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 1vt2_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MKAKELREKS VEELNTELLN LLREQFNLRM QAASGQLQQS HLLKQVRRDV DATA SEQUENCE ARVKTLLNEK AGA 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 K N 0.647 121.049 120.400 0.004 0.000 2.387 2 K HA 0.757 5.077 4.320 0.000 0.000 0.311 2 K C 1.229 177.831 176.600 0.003 0.000 1.263 2 K CA 0.292 56.581 56.287 0.003 0.000 0.836 2 K CB 0.103 32.604 32.500 0.002 0.000 3.405 2 K HN -0.056 nan 8.250 nan 0.000 1.155 3 A N 1.111 123.932 122.820 0.003 0.000 2.035 3 A HA 0.070 4.390 4.320 0.000 0.000 0.208 3 A C 1.455 179.041 177.584 0.002 0.000 1.206 3 A CA 0.716 52.755 52.037 0.002 0.000 0.773 3 A CB -0.172 18.829 19.000 0.002 0.000 0.878 3 A HN 0.323 nan 8.150 nan 0.000 0.469 4 K N 1.414 121.816 120.400 0.003 0.000 2.442 4 K HA -0.086 4.234 4.320 0.000 0.000 0.200 4 K C -0.121 176.481 176.600 0.003 0.000 1.045 4 K CA 0.921 57.209 56.287 0.003 0.000 0.937 4 K CB 0.038 32.540 32.500 0.003 0.000 0.757 4 K HN 0.333 nan 8.250 nan 0.000 0.474 5 E N 1.026 121.229 120.200 0.004 0.000 2.282 5 E HA 0.244 4.594 4.350 0.000 0.000 0.247 5 E C -0.756 175.846 176.600 0.003 0.000 1.113 5 E CA -0.013 56.389 56.400 0.004 0.000 1.095 5 E CB 0.019 29.722 29.700 0.005 0.000 1.328 5 E HN 0.155 nan 8.360 nan 0.000 0.463 6 L N 0.592 121.816 121.223 0.003 0.000 2.676 6 L HA 0.331 4.671 4.340 0.000 0.000 0.262 6 L C 0.242 177.114 176.870 0.002 0.000 0.932 6 L CA -0.653 54.188 54.840 0.002 0.000 0.932 6 L CB 2.044 44.105 42.059 0.002 0.000 1.355 6 L HN 0.290 nan 8.230 nan 0.000 0.421 7 R N 2.587 123.088 120.500 0.002 0.000 3.322 7 R HA -0.120 4.220 4.340 0.000 0.000 0.266 7 R C -0.536 175.765 176.300 0.002 0.000 1.072 7 R CA 0.867 56.968 56.100 0.002 0.000 0.715 7 R CB -0.528 29.773 30.300 0.001 0.000 1.199 7 R HN 0.696 nan 8.270 nan 0.000 0.421 8 E N 1.480 121.681 120.200 0.002 0.000 2.916 8 E HA 0.151 4.501 4.350 0.000 0.000 0.217 8 E C -0.661 175.940 176.600 0.001 0.000 1.100 8 E CA -0.994 55.407 56.400 0.002 0.000 0.891 8 E CB 1.101 30.803 29.700 0.002 0.000 1.311 8 E HN 0.256 nan 8.360 nan 0.000 0.421 9 K N 0.754 121.155 120.400 0.001 0.000 5.530 9 K HA -0.238 4.082 4.320 0.000 0.000 0.493 9 K C 0.444 177.045 176.600 0.001 0.000 1.192 9 K CA 0.823 57.110 56.287 0.001 0.000 1.270 9 K CB -1.424 31.076 32.500 0.001 0.000 1.888 9 K HN 0.404 nan 8.250 nan 0.000 0.326 10 S N 2.632 118.333 115.700 0.001 0.000 2.380 10 S HA -0.164 4.306 