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 2dwl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPVAHVALPV PLPRTFDYLL PEGMTVKAGC RVRVPFGKQQ ERIGIVVSVS DATA SEQUENCE DASELPLNEL KAVVEVLDSE PVFTHSVWRL LLWAADYYHH PIGDVLFHAL DATA SEQUENCE PILLR 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 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 P HA -0.058 nan 4.420 nan 0.000 0.203 2 P C 0.250 177.516 177.300 -0.056 0.000 1.087 2 P CA 1.040 64.118 63.100 -0.036 0.000 0.952 2 P CB -0.174 31.509 31.700 -0.028 0.000 0.758 3 V N -2.005 117.861 119.914 -0.081 0.000 3.336 3 V HA 0.699 4.819 4.120 0.000 0.000 0.314 3 V C -0.026 175.936 176.094 -0.219 0.000 1.088 3 V CA -0.358 61.859 62.300 -0.138 0.000 1.033 3 V CB 0.866 32.601 31.823 -0.147 0.000 1.181 3 V HN 0.425 nan 8.190 nan 0.000 0.449 4 A N -0.242 122.381 122.820 -0.330 0.000 2.530 4 A HA 0.549 4.869 4.320 0.000 0.000 0.297 4 A C -1.173 176.195 177.584 -0.360 0.000 1.059 4 A CA -0.652 51.186 52.037 -0.331 0.000 0.782 4 A CB 0.792 19.705 19.000 -0.145 0.000 1.301 4 A HN 0.844 nan 8.150 nan 0.000 0.394 5 H N 2.111 121.182 119.070 0.002 0.000 2.820 5 H HA 0.369 4.925 4.556 0.000 0.000 0.278 5 H C -0.198 175.132 175.328 0.004 0.000 1.142 5 H CA -0.067 55.984 56.048 0.004 0.000 1.346 5 H CB 0.664 30.431 29.762 0.009 0.000 1.438 5 H HN 0.349 nan 8.280 nan 0.000 0.473 6 V N 2.550 122.514 119.914 0.082 0.000 2.465 6 V HA 0.391 4.511 4.120 0.000 0.000 0.279 6 V C 0.811 176.932 176.094 0.045 0.000 1.045 6 V CA -0.902 61.425 62.300 0.044 0.000 0.938 6 V CB 1.224 33.056 31.823 0.016 0.000 0.986 6 V HN 0.825 nan 8.190 nan 0.000 0.467 7 A N 6.311 129.151 122.820 0.034 0.000 2.309 7 A HA 0.803 5.123 4.320 0.000 0.000 0.298 7 A C -0.606 176.987 177.584 0.016 0.000 1.165 7 A CA -0.370 51.684 52.037 0.028 0.000 0.821 7 A CB 0.338 19.354 19.000 0.025 0.000 1.102 7 A HN 0.804 nan 8.150 nan 0.000 0.500 8 L N 3.336 124.566 121.223 0.012 0.000 2.370 8 L HA 0.494 4.834 4.340 0.000 0.000 0.266 8 L C -1.488 175.385 176.870 0.004 0.000 1.002 8 L CA -1.714 53.128 54.840 0.004 0.000 0.818 8 L CB 2.647 44.704 42.059 -0.004 0.000 1.325 8 L HN 0.650 nan 8.230 nan 0.000 0.418 9 P HA 0.039 nan 4.420 nan 0.000 0.258 9 P C 0.128 177.430 177.300 0.004 0.000 1.559 9 P CA -0.097 63.006 63.100 0.005 0.000 0.855 9 P CB -0.513 31.189 31.700 0.003 0.000 1.594 10 V N -1.243 118.670 119.914 -0.001 0.000 3.233 10 V HA -0.005 4.115 4.120 0.000 0.000 0.290 10 V C -1.567 174.524 176.094 -0.004 0.000 1.275 10 V CA -1.248 61.047 62.300 -0.009 0.000 1.375 10 V CB -1.435 30.376 31.823 -0.020 0.000 0.980 10 V HN 0.206 nan 8.190 nan 0.000 0.521 11 P HA 0.046 nan 4.420 nan 0.000 0.269 11 P C 0.836 178.130 177.300 -0.010 0.000 1.217 11 P CA -0.400 62.696 63.100 -0.007 0.000 0.783 11 P CB 0.788 32.483 31.700 -0.008 0.000 0.898 12 L N 2.451 123.662 121.223 -0.020 0.000 2.059 12 L HA -0.122 4.218 4.340 0.000 0.000 0.242 12 L C -1.309 175.546 176.870 -0.024 0.000 1.107 12 L CA 2.402 57.215 54.840 -0.043 0.000 0.836 12 L CB -2.521 39.501 42.059 -0.061 0.000 0.933 12 L HN 0.477 nan 8.230 nan 0.000 0.446 13 P HA 0.198 nan 4.420 nan 0.000 0.298 13 P C -1.358 175.966 177.300 0.040 0.000 1.365 13 P CA -0.586 62.530 63.100 0.026 0.000 0.835 13 P CB 0.571 32.294 31.700 0.039 0.000 0.948 14 R N 1.743 122.269 120.500 0.043 0.000 2.288 14 R HA 0.434 4.774 4.340 0.000 0.000 0.330 14 R C -0.394 175.951 176.300 0.076 0.000 1.069 14 R CA -0.188 55.920 56.100 0.014 0.000 0.941 14 R CB -0.012 30.293 30.300 0.008 0.000 0.998 14 R HN 