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 1pp9_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 0.000 174.884 174.900 -0.027 0.000 0.000 1 G CA 0.000 nan 45.100 nan 0.000 0.000 2 R N 0.601 121.075 120.500 -0.044 0.000 2.265 2 R HA 0.462 4.802 4.340 0.000 0.000 0.328 2 R C -0.551 175.690 176.300 -0.098 0.000 0.969 2 R CA -0.587 55.471 56.100 -0.070 0.000 0.832 2 R CB 1.909 32.148 30.300 -0.101 0.000 1.139 2 R HN 0.659 nan 8.270 nan 0.000 0.457 3 Q N 3.191 122.955 119.800 -0.061 0.000 2.375 3 Q HA 0.308 4.648 4.340 0.000 0.000 0.271 3 Q C -1.142 174.806 176.000 -0.088 0.000 1.074 3 Q CA -0.796 54.973 55.803 -0.056 0.000 0.808 3 Q CB 1.322 30.097 28.738 0.062 0.000 1.327 3 Q HN 0.366 nan 8.270 nan 0.000 0.441 4 F N 1.888 121.832 119.950 -0.010 0.000 2.608 4 F HA 0.262 4.789 4.527 0.000 0.000 0.380 4 F C 1.604 177.349 175.800 -0.092 0.000 1.083 4 F CA 2.259 60.238 58.000 -0.036 0.000 1.266 4 F CB 0.896 39.874 39.000 -0.036 0.000 1.076 4 F HN 0.907 nan 8.300 nan 0.000 0.574 5 G N 2.052 110.885 108.800 0.055 0.000 2.278 5 G HA2 -0.266 3.695 3.960 0.000 0.000 0.210 5 G HA3 -0.266 3.695 3.960 0.000 0.000 0.210 5 G C 0.353 175.109 174.900 -0.241 0.000 1.000 5 G CA -0.083 44.934 45.100 -0.138 0.000 0.635 5 G HN 0.773 nan 8.290 nan 0.000 0.495 6 H N 0.019 119.094 119.070 0.009 0.000 2.750 6 H HA 0.497 5.053 4.556 0.000 0.000 0.252 6 H C 2.002 177.307 175.328 -0.038 0.000 1.176 6 H CA -0.379 55.660 56.048 -0.015 0.000 0.987 6 H CB 0.403 30.153 29.762 -0.020 0.000 1.810 6 H HN 0.298 nan 8.280 nan 0.000 0.630 7 L N -0.733 120.518 121.223 0.047 0.000 2.071 7 L HA 0.112 4.452 4.340 0.000 0.000 0.201 7 L C 1.028 177.902 176.870 0.006 0.000 1.076 7 L CA 1.021 55.855 54.840 -0.009 0.000 0.755 7 L CB 0.289 42.310 42.059 -0.062 0.000 0.915 7 L HN 0.160 nan 8.230 nan 0.000 0.445 8 T N -2.089 112.474 114.554 0.014 0.000 2.661 8 T HA 0.256 4.606 4.350 0.000 0.000 0.305 8 T C -1.596 173.108 174.700 0.008 0.000 1.441 8 T CA -0.740 61.366 62.100 0.009 0.000 0.999 8 T CB 1.542 70.410 68.868 -0.000 0.000 1.650 8 T HN 0.058 nan 8.240 nan 0.000 0.489 9 R N 1.764 122.263 120.500 -0.001 0.000 2.265 9 R HA 0.714 5.054 4.340 0.000 0.000 0.319 9 R C -1.599 174.685 176.300 -0.026 0.000 1.006 9 R CA -0.369 55.723 56.100 -0.013 0.000 0.880 9 R CB 0.645 30.938 30.300 -0.013 0.000 1.077 9 R HN 0.416 nan 8.270 nan 0.000 0.454 10 V N 5.420 125.307 119.914 -0.044 0.000 2.638 10 V HA 0.547 4.668 4.120 0.000 0.000 0.306 10 V C -0.512 175.505 176.094 -0.127 