4.470 0.000 0.000 0.229 10 S C 1.591 176.191 174.600 0.001 0.000 1.043 10 S CA 1.520 59.720 58.200 0.001 0.000 1.038 10 S CB -0.044 63.156 63.200 0.001 0.000 0.872 10 S HN 0.484 nan 8.310 nan 0.000 0.456 11 V N 1.639 121.553 119.914 0.000 0.000 2.982 11 V HA -0.154 3.966 4.120 0.000 0.000 0.265 11 V C 2.147 178.240 176.094 -0.000 0.000 1.122 11 V CA 1.768 64.068 62.300 -0.000 0.000 1.143 11 V CB -0.913 30.910 31.823 -0.001 0.000 0.726 11 V HN 0.540 nan 8.190 nan 0.000 0.507 12 E N -0.381 119.819 120.200 0.000 0.000 2.042 12 E HA -0.122 4.228 4.350 0.000 0.000 0.189 12 E C 2.227 178.828 176.600 0.001 0.000 0.974 12 E CA 0.693 57.094 56.400 0.001 0.000 0.806 12 E CB -0.173 29.527 29.700 0.001 0.000 0.769 12 E HN 0.519 nan 8.360 nan 0.000 0.451 13 E N 0.980 121.181 120.200 0.002 0.000 2.236 13 E HA -0.237 4.113 4.350 0.000 0.000 0.205 13 E C 2.189 178.790 176.600 0.002 0.000 1.028 13 E CA 1.043 57.444 56.400 0.002 0.000 0.827 13 E CB -0.259 29.442 29.700 0.003 0.000 0.735 13 E HN 0.358 nan 8.360 nan 0.000 0.470 14 L N -0.113 121.111 121.223 0.001 0.000 2.109 14 L HA -0.119 4.221 4.340 0.000 0.000 0.207 14 L C 1.348 178.218 176.870 -0.001 0.000 1.086 14 L CA 1.032 55.871 54.840 -0.000 0.000 0.760 14 L CB -0.430 41.628 42.059 -0.002 0.000 0.910 14 L HN 0.017 nan 8.230 nan 0.000 0.437 15 N N -0.902 117.798 118.700 -0.001 0.000 2.375 15 N HA 0.014 4.754 4.740 0.000 0.000 0.220 15 N C 0.729 176.240 175.510 0.001 0.000 1.170 15 N CA 0.026 53.075 53.050 -0.001 0.000 0.833 15 N CB 0.344 38.830 38.487 -0.002 0.000 1.069 15 N HN 0.263 nan 8.380 nan 0.000 0.479 16 T N -0.567 113.988 114.554 0.003 0.000 3.111 16 T HA 0.027 4.377 4.350 0.000 0.000 0.236 16 T C 1.492 176.196 174.700 0.007 0.000 0.984 16 T CA 0.194 62.297 62.100 0.005 0.000 1.195 16 T CB -0.017 68.855 68.868 0.006 0.000 0.929 16 T HN 0.108 nan 8.240 nan 0.000 0.431 17 E N 1.259 121.463 120.200 0.006 0.000 2.265 17 E HA -0.038 4.312 4.350 0.000 0.000 0.196 17 E C 1.993 178.597 176.600 0.007 0.000 0.996 17 E CA 0.262 56.667 56.400 0.008 0.000 0.832 17 E CB -0.114 29.591 29.700 0.007 0.000 0.756 17 E HN 0.144 nan 8.360 nan 0.000 0.491 18 L N 0.438 121.662 121.223 0.002 0.000 2.189 18 L HA -0.167 4.173 4.340 0.000 0.000 0.214 18 L C 1.176 178.046 176.870 0.000 0.000 1.097 18 L CA 1.580 56.419 54.840 -0.003 0.000 0.764 18 L CB -0.112 41.943 42.059 -0.007 0.000 0.900 18 L HN 0.184 nan 8.230 nan 0.000 0.436 19 L N -0.600 120.627 121.223 0.007 0.000 2.965 