0.289 nan 8.270 nan 0.000 0.452 15 T N 2.827 117.405 114.554 0.040 0.000 2.930 15 T HA 0.571 4.921 4.350 0.000 0.000 0.290 15 T C -1.313 173.421 174.700 0.057 0.000 1.052 15 T CA -0.723 61.492 62.100 0.192 0.000 1.017 15 T CB 0.795 69.780 68.868 0.194 0.000 1.137 15 T HN 0.427 nan 8.240 nan 0.000 0.511 16 F N 2.561 122.620 119.950 0.181 0.000 2.402 16 F HA 0.383 4.910 4.527 0.000 0.000 0.355 16 F C 0.492 176.346 175.800 0.090 0.000 1.123 16 F CA -1.171 56.909 58.000 0.133 0.000 1.021 16 F CB 1.135 40.309 39.000 0.290 0.000 1.160 16 F HN 0.427 nan 8.300 nan 0.000 0.451 17 D N 3.394 123.807 120.400 0.021 0.000 2.350 17 D HA 0.160 4.800 4.640 0.000 0.000 0.249 17 D C -0.853 175.298 176.300 -0.247 0.000 1.119 17 D CA 0.385 54.386 54.000 0.002 0.000 0.886 17 D CB 1.157 41.946 40.800 -0.018 0.000 1.195 17 D HN 0.365 nan 8.370 nan 0.000 0.437 18 Y N 0.392 120.757 120.300 0.109 0.000 2.457 18 Y HA 0.254 4.804 4.550 0.000 0.000 0.343 18 Y C -0.042 175.898 175.900 0.066 0.000 0.994 18 Y CA -1.208 56.947 58.100 0.092 0.000 1.031 18 Y CB 1.685 40.204 38.460 0.099 0.000 1.246 18 Y HN 0.207 nan 8.280 nan 0.000 0.449 19 L N 3.393 124.715 121.223 0.165 0.000 2.371 19 L HA 0.494 4.834 4.340 0.000 0.000 0.272 19 L C -1.272 175.666 176.870 0.113 0.000 1.124 19 L CA -0.341 54.565 54.840 0.109 0.000 0.816 19 L CB 0.448 42.549 42.059 0.071 0.000 1.129 19 L HN 0.488 nan 8.230 nan 0.000 0.448 20 L N 6.909 128.181 121.223 0.082 0.000 2.255 20 L HA 0.509 4.849 4.340 0.000 0.000 0.289 20 L C -1.853 175.045 176.870 0.047 0.000 1.046 20 L CA -1.231 53.647 54.840 0.064 0.000 0.816 20 L CB 0.343 42.434 42.059 0.052 0.000 1.197 20 L HN 0.587 nan 8.230 nan 0.000 0.427 21 P HA -0.010 nan 4.420 nan 0.000 0.271 21 P C -0.285 177.029 177.300 0.024 0.000 1.238 21 P CA -0.419 62.701 63.100 0.032 0.000 0.794 21 P CB 0.463 32.181 31.700 0.030 0.000 0.959 22 E N 0.300 120.512 120.200 0.020 0.000 2.366 22 E HA 0.216 4.567 4.350 0.000 0.000 0.266 22 E C 1.007 177.615 176.600 0.012 0.000 1.015 22 E CA 0.833 57.242 56.400 0.015 0.000 0.906 22 E CB -0.470 29.238 29.700 0.013 0.000 0.979 22 E HN 0.708 nan 8.360 nan 0.000 0.443 23 G N 3.956 112.762 108.800 0.010 0.000 2.199 23 G HA2 -0.323 3.637 3.960 0.000 0.000 0.254 23 G HA3 -0.323 3.637 3.960 0.000 0.000 0.254 23 G C 0.230 175.133 174.900 0.005 0.000 0.982 23 G CA 0.342 45.445 45.100 0.006 0.000 0.632 23 G HN 0.556 nan 8.290 nan 0.000 0.529 24 M N 1.889 121.493 119.600 0.008 0.000 2.144 24 M HA 0.618 5.098 4.480 0.000 0.000 0.356 24 M C -0.359 175.945 176.300 0.006 0.000 1.217 24 M CA 0.049 55.353 55.300 0.006 0.000 1.087 24 M CB 1.300 33.907 32.600 0.012 0.000 1.609 24 M HN 0.106 nan 8.290 nan 0.000 0.467 25 T N 5.116 119.669 114.554 -0.002 0.000 2.861 25 T HA 0.739 5.089 4.350 0.000 0.000 0.287 25 T C -1.461 173.231 174.700 -0.014 0.000 1.003 25 T CA -0.571 61.526 62.100 -0.005 0.000 0.977 25 T CB 1.139 70.003 68.868 -0.007 0.000 0.996 25 T HN 0.672 nan 8.240 nan 0.000 0.448 26 V N 1.940 121.846 119.914 -0.013 0.000 2.932 26 V HA 0.764 4.884 4.120 0.000 0.000 0.307 26 V C -1.025 175.049 176.094 -0.033 0.000 1.147 26 V CA -1.081 61.202 62.300 -0.028 0.000 0.951 26 V CB 1.977 33.787 31.823 -0.022 0.000 1.031 26 V HN 0.825 nan 8.190 nan 0.000 0.426 27 K N 2.173 122.535 120.400 -0.063 0.000 2.238 27 K HA 0.870 5.190 4.320 0.000 0.000 0.239 27 K C 0.176 176.695 176.600 -0.136 0.000 0.987 27 K CA -0.364 55.874 56.287 -0.081 0.000 0.857 27 K CB 2.112 34.556 32.500 -0.093 0.000 1.154 27 K HN 1.226 nan 8.250 nan 0.000 0.439 28 