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 2gf1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPETLcGAEL VDALQFVcGD RGFYFNKPTG YGSSSRRAPQ TGIVDEccFR DATA SEQUENCE ScDLRRLEMY cAPLKPAKSA 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.973 3.960 0.022 0.000 0.000 1 G C 0.000 174.932 174.900 0.054 0.000 0.000 1 G CA 0.000 45.132 45.100 0.053 0.000 0.000 2 P HA -0.017 nan 4.420 nan 0.000 0.271 2 P C -1.473 175.852 177.300 0.041 0.000 1.380 2 P CA -0.126 63.000 63.100 0.043 0.000 0.992 2 P CB -0.645 31.077 31.700 0.037 0.000 1.230 3 E N 2.396 122.623 120.200 0.045 0.000 2.551 3 E HA 0.173 nan 4.350 nan 0.000 0.321 3 E C -1.854 174.767 176.600 0.035 0.000 0.975 3 E CA -0.563 55.864 56.400 0.045 0.000 0.784 3 E CB 0.739 30.476 29.700 0.062 0.000 1.493 3 E HN 0.575 8.965 8.360 0.050 0.000 0.385 4 T N 0.373 114.933 114.554 0.011 0.000 2.738 4 T HA 0.596 nan 4.350 nan 0.000 0.298 4 T C -0.605 174.069 174.700 -0.045 0.000 0.962 4 T CA -1.511 60.569 62.100 -0.033 0.000 0.972 4 T CB -0.147 68.693 68.868 -0.047 0.000 0.928 4 T HN 0.129 8.377 8.240 0.014 0.000 0.474 5 L N 6.447 127.632 121.223 -0.064 0.000 2.376 5 L HA 0.364 nan 4.340 nan 0.000 0.275 5 L C -0.808 175.998 176.870 -0.107 0.000 0.987 5 L CA -0.833 53.969 54.840 -0.062 0.000 0.828 5 L CB 2.881 44.918 42.059 -0.035 0.000 1.249 5 L HN 0.595 8.676 8.230 -0.072 0.106 0.409 6 c N 3.675 122.210 118.600 -0.107 0.000 2.456 6 c HA 0.379 nan 4.570 nan 0.000 0.325 6 c C 0.379 174.431 174.090 -0.064 0.000 1.217 6 c CA -0.793 55.459 56.329 -0.127 0.000 1.687 6 c CB 1.821 44.230 42.510 -0.167 0.000 2.270 6 c HN 0.585 9.104 8.230 -0.082 -0.338 0.499 7 G N 3.156 111.929 108.800 -0.044 0.000 2.602 7 G HA2 -0.490 nan 3.960 nan 0.000 0.310 7 G HA3 -0.490 nan 3.960 nan 0.000 0.310 7 G C 0.180 175.084 174.900 0.006 0.000 1.183 7 G CA 1.670 46.766 45.100 -0.007 0.000 0.979 7 G HN 0.244 8.501 8.290 -0.056 0.000 0.545 8 A N 3.215 126.040 122.820 0.007 0.000 1.927 8 A HA -0.311 nan 4.320 nan 0.000 0.220 8 A C 2.236 179.823 177.584 0.005 0.000 1.185 8 A CA 2.998 55.042 52.037 0.012 0.000 0.639 8 A CB -0.469 18.538 19.000 0.012 0.000 0.820 8 A HN 0.283 8.437 8.150 0.007 0.000 0.451 9 E N -2.388 117.808 120.200 -0.007 0.000 2.153 9 E HA -0.333 nan 4.350 nan 0.000 0.194 9 E C 2.239 178.808 176.600 -0.051 0.000 0.988 9 E CA 2.656 59.047 56.400 -0.015 0.000 0.811 9 E CB -0.262 29.429 29.700 -0.015 0.000 0.746 9 E HN -0.352 8.002 8.360 -0.010 0.000 0.466 10 L N -1.513 119.680 121.223 -0.050 0.000 2.109 10 L HA -0.110 nan 4.340 nan 0.000 0.207 10 L C 1.390 178.218 176.870 -0.071 0.000 1.086 10 L CA 3.444 58.243 54.840 -0.068 0.000 0.760 10 L CB -0.525 41.510 42.059 -0.041 0.000 0.910 10 L HN -0.382 7.663 