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 1sqb_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 0.000 174.886 174.900 -0.024 0.000 0.000 1 G CA 0.000 45.085 45.100 -0.025 0.000 0.000 2 R N 0.143 120.616 120.500 -0.044 0.000 2.668 2 R HA 0.745 5.085 4.340 0.000 0.000 0.279 2 R C -0.024 176.222 176.300 -0.089 0.000 0.976 2 R CA -0.424 55.651 56.100 -0.041 0.000 0.978 2 R CB 1.318 31.587 30.300 -0.051 0.000 1.133 2 R HN 0.636 nan 8.270 nan 0.000 0.484 3 Q N 1.230 120.996 119.800 -0.058 0.000 2.378 3 Q HA 0.442 4.782 4.340 0.000 0.000 0.276 3 Q C -0.977 174.933 176.000 -0.150 0.000 1.083 3 Q CA -0.724 55.015 55.803 -0.105 0.000 0.856 3 Q CB 0.873 29.610 28.738 -0.003 0.000 1.383 3 Q HN 0.353 nan 8.270 nan 0.000 0.458 4 F N 0.949 120.877 119.950 -0.037 0.000 2.563 4 F HA 0.315 4.842 4.527 0.000 0.000 0.363 4 F C 1.671 177.398 175.800 -0.121 0.000 1.123 4 F CA 1.945 59.912 58.000 -0.055 0.000 1.307 4 F CB 0.308 39.278 39.000 -0.049 0.000 1.115 4 F HN 0.784 nan 8.300 nan 0.000 0.592 5 G N 1.280 110.134 108.800 0.090 0.000 2.213 5 G HA2 -0.278 3.682 3.960 0.000 0.000 0.236 5 G HA3 -0.278 3.682 3.960 0.000 0.000 0.236 5 G C 0.618 175.457 174.900 -0.102 0.000 0.991 5 G CA 0.094 45.153 45.100 -0.068 0.000 0.629 5 G HN 0.686 nan 8.290 nan 0.000 0.517 6 H N -0.307 118.775 119.070 0.019 0.000 2.923 6 H HA 0.462 5.018 4.556 0.000 0.000 0.268 6 H C 2.340 177.651 175.328 -0.029 0.000 1.148 6 H CA 0.285 56.328 56.048 -0.008 0.000 1.146 6 H CB 0.018 29.771 29.762 -0.016 0.000 1.607 6 H HN 0.392 nan 8.280 nan 0.000 0.566 7 L N -0.597 120.667 121.223 0.068 0.000 1.993 7 L HA 0.041 4.381 4.340 0.000 0.000 0.206 7 L C 1.005 177.883 176.870 0.013 0.000 1.074 7 L CA 1.371 56.213 54.840 0.004 0.000 0.746 7 L CB 0.107 42.133 42.059 -0.055 0.000 0.896 7 L HN 0.090 nan 8.230 nan 0.000 0.435 8 T N -2.104 112.465 114.554 0.024 0.000 2.769 8 T HA 0.341 4.691 4.350 0.000 0.000 0.306 8 T C -1.411 173.297 174.700 0.014 0.000 1.400 8 T CA -0.761 61.348 62.100 0.014 0.000 1.007 8 T CB 1.599 70.470 68.868 0.004 0.000 1.392 8 T HN 0.041 nan 8.240 nan 0.000 0.500 9 R N 1.978 122.479 120.500 0.001 0.000 2.234 9 R HA 0.683 5.023 4.340 0.000 0.000 0.324 9 R C -1.408 174.876 176.300 -0.027 0.000 1.054 9 R CA -0.226 55.867 56.100 -0.013 0.000 0.912 9 R CB 0.298 30.588 30.300 -0.016 0.000 1.030 9 R HN 0.390 nan 8.270 nan 0.000 0.455 10 V N 5.571 125.460 119.914 -0.042 0.000 2.638 10 V HA 0.541 4.661 4.120 0.000 0.000 0.306 10 V C -0.353 175.666 176.094 -0.125 0.000 1.052 10 