A N 0.375 123.102 122.820 -0.155 0.000 2.565 28 A HA 0.342 4.662 4.320 0.000 0.000 0.237 28 A C 1.040 178.245 177.584 -0.631 0.000 1.053 28 A CA 1.221 53.091 52.037 -0.278 0.000 0.755 28 A CB -0.916 17.961 19.000 -0.205 0.000 0.980 28 A HN 0.926 nan 8.150 nan 0.000 0.506 29 G N 0.480 108.756 108.800 -0.874 0.000 2.141 29 G HA2 -0.199 3.761 3.960 0.000 0.000 0.242 29 G HA3 -0.199 3.761 3.960 0.000 0.000 0.242 29 G C 0.145 174.768 174.900 -0.461 0.000 0.982 29 G CA 0.099 44.575 45.100 -1.039 0.000 0.662 29 G HN 1.294 nan 8.290 nan 0.000 0.527 30 C N 0.362 119.487 119.300 -0.292 0.000 2.411 30 C HA 0.817 5.277 4.460 0.000 0.000 0.330 30 C C 0.851 175.757 174.990 -0.140 0.000 1.224 30 C CA -1.253 57.640 59.018 -0.208 0.000 1.770 30 C CB 1.120 28.767 27.740 -0.155 0.000 2.297 30 C HN 0.565 nan 8.230 nan 0.000 0.507 31 R N 1.072 121.485 120.500 -0.145 0.000 2.531 31 R HA 0.657 4.997 4.340 0.000 0.000 0.273 31 R C -0.326 175.939 176.300 -0.058 0.000 1.070 31 R CA -0.141 55.910 56.100 -0.082 0.000 1.112 31 R CB 0.644 30.886 30.300 -0.097 0.000 1.049 31 R HN 0.737 nan 8.270 nan 0.000 0.508 32 V N -1.527 118.362 119.914 -0.042 0.000 3.012 32 V HA 0.540 4.660 4.120 0.000 0.000 0.307 32 V C -0.639 175.395 176.094 -0.100 0.000 1.166 32 V CA -1.212 61.045 62.300 -0.072 0.000 0.974 32 V CB 2.178 33.950 31.823 -0.084 0.000 1.040 32 V HN 0.663 nan 8.190 nan 0.000 0.428 33 R N 1.633 122.075 120.500 -0.098 0.000 2.254 33 R HA 0.759 5.099 4.340 0.000 0.000 0.318 33 R C -0.580 175.628 176.300 -0.152 0.000 1.031 33 R CA -0.167 55.870 56.100 -0.106 0.000 0.905 33 R CB 1.613 31.875 30.300 -0.064 0.000 1.050 33 R HN 1.102 nan 8.270 nan 0.000 0.456 34 V N 2.209 121.998 119.914 -0.210 0.000 2.962 34 V HA 0.654 4.774 4.120 0.000 0.000 0.313 34 V C -2.769 173.307 176.094 -0.030 0.000 1.099 34 V CA -2.828 59.312 62.300 -0.267 0.000 0.971 34 V CB 2.380 33.659 31.823 -0.906 0.000 1.028 34 V HN 0.572 nan 8.190 nan 0.000 0.430 35 P HA 0.470 nan 4.420 nan 0.000 0.273 35 P C -1.412 176.125 177.300 0.395 0.000 1.250 35 P CA 0.110 63.344 63.100 0.224 0.000 0.793 35 P CB 0.171 31.997 31.700 0.210 0.000 1.011 36 F N 0.030 120.021 119.950 0.067 0.000 2.767 36 F HA 0.462 4.989 4.527 0.000 0.000 0.341 36 F C 0.045 175.856 175.800 0.017 0.000 1.192 36 F CA 0.533 58.555 58.000 0.038 0.000 1.127 36 F CB 0.926 39.906 39.000 -0.033 0.000 1.388 36 F HN 0.668 nan 8.300 nan 0.000 0.574 37 G N 4.730 113.438 108.800 -0.153 0.000 2.781 37 G HA2 -0.225 3.735 3.960 0.000 0.000 0.683 37 G HA3 -0.225 3.735 3.960 0.000 0.000 0.683 37 G C 0.320 175.211 174.900 -0.016 0.000 1.390 37 G CA -0.256 44.793 45.100 -0.084 0.000 0.850 37 G HN 0.904 nan 8.290 nan 0.000 0.557 38 K N -0.215 120.176 120.400 -0.014 0.000 2.589 38 K HA -0.071 4.249 4.320 0.000 0.000 0.195 38 K C 1.663 178.274 176.600 0.018 0.000 1.040 38 K CA 2.043 58.330 56.287 0.001 0.000 0.950 38 K CB -0.035 32.464 32.500 -0.002 0.000 0.781 38 K HN 0.570 nan 8.250 nan 0.000 0.486 39 Q N -1.279 118.539 119.800 0.031 0.000 1.560 39 Q HA 0.044 4.384 4.340 0.000 0.000 0.150 39 Q C -1.004 175.025 176.000 0.047 0.000 0.740 39 Q CA -0.116 55.709 55.803 0.037 0.000 0.722 39 Q CB 0.692 29.445 28.738 0.025 0.000 1.186 39 Q HN 0.153 nan 8.270 nan 0.000 0.354 40 Q N 0.542 120.383 119.800 0.067 0.000 2.227 40 Q HA 0.340 4.680 4.340 0.000 0.000 0.245 40 Q C -0.526 175.525 176.000 0.086 0.000 0.926 40 Q CA -0.216 55.629 55.803 0.070 0.000 0.895 40 Q CB 1.537 30.324 28.738 0.083 0.000 1.230 40 Q HN 0.099 nan 8.270 nan 0.000 0.450 41 E N 1.222 