19 L HA 0.165 4.505 4.340 0.000 0.000 0.254 19 L C 1.167 178.049 176.870 0.020 0.000 1.220 19 L CA 0.001 54.848 54.840 0.013 0.000 1.023 19 L CB 0.083 42.148 42.059 0.011 0.000 1.355 19 L HN 0.102 nan 8.230 nan 0.000 0.545 20 N N -0.704 118.009 118.700 0.021 0.000 2.513 20 N HA 0.161 4.901 4.740 0.000 0.000 0.196 20 N C 1.293 176.826 175.510 0.039 0.000 1.041 20 N CA 0.686 53.752 53.050 0.027 0.000 0.916 20 N CB 0.051 38.552 38.487 0.022 0.000 1.172 20 N HN 0.126 nan 8.380 nan 0.000 0.444 21 L N 0.923 122.170 121.223 0.040 0.000 2.627 21 L HA 0.143 4.483 4.340 0.000 0.000 0.233 21 L C 0.576 177.495 176.870 0.083 0.000 1.144 21 L CA -0.175 54.703 54.840 0.062 0.000 0.892 21 L CB -0.091 41.999 42.059 0.051 0.000 1.039 21 L HN 0.157 nan 8.230 nan 0.000 0.442 22 L N -0.365 120.894 121.223 0.059 0.000 2.491 22 L HA -0.004 4.336 4.340 0.000 0.000 0.164 22 L C 2.042 178.992 176.870 0.134 0.000 0.979 22 L CA 0.626 55.497 54.840 0.052 0.000 1.124 22 L CB -0.010 42.064 42.059 0.025 0.000 1.685 22 L HN 0.101 nan 8.230 nan 0.000 0.467 23 R N 0.141 120.716 120.500 0.125 0.000 2.200 23 R HA -0.136 4.204 4.340 0.000 0.000 0.234 23 R C 1.489 177.868 176.300 0.132 0.000 1.127 23 R CA 1.265 57.485 56.100 0.199 0.000 0.989 23 R CB -0.829 29.552 30.300 0.135 0.000 0.869 23 R HN 0.632 nan 8.270 nan 0.000 0.459 24 E N 0.389 120.641 120.200 0.086 0.000 2.502 24 E HA -0.105 4.245 4.350 0.000 0.000 0.194 24 E C 1.572 178.200 176.600 0.047 0.000 1.062 24 E CA 0.314 56.746 56.400 0.052 0.000 0.867 24 E CB 0.234 29.956 29.700 0.037 0.000 0.888 24 E HN 0.417 nan 8.360 nan 0.000 0.510 25 Q N -1.066 118.779 119.800 0.076 0.000 2.279 25 Q HA 0.027 4.367 4.340 0.000 0.000 0.261 25 Q C 1.428 177.474 176.000 0.077 0.000 0.796 25 Q CA -0.186 55.652 55.803 0.059 0.000 0.971 25 Q CB 0.084 28.857 28.738 0.057 0.000 1.179 25 Q HN 0.195 nan 8.270 nan 0.000 0.505 26 F N 1.514 121.461 119.950 -0.005 0.000 2.074 26 F HA 0.093 4.620 4.527 -0.000 0.000 0.293 26 F C 1.380 177.176 175.800 -0.006 0.000 1.116 26 F CA 2.010 60.007 58.000 -0.005 0.000 1.212 26 F CB -0.145 38.853 39.000 -0.004 0.000 0.998 26 F HN 0.066 nan 8.300 nan 0.000 0.471 27 N N 0.761 119.469 118.700 0.013 0.000 2.381 27 N HA -0.141 4.599 4.740 0.000 0.000 0.182 27 N C 2.032 177.462 175.510 -0.134 0.000 1.025 27 N CA 0.732 53.711 53.050 -0.119 0.000 0.888 27 N CB -0.133 38.414 38.487 0.100 0.000 0.965 27 N HN 0.333 nan 8.380 nan 0.000 0.438 28 L N 1.155 122.332 121.223 -0.077 