56 F HN -0.036 nan 8.300 nan 0.000 0.477 57 A N -0.171 122.785 122.820 0.226 0.000 1.908 57 A HA -0.253 4.083 4.320 0.027 0.000 0.218 57 A C 2.366 179.989 177.584 0.065 0.000 1.181 57 A CA 2.404 54.540 52.037 0.164 0.000 0.627 57 A CB -1.537 17.550 19.000 0.146 0.000 0.818 57 A HN 0.557 nan 8.150 nan 0.000 0.445 58 S N -0.424 115.282 115.700 0.010 0.000 2.419 58 S HA -0.135 4.352 4.470 0.027 0.000 0.235 58 S C 1.614 176.137 174.600 -0.128 0.000 1.019 58 S CA 1.559 59.737 58.200 -0.037 0.000 0.982 58 S CB -0.563 62.620 63.200 -0.029 0.000 0.789 58 S HN 0.227 nan 8.310 nan 0.000 0.490 59 L N 0.138 121.204 121.223 -0.263 0.000 2.191 59 L HA 0.181 4.537 4.340 0.027 0.000 0.212 59 L C 1.551 178.003 176.870 -0.697 0.000 1.103 59 L CA 1.300 55.823 54.840 -0.527 0.000 0.769 59 L CB -1.210 40.366 42.059 -0.805 0.000 0.908 59 L HN 0.362 nan 8.230 nan 0.000 0.438 60 F N -1.535 118.291 119.950 -0.207 0.000 2.664 60 F HA 0.173 4.708 4.527 0.012 0.000 0.303 60 F C 0.431 176.177 175.800 -0.091 0.000 1.092 60 F CA -0.699 57.209 58.000 -0.152 0.000 1.305 60 F CB -0.068 38.830 39.000 -0.170 0.000 1.054 60 F HN -0.066 nan 8.300 nan 0.000 0.565 61 D N 1.028 121.432 120.400 0.006 0.000 2.373 61 D HA 0.147 4.803 4.640 0.027 0.000 0.227 61 D C 0.687 176.969 176.300 -0.030 0.000 1.091 61 D CA 0.132 54.134 54.000 0.003 0.000 0.840 61 D CB 1.303 42.102 40.800 -0.002 0.000 1.060 61 D HN 0.083 nan 8.370 nan 0.000 0.502 62 T N -0.649 113.895 114.554 -0.017 0.000 2.726 62 T HA 0.033 4.399 4.350 0.027 0.000 0.294 62 T C 1.425 176.110 174.700 -0.025 0.000 1.013 62 T CA -0.647 61.436 62.100 -0.027 0.000 0.996 62 T CB 0.787 69.646 68.868 -0.015 0.000 1.016 62 T HN 0.032 nan 8.240 nan 0.000 0.529 63 L N 0.678 121.885 121.223 -0.027 0.000 2.353 63 L HA 0.041 4.397 4.340 0.027 0.000 0.220 63 L C 2.002 178.863 176.870 -0.015 0.000 1.133 63 L CA 1.419 56.246 54.840 -0.022 0.000 0.798 63 L CB -1.260 40.785 42.059 -0.022 0.000 0.922 63 L HN 0.689 nan 8.230 nan 0.000 0.445 64 D N -1.474 118.919 120.400 -0.012 0.000 2.103 64 D HA -0.082 4.574 4.640 0.027 0.000 0.199 64 D C 2.150 178.447 176.300 -0.006 0.000 0.978 64 D CA 1.274 55.270 54.000 -0.007 0.000 0.829 64 D CB 0.044 40.841 40.800 -0.005 0.000 0.981 64 D HN 0.153 nan 8.370 nan 0.000 0.464 65 S N -0.774 114.923 115.700 -0.005 0.000 2.555 65 S HA -0.012 4.475 4.470 0.027 0.000 0.230 65 S C 0.660 175.257 174.600 -0.005 0.000 0.978 65 S CA 0.665 58.864 58.200 -0.002 0.000 0.934 65 S CB -0.035 63.167 63.200 0.002 0.000 0.766 65 S HN 0.313 nan 8.310 nan 0.000 0.533 66 T N 1.723 116.272 114.554 -0.008 0.000 3.428 66 T HA 0.512 4.878 4.350 0.027 0.000 0.301 66 T C -0.672 174.021 174.700 -0.011 0.000 1.323 66 T CA -0.995 61.099 62.100 -0.010 0.000 1.647 66 T CB 0.082 68.942 68.868 -0.014 0.000 0.871 66 T HN 0.339 nan 8.240 nan 0.000 0.627 67 N N 0.000 118.695 118.700 -0.008 0.000 1.763 67 N HA 0.000 4.756 4.740 0.027 0.000 0.220 67 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 67 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 67 N HN 0.000 nan 8.380 nan 0.000 0.667