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_D 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 0.000 177.396 177.300 0.160 0.000 1.155 1 P CA 0.000 63.155 63.100 0.092 0.000 0.800 1 P CB 0.000 31.729 31.700 0.049 0.000 0.726 2 F N 1.940 121.893 119.950 0.004 0.000 2.529 2 F HA 0.770 5.297 4.527 0.000 0.000 0.320 2 F C -1.697 174.106 175.800 0.005 0.000 1.118 2 F CA -0.791 57.212 58.000 0.004 0.000 0.915 2 F CB 1.135 40.137 39.000 0.003 0.000 1.161 2 F HN 0.135 nan 8.300 nan 0.000 0.445 3 I N 5.452 125.534 120.570 -0.812 0.000 2.499 3 I HA 0.319 4.489 4.170 0.000 0.000 0.288 3 I C -0.821 174.762 176.117 -0.891 0.000 1.048 3 I CA -0.530 60.372 61.300 -0.663 0.000 1.062 3 I CB 1.992 39.816 38.000 -0.293 0.000 1.238 3 I HN 0.642 nan 8.210 nan 0.000 0.426 4 N N 6.669 124.959 118.700 -0.683 0.000 2.392 4 N HA 0.663 5.403 4.740 0.000 0.000 0.283 4 N C -1.398 174.013 175.510 -0.165 0.000 1.003 4 N CA -0.476 52.343 53.050 -0.385 0.000 0.892 4 N CB 1.273 39.664 38.487 -0.160 0.000 1.193 4 N HN 0.491 nan 8.380 nan 0.000 0.487 5 I N 3.048 123.559 120.570 -0.098 0.000 2.418 5 I HA 0.286 4.456 4.170 0.000 0.000 0.287 5 I C -0.595 175.527 176.117 0.007 0.000 1.008 5 I CA -0.640 60.635 61.300 -0.040 0.000 1.104 5 I CB 1.711 39.686 38.000 -0.042 0.000 1.264 5 I HN 0.313 nan 8.210 nan 0.000 0.438 6 K N 7.665 128.092 120.400 0.046 0.000 2.358 6 K HA 0.724 5.044 4.320 0.000 0.000 0.260 6 K C -1.257 175.432 176.600 0.148 0.000 0.956 6 K CA -0.676 55.669 56.287 0.097 0.000 0.834 6 K CB 2.017 34.583 32.500 0.110 0.000 1.102 6 K HN 0.368 nan 8.250 nan 0.000 0.431 7 L N -1.137 120.149 121.223 0.105 0.000 2.403 7 L HA 0.681 5.022 4.340 0.000 0.000 0.253 7 L C -0.883 175.982 176.870 -0.008 0.000 1.045 7 L CA -1.175 53.684 54.840 0.031 0.000 0.845 7 L CB 1.027 43.080 42.059 -0.010 0.000 1.447 7 L HN 0.171 nan 8.230 nan 0.000 0.411 8 V N 0.842 120.680 119.914 -0.126 0.000 2.370 8 V HA 0.510 4.630 4.120 0.000 0.000 0.283 8 V C -2.060 173.991 176.094 -0.072 0.000 1.023 8 V CA -1.321 60.914 62.300 -0.108 0.000 0.857 8 V CB 0.911 32.602 31.823 -0.220 0.000 0.985 8 V HN 0.729 nan 8.190 nan 0.000 0.443 9 P HA 0.381 nan 4.420 nan 0.000 0.266 9 P C -0.227 177.052 177.300 -0.035 0.000 1.193 9 P CA 0.632 63.716 63.100 -0.026 0.000 0.770 9 P CB 0.385 32.079 31.700 -0.010 0.000 0.836 10 E N 1.286 121.466 120.200 -0.033 0.000 2.354 10 E HA 0.317 4.667 4.350 0.000 0.000 0.283 10 E C -0.233 176.350 176.600 -0.027 0.000 0.938 10 E CA -0.836 55.543 56.400 -0.035 0.000 0.777 10 E CB 0.117 29.788 29.700 -0.048 0.000 1.222 10 E HN 