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 2ibo_1_C DATA FIRST_RESID 2 DATA SEQUENCE KASIALQVLP LVQGIDRIAV IDQVIAYLQT QEVTXVVTPF ETVLEGEFDE DATA SEQUENCE LXRILKEALE VAGQEADNVF ANVKINVGEI LSIDEKLEK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.624 176.600 0.041 0.000 0.988 2 K CA 0.000 56.311 56.287 0.039 0.000 0.838 2 K CB 0.000 32.511 32.500 0.018 0.000 1.064 3 A N 1.097 123.965 122.820 0.080 0.000 2.609 3 A HA 0.861 5.181 4.320 -0.000 0.000 0.291 3 A C -1.503 176.138 177.584 0.095 0.000 1.096 3 A CA -0.642 51.454 52.037 0.099 0.000 0.684 3 A CB 2.179 21.320 19.000 0.236 0.000 1.282 3 A HN 0.390 nan 8.150 nan 0.000 0.412 4 S N 0.005 115.757 115.700 0.088 0.000 2.541 4 S HA 0.768 5.238 4.470 -0.000 0.000 0.280 4 S C -1.425 173.222 174.600 0.079 0.000 1.112 4 S CA -0.504 57.738 58.200 0.069 0.000 0.925 4 S CB 0.769 63.995 63.200 0.044 0.000 1.067 4 S HN 0.634 nan 8.310 nan 0.000 0.479 5 I N 2.548 123.157 120.570 0.065 0.000 2.647 5 I HA 0.664 4.834 4.170 -0.000 0.000 0.295 5 I C -0.248 175.897 176.117 0.047 0.000 1.078 5 I CA -0.834 60.503 61.300 0.061 0.000 1.048 5 I CB 1.543 39.577 38.000 0.056 0.000 1.239 5 I HN 0.792 nan 8.210 nan 0.000 0.421 6 A N 6.050 128.897 122.820 0.045 0.000 2.340 6 A HA 0.672 4.992 4.320 -0.000 0.000 0.297 6 A C -1.234 176.378 177.584 0.047 0.000 1.195 6 A CA -0.454 51.611 52.037 0.046 0.000 0.769 6 A CB 1.043 20.070 19.000 0.046 0.000 1.163 6 A HN 0.554 nan 8.150 nan 0.000 0.472 7 L N 1.900 123.151 121.223 0.048 0.000 2.296 7 L HA 0.623 4.963 4.340 -0.000 0.000 0.286 7 L C -0.163 176.744 176.870 0.060 0.000 1.023 7 L CA 0.077 54.944 54.840 0.045 0.000 0.812 7 L CB 1.529 43.611 42.059 0.039 0.000 1.223 7 L HN 0.731 nan 8.230 nan 0.000 0.421 8 Q N 4.290 124.129 119.800 0.064 0.000 2.309 8 Q HA 0.567 4.907 4.340 -0.000 0.000 0.270 8 Q C -1.872 174.180 176.000 0.088 0.000 1.023 8 Q CA -0.705 55.156 55.803 0.097 0.000 0.758 8 Q CB 1.916 30.740 28.738 0.143 0.000 1.247 8 Q HN 0.640 nan 8.270 nan 0.000 0.455 9 V N 5.522 125.486 119.914 0.084 0.000 2.472 9 V HA 0.467 4.587 4.120 -0.000 0.000 0.290 9 V C -0.228 175.936 176.094 0.116 0.000 1.037 9 V CA -0.544 61.803 62.300 0.078 0.000 0.908 9 V CB 1.555 33.409 31.823 0.051 0.000 0.985 9 V HN 0.744 nan 8.190 nan 0.000 0.454 10 L N 6.431 127.746 121.223 0.153 0.000 2.492 10 L HA 0.404 4.744 4.340 -0.000 0.000 0.258 10 L C -2.781 174.174 176.870 0.142 0.000 1.028 10 L CA -1.364 53.575 54.840 0.164 0.000 0.900 10 L CB 2.170 44.372 42.059 0.238 0.000 1.191 10 L HN 0.450 nan 8.230 nan 0.000 0.459 11 P HA 0.271 nan 4.420 nan 0.000 0.280 11 P C -0.208 177.127 177.300 0.058 0.000 1.244 11 P CA -0.074 63.067 63.100 0.068 0.000 0.784 11 P CB 0.892 32.618 31.700 0.044 0.000 0.913 12 L N 2.680 123.936 121.223 0.054 0.000 3.186 12 L HA 0.233 4.573 4.340 -0.000 0.000 0.292 12 L C 0.678 177.563 176.870 0.025 0.000 1.303 12 L CA -0.244 54.618 54.840 0.036 0.000 0.940 12 L CB 0.198 42.279 42.059 0.035 0.000 1.358 12 L HN 0.155 nan 8.230 nan 0.000 0.581 13 V N -1.858 118.069 119.914 0.023 0.000 2.854 13 V HA 0.157 4.277 4.120 -0.000 0.000 0.236 13 V C 1.241 177.343 176.094 0.012 0.000 1.157 13 V CA 0.520 62.830 62.300 0.016 0.000 1.187 13 V CB 0.368 32.201 31.823 0.016 0.000 0.949 13 V HN 0.326 nan 8.190 nan 0.000 0.488 14 Q N 0.081 119.888 119.800 0.012 0.000 3.076 14 Q HA 0.566 4.906 4.340 -0.000 0.000 0.212 14 Q C 1.291 177.296 176.000 0.008 0.000 1.168 14 Q CA 1.074 56.882 55.803 0.009 0.000 0.333 14 Q CB 0.205 28.948 28.738 0.008 0.000 5.777 14 Q HN 0.299 nan 8.270 nan 0.000 0.315 15 G N -0.615 108.190 108.800 0.007 0.000 2.553 15 G HA2 0.236 4.196 3.960 -0.000 0.000 0.190 15 G HA3 0.236 4.196 3.960 -0.000 0.000 0.190 15 G C 0.096 174.999 174.900 0.005 0.000 1.217 15 G CA 0.753 45.856 45.100 0.005 0.000 0.654 15 G HN 0.528 nan 8.290 nan 0.000 0.727 16 I N -0.339 120.234 120.570 0.005 0.000 3.208 16 I HA 0.252 4.422 4.170 -0.000 0.000 0.320 16 I C 0.227 176.346 176.117 0.004 0.000 1.391 16 I CA 0.284 61.586 61.300 0.004 0.000 0.846 16 I CB -0.284 37.717 38.000 0.001 0.000 2.154 16 I HN 0.114 nan 8.210 nan 0.000 0.745 17 D N 2.430 122.833 120.400 0.005 0.000 6.363 17 D HA -0.330 4.310 4.640 -0.000 0.000 0.195 17 D C 2.042 178.348 176.300 0.010 0.000 1.789 17 D CA 2.999 57.003 54.000 0.007 0.000 0.833 17 D CB 0.029 40.834 40.800 0.008 0.000 0.798 17 D HN 0.716 nan 8.370 nan 0.000 0.763 18 R N 0.487 120.993 120.500 0.010 0.000 2.055 18 R HA -0.047 4.293 4.340 -0.000 0.000 0.228 18 R C 2.519 178.827 176.300 0.013 0.000 1.143 18 R CA 1.456 57.565 56.100 0.015 0.000 0.945 18 R CB -0.460 29.849 30.300 0.016 0.000 0.841 18 R HN 0.449 nan 8.270 nan 0.000 0.429 19 I N -0.661 119.913 120.570 0.007 0.000 3.164 19 I HA -0.031 4.139 4.170 -0.000 0.000 0.278 19 I C 1.458 177.579 176.117 0.007 0.000 1.320 19 I CA 1.284 62.586 61.300 0.004 0.000 1.422 19 I CB -0.224 37.774 38.000 -0.003 0.000 1.066 19 I HN 0.272 nan 8.210 nan 0.000 0.503 20 A N 1.575 124.400 122.820 0.009 0.000 1.862 20 A HA -0.044 4.276 4.320 -0.000 0.000 0.211 20 A C 2.364 179.956 177.584 0.014 0.000 1.220 20 A CA 1.239 53.282 52.037 0.010 0.000 0.616 20 A CB -1.074 17.931 19.000 0.009 0.000 0.878 20 A HN 0.362 nan 8.150 nan 0.000 0.453 21 V N 0.351 120.274 119.914 0.015 0.000 2.469 21 V HA -0.224 3.896 4.120 -0.000 0.000 0.251 21 V C 2.114 178.223 176.094 0.024 0.000 1.064 21 V CA 2.314 64.624 62.300 0.018 0.000 1.066 21 V CB -0.558 31.275 31.823 0.017 0.000 0.667 21 V HN 0.505 nan 8.190 nan 0.000 0.461 22 I N 0.151 120.736 120.570 0.024 0.000 2.202 22 I HA -0.151 4.019 4.170 -0.000 0.000 0.242 22 I C 2.428 178.562 176.117 0.029 0.000 1.091 22 I CA 1.897 63.214 61.300 0.028 0.000 1.368 22 I CB -0.635 37.379 38.000 0.023 0.000 1.058 22 I HN 0.284 nan 8.210 nan 0.000 0.410 