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 1fe4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPKHEFSVDM TCGGCAEAVS RVLNKLGGVK YDIDLPNKKV CIESEHSMDT DATA SEQUENCE LLATLKKTGK TVSYLGLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 P HA 0.066 nan 4.420 nan 0.000 0.266 2 P C -1.336 175.967 177.300 0.005 0.000 1.195 2 P CA 0.488 63.584 63.100 -0.006 0.000 0.768 2 P CB 0.450 32.155 31.700 0.008 0.000 0.838 3 K N 3.278 123.627 120.400 -0.085 0.000 2.316 3 K HA 0.245 4.565 4.320 0.000 0.000 0.267 3 K C -0.847 175.675 176.600 -0.129 0.000 1.025 3 K CA -0.579 55.696 56.287 -0.020 0.000 0.896 3 K CB 0.203 32.697 32.500 -0.011 0.000 1.124 3 K HN 0.533 nan 8.250 nan 0.000 0.451 4 H N 1.761 120.873 119.070 0.070 0.000 2.467 4 H HA 0.247 4.803 4.556 0.000 0.000 0.331 4 H C -0.708 174.535 175.328 -0.143 0.000 1.120 4 H CA -0.324 55.701 56.048 -0.038 0.000 1.270 4 H CB 1.307 31.168 29.762 0.166 0.000 1.466 4 H HN 0.489 nan 8.280 nan 0.000 0.504 5 E N 2.576 122.535 120.200 -0.400 0.000 2.199 5 E HA 0.377 4.727 4.350 0.000 0.000 0.265 5 E C -1.064 175.199 176.600 -0.561 0.000 0.882 5 E CA -0.512 55.705 56.400 -0.306 0.000 0.759 5 E CB 1.640 31.188 29.700 -0.254 0.000 1.148 5 E HN 0.312 nan 8.360 nan 0.000 0.412 6 F N 0.440 120.351 119.950 -0.065 0.000 2.593 6 F HA 0.432 4.959 4.527 0.000 0.000 0.320 6 F C 0.348 176.137 175.800 -0.017 0.000 1.060 6 F CA -1.034 56.951 58.000 -0.026 0.000 0.940 6 F CB 2.133 41.157 39.000 0.040 0.000 1.268 6 F HN 0.233 nan 8.300 nan 0.000 0.475 7 S N 1.221 117.047 115.700 0.209 0.000 2.437 7 S HA 0.806 5.276 4.470 0.000 0.000 0.305 7 S C -1.438 173.230 174.600 0.113 0.000 1.109 7 S CA -0.409 57.860 58.200 0.114 0.000 1.099 7 S CB 0.726 63.969 63.200 0.072 0.000 1.004 7 S HN 0.422 nan 8.310 nan 0.000 0.475 8 V N 4.607 124.561 119.914 0.066 0.000 2.569 8 V HA 0.335 4.455 4.120 0.000 0.000 0.301 8 V C -0.505 175.598 176.094 0.015 0.000 1.044 8 V CA -0.962 61.356 62.300 0.030 0.000 0.874 8 V CB 1.897 33.717 31.823 -0.005 0.000 1.002 8 V HN 0.885 nan 8.190 nan 0.000 0.424 9 D N 5.501 125.907 120.400 0.010 0.000 2.541 9 D HA 0.215 4.855 4.640 0.000 0.000 0.231 9 D C -0.091 176.207 176.300 -0.003 0.000 1.163 9 D CA 0.205 54.208 54.000 0.006 0.000 1.077 9 D CB 0.118 40.922 40.800 0.006 0.000 1.110 9 D HN 0.426 nan 8.370 nan 0.000 0.499 10 M N 1.027 120.625 119.600 -0.004 0.000 2.209 10 M HA 0.189 4.669 4.480 0.000 0.000 0.355 10 M C 1.137 177.434 176.300 -0.005 0.000 1.171 10 M CA -0.400 54.894 55.300 -0.009 0.000 1.069 10 M CB 1.860 34.452 32.600 -0.013 0.000 1.622 10 M HN 0.075 nan 8.290 nan 0.000 0.459 11 T N -2.255 112.296 114.554 -0.006 0.000 3.091 11 T HA 0.366 4.716 4.350 0.000 0.000 0.277 11 T C 0.073 174.771 174.700 -0.003 0.000 0.996 11 T CA -0.452 61.647 62.100 -0.003 0.000 0.897 11 T CB -0.421 68.445 68.868 -0.003 0.000 1.109 11 T HN 0.876 nan 8.240 nan 0.000 0.534 12 C N -1.771 117.527 