8.230 -0.030 0.167 0.437 11 V N 1.494 121.402 119.914 -0.010 0.000 2.295 11 V HA -0.530 nan 4.120 nan 0.000 0.246 11 V C 2.124 178.210 176.094 -0.014 0.000 1.049 11 V CA 4.859 67.177 62.300 0.030 0.000 1.024 11 V CB -1.489 30.376 31.823 0.070 0.000 0.648 11 V HN -0.109 8.087 8.190 0.011 0.000 0.447 12 D N -0.706 119.672 120.400 -0.036 0.000 2.133 12 D HA -0.389 nan 4.640 nan 0.000 0.195 12 D C 2.110 178.238 176.300 -0.287 0.000 0.997 12 D CA 3.682 57.656 54.000 -0.044 0.000 0.840 12 D CB -0.729 40.085 40.800 0.023 0.000 0.947 12 D HN -0.003 8.358 8.370 -0.016 0.000 0.452 13 A N -0.150 122.353 122.820 -0.529 0.000 1.851 13 A HA -0.308 nan 4.320 nan 0.000 0.216 13 A C 2.146 179.147 177.584 -0.972 0.000 1.195 13 A CA 3.015 54.322 52.037 -1.216 0.000 0.622 13 A CB -0.596 18.033 19.000 -0.619 0.000 0.831 13 A HN 0.072 7.931 8.150 -0.310 0.106 0.444 14 L N -2.297 118.664 121.223 -0.436 0.000 2.010 14 L HA -0.601 nan 4.340 nan 0.000 0.219 14 L C 2.449 179.217 176.870 -0.169 0.000 1.077 14 L CA 3.059 57.747 54.840 -0.253 0.000 0.773 14 L CB -0.556 41.485 42.059 -0.030 0.000 0.892 14 L HN -0.211 7.822 8.230 -0.328 0.000 0.436 15 Q N -1.096 118.735 119.800 0.050 0.000 2.045 15 Q HA -0.352 nan 4.340 nan 0.000 0.206 15 Q C 2.780 178.850 176.000 0.117 0.000 0.991 15 Q CA 3.306 59.219 55.803 0.184 0.000 0.851 15 Q CB -0.329 28.517 28.738 0.181 0.000 0.911 15 Q HN 0.136 8.441 8.270 0.058 0.000 0.418 16 F N -4.917 115.035 119.950 0.002 0.000 2.546 16 F HA 0.019 nan 4.527 nan 0.000 0.298 16 F C 0.143 175.901 175.800 -0.070 0.000 1.120 16 F CA 0.967 58.952 58.000 -0.026 0.000 1.456 16 F CB -0.853 38.138 39.000 -0.016 0.000 1.088 16 F HN -0.334 7.960 8.300 -0.009 0.000 0.572 17 V N -1.974 118.038 119.914 0.164 0.000 2.695 17 V HA 0.061 nan 4.120 nan 0.000 0.230 17 V C 1.252 177.251 176.094 -0.159 0.000 1.110 17 V CA 2.459 64.758 62.300 -0.003 0.000 1.159 17 V CB 0.785 32.558 31.823 -0.082 0.000 0.875 17 V HN -0.750 7.420 8.190 -0.016 0.011 0.502 18 c N -1.988 116.372 118.600 -0.400 0.000 2.613 18 c HA 0.345 nan 4.570 nan 0.000 0.273 18 c C 2.211 175.885 174.090 -0.693 0.000 1.304 18 c CA -0.311 55.627 56.329 -0.652 0.000 1.702 18 c CB -2.188 39.755 42.510 -0.945 0.000 1.792 18 c HN 0.340 8.291 8.230 -0.466 0.000 0.588 19 G N 2.399 111.042 108.800 -0.262 0.000 2.475 19 G HA2 -0.397 nan 3.960 nan 0.000 0.220 19 G HA3 -0.397 nan 3.960 nan 0.000 0.220 19 G C 0.052 175.016 174.900 0.108 0.000 1.125 19 G CA 2.432 47.623 45.100 0.152 0.000 0.755 19 G HN 0.343 8.350 8.290 -0.222 0.150 0.565 20 D N -0.328 120.080 120.400 0.014 0.000 2.394 20 D HA 0.026 nan 4.640 nan 0.000 0.226 20 D C 1.533 177.822 176.300 -0.019 0.000 0.990 20 D CA 0.463 54.471 54.000 0.014 0.000 0.902 20 