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 1ppj_1_G DATA FIRST_RESID 1 DATA SEQUENCE GRQFGHLTRV RHVITYSLSP FEQRAFPHYF SKGIPNVLRR TRACILRVAP DATA SEQUENCE PFVAFYLVYT WGTQEFEKSK RKNPA 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 1 G C 0.000 174.891 174.900 -0.015 0.000 0.000 1 G CA 0.000 nan 45.100 nan 0.000 0.000 2 R N 0.483 120.960 120.500 -0.038 0.000 2.449 2 R HA 0.254 4.594 4.340 0.000 0.000 0.296 2 R C -0.076 176.173 176.300 -0.085 0.000 1.047 2 R CA 0.210 56.271 56.100 -0.065 0.000 1.018 2 R CB 0.794 31.036 30.300 -0.098 0.000 0.962 2 R HN 0.687 nan 8.270 nan 0.000 0.428 3 Q N 3.029 122.788 119.800 -0.068 0.000 2.345 3 Q HA 0.242 4.582 4.340 0.000 0.000 0.275 3 Q C -1.294 174.648 176.000 -0.097 0.000 1.063 3 Q CA -0.767 54.998 55.803 -0.063 0.000 0.819 3 Q CB 1.226 29.999 28.738 0.058 0.000 1.356 3 Q HN 0.370 nan 8.270 nan 0.000 0.418 4 F N 1.999 121.939 119.950 -0.018 0.000 2.608 4 F HA 0.298 4.825 4.527 0.000 0.000 0.380 4 F C 1.613 177.351 175.800 -0.104 0.000 1.083 4 F CA 2.300 60.275 58.000 -0.043 0.000 1.266 4 F CB 0.946 39.921 39.000 -0.041 0.000 1.076 4 F HN 0.899 nan 8.300 nan 0.000 0.574 5 G N 2.131 110.959 108.800 0.046 0.000 2.278 5 G HA2 -0.266 3.694 3.960 0.000 0.000 0.210 5 G HA3 -0.266 3.694 3.960 0.000 0.000 0.210 5 G C 0.411 175.179 174.900 -0.221 0.000 1.000 5 G CA -0.048 44.972 45.100 -0.134 0.000 0.635 5 G HN 0.773 nan 8.290 nan 0.000 0.495 6 H N -0.075 118.999 119.070 0.008 0.000 2.767 6 H HA 0.479 5.035 4.556 0.000 0.000 0.260 6 H C 2.131 177.437 175.328 -0.037 0.000 1.172 6 H CA -0.364 55.675 56.048 -0.015 0.000 1.048 6 H CB 0.455 30.205 29.762 -0.019 0.000 1.697 6 H HN 0.299 nan 8.280 nan 0.000 0.606 7 L N -0.493 120.759 121.223 0.047 0.000 1.971 7 L HA 0.048 4.388 4.340 0.000 0.000 0.208 7 L C 1.100 177.973 176.870 0.005 0.000 1.083 7 L CA 1.191 56.025 54.840 -0.009 0.000 0.753 7 L CB 0.078 42.099 42.059 -0.063 0.000 0.893 7 L HN 0.155 nan 8.230 nan 0.000 0.436 8 T N -2.111 112.449 114.554 0.010 0.000 2.671 8 T HA 0.303 4.653 4.350 0.000 0.000 0.300 8 T C -1.423 173.280 174.700 0.006 0.000 1.238 8 T CA -0.752 61.352 62.100 0.006 0.000 1.020 8 T CB 1.704 70.570 68.868 -0.003 0.000 1.503 8 T HN 0.094 nan 8.240 nan 0.000 0.497 9 R N 1.696 122.194 120.500 -0.003 0.000 2.265 9 R HA 0.709 5.049 4.340 0.000 0.000 0.319 9 R C -1.655 174.630 176.300 -0.026 0.000 1.006 9 R CA -0.379 55.713 56.100 -0.014 0.000 0.880 9 R CB 0.639 30.931 30.300 -0.014 0.000 1.077 9 R HN 0.415 nan 8.270 nan 0.000 0.454 10 V N 5.439 125.327 119.914 -0.043 0.000 2.686 10 V HA 0.531 4.652 4.120 0.000 0.000 0.306 10 V C -0.541 175.481 176.094 -0.121 0.000 1.065 10 V CA -0.843 61.421 62.300 -0.059 0.000 0.894 10 V CB 2.037 33.838 31.823 -0.037 0.000 1.004 10 V HN 0.829 nan 8.190 nan 0.000 0.424 11 R N 2.860 123.250 120.500 -0.184 0.000 2.744 11 R HA 0.613 4.953 4.340 0.000 0.000 0.279 11 R C -0.462 175.592 176.300 -0.410 0.000 0.977 11 R CA -0.881 54.954 56.100 -0.440 0.000 0.906 11 R CB 1.454 31.325 30.300 -0.715 0.000 1.197 11 R HN 0.930 nan 8.270 nan 0.000 0.463 12 H N -1.552 117.512 119.070 -0.010 0.000 2.903 12 H HA -0.119 4.437 4.556 0.000 0.000 0.285 12 H C -0.792 174.526 175.328 -0.016 0.000 1.231 12 H CA 0.373 56.414 56.048 -0.011 0.000 1.135 12 H CB -1.896 27.864 29.762 -0.004 0.000 1.328 12 H HN 0.160 nan 8.280 nan 0.000 0.388 13 V N 1.854 121.784 119.914 0.027 0.000 2.417 13 V HA 0.440 4.560 4.120 0.000 0.000 0.291 13 V C 0.923 176.987 176.094 -0.050 0.000 1.024 13 V CA -0.572 61.729 62.300 0.002 0.000 0.861 13 V CB 2.446 34.263 31.823 -0.010 0.000 0.985 13 V HN 0.184 nan 8.190 nan 0.000 0.436 14 I N 3.684 124.206 120.570 -0.081 0.000 2.404 14 I HA 0.516 4.686 4.170 0.000 0.000 0.293 14 I C -0.032 175.900 176.117 -0.308 0.000 0.992 14 I CA -0.172 60.991 61.300 -0.229 0.000 1.149 14 I CB 2.112 39.945 38.000 -0.279 0.000 1.315 14 I HN 0.508 nan 8.210 nan 0.000 0.446 15 T N 5.081 119.408 114.554 -0.378 0.000 2.812 15 T HA 0.537 4.888 4.350 0.000 0.000 0.282 15 T C -1.011 173.478 174.700 -0.352 0.000 0.990 15 T CA -0.508 61.437 62.100 -0.258 0.000 0.960 15 T CB 0.767 69.564 68.868 -0.117 0.000 0.948 15 T HN 0.176 nan 8.240 nan 0.000 0.438 16 Y N 0.950 121.248 120.300 -0.003 0.000 2.352 16 Y HA 0.666 5.216 4.550 0.000 0.000 0.339 16 Y C 0.610 176.506 175.900 -0.007 0.000 0.992 16 Y CA -0.809 57.289 58.100 -0.003 0.000 1.100 16 Y CB 1.872 40.332 38.460 -0.000 0.000 1.192 16 Y HN 0.550 nan 8.280 nan 0.000 0.458 17 S N 3.020 118.799 115.700 0.131 0.000 2.564 17 S HA 0.670 5.140 4.470 0.000 0.000 0.274 17 S C -1.221 173.412 174.600 0.055 0.000 1.124 17 S CA -0.905 57.336 58.200 0.068 0.000 0.869 17 S CB 1.589 64.804 63.200 0.025 0.000 1.105 17 S HN 0.463 nan 8.310 nan 0.000 0.472 18 L N 1.568 122.811 121.223 0.034 0.000 2.334 18 L HA 0.578 4.918 4.340 0.000 0.000 0.273 18 L C 0.575 177.454 176.870 0.016 0.000 1.013 18 L CA -0.707 54.150 54.840 0.029 0.000 0.816 18 L CB 1.958 44.032 42.059 0.024 0.000 1.278 18 L HN 0.725 nan 8.230 nan 0.000 0.431 19 S N 2.809 118.530 115.700 0.034 0.000 2.568 19 S HA 0.161 