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 1vq3_1_A DATA FIRST_RESID -3 DATA SEQUENCE HHHHLPLFKF AIDVQYRSNV RDPRGETIER VLREEKGLPV KKLRLGKSIH DATA SEQUENCE LEVEAENKEK AYEIVKKACE ELLVNPVVEE YEVREL 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.505 175.328 0.296 0.000 0.993 -3 H CA 0.000 56.158 56.048 0.183 0.000 1.023 -3 H CB 0.000 29.835 29.762 0.122 0.000 1.292 -2 H N 0.464 119.650 119.070 0.194 0.000 2.741 -2 H HA -0.210 4.346 4.556 0.001 0.000 0.305 -2 H C 0.047 175.476 175.328 0.168 0.000 1.169 -2 H CA 0.842 56.976 56.048 0.143 0.000 1.144 -2 H CB -1.310 28.512 29.762 0.100 0.000 1.397 -2 H HN 0.596 nan 8.280 nan 0.000 0.409 -1 H N 0.798 119.973 119.070 0.174 0.000 2.690 -1 H HA 0.089 4.646 4.556 0.001 0.000 0.314 -1 H C 0.276 175.676 175.328 0.121 0.000 1.069 -1 H CA -0.354 55.783 56.048 0.149 0.000 1.436 -1 H CB 0.542 30.385 29.762 0.135 0.000 1.462 -1 H HN 0.376 nan 8.280 nan 0.000 0.511 0 H N 4.667 123.520 119.070 -0.361 0.000 2.886 0 H HA 0.116 4.673 4.556 0.001 0.000 0.329 0 H C -1.003 174.226 175.328 -0.166 0.000 1.044 0 H CA -0.219 55.699 56.048 -0.215 0.000 1.456 0 H CB 0.212 29.853 29.762 -0.200 0.000 1.464 0 H HN 0.333 nan 8.280 nan 0.000 0.573 1 L N 9.025 129.865 121.223 -0.640 0.000 2.316 1 L HA 0.412 4.753 4.340 0.001 0.000 0.280 1 L C -2.401 174.074 176.870 -0.658 0.000 1.006 1 L CA -2.358 52.229 54.840 -0.421 0.000 0.836 1 L CB 1.195 43.161 42.059 -0.154 0.000 1.221 1 L HN 0.673 nan 8.230 nan 0.000 0.418 2 P HA 0.236 nan 4.420 nan 0.000 0.272 2 P C -0.847 176.163 177.300 -0.483 0.000 1.230 2 P CA -0.169 62.636 63.100 -0.490 0.000 0.788 2 P CB 0.622 32.049 31.700 -0.455 0.000 0.949 3 L N 1.744 122.669 121.223 -0.496 0.000 2.334 3 L HA 0.517 4.858 4.340 0.001 0.000 0.275 3 L C -0.290 176.184 176.870 -0.659 0.000 1.036 3 L CA -0.492 54.134 54.840 -0.357 0.000 0.807 3 L CB 0.501 42.464 42.059 -0.160 0.000 1.231 3 L HN 0.246 nan 8.230 nan 0.000 0.438 4 F N 0.893 120.826 119.950 -0.029 0.000 2.539 4 F HA 0.453 4.980 4.527 0.001 0.000 0.318 4 F C -0.164 175.484 175.800 -0.254 0.000 1.135 4 F CA -0.850 57.050 58.000 -0.166 0.000 0.915 4 F CB 1.735 40.684 39.000 -0.086 0.000 1.176 4 F HN 0.229 nan 8.300 nan 0.000 0.440 5 K N 3.530 123.772 120.400 -0.264 0.000 2.159 5 K HA 0.723 5.043 4.320 0.001 0.000 0.266 5 K C -1.420 174.916 176.600 -0.440 0.000 0.975 5 K CA -0.453 55.709 56.287 -0.208 0.000 0.865 5 K CB 1.399 33.813 32.500 -0.144 0.000 1.087 5 K HN 0.388 nan 8.250 nan 0.000 0.446 6 F N 0.384 120.351 119.950 0.028 0.000 2.629 6 F HA 0.604 5.131 4.527 0.001 0.000 0.316 6 F C -0.444 175.323 175.800 -0.054 0.000 1.081 6 F CA -1.072 56.937 58.000 0.015 0.000 0.954 6 F CB 1.952 40.991 39.000 0.065 0.000 1.337 6 F HN 0.460 nan 8.300 nan 0.000 0.474 7 A N 1.910 124.834 122.820 0.173 0.000 2.355 7 A HA 0.870 5.191 4.320 0.001 0.000 0.317 7 A C -1.191 176.499 177.584 0.177 0.000 1.094 7 A CA -0.566 51.535 52.037 0.107 