0.543 nan 8.360 nan 0.000 0.423 11 N N 0.535 119.220 118.700 -0.025 0.000 2.710 11 N HA -0.250 4.490 4.740 0.000 0.000 0.249 11 N C 1.230 176.730 175.510 -0.016 0.000 1.059 11 N CA 2.532 55.570 53.050 -0.020 0.000 0.720 11 N CB -1.284 37.190 38.487 -0.022 0.000 0.983 11 N HN 2.179 nan 8.380 nan 0.000 0.544 12 G N -2.417 106.375 108.800 -0.014 0.000 2.179 12 G HA2 -0.209 3.751 3.960 0.000 0.000 0.260 12 G HA3 -0.209 3.751 3.960 0.000 0.000 0.260 12 G C 0.404 175.297 174.900 -0.011 0.000 0.977 12 G CA 0.722 45.816 45.100 -0.010 0.000 0.641 12 G HN 0.919 nan 8.290 nan 0.000 0.533 13 G N 0.032 108.823 108.800 -0.014 0.000 2.441 13 G HA2 0.790 4.750 3.960 0.000 0.000 0.334 13 G HA3 0.790 4.750 3.960 0.000 0.000 0.334 13 G C -2.495 172.395 174.900 -0.016 0.000 1.161 13 G CA -0.948 44.144 45.100 -0.015 0.000 0.935 13 G HN 0.225 nan 8.290 nan 0.000 0.488 14 P HA 0.222 nan 4.420 nan 0.000 0.284 14 P C 0.341 177.636 177.300 -0.008 0.000 1.253 14 P CA -0.091 63.002 63.100 -0.011 0.000 0.800 14 P CB 1.348 33.041 31.700 -0.011 0.000 0.961 15 T N -0.480 114.069 114.554 -0.007 0.000 2.847 15 T HA 0.172 4.522 4.350 0.000 0.000 0.279 15 T C 1.384 176.081 174.700 -0.004 0.000 0.984 15 T CA -0.543 61.554 62.100 -0.005 0.000 0.988 15 T CB 0.046 68.911 68.868 -0.005 0.000 1.040 15 T HN 0.199 nan 8.240 nan 0.000 0.528 16 N N 0.901 119.599 118.700 -0.002 0.000 2.258 16 N HA -0.098 4.642 4.740 0.000 0.000 0.187 16 N C 2.256 177.765 175.510 -0.002 0.000 1.012 16 N CA 1.595 54.644 53.050 -0.001 0.000 0.870 16 N CB -0.714 37.773 38.487 0.000 0.000 0.977 16 N HN 0.932 nan 8.380 nan 0.000 0.434 17 E N 1.111 121.310 120.200 -0.003 0.000 2.072 17 E HA -0.091 4.259 4.350 0.000 0.000 0.190 17 E C 1.858 178.455 176.600 -0.005 0.000 0.982 17 E CA 0.982 57.380 56.400 -0.004 0.000 0.803 17 E CB -0.766 28.931 29.700 -0.004 0.000 0.755 17 E HN 0.538 nan 8.360 nan 0.000 0.453 18 Q N -0.353 119.443 119.800 -0.006 0.000 2.167 18 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 18 Q C 2.372 178.367 176.000 -0.009 0.000 0.970 18 Q CA 1.421 57.219 55.803 -0.008 0.000 0.855 18 Q CB -0.039 28.693 28.738 -0.010 0.000 0.911 18 Q HN 0.460 nan 8.270 nan 0.000 0.438 19 K N 0.557 120.952 120.400 -0.007 0.000 2.097 19 K HA -0.153 4.168 4.320 0.000 0.000 0.205 19 K C 2.062 178.658 176.600 -0.008 0.000 1.050 19 K CA 1.071 57.354 56.287 -0.007 0.000 0.938 19 K CB 0.025 32.522 32.500 -0.004 0.000 0.718 19 K HN 0.240 nan 8.250 nan 0.000 0.442 20 Q N 0.681 120.478 119.800 -0.006 0.000 2.119 20 Q HA -0.170 4.171 4.340 0.000 0.000 0.201 20 Q C 2.048 178.043 