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 1k50_1_D DATA FIRST_RESID 2 DATA SEQUENCE EEVTIKANLI FANGSTQTAE FKGTFEKATS EAYAYADTLK KDNGEWTADV DATA SEQUENCE ADKGYTLNIK FAG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.643 176.600 0.072 0.000 1.382 2 E CA 0.000 56.438 56.400 0.064 0.000 0.976 2 E CB 0.000 29.727 29.700 0.045 0.000 0.812 3 E N 1.774 122.011 120.200 0.062 0.000 2.313 3 E HA 0.387 4.734 4.350 -0.005 0.000 0.276 3 E C -1.183 175.451 176.600 0.057 0.000 1.031 3 E CA -0.303 56.127 56.400 0.050 0.000 0.857 3 E CB 1.416 31.137 29.700 0.034 0.000 1.040 3 E HN 0.014 nan 8.360 nan 0.000 0.408 4 V N 3.512 123.452 119.914 0.043 0.000 2.656 4 V HA 0.328 4.444 4.120 -0.005 0.000 0.307 4 V C -0.480 175.606 176.094 -0.014 0.000 1.051 4 V CA -0.744 61.574 62.300 0.031 0.000 0.893 4 V CB 2.361 34.223 31.823 0.064 0.000 0.999 4 V HN 0.737 nan 8.190 nan 0.000 0.426 5 T N 5.753 120.288 114.554 -0.031 0.000 2.786 5 T HA 0.568 4.915 4.350 -0.005 0.000 0.283 5 T C -0.543 174.126 174.700 -0.053 0.000 0.992 5 T CA -0.294 61.780 62.100 -0.044 0.000 0.954 5 T CB 0.868 69.706 68.868 -0.049 0.000 0.934 5 T HN 0.278 nan 8.240 nan 0.000 0.440 6 I N 3.567 124.114 120.570 -0.039 0.000 2.330 6 I HA 0.350 4.517 4.170 -0.005 0.000 0.289 6 I C 0.382 176.508 176.117 0.015 0.000 1.001 6 I CA -0.798 60.483 61.300 -0.032 0.000 1.193 6 I CB 1.302 39.258 38.000 -0.073 0.000 1.345 6 I HN 0.535 nan 8.210 nan 0.000 0.461 7 K N 5.974 126.364 120.400 -0.016 0.000 2.264 7 K HA 0.620 4.936 4.320 -0.005 0.000 0.277 7 K C -0.571 176.032 176.600 0.006 0.000 1.067 7 K CA -0.399 55.874 56.287 -0.024 0.000 0.900 7 K CB 0.994 33.471 32.500 -0.039 0.000 1.124 7 K HN 0.727 nan 8.250 nan 0.000 0.469 8 A N 4.810 127.658 122.820 0.046 0.000 2.260 8 A HA 0.322 4.639 4.320 -0.005 0.000 0.308 8 A C -0.847 176.747 177.584 0.016 0.000 1.254 8 A CA -0.839 51.226 52.037 0.048 0.000 0.874 8 A CB 0.350 19.434 19.000 0.140 0.000 1.153 8 A HN 0.777 nan 8.150 nan 0.000 0.527 9 N N 2.656 121.345 118.700 -0.017 0.000 2.485 9 N HA 0.358 5.095 4.740 -0.005 0.000 0.243 9 N C -0.913 174.547 175.510 -0.082 0.000 0.987 9 N CA -0.041 52.993 53.050 -0.027 0.000 0.940 9 N CB 1.175 39.649 38.487 -0.021 0.000 1.122 9 N HN 0.600 nan 8.380 nan 0.000 0.509 10 L N 3.338 124.496 121.223 -0.107 0.000 2.290 10 L HA 0.483 4.820 4.340 -0.005 0.000 0.284 10 L C 0.200 176.805 176.870 -0.441 0.000 1.078 10 L CA -0.407 54.229 54.840 -0.340 0.000 0.815 10 L CB 0.623 42.467 42.059 -0.359 0.000 1.162 10 L