23 D N 0.523 120.936 120.400 0.021 0.000 2.133 23 D HA -0.198 4.442 4.640 -0.000 0.000 0.195 23 D C 2.280 178.599 176.300 0.032 0.000 0.997 23 D CA 1.158 55.170 54.000 0.021 0.000 0.840 23 D CB -0.216 40.592 40.800 0.014 0.000 0.947 23 D HN 0.329 nan 8.370 nan 0.000 0.452 24 Q N 0.282 120.103 119.800 0.035 0.000 1.993 24 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 24 Q C 2.602 178.651 176.000 0.081 0.000 0.984 24 Q CA 0.690 56.522 55.803 0.048 0.000 0.837 24 Q CB -0.821 27.937 28.738 0.033 0.000 0.902 24 Q HN 0.231 nan 8.270 nan 0.000 0.423 25 V N 1.733 121.691 119.914 0.074 0.000 2.453 25 V HA -0.254 3.866 4.120 -0.000 0.000 0.252 25 V C 2.384 178.554 176.094 0.127 0.000 1.068 25 V CA 1.276 63.643 62.300 0.111 0.000 1.070 25 V CB -0.563 31.304 31.823 0.073 0.000 0.664 25 V HN 0.286 nan 8.190 nan 0.000 0.461 26 I N 0.317 120.930 120.570 0.073 0.000 2.202 26 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 26 I C 2.736 178.872 176.117 0.032 0.000 1.091 26 I CA 1.868 63.194 61.300 0.044 0.000 1.368 26 I CB -1.485 36.529 38.000 0.025 0.000 1.058 26 I HN 0.329 nan 8.210 nan 0.000 0.410 27 A N 0.513 123.360 122.820 0.045 0.000 1.883 27 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 27 A C 2.373 179.976 177.584 0.031 0.000 1.186 27 A CA 1.906 53.962 52.037 0.032 0.000 0.624 27 A CB -1.308 17.719 19.000 0.044 0.000 0.822 27 A HN 0.503 nan 8.150 nan 0.000 0.444 28 Y N 0.169 120.466 120.300 -0.005 0.000 2.097 28 Y HA -0.218 4.332 4.550 -0.000 0.000 0.282 28 Y C 1.921 177.817 175.900 -0.007 0.000 1.152 28 Y CA 1.858 59.954 58.100 -0.007 0.000 1.136 28 Y CB -0.570 37.885 38.460 -0.008 0.000 0.975 28 Y HN 0.179 nan 8.280 nan 0.000 0.498 29 L N 0.969 122.033 121.223 -0.264 0.000 2.043 29 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 29 L C 2.490 179.201 176.870 -0.264 0.000 1.075 29 L CA 1.972 56.626 54.840 -0.310 0.000 0.752 29 L CB -1.378 40.644 42.059 -0.062 0.000 0.891 29 L HN 0.401 nan 8.230 nan 0.000 0.432 30 Q N -1.790 117.914 119.800 -0.160 0.000 2.226 30 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 30 Q C 2.048 177.963 176.000 -0.142 0.000 0.975 30 Q CA 1.769 57.503 55.803 -0.114 0.000 0.866 30 Q CB -0.226 28.473 28.738 -0.064 0.000 0.915 30 Q HN 0.464 nan 8.270 nan 0.000 0.440 31 T N 0.710 115.143 114.554 -0.201 0.000 2.833 31 T HA -0.094 4.256 4.350 -0.000 0.000 0.269 31 T C 0.680 175.259 174.700 -0.201 0.000 1.054 31 T CA 0.703 62.692 62.100 -0.184 0.000 1.135 31 T CB 0.040 68.794 68.868 -0.189 0.000 0.869 31 T HN 0.185 nan 8.240 nan 0.000 0.466 32 Q N 1.483 121.105 119.800 -0.296 0.000 2.417 32 Q HA 0.179 4.519 4.340 -0.000 0.000 0.241 32 Q C 0.101 176.028 176.000 -0.121 0.000 1.008 32 Q CA 0.234 55.912 55.803 -0.209 0.000 0.901 32 Q CB 0.328 28.917 28.738 -0.248 0.000 1.259 32 Q HN 0.473 nan 8.270 nan 0.000 0.489 33 E N 0.509 120.661 120.200 -0.079 0.000 2.325 