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 3m21_1_B DATA FIRST_RESID 1 DATA SEQUENCE PFINIKLVPE NGGPTNEQKQ QLIEGVSDLM VKVLNKNKAS IVVIIDEVDS DATA SEQUENCE NNYGLGGESV HHLRQK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.393 177.300 0.155 0.000 1.155 1 P CA 0.000 63.155 63.100 0.092 0.000 0.800 1 P CB 0.000 31.730 31.700 0.050 0.000 0.726 2 F N 1.433 121.385 119.950 0.004 0.000 2.518 2 F HA 0.759 5.286 4.527 -0.001 0.000 0.323 2 F C -1.593 174.210 175.800 0.005 0.000 1.129 2 F CA -0.651 57.351 58.000 0.004 0.000 0.920 2 F CB 1.047 40.049 39.000 0.004 0.000 1.160 2 F HN 0.134 nan 8.300 nan 0.000 0.440 3 I N 5.636 125.730 120.570 -0.792 0.000 2.447 3 I HA 0.303 4.472 4.170 -0.001 0.000 0.287 3 I C -0.785 174.852 176.117 -0.799 0.000 1.023 3 I CA -0.382 60.556 61.300 -0.604 0.000 1.083 3 I CB 1.946 39.780 38.000 -0.276 0.000 1.245 3 I HN 0.632 nan 8.210 nan 0.000 0.434 4 N N 6.995 125.350 118.700 -0.574 0.000 2.417 4 N HA 0.608 5.347 4.740 -0.001 0.000 0.274 4 N C -1.301 174.129 175.510 -0.132 0.000 0.987 4 N CA -0.483 52.372 53.050 -0.326 0.000 0.912 4 N CB 1.094 39.524 38.487 -0.096 0.000 1.177 4 N HN 0.480 nan 8.380 nan 0.000 0.490 5 I N 3.252 123.769 120.570 -0.088 0.000 2.355 5 I HA 0.279 4.448 4.170 -0.001 0.000 0.288 5 I C -0.409 175.716 176.117 0.014 0.000 0.999 5 I CA -0.616 60.666 61.300 -0.031 0.000 1.163 5 I CB 1.539 39.517 38.000 -0.037 0.000 1.316 5 I HN 0.298 nan 8.210 nan 0.000 0.454 6 K N 7.661 128.094 120.400 0.055 0.000 2.358 6 K HA 0.727 5.047 4.320 -0.001 0.000 0.260 6 K C -1.242 175.454 176.600 0.159 0.000 0.956 6 K CA -0.697 55.653 56.287 0.105 0.000 0.834 6 K CB 2.053 34.623 32.500 0.117 0.000 1.102 6 K HN 0.362 nan 8.250 nan 0.000 0.431 7 L N -1.011 120.281 121.223 0.115 0.000 2.397 7 L HA 0.661 5.001 4.340 -0.001 0.000 0.251 7 L C -0.864 176.006 176.870 -0.000 0.000 1.064 7 L CA -1.189 53.672 54.840 0.035 0.000 0.859 7 L CB 0.817 42.870 42.059 -0.010 0.000 1.468 7 L HN 0.162 nan 8.230 nan 0.000 0.411 8 V N 0.637 120.478 119.914 -0.122 0.000 2.398 8 V HA 0.534 4.653 4.120 -0.001 0.000 0.286 8 V C -2.114 173.947 176.094 -0.056 0.000 1.026 8 V CA -1.413 60.834 62.300 -0.088 0.000 0.868 8 V CB 1.202 32.918 31.823 -0.178 0.000 0.982 8 V HN 0.732 nan 8.190 nan 0.000 0.443 9 P HA 0.129 nan 4.420 nan 0.000 0.264 9 P C -0.602 176.687 177.300 -0.018 0.000 1.183 9 P CA 0.329 63.421 63.100 -0.013 0.000 0.763 9 P CB 0.457 32.157 31.700 -0.000 0.000 0.807 10 E N 1.949 122.137 120.200 -0.019 0.000 2.291 10 E HA 0.425 4.775 4.350 -0.001 0.000 0.276 10 E C -0.299 176.293 176.600 -0.013 0.000 0.896 10 E CA -0.325 