D CB 0.038 40.843 40.800 0.009 0.000 1.038 20 D HN -0.582 7.777 8.370 -0.019 0.000 0.499 21 R N -0.054 120.397 120.500 -0.083 0.000 2.316 21 R HA -0.063 nan 4.340 nan 0.000 0.202 21 R C 0.245 176.492 176.300 -0.089 0.000 1.029 21 R CA 0.346 56.390 56.100 -0.093 0.000 1.018 21 R CB 0.413 30.637 30.300 -0.127 0.000 0.888 21 R HN -0.698 7.502 8.270 -0.117 0.000 0.471 22 G N -2.749 106.002 108.800 -0.083 0.000 2.712 22 G HA2 -0.254 nan 3.960 nan 0.000 0.686 22 G HA3 -0.254 nan 3.960 nan 0.000 0.686 22 G C -2.843 172.057 174.900 0.000 0.000 1.181 22 G CA -0.631 44.491 45.100 0.037 0.000 0.762 22 G HN -0.389 7.687 8.290 -0.128 0.137 0.641 23 F N -0.165 119.851 119.950 0.109 0.000 2.470 23 F HA 0.560 nan 4.527 nan 0.000 0.329 23 F C -0.555 175.440 175.800 0.324 0.000 1.072 23 F CA -0.938 57.175 58.000 0.187 0.000 0.989 23 F CB 2.882 42.029 39.000 0.244 0.000 1.193 23 F HN -0.197 8.386 8.300 0.471 0.000 0.481 24 Y N 2.673 123.252 120.300 0.465 0.000 2.237 24 Y HA 0.025 nan 4.550 nan 0.000 0.316 24 Y C -2.000 174.245 175.900 0.577 0.000 1.236 24 Y CA 0.245 58.634 58.100 0.481 0.000 1.257 24 Y CB 2.102 40.750 38.460 0.313 0.000 1.272 24 Y HN 0.108 8.762 8.280 0.623 0.000 0.394 25 F N 8.138 128.348 119.950 0.433 0.000 2.619 25 F HA 0.025 nan 4.527 nan 0.000 0.350 25 F C -1.067 174.822 175.800 0.148 0.000 1.259 25 F CA -1.964 56.221 58.000 0.309 0.000 1.204 25 F CB -1.480 37.669 39.000 0.248 0.000 1.556 25 F HN -0.192 8.658 8.300 0.916 0.000 0.650 26 N N 4.019 122.979 118.700 0.435 0.000 2.400 26 N HA -0.081 nan 4.740 nan 0.000 0.267 26 N C -0.025 175.594 175.510 0.180 0.000 1.208 26 N CA -0.033 53.191 53.050 0.290 0.000 0.951 26 N CB 0.171 38.898 38.487 0.400 0.000 1.227 26 N HN -0.341 8.331 8.380 0.569 0.049 0.488 27 K N 7.497 127.937 120.400 0.066 0.000 2.465 27 K HA 0.130 nan 4.320 nan 0.000 0.176 27 K C -1.458 175.142 176.600 0.001 0.000 1.104 27 K CA 1.541 57.842 56.287 0.022 0.000 1.160 27 K CB -0.921 31.573 32.500 -0.011 0.000 1.607 27 K HN 0.532 8.775 8.250 -0.011 0.000 0.469 28 P HA 0.249 nan 4.420 nan 0.000 0.202 28 P C -1.940 175.353 177.300 -0.012 0.000 1.869 28 P CA -0.879 62.218 63.100 -0.006 0.000 1.017 28 P CB -1.255 30.436 31.700 -0.014 0.000 1.848 29 T N -3.680 110.867 114.554 -0.011 0.000 2.894 29 T HA 0.487 nan 4.350 nan 0.000 0.309 29 T C 0.109 174.799 174.700 -0.017 0.000 1.208 29 T CA -1.754 60.303 62.100 -0.071 0.000 1.016 29 T CB 3.980 72.721 68.868 -0.212 0.000 1.192 29 T HN -0.055 8.513 8.240 0.028 -0.312 0.491 30 G N 2.111 110.897 108.800 -0.023 0.000 3.048 30 G HA2 0.148 nan 3.960 nan 0.000 0.151 30 G HA3 0.148 nan 3.960 nan 0.000 0.151 30 G C -1.416 173.249 174.900 -0.391 0.000 1.803 30 G CA -0.250 44.891 45.100 0.068 0.000 