176.000 -0.007 0.000 0.972 20 Q CA 1.240 57.040 55.803 -0.005 0.000 0.847 20 Q CB 0.037 28.773 28.738 -0.003 0.000 0.903 20 Q HN 0.396 nan 8.270 nan 0.000 0.433 21 Q N 0.143 119.938 119.800 -0.008 0.000 2.167 21 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 21 Q C 2.077 178.070 176.000 -0.012 0.000 0.970 21 Q CA 0.785 56.583 55.803 -0.009 0.000 0.855 21 Q CB 0.079 28.811 28.738 -0.009 0.000 0.911 21 Q HN 0.392 nan 8.270 nan 0.000 0.438 22 L N 0.030 121.245 121.223 -0.014 0.000 2.072 22 L HA -0.130 4.210 4.340 0.000 0.000 0.205 22 L C 2.260 179.116 176.870 -0.023 0.000 1.079 22 L CA 0.874 55.703 54.840 -0.020 0.000 0.752 22 L CB -0.340 41.707 42.059 -0.021 0.000 0.906 22 L HN 0.241 nan 8.230 nan 0.000 0.436 23 I N 0.431 120.989 120.570 -0.020 0.000 2.286 23 I HA -0.257 3.913 4.170 0.000 0.000 0.248 23 I C 3.112 179.219 176.117 -0.016 0.000 1.115 23 I CA 1.570 62.858 61.300 -0.020 0.000 1.392 23 I CB -0.635 37.357 38.000 -0.013 0.000 1.065 23 I HN 0.346 nan 8.210 nan 0.000 0.418 24 E N 1.177 121.370 120.200 -0.012 0.000 2.046 24 E HA -0.095 4.255 4.350 0.000 0.000 0.190 24 E C 2.340 178.934 176.600 -0.011 0.000 0.982 24 E CA 1.205 57.599 56.400 -0.009 0.000 0.800 24 E CB -1.514 28.182 29.700 -0.007 0.000 0.756 24 E HN 0.576 nan 8.360 nan 0.000 0.449 25 G N 0.344 109.136 108.800 -0.013 0.000 2.446 25 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 25 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 25 G C 1.969 176.859 174.900 -0.017 0.000 1.168 25 G CA 1.468 46.560 45.100 -0.014 0.000 0.771 25 G HN 0.429 nan 8.290 nan 0.000 0.551 26 V N 1.102 121.002 119.914 -0.024 0.000 2.287 26 V HA -0.199 3.922 4.120 0.000 0.000 0.248 26 V C 3.153 179.232 176.094 -0.025 0.000 1.053 26 V CA 2.354 64.636 62.300 -0.031 0.000 1.027 26 V CB -0.596 31.198 31.823 -0.048 0.000 0.646 26 V HN 0.382 nan 8.190 nan 0.000 0.447 27 S N -0.304 115.384 115.700 -0.021 0.000 2.399 27 S HA -0.199 4.271 4.470 0.000 0.000 0.231 27 S C 1.682 176.277 174.600 -0.008 0.000 1.022 27 S CA 1.452 59.645 58.200 -0.013 0.000 0.983 27 S CB -0.372 62.824 63.200 -0.008 0.000 0.803 27 S HN 0.617 nan 8.310 nan 0.000 0.480 28 D N 1.015 121.410 120.400 -0.009 0.000 2.183 28 D HA 0.017 4.657 4.640 0.000 0.000 0.203 28 D C 1.816 178.112 176.300 -0.006 0.000 0.969 28 D CA 0.348 54.344 54.000 -0.006 0.000 0.842 28 D CB -0.291 40.505 40.800 -0.006 0.000 0.957 28 D HN 0.227 nan 8.370 nan 0.000 0.484 29 L N 0.432 121.649 121.223 -0.009 0.000 2.056 29 L HA -0.093 4.247 4.340 0.000 0.000 0.207 29 L C 1.972 178.838 176.870 -0.007 0.000 1.078 29 