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_A 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 0.000 176.654 176.600 0.091 0.000 1.382 2 E CA 0.000 56.441 56.400 0.068 0.000 0.976 2 E CB 0.000 29.731 29.700 0.051 0.000 0.812 3 E N 2.374 122.619 120.200 0.074 0.000 2.283 3 E HA 0.434 4.784 4.350 -0.000 0.000 0.278 3 E C 0.192 176.855 176.600 0.106 0.000 1.027 3 E CA -0.078 56.369 56.400 0.079 0.000 0.843 3 E CB 2.247 31.977 29.700 0.051 0.000 1.062 3 E HN 0.295 nan 8.360 nan 0.000 0.401 4 V N -0.443 119.554 119.914 0.138 0.000 3.181 4 V HA 0.703 4.823 4.120 -0.000 0.000 0.307 4 V C -0.336 175.852 176.094 0.158 0.000 1.310 4 V CA -0.879 61.538 62.300 0.195 0.000 1.067 4 V CB 2.178 34.257 31.823 0.427 0.000 1.081 4 V HN 0.503 nan 8.190 nan 0.000 0.453 5 T N 2.973 117.644 114.554 0.194 0.000 2.824 5 T HA 0.706 5.056 4.350 -0.000 0.000 0.282 5 T C -0.855 173.948 174.700 0.172 0.000 0.993 5 T CA -0.178 62.000 62.100 0.130 0.000 0.967 5 T CB 1.163 70.078 68.868 0.078 0.000 0.960 5 T HN 0.612 nan 8.240 nan 0.000 0.441 6 I N 3.313 123.931 120.570 0.081 0.000 2.362 6 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 6 I C 0.290 176.455 176.117 0.081 0.000 0.994 6 I CA -0.897 60.416 61.300 0.020 0.000 1.158 6 I CB 1.473 39.389 38.000 -0.138 0.000 1.315 6 I HN 0.536 nan 8.210 nan 0.000 0.451 7 K N 5.718 126.160 120.400 0.071 0.000 2.253 7 K HA 0.661 4.981 4.320 -0.000 0.000 0.277 7 K C -0.657 175.985 176.600 0.070 0.000 1.053 7 K CA -0.377 55.945 56.287 0.059 0.000 0.892 7 K CB 1.092 33.623 32.500 0.051 0.000 1.102 7 K HN 0.744 nan 8.250 nan 0.000 0.469 8 A N 4.895 127.780 122.820 0.109 0.000 2.271 8 A HA 0.369 4.688 4.320 -0.000 0.000 0.317 8 A C -0.990 176.642 177.584 0.080 0.000 1.245 8 A CA -0.934 51.166 52.037 0.106 0.000 0.857 8 A CB 0.493 19.618 19.000 0.209 0.000 1.175 8 A HN 0.810 nan 8.150 nan 0.000 0.512 9 N N 2.827 121.549 118.700 0.036 0.000 2.444 9 N HA 0.369 5.109 4.740 -0.000 0.000 0.262 9 N C -1.067 174.434 175.510 -0.014 0.000 0.974 9 N CA -0.105 52.962 53.050 0.027 0.000 0.933 9 N CB 1.577 40.076 38.487 0.020 0.000 1.137 9 N HN 0.580 nan 8.380 nan 0.000 0.498 10 L N 3.145 124.362 121.223 -0.010 0.000 2.275 10 L HA 0.519 4.859 4.340 -0.000 0.000 0.288 10 L C -0.333 176.384 176.870 -0.254 0.000 1.046 10 L CA -0.770 53.994 54.840 -0.127 0.000 0.805 10 L CB 0.780 42.800 42.059 -0.065 0.000 1.193 10 L HN 0.279 nan 8.230 nan 0.000 0.426 11 I N 3.363 123.756 120.570 -0.296 0.000 2.436 11 I HA 0.406 4.575 4.170 -0.000 0.000 0.289 11 I C -0.390 175.595 176.117 -0.220 0.000 1.010 11 I CA 0.033 61.220 61.300 -0.188 0.000 1.098 11 I CB 1.418 39.395 38.000 -0.039 0.000 1.266 11 I HN 0.191 nan 8.210 nan 0.000 0.434 12 F N 3.008 123.061 119.950 0.172 0.000 2.440 12 F HA 0.602 5.129 4.527 -0.000 0.000 0.328 12 F C 1.508 177.371 175.800 0.104 0.000 1.070 12 F CA -0.724 57.362 58.000 0.143 0.000 1.011 12 F CB 1.216 40.212 39.000 -0.007 