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 3d54_1_G DATA FIRST_RESID 1 DATA SEQUENCE MPLFKFAIDV QYRSNVRDPR GETIERVLRE EKGLPVKKLR LGKSIHLEVE DATA SEQUENCE AENKEKAYEI VKKACEELLV NPVVEEYEVR EL 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 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 P HA 0.803 nan 4.420 nan 0.000 0.350 2 P C -1.532 175.798 177.300 0.050 0.000 1.178 2 P CA -0.743 62.378 63.100 0.034 0.000 0.790 2 P CB 1.523 33.209 31.700 -0.025 0.000 1.448 3 L N -2.976 118.184 121.223 -0.104 0.000 2.313 3 L HA 0.825 5.165 4.340 0.000 0.000 0.268 3 L C -1.060 175.636 176.870 -0.290 0.000 1.010 3 L CA -0.746 54.047 54.840 -0.077 0.000 0.814 3 L CB 1.469 43.474 42.059 -0.089 0.000 1.304 3 L HN 0.139 nan 8.230 nan 0.000 0.441 4 F N 0.185 120.141 119.950 0.010 0.000 3.482 4 F HA 0.344 4.871 4.527 0.000 0.000 0.383 4 F C -0.429 175.324 175.800 -0.079 0.000 1.242 4 F CA -0.619 57.357 58.000 -0.039 0.000 1.339 4 F CB 1.499 40.560 39.000 0.101 0.000 1.855 4 F HN 0.480 nan 8.300 nan 0.000 0.731 5 K N 3.028 123.384 120.400 -0.073 0.000 2.218 5 K HA 0.683 5.003 4.320 0.000 0.000 0.276 5 K C -1.161 175.236 176.600 -0.337 0.000 1.022 5 K CA -0.164 56.067 56.287 -0.094 0.000 0.946 5 K CB 1.209 33.645 32.500 -0.106 0.000 1.000 5 K HN 0.325 nan 8.250 nan 0.000 0.468 6 F N -0.040 119.913 119.950 0.006 0.000 2.692 6 F HA 0.610 5.137 4.527 0.000 0.000 0.320 6 F C -0.784 174.953 175.800 -0.104 0.000 1.123 6 F CA -0.846 57.138 58.000 -0.026 0.000 0.961 6 F CB 2.080 41.072 39.000 -0.012 0.000 1.383 6 F HN 0.461 nan 8.300 nan 0.000 0.483 7 A N 1.758 124.681 122.820 0.172 0.000 2.456 7 A HA 0.755 5.075 4.320 0.000 0.000 0.288 7 A C -1.521 176.140 177.584 0.129 0.000 1.042 7 A CA -0.377 51.692 52.037 0.053 0.000 0.738 7 A CB 0.641 19.554 19.000 -0.145 0.000 1.266 7 A HN 0.606 nan 8.150 nan 0.000 0.407 8 I N 1.330 121.988 120.570 0.147 0.000 2.359 8 I HA 0.335 4.505 4.170 0.000 0.000 0.294 8 I C -0.495 175.702 176.117 0.132 0.000 0.987 8 I CA -0.317 61.061 61.300 0.129 0.000 1.225 8 I CB 1.920 39.988 38.000 0.113 0.000 1.366 8 I HN 0.700 nan 8.210 nan 0.000 0.466 9 D N 5.550 126.024 120.400 0.124 0.000 2.472 9 D HA 0.390 5.030 4.640 0.000 0.000 0.234 9 D C -0.724 175.649 176.300 0.121 0.000 1.088 9 D CA -0.229 53.833 54.000 0.103 0.000 0.882 9 D CB 1.045 41.893 40.800 0.080 0.000 1.037 9 D HN 0.117 nan 8.370 nan 0.000 0.520 10 V N 2.829 122.808 119.914 0.109 0.000 2.785 10 V HA 0.596 4.716 4.120 0.000 0.000 0.300 10 V C 0.165 176.310 176.094 0.085 0.000 1.062 10 V CA -0.368 62.003 62.300 0.118 0.000 1.029 10 V CB 1.615 33.486 31.823 0.080 0.000 1.024 10 V HN 0.523 nan 8.190 nan 0.000 0.477 11 Q N 0.575 120.445 119.800 0.116 0.000 2.578 11 Q HA 0.443 4.783 4.340 0.000 0.000 0.284 11 Q C -1.646 174.490 176.000 