0.000 1.052 10 V CA -0.856 61.407 62.300 -0.062 0.000 0.885 10 V CB 2.077 33.877 31.823 -0.039 0.000 0.999 10 V HN 0.823 nan 8.190 nan 0.000 0.424 11 R N 2.854 123.238 120.500 -0.194 0.000 2.673 11 R HA 0.593 4.933 4.340 0.000 0.000 0.281 11 R C -0.515 175.526 176.300 -0.432 0.000 0.991 11 R CA -0.884 54.935 56.100 -0.469 0.000 0.896 11 R CB 1.469 31.329 30.300 -0.733 0.000 1.201 11 R HN 0.937 nan 8.270 nan 0.000 0.457 12 H N -1.459 117.605 119.070 -0.009 0.000 2.862 12 H HA -0.117 4.439 4.556 0.000 0.000 0.290 12 H C -0.786 174.534 175.328 -0.015 0.000 1.211 12 H CA 0.385 56.427 56.048 -0.010 0.000 1.140 12 H CB -1.901 27.859 29.762 -0.003 0.000 1.341 12 H HN 0.168 nan 8.280 nan 0.000 0.392 13 V N 1.785 121.712 119.914 0.021 0.000 2.448 13 V HA 0.445 4.565 4.120 0.000 0.000 0.295 13 V C 0.922 176.986 176.094 -0.051 0.000 1.025 13 V CA -0.574 61.725 62.300 -0.001 0.000 0.859 13 V CB 2.452 34.267 31.823 -0.013 0.000 0.988 13 V HN 0.181 nan 8.190 nan 0.000 0.431 14 I N 3.541 124.063 120.570 -0.081 0.000 2.412 14 I HA 0.546 4.716 4.170 0.000 0.000 0.296 14 I C -0.017 175.921 176.117 -0.298 0.000 0.987 14 I CA -0.181 60.984 61.300 -0.224 0.000 1.180 14 I CB 2.208 40.037 38.000 -0.284 0.000 1.340 14 I HN 0.511 nan 8.210 nan 0.000 0.455 15 T N 4.861 119.188 114.554 -0.378 0.000 2.841 15 T HA 0.513 4.863 4.350 0.000 0.000 0.285 15 T C -1.054 173.433 174.700 -0.356 0.000 0.991 15 T CA -0.505 61.435 62.100 -0.265 0.000 0.966 15 T CB 0.696 69.492 68.868 -0.120 0.000 0.962 15 T HN 0.167 nan 8.240 nan 0.000 0.438 16 Y N 1.073 121.372 120.300 -0.002 0.000 2.352 16 Y HA 0.669 5.219 4.550 0.000 0.000 0.339 16 Y C 0.689 176.585 175.900 -0.007 0.000 0.992 16 Y CA -0.783 57.316 58.100 -0.003 0.000 1.100 16 Y CB 1.743 40.203 38.460 0.000 0.000 1.192 16 Y HN 0.536 nan 8.280 nan 0.000 0.458 17 S N 3.047 118.824 115.700 0.128 0.000 2.595 17 S HA 0.669 5.139 4.470 0.000 0.000 0.281 17 S C -1.246 173.387 174.600 0.053 0.000 1.117 17 S CA -0.902 57.337 58.200 0.066 0.000 0.873 17 S CB 1.688 64.901 63.200 0.022 0.000 1.108 17 S HN 0.476 nan 8.310 nan 0.000 0.477 18 L N 1.501 122.742 121.223 0.030 0.000 2.342 18 L HA 0.572 4.912 4.340 0.000 0.000 0.271 18 L C 0.438 177.315 176.870 0.012 0.000 1.008 18 L CA -0.679 54.175 54.840 0.024 0.000 0.818 18 L CB 2.070 44.139 42.059 0.015 0.000 1.296 18 L HN 0.741 nan 8.230 nan 0.000 0.427 19 S N 2.981 118.700 115.700 0.031 0.000 2.562 19 S HA 0.169 4.639 4.470 0.000 0.000 0.281 19 S C -1.332 173.265 174.600 -0.006 