121.446 120.200 0.040 0.000 2.239 41 E HA 0.617 4.967 4.350 0.000 0.000 0.261 41 E C -0.671 175.898 176.600 -0.052 0.000 1.016 41 E CA -0.664 55.743 56.400 0.011 0.000 0.882 41 E CB 2.059 31.753 29.700 -0.010 0.000 1.190 41 E HN 0.372 nan 8.360 nan 0.000 0.415 42 R N 0.371 120.802 120.500 -0.116 0.000 2.709 42 R HA 0.304 4.644 4.340 0.000 0.000 0.270 42 R C -1.588 174.579 176.300 -0.222 0.000 1.038 42 R CA -0.585 55.382 56.100 -0.221 0.000 0.872 42 R CB 0.994 31.042 30.300 -0.420 0.000 1.259 42 R HN 0.351 nan 8.270 nan 0.000 0.473 43 I N 1.989 122.429 120.570 -0.217 0.000 2.385 43 I HA 0.590 4.760 4.170 0.000 0.000 0.294 43 I C 0.697 176.719 176.117 -0.158 0.000 0.988 43 I CA -0.132 61.098 61.300 -0.117 0.000 1.265 43 I CB 0.948 38.955 38.000 0.013 0.000 1.388 43 I HN 0.803 nan 8.210 nan 0.000 0.480 44 G N 5.817 114.624 108.800 0.011 0.000 2.725 44 G HA2 0.780 4.740 3.960 0.000 0.000 0.288 44 G HA3 0.780 4.740 3.960 0.000 0.000 0.288 44 G C -1.423 173.686 174.900 0.348 0.000 1.399 44 G CA -0.534 44.656 45.100 0.150 0.000 0.859 44 G HN 0.391 nan 8.290 nan 0.000 0.479 45 I N 0.749 121.566 120.570 0.413 0.000 2.436 45 I HA 0.268 4.438 4.170 0.000 0.000 0.289 45 I C -0.076 176.184 176.117 0.238 0.000 1.010 45 I CA -0.963 60.479 61.300 0.236 0.000 1.098 45 I CB 2.224 40.341 38.000 0.194 0.000 1.266 45 I HN 0.110 nan 8.210 nan 0.000 0.434 46 V N 7.263 127.256 119.914 0.132 0.000 2.529 46 V HA -0.005 4.115 4.120 0.000 0.000 0.292 46 V C 0.981 177.216 176.094 0.236 0.000 1.028 46 V CA 0.147 62.534 62.300 0.144 0.000 1.074 46 V CB 1.253 33.107 31.823 0.052 0.000 0.958 46 V HN 0.623 nan 8.190 nan 0.000 0.481 47 V N 3.478 123.580 119.914 0.313 0.000 2.795 47 V HA 0.114 4.234 4.120 0.000 0.000 0.243 47 V C 0.764 177.067 176.094 0.349 0.000 1.069 47 V CA 1.427 64.002 62.300 0.459 0.000 1.089 47 V CB 0.595 32.629 31.823 0.351 0.000 0.756 47 V HN 1.029 nan 8.190 nan 0.000 0.471 48 S N -1.832 114.000 115.700 0.219 0.000 2.587 48 S HA 0.669 5.139 4.470 0.000 0.000 0.269 48 S C -1.352 173.318 174.600 0.117 0.000 1.154 48 S CA -0.681 57.614 58.200 0.158 0.000 0.824 48 S CB 2.333 65.629 63.200 0.159 0.000 1.118 48 S HN -0.117 nan 8.310 nan 0.000 0.462 49 V N 2.114 122.081 119.914 0.088 0.000 2.482 49 V HA 0.792 4.912 4.120 0.000 0.000 0.295 49 V C 0.205 176.337 176.094 0.063 0.000 1.026 49 V CA -0.015 62.328 62.300 0.073 0.000 0.856 49 V CB 1.029 32.883 31.823 0.052 0.000 1.001 49 V HN 1.223 nan 8.190 nan 0.000 0.424 50 S N 2.206 117.943 115.700 0.062 0.000 2.795 50 S HA 0.540 5.010 4.470 0.000 0.000 0.308 50 S C -0.083 174.543 174.600 0.042 0.000 1.098 50 S CA -0.586 57.644 58.200 0.050 0.000 0.934 50 S CB 2.301 65.531 63.200 0.050 0.000 1.300 50 S HN 0.556 nan 8.310 nan 0.000 0.566 51 D N 0.707 121.127 120.400 0.034 0.000 2.462 51 D HA 0.576 5.216 4.640 0.000 0.000 0.221 51 D C -0.253 176.061 176.300 0.024 0.000 1.173 51 D CA 0.328 54.345 54.000 0.028 0.000 0.831 51 D CB 0.983 41.797 40.800 0.023 0.000 1.001 51 D HN 0.724 nan 8.370 nan 0.000 0.499 52 A N -0.068 122.768 122.820 0.026 0.000 2.577 52 A HA 0.540 4.860 4.320 0.000 0.000 0.297 52 A C -0.965 176.630 177.584 0.019 0.000 1.060 52 A CA -0.543 51.506 52.037 0.020 0.000 0.697 52 A CB 1.876 20.886 19.000 0.016 0.000 1.281 52 A HN -0.066 nan 8.150 nan 0.000 0.402 53 S N -0.253 115.452 115.700 0.010 0.000 2.599 53 S HA 0.453 4.923 4.470 0.000 0.000 0.294 53 S C 0.625 175.218 174.600 -0.010 0.000 1.094 53 S CA 0.066 58.267 58.200 0.000 0.000 0.931 53 S CB 1.757 64.954 63.200 -0.005 0.000 