0.000 2.056 28 L HA -0.052 4.288 4.340 0.000 0.000 0.207 28 L C 1.236 178.036 176.870 -0.115 0.000 1.078 28 L CA 1.719 56.515 54.840 -0.073 0.000 0.749 28 L CB -0.315 41.722 42.059 -0.037 0.000 0.901 28 L HN 0.120 nan 8.230 nan 0.000 0.433 29 R N -0.686 119.718 120.500 -0.159 0.000 2.328 29 R HA 0.017 4.357 4.340 0.000 0.000 0.200 29 R C 1.472 177.623 176.300 -0.249 0.000 0.983 29 R CA 0.131 56.125 56.100 -0.177 0.000 1.062 29 R CB -0.003 30.204 30.300 -0.156 0.000 0.956 29 R HN 0.322 nan 8.270 nan 0.000 0.479 30 M N 0.147 119.579 119.600 -0.280 0.000 2.404 30 M HA 0.069 4.549 4.480 0.000 0.000 0.271 30 M C 0.304 176.520 176.300 -0.140 0.000 1.128 30 M CA 0.852 56.004 55.300 -0.246 0.000 0.982 30 M CB 0.566 32.982 32.600 -0.306 0.000 1.445 30 M HN 0.145 nan 8.290 nan 0.000 0.495 31 Q N -1.154 118.576 119.800 -0.117 0.000 2.280 31 Q HA 0.272 4.612 4.340 0.000 0.000 0.228 31 Q C 1.509 177.467 176.000 -0.070 0.000 0.857 31 Q CA 0.307 56.062 55.803 -0.080 0.000 0.939 31 Q CB 0.498 29.194 28.738 -0.071 0.000 1.114 31 Q HN 0.513 nan 8.270 nan 0.000 0.514 32 A N 0.525 123.299 122.820 -0.077 0.000 2.248 32 A HA 0.171 4.491 4.320 0.000 0.000 0.210 32 A C 1.573 179.126 177.584 -0.053 0.000 1.174 32 A CA 1.365 53.365 52.037 -0.062 0.000 0.750 32 A CB -0.141 18.822 19.000 -0.062 0.000 0.780 32 A HN 0.343 nan 8.150 nan 0.000 0.478 33 A N -2.342 120.444 122.820 -0.057 0.000 1.817 33 A HA 0.303 4.623 4.320 0.000 0.000 0.204 33 A C 1.589 179.149 177.584 -0.040 0.000 1.741 33 A CA 0.776 52.786 52.037 -0.046 0.000 1.196 33 A CB -0.276 18.694 19.000 -0.050 0.000 1.211 33 A HN 0.254 nan 8.150 nan 0.000 0.450 34 S N 0.852 116.525 115.700 -0.045 0.000 2.754 34 S HA 0.359 4.829 4.470 0.000 0.000 0.223 34 S C 1.133 175.714 174.600 -0.032 0.000 0.951 34 S CA 0.536 58.714 58.200 -0.036 0.000 0.954 34 S CB -0.622 62.555 63.200 -0.038 0.000 0.780 34 S HN 1.672 nan 8.310 nan 0.000 0.509 35 G N 2.171 110.952 108.800 -0.033 0.000 2.372 35 G HA2 -0.246 3.714 3.960 0.000 0.000 0.290 35 G HA3 -0.246 3.714 3.960 0.000 0.000 0.290 35 G C -0.352 174.531 174.900 -0.029 0.000 0.965 35 G CA 0.148 45.231 45.100 -0.029 0.000 1.263 35 G HN 0.544 nan 8.290 nan 0.000 0.498 36 Q N -1.021 118.758 119.800 -0.035 0.000 2.423 36 Q HA 0.713 5.053 4.340 0.000 0.000 0.278 36 Q C 0.483 176.458 176.000 -0.041 0.000 1.097 36 Q CA -1.291 54.491 55.803 -0.034 0.000 0.809 36 Q CB 2.176 30.894 28.738 -0.033 0.000 1.391 36 Q HN 0.525 nan 8.270 nan 0.000 0.428 