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 1y77_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSc GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCcRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 0.000 176.270 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.423 55.300 0.205 0.000 0.988 1 M CB 0.000 32.722 32.600 0.204 0.000 1.302 2 I N 0.671 121.235 120.570 -0.009 0.000 9.017 2 I HA -0.210 3.960 4.170 0.000 0.000 0.126 2 I C -0.243 175.606 176.117 -0.447 0.000 1.835 2 I CA 0.649 61.865 61.300 -0.140 0.000 2.084 2 I CB -0.466 37.471 38.000 -0.105 0.000 3.884 2 I HN 0.326 nan 8.210 nan 0.000 0.183 3 V N 7.321 127.055 119.914 -0.299 0.000 2.843 3 V HA 0.130 4.250 4.120 0.000 0.000 0.305 3 V C -1.832 174.067 176.094 -0.325 0.000 1.065 3 V CA -0.755 61.334 62.300 -0.351 0.000 1.116 3 V CB 0.867 32.564 31.823 -0.210 0.000 0.968 3 V HN 0.581 nan 8.190 nan 0.000 0.487 4 P HA 0.224 nan 4.420 nan 0.000 0.280 4 P C -0.525 176.645 177.300 -0.217 0.000 1.300 4 P CA -0.131 62.793 63.100 -0.293 0.000 0.785 4 P CB 0.586 32.035 31.700 -0.419 0.000 0.874 5 V N 5.900 125.723 119.914 -0.152 0.000 2.740 5 V HA 0.092 4.212 4.120 0.000 0.000 0.303 5 V C 0.773 176.786 176.094 -0.135 0.000 1.054 5 V CA -0.169 62.069 62.300 -0.104 0.000 1.106 5 V CB -0.532 31.252 31.823 -0.066 0.000 0.957 5 V HN 0.705 nan 8.190 nan 0.000 0.486 6 R N 1.235 121.668 120.500 -0.113 0.000 1.138 6 R HA -0.182 4.158 4.340 0.000 0.000 0.413 6 R C -0.196 175.970 176.300 -0.223 0.000 1.362 6 R CA 0.269 56.296 56.100 -0.121 0.000 1.394 6 R CB -1.222 29.036 30.300 -0.071 0.000 3.813 6 R HN 0.878 nan 8.270 nan 0.000 0.482 7 C N 4.434 123.624 119.300 -0.183 0.000 2.576 7 C HA 0.309 4.769 4.460 0.000 0.000 0.401 7 C C 1.956 176.865 174.990 -0.136 0.000 1.314 7 C CA -0.572 58.305 59.018 -0.236 0.000 1.855 7 C CB -0.848 26.817 27.740 -0.125 0.000 2.537 7 C HN 0.600 nan 8.230 nan 0.000 0.578 8 F N 3.735 123.662 119.950 -0.038 0.000 2.007 8 F HA -0.224 4.303 4.527 0.000 0.000 0.298 8 F C 2.720 178.495 175.800 -0.043 0.000 1.197 8 F CA 2.074 60.050 58.000 -0.040 0.000 1.195 8 F CB -0.978 37.997 39.000 -0.042 0.000 0.951 8 F HN 0.773 nan 8.300 nan 0.000 0.512 9 S N 0.398 116.207 115.700 0.182 0.000 2.427 9 S HA -0.394 4.076 4.470 0.000 0.000 0.231 9 S C 2.147 176.756 174.600 0.016 0.000 1.045 9 S CA 1.637 59.870 58.200 0.055 0.000 1.154 9 S CB -1.690 61.507 63.200 -0.006 0.000 1.093 9 S HN 0.718 nan 8.310 nan 0.000 0.422 10 c N 1.683 120.278 118.600 -0.009 0.000 2.476 10 c HA 0.476 5.046 4.570 0.000 0.000 