HN 0.272 nan 8.230 nan 0.000 0.435 11 I N 3.405 123.675 120.570 -0.500 0.000 2.355 11 I HA 0.363 4.530 4.170 -0.005 0.000 0.288 11 I C -0.458 175.392 176.117 -0.446 0.000 0.999 11 I CA -0.209 60.907 61.300 -0.306 0.000 1.163 11 I CB 1.022 38.942 38.000 -0.133 0.000 1.316 11 I HN 0.306 nan 8.210 nan 0.000 0.454 12 F N 3.075 123.039 119.950 0.023 0.000 2.440 12 F HA 0.511 5.034 4.527 -0.006 0.000 0.328 12 F C 1.498 177.313 175.800 0.025 0.000 1.070 12 F CA -0.560 57.455 58.000 0.025 0.000 1.011 12 F CB 1.335 40.346 39.000 0.019 0.000 1.226 12 F HN 0.503 nan 8.300 nan 0.000 0.491 13 A N 1.268 124.214 122.820 0.211 0.000 1.986 13 A HA -0.293 4.024 4.320 -0.005 0.000 0.220 13 A C 1.806 179.455 177.584 0.108 0.000 1.171 13 A CA 2.259 54.370 52.037 0.123 0.000 0.640 13 A CB -1.251 17.810 19.000 0.102 0.000 0.811 13 A HN 0.884 nan 8.150 nan 0.000 0.451 14 N N -1.643 117.134 118.700 0.129 0.000 2.550 14 N HA 0.248 4.985 4.740 -0.005 0.000 0.186 14 N C 1.115 176.676 175.510 0.085 0.000 1.110 14 N CA 1.711 54.812 53.050 0.085 0.000 0.912 14 N CB -0.221 38.302 38.487 0.059 0.000 0.968 14 N HN 0.806 nan 8.380 nan 0.000 0.448 15 G N -0.847 108.021 108.800 0.114 0.000 2.279 15 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.223 15 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.223 15 G C 0.395 175.366 174.900 0.117 0.000 1.015 15 G CA 0.325 45.481 45.100 0.093 0.000 0.621 15 G HN 0.877 nan 8.290 nan 0.000 0.506 16 S N 0.129 115.917 115.700 0.147 0.000 2.617 16 S HA 0.636 5.103 4.470 -0.005 0.000 0.255 16 S C 0.249 175.033 174.600 0.307 0.000 1.318 16 S CA 1.297 59.595 58.200 0.164 0.000 0.978 16 S CB 1.522 64.777 63.200 0.091 0.000 0.961 16 S HN 2.139 nan 8.310 nan 0.000 0.582 17 T N -2.132 112.596 114.554 0.289 0.000 2.942 17 T HA 0.535 4.882 4.350 -0.005 0.000 0.327 17 T C -1.505 173.377 174.700 0.305 0.000 1.360 17 T CA -0.967 61.323 62.100 0.317 0.000 1.055 17 T CB 1.345 70.289 68.868 0.127 0.000 1.261 17 T HN 0.767 nan 8.240 nan 0.000 0.485 18 Q N 0.539 120.555 119.800 0.360 0.000 2.416 18 Q HA 0.748 5.084 4.340 -0.005 0.000 0.279 18 Q C -1.038 175.043 176.000 0.135 0.000 1.101 18 Q CA -1.165 54.791 55.803 0.255 0.000 0.830 18 Q CB 2.609 31.570 28.738 0.370 0.000 1.402 18 Q HN 0.766 nan 8.270 nan 0.000 0.445 19 T N 0.600 115.198 114.554 0.074 0.000 2.881 19 T HA 0.743 5.090 4.350 -0.005 0.000 0.290 19 T C -1.426 173.241 174.700 -0.054 0.000 1.000 19 T CA -0.592 61.515 62.100 0.011 0.000 0.978 19 T CB 1.502 70.361 68.868 -0.014 0.000 