0.000 1.226 12 F HN 0.532 nan 8.300 nan 0.000 0.491 13 A N 1.249 124.244 122.820 0.292 0.000 1.986 13 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 13 A C 1.792 179.457 177.584 0.136 0.000 1.171 13 A CA 1.940 54.082 52.037 0.175 0.000 0.640 13 A CB -0.923 18.165 19.000 0.147 0.000 0.811 13 A HN 0.800 nan 8.150 nan 0.000 0.451 14 N N -0.631 118.156 118.700 0.146 0.000 2.573 14 N HA 0.051 4.791 4.740 -0.000 0.000 0.187 14 N C 1.261 176.827 175.510 0.093 0.000 1.107 14 N CA 1.280 54.383 53.050 0.088 0.000 0.918 14 N CB -0.377 38.136 38.487 0.043 0.000 0.966 14 N HN 0.839 nan 8.380 nan 0.000 0.448 15 G N 0.157 109.035 108.800 0.129 0.000 2.195 15 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.246 15 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.246 15 G C 0.238 175.214 174.900 0.127 0.000 0.984 15 G CA 0.432 45.597 45.100 0.108 0.000 0.633 15 G HN 0.678 nan 8.290 nan 0.000 0.525 16 S N 0.087 115.890 115.700 0.171 0.000 2.614 16 S HA 0.772 5.242 4.470 -0.000 0.000 0.265 16 S C 0.236 175.016 174.600 0.300 0.000 1.303 16 S CA 0.768 59.078 58.200 0.185 0.000 1.000 16 S CB 1.931 65.204 63.200 0.122 0.000 0.935 16 S HN 1.693 nan 8.310 nan 0.000 0.551 17 T N -1.959 112.742 114.554 0.245 0.000 2.865 17 T HA 0.709 5.059 4.350 -0.000 0.000 0.294 17 T C -1.177 173.671 174.700 0.247 0.000 1.119 17 T CA -0.855 61.383 62.100 0.230 0.000 1.007 17 T CB 1.740 70.679 68.868 0.118 0.000 1.225 17 T HN 0.900 nan 8.240 nan 0.000 0.515 18 Q N -0.246 119.683 119.800 0.214 0.000 2.426 18 Q HA 0.556 4.896 4.340 -0.000 0.000 0.278 18 Q C -1.930 174.155 176.000 0.143 0.000 1.007 18 Q CA -0.629 55.295 55.803 0.202 0.000 0.850 18 Q CB 2.416 31.346 28.738 0.319 0.000 1.427 18 Q HN 0.852 nan 8.270 nan 0.000 0.391 19 T N 1.309 115.924 114.554 0.102 0.000 2.876 19 T HA 0.888 5.238 4.350 -0.000 0.000 0.289 19 T C -1.494 173.221 174.700 0.025 0.000 1.014 19 T CA -0.327 61.813 62.100 0.066 0.000 0.986 19 T CB 1.586 70.474 68.868 0.033 0.000 1.021 19 T HN 0.665 nan 8.240 nan 0.000 0.458 20 A N 2.560 125.380 122.820 -0.001 0.000 2.486 20 A HA 0.757 5.077 4.320 -0.000 0.000 0.300 20 A C -0.991 176.417 177.584 -0.293 0.000 1.048 20 A CA -0.848 51.074 52.037 -0.192 0.000 0.696 20 A CB 1.395 20.248 19.000 -0.245 0.000 1.278 20 A HN 0.758 nan 8.150 nan 0.000 0.405 21 E N 0.550 120.473 120.200 -0.461 0.000 2.195 21 E HA 0.619 4.969 4.350 -0.000 0.000 0.271 21 E C -1.711 174.483 176.600 -0.676 0.000 0.923 21 E CA -0.261 55.928 56.400 -0.352 0.000 0.790 21 E CB 1.880 31.472 29.700 -0.179 0.000 1.155 21 E HN 0.481 nan 8.360 nan 0.000 0.402 22 F N 1.401 121.302 119.950 -0.082 0.000 2.507 22 F HA 0.404 4.931 4.527 -0.000 0.000 0.325 22 F C 0.126 175.881 175.800 -0.075 0.000 1.116 22 F CA -0.902 57.041 58.000 -0.095 0.000 0.930 22 F CB 1.606 40.528 39.000 -0.130 0.000 1.146 22 F HN 0.035 nan 8.300 nan 0.000 0.447 23 K N 2.128 122.575 120.400 0.079 0.000 2.292 23 K HA 0.842 