L CA 1.278 56.113 54.840 -0.009 0.000 0.749 29 L CB -0.307 41.745 42.059 -0.012 0.000 0.901 29 L HN -0.106 nan 8.230 nan 0.000 0.433 30 M N -1.447 118.149 119.600 -0.007 0.000 2.213 30 M HA -0.108 4.372 4.480 0.000 0.000 0.263 30 M C 2.227 178.527 176.300 0.000 0.000 1.062 30 M CA 1.238 56.536 55.300 -0.003 0.000 1.105 30 M CB -1.195 31.404 32.600 -0.003 0.000 1.385 30 M HN 0.142 nan 8.290 nan 0.000 0.417 31 V N -0.063 119.851 119.914 -0.000 0.000 2.488 31 V HA -0.187 3.933 4.120 0.000 0.000 0.246 31 V C 2.385 178.480 176.094 0.001 0.000 1.046 31 V CA 1.457 63.758 62.300 0.001 0.000 1.053 31 V CB -0.659 31.165 31.823 0.001 0.000 0.679 31 V HN 0.454 nan 8.190 nan 0.000 0.458 32 K N 0.066 120.466 120.400 -0.001 0.000 2.217 32 K HA -0.040 4.280 4.320 0.000 0.000 0.202 32 K C 1.734 178.334 176.600 -0.000 0.000 1.051 32 K CA 1.431 57.718 56.287 -0.001 0.000 0.952 32 K CB 0.156 32.654 32.500 -0.002 0.000 0.736 32 K HN 0.424 nan 8.250 nan 0.000 0.453 33 V N -0.027 119.887 119.914 -0.000 0.000 2.672 33 V HA 0.162 4.282 4.120 0.000 0.000 0.242 33 V C 1.949 178.044 176.094 0.002 0.000 1.059 33 V CA 1.777 64.077 62.300 0.001 0.000 1.081 33 V CB -0.214 31.609 31.823 -0.000 0.000 0.752 33 V HN 0.174 nan 8.190 nan 0.000 0.472 34 L N -1.812 119.413 121.223 0.003 0.000 2.966 34 L HA 0.428 4.769 4.340 0.000 0.000 0.262 34 L C 0.969 177.842 176.870 0.005 0.000 1.165 34 L CA 0.572 55.415 54.840 0.005 0.000 0.978 34 L CB -0.858 41.204 42.059 0.006 0.000 1.337 34 L HN 0.601 nan 8.230 nan 0.000 0.563 35 N N 1.084 119.787 118.700 0.004 0.000 2.705 35 N HA -0.156 4.585 4.740 0.000 0.000 0.255 35 N C -0.022 175.492 175.510 0.006 0.000 1.008 35 N CA 0.963 54.016 53.050 0.005 0.000 0.742 35 N CB -0.475 38.014 38.487 0.004 0.000 0.906 35 N HN 0.788 nan 8.380 nan 0.000 0.541 36 K N 0.663 121.068 120.400 0.008 0.000 2.107 36 K HA 0.127 4.448 4.320 0.000 0.000 0.251 36 K C 0.778 177.384 176.600 0.010 0.000 1.012 36 K CA -0.631 55.663 56.287 0.010 0.000 0.920 36 K CB 0.685 33.193 32.500 0.013 0.000 1.033 36 K HN 0.125 nan 8.250 nan 0.000 0.478 37 N N 2.544 121.252 118.700 0.013 0.000 2.416 37 N HA -0.072 4.668 4.740 0.000 0.000 0.271 37 N C 0.740 176.258 175.510 0.013 0.000 1.245 37 N CA 0.492 53.549 53.050 0.012 0.000 0.940 37 N CB 0.584 39.079 38.487 0.013 0.000 1.175 37 N HN 0.495 nan 8.380 nan 0.000 0.483 38 K N 3.382 123.788 120.400 0.010 0.000 2.103 38 K HA -0.165 4.156 4.320 0.000 0.000 0.207 38 K C 1.515 178.122 176.600 0.013 0.000 1.048 38 K CA 1.472 57.765 56.287 0.010 0.000 0.930 38 K CB 0.003 32.507 32.500 0.007 0.000 