119.300 -0.005 0.000 3.306 12 C HA 0.857 5.317 4.460 0.000 0.000 0.335 12 C C 2.010 176.997 174.990 -0.005 0.000 1.382 12 C CA -0.195 58.821 59.018 -0.004 0.000 1.254 12 C CB 1.009 28.747 27.740 -0.004 0.000 1.555 12 C HN 0.259 nan 8.230 nan 0.000 0.463 13 G N 0.763 109.561 108.800 -0.002 0.000 2.450 13 G HA2 0.155 4.115 3.960 0.000 0.000 0.220 13 G HA3 0.155 4.115 3.960 0.000 0.000 0.220 13 G C 1.454 176.350 174.900 -0.006 0.000 1.130 13 G CA 1.485 46.584 45.100 -0.002 0.000 0.760 13 G HN 1.725 nan 8.290 nan 0.000 0.557 14 G N 0.006 108.801 108.800 -0.008 0.000 2.432 14 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 14 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 14 G C 1.814 176.703 174.900 -0.019 0.000 1.135 14 G CA 1.243 46.336 45.100 -0.012 0.000 0.767 14 G HN 0.455 nan 8.290 nan 0.000 0.550 15 C N 0.710 119.998 119.300 -0.019 0.000 2.446 15 C HA 0.206 4.667 4.460 0.000 0.000 0.277 15 C C 3.515 178.483 174.990 -0.037 0.000 1.275 15 C CA 0.838 59.840 59.018 -0.027 0.000 1.727 15 C CB -0.831 26.896 27.740 -0.021 0.000 2.010 15 C HN 0.568 nan 8.230 nan 0.000 0.486 16 A N 0.133 122.936 122.820 -0.029 0.000 1.898 16 A HA -0.211 4.109 4.320 0.000 0.000 0.216 16 A C 2.099 179.656 177.584 -0.046 0.000 1.181 16 A CA 1.805 53.821 52.037 -0.036 0.000 0.620 16 A CB -0.651 18.341 19.000 -0.013 0.000 0.819 16 A HN 0.706 nan 8.150 nan 0.000 0.442 17 E N -0.092 120.090 120.200 -0.030 0.000 2.110 17 E HA -0.112 4.238 4.350 0.000 0.000 0.193 17 E C 2.077 178.648 176.600 -0.048 0.000 0.988 17 E CA 0.970 57.354 56.400 -0.027 0.000 0.804 17 E CB -0.237 29.456 29.700 -0.012 0.000 0.745 17 E HN 0.541 nan 8.360 nan 0.000 0.458 18 A N 0.388 123.176 122.820 -0.052 0.000 1.902 18 A HA -0.127 4.193 4.320 0.000 0.000 0.217 18 A C 2.377 179.903 177.584 -0.097 0.000 1.181 18 A CA 1.340 53.340 52.037 -0.062 0.000 0.623 18 A CB -0.593 18.376 19.000 -0.052 0.000 0.818 18 A HN 0.223 nan 8.150 nan 0.000 0.443 19 V N 0.988 120.830 119.914 -0.120 0.000 2.343 19 V HA -0.253 3.867 4.120 0.000 0.000 0.247 19 V C 3.029 178.962 176.094 -0.268 0.000 1.051 19 V CA 2.397 64.588 62.300 -0.182 0.000 1.036 19 V CB -0.934 30.779 31.823 -0.184 0.000 0.654 19 V HN 0.833 nan 8.190 nan 0.000 0.451 20 S N 0.391 115.933 115.700 -0.263 0.000 2.399 20 S HA -0.229 4.241 4.470 0.000 0.000 0.231 20 S C 2.055 176.558 174.600 -0.162 0.000 1.022 20 S CA 1.376 59.376 58.200 -0.333 0.000 0.983 20 S CB -0.456 62.678 63.200 -0.111 0.000 0.803 20 S HN 0.593 nan 8.310 nan 0.000 0.480 21 R N 0.877 121.318 120.500 -0.099 0.000 2.075 21 R HA 0.006 4.346 4.340 0.000 0.000 0.232 21 R C 2.630 178.890 176.300 -0.067 0.000 1.126 21 R CA 1.496 57.563 56.100 -0.053 0.000 0.963 21 R CB -0.842 29.434 30.300 -0.041 0.000 0.858 21 R HN 0.577 nan 8.270 nan 0.000 0.435 22 V N -0.948 118.906 119.914 -0.101 0.000 2.515 22 V HA -0.123 3.997 4.120 0.000 0.000 0.250 22 V C 1.976 178.002 