0.000 0.764 7 A CB 0.773 19.759 19.000 -0.023 0.000 1.230 7 A HN 0.670 nan 8.150 nan 0.000 0.448 8 I N 1.922 122.595 120.570 0.172 0.000 2.362 8 I HA 0.279 4.449 4.170 0.001 0.000 0.289 8 I C -0.842 175.350 176.117 0.124 0.000 0.994 8 I CA -0.459 60.922 61.300 0.136 0.000 1.158 8 I CB 1.883 39.924 38.000 0.068 0.000 1.315 8 I HN 0.572 nan 8.210 nan 0.000 0.451 9 D N 6.957 127.431 120.400 0.122 0.000 2.427 9 D HA 0.336 4.976 4.640 0.001 0.000 0.226 9 D C -0.926 175.421 176.300 0.078 0.000 1.076 9 D CA -0.241 53.811 54.000 0.086 0.000 0.849 9 D CB 1.422 42.269 40.800 0.078 0.000 1.052 9 D HN 0.101 nan 8.370 nan 0.000 0.515 10 V N 4.668 124.600 119.914 0.029 0.000 2.398 10 V HA 0.437 4.557 4.120 0.001 0.000 0.286 10 V C 0.110 176.155 176.094 -0.081 0.000 1.026 10 V CA -0.648 61.648 62.300 -0.006 0.000 0.868 10 V CB 1.456 33.242 31.823 -0.062 0.000 0.982 10 V HN 0.462 nan 8.190 nan 0.000 0.443 11 Q N 2.181 121.933 119.800 -0.080 0.000 2.421 11 Q HA 0.493 4.834 4.340 0.001 0.000 0.280 11 Q C -1.332 174.595 176.000 -0.122 0.000 1.085 11 Q CA -0.800 54.931 55.803 -0.119 0.000 0.807 11 Q CB 2.665 31.393 28.738 -0.015 0.000 1.405 11 Q HN 0.640 nan 8.270 nan 0.000 0.419 12 Y N 0.749 121.066 120.300 0.028 0.000 2.411 12 Y HA 0.130 4.681 4.550 0.001 0.000 0.333 12 Y C 1.162 177.076 175.900 0.023 0.000 1.186 12 Y CA 0.250 58.364 58.100 0.023 0.000 1.381 12 Y CB 0.456 38.926 38.460 0.016 0.000 1.273 12 Y HN 0.249 nan 8.280 nan 0.000 0.546 13 R N 0.579 121.203 120.500 0.206 0.000 2.784 13 R HA 0.017 4.358 4.340 0.001 0.000 0.266 13 R C 1.417 177.776 176.300 0.099 0.000 1.044 13 R CA 0.559 56.729 56.100 0.117 0.000 1.151 13 R CB 0.357 30.710 30.300 0.089 0.000 1.037 13 R HN 0.889 nan 8.270 nan 0.000 0.478 14 S N 0.868 116.607 115.700 0.064 0.000 2.442 14 S HA -0.149 4.322 4.470 0.001 0.000 0.236 14 S C 1.193 175.812 174.600 0.032 0.000 1.007 14 S CA 1.236 59.465 58.200 0.048 0.000 0.965 14 S CB -0.243 62.977 63.200 0.034 0.000 0.773 14 S HN 0.780 nan 8.310 nan 0.000 0.504 15 N N 1.188 119.905 118.700 0.028 0.000 2.398 15 N HA 0.064 4.804 4.740 0.001 0.000 0.188 15 N C -0.232 175.276 175.510 -0.003 0.000 1.122 15 N CA -0.027 53.030 53.050 0.011 0.000 0.866 15 N CB -0.186 38.307 38.487 0.011 0.000 0.970 15 N HN 0.351 nan 8.380 nan 0.000 0.462 16 V N 1.520 121.433 119.914 -0.002 0.000 2.398 16 V HA 0.308 4.428 4.120 0.001 0.000 0.286 16 V C 0.524 176.566 176.094 -0.088 0.000 1.026 16 V CA -0.920 61.343 62.300 -0.061 0.000 0.868 16 V CB 1.675 33.456 31.823 -0.070 0.000 0.982 16 V HN 0.118 nan 8.190 nan 0.000 0.443 17 R N 2.624 123.054 120.500 -0.118 0.000 2.441 17 R HA 0.279 4.619 4.340 0.001 0.000 0.284 17 R C -0.634 175.564 176.300 -0.169 0.000 1.070 17 R CA -0.278 55.761 56.100 -0.102 0.000 1.047 17 R CB 0.992 31.245 30.300 -0.079 0.000 1.016 17 R HN 0.760 nan 8.270 nan 0.000 0.477 18 D N 4.025 124.371 120.400 -0.090 0.000 2.443 18 D HA 0.258 4.899 4.640 0.001 