0.278 10 c C 2.488 176.572 174.090 -0.010 0.000 1.274 10 c CA 0.727 57.045 56.329 -0.017 0.000 1.713 10 c CB -1.130 41.363 42.510 -0.029 0.000 2.039 10 c HN 1.213 nan 8.230 nan 0.000 0.484 11 G N 0.239 109.029 108.800 -0.016 0.000 2.238 11 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 11 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 11 G C 0.190 175.075 174.900 -0.026 0.000 0.996 11 G CA 0.263 45.354 45.100 -0.015 0.000 0.632 11 G HN 0.801 nan 8.290 nan 0.000 0.503 12 K N 1.585 121.968 120.400 -0.028 0.000 2.489 12 K HA 0.379 4.699 4.320 0.000 0.000 0.278 12 K C 1.177 177.756 176.600 -0.035 0.000 1.000 12 K CA -0.038 56.235 56.287 -0.024 0.000 1.012 12 K CB 0.530 33.020 32.500 -0.017 0.000 0.903 12 K HN 0.158 nan 8.250 nan 0.000 0.485 13 V N 4.149 124.049 119.914 -0.023 0.000 2.953 13 V HA -0.090 4.030 4.120 0.000 0.000 0.304 13 V C 0.987 177.066 176.094 -0.025 0.000 1.138 13 V CA 0.341 62.626 62.300 -0.024 0.000 1.266 13 V CB 1.003 32.821 31.823 -0.009 0.000 0.923 13 V HN 0.725 nan 8.190 nan 0.000 0.505 14 V N 2.151 122.046 119.914 -0.032 0.000 3.777 14 V HA 0.172 4.292 4.120 0.000 0.000 0.285 14 V C 1.683 177.777 176.094 0.001 0.000 1.668 14 V CA 0.538 62.825 62.300 -0.021 0.000 1.178 14 V CB 0.293 32.079 31.823 -0.062 0.000 0.962 14 V HN 0.954 nan 8.190 nan 0.000 0.411 15 G N 1.276 110.072 108.800 -0.006 0.000 2.534 15 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 15 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 15 G C 1.000 175.942 174.900 0.070 0.000 1.128 15 G CA 1.280 46.387 45.100 0.010 0.000 0.784 15 G HN 0.677 nan 8.290 nan 0.000 0.542 16 D N 1.216 121.660 120.400 0.074 0.000 2.197 16 D HA -0.018 4.622 4.640 0.000 0.000 0.212 16 D C 1.738 178.124 176.300 0.142 0.000 0.963 16 D CA 0.487 54.545 54.000 0.097 0.000 0.864 16 D CB -0.636 40.202 40.800 0.063 0.000 1.009 16 D HN 0.096 nan 8.370 nan 0.000 0.479 17 K N 0.243 120.719 120.400 0.128 0.000 2.678 17 K HA -0.070 4.251 4.320 0.000 0.000 0.194 17 K C 1.179 177.929 176.600 0.249 0.000 1.031 17 K CA 0.256 56.631 56.287 0.147 0.000 0.961 17 K CB -0.570 31.994 32.500 0.108 0.000 0.793 17 K HN 0.435 nan 8.250 nan 0.000 0.492 18 W N 1.314 122.647 121.300 0.055 0.000 2.424 18 W HA -0.214 4.446 4.660 0.000 0.000 0.323 18 W C 1.226 177.819 176.519 0.123 0.000 1.175 18 W CA 1.223 58.616 57.345 0.080 0.000 1.312 18 W CB -0.008 29.497 29.460 0.074 0.000 1.186 18 W HN 0.135 nan 8.180 nan 0.000 0.463 19 E N 0.672 120.921 120.200 0.081 0.000 2.097 19 E HA -0.239 4.111 4.350 0.000 0.000 0.196 19 E C 2.145 