0.227 0.000 0.960 11 Q CA -0.629 55.234 55.803 0.100 0.000 0.809 11 Q CB 1.482 30.270 28.738 0.083 0.000 1.462 11 Q HN 0.559 nan 8.270 nan 0.000 0.392 12 Y N 1.283 121.600 120.300 0.029 0.000 2.346 12 Y HA 0.322 4.872 4.550 0.000 0.000 0.330 12 Y C 0.832 176.748 175.900 0.027 0.000 1.178 12 Y CA -0.187 57.928 58.100 0.024 0.000 1.331 12 Y CB 0.565 39.035 38.460 0.016 0.000 1.253 12 Y HN 0.462 nan 8.280 nan 0.000 0.529 13 R N 0.887 121.474 120.500 0.144 0.000 2.861 13 R HA 0.005 4.345 4.340 0.000 0.000 0.268 13 R C 1.413 177.760 176.300 0.077 0.000 1.027 13 R CA 0.333 56.483 56.100 0.084 0.000 1.163 13 R CB 0.333 30.656 30.300 0.038 0.000 1.060 13 R HN 0.729 nan 8.270 nan 0.000 0.483 14 S N 1.548 117.282 115.700 0.056 0.000 2.374 14 S HA -0.190 4.280 4.470 0.000 0.000 0.227 14 S C 1.555 176.178 174.600 0.038 0.000 1.037 14 S CA 1.875 60.103 58.200 0.046 0.000 1.024 14 S CB -0.306 62.914 63.200 0.033 0.000 0.861 14 S HN 0.735 nan 8.310 nan 0.000 0.456 15 N N 1.373 120.089 118.700 0.026 0.000 2.409 15 N HA -0.038 4.702 4.740 0.000 0.000 0.179 15 N C 0.239 175.757 175.510 0.013 0.000 1.032 15 N CA 0.386 53.446 53.050 0.016 0.000 0.898 15 N CB -0.359 38.132 38.487 0.007 0.000 0.971 15 N HN 0.247 nan 8.380 nan 0.000 0.441 16 V N 2.714 122.636 119.914 0.013 0.000 2.432 16 V HA 0.160 4.280 4.120 0.000 0.000 0.271 16 V C 0.567 176.697 176.094 0.059 0.000 1.046 16 V CA -0.880 61.420 62.300 -0.000 0.000 0.945 16 V CB 0.607 32.382 31.823 -0.081 0.000 0.992 16 V HN 0.389 nan 8.190 nan 0.000 0.471 17 R N 2.496 123.029 120.500 0.055 0.000 2.340 17 R HA 0.421 4.761 4.340 0.000 0.000 0.300 17 R C -0.607 175.778 176.300 0.142 0.000 1.069 17 R CA -0.282 55.867 56.100 0.082 0.000 0.984 17 R CB 0.705 31.035 30.300 0.050 0.000 1.003 17 R HN 0.653 nan 8.270 nan 0.000 0.459 18 D N 4.682 125.182 120.400 0.167 0.000 2.427 18 D HA 0.262 4.902 4.640 0.000 0.000 0.226 18 D C -1.632 174.720 176.300 0.086 0.000 1.076 18 D CA -2.566 51.551 54.000 0.195 0.000 0.849 18 D CB 1.611 42.486 40.800 0.125 0.000 1.052 18 D HN 0.453 nan 8.370 nan 0.000 0.515 19 P HA -0.104 nan 4.420 nan 0.000 0.221 19 P C 1.131 178.444 177.300 0.022 0.000 1.150 19 P CA 0.585 63.712 63.100 0.045 0.000 0.800 19 P CB 0.561 32.289 31.700 0.047 0.000 0.787 20 R N 0.040 120.547 120.500 0.011 0.000 2.070 20 R HA -0.039 4.301 4.340 0.000 0.000 0.233 20 R C 2.728 179.011 176.300 -0.028 0.000 1.137 20 R CA 1.794 57.882 56.100 -0.020 0.000 0.945 20 R CB -1.320 28.947 30.300 -0.055 0.000 0.845 20 R HN 0.230 nan 8.270 nan 0.000 0.430 21 G N 0.070 108.847 108.800 -0.038 0.000 2.534 21 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 21 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 21 G C 1.170 176.064 174.900 -0.009 0.000 1.128 21 G CA 0.119 45.200 45.100 -0.031 