56.064 56.400 -0.018 0.000 0.774 10 E CB 0.346 30.027 29.700 -0.032 0.000 1.227 10 E HN 0.545 nan 8.360 nan 0.000 0.413 11 N N 2.540 121.236 118.700 -0.008 0.000 2.696 11 N HA -0.208 4.531 4.740 -0.001 0.000 0.256 11 N C 0.974 176.481 175.510 -0.005 0.000 1.031 11 N CA 1.377 54.424 53.050 -0.006 0.000 0.730 11 N CB -2.318 36.164 38.487 -0.009 0.000 0.894 11 N HN 1.450 nan 8.380 nan 0.000 0.544 12 G N -2.870 105.928 108.800 -0.003 0.000 2.186 12 G HA2 0.139 4.098 3.960 -0.001 0.000 0.266 12 G HA3 0.139 4.098 3.960 -0.001 0.000 0.266 12 G C 1.175 176.073 174.900 -0.004 0.000 0.982 12 G CA 1.479 46.577 45.100 -0.002 0.000 0.670 12 G HN 2.357 nan 8.290 nan 0.000 0.533 13 G N -0.375 108.421 108.800 -0.006 0.000 2.489 13 G HA2 0.802 4.762 3.960 -0.001 0.000 0.327 13 G HA3 0.802 4.762 3.960 -0.001 0.000 0.327 13 G C -2.487 172.407 174.900 -0.009 0.000 1.189 13 G CA -0.949 44.146 45.100 -0.008 0.000 0.962 13 G HN 0.218 nan 8.290 nan 0.000 0.486 14 P HA 0.235 nan 4.420 nan 0.000 0.282 14 P C 0.351 177.648 177.300 -0.005 0.000 1.249 14 P CA -0.113 62.982 63.100 -0.008 0.000 0.806 14 P CB 1.422 33.117 31.700 -0.009 0.000 0.984 15 T N -0.713 113.838 114.554 -0.005 0.000 2.788 15 T HA 0.173 4.522 4.350 -0.001 0.000 0.280 15 T C 1.400 176.099 174.700 -0.002 0.000 0.984 15 T CA -0.501 61.597 62.100 -0.003 0.000 0.972 15 T CB 0.016 68.882 68.868 -0.003 0.000 1.039 15 T HN 0.222 nan 8.240 nan 0.000 0.530 16 N N 0.435 119.134 118.700 -0.001 0.000 2.149 16 N HA -0.124 4.615 4.740 -0.001 0.000 0.188 16 N C 1.707 177.216 175.510 -0.002 0.000 1.019 16 N CA 1.338 54.387 53.050 -0.001 0.000 0.857 16 N CB -0.511 37.977 38.487 0.001 0.000 0.997 16 N HN 0.808 nan 8.380 nan 0.000 0.426 17 E N 1.473 121.671 120.200 -0.002 0.000 2.106 17 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 17 E C 1.753 178.350 176.600 -0.005 0.000 0.984 17 E CA 1.269 57.667 56.400 -0.003 0.000 0.806 17 E CB -0.117 29.581 29.700 -0.003 0.000 0.750 17 E HN 0.399 nan 8.360 nan 0.000 0.458 18 Q N -0.036 119.761 119.800 -0.005 0.000 2.119 18 Q HA -0.103 4.236 4.340 -0.001 0.000 0.201 18 Q C 2.130 178.125 176.000 -0.008 0.000 0.972 18 Q CA 1.457 57.256 55.803 -0.007 0.000 0.847 18 Q CB -0.076 28.657 28.738 -0.008 0.000 0.903 18 Q HN 0.208 nan 8.270 nan 0.000 0.433 19 K N 0.461 120.857 120.400 -0.007 0.000 2.097 19 K HA -0.225 4.094 4.320 -0.001 0.000 0.206 19 K C 2.132 178.727 176.600 -0.009 0.000 1.049 19 K CA 1.327 57.609 56.287 -0.008 0.000 0.933 19 K CB -0.060 32.438 32.500 -0.005 0.000 0.717 19 K HN 0.034 nan 8.250 nan 0.000 0.442 20 Q N 1.658 121.454 119.800 -0.007 0.000 2.124 20 Q