0.997 19 T HN 0.653 nan 8.240 nan 0.000 0.443 20 A N 2.858 125.618 122.820 -0.100 0.000 2.515 20 A HA 0.824 5.141 4.320 -0.005 0.000 0.298 20 A C -1.097 176.245 177.584 -0.404 0.000 1.059 20 A CA -0.846 51.000 52.037 -0.319 0.000 0.698 20 A CB 1.523 20.285 19.000 -0.397 0.000 1.289 20 A HN 0.737 nan 8.150 nan 0.000 0.404 21 E N 0.350 120.121 120.200 -0.715 0.000 2.266 21 E HA 0.654 5.000 4.350 -0.005 0.000 0.268 21 E C -1.823 174.153 176.600 -1.040 0.000 0.879 21 E CA -0.318 55.727 56.400 -0.593 0.000 0.762 21 E CB 2.204 31.716 29.700 -0.313 0.000 1.199 21 E HN 0.472 nan 8.360 nan 0.000 0.422 22 F N 0.949 120.808 119.950 -0.151 0.000 2.565 22 F HA 0.486 5.010 4.527 -0.004 0.000 0.313 22 F C 0.008 175.731 175.800 -0.128 0.000 1.091 22 F CA -0.901 57.011 58.000 -0.146 0.000 0.915 22 F CB 1.763 40.660 39.000 -0.171 0.000 1.208 22 F HN 0.066 nan 8.300 nan 0.000 0.453 23 K N 1.141 121.556 120.400 0.024 0.000 2.426 23 K HA 0.899 5.216 4.320 -0.005 0.000 0.251 23 K C -0.237 176.366 176.600 0.005 0.000 0.941 23 K CA -1.041 55.243 56.287 -0.006 0.000 0.808 23 K CB 2.773 35.254 32.500 -0.031 0.000 1.265 23 K HN 0.896 nan 8.250 nan 0.000 0.432 24 G N 0.138 108.938 108.800 -0.000 0.000 2.398 24 G HA2 0.022 3.979 3.960 -0.005 0.000 0.251 24 G HA3 0.022 3.979 3.960 -0.005 0.000 0.251 24 G C -0.830 174.082 174.900 0.019 0.000 1.277 24 G CA -0.535 44.569 45.100 0.007 0.000 0.927 24 G HN 0.617 nan 8.290 nan 0.000 0.477 25 T N -1.297 113.274 114.554 0.030 0.000 2.813 25 T HA 0.417 4.763 4.350 -0.005 0.000 0.297 25 T C 1.297 176.044 174.700 0.078 0.000 1.036 25 T CA 0.663 62.805 62.100 0.070 0.000 1.044 25 T CB 1.024 69.937 68.868 0.074 0.000 0.993 25 T HN 0.974 nan 8.240 nan 0.000 0.535 26 F N 0.834 120.785 119.950 0.002 0.000 2.091 26 F HA -0.127 4.397 4.527 -0.006 0.000 0.299 26 F C 2.580 178.371 175.800 -0.014 0.000 1.103 26 F CA 2.338 60.336 58.000 -0.004 0.000 1.228 26 F CB -0.288 38.719 39.000 0.011 0.000 0.984 26 F HN 0.940 nan 8.300 nan 0.000 0.477 27 E N 0.251 120.569 120.200 0.197 0.000 2.038 27 E HA -0.321 4.026 4.350 -0.005 0.000 0.195 27 E C 2.356 178.928 176.600 -0.047 0.000 1.000 27 E CA 1.742 58.199 56.400 0.096 0.000 0.803 27 E CB -0.319 29.454 29.700 0.121 0.000 0.750 27 E HN 0.468 nan 8.360 nan 0.000 0.448 28 K N -0.197 120.180 120.400 -0.038 0.000 2.062 28 K HA -0.087 4.230 4.320 -0.005 0.000 0.205 28 K C 2.046 178.563 176.600 -0.139 0.000 1.051 28 K CA 1.031 57.279 56.287 -0.066 0.000 0.941 28 K CB -0.148 32.339 32.500 -0.021 0.000 