4.631 4.470 0.000 0.000 0.282 19 S C -1.324 173.270 174.600 -0.009 0.000 1.338 19 S CA -0.945 57.280 58.200 0.043 0.000 1.045 19 S CB 0.794 64.067 63.200 0.122 0.000 0.873 19 S HN 0.501 nan 8.310 nan 0.000 0.516 20 P HA -0.056 nan 4.420 nan 0.000 0.222 20 P C 0.858 177.996 177.300 -0.271 0.000 1.147 20 P CA 1.107 64.060 63.100 -0.245 0.000 0.790 20 P CB -0.109 31.357 31.700 -0.389 0.000 0.780 21 F N 0.787 120.730 119.950 -0.013 0.000 2.558 21 F HA 0.013 4.540 4.527 0.000 0.000 0.298 21 F C 2.215 178.013 175.800 -0.004 0.000 1.119 21 F CA 0.837 58.833 58.000 -0.008 0.000 1.451 21 F CB -0.541 38.455 39.000 -0.007 0.000 1.091 21 F HN -0.090 nan 8.300 nan 0.000 0.563 22 E N 0.357 120.637 120.200 0.133 0.000 2.447 22 E HA 0.011 4.361 4.350 0.000 0.000 0.195 22 E C 0.587 177.215 176.600 0.046 0.000 1.028 22 E CA 0.191 56.642 56.400 0.085 0.000 0.876 22 E CB 0.018 29.759 29.700 0.067 0.000 0.885 22 E HN 0.557 nan 8.360 nan 0.000 0.500 23 Q N -0.115 119.697 119.800 0.019 0.000 2.552 23 Q HA 0.538 4.878 4.340 0.000 0.000 0.289 23 Q C -0.385 175.608 176.000 -0.011 0.000 1.097 23 Q CA -0.970 54.835 55.803 0.003 0.000 0.812 23 Q CB 1.506 30.238 28.738 -0.009 0.000 1.460 23 Q HN -0.204 nan 8.270 nan 0.000 0.452 24 R N -0.292 120.206 120.500 -0.004 0.000 2.410 24 R HA 0.432 4.772 4.340 0.000 0.000 0.288 24 R C 0.369 176.637 176.300 -0.054 0.000 1.051 24 R CA 0.336 56.436 56.100 -0.000 0.000 1.021 24 R CB 1.043 31.359 30.300 0.026 0.000 1.032 24 R HN 0.844 nan 8.270 nan 0.000 0.481 25 A N 2.464 125.228 122.820 -0.093 0.000 2.072 25 A HA 0.058 4.378 4.320 0.000 0.000 0.216 25 A C 0.488 177.749 177.584 -0.538 0.000 1.156 25 A CA 0.709 52.554 52.037 -0.321 0.000 0.701 25 A CB 0.165 18.928 19.000 -0.396 0.000 0.816 25 A HN 0.609 nan 8.150 nan 0.000 0.458 26 F N 0.784 120.689 119.950 -0.076 0.000 2.831 26 F HA 0.255 4.782 4.527 0.000 0.000 0.355 26 F C -2.264 173.538 175.800 0.004 0.000 1.341 26 F CA -2.509 55.448 58.000 -0.072 0.000 1.201 26 F CB 0.755 39.609 39.000 -0.244 0.000 1.058 26 F HN 0.038 nan 8.300 nan 0.000 0.514 27 P HA -0.085 nan 4.420 nan 0.000 0.262 27 P C 0.012 177.457 177.300 0.242 0.000 1.199 27 P CA 0.797 63.984 63.100 0.144 0.000 0.763 27 P CB 0.218 32.029 31.700 0.185 0.000 0.790 28 H N 0.438 119.575 119.070 0.112 0.000 2.690 28 H HA -0.237 4.319 4.556 0.000 0.000 0.309 28 H C 0.795 176.179 175.328 0.093 0.000 1.138 28 H CA 0.623 56.731 56.048 0.101 0.000 1.142 28 H CB -2.091 27.708 29.762 0.062 0.000 1.410 28 H HN 0.523 nan 8.280 nan 0.000 0.409 29 Y N 0.101 