1.047 30 G HN 0.497 8.762 8.290 -0.042 0.000 0.513 31 Y N 0.035 120.307 120.300 -0.047 0.000 2.512 31 Y HA 0.035 nan 4.550 nan 0.000 0.348 31 Y C 0.144 176.017 175.900 -0.046 0.000 0.990 31 Y CA -0.273 57.758 58.100 -0.114 0.000 1.033 31 Y CB 2.765 41.122 38.460 -0.172 0.000 1.259 31 Y HN -0.087 8.256 8.280 0.104 0.000 0.461 32 G N 3.627 112.458 108.800 0.052 0.000 2.527 32 G HA2 -0.320 nan 3.960 nan 0.000 0.262 32 G HA3 -0.320 nan 3.960 nan 0.000 0.262 32 G C -0.306 174.583 174.900 -0.019 0.000 1.153 32 G CA -0.241 44.884 45.100 0.042 0.000 0.954 32 G HN 0.086 8.399 8.290 0.039 0.000 0.552 33 S N 4.140 119.838 115.700 -0.004 0.000 3.900 33 S HA -0.021 nan 4.470 nan 0.000 0.248 33 S C -0.911 173.678 174.600 -0.018 0.000 1.310 33 S CA -0.308 57.885 58.200 -0.012 0.000 0.915 33 S CB -0.534 62.665 63.200 -0.001 0.000 1.588 33 S HN 0.283 8.600 8.310 0.013 0.000 0.472 34 S N 2.320 117.995 115.700 -0.041 0.000 2.605 34 S HA 0.230 nan 4.470 nan 0.000 0.308 34 S C -1.485 173.089 174.600 -0.044 0.000 1.113 34 S CA -0.921 57.252 58.200 -0.045 0.000 1.049 34 S CB 1.876 65.026 63.200 -0.084 0.000 1.001 34 S HN -0.560 7.685 8.310 -0.058 0.029 0.480 35 S N 6.394 122.079 115.700 -0.025 0.000 2.669 35 S HA 0.199 nan 4.470 nan 0.000 0.315 35 S C -0.069 174.523 174.600 -0.014 0.000 1.106 35 S CA -1.018 57.170 58.200 -0.020 0.000 1.107 35 S CB 1.089 64.281 63.200 -0.013 0.000 0.990 35 S HN 0.418 8.719 8.310 -0.015 0.000 0.471 36 R N 3.477 123.967 120.500 -0.018 0.000 3.953 36 R HA -0.436 nan 4.340 nan 0.000 0.340 36 R C -0.307 175.989 176.300 -0.006 0.000 1.195 36 R CA 1.516 57.608 56.100 -0.014 0.000 0.929 36 R CB -1.165 29.127 30.300 -0.013 0.000 1.402 36 R HN 1.049 9.304 8.270 -0.025 0.000 0.540 37 R N -3.008 117.492 120.500 0.000 0.000 2.721 37 R HA 0.119 nan 4.340 nan 0.000 0.296 37 R C -0.971 175.342 176.300 0.021 0.000 1.174 37 R CA -0.405 55.702 56.100 0.011 0.000 1.129 37 R CB -0.830 29.480 30.300 0.015 0.000 1.316 37 R HN -0.156 8.102 8.270 -0.003 0.011 0.571 38 A N 1.330 124.160 122.820 0.017 0.000 2.446 38 A HA 0.545 nan 4.320 nan 0.000 0.282 38 A C -2.004 175.588 177.584 0.012 0.000 1.102 38 A CA -1.875 50.178 52.037 0.026 0.000 0.737 38 A CB 1.110 20.136 19.000 0.044 0.000 1.212 38 A HN -0.407 7.662 8.150 0.007 0.085 0.434 39 P HA -0.242 nan 4.420 nan 0.000 0.220 39 P C 0.293 177.596 177.300 0.006 0.000 1.144 39 P CA 1.769 64.874 63.100 0.008 0.000 0.800 39 P CB 0.084 31.792 31.700 0.013 0.000 0.772 40 Q N -3.551 116.260 119.800 0.019 0.000 2.217 40 Q HA -0.260 nan 4.340 nan 0.000 0.209 40 Q C 1.223 177.184 176.000 -0.066 0.000 0.988 40 Q CA 1.780 57.589 55.803 0.009 0.000 0.878 40 Q CB -0.071 28.711 28.738 0.072 0.000 0.909 40 Q HN 0.290 8.588 