178.684 176.600 -0.102 0.000 1.000 19 E CA 2.049 58.387 56.400 -0.102 0.000 0.804 19 E CB -0.667 29.052 29.700 0.031 0.000 0.740 19 E HN 0.152 nan 8.360 nan 0.000 0.454 20 S N 0.759 116.457 115.700 -0.003 0.000 2.359 20 S HA -0.257 4.214 4.470 0.000 0.000 0.222 20 S C 1.834 176.420 174.600 -0.024 0.000 1.038 20 S CA 1.766 59.966 58.200 0.000 0.000 1.051 20 S CB -0.595 62.633 63.200 0.047 0.000 0.944 20 S HN 0.414 nan 8.310 nan 0.000 0.433 21 Y N 1.979 122.194 120.300 -0.142 0.000 2.114 21 Y HA -0.123 4.428 4.550 0.000 0.000 0.284 21 Y C 2.227 177.948 175.900 -0.298 0.000 1.143 21 Y CA 1.333 59.325 58.100 -0.179 0.000 1.135 21 Y CB -0.683 37.691 38.460 -0.143 0.000 0.980 21 Y HN 0.151 nan 8.280 nan 0.000 0.499 22 L N 1.488 122.469 121.223 -0.404 0.000 2.137 22 L HA -0.287 4.054 4.340 0.000 0.000 0.213 22 L C 1.881 178.499 176.870 -0.421 0.000 1.085 22 L CA 2.017 56.503 54.840 -0.591 0.000 0.760 22 L CB -1.160 40.442 42.059 -0.761 0.000 0.893 22 L HN 0.328 nan 8.230 nan 0.000 0.434 23 N N -0.577 117.943 118.700 -0.299 0.000 2.171 23 N HA -0.066 4.674 4.740 0.000 0.000 0.184 23 N C 1.645 177.025 175.510 -0.216 0.000 1.021 23 N CA 1.041 53.967 53.050 -0.207 0.000 0.854 23 N CB -0.247 38.160 38.487 -0.133 0.000 0.994 23 N HN 0.351 nan 8.380 nan 0.000 0.426 24 L N 0.609 121.686 121.223 -0.244 0.000 2.651 24 L HA -0.098 4.242 4.340 0.000 0.000 0.236 24 L C 1.477 178.183 176.870 -0.273 0.000 1.173 24 L CA 0.493 55.199 54.840 -0.223 0.000 0.843 24 L CB -0.345 41.589 42.059 -0.208 0.000 0.964 24 L HN 0.232 nan 8.230 nan 0.000 0.454 25 L N -1.646 119.384 121.223 -0.322 0.000 2.453 25 L HA -0.021 4.319 4.340 0.000 0.000 0.190 25 L C 2.421 179.179 176.870 -0.186 0.000 1.093 25 L CA 0.442 55.109 54.840 -0.287 0.000 0.834 25 L CB -0.301 41.532 42.059 -0.377 0.000 1.090 25 L HN 0.193 nan 8.230 nan 0.000 0.489 26 Q N 0.468 120.164 119.800 -0.174 0.000 1.994 26 Q HA -0.153 4.188 4.340 0.000 0.000 0.198 26 Q C 1.768 177.709 176.000 -0.098 0.000 0.976 26 Q CA 1.447 57.178 55.803 -0.120 0.000 0.828 26 Q CB 0.287 28.961 28.738 -0.108 0.000 0.894 26 Q HN 0.415 nan 8.270 nan 0.000 0.432 27 E N 0.672 120.812 120.200 -0.100 0.000 2.002 27 E HA -0.134 4.216 4.350 0.000 0.000 0.196 27 E C 1.354 177.909 176.600 -0.075 0.000 0.974 27 E CA 1.105 57.458 56.400 -0.078 0.000 0.853 27 E CB -0.202 29.455 29.700 -0.071 0.000 0.808 27 E HN 0.351 nan 8.360 nan 0.000 0.492 28 D N 1.428 121.780 120.400 -0.080 0.000 2.429 28 D HA -0.060 4.580 4.640 0.000 0.000 0.237 28 D C -0.655 175.600 176.300 -0.074 0.000 1.045 28 D CA 