5.161 4.320 -0.000 0.000 0.257 23 K C -0.032 176.597 176.600 0.048 0.000 0.940 23 K CA -0.754 55.562 56.287 0.048 0.000 0.811 23 K CB 2.164 34.672 32.500 0.013 0.000 1.120 23 K HN 0.898 nan 8.250 nan 0.000 0.428 24 G N 0.563 109.391 108.800 0.047 0.000 2.367 24 G HA2 0.013 3.973 3.960 -0.000 0.000 0.272 24 G HA3 0.013 3.973 3.960 -0.000 0.000 0.272 24 G C -0.713 174.220 174.900 0.055 0.000 1.271 24 G CA -0.677 44.447 45.100 0.040 0.000 0.893 24 G HN 0.541 nan 8.290 nan 0.000 0.485 25 T N -1.424 113.161 114.554 0.052 0.000 2.813 25 T HA 0.407 4.756 4.350 -0.000 0.000 0.297 25 T C 1.282 176.036 174.700 0.091 0.000 1.036 25 T CA 0.610 62.765 62.100 0.092 0.000 1.044 25 T CB 0.971 69.888 68.868 0.081 0.000 0.993 25 T HN 0.847 nan 8.240 nan 0.000 0.535 26 F N 0.715 120.666 119.950 0.001 0.000 2.091 26 F HA -0.095 4.432 4.527 0.000 0.000 0.299 26 F C 2.602 178.342 175.800 -0.099 0.000 1.103 26 F CA 2.295 60.259 58.000 -0.061 0.000 1.228 26 F CB -0.235 38.726 39.000 -0.064 0.000 0.984 26 F HN 0.925 nan 8.300 nan 0.000 0.477 27 E N 0.156 120.437 120.200 0.135 0.000 2.047 27 E HA -0.282 4.068 4.350 -0.000 0.000 0.191 27 E C 2.351 178.891 176.600 -0.100 0.000 0.987 27 E CA 1.435 57.850 56.400 0.026 0.000 0.799 27 E CB -0.260 29.487 29.700 0.078 0.000 0.752 27 E HN 0.429 nan 8.360 nan 0.000 0.449 28 K N 0.027 120.390 120.400 -0.063 0.000 2.026 28 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 28 K C 2.064 178.570 176.600 -0.157 0.000 1.048 28 K CA 1.200 57.437 56.287 -0.083 0.000 0.929 28 K CB -0.197 32.286 32.500 -0.029 0.000 0.713 28 K HN 0.161 nan 8.250 nan 0.000 0.439 29 A N 0.465 123.189 122.820 -0.161 0.000 1.877 29 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 29 A C 2.210 179.556 177.584 -0.395 0.000 1.186 29 A CA 2.178 54.109 52.037 -0.176 0.000 0.620 29 A CB -1.066 17.877 19.000 -0.096 0.000 0.822 29 A HN 0.432 nan 8.150 nan 0.000 0.443 30 T N 0.072 114.299 114.554 -0.545 0.000 2.746 30 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 30 T C 2.256 176.387 174.700 -0.948 0.000 1.039 30 T CA 1.702 63.324 62.100 -0.798 0.000 1.142 30 T CB -0.329 68.011 68.868 -0.880 0.000 0.866 30 T HN 0.484 nan 8.240 nan 0.000 0.444 31 S N 1.252 116.586 115.700 -0.609 0.000 2.383 31 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 31 S C 2.040 176.429 174.600 -0.352 0.000 1.030 31 S CA 1.157 59.117 58.200 -0.400 0.000 1.002 31 S CB -0.296 62.811 63.200 -0.156 0.000 0.829 31 S HN 0.612 nan 8.310 nan 0.000 0.467 32 E N 1.125 121.064 120.200 -0.436 0.000 2.150 32 E HA -0.043 4.306 4.350 -0.000 0.000 0.193 32 E C 2.313 178.400 176.600 -0.856 0.000 0.985 32 E CA 0.885 56.984 56.400 -0.501 0.000 0.814 32 E CB -0.216 29.221 29.700 -0.437 0.000 0.752 32 E HN 0.525 nan 8.360 nan 0.000 0.466 33 A N 0.733 122.895 122.820 -1.097 0.000 1.898 33 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 33 A C 1.759 179.123 177.584 -0.367 0.000 1.181 33 A CA 