1.093 53 S HN 0.842 nan 8.310 nan 0.000 0.488 54 E N 1.075 121.262 120.200 -0.021 0.000 2.472 54 E HA -0.014 4.336 4.350 0.000 0.000 0.200 54 E C -0.456 176.127 176.600 -0.029 0.000 1.046 54 E CA 0.694 57.078 56.400 -0.027 0.000 0.871 54 E CB 0.052 29.728 29.700 -0.040 0.000 0.806 54 E HN 0.446 nan 8.360 nan 0.000 0.533 55 L N 0.087 121.292 121.223 -0.030 0.000 2.309 55 L HA 0.416 4.756 4.340 0.000 0.000 0.261 55 L C -2.378 174.480 176.870 -0.021 0.000 1.021 55 L CA -2.492 52.330 54.840 -0.030 0.000 0.823 55 L CB 1.543 43.576 42.059 -0.044 0.000 1.366 55 L HN -0.195 nan 8.230 nan 0.000 0.423 56 P HA 0.024 nan 4.420 nan 0.000 0.264 56 P C 0.415 177.710 177.300 -0.008 0.000 1.183 56 P CA -0.208 62.886 63.100 -0.010 0.000 0.763 56 P CB 0.384 32.078 31.700 -0.010 0.000 0.807 57 L N 3.023 124.246 121.223 -0.001 0.000 2.784 57 L HA -0.088 4.252 4.340 0.000 0.000 0.247 57 L C 1.479 178.353 176.870 0.007 0.000 1.162 57 L CA 1.345 56.188 54.840 0.005 0.000 0.881 57 L CB -1.080 40.985 42.059 0.010 0.000 1.032 57 L HN 0.464 nan 8.230 nan 0.000 0.446 58 N N -2.643 116.058 118.700 0.002 0.000 2.211 58 N HA -0.025 4.715 4.740 0.000 0.000 0.216 58 N C 1.071 176.581 175.510 -0.000 0.000 1.240 58 N CA 0.106 53.158 53.050 0.004 0.000 0.895 58 N CB 0.079 38.569 38.487 0.004 0.000 1.102 58 N HN 0.353 nan 8.380 nan 0.000 0.498 59 E N 0.740 120.935 120.200 -0.008 0.000 2.478 59 E HA 0.242 4.593 4.350 0.000 0.000 0.194 59 E C 0.107 176.692 176.600 -0.026 0.000 1.045 59 E CA -0.053 56.338 56.400 -0.016 0.000 0.868 59 E CB 0.596 30.284 29.700 -0.021 0.000 0.885 59 E HN 0.318 nan 8.360 nan 0.000 0.505 60 L N 1.515 122.723 121.223 -0.026 0.000 2.399 60 L HA 0.242 4.582 4.340 0.000 0.000 0.266 60 L C 0.534 177.395 176.870 -0.014 0.000 1.114 60 L CA -0.438 54.373 54.840 -0.049 0.000 0.804 60 L CB 0.820 42.851 42.059 -0.046 0.000 1.146 60 L HN -0.138 nan 8.230 nan 0.000 0.451 61 K N 0.933 121.320 120.400 -0.021 0.000 2.107 61 K HA 0.605 4.925 4.320 0.000 0.000 0.251 61 K C -0.393 176.300 176.600 0.155 0.000 1.012 61 K CA -0.630 55.701 56.287 0.073 0.000 0.920 61 K CB 1.125 33.696 32.500 0.118 0.000 1.033 61 K HN 0.653 nan 8.250 nan 0.000 0.478 62 A N 1.177 124.095 122.820 0.162 0.000 2.312 62 A HA 0.346 4.666 4.320 0.000 0.000 0.328 62 A C -0.272 177.423 177.584 0.184 0.000 1.158 62 A CA -0.722 51.411 52.037 0.160 0.000 0.821 62 A CB 0.858 19.914 19.000 0.093 0.000 1.170 62 A HN 0.435 nan 8.150 nan 0.000 0.490 63 V N 2.571 122.576 119.914 0.152 0.000 2.763 63 V HA -0.004 4.116 4.120 0.000 0.000 0.306 63 V C 1.390 177.502 176.094 0.030 0.000 1.059 63 V CA 0.460 62.793 62.300 0.054 0.000 1.138 63 V CB 1.238 33.078 31.823 0.028 0.000 0.940 63 V HN 0.730 nan 8.190 nan 0.000 0.489 64 V N 3.245 123.156 119.914 -0.005 0.000 2.426 64 V HA 0.127 4.247 4.120 0.000 0.000 0.242 64 V C 0.689 176.777 176.094 -0.010 0.000 1.036 64 V CA 1.338 63.638 62.300 -0.000 0.000 1.044 64 V CB -0.038 31.781 31.823 -0.007 0.000 0.688 64 V HN 0.984 nan 8.190 nan 0.000 0.462 65 E N -0.866 119.319 120.200 -0.026 0.000 2.378 65 E HA 0.348 4.698 4.350 0.000 0.000 0.283 65 E C -1.906 174.672 176.600 -0.037 0.000 0.979 65 E CA -0.422 55.963 56.400 -0.026 0.000 0.795 65 E CB 2.637 32.323 29.700 -0.024 0.000 1.221 65 E HN -0.056 nan 8.360 nan 0.000 0.428 66 V N 6.197 126.091 119.914 -0.033 0.000 2.465 66 V HA 0.290 4.410 4.120 0.000 0.000 0.279 66 V C 0.501 176.568 176.094 -0.045 0.000 1.045 66 V CA -0.123 62.152 62.300 -0.042 0.000 0.938 66 V CB 1.005 32.806 31.823 -0.038 0.000 0.986 66 V