0.482 54.440 54.000 -0.070 0.000 0.974 28 D CB -0.532 40.227 40.800 -0.070 0.000 0.871 28 D HN 0.181 nan 8.370 nan 0.000 0.525 29 E N -0.037 120.113 120.200 -0.083 0.000 1.259 29 E HA -0.222 4.128 4.350 0.000 0.000 0.290 29 E C -0.365 176.190 176.600 -0.075 0.000 1.244 29 E CA 0.225 56.577 56.400 -0.080 0.000 1.031 29 E CB -0.431 29.232 29.700 -0.061 0.000 0.765 29 E HN 0.440 nan 8.360 nan 0.000 0.317 30 L N 1.670 122.837 121.223 -0.095 0.000 2.194 30 L HA 0.449 4.790 4.340 0.000 0.000 0.248 30 L C -0.186 176.636 176.870 -0.080 0.000 1.071 30 L CA -1.177 53.615 54.840 -0.079 0.000 0.901 30 L CB 1.391 43.400 42.059 -0.084 0.000 1.497 30 L HN 0.318 nan 8.230 nan 0.000 0.442 31 D N -0.741 119.627 120.400 -0.053 0.000 2.217 31 D HA 0.218 4.858 4.640 0.000 0.000 0.243 31 D C 0.235 176.526 176.300 -0.015 0.000 1.054 31 D CA -0.477 53.503 54.000 -0.034 0.000 0.838 31 D CB 2.026 42.816 40.800 -0.016 0.000 1.162 31 D HN 0.415 nan 8.370 nan 0.000 0.472 32 E N 2.307 122.509 120.200 0.004 0.000 2.194 32 E HA -0.262 4.088 4.350 0.000 0.000 0.246 32 E C 2.151 178.811 176.600 0.100 0.000 0.974 32 E CA 2.556 59.008 56.400 0.087 0.000 0.949 32 E CB -1.063 28.711 29.700 0.124 0.000 0.896 32 E HN 0.768 nan 8.360 nan 0.000 0.550 33 G N -0.787 108.061 108.800 0.080 0.000 2.817 33 G HA2 -0.421 3.539 3.960 0.000 0.000 0.226 33 G HA3 -0.421 3.539 3.960 0.000 0.000 0.226 33 G C 1.653 176.586 174.900 0.055 0.000 1.115 33 G CA 2.280 47.418 45.100 0.063 0.000 0.750 33 G HN 0.372 nan 8.290 nan 0.000 0.637 34 T N 1.135 115.713 114.554 0.040 0.000 2.814 34 T HA 0.266 4.616 4.350 0.000 0.000 0.254 34 T C 2.847 177.571 174.700 0.040 0.000 1.037 34 T CA 1.498 63.616 62.100 0.029 0.000 1.143 34 T CB -0.557 68.316 68.868 0.009 0.000 0.866 34 T HN 0.503 nan 8.240 nan 0.000 0.431 35 A N 2.100 124.943 122.820 0.038 0.000 1.909 35 A HA -0.177 4.143 4.320 0.000 0.000 0.221 35 A C 2.282 179.939 177.584 0.120 0.000 1.223 35 A CA 1.745 53.809 52.037 0.046 0.000 0.658 35 A CB -1.250 17.742 19.000 -0.012 0.000 0.831 35 A HN 0.477 nan 8.150 nan 0.000 0.462 36 L N -0.793 120.530 121.223 0.168 0.000 1.956 36 L HA -0.239 4.101 4.340 0.000 0.000 0.216 36 L C 2.851 179.772 176.870 0.085 0.000 1.073 36 L CA 1.928 56.852 54.840 0.140 0.000 0.762 36 L CB -1.053 41.072 42.059 0.111 0.000 0.889 36 L HN 0.390 nan 8.230 nan 0.000 0.433 37 S N -0.714 115.024 115.700 0.064 0.000 2.413 37 S HA -0.287 4.183 4.470 0.000 0.000 0.237 37 S C 2.033 176.657 174.600 0.040 0.000 1.044 37 S CA 1.817 60.044 58.200 0.046 0.000 1.024 37 S CB -0.416 62.805 