HA -0.164 4.175 4.340 -0.001 0.000 0.202 20 Q C 1.814 177.809 176.000 -0.009 0.000 0.977 20 Q CA 1.648 57.447 55.803 -0.007 0.000 0.850 20 Q CB -0.022 28.713 28.738 -0.004 0.000 0.901 20 Q HN 0.323 nan 8.270 nan 0.000 0.429 21 Q N -0.480 119.314 119.800 -0.009 0.000 2.124 21 Q HA -0.096 4.243 4.340 -0.001 0.000 0.202 21 Q C 2.090 178.082 176.000 -0.013 0.000 0.977 21 Q CA 1.376 57.173 55.803 -0.010 0.000 0.850 21 Q CB -0.056 28.677 28.738 -0.009 0.000 0.901 21 Q HN 0.410 nan 8.270 nan 0.000 0.429 22 L N -0.000 121.214 121.223 -0.015 0.000 2.072 22 L HA -0.144 4.196 4.340 -0.001 0.000 0.205 22 L C 2.286 179.141 176.870 -0.025 0.000 1.079 22 L CA 0.788 55.616 54.840 -0.020 0.000 0.752 22 L CB -0.323 41.723 42.059 -0.021 0.000 0.906 22 L HN 0.236 nan 8.230 nan 0.000 0.436 23 I N -0.021 120.536 120.570 -0.023 0.000 2.142 23 I HA -0.319 3.851 4.170 -0.001 0.000 0.240 23 I C 2.678 178.783 176.117 -0.021 0.000 1.078 23 I CA 1.611 62.896 61.300 -0.025 0.000 1.343 23 I CB -0.248 37.742 38.000 -0.017 0.000 1.046 23 I HN 0.342 nan 8.210 nan 0.000 0.405 24 E N 0.960 121.151 120.200 -0.014 0.000 2.072 24 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 24 E C 2.246 178.838 176.600 -0.013 0.000 0.985 24 E CA 1.272 57.665 56.400 -0.011 0.000 0.801 24 E CB -0.201 29.494 29.700 -0.008 0.000 0.750 24 E HN 0.493 nan 8.360 nan 0.000 0.452 25 G N 0.751 109.542 108.800 -0.014 0.000 2.433 25 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.216 25 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.216 25 G C 1.669 176.558 174.900 -0.018 0.000 1.186 25 G CA 1.007 46.098 45.100 -0.014 0.000 0.779 25 G HN 0.242 nan 8.290 nan 0.000 0.543 26 V N 1.148 121.047 119.914 -0.025 0.000 2.407 26 V HA -0.187 3.932 4.120 -0.001 0.000 0.248 26 V C 3.150 179.228 176.094 -0.028 0.000 1.055 26 V CA 2.249 64.530 62.300 -0.031 0.000 1.049 26 V CB -0.440 31.354 31.823 -0.048 0.000 0.662 26 V HN 0.370 nan 8.190 nan 0.000 0.455 27 S N -0.220 115.465 115.700 -0.024 0.000 2.368 27 S HA -0.193 4.276 4.470 -0.001 0.000 0.224 27 S C 1.711 176.305 174.600 -0.011 0.000 1.029 27 S CA 1.432 59.621 58.200 -0.017 0.000 0.988 27 S CB -0.365 62.827 63.200 -0.013 0.000 0.838 27 S HN 0.624 nan 8.310 nan 0.000 0.462 28 D N 1.152 121.546 120.400 -0.010 0.000 2.219 28 D HA -0.020 4.620 4.640 -0.001 0.000 0.205 28 D C 1.857 178.153 176.300 -0.007 0.000 0.970 28 D CA 0.413 54.409 54.000 -0.007 0.000 0.851 28 D CB -0.289 40.507 40.800 -0.007 0.000 0.943 28 D HN 0.214 nan 8.370 nan 0.000 0.488 29 L N 0.714 121.932 121.223 -0.010 0.000 2.017 29 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 