V CA -0.829 61.434 62.300 -0.061 0.000 0.885 10 V CB 2.028 33.833 31.823 -0.030 0.000 0.999 10 V HN 0.788 nan 8.190 nan 0.000 0.424 11 R N 3.154 123.533 120.500 -0.202 0.000 2.628 11 R HA 0.563 4.903 4.340 0.000 0.000 0.288 11 R C -0.575 175.468 176.300 -0.428 0.000 0.980 11 R CA -0.786 55.029 56.100 -0.474 0.000 0.891 11 R CB 1.394 31.232 30.300 -0.771 0.000 1.188 11 R HN 0.992 nan 8.270 nan 0.000 0.450 12 H N -1.096 117.971 119.070 -0.005 0.000 2.886 12 H HA -0.114 4.442 4.556 0.000 0.000 0.294 12 H C -0.887 174.437 175.328 -0.007 0.000 1.246 12 H CA 0.298 56.342 56.048 -0.006 0.000 1.142 12 H CB -1.954 27.809 29.762 0.001 0.000 1.358 12 H HN 0.155 nan 8.280 nan 0.000 0.406 13 V N 2.133 122.071 119.914 0.039 0.000 2.350 13 V HA 0.360 4.480 4.120 0.000 0.000 0.285 13 V C 0.902 176.976 176.094 -0.034 0.000 1.014 13 V CA -0.554 61.755 62.300 0.016 0.000 0.831 13 V CB 1.933 33.759 31.823 0.005 0.000 1.000 13 V HN 0.214 nan 8.190 nan 0.000 0.433 14 I N 4.012 124.548 120.570 -0.056 0.000 2.331 14 I HA 0.377 4.547 4.170 0.000 0.000 0.292 14 I C 0.305 176.277 176.117 -0.242 0.000 0.998 14 I CA 0.075 61.251 61.300 -0.206 0.000 1.267 14 I CB 1.518 39.336 38.000 -0.303 0.000 1.386 14 I HN 0.474 nan 8.210 nan 0.000 0.476 15 T N 5.820 120.208 114.554 -0.277 0.000 2.772 15 T HA 0.431 4.781 4.350 0.000 0.000 0.288 15 T C -0.728 173.824 174.700 -0.247 0.000 0.994 15 T CA -0.397 61.602 62.100 -0.168 0.000 0.951 15 T CB 0.195 69.019 68.868 -0.073 0.000 0.933 15 T HN 0.146 nan 8.240 nan 0.000 0.447 16 Y N 1.446 121.746 120.300 -0.001 0.000 2.341 16 Y HA 0.570 5.120 4.550 0.000 0.000 0.340 16 Y C 0.910 176.807 175.900 -0.006 0.000 0.997 16 Y CA -0.663 57.436 58.100 -0.002 0.000 1.149 16 Y CB 1.178 39.638 38.460 0.001 0.000 1.171 16 Y HN 0.485 nan 8.280 nan 0.000 0.494 17 S N 3.604 119.374 115.700 0.118 0.000 2.599 17 S HA 0.637 5.107 4.470 0.000 0.000 0.294 17 S C -1.252 173.380 174.600 0.053 0.000 1.094 17 S CA -0.793 57.445 58.200 0.063 0.000 0.931 17 S CB 1.413 64.625 63.200 0.019 0.000 1.093 17 S HN 0.409 nan 8.310 nan 0.000 0.488 18 L N 1.850 123.092 121.223 0.031 0.000 2.342 18 L HA 0.521 4.862 4.340 0.000 0.000 0.271 18 L C 0.546 177.423 176.870 0.011 0.000 1.008 18 L CA -0.484 54.370 54.840 0.024 0.000 0.818 18 L CB 1.999 44.068 42.059 0.016 0.000 1.296 18 L HN 0.745 nan 8.230 nan 0.000 0.427 19 S N 3.882 119.600 115.700 0.030 0.000 2.560 19 S HA 0.148 4.618 4.470 0.000 0.000 0.284 19 S C -1.301 173.298 174.600 -0.003 0.000 1.327 19 S CA -0.830 57.400 58.200 