37 L N 1.917 123.117 121.223 -0.038 0.000 3.086 37 L HA -0.295 4.045 4.340 0.000 0.000 0.560 37 L C 0.474 177.308 176.870 -0.060 0.000 1.001 37 L CA 0.390 55.201 54.840 -0.048 0.000 1.293 37 L CB -0.329 41.694 42.059 -0.059 0.000 1.368 37 L HN 0.867 nan 8.230 nan 0.000 0.663 38 Q N 1.382 121.152 119.800 -0.049 0.000 2.403 38 Q HA -0.033 4.307 4.340 0.000 0.000 0.203 38 Q C 0.135 176.091 176.000 -0.073 0.000 0.932 38 Q CA 0.111 55.887 55.803 -0.046 0.000 0.945 38 Q CB 0.202 28.928 28.738 -0.020 0.000 1.045 38 Q HN 0.518 nan 8.270 nan 0.000 0.511 39 Q N 0.479 120.197 119.800 -0.137 0.000 2.359 39 Q HA 0.073 4.413 4.340 0.000 0.000 0.249 39 Q C 0.594 176.364 176.000 -0.383 0.000 1.181 39 Q CA 0.100 55.698 55.803 -0.340 0.000 0.897 39 Q CB 0.668 29.120 28.738 -0.477 0.000 1.424 39 Q HN 0.098 nan 8.270 nan 0.000 0.478 40 S N 1.337 116.904 115.700 -0.221 0.000 2.368 40 S HA -0.190 4.280 4.470 0.000 0.000 0.224 40 S C 1.253 175.776 174.600 -0.128 0.000 1.029 40 S CA 1.462 59.589 58.200 -0.121 0.000 0.988 40 S CB -0.327 62.860 63.200 -0.021 0.000 0.838 40 S HN 0.939 nan 8.310 nan 0.000 0.462 41 H N 0.871 119.939 119.070 -0.004 0.000 2.566 41 H HA 0.139 4.695 4.556 0.000 0.000 0.285 41 H C 1.683 177.010 175.328 -0.002 0.000 1.041 41 H CA 0.654 56.701 56.048 -0.002 0.000 1.207 41 H CB -0.475 29.286 29.762 -0.001 0.000 1.353 41 H HN 0.288 nan 8.280 nan 0.000 0.604 42 L N -0.121 120.926 121.223 -0.295 0.000 1.988 42 L HA -0.178 4.162 4.340 0.000 0.000 0.207 42 L C 1.841 178.679 176.870 -0.053 0.000 1.071 42 L CA 0.921 55.663 54.840 -0.164 0.000 0.744 42 L CB -0.252 41.688 42.059 -0.198 0.000 0.893 42 L HN 0.320 nan 8.230 nan 0.000 0.433 43 L N 0.275 121.466 121.223 -0.055 0.000 2.034 43 L HA -0.325 4.015 4.340 0.000 0.000 0.217 43 L C 2.616 179.486 176.870 0.000 0.000 1.077 43 L CA 1.956 56.781 54.840 -0.025 0.000 0.769 43 L CB -1.518 40.526 42.059 -0.025 0.000 0.890 43 L HN 0.325 nan 8.230 nan 0.000 0.435 44 K N -0.244 120.165 120.400 0.015 0.000 2.009 44 K HA -0.166 4.154 4.320 0.000 0.000 0.210 44 K C 1.297 177.920 176.600 0.039 0.000 1.049 44 K CA 0.935 57.242 56.287 0.033 0.000 0.929 44 K CB -0.177 32.356 32.500 0.056 0.000 0.714 44 K HN 0.219 nan 8.250 nan 0.000 0.440 45 Q N -1.211 118.623 119.800 0.056 0.000 2.697 45 Q HA 0.140 4.480 4.340 0.000 0.000 0.196 45 Q C 0.525 176.545 176.000 0.033 0.000 1.121 45 Q CA 1.240 57.075 55.803 0.054 0.000 1.151 45 Q CB 0.585 29.374 28.738 0.085 0.000 1.250 45 Q