29 L C 2.117 178.983 176.870 -0.007 0.000 1.073 29 L CA 1.410 56.245 54.840 -0.009 0.000 0.745 29 L CB -0.448 41.604 42.059 -0.012 0.000 0.894 29 L HN -0.104 nan 8.230 nan 0.000 0.432 30 M N -0.842 118.753 119.600 -0.008 0.000 2.108 30 M HA -0.164 4.315 4.480 -0.001 0.000 0.261 30 M C 2.405 178.704 176.300 -0.001 0.000 1.066 30 M CA 2.202 57.499 55.300 -0.004 0.000 1.107 30 M CB -1.692 30.905 32.600 -0.004 0.000 1.356 30 M HN 0.348 nan 8.290 nan 0.000 0.406 31 V N -0.085 119.828 119.914 -0.001 0.000 2.358 31 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 31 V C 2.414 178.508 176.094 0.000 0.000 1.047 31 V CA 2.650 64.950 62.300 0.001 0.000 1.035 31 V CB -0.867 30.956 31.823 0.000 0.000 0.658 31 V HN 0.416 nan 8.190 nan 0.000 0.452 32 K N -0.584 119.816 120.400 -0.001 0.000 2.062 32 K HA -0.060 4.260 4.320 -0.001 0.000 0.205 32 K C 1.926 178.526 176.600 -0.000 0.000 1.051 32 K CA 1.628 57.915 56.287 -0.001 0.000 0.941 32 K CB 0.052 32.550 32.500 -0.002 0.000 0.719 32 K HN 0.413 nan 8.250 nan 0.000 0.440 33 V N 0.902 120.816 119.914 -0.000 0.000 2.446 33 V HA -0.080 4.039 4.120 -0.001 0.000 0.244 33 V C 1.852 177.947 176.094 0.002 0.000 1.039 33 V CA 1.185 63.486 62.300 0.000 0.000 1.045 33 V CB -0.048 31.775 31.823 -0.000 0.000 0.681 33 V HN 0.287 nan 8.190 nan 0.000 0.459 34 L N -0.371 120.854 121.223 0.002 0.000 2.858 34 L HA 0.355 4.694 4.340 -0.001 0.000 0.251 34 L C 0.422 177.295 176.870 0.005 0.000 1.149 34 L CA -0.031 54.811 54.840 0.004 0.000 0.955 34 L CB 0.068 42.131 42.059 0.006 0.000 1.289 34 L HN 0.339 nan 8.230 nan 0.000 0.542 35 N N 0.727 119.430 118.700 0.004 0.000 2.735 35 N HA -0.152 4.588 4.740 -0.001 0.000 0.248 35 N C -0.085 175.428 175.510 0.005 0.000 1.083 35 N CA 0.857 53.909 53.050 0.004 0.000 0.703 35 N CB -0.812 37.677 38.487 0.004 0.000 1.005 35 N HN 0.374 nan 8.380 nan 0.000 0.550 36 K N 1.010 121.413 120.400 0.006 0.000 2.156 36 K HA 0.084 4.404 4.320 -0.001 0.000 0.242 36 K C 0.741 177.346 176.600 0.008 0.000 1.033 36 K CA -0.353 55.939 56.287 0.008 0.000 0.878 36 K CB 0.409 32.915 32.500 0.010 0.000 1.057 36 K HN 0.130 nan 8.250 nan 0.000 0.505 37 N N 1.630 120.337 118.700 0.011 0.000 2.521 37 N HA -0.003 4.736 4.740 -0.001 0.000 0.236 37 N C 0.854 176.370 175.510 0.011 0.000 1.067 37 N CA -0.074 52.982 53.050 0.010 0.000 0.939 37 N CB 0.457 38.951 38.487 0.011 0.000 1.201 37 N HN 0.374 nan 8.380 nan 0.000 0.511 38 K N 2.079 122.484 120.400 0.008 0.000 2.127 38 K HA -0.247 4.072 4.320 -0.001 0.000 0.208 38 K C 1.521 178.127 176.600 0.010 0.000 1.047 38 K CA 1.581 57.872 56.287 0.007 0.000 0.927 