0.000 1.333 19 S CA -0.971 57.256 58.200 0.044 0.000 1.052 19 S CB 0.843 64.114 63.200 0.119 0.000 0.884 19 S HN 0.495 nan 8.310 nan 0.000 0.506 20 P HA -0.065 nan 4.420 nan 0.000 0.222 20 P C 0.830 177.958 177.300 -0.288 0.000 1.147 20 P CA 1.098 64.056 63.100 -0.237 0.000 0.790 20 P CB -0.102 31.382 31.700 -0.361 0.000 0.780 21 F N 0.755 120.693 119.950 -0.021 0.000 2.558 21 F HA 0.026 4.553 4.527 0.000 0.000 0.298 21 F C 2.228 178.019 175.800 -0.014 0.000 1.119 21 F CA 0.832 58.822 58.000 -0.016 0.000 1.451 21 F CB -0.463 38.529 39.000 -0.013 0.000 1.091 21 F HN -0.089 nan 8.300 nan 0.000 0.563 22 E N 0.325 120.596 120.200 0.118 0.000 2.474 22 E HA 0.020 4.370 4.350 0.000 0.000 0.194 22 E C 0.543 177.159 176.600 0.026 0.000 1.041 22 E CA 0.164 56.606 56.400 0.070 0.000 0.874 22 E CB 0.073 29.806 29.700 0.057 0.000 0.914 22 E HN 0.546 nan 8.360 nan 0.000 0.498 23 Q N 0.044 119.841 119.800 -0.005 0.000 2.496 23 Q HA 0.515 4.855 4.340 0.000 0.000 0.286 23 Q C -0.402 175.569 176.000 -0.048 0.000 1.103 23 Q CA -0.973 54.813 55.803 -0.028 0.000 0.813 23 Q CB 1.597 30.311 28.738 -0.040 0.000 1.444 23 Q HN -0.200 nan 8.270 nan 0.000 0.443 24 R N -0.177 120.293 120.500 -0.050 0.000 2.490 24 R HA 0.418 4.758 4.340 0.000 0.000 0.278 24 R C 0.364 176.600 176.300 -0.108 0.000 1.069 24 R CA 0.370 56.440 56.100 -0.050 0.000 1.080 24 R CB 0.997 31.276 30.300 -0.035 0.000 1.030 24 R HN 0.856 nan 8.270 nan 0.000 0.491 25 A N 2.294 125.028 122.820 -0.144 0.000 2.081 25 A HA 0.078 4.398 4.320 0.000 0.000 0.214 25 A C 0.420 177.608 177.584 -0.659 0.000 1.158 25 A CA 0.630 52.430 52.037 -0.394 0.000 0.724 25 A CB 0.192 18.917 19.000 -0.459 0.000 0.826 25 A HN 0.591 nan 8.150 nan 0.000 0.463 26 F N 1.011 120.898 119.950 -0.104 0.000 2.597 26 F HA 0.270 4.797 4.527 0.000 0.000 0.336 26 F C -2.339 173.429 175.800 -0.052 0.000 1.432 26 F CA -2.506 55.436 58.000 -0.097 0.000 1.120 26 F CB 0.848 39.700 39.000 -0.245 0.000 1.253 26 F HN 0.039 nan 8.300 nan 0.000 0.546 27 P HA 0.037 nan 4.420 nan 0.000 0.271 27 P C -0.365 176.932 177.300 -0.005 0.000 1.226 27 P CA 0.407 63.453 63.100 -0.090 0.000 0.765 27 P CB 0.234 31.873 31.700 -0.100 0.000 0.835 28 H N -0.128 119.005 119.070 0.105 0.000 2.655 28 H HA -0.254 4.302 4.556 0.000 0.000 0.313 28 H C 0.713 176.092 175.328 0.085 0.000 1.141 28 H CA 0.299 56.403 56.048 0.093 0.000 1.138 28 H CB -2.149 27.646 29.762 0.056 0.000 1.446 28 H HN 0.450 nan 8.280 nan 0.000 0.415 29 Y N 0.062 120.374 120.300 0.020 