HN 0.095 nan 8.270 nan 0.000 0.658 46 V N -1.768 118.165 119.914 0.031 0.000 1.963 46 V HA -0.397 3.723 4.120 0.000 0.000 0.089 46 V C 1.018 177.126 176.094 0.023 0.000 0.495 46 V CA 2.241 64.556 62.300 0.025 0.000 1.412 46 V CB -1.617 30.219 31.823 0.022 0.000 1.645 46 V HN 0.779 nan 8.190 nan 0.000 0.889 47 R N -0.259 120.254 120.500 0.022 0.000 2.242 47 R HA 0.297 4.637 4.340 0.000 0.000 0.138 47 R C 2.117 178.428 176.300 0.018 0.000 2.004 47 R CA 0.181 56.292 56.100 0.019 0.000 1.618 47 R CB 0.103 30.414 30.300 0.018 0.000 1.371 47 R HN 0.316 nan 8.270 nan 0.000 0.480 48 R N 1.083 121.594 120.500 0.018 0.000 2.165 48 R HA -0.198 4.142 4.340 0.000 0.000 0.254 48 R C 1.586 177.895 176.300 0.014 0.000 1.153 48 R CA 2.367 58.477 56.100 0.015 0.000 0.971 48 R CB -0.341 29.968 30.300 0.015 0.000 0.878 48 R HN 0.430 nan 8.270 nan 0.000 0.449 49 D N -0.514 119.896 120.400 0.016 0.000 2.219 49 D HA -0.080 4.560 4.640 0.000 0.000 0.205 49 D C 1.763 178.071 176.300 0.013 0.000 0.970 49 D CA 0.949 54.957 54.000 0.014 0.000 0.851 49 D CB 0.044 40.853 40.800 0.016 0.000 0.943 49 D HN 0.110 nan 8.370 nan 0.000 0.488 50 V N 1.335 121.257 119.914 0.014 0.000 2.667 50 V HA -0.115 4.005 4.120 0.000 0.000 0.252 50 V C 2.434 178.535 176.094 0.011 0.000 1.065 50 V CA 1.294 63.602 62.300 0.013 0.000 1.083 50 V CB -0.777 31.056 31.823 0.016 0.000 0.692 50 V HN 0.135 nan 8.190 nan 0.000 0.468 51 A N 0.181 123.007 122.820 0.011 0.000 2.259 51 A HA -0.129 4.191 4.320 0.000 0.000 0.212 51 A C 2.347 179.936 177.584 0.008 0.000 1.178 51 A CA 1.362 53.404 52.037 0.009 0.000 0.734 51 A CB -0.368 18.637 19.000 0.009 0.000 0.774 51 A HN 0.603 nan 8.150 nan 0.000 0.481 52 R N -1.615 118.890 120.500 0.008 0.000 2.191 52 R HA 0.093 4.433 4.340 0.000 0.000 0.196 52 R C 1.525 177.829 176.300 0.007 0.000 0.991 52 R CA 0.824 56.928 56.100 0.007 0.000 1.075 52 R CB -0.145 30.160 30.300 0.007 0.000 1.040 52 R HN 0.294 nan 8.270 nan 0.000 0.526 53 V N 1.791 121.710 119.914 0.008 0.000 3.026 53 V HA -0.193 3.927 4.120 0.000 0.000 0.265 53 V C 1.736 177.833 176.094 0.006 0.000 1.121 53 V CA 1.675 63.979 62.300 0.007 0.000 1.142 53 V CB -0.564 31.264 31.823 0.008 0.000 0.730 53 V HN 0.258 nan 8.190 nan 0.000 0.503 54 K N -0.543 119.861 120.400 0.006 0.000 2.214 54 K HA 0.051 4.371 4.320 0.000 0.000 0.210 54 K C 2.319 178.922 176.600 0.005 0.000 1.036 54 K CA 0.999 57.289 56.287 0.006 0.000 0.958 54 K CB -0.352 32.152 32.500 0.006 0.000 0.973 