HN 0.806 nan 8.190 nan 0.000 0.467 67 L N 4.682 125.872 121.223 -0.054 0.000 2.554 67 L HA 0.440 4.780 4.340 0.000 0.000 0.225 67 L C 0.097 176.927 176.870 -0.067 0.000 1.104 67 L CA 0.238 55.045 54.840 -0.055 0.000 0.866 67 L CB 0.073 42.099 42.059 -0.056 0.000 1.047 67 L HN 0.564 nan 8.230 nan 0.000 0.468 68 D N -0.951 119.402 120.400 -0.078 0.000 2.696 68 D HA 0.213 4.853 4.640 0.000 0.000 0.251 68 D C 0.322 176.575 176.300 -0.079 0.000 1.188 68 D CA -0.070 53.876 54.000 -0.090 0.000 0.876 68 D CB 2.342 43.064 40.800 -0.130 0.000 1.334 68 D HN -0.213 nan 8.370 nan 0.000 0.540 69 S N 1.343 117.004 115.700 -0.066 0.000 2.368 69 S HA -0.091 4.379 4.470 0.000 0.000 0.224 69 S C 0.735 175.294 174.600 -0.068 0.000 1.029 69 S CA 0.992 59.158 58.200 -0.057 0.000 0.988 69 S CB 0.248 63.421 63.200 -0.045 0.000 0.838 69 S HN 0.419 nan 8.310 nan 0.000 0.462 70 E N 0.075 120.229 120.200 -0.077 0.000 2.299 70 E HA 0.479 4.829 4.350 0.000 0.000 0.265 70 E C -2.978 173.551 176.600 -0.117 0.000 0.911 70 E CA -2.650 53.699 56.400 -0.086 0.000 0.789 70 E CB 0.768 30.430 29.700 -0.062 0.000 1.246 70 E HN -0.164 nan 8.360 nan 0.000 0.427 71 P HA -0.089 nan 4.420 nan 0.000 0.256 71 P C 0.506 177.721 177.300 -0.142 0.000 1.173 71 P CA 0.307 63.296 63.100 -0.185 0.000 0.768 71 P CB 0.475 32.070 31.700 -0.176 0.000 0.758 72 V N 4.780 124.542 119.914 -0.254 0.000 3.444 72 V HA 0.027 4.147 4.120 0.000 0.000 0.271 72 V C 0.092 176.119 176.094 -0.112 0.000 1.188 72 V CA 0.971 63.112 62.300 -0.264 0.000 1.168 72 V CB -1.041 30.517 31.823 -0.442 0.000 0.810 72 V HN 0.335 nan 8.190 nan 0.000 0.500 73 F N -0.103 119.854 119.950 0.012 0.000 2.508 73 F HA 0.417 4.944 4.527 0.000 0.000 0.325 73 F C 0.901 176.759 175.800 0.096 0.000 1.090 73 F CA -1.219 56.841 58.000 0.100 0.000 0.945 73 F CB 1.743 40.910 39.000 0.278 0.000 1.156 73 F HN -0.204 nan 8.300 nan 0.000 0.463 74 T N 0.412 115.150 114.554 0.305 0.000 2.856 74 T HA -0.077 4.273 4.350 0.000 0.000 0.306 74 T C 0.948 175.800 174.700 0.253 0.000 1.062 74 T CA 0.026 62.252 62.100 0.210 0.000 1.083 74 T CB 0.588 69.544 68.868 0.147 0.000 0.984 74 T HN 0.605 nan 8.240 nan 0.000 0.542 75 H N 1.016 120.164 119.070 0.129 0.000 2.456 75 H HA -0.047 4.509 4.556 0.000 0.000 0.296 75 H C 2.076 177.508 175.328 0.172 0.000 1.079 75 H CA 2.049 58.186 56.048 0.148 0.000 1.322 75 H CB -0.040 29.773 29.762 0.085 0.000 1.388 75 H HN 0.461 nan 8.280 nan 0.000 0.538 76 S N -1.009 114.735 115.700 0.074 0.000 2.335 76 S HA -0.105 4.365 4.470 0.000 0.000 0.217 76 S C 2.418 177.014 174.600 -0.006 0.000 1.032 76 S CA 0.989 59.187 58.200 -0.004 0.000 0.985 76 S CB -0.472 62.744 63.200 0.026 0.000 0.896 76 S HN 0.247 nan 8.310 nan 0.000 0.445 77 V N 1.851 121.784 119.914 0.032 0.000 2.278 77 V HA -0.254 3.866 4.120 0.000 0.000 0.251 77 V C 1.946 178.013 176.094 -0.044 0.000 1.062 77 V CA 1.922 64.210 62.300 -0.020 0.000 1.038 77 V CB -0.756 31.055 31.823 -0.020 0.000 0.646 77 V HN 0.662 nan 8.190 nan 0.000 0.447 78 W N 1.094 122.330 121.300 -0.106 0.000 2.352 78 W HA -0.218 4.442 4.660 0.000 0.000 0.322 78 W C 2.782 179.261 176.519 -0.068 0.000 1.208 78 W CA 2.155 59.459 57.345 -0.068 0.000 1.286 78 W CB -0.472 29.010 29.460 0.038 0.000 1.167 78 W HN 0.133 nan 8.180 nan 0.000 0.469 79 R N 0.532 121.006 120.500 -0.043 0.000 2.119 79 R HA -0.244 4.096 4.340 0.000 0.000 0.246 79 R C 2.538 178.797 176.300 -0.068 0.000 1.146 79 R CA 2.080 58.117 56.100 -0.105 0.000 0.962 79 R CB -0.837 29.380 30.300 -0.139 0.000 0.863 79 R HN 0.304 