0.716 38 K HN 0.622 nan 8.250 nan 0.000 0.444 39 A N 0.590 123.417 122.820 0.013 0.000 2.067 39 A HA -0.107 4.213 4.320 0.000 0.000 0.219 39 A C 1.876 179.472 177.584 0.020 0.000 1.158 39 A CA 1.830 53.876 52.037 0.014 0.000 0.661 39 A CB -0.384 18.623 19.000 0.012 0.000 0.801 39 A HN 0.489 nan 8.150 nan 0.000 0.452 40 S N -0.699 115.015 115.700 0.023 0.000 2.575 40 S HA 0.288 4.758 4.470 0.000 0.000 0.215 40 S C 0.416 175.042 174.600 0.043 0.000 0.966 40 S CA -0.425 57.793 58.200 0.031 0.000 0.911 40 S CB -0.551 62.666 63.200 0.028 0.000 0.780 40 S HN 0.384 nan 8.310 nan 0.000 0.514 41 I N 2.669 123.261 120.570 0.037 0.000 2.436 41 I HA 0.210 4.380 4.170 0.000 0.000 0.289 41 I C -0.523 175.626 176.117 0.053 0.000 1.083 41 I CA -0.457 60.868 61.300 0.041 0.000 1.372 41 I CB 0.932 38.943 38.000 0.018 0.000 1.408 41 I HN 0.021 nan 8.210 nan 0.000 0.516 42 V N 7.852 127.823 119.914 0.095 0.000 2.435 42 V HA 0.422 4.543 4.120 0.000 0.000 0.290 42 V C 0.029 176.153 176.094 0.051 0.000 1.030 42 V CA -0.553 61.828 62.300 0.134 0.000 0.881 42 V CB 2.053 34.044 31.823 0.280 0.000 0.983 42 V HN 0.419 nan 8.190 nan 0.000 0.445 43 V N 6.337 126.256 119.914 0.009 0.000 2.638 43 V HA 0.569 4.689 4.120 0.000 0.000 0.306 43 V C -0.492 175.577 176.094 -0.042 0.000 1.052 43 V CA -0.430 61.813 62.300 -0.096 0.000 0.885 43 V CB 2.029 33.809 31.823 -0.072 0.000 0.999 43 V HN 0.684 nan 8.190 nan 0.000 0.424 44 I N 5.348 125.859 120.570 -0.098 0.000 2.466 44 I HA 0.516 4.686 4.170 0.000 0.000 0.289 44 I C -0.893 175.207 176.117 -0.028 0.000 1.026 44 I CA -0.442 60.859 61.300 0.002 0.000 1.078 44 I CB 2.213 40.290 38.000 0.127 0.000 1.249 44 I HN 0.450 nan 8.210 nan 0.000 0.429 45 I N 5.465 126.034 120.570 -0.002 0.000 2.330 45 I HA 0.274 4.444 4.170 0.000 0.000 0.289 45 I C -0.823 175.306 176.117 0.020 0.000 1.001 45 I CA -0.477 60.823 61.300 -0.001 0.000 1.193 45 I CB 1.132 39.130 38.000 -0.004 0.000 1.345 45 I HN 0.412 nan 8.210 nan 0.000 0.461 46 D N 7.093 127.510 120.400 0.029 0.000 2.256 46 D HA 0.280 4.920 4.640 0.000 0.000 0.240 46 D C -0.452 175.877 176.300 0.047 0.000 1.062 46 D CA -0.392 53.633 54.000 0.042 0.000 0.832 46 D CB 1.700 42.532 40.800 0.053 0.000 1.135 46 D HN 0.483 nan 8.370 nan 0.000 0.484 47 E N 0.938 121.162 120.200 0.041 0.000 2.146 47 E HA 0.383 4.734 4.350 0.000 0.000 0.282 47 E C -0.508 176.126 176.600 0.056 0.000 0.989 47 E CA -0.741 55.684 56.400 0.040 0.000 0.799 47 E CB 2.050 31.764 29.700 0.023 0.000 1.088 47 E HN 0.094 nan 8.360 nan 0.000 0.397 48 V N 3.283 123.247 119.914 0.083 0.000 2.427 