33 E HA 0.251 4.601 4.350 -0.000 0.000 0.295 33 E C -0.672 175.902 176.600 -0.044 0.000 1.461 33 E CA -0.159 56.209 56.400 -0.053 0.000 1.698 33 E CB 0.559 30.237 29.700 -0.036 0.000 1.496 33 E HN 0.102 nan 8.360 nan 0.000 0.474 34 V N 0.584 120.466 119.914 -0.053 0.000 2.735 34 V HA 0.293 4.413 4.120 -0.000 0.000 0.310 34 V C 0.216 176.292 176.094 -0.031 0.000 1.061 34 V CA -0.454 61.823 62.300 -0.037 0.000 0.913 34 V CB 2.234 34.032 31.823 -0.041 0.000 1.005 34 V HN 0.288 nan 8.190 nan 0.000 0.428 38 V N 4.031 123.952 119.914 0.011 0.000 2.385 38 V HA 0.580 4.700 4.120 -0.000 0.000 0.269 38 V C 0.839 176.943 176.094 0.017 0.000 1.043 38 V CA 0.338 62.647 62.300 0.014 0.000 0.906 38 V CB 1.378 33.204 31.823 0.005 0.000 0.995 38 V HN 1.093 nan 8.190 nan 0.000 0.467 39 T N 2.905 117.478 114.554 0.031 0.000 2.948 39 T HA 0.493 4.843 4.350 -0.000 0.000 0.285 39 T C -1.590 173.128 174.700 0.029 0.000 1.019 39 T CA -2.028 60.096 62.100 0.040 0.000 1.013 39 T CB 1.755 70.663 68.868 0.067 0.000 1.117 39 T HN 0.378 nan 8.240 nan 0.000 0.533 40 P HA -0.006 nan 4.420 nan 0.000 0.217 40 P C 0.491 177.655 177.300 -0.227 0.000 1.148 40 P CA 1.224 64.260 63.100 -0.106 0.000 0.834 40 P CB -0.065 31.574 31.700 -0.101 0.000 0.783 41 F N -1.287 118.676 119.950 0.021 0.000 2.752 41 F HA 0.217 4.744 4.527 0.000 0.000 0.310 41 F C 1.009 176.828 175.800 0.031 0.000 1.097 41 F CA -0.178 57.838 58.000 0.027 0.000 1.238 41 F CB 0.618 39.635 39.000 0.027 0.000 1.061 41 F HN -0.104 nan 8.300 nan 0.000 0.591 42 E N -1.243 119.072 120.200 0.192 0.000 2.407 42 E HA 0.378 4.728 4.350 -0.000 0.000 0.279 42 E C -1.287 175.362 176.600 0.080 0.000 1.012 42 E CA -0.889 55.587 56.400 0.126 0.000 0.800 42 E CB 1.669 31.442 29.700 0.123 0.000 1.276 42 E HN -0.247 nan 8.360 nan 0.000 0.452 43 T N 1.401 115.992 114.554 0.062 0.000 2.749 43 T HA 0.339 4.689 4.350 -0.000 0.000 0.287 43 T C -0.428 174.297 174.700 0.041 0.000 0.970 43 T CA -0.504 61.622 62.100 0.044 0.000 0.980 43 T CB 1.010 69.899 68.868 0.036 0.000 0.924 43 T HN 0.306 nan 8.240 nan 0.000 0.456 44 V N 6.006 125.941 119.914 0.035 0.000 2.383 44 V HA 0.421 4.541 4.120 -0.000 0.000 0.275 44 V C 0.030 176.139 176.094 0.024 0.000 1.036 44 V CA -0.613 61.707 62.300 0.033 0.000 0.889 44 V CB 0.762 32.605 31.823 0.033 0.000 0.985 44 V HN 0.703 nan 8.190 nan 0.000 0.459 45 L N 4.431 125.669 121.223 0.025 0.000 2.334 45 L HA 0.713 5.053 4.340 -0.000 0.000 0.273 45 L C -0.140 176.745 176.870 0.025 0.000 1.013 45 L CA -0.466 54.385 54.840 0.018 0.000 0.816 45 L CB 2.069 44.137 42.059 0.016 0.000 1.278 45 L HN 0.604 nan 8.230 nan 0.000 0.431 46 E N 0.633 120.844 120.200 0.019 0.000 2.275 46 E HA 0.687 5.037 4.350 -0.000 0.000 0.270 46 E C -0.807 175.807 176.600 0.023 0.000 0.882 46 E CA -0.359 56.056 56.400 0.025 0.000 0.758 46 E CB 2.570 32.282 29.700 0.020 0.000 1.195 46 E HN 0.779 nan 