120.400 120.300 -0.001 0.000 2.132 29 Y HA -0.303 4.247 4.550 0.000 0.000 0.280 29 Y C 1.772 177.466 175.900 -0.344 0.000 1.193 29 Y CA 2.555 60.530 58.100 -0.208 0.000 1.157 29 Y CB -0.350 37.859 38.460 -0.418 0.000 0.966 29 Y HN 0.230 nan 8.280 nan 0.000 0.511 30 F N -1.489 118.521 119.950 0.100 0.000 2.419 30 F HA 0.021 4.548 4.527 0.000 0.000 0.283 30 F C 2.696 178.507 175.800 0.019 0.000 1.044 30 F CA 0.918 58.917 58.000 -0.000 0.000 1.376 30 F CB -1.239 37.790 39.000 0.047 0.000 1.131 30 F HN -0.043 nan 8.300 nan 0.000 0.585 31 S N -0.130 115.723 115.700 0.255 0.000 2.465 31 S HA -0.157 4.313 4.470 0.000 0.000 0.241 31 S C 1.451 176.123 174.600 0.120 0.000 1.000 31 S CA 1.323 59.632 58.200 0.182 0.000 0.964 31 S CB -0.388 62.943 63.200 0.219 0.000 0.763 31 S HN 0.456 nan 8.310 nan 0.000 0.512 32 K N -0.272 120.186 120.400 0.097 0.000 2.493 32 K HA 0.267 4.587 4.320 0.000 0.000 0.201 32 K C 2.365 178.954 176.600 -0.019 0.000 1.355 32 K CA 0.436 56.741 56.287 0.031 0.000 0.953 32 K CB -0.534 31.980 32.500 0.023 0.000 1.316 32 K HN 0.285 nan 8.250 nan 0.000 0.522 33 G N 2.850 111.604 108.800 -0.077 0.000 2.491 33 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 33 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 33 G C 1.421 176.254 174.900 -0.111 0.000 1.180 33 G CA 0.944 45.932 45.100 -0.185 0.000 0.774 33 G HN 0.002 nan 8.290 nan 0.000 0.562 34 I N 1.979 122.525 120.570 -0.040 0.000 2.142 34 I HA -0.071 4.099 4.170 0.000 0.000 0.240 34 I C 0.067 176.183 176.117 -0.001 0.000 1.078 34 I CA 0.860 62.164 61.300 0.007 0.000 1.343 34 I CB -2.226 35.815 38.000 0.067 0.000 1.046 34 I HN 0.122 nan 8.210 nan 0.000 0.405 35 P HA -0.139 nan 4.420 nan 0.000 0.216 35 P C 1.531 178.825 177.300 -0.009 0.000 1.150 35 P CA 1.562 64.663 63.100 0.001 0.000 0.837 35 P CB -0.030 31.674 31.700 0.006 0.000 0.786 36 N N -1.050 117.638 118.700 -0.020 0.000 2.216 36 N HA -0.100 4.640 4.740 0.000 0.000 0.183 36 N C 1.477 176.973 175.510 -0.023 0.000 1.017 36 N CA 0.741 53.777 53.050 -0.023 0.000 0.861 36 N CB -0.759 37.709 38.487 -0.031 0.000 0.986 36 N HN -0.164 nan 8.380 nan 0.000 0.428 37 V N 0.898 120.794 119.914 -0.029 0.000 2.427 37 V HA -0.171 3.949 4.120 0.000 0.000 0.248 37 V C 2.230 178.316 176.094 -0.013 0.000 1.051 37 V CA 1.174 63.459 62.300 -0.025 0.000 1.048 37 V CB -0.483 31.322 31.823 -0.030 0.000 0.666 37 V HN 0.356 nan 8.190 nan 0.000 0.456 38 L N -0.414 120.803 121.223 -0.009 0.000 2.056 38 L HA -0.173 4.167 4.340 0.000 0.000 0.207 38 L C 2.711 179.579 176.870 -0.004 0.000 1.078 38 L CA 1.842 56.679 54.840 -0.004 0.000 0.749 38 L CB -0.700 41.359 42.059 -0.001 0.000 0.901 38 L HN 0.286 nan 8.230 nan 0.000 0.433 39 R N 0.793 121.290 120.500 -0.005 0.000 2.080 39 R HA -0.179 4.161 4.340 0.000 0.000 0.236 39 R C 2.481 178.779 176.300 -0.003 0.000 1.137 39 R CA 1.622 57.720 56.100 -0.004 0.000 0.943 39 R CB -0.085 30.212 30.300 -0.006 0.000 0.846 39 R HN 0.253 nan 8.270 nan 0.000 0.431 40 R N -0.642 119.855 120.500 -0.006 0.000 2.120 40 R HA -0.057 4.283 4.340 0.000 0.000 0.234 40 R C 2.265 178.564 176.300 -0.001 0.000 1.123 40 R CA 1.886 57.984 56.100 -0.004 0.000 0.975 40 R CB -0.268 30.028 30.300 -0.008 0.000 0.866 40 R HN 0.294 nan 8.270 nan 0.000 0.446 41 T N 0.551 115.104 114.554 -0.002 0.000 2.732 41 T HA -0.133 4.217 4.350 0.000 0.000 0.261 41 T C 1.759 176.461 174.700 0.004 0.000 1.040 41 T CA 1.120 63.220 62.100 -0.000 0.000 1.145 41 T CB -0.177 68.690 68.868 -0.003 0.000 0.866 41 T HN 0.276 nan 8.240 nan 0.000 0.427 42 R N 1.316 121.818 120.500 0.004 0.000 2.105 42 R HA -0.074 4.266 4.340 0.000 0.000 0.239 42 R C 2.420 178.725 176.300 0.008 0.000 1.135 42 R CA 1.533 57.636 56.100 0.006 0.000 0.967 42 R CB -0.477 29.826 30.300 0.004 0.000 0.861 42 R HN 0.370 nan 8.270 nan 0.000 0.442 43 A N 0.268 123.092 122.820 0.007 0.000 2.067 43 A HA -0.154 4.166 4.320 0.000 0.000 0.219 43 A C 2.364 179.956 177.584 0.012 0.000 1.158 43 A CA 1.363 53.405 52.037 0.008 0.000 0.661 43 A CB -0.530 18.473 19.000 0.005 0.000 0.801 43 A HN 0.775 nan 8.150 nan 0.000 0.452 44 C N -3.216 116.093 119.300 0.015 0.000 3.123 44 C HA 0.374 4.834 4.460 0.000 0.000 0.399 44 C C 2.061 177.070 174.990 0.031 0.000 1.320 44 C CA 0.100 59.131 59.018 0.022 0.000 1.949 44 C CB -0.744 27.009 27.740 0.021 0.000 2.692 44 C HN 0.361 nan 8.230 nan 0.000 0.623 45 I N 2.398 122.985 120.570 0.028 0.000 2.290 45 I HA -0.216 3.954 4.170 0.000 0.000 0.253 45 I C 2.454 178.598 176.117 0.045 0.000 1.112 45 I CA 1.762 63.084 61.300 0.037 0.000 1.377 45 I CB -1.058 36.958 38.000 0.026 0.000 1.060 45 I HN 0.447 nan 8.210 nan 0.000 0.428 46 L N -0.430 120.814 121.223 0.034 0.000 2.291 46 L HA -0.171 4.169 4.340 0.000 0.000 0.214 46 L C 2.518 179.410 176.870 0.035 0.000 1.120 46 L CA 0.953 55.812 54.840 0.032 0.000 0.799 46 L CB -0.245 41.828 42.059 0.022 0.000 0.925 46 L HN 0.206 nan 8.230 nan 0.000 0.446 47 R N -1.717 118.807 120.500 0.039 0.000 2.128 47 R HA 0.007 4.347 4.340 0.000 0.000 0.211 47 R C 2.022 178.358 176.300 0.060 0.000 1.067 47 R CA 0.514 56.637 