63.200 0.035 0.000 0.829 37 S HN 0.330 nan 8.310 nan 0.000 0.475 38 R N 0.561 121.086 120.500 0.042 0.000 2.119 38 R HA 0.130 4.470 4.340 0.000 0.000 0.222 38 R C 1.804 178.127 176.300 0.039 0.000 1.088 38 R CA 0.758 56.877 56.100 0.033 0.000 0.984 38 R CB -0.178 30.136 30.300 0.023 0.000 0.884 38 R HN 0.337 nan 8.270 nan 0.000 0.447 39 L N -0.601 120.658 121.223 0.059 0.000 2.478 39 L HA 0.155 4.495 4.340 0.000 0.000 0.223 39 L C 1.347 178.245 176.870 0.047 0.000 1.140 39 L CA 0.911 55.788 54.840 0.062 0.000 0.842 39 L CB 0.293 42.410 42.059 0.096 0.000 0.953 39 L HN 0.612 nan 8.230 nan 0.000 0.452 40 G N -0.478 108.348 108.800 0.042 0.000 2.195 40 G HA2 -0.231 3.729 3.960 0.000 0.000 0.224 40 G HA3 -0.231 3.729 3.960 0.000 0.000 0.224 40 G C 0.286 175.206 174.900 0.034 0.000 0.990 40 G CA -0.375 44.745 45.100 0.034 0.000 0.639 40 G HN 0.158 nan 8.290 nan 0.000 0.514 41 L N 1.389 122.635 121.223 0.039 0.000 2.433 41 L HA 0.341 4.681 4.340 0.000 0.000 0.284 41 L C 1.624 178.523 176.870 0.048 0.000 1.120 41 L CA 0.590 55.452 54.840 0.037 0.000 0.879 41 L CB 0.787 42.865 42.059 0.031 0.000 1.232 41 L HN 0.451 nan 8.230 nan 0.000 0.454 42 K N 4.983 125.413 120.400 0.050 0.000 2.214 42 K HA 0.103 4.423 4.320 0.000 0.000 0.201 42 K C 0.647 177.301 176.600 0.089 0.000 1.049 42 K CA -0.222 56.100 56.287 0.059 0.000 0.978 42 K CB 0.363 32.891 32.500 0.047 0.000 0.842 42 K HN 0.574 nan 8.250 nan 0.000 0.474 43 R N 1.382 121.950 120.500 0.113 0.000 2.312 43 R HA 0.122 4.462 4.340 0.000 0.000 0.311 43 R C 0.777 177.235 176.300 0.263 0.000 1.004 43 R CA -0.597 55.631 56.100 0.214 0.000 0.902 43 R CB 0.035 30.433 30.300 0.162 0.000 1.073 43 R HN 0.316 nan 8.270 nan 0.000 0.457 44 Y N 0.728 121.038 120.300 0.017 0.000 2.172 44 Y HA -0.390 4.160 4.550 0.000 0.000 0.280 44 Y C 2.127 178.040 175.900 0.021 0.000 1.209 44 Y CA 0.992 59.104 58.100 0.019 0.000 1.171 44 Y CB -1.210 37.263 38.460 0.022 0.000 0.965 44 Y HN 0.720 nan 8.280 nan 0.000 0.520 45 C N 1.539 120.740 119.300 -0.165 0.000 2.386 45 C HA -0.256 4.204 4.460 0.000 0.000 0.279 45 C C 2.491 177.453 174.990 -0.048 0.000 1.208 45 C CA 0.665 59.579 59.018 -0.174 0.000 1.747 45 C CB -1.724 25.886 27.740 -0.216 0.000 2.046 45 C HN 0.754 nan 8.230 nan 0.000 0.453 46 c N 0.479 119.060 118.600 -0.031 0.000 2.573 46 c HA 0.288 4.858 4.570 0.000 0.000 0.273 46 c C 2.578 176.662 174.090 -0.010 0.000 1.346 46 c CA 0.064 56.374 56.329 -0.033 0.000 1.702 46 c CB -2.233 40.259 42.510 -0.030 0.000 1.751 46 c HN 0.709 nan 8.230 nan 0.000 0.583 47 R