8.360 nan 0.000 0.419 47 G N 2.694 111.516 108.800 0.037 0.000 2.344 47 G HA2 0.002 3.962 3.960 -0.000 0.000 0.282 47 G HA3 0.002 3.962 3.960 -0.000 0.000 0.282 47 G C -1.256 173.679 174.900 0.059 0.000 1.281 47 G CA -0.869 44.252 45.100 0.035 0.000 0.877 47 G HN 0.402 nan 8.290 nan 0.000 0.494 48 E N 0.081 120.312 120.200 0.053 0.000 2.384 48 E HA 0.219 4.569 4.350 -0.000 0.000 0.266 48 E C 0.864 177.536 176.600 0.120 0.000 1.012 48 E CA -0.547 55.902 56.400 0.081 0.000 0.901 48 E CB 1.016 30.748 29.700 0.053 0.000 0.967 48 E HN 0.376 nan 8.360 nan 0.000 0.435 49 F N 3.726 123.678 119.950 0.003 0.000 2.063 49 F HA -0.287 4.240 4.527 -0.000 0.000 0.298 49 F C 1.478 177.282 175.800 0.006 0.000 1.109 49 F CA 2.029 60.032 58.000 0.004 0.000 1.212 49 F CB 0.006 39.008 39.000 0.003 0.000 0.973 49 F HN 0.427 nan 8.300 nan 0.000 0.480 50 D N 0.169 120.527 120.400 -0.070 0.000 2.116 50 D HA -0.251 4.389 4.640 -0.000 0.000 0.193 50 D C 2.262 178.466 176.300 -0.159 0.000 0.998 50 D CA 1.900 55.803 54.000 -0.162 0.000 0.836 50 D CB -0.596 40.184 40.800 -0.033 0.000 0.951 50 D HN 0.700 nan 8.370 nan 0.000 0.449 51 E N 0.461 120.613 120.200 -0.079 0.000 2.106 51 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 51 E C 1.142 177.700 176.600 -0.071 0.000 0.984 51 E CA 0.388 56.755 56.400 -0.056 0.000 0.806 51 E CB -0.285 29.401 29.700 -0.022 0.000 0.750 51 E HN 0.217 nan 8.360 nan 0.000 0.458 55 I N 2.247 122.837 120.570 0.032 0.000 2.226 55 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 55 I C 2.345 178.541 176.117 0.132 0.000 1.100 55 I CA 1.082 62.466 61.300 0.140 0.000 1.374 55 I CB -0.186 37.862 38.000 0.081 0.000 1.057 55 I HN 0.233 nan 8.210 nan 0.000 0.413 56 L N 1.419 122.664 121.223 0.036 0.000 2.012 56 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 56 L C 2.485 179.346 176.870 -0.015 0.000 1.073 56 L CA 2.000 56.848 54.840 0.013 0.000 0.748 56 L CB -0.784 41.261 42.059 -0.022 0.000 0.891 56 L HN 0.106 nan 8.230 nan 0.000 0.431 57 K N -1.015 119.361 120.400 -0.039 0.000 2.032 57 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 57 K C 2.147 178.689 176.600 -0.097 0.000 1.048 57 K CA 1.563 57.813 56.287 -0.063 0.000 0.927 57 K CB -0.154 32.308 32.500 -0.063 0.000 0.712 57 K HN 0.326 nan 8.250 nan 0.000 0.441 58 E N 0.345 120.478 120.200 -0.112 0.000 2.072 58 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 58 E C 1.889 178.217 176.600 -0.454 0.000 0.985 58 E CA 1.160 57.383 56.400 -0.294 0.000 0.801 58 E CB -0.227 29.278 29.700 -0.325 0.000 0.750 58 E HN 0.416 nan 8.360 nan 0.000 0.452 59 A N 1.163 123.833 122.820 -0.250 0.000 1.892 59 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 59 A C 2.439 179.956 177.584 -0.111 0.000 1.188 59 A CA 1.462 53.434 52.037 -0.107 0.000 0.631 59 A CB -0.832 18.245 19.000 0.129 0.000 0.822 59 A HN 0.260 nan 8.150 nan 0.000 0.447 60 L N -0.922 