0.050 0.000 1.055 19 S CB 0.759 64.032 63.200 0.123 0.000 0.868 19 S HN 0.485 nan 8.310 nan 0.000 0.506 20 P HA -0.051 nan 4.420 nan 0.000 0.222 20 P C 0.752 177.856 177.300 -0.327 0.000 1.147 20 P CA 1.149 64.087 63.100 -0.271 0.000 0.790 20 P CB -0.107 31.331 31.700 -0.436 0.000 0.780 21 F N 0.533 120.461 119.950 -0.038 0.000 2.710 21 F HA 0.044 4.571 4.527 0.000 0.000 0.298 21 F C 2.215 177.998 175.800 -0.027 0.000 1.137 21 F CA 0.697 58.678 58.000 -0.032 0.000 1.444 21 F CB -0.450 38.535 39.000 -0.026 0.000 1.111 21 F HN -0.105 nan 8.300 nan 0.000 0.580 22 E N 0.383 120.650 120.200 0.112 0.000 2.400 22 E HA 0.011 4.361 4.350 0.000 0.000 0.195 22 E C 0.536 177.146 176.600 0.016 0.000 1.012 22 E CA 0.212 56.649 56.400 0.061 0.000 0.875 22 E CB -0.041 29.691 29.700 0.052 0.000 0.859 22 E HN 0.529 nan 8.360 nan 0.000 0.498 23 Q N 1.027 120.816 119.800 -0.019 0.000 2.348 23 Q HA 0.478 4.818 4.340 0.000 0.000 0.271 23 Q C -0.319 175.631 176.000 -0.084 0.000 1.067 23 Q CA -1.048 54.727 55.803 -0.047 0.000 0.839 23 Q CB 1.606 30.313 28.738 -0.053 0.000 1.354 23 Q HN -0.110 nan 8.270 nan 0.000 0.447 24 R N 0.440 120.889 120.500 -0.084 0.000 2.441 24 R HA 0.523 4.863 4.340 0.000 0.000 0.284 24 R C 0.282 176.467 176.300 -0.191 0.000 1.070 24 R CA 0.198 56.231 56.100 -0.111 0.000 1.047 24 R CB 0.715 30.972 30.300 -0.072 0.000 1.016 24 R HN 0.768 nan 8.270 nan 0.000 0.477 25 A N 3.251 125.886 122.820 -0.308 0.000 1.898 25 A HA 0.005 4.325 4.320 0.000 0.000 0.216 25 A C 0.309 177.457 177.584 -0.726 0.000 1.181 25 A CA 0.564 52.241 52.037 -0.599 0.000 0.620 25 A CB -0.286 18.186 19.000 -0.879 0.000 0.819 25 A HN 0.649 nan 8.150 nan 0.000 0.442 26 F N -0.266 119.591 119.950 -0.154 0.000 2.310 26 F HA 0.388 4.915 4.527 0.000 0.000 0.365 26 F C -1.752 173.980 175.800 -0.114 0.000 1.080 26 F CA -2.300 55.607 58.000 -0.155 0.000 1.187 26 F CB 0.747 39.553 39.000 -0.323 0.000 1.465 26 F HN 0.039 nan 8.300 nan 0.000 0.496 27 P HA -0.106 nan 4.420 nan 0.000 0.212 27 P C -0.167 176.925 177.300 -0.347 0.000 1.180 27 P CA 1.526 64.539 63.100 -0.145 0.000 0.906 27 P CB 0.143 31.826 31.700 -0.028 0.000 0.782 28 H N -3.183 115.947 119.070 0.100 0.000 2.379 28 H HA 0.205 4.761 4.556 0.000 0.000 0.229 28 H C 0.206 175.578 175.328 0.074 0.000 1.423 28 H CA -0.424 55.677 56.048 0.088 0.000 1.375 28 H CB -0.299 29.498 29.762 0.058 0.000 1.592 28 H HN -0.042 nan 8.280 nan 0.000 0.507 29 Y N 0.642 120.908 120.300 -0.058 0.000 2.165 29 Y HA -0.256 4.294 4.550 0.000 0.000 0.286 