0.000 0.784 21 G HN 0.338 nan 8.290 nan 0.000 0.542 22 E N -0.367 119.834 120.200 0.002 0.000 2.318 22 E HA -0.014 4.336 4.350 0.000 0.000 0.193 22 E C 2.126 178.729 176.600 0.006 0.000 0.998 22 E CA 0.597 57.002 56.400 0.009 0.000 0.859 22 E CB 0.313 30.024 29.700 0.018 0.000 0.812 22 E HN 0.317 nan 8.360 nan 0.000 0.492 23 T N 0.547 115.102 114.554 0.003 0.000 3.014 23 T HA -0.004 4.346 4.350 0.000 0.000 0.263 23 T C 1.536 176.235 174.700 -0.002 0.000 1.078 23 T CA 0.342 62.443 62.100 0.002 0.000 1.135 23 T CB 0.103 68.972 68.868 0.002 0.000 0.895 23 T HN 0.054 nan 8.240 nan 0.000 0.480 24 I N 1.192 121.759 120.570 -0.005 0.000 2.584 24 I HA 0.055 4.225 4.170 0.000 0.000 0.255 24 I C 2.407 178.521 176.117 -0.005 0.000 1.145 24 I CA 0.805 62.100 61.300 -0.007 0.000 1.462 24 I CB -0.270 37.722 38.000 -0.013 0.000 1.102 24 I HN 0.229 nan 8.210 nan 0.000 0.433 25 E N 0.603 120.801 120.200 -0.003 0.000 2.110 25 E HA -0.224 4.127 4.350 0.000 0.000 0.193 25 E C 2.261 178.862 176.600 0.001 0.000 0.988 25 E CA 0.982 57.382 56.400 -0.000 0.000 0.804 25 E CB 0.045 29.746 29.700 0.002 0.000 0.745 25 E HN 0.358 nan 8.360 nan 0.000 0.458 26 R N -0.210 120.291 120.500 0.002 0.000 2.236 26 R HA -0.016 4.324 4.340 0.000 0.000 0.208 26 R C 2.186 178.487 176.300 0.001 0.000 1.036 26 R CA 0.467 56.569 56.100 0.003 0.000 1.001 26 R CB 0.307 30.610 30.300 0.004 0.000 0.896 26 R HN 0.110 nan 8.270 nan 0.000 0.464 27 V N 0.681 120.595 119.914 0.000 0.000 2.379 27 V HA -0.131 3.989 4.120 0.000 0.000 0.243 27 V C 2.012 178.106 176.094 -0.001 0.000 1.035 27 V CA 1.204 63.504 62.300 -0.001 0.000 1.035 27 V CB -0.150 31.672 31.823 -0.002 0.000 0.673 27 V HN 0.275 nan 8.190 nan 0.000 0.457 28 L N -0.391 120.831 121.223 -0.001 0.000 2.456 28 L HA -0.084 4.256 4.340 0.000 0.000 0.224 28 L C 2.488 179.359 176.870 0.000 0.000 1.148 28 L CA 1.302 56.142 54.840 -0.001 0.000 0.825 28 L CB -0.297 41.761 42.059 -0.001 0.000 0.937 28 L HN 0.242 nan 8.230 nan 0.000 0.450 29 R N -0.899 119.602 120.500 0.001 0.000 2.250 29 R HA 0.041 4.381 4.340 0.000 0.000 0.194 29 R C 1.680 177.981 176.300 0.002 0.000 0.927 29 R CA 0.309 56.410 56.100 0.002 0.000 1.052 29 R CB 0.510 30.811 30.300 0.002 0.000 1.055 29 R HN 0.273 nan 8.270 nan 0.000 0.537 30 E N -0.811 119.390 120.200 0.001 0.000 2.256 30 E HA -0.049 4.301 4.350 0.000 0.000 0.198 30 E C 1.182 177.783 176.600 0.001 0.000 0.908 30 E CA 0.378 56.779 56.400 0.002 0.000 0.915 30 E CB 0.451 30.153 29.700 0.002 0.000 0.890 30 E HN 0.062 nan 8.360 nan 0.000 0.484 31 E N 0.698 120.898 120.200 0.001 0.000 2.140 31 E HA -0.019 4.331 4.350 0.000 0.000 0.191 31 E C 1.388 177.988 176.600 0.000 0.000 0.973 31 E CA 0.909 57.309 56.400 0.000 0.000 0.829 31 E CB 0.413 30.113 29.700 -0.000 0.000 0.781 31 E HN -0.144 