120.247 121.223 -0.089 0.000 2.093 60 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 60 L C 2.590 179.404 176.870 -0.094 0.000 1.085 60 L CA 1.538 56.331 54.840 -0.078 0.000 0.755 60 L CB -0.541 41.475 42.059 -0.072 0.000 0.904 60 L HN 0.498 nan 8.230 nan 0.000 0.435 61 E N -0.569 119.555 120.200 -0.128 0.000 2.150 61 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 61 E C 2.257 178.780 176.600 -0.129 0.000 0.985 61 E CA 1.025 57.352 56.400 -0.121 0.000 0.814 61 E CB -0.002 29.617 29.700 -0.134 0.000 0.752 61 E HN 0.275 nan 8.360 nan 0.000 0.466 62 V N 1.489 121.292 119.914 -0.185 0.000 2.270 62 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 62 V C 2.376 178.424 176.094 -0.076 0.000 1.043 62 V CA 1.920 64.129 62.300 -0.153 0.000 1.014 62 V CB -0.724 30.980 31.823 -0.198 0.000 0.645 62 V HN 0.319 nan 8.190 nan 0.000 0.447 63 A N 0.517 123.301 122.820 -0.060 0.000 1.940 63 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 63 A C 2.354 179.924 177.584 -0.023 0.000 1.176 63 A CA 1.960 53.982 52.037 -0.025 0.000 0.631 63 A CB -1.195 17.797 19.000 -0.014 0.000 0.814 63 A HN 0.566 nan 8.150 nan 0.000 0.446 64 G N -1.568 107.211 108.800 -0.036 0.000 2.509 64 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.218 64 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.218 64 G C 1.186 176.072 174.900 -0.024 0.000 1.124 64 G CA 0.814 45.898 45.100 -0.027 0.000 0.776 64 G HN 0.589 nan 8.290 nan 0.000 0.547 65 Q N -0.258 119.523 119.800 -0.032 0.000 2.465 65 Q HA 0.345 4.685 4.340 -0.000 0.000 0.361 65 Q C 0.562 176.552 176.000 -0.018 0.000 0.957 65 Q CA -0.065 55.722 55.803 -0.026 0.000 1.065 65 Q CB 0.245 28.962 28.738 -0.036 0.000 1.274 65 Q HN 0.390 nan 8.270 nan 0.000 0.421 66 E N -1.167 119.027 120.200 -0.011 0.000 2.566 66 E HA 0.309 4.659 4.350 -0.000 0.000 0.193 66 E C -1.291 175.310 176.600 0.002 0.000 0.945 66 E CA 0.410 56.808 56.400 -0.004 0.000 1.449 66 E CB 1.319 31.018 29.700 -0.002 0.000 1.654 66 E HN 0.316 nan 8.360 nan 0.000 0.844 67 A N -0.137 122.684 122.820 0.003 0.000 2.604 67 A HA 0.506 4.826 4.320 -0.000 0.000 0.295 67 A C -0.771 176.818 177.584 0.008 0.000 1.067 67 A CA -0.445 51.597 52.037 0.009 0.000 0.683 67 A CB 1.289 20.298 19.000 0.016 0.000 1.281 67 A HN 0.005 nan 8.150 nan 0.000 0.407 68 D N 0.340 120.746 120.400 0.011 0.000 2.305 68 D HA 0.066 4.706 4.640 -0.000 0.000 0.206 68 D C -0.082 176.229 176.300 0.018 0.000 0.974 68 D CA 1.039 55.045 54.000 0.011 0.000 0.871 68 D CB 0.305 41.111 40.800 0.010 0.000 0.947 68 D HN 0.395 nan 8.370 nan 0.000 0.516 69 N N 0.384 119.100 118.700 0.027 0.000 2.524 69 N HA 0.252 4.992 4.740 -0.000 0.000 0.261 69 N C -1.536 174.010 175.510 0.060 0.000 0.998 69 N CA -0.175 52.901 53.050 0.043 0.000 0.915 69 N CB 2.250 40.764 38.487 0.046 0.000 1.187 69 N HN -0.213 nan 8.380 nan 0.000 0.507 70 V N 3.580 123.530 119.914 