29 Y C 0.720 176.396 175.900 -0.372 0.000 1.155 29 Y CA 1.815 59.738 58.100 -0.295 0.000 1.164 29 Y CB -0.028 38.064 38.460 -0.614 0.000 0.978 29 Y HN 0.425 nan 8.280 nan 0.000 0.513 30 F N -1.620 118.328 119.950 -0.003 0.000 2.500 30 F HA 0.024 4.551 4.527 0.000 0.000 0.285 30 F C 2.582 178.364 175.800 -0.030 0.000 1.088 30 F CA 0.797 58.746 58.000 -0.084 0.000 1.432 30 F CB -1.057 37.929 39.000 -0.022 0.000 1.131 30 F HN -0.103 nan 8.300 nan 0.000 0.582 31 S N 0.210 116.037 115.700 0.211 0.000 2.368 31 S HA -0.211 4.259 4.470 0.000 0.000 0.225 31 S C 1.878 176.519 174.600 0.068 0.000 1.030 31 S CA 1.439 59.720 58.200 0.136 0.000 0.999 31 S CB -0.405 62.890 63.200 0.159 0.000 0.844 31 S HN 0.294 nan 8.310 nan 0.000 0.459 32 K N 1.011 121.453 120.400 0.070 0.000 2.242 32 K HA 0.257 4.577 4.320 0.000 0.000 0.200 32 K C 2.256 178.851 176.600 -0.009 0.000 1.050 32 K CA 0.589 56.890 56.287 0.024 0.000 0.981 32 K CB -0.467 32.062 32.500 0.049 0.000 0.795 32 K HN 0.380 nan 8.250 nan 0.000 0.477 33 G N 1.244 110.009 108.800 -0.058 0.000 2.464 33 G HA2 -0.228 3.732 3.960 0.000 0.000 0.214 33 G HA3 -0.228 3.732 3.960 0.000 0.000 0.214 33 G C 1.437 176.285 174.900 -0.086 0.000 1.218 33 G CA 0.931 45.944 45.100 -0.144 0.000 0.794 33 G HN 0.149 nan 8.290 nan 0.000 0.542 34 I N 1.872 122.418 120.570 -0.041 0.000 2.113 34 I HA -0.179 3.991 4.170 0.000 0.000 0.242 34 I C -0.074 176.040 176.117 -0.006 0.000 1.064 34 I CA 1.489 62.787 61.300 -0.003 0.000 1.320 34 I CB -0.921 37.101 38.000 0.037 0.000 1.028 34 I HN 0.187 nan 8.210 nan 0.000 0.406 35 P HA -0.161 nan 4.420 nan 0.000 0.216 35 P C 1.258 178.554 177.300 -0.007 0.000 1.150 35 P CA 1.512 64.610 63.100 -0.004 0.000 0.843 35 P CB -0.153 31.545 31.700 -0.004 0.000 0.787 36 N N -0.625 118.068 118.700 -0.013 0.000 2.106 36 N HA -0.112 4.628 4.740 0.000 0.000 0.188 36 N C 1.803 177.308 175.510 -0.009 0.000 1.029 36 N CA 1.138 54.182 53.050 -0.011 0.000 0.848 36 N CB -0.737 37.741 38.487 -0.014 0.000 1.007 36 N HN -0.030 nan 8.380 nan 0.000 0.423 37 V N 1.780 121.685 119.914 -0.015 0.000 2.343 37 V HA -0.171 3.949 4.120 0.000 0.000 0.247 37 V C 2.224 178.317 176.094 -0.002 0.000 1.051 37 V CA 1.350 63.644 62.300 -0.008 0.000 1.036 37 V CB -0.443 31.372 31.823 -0.013 0.000 0.654 37 V HN 0.206 nan 8.190 nan 0.000 0.451 38 L N -0.036 121.186 121.223 -0.003 0.000 2.042 38 L HA -0.146 4.194 4.340 0.000 0.000 0.210 38 L C 2.971 179.842 176.870 0.002 0.000 1.076 38 L CA 2.154 56.994 54.840 0.000 0.000 0.749 38 L CB -0.869 41.190 42.059 -0.001 0.000 0.893 38 L HN 0.302 nan 8.230 nan 0.000 0.432 39 R N 1.198 121.699 120.500 0.001 0.000 2.081 39 R HA -0.154 4.186 4.340 0.000 0.000 0.235 39 R C 2.308 178.610 176.300 0.004 0.000 1.131 39 R CA 1.747 57.848 56.100 0.002 0.000 0.960 39 R CB -0.124 30.177 30.300 0.000 0.000 0.856 39 R HN 0.480 nan 8.270 nan 0.000 0.436 40 R N -1.037 119.466 120.500 0.005 0.000 2.276 40 R HA 0.086 4.426 4.340 0.000 0.000 0.196 40 R C 1.484 177.791 176.300 0.012 0.000 0.961 40 R CA 0.886 56.991 56.100 0.008 0.000 1.024 40 R CB -0.164 30.141 30.300 0.009 0.000 0.940 40 R HN 0.019 nan 8.270 nan 0.000 0.480 41 T N 1.505 116.066 114.554 0.011 0.000 2.732 41 T HA -0.051 4.299 4.350 0.000 0.000 0.261 41 T C 1.819 176.528 174.700 0.015 0.000 1.040 41 T CA 1.120 63.228 62.100 0.015 0.000 1.145 41 T CB -0.153 68.722 68.868 0.012 0.000 0.866 41 T HN 0.242 nan 8.240 nan 0.000 0.427 42 R N 0.992 121.498 120.500 0.010 0.000 2.105 42 R HA -0.033 4.307 4.340 0.000 0.000 0.239 42 R C 2.464 178.770 176.300 0.009 0.000 1.135 42 R CA 1.360 57.466 56.100 0.009 0.000 0.967 42 R CB -0.425 29.879 30.300 0.006 0.000 0.861 42 R HN 0.389 nan 8.270 nan 0.000 0.442 43 A N -0.508 122.318 122.820 0.009 0.000 2.121 43 A HA -0.127 4.193 4.320 0.000 0.000 0.218 43 A C 2.095 179.685 177.584 0.010 0.000 1.154 43 A CA 1.308 53.349 52.037 0.008 0.000 0.679 43 A CB -0.436 18.569 19.000 0.008 0.000 0.795 43 A HN 0.715 nan 8.150 nan 0.000 0.458 44 C N -2.437 116.871 119.300 0.014 0.000 3.931 44 C HA 0.382 4.842 4.460 0.000 0.000 0.378 44 C C 2.110 177.113 174.990 0.022 0.000 1.554 44 C CA 0.203 59.230 59.018 0.016 0.000 1.926 44 C CB -1.262 26.490 27.740 0.021 0.000 2.837 44 C HN 0.537 nan 8.230 nan 0.000 0.701 45 I N 0.785 121.369 120.570 0.024 0.000 2.423 45 I HA -0.103 4.067 4.170 0.000 0.000 0.254 45 I C 2.126 178.258 176.117 0.025 0.000 1.151 45 I CA 1.519 62.838 61.300 0.031 0.000 1.421 45 I CB -0.636 37.381 38.000 0.028 0.000 1.079 45 I HN 0.188 nan 8.210 nan 0.000 0.431 46 L N 1.099 122.331 121.223 0.014 0.000 2.478 46 L HA 0.050 4.390 4.340 0.000 0.000 0.223 46 L C 2.345 179.213 176.870 -0.004 0.000 1.140 46 L CA 1.198 56.042 54.840 0.007 0.000 0.842 46 L CB -0.790 41.272 42.059 0.004 0.000 0.953 46 L HN 0.495 nan 8.230 nan 0.000 0.452 47 R N -1.689 118.808 120.500 -0.005 0.000 2.257 47 R HA 0.127 4.467 4.340 0.000 0.000 0.195 47 R C 1.932 178.205 176.300 -0.044 0.000 0.921 47 R CA 0.554 56.640 56.100 -0.023 0.000 1.069 47 R CB -0.210 30.080 30.300 -0.016 0.000 1.115 