0.000 2.040 29 Y HA -0.318 4.232 4.550 0.000 0.000 0.275 29 Y C 1.756 177.531 175.900 -0.208 0.000 1.171 29 Y CA 2.370 60.381 58.100 -0.149 0.000 1.123 29 Y CB -0.329 37.911 38.460 -0.366 0.000 0.963 29 Y HN 0.311 nan 8.280 nan 0.000 0.493 30 F N -0.687 119.330 119.950 0.111 0.000 2.220 30 F HA -0.050 4.477 4.527 0.000 0.000 0.290 30 F C 2.837 178.643 175.800 0.010 0.000 1.080 30 F CA 1.138 59.141 58.000 0.004 0.000 1.318 30 F CB -1.345 37.700 39.000 0.075 0.000 1.063 30 F HN 0.060 nan 8.300 nan 0.000 0.498 31 S N -0.026 115.825 115.700 0.252 0.000 2.387 31 S HA -0.224 4.246 4.470 0.000 0.000 0.230 31 S C 1.749 176.386 174.600 0.062 0.000 1.035 31 S CA 1.537 59.823 58.200 0.144 0.000 1.014 31 S CB -0.445 62.844 63.200 0.148 0.000 0.836 31 S HN 0.426 nan 8.310 nan 0.000 0.466 32 K N 0.167 120.603 120.400 0.060 0.000 2.399 32 K HA 0.270 4.590 4.320 0.000 0.000 0.196 32 K C 2.317 178.902 176.600 -0.026 0.000 1.103 32 K CA 0.439 56.731 56.287 0.008 0.000 0.986 32 K CB -0.118 32.393 32.500 0.018 0.000 0.952 32 K HN 0.396 nan 8.250 nan 0.000 0.541 33 G N 2.209 110.961 108.800 -0.079 0.000 2.421 33 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 33 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 33 G C 1.404 176.243 174.900 -0.102 0.000 1.171 33 G CA 0.590 45.586 45.100 -0.173 0.000 0.775 33 G HN 0.004 nan 8.290 nan 0.000 0.543 34 I N 2.060 122.606 120.570 -0.040 0.000 2.127 34 I HA -0.098 4.072 4.170 0.000 0.000 0.241 34 I C 0.042 176.155 176.117 -0.007 0.000 1.075 34 I CA 1.139 62.440 61.300 0.002 0.000 1.334 34 I CB -2.272 35.758 38.000 0.050 0.000 1.040 34 I HN 0.121 nan 8.210 nan 0.000 0.405 35 P HA -0.151 nan 4.420 nan 0.000 0.216 35 P C 1.534 178.826 177.300 -0.014 0.000 1.153 35 P CA 1.632 64.727 63.100 -0.008 0.000 0.858 35 P CB -0.062 31.632 31.700 -0.009 0.000 0.789 36 N N -1.034 117.652 118.700 -0.022 0.000 2.188 36 N HA -0.108 4.632 4.740 0.000 0.000 0.184 36 N C 1.505 177.002 175.510 -0.021 0.000 1.018 36 N CA 0.828 53.864 53.050 -0.023 0.000 0.858 36 N CB -0.802 37.667 38.487 -0.030 0.000 0.989 36 N HN -0.151 nan 8.380 nan 0.000 0.426 37 V N 0.926 120.823 119.914 -0.027 0.000 2.295 37 V HA -0.195 3.925 4.120 0.000 0.000 0.246 37 V C 2.287 178.375 176.094 -0.011 0.000 1.049 37 V CA 1.286 63.573 62.300 -0.020 0.000 1.024 37 V CB -0.568 31.242 31.823 -0.022 0.000 0.648 37 V HN 0.330 nan 8.190 nan 0.000 0.447 38 L N -0.350 120.868 121.223 -0.008 0.000 2.042 38 L HA -0.233 4.107 4.340 0.000 0.000 0.210 38 L C 