8.270 0.036 -0.007 0.424 41 T N -8.492 106.032 114.554 -0.050 0.000 11.300 41 T HA -0.312 nan 4.350 nan 0.000 0.372 41 T C -0.266 174.392 174.700 -0.070 0.000 1.758 41 T CA 1.107 63.171 62.100 -0.060 0.000 2.871 41 T CB -0.484 68.347 68.868 -0.061 0.000 2.366 41 T HN 0.101 8.193 8.240 -0.022 0.135 0.677 42 G N 0.737 109.465 108.800 -0.121 0.000 2.026 42 G HA2 -0.076 nan 3.960 nan 0.000 0.208 42 G HA3 -0.076 nan 3.960 nan 0.000 0.208 42 G C -0.870 173.905 174.900 -0.208 0.000 1.640 42 G CA -0.004 45.035 45.100 -0.101 0.000 0.946 42 G HN -0.333 8.059 8.290 -0.183 -0.212 0.709 43 I N 5.014 125.487 120.570 -0.161 0.000 2.504 43 I HA -0.699 nan 4.170 nan 0.000 0.230 43 I C 1.082 177.165 176.117 -0.056 0.000 0.933 43 I CA 4.200 65.453 61.300 -0.078 0.000 1.236 43 I CB -0.372 37.708 38.000 0.133 0.000 0.947 43 I HN -0.076 8.071 8.210 -0.104 0.000 0.390 44 V N -1.736 118.193 119.914 0.025 0.000 2.323 44 V HA -0.215 nan 4.120 nan 0.000 0.244 44 V C 1.550 177.738 176.094 0.157 0.000 1.041 44 V CA 4.253 66.600 62.300 0.078 0.000 1.025 44 V CB -1.337 30.565 31.823 0.132 0.000 0.656 44 V HN -0.006 8.214 8.190 0.049 0.000 0.451 45 D N -0.916 119.577 120.400 0.155 0.000 2.116 45 D HA -0.285 nan 4.640 nan 0.000 0.193 45 D C 2.898 179.301 176.300 0.171 0.000 0.998 45 D CA 3.482 57.603 54.000 0.202 0.000 0.836 45 D CB -0.386 40.422 40.800 0.012 0.000 0.951 45 D HN 0.194 8.606 8.370 0.071 0.000 0.449 46 E N 0.170 120.337 120.200 -0.056 0.000 1.999 46 E HA -0.219 nan 4.350 nan 0.000 0.194 46 E C 1.821 178.408 176.600 -0.022 0.000 0.995 46 E CA 2.497 58.828 56.400 -0.115 0.000 0.825 46 E CB -0.170 29.236 29.700 -0.490 0.000 0.777 46 E HN 0.358 8.502 8.360 -0.177 0.110 0.459 47 c N 0.003 118.581 118.600 -0.036 0.000 2.413 47 c HA -0.245 nan 4.570 nan 0.000 0.276 47 c C 2.288 176.323 174.090 -0.093 0.000 1.248 47 c CA 3.793 60.124 56.329 0.003 0.000 1.742 47 c CB -1.212 41.312 42.510 0.022 0.000 2.017 47 c HN -0.099 8.074 8.230 -0.095 0.000 0.481 48 c N -0.392 118.080 118.600 -0.214 0.000 2.495 48 c HA -0.064 nan 4.570 nan 0.000 0.275 48 c C 0.412 174.054 174.090 -0.747 0.000 1.392 48 c CA 2.715 58.729 56.329 -0.524 0.000 1.766 48 c CB -0.833 41.253 42.510 -0.707 0.000 1.933 48 c HN 0.039 8.176 8.230 -0.156 0.000 0.519 49 F N -3.535 116.410 119.950 -0.008 0.000 2.740 49 F HA 0.177 nan 4.527 nan 0.000 0.304 49 F C 0.367 176.166 175.800 -0.002 0.000 1.098 49 F CA 1.046 59.042 58.000 -0.007 0.000 1.258 49 F CB 1.493 40.483 39.000 -0.017 0.000 1.061 49 F HN -0.557 7.726 8.300 -0.028 0.000 0.598 50 R N -2.382 118.187 120.500 0.115 0.000 4.185 50 R HA 0.273 nan 4.340 nan 0.000 0.103 50 R C -1.430 174.910 176.300 0.067 0.000 1.154 50 R CA 0.409 56.561 56.100 0.085 0.000 0.855 