176.094 -0.114 0.000 1.058 22 V CA 1.495 63.734 62.300 -0.102 0.000 1.064 22 V CB -0.628 31.126 31.823 -0.115 0.000 0.675 22 V HN 0.191 nan 8.190 nan 0.000 0.461 23 L N 0.582 121.714 121.223 -0.152 0.000 2.109 23 L HA -0.050 4.290 4.340 0.000 0.000 0.207 23 L C 2.609 179.480 176.870 0.002 0.000 1.086 23 L CA 2.001 56.766 54.840 -0.124 0.000 0.760 23 L CB -0.826 41.077 42.059 -0.260 0.000 0.910 23 L HN 0.394 nan 8.230 nan 0.000 0.437 24 N N 0.085 118.806 118.700 0.035 0.000 2.166 24 N HA -0.237 4.503 4.740 0.000 0.000 0.186 24 N C 1.838 177.368 175.510 0.034 0.000 1.019 24 N CA 0.994 54.095 53.050 0.085 0.000 0.856 24 N CB 0.008 38.543 38.487 0.081 0.000 0.993 24 N HN 0.260 nan 8.380 nan 0.000 0.426 25 K N 1.017 121.415 120.400 -0.003 0.000 2.057 25 K HA -0.121 4.199 4.320 0.000 0.000 0.206 25 K C 2.064 178.650 176.600 -0.023 0.000 1.050 25 K CA 0.740 57.019 56.287 -0.013 0.000 0.935 25 K CB -0.077 32.405 32.500 -0.029 0.000 0.715 25 K HN 0.039 nan 8.250 nan 0.000 0.439 26 L N 0.439 121.630 121.223 -0.054 0.000 2.017 26 L HA 0.030 4.370 4.340 0.000 0.000 0.208 26 L C 0.730 177.574 176.870 -0.044 0.000 1.073 26 L CA 2.197 56.976 54.840 -0.103 0.000 0.745 26 L CB -0.749 41.185 42.059 -0.208 0.000 0.894 26 L HN 0.483 nan 8.230 nan 0.000 0.432 27 G N -2.361 106.446 108.800 0.011 0.000 2.781 27 G HA2 0.274 4.234 3.960 0.000 0.000 0.683 27 G HA3 0.274 4.234 3.960 0.000 0.000 0.683 27 G C 0.621 175.633 174.900 0.187 0.000 1.390 27 G CA -0.443 44.709 45.100 0.087 0.000 0.850 27 G HN 1.510 nan 8.290 nan 0.000 0.557 28 G N -2.437 106.469 108.800 0.176 0.000 2.246 28 G HA2 0.292 4.252 3.960 0.000 0.000 0.273 28 G HA3 0.292 4.252 3.960 0.000 0.000 0.273 28 G C 0.803 175.830 174.900 0.211 0.000 1.055 28 G CA 1.421 46.640 45.100 0.198 0.000 0.851 28 G HN 2.548 nan 8.290 nan 0.000 0.500 29 V N -4.543 115.467 119.914 0.160 0.000 3.007 29 V HA 0.933 5.053 4.120 0.000 0.000 0.311 29 V C -0.436 175.710 176.094 0.086 0.000 1.120 29 V CA -1.799 60.601 62.300 0.168 0.000 0.980 29 V CB 2.191 34.147 31.823 0.221 0.000 1.033 29 V HN 0.270 nan 8.190 nan 0.000 0.429 30 K N 2.871 123.312 120.400 0.069 0.000 2.507 30 K HA 0.690 5.010 4.320 0.000 0.000 0.252 30 K C -1.734 174.870 176.600 0.005 0.000 0.943 30 K CA -0.505 55.738 56.287 -0.074 0.000 0.808 30 K CB 2.093 34.575 32.500 -0.031 0.000 1.142 30 K HN 0.893 nan 8.250 nan 0.000 0.426 31 Y N -1.233 119.094 120.300 0.046 0.000 2.634 31 Y HA 0.715 5.265 4.550 -0.000 0.000 0.340 31 Y C -1.167 174.756 175.900 0.038 0.000 1.058 31 Y CA -1.585 56.544 58.100 0.049 0.000 1.081 31 Y CB 1.554 40.035 38.460 0.036 0.000 1.295 31 Y HN 0.343 nan 8.280 nan 0.000 0.487 32 D N 1.051 121.636 120.400 0.308 0.000 2.855 32 D HA 0.457 5.097 4.640 0.000 0.000 0.241 32 D C -1.585 174.827 176.300 0.186 0.000 1.277 32 D CA -0.214 53.907 54.000 0.201 0.000 0.918 32 D CB 1.403 42.268 40.800 0.108 0.000 1.462 32 D HN 0.680 nan 