38 K CB -0.381 32.121 32.500 0.004 0.000 0.716 38 K HN 0.411 nan 8.250 nan 0.000 0.450 39 A N 2.068 124.894 122.820 0.010 0.000 1.986 39 A HA -0.172 4.147 4.320 -0.001 0.000 0.220 39 A C 2.199 179.794 177.584 0.017 0.000 1.171 39 A CA 2.101 54.145 52.037 0.012 0.000 0.640 39 A CB -0.573 18.434 19.000 0.011 0.000 0.811 39 A HN 0.572 nan 8.150 nan 0.000 0.451 40 S N -1.117 114.595 115.700 0.020 0.000 2.577 40 S HA 0.356 4.825 4.470 -0.001 0.000 0.219 40 S C 0.324 174.947 174.600 0.039 0.000 0.962 40 S CA -0.486 57.731 58.200 0.029 0.000 0.921 40 S CB -0.479 62.738 63.200 0.027 0.000 0.789 40 S HN 0.366 nan 8.310 nan 0.000 0.497 41 I N 2.603 123.191 120.570 0.030 0.000 2.436 41 I HA 0.219 4.388 4.170 -0.001 0.000 0.289 41 I C -0.455 175.683 176.117 0.035 0.000 1.083 41 I CA -0.461 60.856 61.300 0.029 0.000 1.372 41 I CB 1.043 39.047 38.000 0.008 0.000 1.408 41 I HN 0.028 nan 8.210 nan 0.000 0.516 42 V N 7.846 127.799 119.914 0.066 0.000 2.472 42 V HA 0.439 4.558 4.120 -0.001 0.000 0.290 42 V C 0.048 176.124 176.094 -0.030 0.000 1.037 42 V CA -0.539 61.813 62.300 0.086 0.000 0.908 42 V CB 2.093 34.061 31.823 0.241 0.000 0.985 42 V HN 0.407 nan 8.190 nan 0.000 0.454 43 V N 6.055 125.938 119.914 -0.051 0.000 2.709 43 V HA 0.578 4.697 4.120 -0.001 0.000 0.308 43 V C -0.556 175.484 176.094 -0.091 0.000 1.062 43 V CA -0.448 61.763 62.300 -0.148 0.000 0.901 43 V CB 2.103 33.867 31.823 -0.098 0.000 1.003 43 V HN 0.685 nan 8.190 nan 0.000 0.425 44 I N 5.198 125.679 120.570 -0.148 0.000 2.478 44 I HA 0.494 4.663 4.170 -0.001 0.000 0.287 44 I C -0.919 175.172 176.117 -0.043 0.000 1.042 44 I CA -0.357 60.924 61.300 -0.033 0.000 1.067 44 I CB 2.123 40.172 38.000 0.082 0.000 1.233 44 I HN 0.438 nan 8.210 nan 0.000 0.431 45 I N 5.326 125.889 120.570 -0.013 0.000 2.321 45 I HA 0.280 4.449 4.170 -0.001 0.000 0.291 45 I C -0.750 175.378 176.117 0.018 0.000 0.998 45 I CA -0.486 60.811 61.300 -0.005 0.000 1.227 45 I CB 1.068 39.064 38.000 -0.007 0.000 1.368 45 I HN 0.402 nan 8.210 nan 0.000 0.466 46 D N 6.795 127.213 120.400 0.030 0.000 2.256 46 D HA 0.277 4.917 4.640 -0.001 0.000 0.240 46 D C -0.390 175.941 176.300 0.050 0.000 1.062 46 D CA -0.339 53.688 54.000 0.044 0.000 0.832 46 D CB 1.647 42.480 40.800 0.055 0.000 1.135 46 D HN 0.472 nan 8.370 nan 0.000 0.484 47 E N 1.030 121.256 120.200 0.044 0.000 2.115 47 E HA 0.339 4.688 4.350 -0.001 0.000 0.282 47 E C -0.529 176.107 176.600 0.059 0.000 0.987 47 E CA -0.672 55.754 56.400 0.044 0.000 0.797 47 E CB 1.779 31.495 29.700 0.027 0.000 1.086 47 E HN 0.109 nan 8.360 nan 0.000 0.397 48 V N 3.485 123.453 