N 1.829 122.347 120.500 0.029 0.000 2.062 47 R HA -0.013 4.327 4.340 0.000 0.000 0.218 47 R C 2.535 178.853 176.300 0.031 0.000 1.161 47 R CA 0.915 57.042 56.100 0.046 0.000 0.994 47 R CB -0.127 30.235 30.300 0.105 0.000 0.888 47 R HN 0.506 nan 8.270 nan 0.000 0.442 48 R N 0.144 120.680 120.500 0.060 0.000 2.170 48 R HA -0.133 4.207 4.340 0.000 0.000 0.242 48 R C 1.805 178.125 176.300 0.033 0.000 1.145 48 R CA 1.661 57.798 56.100 0.062 0.000 0.984 48 R CB -0.822 29.530 30.300 0.087 0.000 0.869 48 R HN 0.155 nan 8.270 nan 0.000 0.455 49 M N 0.517 120.113 119.600 -0.007 0.000 2.082 49 M HA -0.094 4.386 4.480 0.000 0.000 0.258 49 M C 1.648 177.925 176.300 -0.039 0.000 1.069 49 M CA 1.674 56.937 55.300 -0.062 0.000 1.102 49 M CB -0.126 32.384 32.600 -0.151 0.000 1.336 49 M HN 0.233 nan 8.290 nan 0.000 0.404 50 I N -1.045 119.494 120.570 -0.053 0.000 2.206 50 I HA -0.155 4.015 4.170 0.000 0.000 0.239 50 I C 2.197 178.271 176.117 -0.070 0.000 1.078 50 I CA 0.766 62.020 61.300 -0.075 0.000 1.367 50 I CB -1.797 36.061 38.000 -0.236 0.000 1.078 50 I HN 0.293 nan 8.210 nan 0.000 0.413 51 L N 0.826 121.997 121.223 -0.087 0.000 2.369 51 L HA -0.221 4.119 4.340 0.000 0.000 0.220 51 L C 1.885 178.790 176.870 0.059 0.000 1.119 51 L CA 2.003 56.842 54.840 -0.003 0.000 0.780 51 L CB -0.968 41.113 42.059 0.036 0.000 0.906 51 L HN 0.258 nan 8.230 nan 0.000 0.442 52 T N -2.985 111.606 114.554 0.062 0.000 3.114 52 T HA 0.036 4.387 4.350 0.000 0.000 0.240 52 T C 0.424 175.187 174.700 0.105 0.000 0.983 52 T CA 0.218 62.369 62.100 0.086 0.000 1.151 52 T CB -0.363 68.559 68.868 0.090 0.000 0.974 52 T HN 0.530 nan 8.240 nan 0.000 0.442 53 H N 2.441 121.507 119.070 -0.006 0.000 3.209 53 H HA 0.058 4.614 4.556 0.000 0.000 0.297 53 H C -1.054 174.245 175.328 -0.048 0.000 0.936 53 H CA -0.050 55.959 56.048 -0.066 0.000 1.392 53 H CB 0.191 29.832 29.762 -0.203 0.000 1.349 53 H HN 0.014 nan 8.280 nan 0.000 0.568 54 V N 5.973 126.024 119.914 0.227 0.000 2.333 54 V HA -0.060 4.060 4.120 0.000 0.000 0.274 54 V C 0.571 176.746 176.094 0.135 0.000 1.028 54 V CA -0.489 61.847 62.300 0.060 0.000 0.851 54 V CB 1.152 33.028 31.823 0.089 0.000 1.000 54 V HN 0.827 nan 8.190 nan 0.000 0.456 55 D N 4.130 124.455 120.400 -0.125 0.000 2.924 55 D HA 0.043 4.683 4.640 0.000 0.000 0.239 55 D C 1.528 177.892 176.300 0.107 0.000 1.198 55 D CA 0.383 54.428 54.000 0.076 0.000 0.958 55 D CB -0.168 40.617 40.800 -0.025 0.000 1.169 55 D HN 0.579 nan 8.370 nan 0.000 0.438 56 L N 0.283 121.556 121.223 0.083 0.000 2.103 56 L HA -0.274 4.066 