1.115 52.584 52.037 -0.946 0.000 0.620 33 A CB -0.650 17.960 19.000 -0.650 0.000 0.819 33 A HN 0.213 nan 8.150 nan 0.000 0.442 34 Y N -0.002 120.101 120.300 -0.329 0.000 2.181 34 Y HA -0.096 4.453 4.550 -0.001 0.000 0.288 34 Y C 2.963 178.815 175.900 -0.079 0.000 1.146 34 Y CA 0.252 58.240 58.100 -0.187 0.000 1.164 34 Y CB -1.344 37.148 38.460 0.053 0.000 0.982 34 Y HN 0.328 nan 8.280 nan 0.000 0.515 35 A N -0.711 122.165 122.820 0.094 0.000 1.933 35 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 35 A C 2.147 179.810 177.584 0.131 0.000 1.175 35 A CA 1.650 53.751 52.037 0.106 0.000 0.628 35 A CB -1.279 17.752 19.000 0.051 0.000 0.814 35 A HN 0.502 nan 8.150 nan 0.000 0.444 36 Y N 0.612 120.874 120.300 -0.063 0.000 2.163 36 Y HA -0.009 4.540 4.550 -0.001 0.000 0.288 36 Y C 2.647 178.567 175.900 0.034 0.000 1.136 36 Y CA 0.895 58.999 58.100 0.007 0.000 1.147 36 Y CB -0.799 37.686 38.460 0.040 0.000 0.987 36 Y HN 0.295 nan 8.280 nan 0.000 0.509 37 A N 0.067 122.778 122.820 -0.181 0.000 1.940 37 A HA -0.196 4.123 4.320 -0.000 0.000 0.219 37 A C 1.951 179.546 177.584 0.018 0.000 1.176 37 A CA 2.026 53.870 52.037 -0.323 0.000 0.631 37 A CB -0.824 17.441 19.000 -1.226 0.000 0.814 37 A HN 0.505 nan 8.150 nan 0.000 0.446 38 D N -0.482 120.021 120.400 0.172 0.000 2.144 38 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 38 D C 2.317 178.730 176.300 0.188 0.000 0.984 38 D CA 2.006 56.201 54.000 0.326 0.000 0.834 38 D CB -0.569 40.403 40.800 0.286 0.000 0.955 38 D HN 0.636 nan 8.370 nan 0.000 0.465 39 T N -1.340 113.275 114.554 0.101 0.000 2.962 39 T HA -0.057 4.293 4.350 -0.000 0.000 0.270 39 T C 2.015 176.727 174.700 0.020 0.000 1.088 39 T CA 0.529 62.669 62.100 0.067 0.000 1.127 39 T CB -0.371 68.546 68.868 0.083 0.000 0.883 39 T HN 0.125 nan 8.240 nan 0.000 0.493 40 L N -0.141 121.069 121.223 -0.021 0.000 2.591 40 L HA 0.255 4.595 4.340 -0.000 0.000 0.228 40 L C 2.595 179.478 176.870 0.021 0.000 1.133 40 L CA 0.315 55.099 54.840 -0.094 0.000 0.880 40 L CB -0.231 41.649 42.059 -0.298 0.000 1.033 40 L HN 0.203 nan 8.230 nan 0.000 0.450 41 K N 0.540 121.060 120.400 0.201 0.000 2.211 41 K HA -0.188 4.131 4.320 -0.000 0.000 0.203 41 K C 2.021 178.699 176.600 0.130 0.000 1.050 41 K CA 0.880 57.324 56.287 0.260 0.000 0.945 41 K CB 0.020 32.690 32.500 0.283 0.000 0.732 41 K HN 0.226 nan 8.250 nan 0.000 0.451 42 K N 1.366 121.811 120.400 0.075 0.000 2.026 42 K HA -0.164 4.155 4.320 -0.000 0.000 0.208 42 K C 0.696 177.308 176.600 0.021 0.000 1.048 42 K CA 1.880 58.193 56.287 0.043 0.000 0.929 42 K CB 0.145 32.662 32.500 0.027 0.000 0.713 42 K HN 0.014 nan 8.250 nan 0.000 0.439 43 D N -0.202 120.192 120.400 -0.010 0.000 2.363 43 D HA 0.050 4.690 4.640 -0.000 0.000 0.214 43 D C 0.306 176.578 176.300 -0.047 0.000 1.093 43 D CA 0.182 54.160 54.000 -0.037 0.000 0.837 43 D CB 0.477 41.232 40.800 -0.075 0.000 0.948 43 D HN 0.276 nan 8.370 nan 0.000 0.507 44 