0.719 28 K HN 0.171 nan 8.250 nan 0.000 0.440 29 A N 0.810 123.535 122.820 -0.158 0.000 1.898 29 A HA -0.148 4.169 4.320 -0.005 0.000 0.216 29 A C 2.194 179.553 177.584 -0.374 0.000 1.181 29 A CA 2.226 54.160 52.037 -0.172 0.000 0.620 29 A CB -1.112 17.810 19.000 -0.129 0.000 0.819 29 A HN 0.629 nan 8.150 nan 0.000 0.442 30 T N -2.809 111.420 114.554 -0.541 0.000 2.812 30 T HA -0.095 4.252 4.350 -0.005 0.000 0.264 30 T C 2.031 176.051 174.700 -1.133 0.000 1.042 30 T CA 1.721 63.318 62.100 -0.839 0.000 1.140 30 T CB -0.644 67.729 68.868 -0.824 0.000 0.870 30 T HN 0.271 nan 8.240 nan 0.000 0.445 31 S N 1.897 117.221 115.700 -0.628 0.000 2.368 31 S HA -0.116 4.351 4.470 -0.005 0.000 0.225 31 S C 2.084 176.465 174.600 -0.365 0.000 1.030 31 S CA 1.449 59.430 58.200 -0.365 0.000 0.999 31 S CB -0.409 62.737 63.200 -0.091 0.000 0.844 31 S HN 0.680 nan 8.310 nan 0.000 0.459 32 E N 1.391 121.354 120.200 -0.396 0.000 2.110 32 E HA -0.109 4.237 4.350 -0.005 0.000 0.193 32 E C 2.369 178.454 176.600 -0.858 0.000 0.988 32 E CA 0.992 57.129 56.400 -0.437 0.000 0.804 32 E CB -0.281 29.252 29.700 -0.279 0.000 0.745 32 E HN 0.527 nan 8.360 nan 0.000 0.458 33 A N 0.924 123.058 122.820 -1.144 0.000 1.877 33 A HA -0.196 4.120 4.320 -0.005 0.000 0.216 33 A C 1.850 179.106 177.584 -0.547 0.000 1.186 33 A CA 1.349 52.680 52.037 -1.176 0.000 0.620 33 A CB -0.764 17.775 19.000 -0.767 0.000 0.822 33 A HN 0.236 nan 8.150 nan 0.000 0.443 34 Y N -0.081 120.038 120.300 -0.303 0.000 2.181 34 Y HA -0.043 4.504 4.550 -0.005 0.000 0.288 34 Y C 2.928 178.817 175.900 -0.017 0.000 1.146 34 Y CA 0.197 58.239 58.100 -0.096 0.000 1.164 34 Y CB -1.330 37.222 38.460 0.155 0.000 0.982 34 Y HN 0.312 nan 8.280 nan 0.000 0.515 35 A N -0.659 122.201 122.820 0.068 0.000 1.933 35 A HA -0.242 4.075 4.320 -0.005 0.000 0.218 35 A C 2.146 179.744 177.584 0.023 0.000 1.175 35 A CA 1.614 53.687 52.037 0.060 0.000 0.628 35 A CB -1.290 17.720 19.000 0.018 0.000 0.814 35 A HN 0.526 nan 8.150 nan 0.000 0.444 36 Y N 0.599 120.797 120.300 -0.169 0.000 2.163 36 Y HA -0.020 4.527 4.550 -0.005 0.000 0.288 36 Y C 2.631 178.483 175.900 -0.080 0.000 1.136 36 Y CA 1.075 59.117 58.100 -0.097 0.000 1.147 36 Y CB -0.672 37.730 38.460 -0.097 0.000 0.987 36 Y HN 0.290 nan 8.280 nan 0.000 0.509 37 A N 0.127 122.747 122.820 -0.333 0.000 1.940 37 A HA -0.203 4.114 4.320 -0.005 0.000 0.219 37 A C 1.897 179.339 177.584 -0.237 0.000 1.176 37 A CA 2.024 53.734 52.037 -0.545 0.000 0.631 37 A CB -0.822 17.463 19.000 -1.191 0.000 0.814 37 A HN 0.547 nan 8.150 nan 0.000 0.446 38 D N -0.397 120.040 120.400 0.062 0.000 2.219 38 D HA -0.109 4.528 4.640 -0.005 0.000 0.205 38 D C 2.190 178.526 176.300 0.059 0.000 0.970 38 D CA 1.859 55.998 54.000 0.233 0.000 0.851 38 D CB -0.560 40.376 40.800 0.227 0.000 0.943 38 D HN 0.651 nan 8.370 nan 0.000 0.488 39 T N -1.573 112.941 114.554 -0.067 0.000 3.072 39 T HA -0.017 4.330 4.350 -0.005 0.000 0.266 39 T C 1.911 176.563 174.700 -0.081 0.000 1.127 39 T CA 0.416 62.472 62.100 -0.073 0.000 1.107 39 T CB -0.250 68.558 68.868 -0.100 0.000 0.910 39 T HN 0.135 nan 8.240 nan 0.000 0.513 40 L N -0.480 120.679 121.223 -0.106 0.000 2.607 40 L HA 0.321 4.657 4.340 -0.005 0.000 0.228 40 L C 2.513 179.428 176.870 0.076 0.000 1.123 40 L CA 0.064 54.891 54.840 -0.022 0.000 0.890 40 L CB -0.138 41.912 42.059 -0.016 0.000 1.103 40 L HN 0.155 nan 8.230 nan 0.000 0.468 41 K N 0.711 121.171 120.400 0.099 0.000 2.148 41 K HA -0.191 4.126 4.320 -0.005 0.000 0.204 41 K C 1.982 178.629 176.600 0.077 0.000 1.050 41 K CA 0.966 57.330 56.287 0.128 0.000 0.942 41 K CB 0.035 32.618 32.500 0.139 0.000 0.724 41 K HN 0.197 nan 8.250 nan 0.000 0.446 42 K N 1.361 121.792 120.400 0.051 0.000 2.009 42 K HA -0.193 4.124 4.320 -0.005 0.000 0.210 42 K C 1.220 177.841 176.600 0.035 0.000 1.049 42 K CA 2.008 58.316 56.287 0.034 0.000 0.929 42 K CB 0.090 32.603 32.500 0.022 0.000 0.714 42 K HN 0.059 nan 8.250 nan 0.000 0.440 43 D N -0.416 120.005 120.400 0.036 0.000 2.333 43 D HA -0.013 4.623 4.640 -0.005 0.000 0.208 43 D C 0.884 177.219 176.300 0.058 0.000 0.984 43 D CA 0.527 54.545 54.000 0.031 0.000 0.873 43 D CB 0.196 41.000 40.800 0.006 0.000 0.935 43 D HN 0.316 nan 8.370 nan 0.000 0.521 44 N N 0.053 118.813 118.700 0.100 0.000 2.181 44 N HA 0.196 4.933 4.740 -0.005 0.000 0.207 44 N C 1.043 176.634 175.510 0.136 0.000 1.182 44 N CA 0.390 53.533 53.050 0.155 0.000 0.893 44 N CB 2.493 41.155 38.487 0.292 0.000 1.032 44 N HN 0.102 nan 8.380 nan 0.000 0.513 45 G N 1.455 110.317 108.800 0.105 0.000 2.655 45 G HA2 -0.182 3.774 3.960 -0.005 0.000 0.680 45 G HA3 -0.182 3.774 3.960 -0.005 0.000 0.680 45 G C -0.859 174.102 174.900 0.101 0.000 1.302 45 G CA -0.769 44.381 45.100 0.083 0.000 0.872 45 G HN 0.004 nan 8.290 nan 0.000 0.540 46 E N -0.022 120.206 120.200 0.046 0.000 2.408 46 E HA 0.353 4.700 4.350 -0.005 0.000 0.259 46 E C 0.531 177.179 176.600 0.080 0.000 1.110 46 E CA 0.342 56.737 56.400 -0.010 0.000 0.929 46 E CB 0.572 30.216 29.700 -0.095 0.000 