50 R CB 2.932 33.282 30.300 0.084 0.000 0.964 50 R HN 0.308 8.618 8.270 0.067 0.000 0.384 51 S N 0.884 116.632 115.700 0.080 0.000 2.423 51 S HA 0.649 nan 4.470 nan 0.000 0.317 51 S C -1.132 173.573 174.600 0.174 0.000 1.065 51 S CA -0.182 58.091 58.200 0.123 0.000 1.111 51 S CB 0.050 63.349 63.200 0.164 0.000 0.968 51 S HN -0.423 8.121 8.310 0.069 -0.192 0.474 52 c N 3.342 122.017 118.600 0.126 0.000 2.888 52 c HA 0.649 nan 4.570 nan 0.000 0.308 52 c C -2.159 171.998 174.090 0.111 0.000 1.213 52 c CA -2.235 54.166 56.329 0.119 0.000 1.461 52 c CB 3.087 45.640 42.510 0.071 0.000 1.934 52 c HN 0.692 8.972 8.230 0.084 0.000 0.474 53 D N -0.646 119.826 120.400 0.121 0.000 2.926 53 D HA -0.114 nan 4.640 nan 0.000 0.321 53 D C -1.205 175.241 176.300 0.243 0.000 1.325 53 D CA -0.300 53.867 54.000 0.279 0.000 0.735 53 D CB 1.031 41.935 40.800 0.174 0.000 1.291 53 D HN -0.569 7.823 8.370 0.037 0.000 0.445 54 L N -4.828 116.544 121.223 0.248 0.000 2.051 54 L HA -0.288 nan 4.340 nan 0.000 0.214 54 L C 1.450 178.332 176.870 0.020 0.000 1.076 54 L CA 3.183 58.094 54.840 0.120 0.000 0.758 54 L CB -0.111 41.957 42.059 0.016 0.000 0.890 54 L HN 0.213 8.566 8.230 0.205 0.000 0.433 55 R N -1.026 119.477 120.500 0.006 0.000 2.064 55 R HA -0.153 nan 4.340 nan 0.000 0.221 55 R C 1.793 178.061 176.300 -0.054 0.000 1.136 55 R CA 2.250 58.335 56.100 -0.025 0.000 0.980 55 R CB 0.441 30.737 30.300 -0.007 0.000 0.876 55 R HN -0.288 8.199 8.270 0.025 -0.202 0.437 56 R N -0.436 120.053 120.500 -0.019 0.000 3.298 56 R HA -0.063 nan 4.340 nan 0.000 0.249 56 R C 0.041 176.264 176.300 -0.127 0.000 1.563 56 R CA 0.307 56.407 56.100 -0.001 0.000 1.378 56 R CB -1.748 28.606 30.300 0.089 0.000 1.250 56 R HN -0.217 8.405 8.270 0.018 -0.341 0.580 57 L N -1.572 119.443 121.223 -0.347 0.000 2.588 57 L HA -0.012 nan 4.340 nan 0.000 0.194 57 L C 1.355 177.678 176.870 -0.912 0.000 1.070 57 L CA 2.004 56.390 54.840 -0.758 0.000 0.852 57 L CB 0.457 42.272 42.059 -0.408 0.000 1.199 57 L HN -0.589 7.403 8.230 -0.221 0.106 0.486 58 E N 0.441 120.367 120.200 -0.457 0.000 2.136 58 E HA -0.483 nan 4.350 nan 0.000 0.208 58 E C 2.687 179.125 176.600 -0.271 0.000 1.035 58 E CA 3.247 59.459 56.400 -0.312 0.000 0.838 58 E CB -0.409 29.180 29.700 -0.186 0.000 0.748 58 E HN -0.642 7.526 8.360 -0.320 0.000 0.459 59 M N -1.937 117.528 119.600 -0.225 0.000 2.146 59 M HA -0.361 nan 4.480 nan 0.000 0.256 59 M C 0.700 177.058 176.300 0.097 0.000 1.075 59 M CA 3.018 58.303 55.300 -0.025 0.000 1.082 59 M CB 0.564 33.251 32.600 0.144 0.000 1.355 59 M HN 0.133 8.181 8.290 -0.219 0.110 0.402 60 Y N -11.974 108.334 120.300 0.014 0.000 2.738 60 Y HA 0.305 nan 4.550 nan 0.000 0.249 60 Y C -1.123 174.739 175.900 -0.063 0.000 1.157 60 Y CA -2.578 55.541 58.100 0.032 0.000 1.189 60 Y CB -0.219 38.255 38.460 0.023 0.000 1.262 60 Y HN -0.115 7.585 8.280 -0.738 0.137 0.554 61 c N 1.075 119.474 118.600 -0.336 0.000 4.365 61 c HA 0.233 nan 4.570 nan 0.000 0.279 61 c C -1.582 172.368 174.090 -0.232 0.000 1.476 61 c CA -0.048 56.063 56.329 -0.363 0.000 1.665 61 c CB 1.910 44.184 42.510 -0.393 0.000 2.046 61 c HN -0.254 7.767 8.230 -0.237 0.067 0.607 62 A N -3.342 119.361 122.820 -0.195 0.000 2.520 62 A HA 0.627 nan 4.320 nan 0.000 0.298 62 A C -2.666 174.849 177.584 -0.116 0.000 1.051 62 A CA -1.864 50.141 52.037 -0.054 0.000 0.690 62 A CB 1.348 20.372 19.000 0.040 0.000 1.281 62 A HN -0.582 7.545 8.150 -0.279 -0.144 0.402 63 P HA 0.054 nan 4.420 nan 0.000 0.259 63 P C -0.986 176.249 177.300 -0.109 0.000 1.480 63 P CA 0.370 63.400 63.100 -0.117 0.000 0.842 63 P CB -1.004 30.636 31.700 -0.101 0.000 1.513 64 L N -1.556 119.604 121.223 -0.105 0.000 2.042 64 L HA -0.365 nan 4.340 nan 0.000 0.210 64 L C 1.710 178.541 176.870 -0.064 0.000 1.076 64 L CA 2.564 57.353 54.840 -0.085 0.000 0.749 64 L CB 0.114 42.135 42.059 -0.063 0.000 0.893 64 L HN -0.032 8.061 8.230 -0.107 0.074 0.432 65 K N -5.102 115.262 120.400 -0.060 0.000 2.306 65 K HA 0.297 nan 4.320 nan 0.000 0.200 65 K C -1.406 175.166 176.600 -0.047 0.000 1.083 65 K CA 0.025 56.284 56.287 -0.047 0.000 0.959 65 K CB -0.977 31.500 32.500 -0.039 0.000 0.994 65 K HN 0.286 8.497 8.250 -0.066 0.000 0.492 66 P HA 0.197 nan 4.420 nan 0.000 0.305 66 P C -2.168 175.097 177.300 -0.059 0.000 1.378 66 P CA -0.893 62.176 63.100 -0.051 0.000 0.926 66 P CB 1.158 32.827 31.700 -0.052 0.000 1.051 67 A N 3.414 126.207 122.820 -0.044 0.000 2.915 67 A HA 0.028 nan 4.320 nan 0.000 0.292 67 A C -1.269 176.298 177.584 -0.028 0.000 1.632 67 A CA -0.306 51.710 52.037 -0.036 0.000 1.337 67 A CB -0.438 18.549 19.000 -0.022 0.000 1.111 67 A HN 0.377 8.505 8.150 -0.036 0.000 0.569 68 K N 4.084 124.455 120.400 -0.048 0.000 2.535 68 K HA 0.289 nan 4.320 nan 0.000 0.253 68 K C -2.026 174.539 176.600 -0.058 0.000 0.953 68 K CA -0.589 55.669 56.287 -0.047 0.000 0.863 68 K CB 1.635 34.098 32.500 -0.062 0.000 1.111 68 K HN -0.455 7.733 8.250 -0.072 0.019 0.431 69 S N 1.291 116.993 115.700 0.004 0.000 2.550 69 S HA 0.432 nan 4.470 nan 0.000 0.270 69 S C -1.973 172.670 174.600 0.070 0.000 1.145 69 S CA -1.161 57.075 58.200 0.061 0.000 0.852 69 S CB 2.895 66.222 63.200 0.212 0.000 1.119 69 S HN 0.307 8.628 8.310 0.018 0.000 0.465 70 A N 0.000 122.870 122.820 0.083 0.000 2.254 70 A HA 0.000 nan 4.320 nan 0.000 0.244 70 A CA 0.000 52.074 52.037 0.062 0.000 0.836 70 A CB 0.000 19.023 19.000 0.038 0.000 0.831 70 A HN 0.000 8.217 8.150 0.112 0.000 0.486