0.000 0.281 18 D C -1.890 174.404 176.300 -0.010 0.000 1.210 18 D CA -2.199 51.769 54.000 -0.053 0.000 0.875 18 D CB 1.163 42.012 40.800 0.082 0.000 1.125 18 D HN 0.107 nan 8.370 nan 0.000 0.503 19 P HA -0.146 nan 4.420 nan 0.000 0.216 19 P C 1.317 178.624 177.300 0.012 0.000 1.150 19 P CA 1.074 64.168 63.100 -0.010 0.000 0.843 19 P CB 0.316 32.004 31.700 -0.019 0.000 0.787 20 R N -0.830 119.687 120.500 0.028 0.000 2.070 20 R HA -0.049 4.292 4.340 0.001 0.000 0.233 20 R C 2.629 178.955 176.300 0.043 0.000 1.137 20 R CA 1.695 57.819 56.100 0.041 0.000 0.945 20 R CB -1.634 28.703 30.300 0.062 0.000 0.845 20 R HN 0.230 nan 8.270 nan 0.000 0.430 21 G N 1.308 110.144 108.800 0.060 0.000 2.440 21 G HA2 -0.285 3.675 3.960 0.001 0.000 0.218 21 G HA3 -0.285 3.675 3.960 0.001 0.000 0.218 21 G C 1.144 176.065 174.900 0.035 0.000 1.154 21 G CA 0.770 45.903 45.100 0.054 0.000 0.767 21 G HN 0.359 nan 8.290 nan 0.000 0.552 22 E N -0.278 119.939 120.200 0.028 0.000 2.077 22 E HA -0.103 4.247 4.350 0.001 0.000 0.193 22 E C 2.772 179.381 176.600 0.015 0.000 0.989 22 E CA 1.416 57.826 56.400 0.018 0.000 0.800 22 E CB -0.233 29.473 29.700 0.010 0.000 0.746 22 E HN 0.324 nan 8.360 nan 0.000 0.452 23 T N 1.279 115.843 114.554 0.015 0.000 2.652 23 T HA -0.148 4.202 4.350 0.001 0.000 0.267 23 T C 1.970 176.678 174.700 0.014 0.000 1.039 23 T CA 1.049 63.157 62.100 0.013 0.000 1.153 23 T CB -0.228 68.648 68.868 0.013 0.000 0.863 23 T HN 0.096 nan 8.240 nan 0.000 0.428 24 I N 0.770 121.351 120.570 0.018 0.000 2.286 24 I HA -0.170 4.000 4.170 0.001 0.000 0.248 24 I C 2.694 178.820 176.117 0.015 0.000 1.115 24 I CA 1.364 62.675 61.300 0.017 0.000 1.392 24 I CB -0.309 37.703 38.000 0.020 0.000 1.065 24 I HN 0.354 nan 8.210 nan 0.000 0.418 25 E N 1.121 121.331 120.200 0.017 0.000 2.077 25 E HA -0.272 4.078 4.350 0.001 0.000 0.193 25 E C 2.414 179.021 176.600 0.012 0.000 0.989 25 E CA 0.993 57.402 56.400 0.015 0.000 0.800 25 E CB -0.022 29.688 29.700 0.016 0.000 0.746 25 E HN 0.294 nan 8.360 nan 0.000 0.452 26 R N 0.236 120.742 120.500 0.011 0.000 2.081 26 R HA -0.132 4.209 4.340 0.001 0.000 0.235 26 R C 2.247 178.552 176.300 0.008 0.000 1.131 26 R CA 1.537 57.642 56.100 0.008 0.000 0.960 26 R CB -0.196 30.109 30.300 0.007 0.000 0.856 26 R HN 0.136 nan 8.270 nan 0.000 0.436 27 V N 1.483 121.402 119.914 0.008 0.000 2.343 27 V HA -0.245 3.876 4.120 0.001 0.000 0.247 27 V C 2.406 178.504 176.094 0.008 0.000 1.051 27 V CA 1.614 63.919 62.300 0.008 0.000 1.036 27 V CB -0.367 31.461 31.823 0.008 0.000 0.654 27 V HN 0.341 nan 8.190 nan 0.000 0.451 28 L N -0.824 120.405 121.223 0.009 0.000 2.093 28 L HA -0.146 4.195 4.340 0.001 0.000 0.208 28 L C 2.800 179.674 176.870 0.008 0.000 1.085 28 L CA 1.598 56.443 54.840 0.008 0.000 0.755 28 L CB -0.497 41.568 42.059 0.010 0.000 0.904 28 L HN 0.247 nan 8.230 nan 0.000 0.435 29 R N -0.195 120.310 120.500 0.008 0.000 2.052 29 R HA -0.093 4.248 