nan 8.360 nan 0.000 0.466 32 K N -0.887 119.513 120.400 0.000 0.000 2.354 32 K HA 0.227 4.548 4.320 0.000 0.000 0.194 32 K C 0.972 177.572 176.600 0.000 0.000 1.038 32 K CA 0.666 56.953 56.287 -0.000 0.000 1.052 32 K CB 0.790 33.290 32.500 -0.001 0.000 0.861 32 K HN 0.249 nan 8.250 nan 0.000 0.535 33 G N 2.290 111.091 108.800 0.001 0.000 2.212 33 G HA2 -0.273 3.688 3.960 0.000 0.000 0.267 33 G HA3 -0.273 3.688 3.960 0.000 0.000 0.267 33 G C 0.037 174.937 174.900 0.001 0.000 1.002 33 G CA 0.385 45.486 45.100 0.001 0.000 0.729 33 G HN 0.236 nan 8.290 nan 0.000 0.517 34 L N 1.028 122.251 121.223 0.001 0.000 2.290 34 L HA 0.361 4.701 4.340 0.000 0.000 0.284 34 L C -1.405 175.466 176.870 0.002 0.000 1.078 34 L CA -2.140 52.701 54.840 0.001 0.000 0.815 34 L CB 0.879 42.938 42.059 0.001 0.000 1.162 34 L HN -0.089 nan 8.230 nan 0.000 0.435 35 P HA 0.047 nan 4.420 nan 0.000 0.244 35 P C -0.582 176.720 177.300 0.003 0.000 1.723 35 P CA 0.096 63.197 63.100 0.003 0.000 1.110 35 P CB -0.062 31.640 31.700 0.003 0.000 1.972 36 V N 3.202 123.118 119.914 0.003 0.000 2.435 36 V HA 0.329 4.449 4.120 0.000 0.000 0.290 36 V C 0.617 176.713 176.094 0.004 0.000 1.030 36 V CA -0.635 61.667 62.300 0.003 0.000 0.881 36 V CB 2.123 33.948 31.823 0.002 0.000 0.983 36 V HN 0.238 nan 8.190 nan 0.000 0.445 37 K N 3.276 123.679 120.400 0.005 0.000 2.159 37 K HA 0.422 4.742 4.320 0.000 0.000 0.266 37 K C -0.421 176.182 176.600 0.007 0.000 0.975 37 K CA -0.673 55.618 56.287 0.006 0.000 0.865 37 K CB 0.517 33.020 32.500 0.006 0.000 1.087 37 K HN 0.448 nan 8.250 nan 0.000 0.446 38 K N 2.317 122.722 120.400 0.007 0.000 3.353 38 K HA -0.168 4.152 4.320 0.000 0.000 0.272 38 K C -0.958 175.647 176.600 0.008 0.000 1.071 38 K CA 0.326 56.619 56.287 0.009 0.000 0.789 38 K CB -1.547 30.960 32.500 0.011 0.000 1.325 38 K HN 0.710 nan 8.250 nan 0.000 0.464 39 L N 1.420 122.646 121.223 0.005 0.000 2.367 39 L HA 0.210 4.550 4.340 0.000 0.000 0.275 39 L C 0.539 177.407 176.870 -0.002 0.000 1.129 39 L CA 0.051 54.891 54.840 0.000 0.000 0.839 39 L CB 0.379 42.435 42.059 -0.005 0.000 1.133 39 L HN 0.211 nan 8.230 nan 0.000 0.453 40 R N 5.058 125.554 120.500 -0.005 0.000 2.532 40 R HA 0.600 4.940 4.340 0.000 0.000 0.295 40 R C -1.240 175.034 176.300 -0.042 0.000 0.968 40 R CA -0.659 55.430 56.100 -0.018 0.000 0.916 40 R CB 1.715 32.015 30.300 0.001 0.000 1.124 40 R HN 0.518 nan 8.270 nan 0.000 0.463 41 L N 2.005 123.176 121.223 -0.087 0.000 2.342 41 L HA 0.653 4.993 4.340 0.000 0.000 0.276 41 L C -0.412 176.356 176.870 -0.170 0.000 0.997 41 L CA -0.028 54.748 54.840 -0.106 0.000 0.838 41 L CB 1.391 43.388 42.059 -0.104 0.000 1.224 41 L HN 0.826 nan 8.230 nan 0.000 0.416 42 G N 3.571 112.302 108.800 -0.115 0.000 3.251 42 G HA2 0.545 4.505 3.960 0.000 0.000 