0.061 0.000 2.487 70 V HA 0.496 4.616 4.120 -0.000 0.000 0.298 70 V C -0.603 175.551 176.094 0.100 0.000 1.028 70 V CA -0.820 61.521 62.300 0.069 0.000 0.860 70 V CB 1.524 33.359 31.823 0.021 0.000 0.991 70 V HN 0.444 nan 8.190 nan 0.000 0.427 71 F N 3.903 123.860 119.950 0.011 0.000 2.495 71 F HA 0.875 5.402 4.527 -0.000 0.000 0.327 71 F C -0.001 175.810 175.800 0.019 0.000 1.103 71 F CA -0.456 57.552 58.000 0.014 0.000 0.949 71 F CB 1.679 40.688 39.000 0.015 0.000 1.142 71 F HN 0.614 nan 8.300 nan 0.000 0.457 72 A N 4.676 127.011 122.820 -0.809 0.000 2.486 72 A HA 0.576 4.896 4.320 -0.000 0.000 0.300 72 A C -1.664 175.642 177.584 -0.464 0.000 1.048 72 A CA -0.927 50.882 52.037 -0.380 0.000 0.696 72 A CB 1.252 20.129 19.000 -0.204 0.000 1.278 72 A HN 0.871 nan 8.150 nan 0.000 0.405 73 N N 0.054 118.705 118.700 -0.080 0.000 2.400 73 N HA 0.613 5.353 4.740 -0.000 0.000 0.288 73 N C -1.209 174.298 175.510 -0.006 0.000 1.024 73 N CA -0.443 52.614 53.050 0.012 0.000 0.894 73 N CB 2.063 40.635 38.487 0.143 0.000 1.173 73 N HN 0.382 nan 8.380 nan 0.000 0.487 74 V N 1.896 121.802 119.914 -0.013 0.000 2.709 74 V HA 0.408 4.528 4.120 -0.000 0.000 0.308 74 V C -0.535 175.571 176.094 0.021 0.000 1.062 74 V CA -0.808 61.494 62.300 0.003 0.000 0.901 74 V CB 2.100 33.915 31.823 -0.013 0.000 1.003 74 V HN 0.582 nan 8.190 nan 0.000 0.425 75 K N 4.144 124.563 120.400 0.032 0.000 2.292 75 K HA 0.760 5.080 4.320 -0.000 0.000 0.257 75 K C -1.375 175.253 176.600 0.047 0.000 0.940 75 K CA -0.478 55.830 56.287 0.035 0.000 0.811 75 K CB 2.261 34.780 32.500 0.032 0.000 1.120 75 K HN 0.533 nan 8.250 nan 0.000 0.428 76 I N 2.108 122.709 120.570 0.052 0.000 2.509 76 I HA 0.347 4.517 4.170 -0.000 0.000 0.293 76 I C -0.460 175.683 176.117 0.043 0.000 1.020 76 I CA -0.826 60.520 61.300 0.076 0.000 1.088 76 I CB 1.865 39.938 38.000 0.121 0.000 1.267 76 I HN 0.580 nan 8.210 nan 0.000 0.430 77 N N 4.517 123.242 118.700 0.041 0.000 2.416 77 N HA 0.666 5.406 4.740 -0.000 0.000 0.276 77 N C -1.734 173.767 175.510 -0.014 0.000 1.261 77 N CA -0.380 52.674 53.050 0.007 0.000 0.790 77 N CB 3.156 41.650 38.487 0.013 0.000 1.554 77 N HN 0.378 nan 8.380 nan 0.000 0.481 78 V N -0.776 119.113 119.914 -0.041 0.000 2.555 78 V HA 0.799 4.919 4.120 -0.000 0.000 0.283 78 V C 0.316 176.386 176.094 -0.041 0.000 1.020 78 V CA 0.109 62.374 62.300 -0.058 0.000 0.883 78 V CB 0.367 32.115 31.823 -0.125 0.000 1.030 78 V HN 1.045 nan 8.190 nan 0.000 0.448 79 G N 2.856 111.643 108.800 -0.022 0.000 2.829 79 G HA2 0.031 3.991 3.960 -0.000 0.000 0.628 79 G HA3 0.031 3.991 3.960 -0.000 0.000 0.628 79 G C 0.421 175.313 174.900 -0.012 0.000 1.412 79 G CA 0.872 45.962 45.100 -0.017 0.000 0.864 79 G HN 2.122 nan 8.290 nan 0.000 0.544 80 E N -1.502 118.693 120.200 -0.009 0.000 3.405 80 E HA -0.332 4.018 4.350 -0.000 0.000 0.273 80 E C 1.498 178.096 176.600 -0.004 0.000 