4.340 0.001 0.000 0.226 29 R C 2.148 178.452 176.300 0.006 0.000 1.145 29 R CA 1.289 57.393 56.100 0.007 0.000 0.952 29 R CB -0.140 30.164 30.300 0.007 0.000 0.847 29 R HN 0.390 nan 8.270 nan 0.000 0.431 30 E N -0.136 120.068 120.200 0.006 0.000 2.140 30 E HA -0.078 4.273 4.350 0.001 0.000 0.191 30 E C 1.739 178.341 176.600 0.005 0.000 0.973 30 E CA 0.574 56.977 56.400 0.005 0.000 0.829 30 E CB 0.343 30.046 29.700 0.005 0.000 0.781 30 E HN 0.251 nan 8.360 nan 0.000 0.466 31 E N 0.374 120.577 120.200 0.005 0.000 2.251 31 E HA 0.009 4.359 4.350 0.001 0.000 0.194 31 E C 1.480 178.082 176.600 0.005 0.000 0.964 31 E CA 0.562 56.965 56.400 0.005 0.000 0.868 31 E CB 0.294 29.997 29.700 0.005 0.000 0.828 31 E HN 0.031 nan 8.360 nan 0.000 0.481 32 K N -0.217 120.187 120.400 0.005 0.000 2.353 32 K HA 0.191 4.511 4.320 0.001 0.000 0.195 32 K C 0.954 177.557 176.600 0.005 0.000 1.031 32 K CA 0.533 56.823 56.287 0.005 0.000 1.079 32 K CB 1.029 33.532 32.500 0.006 0.000 0.857 32 K HN 0.193 nan 8.250 nan 0.000 0.535 33 G N 2.182 110.985 108.800 0.005 0.000 2.176 33 G HA2 -0.256 3.704 3.960 0.001 0.000 0.252 33 G HA3 -0.256 3.704 3.960 0.001 0.000 0.252 33 G C -0.157 174.746 174.900 0.005 0.000 1.024 33 G CA 0.088 45.191 45.100 0.005 0.000 0.755 33 G HN 0.202 nan 8.290 nan 0.000 0.507 34 L N 0.686 121.913 121.223 0.006 0.000 2.307 34 L HA 0.452 4.792 4.340 0.001 0.000 0.282 34 L C -1.416 175.458 176.870 0.007 0.000 1.051 34 L CA -2.316 52.528 54.840 0.006 0.000 0.804 34 L CB 1.548 43.611 42.059 0.007 0.000 1.197 34 L HN -0.080 nan 8.230 nan 0.000 0.431 35 P HA 0.096 nan 4.420 nan 0.000 0.226 35 P C -0.546 176.759 177.300 0.008 0.000 1.783 35 P CA 0.089 63.193 63.100 0.007 0.000 0.980 35 P CB 0.098 31.801 31.700 0.006 0.000 1.967 36 V N 2.359 122.278 119.914 0.009 0.000 2.547 36 V HA 0.425 4.545 4.120 0.001 0.000 0.299 36 V C 0.385 176.485 176.094 0.011 0.000 1.040 36 V CA -0.300 62.006 62.300 0.010 0.000 0.913 36 V CB 2.125 33.955 31.823 0.011 0.000 0.992 36 V HN 0.217 nan 8.190 nan 0.000 0.449 37 K N 1.774 122.181 120.400 0.012 0.000 2.509 37 K HA 0.564 4.885 4.320 0.001 0.000 0.266 37 K C -0.713 175.896 176.600 0.015 0.000 0.987 37 K CA -1.087 55.208 56.287 0.013 0.000 0.868 37 K CB 1.565 34.072 32.500 0.011 0.000 1.421 37 K HN 0.450 nan 8.250 nan 0.000 0.444 38 K N 0.852 121.262 120.400 0.016 0.000 3.148 38 K HA -0.228 4.092 4.320 0.001 0.000 0.267 38 K C -0.648 175.967 176.600 0.024 0.000 0.996 38 K CA 0.237 56.536 56.287 0.020 0.000 0.737 38 K CB -1.486 31.025 32.500 0.018 0.000 1.308 38 K HN 0.497 nan 8.250 nan 0.000 0.470 39 L N 1.170 122.408 121.223 0.025 0.000 2.367 39 L HA 0.131 4.472 4.340 0.001 0.000 0.275 39 L C 0.260 177.153 176.870 0.038 0.000 1.129 39 L CA 0.142 54.998 54.840 0.028 0.000 0.839 39 L CB 0.374 42.448 42.059 0.025 0.000 1.133 39 L HN 0.136 nan 8.230 nan 0.000 0.453 40 R N 5.341 125.865 120.500 0.040 0.000 2.513 40 R HA 0.472 4.812 