2.740 179.608 176.870 -0.004 0.000 1.076 38 L CA 2.087 56.925 54.840 -0.004 0.000 0.749 38 L CB -0.704 41.353 42.059 -0.003 0.000 0.893 38 L HN 0.288 nan 8.230 nan 0.000 0.432 39 R N 0.572 121.069 120.500 -0.005 0.000 2.070 39 R HA -0.178 4.162 4.340 0.000 0.000 0.233 39 R C 2.517 178.816 176.300 -0.002 0.000 1.137 39 R CA 1.620 57.718 56.100 -0.004 0.000 0.945 39 R CB -0.095 30.202 30.300 -0.005 0.000 0.845 39 R HN 0.263 nan 8.270 nan 0.000 0.430 40 R N -0.615 119.883 120.500 -0.004 0.000 2.081 40 R HA -0.079 4.261 4.340 0.000 0.000 0.235 40 R C 2.338 178.639 176.300 0.001 0.000 1.131 40 R CA 2.065 58.165 56.100 -0.001 0.000 0.960 40 R CB -0.458 29.839 30.300 -0.004 0.000 0.856 40 R HN 0.283 nan 8.270 nan 0.000 0.436 41 T N 0.573 115.127 114.554 -0.000 0.000 2.708 41 T HA -0.124 4.226 4.350 0.000 0.000 0.266 41 T C 1.792 176.495 174.700 0.006 0.000 1.037 41 T CA 1.285 63.386 62.100 0.002 0.000 1.146 41 T CB -0.122 68.746 68.868 -0.001 0.000 0.865 41 T HN 0.277 nan 8.240 nan 0.000 0.435 42 R N 0.907 121.410 120.500 0.004 0.000 2.075 42 R HA 0.084 4.424 4.340 0.000 0.000 0.232 42 R C 2.823 179.129 176.300 0.009 0.000 1.126 42 R CA 1.174 57.278 56.100 0.006 0.000 0.963 42 R CB -0.468 29.835 30.300 0.004 0.000 0.858 42 R HN 0.349 nan 8.270 nan 0.000 0.435 43 A N 0.769 123.593 122.820 0.007 0.000 2.024 43 A HA -0.201 4.119 4.320 0.000 0.000 0.220 43 A C 2.398 179.990 177.584 0.013 0.000 1.164 43 A CA 1.693 53.736 52.037 0.009 0.000 0.643 43 A CB -0.658 18.346 19.000 0.007 0.000 0.806 43 A HN 0.689 nan 8.150 nan 0.000 0.451 44 C N -3.096 116.214 119.300 0.015 0.000 2.609 44 C HA 0.343 4.803 4.460 0.000 0.000 0.305 44 C C 2.150 177.159 174.990 0.031 0.000 1.319 44 C CA 0.107 59.138 59.018 0.022 0.000 1.793 44 C CB -0.891 26.863 27.740 0.023 0.000 2.260 44 C HN 0.418 nan 8.230 nan 0.000 0.535 45 I N 2.042 122.629 120.570 0.028 0.000 2.147 45 I HA -0.230 3.940 4.170 0.000 0.000 0.245 45 I C 2.325 178.469 176.117 0.044 0.000 1.059 45 I CA 1.891 63.213 61.300 0.036 0.000 1.320 45 I CB -0.883 37.132 38.000 0.026 0.000 1.021 45 I HN 0.338 nan 8.210 nan 0.000 0.415 46 L N -0.199 121.045 121.223 0.033 0.000 2.275 46 L HA -0.164 4.176 4.340 0.000 0.000 0.215 46 L C 2.460 179.351 176.870 0.035 0.000 1.119 46 L CA 1.476 56.335 54.840 0.032 0.000 0.790 46 L CB -0.530 41.542 42.059 0.022 0.000 0.919 46 L HN 0.167 nan 8.230 nan 0.000 0.443 47 R N -2.319 118.204 120.500 0.038 0.000 2.156 47 R HA 0.075 4.416 4.340 0.000 0.000 0.207 47 R C 2.026 178.362 