48 V HA 0.061 4.181 4.120 0.000 0.000 0.286 48 V C 0.358 176.504 176.094 0.087 0.000 1.034 48 V CA -0.841 61.526 62.300 0.112 0.000 0.893 48 V CB 1.595 33.556 31.823 0.230 0.000 0.982 48 V HN 0.734 nan 8.190 nan 0.000 0.452 49 D N 3.041 123.481 120.400 0.068 0.000 2.472 49 D HA -0.050 4.590 4.640 0.000 0.000 0.237 49 D C 1.428 177.768 176.300 0.066 0.000 1.141 49 D CA 0.688 54.717 54.000 0.047 0.000 0.875 49 D CB 1.478 42.295 40.800 0.028 0.000 1.192 49 D HN 0.708 nan 8.370 nan 0.000 0.450 50 S N 2.867 118.597 115.700 0.050 0.000 2.442 50 S HA -0.201 4.269 4.470 0.000 0.000 0.236 50 S C 1.179 175.830 174.600 0.086 0.000 1.007 50 S CA 1.052 59.290 58.200 0.064 0.000 0.965 50 S CB -0.297 62.948 63.200 0.075 0.000 0.773 50 S HN 0.579 nan 8.310 nan 0.000 0.504 51 N N 1.589 120.308 118.700 0.032 0.000 2.412 51 N HA 0.179 4.919 4.740 0.000 0.000 0.184 51 N C 0.522 176.056 175.510 0.040 0.000 1.101 51 N CA 0.452 53.497 53.050 -0.009 0.000 0.881 51 N CB -0.034 38.389 38.487 -0.106 0.000 0.969 51 N HN 0.423 nan 8.380 nan 0.000 0.459 52 N N -0.760 117.985 118.700 0.076 0.000 2.203 52 N HA 0.078 4.818 4.740 0.000 0.000 0.207 52 N C -1.241 174.344 175.510 0.124 0.000 1.130 52 N CA -0.084 53.012 53.050 0.077 0.000 0.861 52 N CB 0.425 38.948 38.487 0.059 0.000 1.005 52 N HN 0.260 nan 8.380 nan 0.000 0.507 53 Y N 0.108 120.421 120.300 0.020 0.000 2.331 53 Y HA 0.628 5.178 4.550 0.000 0.000 0.334 53 Y C 0.070 175.990 175.900 0.033 0.000 0.960 53 Y CA -1.094 57.020 58.100 0.023 0.000 1.130 53 Y CB 1.185 39.657 38.460 0.020 0.000 1.164 53 Y HN -0.060 nan 8.280 nan 0.000 0.458 54 G N 4.876 113.783 108.800 0.179 0.000 2.432 54 G HA2 0.601 4.561 3.960 0.000 0.000 0.331 54 G HA3 0.601 4.561 3.960 0.000 0.000 0.331 54 G C -2.388 172.627 174.900 0.192 0.000 1.170 54 G CA -0.728 44.477 45.100 0.175 0.000 0.943 54 G HN 0.578 nan 8.290 nan 0.000 0.483 55 L N 1.077 122.404 121.223 0.175 0.000 2.580 55 L HA 0.614 4.954 4.340 0.000 0.000 0.266 55 L C 0.646 177.570 176.870 0.090 0.000 0.955 55 L CA 0.873 55.800 54.840 0.146 0.000 0.886 55 L CB 1.602 43.772 42.059 0.185 0.000 1.263 55 L HN 1.532 nan 8.230 nan 0.000 0.406 56 G N 2.908 111.745 108.800 0.062 0.000 2.153 56 G HA2 0.047 4.007 3.960 0.000 0.000 0.252 56 G HA3 0.047 4.007 3.960 0.000 0.000 0.252 56 G C 1.101 176.024 174.900 0.039 0.000 0.994 56 G CA 0.718 45.845 45.100 0.044 0.000 0.698 56 G HN 2.212 nan 8.290 nan 0.000 0.521 57 G N -2.997 105.829 108.800 0.044 0.000 2.175 57 G HA2 0.444 4.405 3.960 0.000 0.000 0.244 57 G HA3 0.444 4.405 3.960 0.000 0.000 0.244 57 G C 