4.340 0.001 0.000 0.301 40 R C -1.549 174.777 176.300 0.044 0.000 0.968 40 R CA -0.994 55.138 56.100 0.054 0.000 0.872 40 R CB 2.055 32.389 30.300 0.056 0.000 1.177 40 R HN 0.433 nan 8.270 nan 0.000 0.444 41 L N 2.048 123.305 121.223 0.057 0.000 2.287 41 L HA 0.714 5.055 4.340 0.001 0.000 0.287 41 L C -0.253 176.615 176.870 -0.004 0.000 1.022 41 L CA 0.258 55.118 54.840 0.034 0.000 0.814 41 L CB 1.555 43.644 42.059 0.049 0.000 1.217 41 L HN 0.782 nan 8.230 nan 0.000 0.420 42 G N 3.855 112.628 108.800 -0.046 0.000 3.058 42 G HA2 0.481 4.441 3.960 0.001 0.000 0.282 42 G HA3 0.481 4.441 3.960 0.001 0.000 0.282 42 G C -1.376 173.473 174.900 -0.085 0.000 1.248 42 G CA -0.816 44.208 45.100 -0.126 0.000 0.822 42 G HN 0.475 nan 8.290 nan 0.000 0.579 43 K N -0.008 120.336 120.400 -0.093 0.000 2.164 43 K HA 0.596 4.916 4.320 0.001 0.000 0.258 43 K C -0.939 175.647 176.600 -0.024 0.000 0.951 43 K CA -0.432 55.819 56.287 -0.061 0.000 0.844 43 K CB 1.929 34.385 32.500 -0.072 0.000 1.099 43 K HN 0.326 nan 8.250 nan 0.000 0.435 44 S N 3.470 119.159 115.700 -0.017 0.000 2.566 44 S HA 0.452 4.922 4.470 0.001 0.000 0.324 44 S C -0.667 173.942 174.600 0.015 0.000 1.081 44 S CA -0.745 57.468 58.200 0.022 0.000 1.105 44 S CB 0.094 63.304 63.200 0.016 0.000 0.981 44 S HN 0.455 nan 8.310 nan 0.000 0.464 45 I N 5.604 126.229 120.570 0.092 0.000 2.339 45 I HA 0.365 4.536 4.170 0.001 0.000 0.290 45 I C 0.131 176.405 176.117 0.261 0.000 0.994 45 I CA -0.598 60.757 61.300 0.092 0.000 1.191 45 I CB 1.196 39.219 38.000 0.038 0.000 1.343 45 I HN 0.632 nan 8.210 nan 0.000 0.458 46 H N 7.266 126.361 119.070 0.042 0.000 2.473 46 H HA 0.742 5.298 4.556 0.001 0.000 0.327 46 H C -0.530 174.838 175.328 0.067 0.000 1.105 46 H CA -0.910 55.177 56.048 0.064 0.000 1.280 46 H CB 1.807 31.598 29.762 0.049 0.000 1.450 46 H HN 0.466 nan 8.280 nan 0.000 0.492 47 L N -0.369 120.978 121.223 0.207 0.000 2.622 47 L HA 0.605 4.946 4.340 0.001 0.000 0.258 47 L C -1.423 175.553 176.870 0.177 0.000 0.996 47 L CA -1.069 53.868 54.840 0.161 0.000 0.858 47 L CB 2.768 44.906 42.059 0.131 0.000 1.449 47 L HN 0.515 nan 8.230 nan 0.000 0.411 48 E N 0.888 121.172 120.200 0.140 0.000 2.227 48 E HA 0.720 5.070 4.350 0.001 0.000 0.268 48 E C -1.471 175.230 176.600 0.169 0.000 0.907 48 E CA -1.002 55.482 56.400 0.139 0.000 0.786 48 E CB 3.156 32.895 29.700 0.065 0.000 1.191 48 E HN 0.452 nan 8.360 nan 0.000 0.411 49 V N 2.218 122.275 119.914 0.239 0.000 2.525 49 V HA 0.167 4.287 4.120 0.001 0.000 0.299 49 V C -0.540 175.705 176.094 0.251 0.000 1.034 49 V CA -0.743 61.706 62.300 0.248 0.000 0.863 49 V CB 1.772 33.794 31.823 0.332 0.000 0.999 49 V HN 0.663 nan 8.190 nan 0.000 0.423 50 E N 3.482 123.771 120.200 0.149 0.000 2.089 50 E HA 0.687 5.037 4.350 0.001 0.000 0.284 50 E C -0.329 176.363 176.600 0.153 0.000 1.023 50 E CA -0.054 56.406 56.400 0.101 0.000 0.819 50 E CB 1.054 30.772 29.700 0.029 0.000 1.076 