54 K HN 0.290 nan 8.250 nan 0.000 0.466 55 T N 2.868 117.425 114.554 0.005 0.000 2.624 55 T HA -0.136 4.214 4.350 0.000 0.000 0.268 55 T C 1.565 176.267 174.700 0.004 0.000 1.041 55 T CA 1.204 63.307 62.100 0.004 0.000 1.159 55 T CB -0.126 68.745 68.868 0.005 0.000 0.863 55 T HN 0.025 nan 8.240 nan 0.000 0.434 56 L N 0.756 121.982 121.223 0.004 0.000 2.551 56 L HA 0.156 4.496 4.340 0.000 0.000 0.228 56 L C 1.971 178.843 176.870 0.003 0.000 1.153 56 L CA 0.828 55.670 54.840 0.003 0.000 0.851 56 L CB -1.140 40.921 42.059 0.004 0.000 0.959 56 L HN 0.308 nan 8.230 nan 0.000 0.451 57 L N -0.488 120.737 121.223 0.003 0.000 2.529 57 L HA 0.037 4.377 4.340 0.000 0.000 0.223 57 L C 1.530 178.401 176.870 0.003 0.000 1.113 57 L CA 0.587 55.428 54.840 0.003 0.000 0.861 57 L CB -0.155 41.906 42.059 0.003 0.000 1.012 57 L HN 0.219 nan 8.230 nan 0.000 0.461 58 N N 0.750 119.452 118.700 0.003 0.000 2.333 58 N HA -0.136 4.604 4.740 0.000 0.000 0.178 58 N C 1.479 176.990 175.510 0.002 0.000 1.018 58 N CA 0.963 54.014 53.050 0.002 0.000 0.882 58 N CB 0.141 38.630 38.487 0.003 0.000 0.984 58 N HN 0.497 nan 8.380 nan 0.000 0.434 59 E N 0.327 120.528 120.200 0.002 0.000 2.515 59 E HA -0.130 4.220 4.350 0.000 0.000 0.201 59 E C 0.848 177.449 176.600 0.002 0.000 1.071 59 E CA 0.604 57.005 56.400 0.002 0.000 0.880 59 E CB -0.199 29.502 29.700 0.002 0.000 0.828 59 E HN 0.160 nan 8.360 nan 0.000 0.540 60 K N 1.671 122.072 120.400 0.002 0.000 2.911 60 K HA 0.184 4.504 4.320 0.000 0.000 0.239 60 K C -0.497 176.104 176.600 0.001 0.000 1.090 60 K CA -0.088 56.200 56.287 0.001 0.000 1.225 60 K CB -0.000 32.501 32.500 0.001 0.000 1.087 60 K HN 0.139 nan 8.250 nan 0.000 0.464 61 A N 0.542 123.363 122.820 0.001 0.000 2.527 61 A HA 0.436 4.756 4.320 0.000 0.000 0.313 61 A C 1.054 178.638 177.584 0.001 0.000 1.410 61 A CA 0.278 52.316 52.037 0.001 0.000 1.060 61 A CB -0.320 18.681 19.000 0.001 0.000 1.137 61 A HN 0.639 nan 8.150 nan 0.000 0.542 62 G N 0.707 109.507 108.800 0.001 0.000 2.225 62 G HA2 0.169 4.129 3.960 0.000 0.000 0.254 62 G HA3 0.169 4.129 3.960 0.000 0.000 0.254 62 G C 0.446 175.347 174.900 0.001 0.000 0.988 62 G CA 0.608 45.709 45.100 0.001 0.000 0.625 62 G HN 2.320 nan 8.290 nan 0.000 0.527 63 A N 0.000 122.820 122.820 0.001 0.000 2.254 63 A HA 0.000 4.320 4.320 0.000 0.000 0.244 63 A CA 0.000 52.037 52.037 0.001 0.000 0.836 63 A CB 0.000 19.000 19.000 0.001 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486