N N -0.125 118.570 118.700 -0.008 0.000 2.082 44 N HA 0.190 4.930 4.740 -0.000 0.000 0.228 44 N C 0.880 176.507 175.510 0.194 0.000 1.341 44 N CA 0.373 53.439 53.050 0.027 0.000 0.873 44 N CB 2.603 40.979 38.487 -0.185 0.000 1.137 44 N HN 0.151 nan 8.380 nan 0.000 0.505 45 G N 1.689 110.606 108.800 0.195 0.000 2.728 45 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.294 45 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.294 45 G C -0.735 174.355 174.900 0.318 0.000 1.342 45 G CA -0.690 44.537 45.100 0.213 0.000 0.866 45 G HN 0.051 nan 8.290 nan 0.000 0.534 46 E N 0.094 120.400 120.200 0.176 0.000 2.404 46 E HA 0.316 4.666 4.350 -0.000 0.000 0.261 46 E C 0.541 177.196 176.600 0.093 0.000 1.074 46 E CA 0.434 56.879 56.400 0.074 0.000 0.917 46 E CB 0.602 30.261 29.700 -0.069 0.000 0.965 46 E HN 0.648 nan 8.360 nan 0.000 0.433 47 W N 0.231 121.410 121.300 -0.201 0.000 2.719 47 W HA 0.569 5.228 4.660 -0.001 0.000 0.352 47 W C -0.568 175.759 176.519 -0.319 0.000 1.085 47 W CA -0.951 56.108 57.345 -0.477 0.000 1.187 47 W CB 0.379 29.253 29.460 -0.978 0.000 1.417 47 W HN 0.389 nan 8.180 nan 0.000 0.557 48 T N -1.112 113.442 114.554 -0.001 0.000 2.907 48 T HA 0.857 5.207 4.350 -0.000 0.000 0.290 48 T C -0.819 173.955 174.700 0.124 0.000 1.066 48 T CA -0.692 61.383 62.100 -0.043 0.000 1.012 48 T CB 1.910 70.736 68.868 -0.070 0.000 1.184 48 T HN 1.025 nan 8.240 nan 0.000 0.522 49 A N 0.372 123.252 122.820 0.099 0.000 2.587 49 A HA 0.811 5.131 4.320 -0.000 0.000 0.293 49 A C -1.695 175.924 177.584 0.059 0.000 1.087 49 A CA -0.699 51.405 52.037 0.112 0.000 0.692 49 A CB 1.917 21.060 19.000 0.238 0.000 1.291 49 A HN 0.959 nan 8.150 nan 0.000 0.407 50 D N -0.832 119.597 120.400 0.049 0.000 2.581 50 D HA 0.614 5.253 4.640 -0.000 0.000 0.232 50 D C -0.998 175.334 176.300 0.054 0.000 1.143 50 D CA 0.028 54.054 54.000 0.043 0.000 0.881 50 D CB 2.261 43.078 40.800 0.028 0.000 1.500 50 D HN 1.017 nan 8.370 nan 0.000 0.458 51 V N -0.583 119.366 119.914 0.059 0.000 2.680 51 V HA 1.039 5.159 4.120 -0.000 0.000 0.309 51 V C -0.303 175.833 176.094 0.070 0.000 1.052 51 V CA -0.663 61.679 62.300 0.069 0.000 0.908 51 V CB 0.770 32.646 31.823 0.088 0.000 1.001 51 V HN 0.763 nan 8.190 nan 0.000 0.431 52 A N 2.084 124.951 122.820 0.078 0.000 2.437 52 A HA 0.823 5.143 4.320 -0.000 0.000 0.288 52 A C 0.123 177.779 177.584 0.120 0.000 1.201 52 A CA 0.065 52.152 52.037 0.082 0.000 0.795 52 A CB 1.084 20.122 19.000 0.064 0.000 1.359 52 A HN 1.629 nan 8.150 nan 0.000 0.435 53 D N -0.182 120.287 120.400 0.115 0.000 2.689 53 D HA -0.176 4.463 4.640 -0.000 0.000 0.237 53 D C 0.065 176.512 176.300 0.244 0.000 1.148 53 D CA 1.672 55.761 54.000 0.147 0.000 0.656 53 D CB -1.558 39.331 40.800 0.149 0.000 1.050 53 D HN 0.740 nan 8.370 nan 0.000 0.426 54 K N -2.038 118.482 120.400 0.200 0.000 3.088 54 K HA -0.186 4.134 4.320 -0.000 0.000 0.273 54 K C 1.086 177.886 176.600 0.333 