50 E HN 0.919 nan 8.360 nan 0.000 0.396 51 A N 3.033 126.001 122.820 0.247 0.000 2.599 51 A HA 0.257 4.578 4.320 0.001 0.000 0.290 51 A C 0.399 178.154 177.584 0.286 0.000 1.101 51 A CA -0.616 51.558 52.037 0.228 0.000 0.674 51 A CB 1.437 20.560 19.000 0.205 0.000 1.277 51 A HN 0.450 nan 8.150 nan 0.000 0.419 52 E N -0.287 120.026 120.200 0.189 0.000 2.150 52 E HA -0.021 4.329 4.350 0.001 0.000 0.193 52 E C 0.391 177.132 176.600 0.235 0.000 0.985 52 E CA 1.721 58.236 56.400 0.190 0.000 0.814 52 E CB -0.472 29.307 29.700 0.132 0.000 0.752 52 E HN 0.845 nan 8.360 nan 0.000 0.466 53 N N -1.812 116.978 118.700 0.149 0.000 2.825 53 N HA 0.155 4.896 4.740 0.001 0.000 0.253 53 N C 0.321 175.527 175.510 -0.508 0.000 1.426 53 N CA -0.477 52.575 53.050 0.003 0.000 0.851 53 N CB 0.911 39.403 38.487 0.009 0.000 1.470 53 N HN -0.022 nan 8.380 nan 0.000 0.517 54 K N -0.532 119.406 120.400 -0.769 0.000 2.148 54 K HA -0.040 4.280 4.320 0.001 0.000 0.204 54 K C 0.512 176.916 176.600 -0.327 0.000 1.050 54 K CA 1.421 57.110 56.287 -0.997 0.000 0.942 54 K CB -0.155 32.002 32.500 -0.573 0.000 0.724 54 K HN 0.487 nan 8.250 nan 0.000 0.446 55 E N 1.594 121.684 120.200 -0.183 0.000 2.051 55 E HA -0.182 4.168 4.350 0.001 0.000 0.192 55 E C 1.933 178.529 176.600 -0.007 0.000 0.991 55 E CA 1.531 57.894 56.400 -0.060 0.000 0.799 55 E CB -0.088 29.581 29.700 -0.052 0.000 0.748 55 E HN 0.288 nan 8.360 nan 0.000 0.449 56 K N 0.924 121.299 120.400 -0.041 0.000 2.057 56 K HA -0.063 4.257 4.320 0.001 0.000 0.207 56 K C 1.900 178.501 176.600 0.002 0.000 1.049 56 K CA 1.527 57.810 56.287 -0.008 0.000 0.931 56 K CB -0.576 31.927 32.500 0.005 0.000 0.714 56 K HN 0.107 nan 8.250 nan 0.000 0.440 57 A N -0.242 122.565 122.820 -0.022 0.000 1.917 57 A HA -0.212 4.109 4.320 0.001 0.000 0.219 57 A C 2.255 179.840 177.584 0.001 0.000 1.182 57 A CA 1.827 53.914 52.037 0.083 0.000 0.633 57 A CB -1.097 17.994 19.000 0.152 0.000 0.819 57 A HN 0.584 nan 8.150 nan 0.000 0.448 58 Y N 0.494 120.705 120.300 -0.149 0.000 2.293 58 Y HA -0.136 4.414 4.550 0.001 0.000 0.291 58 Y C 2.294 178.057 175.900 -0.227 0.000 1.137 58 Y CA 1.865 59.770 58.100 -0.326 0.000 1.202 58 Y CB 0.041 38.407 38.460 -0.156 0.000 0.990 58 Y HN 0.308 nan 8.280 nan 0.000 0.537 59 E N 0.421 120.599 120.200 -0.037 0.000 2.072 59 E HA -0.177 4.173 4.350 0.001 0.000 0.191 59 E C 2.295 178.816 176.600 -0.131 0.000 0.985 59 E CA 1.488 57.846 56.400 -0.070 0.000 0.801 59 E CB -0.417 29.281 29.700 -0.003 0.000 0.750 59 E HN 0.596 nan 8.360 nan 0.000 0.452 60 I N 0.445 120.948 120.570 -0.111 0.000 2.226 60 I HA -0.248 3.923 4.170 0.001 0.000 0.245 60 I C 2.399 178.413 176.117 -0.171 0.000 1.100 60 I CA 0.679 61.919 61.300 -0.101 0.000 1.374 60 I CB -0.320 37.657 38.000 -0.037 0.000 1.057 60 I HN -0.074 nan 8.210 nan 0.000 0.413 61 V N 0.929 120.669 119.914 -0.290 0.000 2.282 61 V HA -0.339 3.782 4.120 0.001 0.000 0.249 61 V C 2.455 