119.914 0.091 0.000 2.439 48 V HA 0.052 4.172 4.120 -0.001 0.000 0.282 48 V C 0.452 176.605 176.094 0.097 0.000 1.039 48 V CA -0.819 61.553 62.300 0.119 0.000 0.913 48 V CB 1.423 33.388 31.823 0.235 0.000 0.983 48 V HN 0.721 nan 8.190 nan 0.000 0.460 49 D N 3.288 123.731 120.400 0.072 0.000 2.472 49 D HA -0.054 4.586 4.640 -0.001 0.000 0.237 49 D C 1.487 177.833 176.300 0.076 0.000 1.141 49 D CA 0.670 54.699 54.000 0.049 0.000 0.875 49 D CB 1.409 42.223 40.800 0.023 0.000 1.192 49 D HN 0.738 nan 8.370 nan 0.000 0.450 50 S N 3.314 119.050 115.700 0.061 0.000 2.440 50 S HA -0.208 4.261 4.470 -0.001 0.000 0.240 50 S C 1.168 175.850 174.600 0.138 0.000 1.014 50 S CA 0.880 59.141 58.200 0.101 0.000 0.980 50 S CB -0.070 63.211 63.200 0.135 0.000 0.775 50 S HN 0.542 nan 8.310 nan 0.000 0.499 51 N N 1.660 120.402 118.700 0.071 0.000 2.412 51 N HA 0.120 4.860 4.740 -0.001 0.000 0.184 51 N C 0.128 175.683 175.510 0.075 0.000 1.101 51 N CA 0.464 53.551 53.050 0.061 0.000 0.881 51 N CB -0.122 38.346 38.487 -0.032 0.000 0.969 51 N HN 0.513 nan 8.380 nan 0.000 0.459 52 N N -0.647 118.110 118.700 0.094 0.000 2.187 52 N HA 0.054 4.793 4.740 -0.001 0.000 0.212 52 N C -1.034 174.541 175.510 0.108 0.000 1.152 52 N CA -0.081 53.015 53.050 0.078 0.000 0.872 52 N CB 0.397 38.918 38.487 0.057 0.000 1.025 52 N HN 0.213 nan 8.380 nan 0.000 0.514 53 Y N 0.150 120.466 120.300 0.027 0.000 2.331 53 Y HA 0.638 5.187 4.550 -0.001 0.000 0.334 53 Y C 0.018 175.935 175.900 0.028 0.000 0.960 53 Y CA -1.059 57.056 58.100 0.026 0.000 1.130 53 Y CB 1.264 39.741 38.460 0.028 0.000 1.164 53 Y HN -0.049 nan 8.280 nan 0.000 0.458 54 G N 5.295 114.139 108.800 0.072 0.000 2.452 54 G HA2 0.581 4.541 3.960 -0.001 0.000 0.324 54 G HA3 0.581 4.541 3.960 -0.001 0.000 0.324 54 G C -2.464 172.502 174.900 0.110 0.000 1.214 54 G CA -0.672 44.488 45.100 0.101 0.000 0.947 54 G HN 0.560 nan 8.290 nan 0.000 0.478 55 L N 1.737 123.041 121.223 0.135 0.000 2.476 55 L HA 0.659 4.999 4.340 -0.001 0.000 0.269 55 L C 0.753 177.658 176.870 0.059 0.000 0.965 55 L CA 0.807 55.717 54.840 0.116 0.000 0.845 55 L CB 1.695 43.859 42.059 0.175 0.000 1.259 55 L HN 1.475 nan 8.230 nan 0.000 0.403 56 G N 2.961 111.781 108.800 0.034 0.000 2.155 56 G HA2 0.021 3.980 3.960 -0.001 0.000 0.257 56 G HA3 0.021 3.980 3.960 -0.001 0.000 0.257 56 G C 1.058 175.957 174.900 -0.001 0.000 0.983 56 G CA 0.647 45.757 45.100 0.016 0.000 0.676 56 G HN 2.193 nan 8.290 nan 0.000 0.528 57 G N -3.097 105.699 108.800 -0.005 0.000 2.159 57 G HA2 0.494 4.453 3.960 -0.001 0.000 0.227 57 G HA3 0.494 4.453 3.960 -0.001 0.000 0.227 57 G C 0.164 