0.248 42 G HA3 0.545 4.505 3.960 0.000 0.000 0.248 42 G C -1.489 173.370 174.900 -0.068 0.000 1.320 42 G CA -0.745 44.285 45.100 -0.117 0.000 0.982 42 G HN 0.431 nan 8.290 nan 0.000 0.575 43 K N 0.058 120.438 120.400 -0.034 0.000 2.203 43 K HA 0.585 4.906 4.320 0.000 0.000 0.251 43 K C -0.923 175.687 176.600 0.018 0.000 0.944 43 K CA -0.607 55.672 56.287 -0.014 0.000 0.829 43 K CB 2.001 34.496 32.500 -0.008 0.000 1.125 43 K HN 0.537 nan 8.250 nan 0.000 0.430 44 S N 1.853 117.565 115.700 0.019 0.000 2.707 44 S HA 0.501 4.971 4.470 0.000 0.000 0.312 44 S C -0.452 174.188 174.600 0.067 0.000 1.116 44 S CA -0.871 57.368 58.200 0.064 0.000 1.078 44 S CB -0.068 63.175 63.200 0.072 0.000 0.997 44 S HN 0.483 nan 8.310 nan 0.000 0.477 45 I N 3.969 124.608 120.570 0.116 0.000 2.339 45 I HA 0.373 4.543 4.170 0.000 0.000 0.290 45 I C 0.286 176.551 176.117 0.247 0.000 0.994 45 I CA -0.568 60.801 61.300 0.115 0.000 1.191 45 I CB 0.989 39.026 38.000 0.063 0.000 1.343 45 I HN 0.663 nan 8.210 nan 0.000 0.458 46 H N 7.266 126.365 119.070 0.048 0.000 2.473 46 H HA 0.734 5.290 4.556 0.000 0.000 0.327 46 H C -0.608 174.764 175.328 0.074 0.000 1.105 46 H CA -0.917 55.173 56.048 0.070 0.000 1.280 46 H CB 1.649 31.443 29.762 0.054 0.000 1.450 46 H HN 0.473 nan 8.280 nan 0.000 0.492 47 L N 0.175 121.526 121.223 0.212 0.000 2.505 47 L HA 0.545 4.886 4.340 0.000 0.000 0.259 47 L C -1.135 175.857 176.870 0.203 0.000 0.952 47 L CA -1.004 53.935 54.840 0.165 0.000 0.840 47 L CB 2.673 44.800 42.059 0.114 0.000 1.358 47 L HN 0.525 nan 8.230 nan 0.000 0.409 48 E N 1.757 122.056 120.200 0.164 0.000 2.175 48 E HA 0.653 5.003 4.350 0.000 0.000 0.278 48 E C -1.501 175.215 176.600 0.194 0.000 0.969 48 E CA -0.723 55.783 56.400 0.177 0.000 0.796 48 E CB 2.298 32.066 29.700 0.112 0.000 1.104 48 E HN 0.570 nan 8.360 nan 0.000 0.395 49 V N 3.725 123.807 119.914 0.280 0.000 2.715 49 V HA 0.312 4.432 4.120 0.000 0.000 0.310 49 V C -0.448 175.805 176.094 0.264 0.000 1.054 49 V CA -0.714 61.732 62.300 0.242 0.000 0.928 49 V CB 1.825 33.800 31.823 0.253 0.000 1.007 49 V HN 0.740 nan 8.190 nan 0.000 0.437 50 E N 2.375 122.685 120.200 0.183 0.000 2.141 50 E HA 0.717 5.067 4.350 0.000 0.000 0.259 50 E C -0.638 176.056 176.600 0.157 0.000 0.883 50 E CA -0.189 56.319 56.400 0.180 0.000 0.744 50 E CB 1.330 31.098 29.700 0.113 0.000 1.150 50 E HN 0.919 nan 8.360 nan 0.000 0.420 51 A N 3.804 126.754 122.820 0.215 0.000 2.534 51 A HA 0.392 4.713 4.320 0.000 0.000 0.300 51 A C 0.129 177.817 177.584 0.172 0.000 1.223 51 A CA -0.588 51.529 52.037 0.133 0.000 0.666 51 A CB 1.073 20.097 19.000 0.040 0.000 1.316 51 A HN 0.569 nan 8.150 nan 0.000 0.468 52 E N 0.381 120.639 120.200 0.098 0.000 2.065 52 E HA 0.075 4.425 4.350 0.000 0.000 0.191 52 E C 0.000 176.682 176.600 