178.355 176.094 -0.324 0.000 1.057 61 V CA 1.976 64.056 62.300 -0.367 0.000 1.032 61 V CB -0.724 30.691 31.823 -0.680 0.000 0.645 61 V HN 0.398 nan 8.190 nan 0.000 0.447 62 K N -0.129 120.059 120.400 -0.352 0.000 2.057 62 K HA -0.187 4.134 4.320 0.001 0.000 0.207 62 K C 2.471 178.969 176.600 -0.169 0.000 1.049 62 K CA 1.557 57.710 56.287 -0.223 0.000 0.931 62 K CB -0.256 32.129 32.500 -0.192 0.000 0.714 62 K HN 0.303 nan 8.250 nan 0.000 0.440 63 K N 0.839 121.151 120.400 -0.147 0.000 2.057 63 K HA -0.106 4.215 4.320 0.001 0.000 0.207 63 K C 2.141 178.666 176.600 -0.125 0.000 1.049 63 K CA 1.232 57.453 56.287 -0.109 0.000 0.931 63 K CB -0.578 31.873 32.500 -0.081 0.000 0.714 63 K HN 0.360 nan 8.250 nan 0.000 0.440 64 A N 0.053 122.788 122.820 -0.142 0.000 1.940 64 A HA -0.176 4.145 4.320 0.001 0.000 0.219 64 A C 2.597 180.068 177.584 -0.188 0.000 1.176 64 A CA 2.015 53.969 52.037 -0.138 0.000 0.631 64 A CB -1.283 17.642 19.000 -0.124 0.000 0.814 64 A HN 0.694 nan 8.150 nan 0.000 0.446 65 C N -0.866 118.264 119.300 -0.284 0.000 2.432 65 C HA -0.085 4.376 4.460 0.001 0.000 0.277 65 C C 2.649 177.451 174.990 -0.313 0.000 1.249 65 C CA 1.143 59.899 59.018 -0.437 0.000 1.725 65 C CB -1.329 25.856 27.740 -0.924 0.000 2.028 65 C HN 0.688 nan 8.230 nan 0.000 0.477 66 E N 0.449 120.518 120.200 -0.219 0.000 2.077 66 E HA -0.166 4.185 4.350 0.001 0.000 0.193 66 E C 2.080 178.622 176.600 -0.097 0.000 0.989 66 E CA 0.919 57.245 56.400 -0.123 0.000 0.800 66 E CB -0.111 29.543 29.700 -0.076 0.000 0.746 66 E HN 0.583 nan 8.360 nan 0.000 0.452 67 E N -0.431 119.711 120.200 -0.097 0.000 2.371 67 E HA -0.026 4.324 4.350 0.001 0.000 0.194 67 E C 1.448 178.006 176.600 -0.070 0.000 1.012 67 E CA 0.540 56.897 56.400 -0.071 0.000 0.860 67 E CB 0.661 30.324 29.700 -0.062 0.000 0.811 67 E HN 0.148 nan 8.360 nan 0.000 0.502 68 L N -2.004 119.163 121.223 -0.093 0.000 2.126 68 L HA 0.117 4.457 4.340 0.001 0.000 0.236 68 L C 1.225 178.037 176.870 -0.096 0.000 1.151 68 L CA 0.397 55.190 54.840 -0.079 0.000 1.286 68 L CB -0.193 41.827 42.059 -0.065 0.000 2.572 68 L HN -0.068 nan 8.230 nan 0.000 0.535 69 L N -0.018 121.123 121.223 -0.137 0.000 2.341 69 L HA 0.212 4.552 4.340 0.001 0.000 0.214 69 L C -0.109 176.664 176.870 -0.163 0.000 1.115 69 L CA 0.242 54.995 54.840 -0.144 0.000 0.820 69 L CB 0.129 42.089 42.059 -0.165 0.000 0.944 69 L HN -0.040 nan 8.230 nan 0.000 0.452 70 V N 0.109 119.905 119.914 -0.196 0.000 2.531 70 V HA 0.234 4.355 4.120 0.001 0.000 0.301 70 V C -0.271 175.766 176.094 -0.094 0.000 1.034 70 V CA -0.893 61.302 62.300 -0.175 0.000 0.865 70 V CB 1.872 33.507 31.823 -0.313 0.000 0.995 70 V HN 0.109 nan 8.190 nan 0.000 0.424 71 N N 6.966 125.642 118.700 -0.040 0.000 2.420 71 N HA 0.201 4.942 4.740 0.001 0.000 0.262 71 N C -1.447 174.077 175.510 0.024 0.000 1.144 71 N CA -1.513 51.538 53.050 0.002 0.000 0.952 71 N CB 2.032 40.543 38.487 0.040 0.000 1.081 71 N