56.100 0.038 0.000 1.010 47 R CB -0.149 30.170 30.300 0.032 0.000 0.922 47 R HN 0.040 nan 8.270 nan 0.000 0.457 48 V N 0.423 120.391 119.914 0.090 0.000 2.374 48 V HA 0.010 4.130 4.120 0.000 0.000 0.241 48 V C 2.226 178.480 176.094 0.266 0.000 1.034 48 V CA 1.713 64.114 62.300 0.168 0.000 1.037 48 V CB -0.632 31.280 31.823 0.148 0.000 0.682 48 V HN 0.338 nan 8.190 nan 0.000 0.463 49 A N 0.830 123.768 122.820 0.197 0.000 1.883 49 A HA -0.116 4.204 4.320 0.000 0.000 0.217 49 A C 0.558 178.263 177.584 0.201 0.000 1.186 49 A CA 2.096 54.266 52.037 0.223 0.000 0.624 49 A CB -1.960 17.112 19.000 0.119 0.000 0.822 49 A HN 0.513 nan 8.150 nan 0.000 0.444 50 P HA -0.173 nan 4.420 nan 0.000 0.217 50 P C -1.403 175.926 177.300 0.048 0.000 1.162 50 P CA 2.313 65.457 63.100 0.073 0.000 0.901 50 P CB -0.928 30.796 31.700 0.039 0.000 0.793 51 P HA -0.148 nan 4.420 nan 0.000 0.216 51 P C 1.113 178.301 177.300 -0.188 0.000 1.150 51 P CA 1.310 64.302 63.100 -0.179 0.000 0.837 51 P CB -0.524 30.958 31.700 -0.363 0.000 0.786 52 F N -1.599 118.426 119.950 0.125 0.000 2.367 52 F HA -0.062 4.465 4.527 0.000 0.000 0.298 52 F C 2.248 178.206 175.800 0.263 0.000 1.094 52 F CA 0.707 58.825 58.000 0.197 0.000 1.409 52 F CB -1.261 37.809 39.000 0.117 0.000 1.064 52 F HN -0.276 nan 8.300 nan 0.000 0.528 53 V N -0.251 119.852 119.914 0.315 0.000 2.453 53 V HA -0.240 3.880 4.120 0.000 0.000 0.247 53 V C 2.516 178.766 176.094 0.260 0.000 1.048 53 V CA 1.623 64.083 62.300 0.267 0.000 1.049 53 V CB -1.054 30.870 31.823 0.167 0.000 0.672 53 V HN 0.329 nan 8.190 nan 0.000 0.457 54 A N -0.161 122.768 122.820 0.181 0.000 1.873 54 A HA -0.226 4.094 4.320 0.000 0.000 0.215 54 A C 2.099 179.777 177.584 0.156 0.000 1.186 54 A CA 1.932 54.042 52.037 0.122 0.000 0.616 54 A CB -0.721 18.316 19.000 0.062 0.000 0.823 54 A HN 0.537 nan 8.150 nan 0.000 0.442 55 F N -0.409 119.604 119.950 0.104 0.000 2.095 55 F HA -0.260 4.267 4.527 0.000 0.000 0.298 55 F C 2.123 178.053 175.800 0.217 0.000 1.104 55 F CA 2.020 60.103 58.000 0.138 0.000 1.232 55 F CB -0.853 38.239 39.000 0.153 0.000 0.987 55 F HN 0.380 nan 8.300 nan 0.000 0.475 56 Y N 0.859 121.118 120.300 -0.067 0.000 2.151 56 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 56 Y C 2.069 177.939 175.900 -0.049 0.000 1.166 56 Y CA 2.179 60.205 58.100 -0.123 0.000 1.163 56 Y CB -0.669 37.840 38.460 0.082 0.000 0.974 56 Y HN 0.183 nan 8.280 nan 0.000 0.511 57 L N -1.311 119.868 121.223 -0.075 0.000 2.005 57 L HA -0.212 4.128 4.340 0.000 0.000 0.207 57 L C 2.386 