176.300 0.059 0.000 1.040 47 R CA 0.571 56.693 56.100 0.037 0.000 1.013 47 R CB -0.293 30.026 30.300 0.030 0.000 0.931 47 R HN 0.073 nan 8.270 nan 0.000 0.465 48 V N 0.429 120.396 119.914 0.089 0.000 2.374 48 V HA 0.011 4.131 4.120 0.000 0.000 0.241 48 V C 2.227 178.478 176.094 0.261 0.000 1.034 48 V CA 1.708 64.108 62.300 0.166 0.000 1.037 48 V CB -0.609 31.303 31.823 0.149 0.000 0.682 48 V HN 0.341 nan 8.190 nan 0.000 0.463 49 A N 0.824 123.763 122.820 0.197 0.000 1.877 49 A HA -0.114 4.206 4.320 0.000 0.000 0.216 49 A C 0.542 178.243 177.584 0.194 0.000 1.186 49 A CA 2.095 54.266 52.037 0.224 0.000 0.620 49 A CB -1.974 17.100 19.000 0.123 0.000 0.822 49 A HN 0.511 nan 8.150 nan 0.000 0.443 50 P HA -0.178 nan 4.420 nan 0.000 0.217 50 P C -1.408 175.918 177.300 0.043 0.000 1.162 50 P CA 2.367 65.508 63.100 0.069 0.000 0.901 50 P CB -0.953 30.769 31.700 0.036 0.000 0.793 51 P HA -0.150 nan 4.420 nan 0.000 0.218 51 P C 1.128 178.319 177.300 -0.181 0.000 1.148 51 P CA 1.304 64.296 63.100 -0.180 0.000 0.822 51 P CB -0.541 30.941 31.700 -0.364 0.000 0.784 52 F N -1.512 118.511 119.950 0.121 0.000 2.367 52 F HA -0.068 4.459 4.527 0.000 0.000 0.298 52 F C 2.252 178.210 175.800 0.262 0.000 1.094 52 F CA 0.722 58.831 58.000 0.181 0.000 1.409 52 F CB -1.276 37.781 39.000 0.095 0.000 1.064 52 F HN -0.268 nan 8.300 nan 0.000 0.528 53 V N -0.239 119.861 119.914 0.310 0.000 2.379 53 V HA -0.239 3.881 4.120 0.000 0.000 0.245 53 V C 2.569 178.821 176.094 0.264 0.000 1.044 53 V CA 1.622 64.078 62.300 0.260 0.000 1.036 53 V CB -1.177 30.741 31.823 0.157 0.000 0.664 53 V HN 0.321 nan 8.190 nan 0.000 0.453 54 A N -0.058 122.873 122.820 0.185 0.000 1.877 54 A HA -0.260 4.060 4.320 0.000 0.000 0.216 54 A C 2.117 179.803 177.584 0.170 0.000 1.186 54 A CA 2.111 54.228 52.037 0.133 0.000 0.620 54 A CB -0.764 18.278 19.000 0.071 0.000 0.822 54 A HN 0.554 nan 8.150 nan 0.000 0.443 55 F N -0.609 119.412 119.950 0.118 0.000 2.095 55 F HA -0.253 4.274 4.527 0.000 0.000 0.298 55 F C 2.110 178.051 175.800 0.234 0.000 1.104 55 F CA 2.042 60.133 58.000 0.152 0.000 1.232 55 F CB -0.743 38.354 39.000 0.163 0.000 0.987 55 F HN 0.370 nan 8.300 nan 0.000 0.475 56 Y N 0.877 121.186 120.300 0.014 0.000 2.128 56 Y HA -0.242 4.308 4.550 0.000 0.000 0.284 56 Y C 2.086 177.982 175.900 -0.006 0.000 1.154 56 Y CA 2.235 60.316 58.100 -0.033 0.000 1.149 56 Y CB -0.619 37.923 38.460 0.136 0.000 0.976 56 Y HN 0.153 nan 8.280 nan 0.000 0.505 57 L N -1.357 119.903 121.223 