47 R HN 0.128 nan 8.270 nan 0.000 0.571 48 V N 1.583 121.489 119.914 -0.013 0.000 2.374 48 V HA 0.044 4.164 4.120 0.000 0.000 0.241 48 V C 2.529 178.621 176.094 -0.003 0.000 1.034 48 V CA 1.800 64.100 62.300 -0.000 0.000 1.037 48 V CB -0.628 31.256 31.823 0.101 0.000 0.682 48 V HN 0.270 nan 8.190 nan 0.000 0.463 49 A N 0.854 123.720 122.820 0.077 0.000 1.873 49 A HA -0.041 4.279 4.320 0.000 0.000 0.215 49 A C 0.472 178.104 177.584 0.080 0.000 1.186 49 A CA 1.722 53.843 52.037 0.139 0.000 0.616 49 A CB -1.898 17.172 19.000 0.117 0.000 0.823 49 A HN 0.520 nan 8.150 nan 0.000 0.442 50 P HA -0.099 nan 4.420 nan 0.000 0.218 50 P C -1.467 175.829 177.300 -0.007 0.000 1.146 50 P CA 1.377 64.487 63.100 0.016 0.000 0.813 50 P CB -0.668 31.031 31.700 -0.002 0.000 0.778 51 P HA -0.047 nan 4.420 nan 0.000 0.218 51 P C 1.090 178.377 177.300 -0.022 0.000 1.152 51 P CA 0.961 63.973 63.100 -0.146 0.000 0.826 51 P CB -0.302 31.182 31.700 -0.360 0.000 0.790 52 F N -0.838 119.188 119.950 0.127 0.000 2.163 52 F HA -0.095 4.432 4.527 0.000 0.000 0.297 52 F C 2.310 178.273 175.800 0.271 0.000 1.094 52 F CA 0.687 58.806 58.000 0.198 0.000 1.290 52 F CB -1.639 37.430 39.000 0.115 0.000 1.017 52 F HN -0.301 nan 8.300 nan 0.000 0.483 53 V N 0.084 120.206 119.914 0.347 0.000 2.407 53 V HA -0.298 3.822 4.120 0.000 0.000 0.248 53 V C 2.579 178.835 176.094 0.272 0.000 1.055 53 V CA 1.737 64.197 62.300 0.266 0.000 1.049 53 V CB -1.357 30.558 31.823 0.153 0.000 0.662 53 V HN 0.346 nan 8.190 nan 0.000 0.455 54 A N -0.401 122.548 122.820 0.216 0.000 1.930 54 A HA -0.204 4.116 4.320 0.000 0.000 0.217 54 A C 2.088 179.798 177.584 0.211 0.000 1.175 54 A CA 1.851 53.988 52.037 0.166 0.000 0.627 54 A CB -0.630 18.435 19.000 0.108 0.000 0.815 54 A HN 0.575 nan 8.150 nan 0.000 0.443 55 F N -0.746 119.315 119.950 0.185 0.000 2.113 55 F HA -0.180 4.347 4.527 0.000 0.000 0.297 55 F C 2.084 178.044 175.800 0.266 0.000 1.103 55 F CA 1.795 59.921 58.000 0.209 0.000 1.248 55 F CB -0.695 38.447 39.000 0.236 0.000 0.999 55 F HN 0.339 nan 8.300 nan 0.000 0.475 56 Y N 1.038 121.308 120.300 -0.051 0.000 2.151 56 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 56 Y C 1.978 177.868 175.900 -0.018 0.000 1.166 56 Y CA 2.273 60.323 58.100 -0.083 0.000 1.163 56 Y CB -0.597 37.927 38.460 0.106 0.000 0.974 56 Y HN 0.177 nan 8.280 nan 0.000 0.511 57 L N -1.416 119.824 121.223 0.029 0.000 2.056 57 L HA -0.196 4.144 4.340 0.000 0.000 0.207 57 L C 2.314 179.154 176.870 -0.050 0.000 1.078 57 L CA 1.035 