179.196 176.870 -0.099 0.000 1.072 57 L CA 1.285 56.057 54.840 -0.113 0.000 0.744 57 L CB -0.912 41.161 42.059 0.024 0.000 0.895 57 L HN 0.093 nan 8.230 nan 0.000 0.433 58 V N -0.754 119.118 119.914 -0.069 0.000 2.392 58 V HA -0.342 3.778 4.120 0.000 0.000 0.249 58 V C 2.228 178.313 176.094 -0.014 0.000 1.059 58 V CA 1.988 64.286 62.300 -0.002 0.000 1.051 58 V CB -0.775 31.054 31.823 0.010 0.000 0.658 58 V HN 0.427 nan 8.190 nan 0.000 0.455 59 Y N 2.127 122.216 120.300 -0.351 0.000 2.133 59 Y HA -0.283 4.267 4.550 0.000 0.000 0.287 59 Y C 2.910 178.656 175.900 -0.257 0.000 1.134 59 Y CA 2.431 60.302 58.100 -0.382 0.000 1.133 59 Y CB -0.700 37.322 38.460 -0.731 0.000 0.987 59 Y HN 0.407 nan 8.280 nan 0.000 0.502 60 T N -2.336 111.996 114.554 -0.370 0.000 2.746 60 T HA -0.290 4.060 4.350 0.000 0.000 0.267 60 T C 1.705 176.258 174.700 -0.244 0.000 1.039 60 T CA 1.397 63.272 62.100 -0.374 0.000 1.142 60 T CB -1.263 67.383 68.868 -0.370 0.000 0.866 60 T HN 0.687 nan 8.240 nan 0.000 0.444 61 W N 2.309 123.448 121.300 -0.270 0.000 2.379 61 W HA 0.151 4.811 4.660 0.000 0.000 0.307 61 W C 2.514 178.934 176.519 -0.165 0.000 1.200 61 W CA 1.331 58.571 57.345 -0.174 0.000 1.297 61 W CB -0.701 28.683 29.460 -0.126 0.000 1.140 61 W HN 0.299 nan 8.180 nan 0.000 0.507 62 G N -0.489 108.293 108.800 -0.031 0.000 2.418 62 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 62 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 62 G C 1.399 176.087 174.900 -0.354 0.000 1.158 62 G CA 1.666 46.634 45.100 -0.220 0.000 0.771 62 G HN 0.301 nan 8.290 nan 0.000 0.545 63 T N 0.767 115.071 114.554 -0.417 0.000 2.737 63 T HA -0.117 4.233 4.350 0.000 0.000 0.265 63 T C 2.468 177.026 174.700 -0.237 0.000 1.038 63 T CA 1.555 63.438 62.100 -0.363 0.000 1.144 63 T CB -0.236 68.276 68.868 -0.594 0.000 0.866 63 T HN 0.341 nan 8.240 nan 0.000 0.434 64 Q N 0.255 119.870 119.800 -0.309 0.000 2.124 64 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 64 Q C 2.412 178.219 176.000 -0.322 0.000 0.977 64 Q CA 1.314 56.959 55.803 -0.264 0.000 0.850 64 Q CB -0.122 28.468 28.738 -0.246 0.000 0.901 64 Q HN 0.386 nan 8.270 nan 0.000 0.429 65 E N 0.472 120.356 120.200 -0.527 0.000 2.077 65 E HA -0.194 4.156 4.350 0.000 0.000 0.193 65 E C 1.440 177.863 176.600 -0.295 0.000 0.989 65 E CA 1.011 57.065 56.400 -0.577 0.000 0.800 65 E CB -0.297 28.735 29.700 -1.113 0.000 0.746 65 E HN 0.338 nan 8.360 nan 0.000 0.452 66 F N 1.579 121.322 119.950 -0.344 0.000 2.134 66 F HA -0.144 4.383 4.527 0.000 0.000 0.299 66 F C 