HN 0.362 nan 8.380 nan 0.000 0.480 72 P HA -0.057 nan 4.420 nan 0.000 0.229 72 P C 1.171 178.496 177.300 0.043 0.000 1.160 72 P CA 0.552 63.671 63.100 0.032 0.000 0.777 72 P CB 0.644 32.355 31.700 0.018 0.000 0.814 73 V N 0.257 120.196 119.914 0.042 0.000 2.500 73 V HA -0.075 4.046 4.120 0.001 0.000 0.243 73 V C 2.523 178.653 176.094 0.060 0.000 1.039 73 V CA 1.785 64.110 62.300 0.042 0.000 1.053 73 V CB -0.356 31.486 31.823 0.031 0.000 0.695 73 V HN 0.042 nan 8.190 nan 0.000 0.463 74 V N -3.137 116.831 119.914 0.090 0.000 3.645 74 V HA 0.391 4.511 4.120 0.001 0.000 0.275 74 V C 0.555 176.780 176.094 0.218 0.000 1.356 74 V CA 0.100 62.484 62.300 0.140 0.000 1.051 74 V CB 0.166 32.079 31.823 0.150 0.000 0.828 74 V HN 0.467 nan 8.190 nan 0.000 0.441 75 E N 1.267 121.556 120.200 0.148 0.000 2.263 75 E HA 0.638 4.989 4.350 0.001 0.000 0.264 75 E C -0.781 175.880 176.600 0.102 0.000 0.923 75 E CA -0.629 55.832 56.400 0.101 0.000 0.802 75 E CB 1.964 31.673 29.700 0.014 0.000 1.228 75 E HN 0.729 nan 8.360 nan 0.000 0.417 76 E N 0.725 120.985 120.200 0.099 0.000 2.410 76 E HA 0.551 4.901 4.350 0.001 0.000 0.269 76 E C -1.365 175.349 176.600 0.190 0.000 0.937 76 E CA -0.962 55.517 56.400 0.131 0.000 0.793 76 E CB 1.765 31.500 29.700 0.058 0.000 1.314 76 E HN 0.496 nan 8.360 nan 0.000 0.447 77 Y N -1.685 118.602 120.300 -0.023 0.000 2.581 77 Y HA 0.624 5.174 4.550 0.001 0.000 0.337 77 Y C -1.502 174.391 175.900 -0.013 0.000 1.108 77 Y CA -1.046 57.037 58.100 -0.028 0.000 1.033 77 Y CB 1.702 40.134 38.460 -0.046 0.000 1.318 77 Y HN 0.559 nan 8.280 nan 0.000 0.459 78 E N 2.045 122.260 120.200 0.025 0.000 2.238 78 E HA 0.696 5.046 4.350 0.001 0.000 0.267 78 E C -1.553 175.103 176.600 0.092 0.000 0.887 78 E CA -1.317 55.069 56.400 -0.024 0.000 0.769 78 E CB 3.148 32.853 29.700 0.009 0.000 1.187 78 E HN 0.532 nan 8.360 nan 0.000 0.416 79 V N 2.884 122.855 119.914 0.094 0.000 2.555 79 V HA 0.563 4.683 4.120 0.001 0.000 0.302 79 V C -0.257 175.972 176.094 0.225 0.000 1.038 79 V CA -0.724 61.676 62.300 0.167 0.000 0.887 79 V CB 1.488 33.370 31.823 0.098 0.000 0.991 79 V HN 0.671 nan 8.190 nan 0.000 0.434 80 R N 2.273 122.923 120.500 0.249 0.000 2.808 80 R HA 0.691 5.032 4.340 0.001 0.000 0.272 80 R C -0.983 175.492 176.300 0.292 0.000 0.995 80 R CA -0.920 55.321 56.100 0.236 0.000 0.917 80 R CB 2.242 32.615 30.300 0.123 0.000 1.217 80 R HN 0.592 nan 8.270 nan 0.000 0.471 81 E N 1.575 121.886 120.200 0.186 0.000 2.366 81 E HA 0.251 4.601 4.350 0.001 0.000 0.266 81 E C -0.339 176.221 176.600 -0.068 0.000 1.051 81 E CA -0.339 56.048 56.400 -0.022 0.000 0.884 81 E CB 1.098 30.757 29.700 -0.069 0.000 1.006 81 E HN 0.290 nan 8.360 nan 0.000 0.417 82 L N 0.000 121.129 121.223 -0.156 0.000 2.949 82 L HA 0.000 4.341 4.340 0.001 0.000 0.249 82 L CA 0.000 54.759 54.840 -0.135 0.000 0.813 82 L CB 0.000 41.942 42.059 -0.195 0.000 0.961 82 L HN 0.000 nan 8.230 nan 0.000 0.502