0.063 0.000 2.017 57 L HA -0.221 4.119 4.340 0.000 0.000 0.208 57 L C 2.371 179.216 176.870 -0.042 0.000 1.073 57 L CA 1.244 56.088 54.840 0.005 0.000 0.745 57 L CB -0.956 41.156 42.059 0.089 0.000 0.894 57 L HN 0.093 nan 8.230 nan 0.000 0.432 58 V N -0.826 119.063 119.914 -0.043 0.000 2.407 58 V HA -0.328 3.792 4.120 0.000 0.000 0.248 58 V C 2.259 178.319 176.094 -0.057 0.000 1.055 58 V CA 1.880 64.181 62.300 0.001 0.000 1.049 58 V CB -0.683 31.142 31.823 0.004 0.000 0.662 58 V HN 0.414 nan 8.190 nan 0.000 0.455 59 Y N 2.130 122.183 120.300 -0.412 0.000 2.114 59 Y HA -0.301 4.249 4.550 0.000 0.000 0.284 59 Y C 2.896 178.604 175.900 -0.320 0.000 1.143 59 Y CA 2.494 60.311 58.100 -0.472 0.000 1.135 59 Y CB -0.761 37.186 38.460 -0.855 0.000 0.980 59 Y HN 0.423 nan 8.280 nan 0.000 0.499 60 T N -2.499 111.747 114.554 -0.513 0.000 2.821 60 T HA -0.280 4.070 4.350 0.000 0.000 0.267 60 T C 1.706 176.227 174.700 -0.299 0.000 1.046 60 T CA 1.323 63.132 62.100 -0.485 0.000 1.139 60 T CB -1.261 67.350 68.868 -0.430 0.000 0.871 60 T HN 0.670 nan 8.240 nan 0.000 0.454 61 W N 2.384 123.514 121.300 -0.283 0.000 2.355 61 W HA 0.136 4.796 4.660 0.000 0.000 0.309 61 W C 2.519 178.937 176.519 -0.168 0.000 1.206 61 W CA 1.387 58.626 57.345 -0.177 0.000 1.284 61 W CB -0.726 28.660 29.460 -0.123 0.000 1.145 61 W HN 0.301 nan 8.180 nan 0.000 0.502 62 G N -0.694 108.016 108.800 -0.150 0.000 2.418 62 G HA2 -0.245 3.716 3.960 0.000 0.000 0.217 62 G HA3 -0.245 3.716 3.960 0.000 0.000 0.217 62 G C 1.402 176.064 174.900 -0.396 0.000 1.158 62 G CA 1.619 46.524 45.100 -0.326 0.000 0.771 62 G HN 0.294 nan 8.290 nan 0.000 0.545 63 T N 0.934 115.232 114.554 -0.426 0.000 2.746 63 T HA -0.108 4.242 4.350 0.000 0.000 0.267 63 T C 2.478 177.035 174.700 -0.240 0.000 1.039 63 T CA 1.475 63.370 62.100 -0.341 0.000 1.142 63 T CB -0.184 68.368 68.868 -0.527 0.000 0.866 63 T HN 0.364 nan 8.240 nan 0.000 0.444 64 Q N 0.493 120.092 119.800 -0.335 0.000 2.046 64 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 64 Q C 2.444 178.243 176.000 -0.335 0.000 0.975 64 Q CA 1.343 56.973 55.803 -0.288 0.000 0.836 64 Q CB -0.227 28.343 28.738 -0.281 0.000 0.896 64 Q HN 0.406 nan 8.270 nan 0.000 0.428 65 E N 0.861 120.726 120.200 -0.557 0.000 2.118 65 E HA -0.202 4.148 4.350 0.000 0.000 0.195 65 E C 1.501 177.929 176.600 -0.286 0.000 0.992 65 E CA 1.007 57.070 56.400 -0.561 0.000 0.804 65 E CB -0.306 28.753 29.700 -1.070 0.000 0.741 65 E HN 0.318 nan 8.360 nan 0.000 0.458 66 F N 1.527 