0.136 0.000 0.960 52 E CA 0.495 56.958 56.400 0.105 0.000 0.824 52 E CB -0.055 29.680 29.700 0.058 0.000 0.793 52 E HN 0.623 nan 8.360 nan 0.000 0.459 53 N N 0.631 119.372 118.700 0.068 0.000 2.813 53 N HA 0.209 4.950 4.740 0.000 0.000 0.320 53 N C 0.872 176.335 175.510 -0.078 0.000 1.315 53 N CA -0.436 52.659 53.050 0.075 0.000 0.871 53 N CB 1.039 39.551 38.487 0.042 0.000 1.241 53 N HN -0.104 nan 8.380 nan 0.000 0.602 54 K N 0.749 121.141 120.400 -0.014 0.000 2.155 54 K HA -0.010 4.311 4.320 0.000 0.000 0.203 54 K C 1.321 177.852 176.600 -0.116 0.000 1.052 54 K CA 0.923 57.126 56.287 -0.140 0.000 0.948 54 K CB 0.152 32.708 32.500 0.094 0.000 0.728 54 K HN 0.411 nan 8.250 nan 0.000 0.448 55 E N 1.387 121.555 120.200 -0.054 0.000 2.047 55 E HA -0.124 4.226 4.350 0.000 0.000 0.191 55 E C 1.851 178.439 176.600 -0.019 0.000 0.987 55 E CA 0.941 57.323 56.400 -0.029 0.000 0.799 55 E CB -0.025 29.660 29.700 -0.025 0.000 0.752 55 E HN 0.152 nan 8.360 nan 0.000 0.449 56 K N 0.660 121.031 120.400 -0.050 0.000 2.209 56 K HA -0.007 4.313 4.320 0.000 0.000 0.204 56 K C 2.013 178.568 176.600 -0.075 0.000 1.048 56 K CA 0.875 57.136 56.287 -0.044 0.000 0.940 56 K CB -0.094 32.387 32.500 -0.032 0.000 0.729 56 K HN 0.063 nan 8.250 nan 0.000 0.451 57 A N 0.015 122.736 122.820 -0.165 0.000 1.897 57 A HA -0.165 4.155 4.320 0.000 0.000 0.215 57 A C 2.081 179.589 177.584 -0.127 0.000 1.181 57 A CA 0.956 52.883 52.037 -0.182 0.000 0.620 57 A CB -0.659 18.014 19.000 -0.545 0.000 0.821 57 A HN 0.321 nan 8.150 nan 0.000 0.443 58 Y N 1.435 121.636 120.300 -0.164 0.000 2.181 58 Y HA -0.219 4.332 4.550 0.000 0.000 0.288 58 Y C 2.391 178.162 175.900 -0.216 0.000 1.146 58 Y CA 2.213 60.178 58.100 -0.226 0.000 1.164 58 Y CB -0.135 38.293 38.460 -0.053 0.000 0.982 58 Y HN 0.623 nan 8.280 nan 0.000 0.515 59 E N -0.811 119.429 120.200 0.066 0.000 2.347 59 E HA -0.131 4.219 4.350 0.000 0.000 0.196 59 E C 1.781 178.342 176.600 -0.066 0.000 1.008 59 E CA 1.070 57.485 56.400 0.024 0.000 0.852 59 E CB -0.335 29.390 29.700 0.043 0.000 0.783 59 E HN 0.379 nan 8.360 nan 0.000 0.505 60 I N 1.147 121.648 120.570 -0.114 0.000 2.233 60 I HA -0.177 3.993 4.170 0.000 0.000 0.243 60 I C 2.290 178.305 176.117 -0.170 0.000 1.093 60 I CA 0.764 61.995 61.300 -0.115 0.000 1.380 60 I CB -0.605 37.339 38.000 -0.094 0.000 1.067 60 I HN 0.146 nan 8.210 nan 0.000 0.413 61 V N 0.994 120.723 119.914 -0.310 0.000 2.407 61 V HA -0.264 3.856 4.120 0.000 0.000 0.248 61 V C 2.478 178.426 176.094 -0.244 0.000 1.055 61 V CA 1.619 63.699 62.300 -0.367 0.000 1.049 61 V CB -0.716 30.664 31.823 -0.739 0.000 0.662 61 V HN 0.385 nan 8.190 nan 0.000 0.455 62 K N -0.506 119.769 120.400 -0.207 0.000 2.148 62 K HA -0.111 4.209 4.320 0.000 0.000 0.204 62 K C 2.310 178.874 176.600 -0.060 0.000 1.050 62 K CA 0.826 57.074 56.287 -0.065 0.000 0.942 62 K CB -0.074 32.425 32.500 -0.001 0.000 0.724 62 K HN 0.261 nan 8.250 nan 0.000 0.446 63 K N 0.110 120.467 120.400 -0.072 0.000 2.116 63 K HA 0.005 4.325 4.320 0.000 0.000 0.203 63 K C 1.930 178.481 176.600 -0.081 0.000 1.052 63 K CA 0.865 57.115 56.287 -0.061 0.000 0.952 63 K CB 0.072 32.544 32.500 -0.046 0.000 0.729 63 K HN 0.071 nan 8.250 nan 0.000 0.446 64 A N 0.381 123.143 122.820 -0.097 0.000 2.121 64 A HA -0.122 4.199 4.320 0.000 0.000 0.218 64 A C 2.390 179.896 177.584 -0.130 0.000 1.154 64 A CA 1.101 53.080 52.037 -0.097 0.000 0.679 64 A CB -0.547 18.397 19.000 -0.093 0.000 0.795 64 A HN 0.319 nan 8.150 nan 0.000 0.458 65 C N -1.082 118.109 119.300 -0.182 0.000 2.564 65 C HA 0.039 4.499 4.460 0.000 0.000 0.281 65 C C 2.432 177.254 174.990 -0.279 0.000 1.314 65 C CA 0.854 59.689 59.018 -0.304 0.000 1.706 65 C CB -1.016 26.390 27.740 -0.556 0.000 2.109 65 C HN 0.691 nan 8.230 nan 0.000 0.502 66 E N 0.539 120.612 120.200 -0.211 0.000 2.409 66 E HA -0.150 4.201 4.350 0.000 0.000 0.198 66 E C 1.713 178.252 176.600 -0.102 0.000 1.024 66 E CA 0.811 57.124 56.400 -0.145 0.000 0.861 66 E CB -0.059 29.596 29.700 -0.074 0.000 0.788 66 E HN 0.665 nan 8.360 nan 0.000 0.521 67 E N -0.879 119.263 120.200 -0.097 0.000 2.465 67 E HA 0.063 4.413 4.350 0.000 0.000 0.209 67 E C 1.007 177.568 176.600 -0.065 0.000 0.951 67 E CA 0.078 56.438 56.400 -0.067 0.000 0.997 67 E CB 0.670 30.338 29.700 -0.054 0.000 1.025 67 E HN 0.048 nan 8.360 nan 0.000 0.500 68 L N -1.151 120.023 121.223 -0.082 0.000 2.249 68 L HA 0.172 4.512 4.340 0.000 0.000 0.204 68 L C 1.194 178.018 176.870 -0.076 0.000 1.135 68 L CA 0.553 55.352 54.840 -0.068 0.000 1.070 68 L CB 0.103 42.128 42.059 -0.056 0.000 2.194 68 L HN -0.028 nan 8.230 nan 0.000 0.504 69 L N -0.547 120.614 121.223 -0.103 0.000 2.202 69 L HA 0.207 4.547 4.340 0.000 0.000 0.205 69 L C 0.110 176.914 176.870 -0.110 0.000 1.083 69 L CA 0.222 55.007 54.840 -0.092 0.000 0.790 69 L CB 0.163 42.164 42.059 -0.096 0.000 0.942 69 L HN -0.110 nan 8.230 nan 0.000 0.452 70 V N 1.259 121.059 119.914 -0.190 0.000 2.347 70 V HA 0.131 4.252 4.120 0.000 0.000 0.280 70 V C -0.028 175.977 176.094 -0.148 0.000 1.021 70 V CA -0.722 61.453 62.300 -0.208 0.000 0.847 70 V CB 1.172 32.706 31.823 -0.482 0.000 0.990 70 V HN 0.257 nan 8.190 nan 0.000 0.444 71 N N 7.876 126.533 118.700 -0.071 0.000 2.431 71 N HA 0.116 4.856 4.740 0.000 0.000 0.265 71 N C -1.338 174.141 175.510 -0.052 0.000 1.184 71 N CA -1.253 51.765 53.050 -0.053 0.000 0.943 71 N CB 1.744 40.214 38.487 -0.028 0.000 1.080 71 N HN 0.375 nan 8.380 nan 0.000 0.477 72 P HA -0.121 nan 4.420 nan 0.000 0.223 72 P C 1.239 178.527 177.300 -0.019 0.000 1.144 72 P CA 0.772 63.853 63.100 -0.031 