0.780 80 E CA 2.237 58.632 56.400 -0.007 0.000 0.860 80 E CB -0.701 28.993 29.700 -0.009 0.000 1.442 80 E HN 0.675 nan 8.360 nan 0.000 0.462 81 I N -0.424 120.144 120.570 -0.003 0.000 3.691 81 I HA 0.113 4.283 4.170 -0.000 0.000 0.226 81 I C 1.006 177.125 176.117 0.003 0.000 1.020 81 I CA 0.524 61.824 61.300 0.000 0.000 1.479 81 I CB 0.197 38.198 38.000 0.002 0.000 1.350 81 I HN -0.009 nan 8.210 nan 0.000 0.438 82 L N -1.141 120.085 121.223 0.006 0.000 2.506 82 L HA 0.250 4.590 4.340 -0.000 0.000 0.257 82 L C -0.036 176.840 176.870 0.010 0.000 0.964 82 L CA -0.067 54.778 54.840 0.008 0.000 0.836 82 L CB 1.984 44.048 42.059 0.009 0.000 1.384 82 L HN 0.120 nan 8.230 nan 0.000 0.410 83 S N 0.077 115.783 115.700 0.010 0.000 2.560 83 S HA 0.195 4.665 4.470 -0.000 0.000 0.281 83 S C 1.218 175.824 174.600 0.009 0.000 1.075 83 S CA 0.016 58.222 58.200 0.011 0.000 1.295 83 S CB 0.186 63.392 63.200 0.010 0.000 1.156 83 S HN 0.505 nan 8.310 nan 0.000 0.627 84 I N 3.312 123.887 120.570 0.008 0.000 2.179 84 I HA -0.048 4.122 4.170 -0.000 0.000 0.242 84 I C 1.789 177.911 176.117 0.009 0.000 1.088 84 I CA 1.742 63.046 61.300 0.007 0.000 1.357 84 I CB -0.677 37.326 38.000 0.006 0.000 1.051 84 I HN 0.249 nan 8.210 nan 0.000 0.409 85 D N 0.547 120.953 120.400 0.010 0.000 2.203 85 D HA -0.210 4.430 4.640 -0.000 0.000 0.199 85 D C 2.017 178.324 176.300 0.013 0.000 0.997 85 D CA 0.924 54.931 54.000 0.012 0.000 0.863 85 D CB -0.313 40.496 40.800 0.014 0.000 0.928 85 D HN 0.270 nan 8.370 nan 0.000 0.458 86 E N 1.028 121.235 120.200 0.012 0.000 2.301 86 E HA -0.202 4.148 4.350 -0.000 0.000 0.202 86 E C 0.375 176.981 176.600 0.010 0.000 1.017 86 E CA 0.617 57.024 56.400 0.012 0.000 0.831 86 E CB -0.418 29.288 29.700 0.011 0.000 0.742 86 E HN 0.594 nan 8.360 nan 0.000 0.491 87 K N 1.749 122.155 120.400 0.009 0.000 2.264 87 K HA -0.101 4.219 4.320 -0.000 0.000 0.262 87 K C 1.273 177.878 176.600 0.008 0.000 1.247 87 K CA -0.011 56.280 56.287 0.007 0.000 1.248 87 K CB -0.363 32.141 32.500 0.007 0.000 0.825 87 K HN 0.047 nan 8.250 nan 0.000 0.468 88 L N 0.504 121.731 121.223 0.007 0.000 1.948 88 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 88 L C 0.429 177.302 176.870 0.006 0.000 1.074 88 L CA 0.332 55.176 54.840 0.007 0.000 0.753 88 L CB -0.879 41.183 42.059 0.004 0.000 0.888 88 L HN 0.533 nan 8.230 nan 0.000 0.432 89 E N 1.811 122.013 120.200 0.004 0.000 2.103 89 E HA -0.201 4.149 4.350 -0.000 0.000 0.186 89 E C -0.447 176.155 176.600 0.004 0.000 1.392 89 E CA 1.096 57.498 56.400 0.003 0.000 0.691 89 E CB -0.881 28.821 29.700 0.004 0.000 1.068 89 E HN 0.647 nan 8.360 nan 0.000 0.328 90 K N 0.000 120.402 120.400 0.003 0.000 2.780 90 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 90 K CA 0.000 56.288 56.287 0.002 0.000 0.838 90 K CB 0.000 32.503 32.500 0.005 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543