55.861 54.840 -0.024 0.000 0.749 57 L CB -0.734 41.362 42.059 0.063 0.000 0.901 57 L HN 0.063 nan 8.230 nan 0.000 0.433 58 V N -1.077 118.811 119.914 -0.043 0.000 2.626 58 V HA -0.287 3.834 4.120 0.000 0.000 0.252 58 V C 2.123 178.203 176.094 -0.024 0.000 1.067 58 V CA 1.562 63.868 62.300 0.011 0.000 1.081 58 V CB -0.650 31.200 31.823 0.046 0.000 0.686 58 V HN 0.452 nan 8.190 nan 0.000 0.468 59 Y N 1.533 121.588 120.300 -0.409 0.000 2.206 59 Y HA -0.172 4.378 4.550 0.000 0.000 0.292 59 Y C 2.601 178.316 175.900 -0.308 0.000 1.123 59 Y CA 2.145 59.968 58.100 -0.462 0.000 1.142 59 Y CB -0.589 37.335 38.460 -0.893 0.000 1.006 59 Y HN 0.203 nan 8.280 nan 0.000 0.518 60 T N 0.173 114.383 114.554 -0.573 0.000 2.746 60 T HA -0.251 4.099 4.350 0.000 0.000 0.267 60 T C 1.358 175.876 174.700 -0.303 0.000 1.039 60 T CA 1.718 63.477 62.100 -0.569 0.000 1.142 60 T CB -0.846 67.694 68.868 -0.546 0.000 0.866 60 T HN 0.703 nan 8.240 nan 0.000 0.444 61 W N 1.978 123.102 121.300 -0.294 0.000 2.379 61 W HA 0.025 4.685 4.660 0.000 0.000 0.307 61 W C 2.465 178.886 176.519 -0.164 0.000 1.200 61 W CA 1.166 58.402 57.345 -0.181 0.000 1.297 61 W CB -0.809 28.578 29.460 -0.120 0.000 1.140 61 W HN 0.234 nan 8.180 nan 0.000 0.507 62 G N -0.415 108.345 108.800 -0.067 0.000 2.440 62 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 62 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 62 G C 1.394 176.101 174.900 -0.321 0.000 1.154 62 G CA 1.736 46.705 45.100 -0.218 0.000 0.767 62 G HN 0.304 nan 8.290 nan 0.000 0.552 63 T N 0.272 114.615 114.554 -0.353 0.000 2.777 63 T HA -0.107 4.243 4.350 0.000 0.000 0.266 63 T C 2.266 176.843 174.700 -0.204 0.000 1.040 63 T CA 1.354 63.289 62.100 -0.275 0.000 1.141 63 T CB -0.180 68.405 68.868 -0.472 0.000 0.868 63 T HN 0.252 nan 8.240 nan 0.000 0.444 64 Q N 0.679 120.290 119.800 -0.314 0.000 2.050 64 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 64 Q C 2.380 178.175 176.000 -0.342 0.000 0.980 64 Q CA 1.799 57.426 55.803 -0.293 0.000 0.840 64 Q CB -0.160 28.401 28.738 -0.296 0.000 0.898 64 Q HN 0.484 nan 8.270 nan 0.000 0.424 65 E N -0.157 119.705 120.200 -0.562 0.000 2.204 65 E HA -0.162 4.188 4.350 0.000 0.000 0.194 65 E C 1.634 178.067 176.600 -0.279 0.000 0.989 65 E CA 0.916 56.975 56.400 -0.568 0.000 0.824 65 E CB -0.517 28.504 29.700 -1.131 0.000 0.756 65 E HN 0.366 nan 8.360 nan 0.000 0.477 66 F N 1.403 121.147 119.950 -0.343 0.000 2.146 66 F HA -0.041 4.486 4.527 0.000 0.000 0.298 66 F C 1.797 177.499 175.800 -0.163 0.000 