nan 8.270 nan 0.000 0.442 80 L N 0.456 121.651 121.223 -0.047 0.000 1.976 80 L HA -0.226 4.114 4.340 0.000 0.000 0.209 80 L C 2.496 179.441 176.870 0.125 0.000 1.071 80 L CA 1.339 56.224 54.840 0.074 0.000 0.746 80 L CB -0.394 41.684 42.059 0.033 0.000 0.890 80 L HN 0.282 nan 8.230 nan 0.000 0.432 81 L N -0.553 120.615 121.223 -0.093 0.000 1.997 81 L HA -0.317 4.023 4.340 0.000 0.000 0.216 81 L C 2.523 179.271 176.870 -0.202 0.000 1.074 81 L CA 1.538 56.269 54.840 -0.180 0.000 0.763 81 L CB -0.659 41.171 42.059 -0.381 0.000 0.890 81 L HN 0.278 nan 8.230 nan 0.000 0.434 82 L N -1.741 119.279 121.223 -0.338 0.000 2.042 82 L HA -0.255 4.085 4.340 0.000 0.000 0.210 82 L C 2.466 179.259 176.870 -0.129 0.000 1.076 82 L CA 1.630 56.300 54.840 -0.284 0.000 0.749 82 L CB -0.704 41.147 42.059 -0.347 0.000 0.893 82 L HN 0.451 nan 8.230 nan 0.000 0.432 83 W N 1.059 122.265 121.300 -0.157 0.000 2.354 83 W HA -0.215 4.445 4.660 0.000 0.000 0.315 83 W C 2.567 179.065 176.519 -0.034 0.000 1.206 83 W CA 1.713 58.998 57.345 -0.100 0.000 1.290 83 W CB -0.355 29.038 29.460 -0.112 0.000 1.152 83 W HN 0.091 nan 8.180 nan 0.000 0.489 84 A N 1.151 123.749 122.820 -0.370 0.000 1.892 84 A HA -0.154 4.166 4.320 0.000 0.000 0.218 84 A C 2.166 179.609 177.584 -0.235 0.000 1.188 84 A CA 3.078 54.847 52.037 -0.446 0.000 0.631 84 A CB -1.667 17.376 19.000 0.071 0.000 0.822 84 A HN 0.562 nan 8.150 nan 0.000 0.447 85 A N -0.456 122.274 122.820 -0.151 0.000 1.902 85 A HA -0.207 4.113 4.320 0.000 0.000 0.217 85 A C 1.930 179.391 177.584 -0.205 0.000 1.181 85 A CA 2.199 54.192 52.037 -0.073 0.000 0.623 85 A CB -0.579 18.381 19.000 -0.065 0.000 0.818 85 A HN 0.554 nan 8.150 nan 0.000 0.443 86 D N -1.750 118.460 120.400 -0.317 0.000 2.085 86 D HA -0.172 4.468 4.640 0.000 0.000 0.199 86 D C 1.814 177.804 176.300 -0.517 0.000 0.981 86 D CA 1.437 55.213 54.000 -0.373 0.000 0.834 86 D CB -0.472 40.163 40.800 -0.275 0.000 0.992 86 D HN 0.409 nan 8.370 nan 0.000 0.457 87 Y N -0.170 119.646 120.300 -0.805 0.000 2.274 87 Y HA -0.186 4.364 4.550 0.000 0.000 0.290 87 Y C 1.337 176.849 175.900 -0.647 0.000 1.145 87 Y CA 1.600 59.204 58.100 -0.827 0.000 1.203 87 Y CB -0.376 37.318 38.460 -1.277 0.000 0.984 87 Y HN 0.122 nan 8.280 nan 0.000 0.533 88 Y N -1.546 118.492 120.300 -0.436 0.000 2.485 88 Y HA 0.178 4.729 4.550 0.000 0.000 0.260 88 Y C 0.022 175.647 175.900 -0.457 0.000 1.173 88 Y CA 0.089 57.954 58.100 -0.390 0.000 1.252 88 Y CB -0.216 38.111 38.460 -0.222 0.000 1.123 88 Y HN 0.116 nan 8.280 nan 0.000 0.524 89 H N 0.008 118.852 119.070 -0.376 0.000 2.748 89 H HA -0.180 4.376 4.556 0.000 0.000 0.322 89 H C -0.791 174.308 175.328 -0.382 0.000 1.208 89 H CA 0.359 56.213 56.048 -0.324 0.000 1.151 89 H CB -1.931 27.672 29.762 -0.264 0.000 1.505 89 H HN 0.385 nan 8.280 nan 0.000 0.429 90 H N -0.591 118.495 119.070 0.026 0.000 2.492 90 H HA 0.305 4.861 4.556 0.000 0.000 0.345 90 H C -2.124 173.214 175.328 0.015 0.000 1.136 90 H CA -2.461 53.606 56.048 0.032 0.000 1.202 90 H CB 1.385 31.164 29.762 0.027 0.000 1.524 90 H HN 0.110 nan 8.280 nan 0.000 0.506 91 P HA -0.056 nan 4.420 nan 0.000 0.263 91 P C 1.358 178.721 177.300 0.104 0.000 1.195 91 P CA -0.070 63.099 63.100 0.114 0.000 0.762 91 P CB 0.867 32.636 31.700 0.116 0.000 0.799 92 I N 3.759 124.377 120.570 0.080 0.000 2.208 92 I HA -0.172 3.998 4.170 0.000 0.000 0.245 92 I C 1.935 178.121 176.117 0.116 0.000 1.097 92 I CA 2.061 63.398 61.300 0.061 0.000 1.363 92 I CB -1.259 36.767 38.000 0.043 0.000 1.051 92 I HN 0.469 