0.971 46 E HN 0.653 nan 8.360 nan 0.000 0.438 47 W N 0.163 121.437 121.300 -0.044 0.000 2.799 47 W HA 0.574 5.231 4.660 -0.004 0.000 0.349 47 W C -0.673 175.811 176.519 -0.059 0.000 1.100 47 W CA -0.949 56.363 57.345 -0.056 0.000 1.174 47 W CB 0.422 29.841 29.460 -0.068 0.000 1.427 47 W HN 0.382 nan 8.180 nan 0.000 0.547 48 T N -0.910 113.826 114.554 0.303 0.000 2.907 48 T HA 0.855 5.202 4.350 -0.005 0.000 0.290 48 T C -0.731 174.159 174.700 0.318 0.000 1.066 48 T CA -0.639 61.575 62.100 0.190 0.000 1.012 48 T CB 1.950 70.855 68.868 0.063 0.000 1.184 48 T HN 1.003 nan 8.240 nan 0.000 0.522 49 A N 0.865 123.823 122.820 0.231 0.000 2.593 49 A HA 0.913 5.230 4.320 -0.005 0.000 0.290 49 A C -1.702 175.951 177.584 0.114 0.000 1.126 49 A CA -0.779 51.375 52.037 0.196 0.000 0.695 49 A CB 1.619 20.799 19.000 0.301 0.000 1.290 49 A HN 1.253 nan 8.150 nan 0.000 0.414 50 D N -1.542 118.912 120.400 0.091 0.000 2.623 50 D HA 0.541 5.178 4.640 -0.005 0.000 0.241 50 D C -1.363 174.979 176.300 0.069 0.000 1.241 50 D CA -0.496 53.547 54.000 0.072 0.000 0.788 50 D CB 1.426 42.256 40.800 0.050 0.000 1.413 50 D HN 0.468 nan 8.370 nan 0.000 0.429 51 V N -0.048 119.908 119.914 0.070 0.000 2.628 51 V HA 0.971 5.088 4.120 -0.005 0.000 0.306 51 V C 0.047 176.170 176.094 0.048 0.000 1.045 51 V CA -0.214 62.126 62.300 0.066 0.000 0.905 51 V CB 0.820 32.700 31.823 0.095 0.000 0.997 51 V HN 1.083 nan 8.190 nan 0.000 0.436 52 A N 2.015 124.855 122.820 0.034 0.000 2.533 52 A HA 0.751 5.068 4.320 -0.005 0.000 0.293 52 A C -0.903 176.688 177.584 0.013 0.000 1.228 52 A CA -0.469 51.583 52.037 0.024 0.000 0.689 52 A CB 1.042 20.053 19.000 0.019 0.000 1.303 52 A HN 0.793 nan 8.150 nan 0.000 0.444 53 D N 0.067 120.472 120.400 0.009 0.000 2.737 53 D HA -0.137 4.500 4.640 -0.005 0.000 0.238 53 D C -0.023 176.263 176.300 -0.023 0.000 1.157 53 D CA 1.654 55.652 54.000 -0.003 0.000 0.694 53 D CB -0.778 40.017 40.800 -0.007 0.000 1.021 53 D HN 0.712 nan 8.370 nan 0.000 0.420 54 K N 0.503 120.892 120.400 -0.019 0.000 2.451 54 K HA 0.350 4.666 4.320 -0.005 0.000 0.280 54 K C 0.580 177.113 176.600 -0.112 0.000 1.020 54 K CA 0.456 56.703 56.287 -0.068 0.000 1.008 54 K CB 0.571 33.062 32.500 -0.015 0.000 0.917 54 K HN 0.298 nan 8.250 nan 0.000 0.478 55 G N 2.459 111.091 108.800 -0.279 0.000 2.684 55 G HA2 0.530 4.487 3.960 -0.005 0.000 0.290 55 G HA3 0.530 4.487 3.960 -0.005 0.000 0.290 55 G C -2.102 172.447 174.900 -0.584 0.000 1.425 55 G CA -0.689 44.262 45.100 -0.247 0.000 