0.000 1.111 54 K CA 0.903 57.336 56.287 0.244 0.000 0.803 54 K CB -1.728 30.914 32.500 0.237 0.000 1.226 54 K HN 0.934 nan 8.250 nan 0.000 0.485 55 G N -1.121 107.825 108.800 0.243 0.000 2.176 55 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.232 55 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.232 55 G C 0.268 175.162 174.900 -0.010 0.000 0.986 55 G CA 0.335 45.533 45.100 0.163 0.000 0.643 55 G HN 0.311 nan 8.290 nan 0.000 0.522 56 Y N 1.427 121.833 120.300 0.178 0.000 2.466 56 Y HA 0.412 4.961 4.550 -0.001 0.000 0.272 56 Y C 1.397 177.323 175.900 0.044 0.000 1.169 56 Y CA 1.025 59.190 58.100 0.109 0.000 1.285 56 Y CB 0.746 39.278 38.460 0.118 0.000 1.078 56 Y HN 0.167 nan 8.280 nan 0.000 0.523 57 T N 1.680 116.310 114.554 0.127 0.000 2.841 57 T HA 0.517 4.867 4.350 -0.000 0.000 0.285 57 T C -0.791 173.936 174.700 0.045 0.000 0.991 57 T CA -0.500 61.648 62.100 0.079 0.000 0.966 57 T CB 1.070 69.989 68.868 0.084 0.000 0.962 57 T HN -0.112 nan 8.240 nan 0.000 0.438 58 L N 4.141 125.378 121.223 0.022 0.000 2.298 58 L HA 0.485 4.825 4.340 -0.000 0.000 0.284 58 L C -0.155 176.718 176.870 0.005 0.000 1.013 58 L CA -0.896 53.953 54.840 0.015 0.000 0.824 58 L CB 1.063 43.117 42.059 -0.009 0.000 1.221 58 L HN 0.504 nan 8.230 nan 0.000 0.418 59 N N 5.664 124.368 118.700 0.007 0.000 2.527 59 N HA 0.433 5.173 4.740 -0.000 0.000 0.236 59 N C -0.639 174.845 175.510 -0.043 0.000 0.999 59 N CA -0.161 52.882 53.050 -0.012 0.000 0.935 59 N CB 1.619 40.109 38.487 0.005 0.000 1.132 59 N HN 0.447 nan 8.380 nan 0.000 0.511 60 I N 1.286 121.788 120.570 -0.114 0.000 2.336 60 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 60 I C 0.488 176.436 176.117 -0.282 0.000 0.991 60 I CA -0.495 60.669 61.300 -0.227 0.000 1.227 60 I CB 1.323 39.051 38.000 -0.453 0.000 1.366 60 I HN 0.080 nan 8.210 nan 0.000 0.466 61 K N 6.601 126.851 120.400 -0.249 0.000 2.345 61 K HA 0.528 4.848 4.320 -0.000 0.000 0.255 61 K C -1.584 174.881 176.600 -0.225 0.000 0.934 61 K CA -0.563 55.621 56.287 -0.172 0.000 0.801 61 K CB 1.360 33.829 32.500 -0.052 0.000 1.137 61 K HN 0.285 nan 8.250 nan 0.000 0.424 62 F N 2.450 122.381 119.950 -0.033 0.000 2.420 62 F HA 0.398 4.925 4.527 0.000 0.000 0.342 62 F C 0.998 176.839 175.800 0.070 0.000 1.113 62 F CA -0.386 57.650 58.000 0.060 0.000 1.059 62 F CB 1.564 40.613 39.000 0.081 0.000 1.128 62 F HN 0.664 nan 8.300 nan 0.000 0.475 63 A N 2.686 125.641 122.820 0.224 0.000 2.311 63 A HA 0.557 4.876 4.320 -0.000 0.000 0.269 63 A C 1.089 178.770 177.584 0.161 0.000 1.514 63 A CA 0.158 52.281 52.037 0.142 0.000 0.827 63 A CB -0.800 18.252 19.000 0.086 0.000 1.358 63 A HN 0.860 nan 8.150 nan 0.000 0.549 64 G N 0.000 108.865 108.800 0.108 0.000 5.446 64 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 64 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 64 G CA 0.000 45.156 45.100 0.094 0.000 0.502 64 G HN 0.000 nan 8.290 nan 0.000 0.925