nan 8.210 nan 0.000 0.413 93 G N 0.102 108.995 108.800 0.155 0.000 2.422 93 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 93 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 93 G C 1.452 176.454 174.900 0.169 0.000 1.146 93 G CA 0.869 46.094 45.100 0.208 0.000 0.769 93 G HN 0.427 nan 8.290 nan 0.000 0.547 94 D N 0.387 120.833 120.400 0.078 0.000 2.117 94 D HA -0.090 4.550 4.640 0.000 0.000 0.198 94 D C 2.613 178.940 176.300 0.046 0.000 0.982 94 D CA 0.859 54.861 54.000 0.003 0.000 0.828 94 D CB -0.211 40.626 40.800 0.061 0.000 0.967 94 D HN 0.190 nan 8.370 nan 0.000 0.464 95 V N 0.802 120.766 119.914 0.084 0.000 2.379 95 V HA -0.145 3.975 4.120 0.000 0.000 0.245 95 V C 2.835 178.967 176.094 0.063 0.000 1.044 95 V CA 0.857 63.195 62.300 0.063 0.000 1.036 95 V CB -0.376 31.456 31.823 0.014 0.000 0.664 95 V HN 0.242 nan 8.190 nan 0.000 0.453 96 L N -1.216 120.061 121.223 0.090 0.000 2.012 96 L HA -0.184 4.156 4.340 0.000 0.000 0.210 96 L C 2.384 179.320 176.870 0.110 0.000 1.073 96 L CA 1.858 56.771 54.840 0.121 0.000 0.748 96 L CB -0.532 41.651 42.059 0.207 0.000 0.891 96 L HN 0.270 nan 8.230 nan 0.000 0.431 97 F N -1.393 118.590 119.950 0.055 0.000 2.407 97 F HA -0.120 4.407 4.527 0.000 0.000 0.299 97 F C 2.575 178.394 175.800 0.032 0.000 1.097 97 F CA 0.760 58.771 58.000 0.019 0.000 1.422 97 F CB -0.378 38.564 39.000 -0.097 0.000 1.067 97 F HN 0.130 nan 8.300 nan 0.000 0.539 98 H N -0.693 118.485 119.070 0.181 0.000 2.343 98 H HA 0.121 4.677 4.556 0.000 0.000 0.303 98 H C 2.353 177.718 175.328 0.061 0.000 1.068 98 H CA 1.159 57.264 56.048 0.096 0.000 1.359 98 H CB -0.711 29.075 29.762 0.041 0.000 1.402 98 H HN 0.202 nan 8.280 nan 0.000 0.515 99 A N 1.259 124.182 122.820 0.172 0.000 1.933 99 A HA -0.131 4.189 4.320 0.000 0.000 0.218 99 A C 2.496 180.144 177.584 0.107 0.000 1.175 99 A CA 1.213 53.292 52.037 0.070 0.000 0.628 99 A CB -0.842 18.128 19.000 -0.051 0.000 0.814 99 A HN 0.294 nan 8.150 nan 0.000 0.444 100 L N 0.410 121.756 121.223 0.205 0.000 2.010 100 L HA -0.149 4.191 4.340 0.000 0.000 0.219 100 L C -0.812 176.151 176.870 0.156 0.000 1.077 100 L CA 2.713 57.721 54.840 0.281 0.000 0.773 100 L CB -1.238 40.909 42.059 0.147 0.000 0.892 100 L HN 0.189 nan 8.230 nan 0.000 0.436 101 P HA -0.070 nan 4.420 nan 0.000 0.226 101 P C 1.444 178.785 177.300 0.068 0.000 1.153 101 P CA 1.006 64.157 63.100 0.084 0.000 0.777 101 P CB 0.173 31.926 31.700 0.088 0.000 0.794 102 I N -1.452 119.159 120.570 0.069 0.000 2.490 102 I HA -0.099 4.071 4.170 0.000 0.000 0.234 102 I C 2.189 178.335 176.117 0.049 0.000 1.066 102 I CA 1.020 62.346 61.300 0.043 0.000 1.405 102 I CB -1.267 36.748 38.000 0.025 0.000 1.191 102 I HN -0.221 nan 8.210 nan 0.000 0.433 103 L N -0.153 121.104 121.223 0.056 0.000 2.064 103 L HA -0.302 4.038 4.340 0.000 0.000 0.216 103 L C 2.435 179.355 176.870 0.083 0.000 1.077 103 L CA 1.650 56.529 54.840 0.066 0.000 0.766 103 L CB -0.861 41.245 42.059 0.079 0.000 0.890 103 L HN 0.274 nan 8.230 nan 0.000 0.435 104 L N -1.402 119.880 121.223 0.098 0.000 2.049 104 L HA -0.075 4.265 4.340 0.000 0.000 0.203 104 L C 1.966 178.864 176.870 0.048 0.000 1.074 104 L CA 0.502 55.386 54.840 0.074 0.000 0.749 104 L CB -0.265 41.833 42.059 0.065 0.000 0.907 104 L HN 0.205 nan 8.230 nan 0.000 0.439 105 R N 0.000 120.527 120.500 0.044 0.000 2.786 105 R HA 0.000 4.340 4.340 0.000 0.000 0.208 105 R CA 0.000 56.119 56.100 0.032 0.000 0.921 105 R CB 0.000 30.319 30.300 0.031 0.000 0.687 105 R HN 0.000 nan 8.270 nan 0.000 0.535