0.248 175.178 174.900 0.050 0.000 0.982 57 G CA 1.511 46.633 45.100 0.037 0.000 0.641 57 G HN 2.270 nan 8.290 nan 0.000 0.527 58 E N -0.003 120.240 120.200 0.073 0.000 2.277 58 E HA 0.851 5.201 4.350 0.000 0.000 0.266 58 E C 0.308 176.999 176.600 0.151 0.000 0.901 58 E CA 0.186 56.647 56.400 0.101 0.000 0.782 58 E CB 1.194 30.945 29.700 0.084 0.000 1.228 58 E HN 1.710 nan 8.360 nan 0.000 0.424 59 S N -0.108 115.723 115.700 0.217 0.000 2.603 59 S HA 0.259 4.729 4.470 0.000 0.000 0.268 59 S C 1.149 175.856 174.600 0.179 0.000 1.317 59 S CA 0.015 58.341 58.200 0.209 0.000 1.012 59 S CB 1.237 64.563 63.200 0.210 0.000 0.926 59 S HN 0.773 nan 8.310 nan 0.000 0.539 60 V N 1.870 121.868 119.914 0.139 0.000 2.626 60 V HA -0.152 3.968 4.120 0.000 0.000 0.252 60 V C 2.516 178.627 176.094 0.027 0.000 1.067 60 V CA 1.984 64.315 62.300 0.052 0.000 1.081 60 V CB -1.455 30.341 31.823 -0.044 0.000 0.686 60 V HN 1.066 nan 8.190 nan 0.000 0.468 61 H N -0.434 118.591 119.070 -0.076 0.000 2.422 61 H HA -0.186 4.370 4.556 0.000 0.000 0.298 61 H C 2.271 177.480 175.328 -0.199 0.000 1.098 61 H CA 1.951 57.898 56.048 -0.168 0.000 1.315 61 H CB 0.113 29.719 29.762 -0.260 0.000 1.382 61 H HN 0.523 nan 8.280 nan 0.000 0.523 62 H N 0.240 119.347 119.070 0.061 0.000 2.355 62 H HA 0.002 4.558 4.556 0.000 0.000 0.303 62 H C 2.808 178.117 175.328 -0.032 0.000 1.061 62 H CA 0.698 56.753 56.048 0.010 0.000 1.368 62 H CB -0.049 29.757 29.762 0.073 0.000 1.412 62 H HN 0.297 nan 8.280 nan 0.000 0.523 63 L N 0.545 121.835 121.223 0.112 0.000 2.129 63 L HA -0.185 4.156 4.340 0.000 0.000 0.212 63 L C 2.432 179.299 176.870 -0.004 0.000 1.087 63 L CA 1.132 56.001 54.840 0.048 0.000 0.757 63 L CB -0.314 41.770 42.059 0.041 0.000 0.896 63 L HN 0.131 nan 8.230 nan 0.000 0.434 64 R N -0.348 120.124 120.500 -0.046 0.000 2.316 64 R HA -0.101 4.240 4.340 0.000 0.000 0.202 64 R C 1.971 178.224 176.300 -0.078 0.000 1.029 64 R CA 0.550 56.606 56.100 -0.074 0.000 1.018 64 R CB -0.026 30.209 30.300 -0.110 0.000 0.888 64 R HN 0.553 nan 8.270 nan 0.000 0.471 65 Q N 0.120 119.879 119.800 -0.068 0.000 2.398 65 Q HA 0.051 4.391 4.340 0.000 0.000 0.204 65 Q C 0.984 176.972 176.000 -0.020 0.000 0.932 65 Q CA 0.575 56.347 55.803 -0.052 0.000 0.916 65 Q CB 0.256 28.973 28.738 -0.035 0.000 1.024 65 Q HN 0.192 nan 8.270 nan 0.000 0.504 66 K N 0.000 120.394 120.400 -0.010 0.000 2.780 66 K HA 0.000 4.320 4.320 0.000 0.000 0.191 66 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 66 K CB 0.000 32.502 32.500 0.003 0.000 1.064 66 K HN 0.000 nan 8.250 nan 0.000 0.543