4.340 0.000 0.000 0.215 56 L C 2.466 179.245 176.870 -0.151 0.000 1.080 56 L CA 0.992 55.749 54.840 -0.139 0.000 0.764 56 L CB -0.737 41.196 42.059 -0.210 0.000 0.890 56 L HN 0.419 nan 8.230 nan 0.000 0.435 57 I N 0.081 120.825 120.570 0.290 0.000 2.147 57 I HA -0.389 3.781 4.170 0.000 0.000 0.245 57 I C 2.619 178.886 176.117 0.250 0.000 1.059 57 I CA 1.721 63.314 61.300 0.489 0.000 1.320 57 I CB -0.114 38.057 38.000 0.284 0.000 1.021 57 I HN 0.360 nan 8.210 nan 0.000 0.415 58 E N 1.103 121.378 120.200 0.124 0.000 2.118 58 E HA -0.236 4.114 4.350 0.000 0.000 0.195 58 E C 2.094 178.708 176.600 0.022 0.000 0.992 58 E CA 1.295 57.745 56.400 0.082 0.000 0.804 58 E CB -0.189 29.557 29.700 0.077 0.000 0.741 58 E HN 0.642 nan 8.360 nan 0.000 0.458 59 K N -0.214 120.139 120.400 -0.078 0.000 2.062 59 K HA -0.055 4.265 4.320 0.000 0.000 0.205 59 K C 2.228 178.795 176.600 -0.054 0.000 1.051 59 K CA 0.588 56.783 56.287 -0.153 0.000 0.941 59 K CB -0.461 31.873 32.500 -0.278 0.000 0.719 59 K HN 0.103 nan 8.250 nan 0.000 0.440 60 F N 2.028 122.072 119.950 0.158 0.000 2.069 60 F HA -0.136 4.391 4.527 0.000 0.000 0.298 60 F C 2.429 178.379 175.800 0.251 0.000 1.113 60 F CA 0.931 59.086 58.000 0.258 0.000 1.214 60 F CB -1.119 37.967 39.000 0.143 0.000 0.978 60 F HN -0.123 nan 8.300 nan 0.000 0.474 61 L N -0.403 121.015 121.223 0.324 0.000 2.089 61 L HA -0.261 4.079 4.340 0.000 0.000 0.213 61 L C 2.360 179.312 176.870 0.135 0.000 1.079 61 L CA 1.371 56.331 54.840 0.199 0.000 0.758 61 L CB -0.537 41.605 42.059 0.137 0.000 0.891 61 L HN 0.051 nan 8.230 nan 0.000 0.433 62 R N -1.322 119.206 120.500 0.047 0.000 2.366 62 R HA -0.110 4.231 4.340 0.000 0.000 0.201 62 R C 0.951 177.155 176.300 -0.161 0.000 1.057 62 R CA 0.286 56.341 56.100 -0.076 0.000 1.086 62 R CB 0.026 30.231 30.300 -0.157 0.000 0.914 62 R HN 0.298 nan 8.270 nan 0.000 0.476 63 Y N -1.477 118.861 120.300 0.063 0.000 3.173 63 Y HA 0.067 4.617 4.550 0.000 0.000 0.210 63 Y C 1.724 177.649 175.900 0.042 0.000 0.894 63 Y CA 0.623 58.756 58.100 0.054 0.000 0.986 63 Y CB -0.016 38.487 38.460 0.072 0.000 1.094 63 Y HN 0.001 nan 8.280 nan 0.000 0.463 64 N N -1.544 117.300 118.700 0.241 0.000 3.234 64 N HA 0.207 4.947 4.740 0.000 0.000 0.237 64 N C -2.297 173.268 175.510 0.093 0.000 1.372 64 N CA -0.075 53.052 53.050 0.128 0.000 1.273 64 N CB -0.836 37.715 38.487 0.108 0.000 0.973 64 N HN 0.337 nan 8.380 nan 0.000 0.898 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.129 63.100 0.048 0.000 0.000 65 P CB 0.000 31.720 31.700 0.034 0.000 0.000