0.000 0.783 72 P CB 0.403 32.085 31.700 -0.029 0.000 0.771 73 V N 0.317 120.210 119.914 -0.035 0.000 2.300 73 V HA -0.102 4.018 4.120 0.000 0.000 0.241 73 V C 2.694 178.750 176.094 -0.063 0.000 1.034 73 V CA 1.966 64.240 62.300 -0.044 0.000 1.021 73 V CB -1.143 30.648 31.823 -0.053 0.000 0.662 73 V HN 0.033 nan 8.190 nan 0.000 0.458 74 V N -2.544 117.309 119.914 -0.101 0.000 3.661 74 V HA 0.326 4.446 4.120 0.000 0.000 0.271 74 V C 0.699 176.727 176.094 -0.110 0.000 1.315 74 V CA 0.129 62.322 62.300 -0.178 0.000 1.072 74 V CB -0.221 31.375 31.823 -0.378 0.000 0.830 74 V HN 0.502 nan 8.190 nan 0.000 0.443 75 E N 1.005 121.198 120.200 -0.011 0.000 2.214 75 E HA 0.598 4.948 4.350 0.000 0.000 0.274 75 E C -0.764 175.902 176.600 0.110 0.000 0.977 75 E CA -0.385 56.075 56.400 0.101 0.000 0.827 75 E CB 2.305 32.073 29.700 0.114 0.000 1.130 75 E HN 0.498 nan 8.360 nan 0.000 0.394 76 E N 1.294 121.594 120.200 0.166 0.000 2.299 76 E HA 0.419 4.769 4.350 0.000 0.000 0.265 76 E C -1.653 175.132 176.600 0.308 0.000 0.911 76 E CA -0.773 55.754 56.400 0.213 0.000 0.789 76 E CB 1.321 31.105 29.700 0.140 0.000 1.246 76 E HN 0.404 nan 8.360 nan 0.000 0.427 77 Y N -0.707 119.610 120.300 0.028 0.000 2.624 77 Y HA 0.602 5.152 4.550 0.000 0.000 0.334 77 Y C -1.574 174.338 175.900 0.020 0.000 1.155 77 Y CA -1.267 56.846 58.100 0.020 0.000 1.046 77 Y CB 1.334 39.795 38.460 0.003 0.000 1.316 77 Y HN 0.432 nan 8.280 nan 0.000 0.457 78 E N 1.852 121.992 120.200 -0.098 0.000 2.287 78 E HA 0.513 4.863 4.350 0.000 0.000 0.274 78 E C -2.101 174.473 176.600 -0.043 0.000 0.896 78 E CA -0.764 55.538 56.400 -0.164 0.000 0.788 78 E CB 3.102 32.762 29.700 -0.066 0.000 1.244 78 E HN 0.762 nan 8.360 nan 0.000 0.408 79 V N 4.768 124.642 119.914 -0.066 0.000 2.612 79 V HA 0.689 4.809 4.120 0.000 0.000 0.301 79 V C -0.788 175.373 176.094 0.112 0.000 1.046 79 V CA -0.313 61.995 62.300 0.014 0.000 0.946 79 V CB 1.352 33.100 31.823 -0.125 0.000 1.003 79 V HN 0.702 nan 8.190 nan 0.000 0.459 80 R N 3.915 124.510 120.500 0.158 0.000 2.795 80 R HA 0.652 4.993 4.340 0.000 0.000 0.275 80 R C -0.788 175.612 176.300 0.166 0.000 0.981 80 R CA -0.869 55.325 56.100 0.156 0.000 0.917 80 R CB 2.131 32.480 30.300 0.081 0.000 1.202 80 R HN 0.657 nan 8.270 nan 0.000 0.469 81 E N 1.298 121.546 120.200 0.080 0.000 2.376 81 E HA 0.369 4.719 4.350 0.000 0.000 0.254 81 E C -0.271 176.255 176.600 -0.122 0.000 1.213 81 E CA -0.525 55.802 56.400 -0.121 0.000 0.945 81 E CB 0.884 30.507 29.700 -0.128 0.000 1.057 81 E HN 0.314 nan 8.360 nan 0.000 0.479 82 L N 0.000 121.108 121.223 -0.191 0.000 2.949 82 L HA 0.000 4.340 4.340 0.000 0.000 0.249 82 L CA 0.000 54.755 54.840 -0.142 0.000 0.813 82 L CB 0.000 41.960 42.059 -0.165 0.000 0.961 82 L HN 0.000 nan 8.230 nan 0.000 0.502