175.036 174.900 -0.046 0.000 0.986 57 G CA 1.431 46.517 45.100 -0.024 0.000 0.651 57 G HN 2.293 nan 8.290 nan 0.000 0.523 58 E N -0.223 119.957 120.200 -0.034 0.000 2.343 58 E HA 0.867 5.217 4.350 -0.001 0.000 0.270 58 E C 0.234 176.849 176.600 0.024 0.000 0.895 58 E CA 0.152 56.509 56.400 -0.071 0.000 0.767 58 E CB 1.125 30.750 29.700 -0.126 0.000 1.248 58 E HN 1.714 nan 8.360 nan 0.000 0.440 59 S N -0.174 115.558 115.700 0.054 0.000 2.603 59 S HA 0.281 4.750 4.470 -0.001 0.000 0.268 59 S C 1.164 175.867 174.600 0.171 0.000 1.317 59 S CA 0.046 58.331 58.200 0.141 0.000 1.012 59 S CB 1.227 64.529 63.200 0.170 0.000 0.926 59 S HN 0.837 nan 8.310 nan 0.000 0.539 60 V N 1.484 121.507 119.914 0.182 0.000 2.626 60 V HA -0.126 3.994 4.120 -0.001 0.000 0.252 60 V C 2.386 178.553 176.094 0.121 0.000 1.067 60 V CA 2.309 64.678 62.300 0.114 0.000 1.081 60 V CB -1.498 30.345 31.823 0.035 0.000 0.686 60 V HN 1.071 nan 8.190 nan 0.000 0.468 61 H N -0.257 118.859 119.070 0.077 0.000 2.299 61 H HA -0.183 4.372 4.556 -0.001 0.000 0.302 61 H C 2.427 177.800 175.328 0.076 0.000 1.078 61 H CA 2.188 58.272 56.048 0.060 0.000 1.323 61 H CB -0.295 29.504 29.762 0.061 0.000 1.381 61 H HN 0.459 nan 8.280 nan 0.000 0.498 62 H N -0.036 119.032 119.070 -0.002 0.000 2.422 62 H HA -0.109 4.446 4.556 -0.000 0.000 0.298 62 H C 2.182 177.469 175.328 -0.069 0.000 1.098 62 H CA 1.890 57.905 56.048 -0.055 0.000 1.315 62 H CB -0.388 29.391 29.762 0.027 0.000 1.382 62 H HN 0.405 nan 8.280 nan 0.000 0.523 63 L N 0.903 122.215 121.223 0.150 0.000 2.072 63 L HA -0.018 4.321 4.340 -0.001 0.000 0.205 63 L C 2.774 179.637 176.870 -0.012 0.000 1.079 63 L CA 1.759 56.653 54.840 0.090 0.000 0.752 63 L CB -1.241 40.864 42.059 0.077 0.000 0.906 63 L HN 0.255 nan 8.230 nan 0.000 0.436 64 R N -0.892 119.576 120.500 -0.053 0.000 2.235 64 R HA -0.089 4.251 4.340 -0.001 0.000 0.213 64 R C 2.243 178.465 176.300 -0.130 0.000 1.059 64 R CA 0.995 57.047 56.100 -0.080 0.000 0.997 64 R CB -0.163 30.096 30.300 -0.068 0.000 0.884 64 R HN 0.783 nan 8.270 nan 0.000 0.462 65 Q N 0.400 120.077 119.800 -0.205 0.000 2.437 65 Q HA -0.045 4.295 4.340 -0.001 0.000 0.210 65 Q C 0.149 176.060 176.000 -0.150 0.000 0.972 65 Q CA 0.915 56.582 55.803 -0.226 0.000 0.903 65 Q CB 0.244 28.779 28.738 -0.337 0.000 0.967 65 Q HN 0.267 nan 8.270 nan 0.000 0.486 66 K N 0.000 120.335 120.400 -0.109 0.000 2.780 66 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 66 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 66 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 66 K HN 0.000 nan 8.250 nan 0.000 0.543