121.266 119.950 -0.352 0.000 2.113 66 F HA -0.101 4.426 4.527 0.000 0.000 0.297 66 F C 1.925 177.623 175.800 -0.171 0.000 1.103 66 F CA 1.791 59.656 58.000 -0.224 0.000 1.248 66 F CB -0.248 38.635 39.000 -0.196 0.000 0.999 66 F HN 0.019 nan 8.300 nan 0.000 0.475 67 E N 0.836 120.858 120.200 -0.297 0.000 2.031 67 E HA -0.234 4.116 4.350 0.000 0.000 0.193 67 E C 2.134 178.553 176.600 -0.301 0.000 0.994 67 E CA 1.560 57.756 56.400 -0.339 0.000 0.800 67 E CB -0.602 28.997 29.700 -0.168 0.000 0.752 67 E HN 0.483 nan 8.360 nan 0.000 0.447 68 K N 1.154 121.415 120.400 -0.232 0.000 2.074 68 K HA -0.141 4.179 4.320 0.000 0.000 0.209 68 K C 2.392 178.878 176.600 -0.189 0.000 1.048 68 K CA 1.759 57.936 56.287 -0.184 0.000 0.926 68 K CB -0.309 32.093 32.500 -0.164 0.000 0.713 68 K HN 0.120 nan 8.250 nan 0.000 0.444 69 S N 0.916 116.478 115.700 -0.229 0.000 2.507 69 S HA -0.066 4.404 4.470 0.000 0.000 0.235 69 S C 1.408 175.869 174.600 -0.231 0.000 0.988 69 S CA 0.823 58.904 58.200 -0.198 0.000 0.944 69 S CB -0.018 63.079 63.200 -0.171 0.000 0.762 69 S HN 0.215 nan 8.310 nan 0.000 0.526 70 K N 0.946 121.157 120.400 -0.315 0.000 2.404 70 K HA 0.174 4.494 4.320 0.000 0.000 0.194 70 K C 0.566 177.058 176.600 -0.180 0.000 1.023 70 K CA -0.088 56.029 56.287 -0.283 0.000 1.094 70 K CB 0.291 32.546 32.500 -0.409 0.000 0.841 70 K HN 0.597 nan 8.250 nan 0.000 0.523 71 R N -0.393 120.016 120.500 -0.150 0.000 2.902 71 R HA 0.370 4.711 4.340 0.000 0.000 0.258 71 R C 0.291 176.543 176.300 -0.080 0.000 1.071 71 R CA -0.943 55.094 56.100 -0.106 0.000 1.024 71 R CB 0.809 31.050 30.300 -0.098 0.000 1.184 71 R HN -0.267 nan 8.270 nan 0.000 0.492 72 K N 0.398 120.760 120.400 -0.062 0.000 2.009 72 K HA -0.183 4.137 4.320 0.000 0.000 0.210 72 K C 0.530 177.103 176.600 -0.045 0.000 1.049 72 K CA 1.782 58.040 56.287 -0.048 0.000 0.929 72 K CB -0.164 32.313 32.500 -0.039 0.000 0.714 72 K HN 0.567 nan 8.250 nan 0.000 0.440 73 N N 1.254 119.927 118.700 -0.045 0.000 2.696 73 N HA 0.196 4.936 4.740 0.000 0.000 0.246 73 N C -2.787 172.694 175.510 -0.047 0.000 1.057 73 N CA -1.510 51.516 53.050 -0.040 0.000 0.867 73 N CB 1.074 39.542 38.487 -0.031 0.000 1.141 73 N HN -0.156 nan 8.380 nan 0.000 0.517 74 P HA 0.217 nan 4.420 nan 0.000 0.265 74 P C -0.943 176.328 177.300 -0.047 0.000 1.222 74 P CA 0.089 63.152 63.100 -0.062 0.000 0.767 74 P CB 1.046 32.706 31.700 -0.067 0.000 0.801 75 A N 0.000 122.791 122.820 -0.049 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