1.096 66 F CA 1.746 59.618 58.000 -0.214 0.000 1.275 66 F CB -0.152 38.741 39.000 -0.179 0.000 1.008 66 F HN 0.043 nan 8.300 nan 0.000 0.480 67 E N 0.283 120.280 120.200 -0.339 0.000 2.028 67 E HA -0.127 4.223 4.350 0.000 0.000 0.191 67 E C 0.484 176.904 176.600 -0.300 0.000 0.988 67 E CA 0.908 57.076 56.400 -0.387 0.000 0.799 67 E CB -0.234 29.337 29.700 -0.216 0.000 0.755 67 E HN 0.281 nan 8.360 nan 0.000 0.447 68 K N 1.490 121.754 120.400 -0.228 0.000 2.307 68 K HA 0.144 4.464 4.320 0.000 0.000 0.240 68 K C 0.367 176.867 176.600 -0.167 0.000 1.214 68 K CA 0.115 56.297 56.287 -0.177 0.000 1.149 68 K CB 0.727 33.141 32.500 -0.144 0.000 1.668 68 K HN 0.082 nan 8.250 nan 0.000 0.314 69 S N -0.449 115.146 115.700 -0.175 0.000 2.786 69 S HA 0.046 4.516 4.470 0.000 0.000 0.269 69 S C 1.365 175.894 174.600 -0.118 0.000 1.040 69 S CA -0.503 57.618 58.200 -0.131 0.000 1.099 69 S CB 0.066 63.194 63.200 -0.119 0.000 0.936 69 S HN 0.246 nan 8.310 nan 0.000 0.450 70 K N 1.582 121.887 120.400 -0.159 0.000 2.103 70 K HA 0.206 4.526 4.320 0.000 0.000 0.204 70 K C 0.462 177.002 176.600 -0.100 0.000 1.052 70 K CA 0.609 56.818 56.287 -0.130 0.000 0.945 70 K CB -0.025 32.373 32.500 -0.170 0.000 0.722 70 K HN 0.318 nan 8.250 nan 0.000 0.443 71 R N 2.102 122.538 120.500 -0.108 0.000 2.594 71 R HA 0.103 4.443 4.340 0.000 0.000 0.272 71 R C -0.264 175.998 176.300 -0.064 0.000 1.074 71 R CA 0.033 56.083 56.100 -0.082 0.000 1.105 71 R CB 0.393 30.641 30.300 -0.087 0.000 1.008 71 R HN -0.005 nan 8.270 nan 0.000 0.472 72 K N 1.751 122.121 120.400 -0.050 0.000 2.535 72 K HA 0.173 4.493 4.320 0.000 0.000 0.251 72 K C -0.608 175.972 176.600 -0.032 0.000 0.942 72 K CA -0.776 55.488 56.287 -0.039 0.000 0.798 72 K CB 1.727 34.207 32.500 -0.033 0.000 1.267 72 K HN 0.400 nan 8.250 nan 0.000 0.434 73 N N 1.406 120.089 118.700 -0.028 0.000 2.106 73 N HA 0.027 4.767 4.740 0.000 0.000 0.188 73 N C -1.314 174.184 175.510 -0.019 0.000 1.029 73 N CA 1.080 54.116 53.050 -0.023 0.000 0.848 73 N CB -0.560 37.914 38.487 -0.021 0.000 1.007 73 N HN 0.598 nan 8.380 nan 0.000 0.423 74 P HA 0.340 nan 4.420 nan 0.000 0.280 74 P C -0.884 176.408 177.300 -0.015 0.000 1.272 74 P CA -0.530 62.562 63.100 -0.014 0.000 0.819 74 P CB 0.829 32.522 31.700 -0.012 0.000 1.122 75 A N 0.000 122.812 122.820 -0.013 0.000 2.254 75 A HA 0.000 4.320 4.320 0.000 0.000 0.244 75 A CA 0.000 52.029 52.037 -0.012 0.000 0.836 75 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 75 A HN 0.000 nan 8.150 nan 0.000 0.486