1.899 177.597 175.800 -0.170 0.000 1.097 66 F CA 1.746 59.615 58.000 -0.218 0.000 1.264 66 F CB -0.164 38.724 39.000 -0.187 0.000 1.001 66 F HN 0.018 nan 8.300 nan 0.000 0.479 67 E N 0.902 120.976 120.200 -0.212 0.000 2.017 67 E HA -0.237 4.113 4.350 0.000 0.000 0.193 67 E C 2.158 178.599 176.600 -0.265 0.000 0.997 67 E CA 1.661 57.909 56.400 -0.253 0.000 0.804 67 E CB -0.685 28.939 29.700 -0.127 0.000 0.757 67 E HN 0.464 nan 8.360 nan 0.000 0.448 68 K N 1.150 121.421 120.400 -0.214 0.000 2.074 68 K HA -0.145 4.175 4.320 0.000 0.000 0.209 68 K C 2.417 178.903 176.600 -0.190 0.000 1.048 68 K CA 1.767 57.947 56.287 -0.179 0.000 0.926 68 K CB -0.329 32.072 32.500 -0.165 0.000 0.713 68 K HN 0.138 nan 8.250 nan 0.000 0.444 69 S N 1.087 116.649 115.700 -0.230 0.000 2.442 69 S HA -0.142 4.328 4.470 0.000 0.000 0.236 69 S C 1.634 176.097 174.600 -0.229 0.000 1.007 69 S CA 1.141 59.216 58.200 -0.208 0.000 0.965 69 S CB -0.078 63.001 63.200 -0.201 0.000 0.773 69 S HN 0.241 nan 8.310 nan 0.000 0.504 70 K N 0.378 120.593 120.400 -0.310 0.000 2.393 70 K HA 0.211 4.532 4.320 0.000 0.000 0.193 70 K C 0.792 177.285 176.600 -0.178 0.000 1.026 70 K CA -0.081 56.042 56.287 -0.273 0.000 1.064 70 K CB 0.263 32.531 32.500 -0.387 0.000 0.833 70 K HN 0.378 nan 8.250 nan 0.000 0.521 71 R N 0.663 121.069 120.500 -0.156 0.000 2.580 71 R HA 0.173 4.513 4.340 0.000 0.000 0.267 71 R C 0.997 177.246 176.300 -0.086 0.000 1.125 71 R CA -0.208 55.826 56.100 -0.110 0.000 1.188 71 R CB 0.478 30.718 30.300 -0.100 0.000 1.155 71 R HN -0.066 nan 8.270 nan 0.000 0.586 72 K N 0.589 120.949 120.400 -0.066 0.000 2.044 72 K HA -0.104 4.216 4.320 0.000 0.000 0.204 72 K C 0.621 177.192 176.600 -0.048 0.000 1.049 72 K CA 1.215 57.471 56.287 -0.052 0.000 0.945 72 K CB -0.053 32.422 32.500 -0.042 0.000 0.724 72 K HN 0.361 nan 8.250 nan 0.000 0.440 73 N N 1.329 120.001 118.700 -0.047 0.000 2.776 73 N HA 0.196 4.936 4.740 0.000 0.000 0.245 73 N C -2.813 172.668 175.510 -0.048 0.000 1.121 73 N CA -1.579 51.446 53.050 -0.042 0.000 0.852 73 N CB 0.962 39.430 38.487 -0.033 0.000 1.142 73 N HN -0.188 nan 8.380 nan 0.000 0.514 74 P HA 0.307 nan 4.420 nan 0.000 0.265 74 P C -0.897 176.373 177.300 -0.049 0.000 1.187 74 P CA -0.017 63.045 63.100 -0.063 0.000 0.766 74 P CB 0.978 32.638 31.700 -0.066 0.000 0.820 75 A N 0.000 122.788 122.820 -0.053 0.000 2.254 75 A HA 0.000 4.320 4.320 0.000 0.000 0.244 75 A CA 0.000 nan 52.037 nan 0.000 0.836 75 A CB 0.000 19.000 19.000 0.000 0.000 0.831 75 A HN 0.000 nan 8.150 nan 0.000 0.486