0.822 55 G HN 0.497 nan 8.290 nan 0.000 0.482 56 Y N -1.115 119.198 120.300 0.021 0.000 2.562 56 Y HA 0.632 5.179 4.550 -0.006 0.000 0.345 56 Y C 0.139 176.048 175.900 0.014 0.000 1.045 56 Y CA -0.818 57.294 58.100 0.019 0.000 1.028 56 Y CB 2.707 41.177 38.460 0.017 0.000 1.297 56 Y HN 0.446 nan 8.280 nan 0.000 0.463 57 T N 3.538 118.186 114.554 0.158 0.000 2.770 57 T HA 0.424 4.771 4.350 -0.005 0.000 0.283 57 T C -1.351 173.407 174.700 0.096 0.000 0.988 57 T CA -0.406 61.751 62.100 0.095 0.000 0.957 57 T CB 0.519 69.419 68.868 0.053 0.000 0.930 57 T HN 0.332 nan 8.240 nan 0.000 0.443 58 L N 5.056 126.325 121.223 0.076 0.000 2.280 58 L HA 0.506 4.843 4.340 -0.005 0.000 0.287 58 L C -0.545 176.346 176.870 0.036 0.000 1.023 58 L CA -0.545 54.323 54.840 0.048 0.000 0.819 58 L CB 0.662 42.743 42.059 0.036 0.000 1.212 58 L HN 0.417 nan 8.230 nan 0.000 0.420 59 N N 6.267 124.983 118.700 0.026 0.000 2.419 59 N HA 0.437 5.173 4.740 -0.005 0.000 0.264 59 N C -0.839 174.673 175.510 0.002 0.000 1.031 59 N CA -0.026 53.038 53.050 0.024 0.000 0.951 59 N CB 1.582 40.081 38.487 0.021 0.000 1.101 59 N HN 0.513 nan 8.380 nan 0.000 0.488 60 I N 1.637 122.213 120.570 0.010 0.000 2.382 60 I HA 0.234 4.401 4.170 -0.005 0.000 0.285 60 I C 0.230 176.318 176.117 -0.047 0.000 1.007 60 I CA -0.642 60.625 61.300 -0.056 0.000 1.142 60 I CB 1.414 39.387 38.000 -0.045 0.000 1.289 60 I HN 0.148 nan 8.210 nan 0.000 0.453 61 K N 6.469 126.803 120.400 -0.109 0.000 2.235 61 K HA 0.530 4.847 4.320 -0.005 0.000 0.266 61 K C -1.205 175.313 176.600 -0.136 0.000 0.980 61 K CA -0.482 55.790 56.287 -0.024 0.000 0.849 61 K CB 1.082 33.582 32.500 -0.000 0.000 1.098 61 K HN 0.215 nan 8.250 nan 0.000 0.445 62 F N 1.919 121.869 119.950 0.001 0.000 2.385 62 F HA 0.301 4.828 4.527 -0.001 0.000 0.336 62 F C 1.208 177.008 175.800 -0.000 0.000 1.100 62 F CA -0.355 57.645 58.000 0.000 0.000 1.116 62 F CB 1.603 40.603 39.000 0.000 0.000 1.166 62 F HN 0.703 nan 8.300 nan 0.000 0.511 63 A N 2.321 125.222 122.820 0.135 0.000 2.123 63 A HA 0.444 4.761 4.320 -0.005 0.000 0.214 63 A C 1.309 178.946 177.584 0.088 0.000 1.152 63 A CA 0.688 52.772 52.037 0.079 0.000 0.728 63 A CB -1.196 17.827 19.000 0.038 0.000 0.814 63 A HN 1.312 nan 8.150 nan 0.000 0.464 64 G N 0.000 108.876 108.800 0.126 0.000 5.446 64 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 64 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 64 G CA 0.000 45.149 45.100 0.082 0.000 0.502 64 G HN 0.000 nan 8.290 nan 0.000 0.925