8.370 nan 0.000 0.559 33 I N 2.649 123.318 120.570 0.165 0.000 2.339 33 I HA 0.259 4.429 4.170 0.000 0.000 0.290 33 I C -0.315 175.838 176.117 0.061 0.000 0.994 33 I CA -0.734 60.618 61.300 0.087 0.000 1.191 33 I CB 1.658 39.686 38.000 0.047 0.000 1.343 33 I HN 0.216 nan 8.210 nan 0.000 0.458 34 D N 6.432 126.859 120.400 0.046 0.000 2.441 34 D HA 0.141 4.781 4.640 0.000 0.000 0.231 34 D C 0.392 176.706 176.300 0.024 0.000 1.073 34 D CA -0.484 53.537 54.000 0.034 0.000 0.850 34 D CB 1.677 42.497 40.800 0.033 0.000 1.062 34 D HN 0.356 nan 8.370 nan 0.000 0.524 35 L N 7.457 128.692 121.223 0.019 0.000 1.988 35 L HA 0.087 4.427 4.340 0.000 0.000 0.207 35 L C -0.881 175.995 176.870 0.011 0.000 1.071 35 L CA 1.618 56.465 54.840 0.012 0.000 0.744 35 L CB -1.223 40.842 42.059 0.009 0.000 0.893 35 L HN 0.335 nan 8.230 nan 0.000 0.433 36 P HA -0.171 nan 4.420 nan 0.000 0.217 36 P C 0.540 177.846 177.300 0.010 0.000 1.148 36 P CA 1.565 64.671 63.100 0.009 0.000 0.828 36 P CB -0.219 31.486 31.700 0.009 0.000 0.783 37 N N -0.546 118.161 118.700 0.012 0.000 2.280 37 N HA 0.036 4.777 4.740 0.000 0.000 0.192 37 N C 0.056 175.575 175.510 0.016 0.000 1.109 37 N CA 0.044 53.102 53.050 0.013 0.000 0.855 37 N CB -0.111 38.384 38.487 0.013 0.000 0.974 37 N HN 0.168 nan 8.380 nan 0.000 0.482 38 K N 0.679 121.089 120.400 0.016 0.000 3.257 38 K HA -0.195 4.125 4.320 0.000 0.000 0.270 38 K C -0.747 175.871 176.600 0.030 0.000 0.984 38 K CA 0.843 57.141 56.287 0.019 0.000 0.739 38 K CB -1.108 31.402 32.500 0.016 0.000 1.351 38 K HN 0.280 nan 8.250 nan 0.000 0.463 39 K N 0.044 120.465 120.400 0.035 0.000 2.435 39 K HA 0.641 4.961 4.320 0.000 0.000 0.251 39 K C -0.780 175.860 176.600 0.068 0.000 0.954 39 K CA -1.029 55.291 56.287 0.054 0.000 0.820 39 K CB 2.768 35.294 32.500 0.043 0.000 1.292 39 K HN -0.070 nan 8.250 nan 0.000 0.436 40 V N 1.487 121.468 119.914 0.111 0.000 2.569 40 V HA 0.293 4.413 4.120 0.000 0.000 0.301 40 V C -0.869 175.356 176.094 0.219 0.000 1.044 40 V CA -0.883 61.492 62.300 0.125 0.000 0.874 40 V CB 1.625 33.481 31.823 0.055 0.000 1.002 40 V HN 0.892 nan 8.190 nan 0.000 0.424 41 C N 6.087 125.503 119.300 0.194 0.000 2.382 41 C HA 0.755 5.215 4.460 0.000 0.000 0.327 41 C C -0.042 175.103 174.990 0.259 0.000 1.250 41 C CA -0.604 58.540 59.018 0.210 0.000 1.707 41 C CB 0.461 28.276 27.740 0.125 0.000 2.272 41 C HN 0.745 nan 8.230 nan 0.000 0.506 42 I N 2.423 123.183 120.570 0.318 0.000 2.499 42 I HA 0.317 4.487 4.170 0.000 0.000 0.288 42 I C -0.388 175.913 176.117 0.307 0.000 1.048 42 I CA -0.230 61.261 61.300 0.318 0.000 1.062 42 I CB 1.628 39.831 38.000 0.337 0.000 1.238 42 I HN 0.625 nan 8.210 nan 0.000 0.426 43 E N 4.576 124.910 120.200 0.223 0.000 2.109 43 E HA 0.592 4.942 4.350 0.000 0.000 0.278 43 E C -0.824 175.893 176.600 0.195 0.000 0.954 43 E CA -0.304 56.209 56.400 0.187 0.000 0.779 43 E CB 1.980 31.744 29.700 0.108 0.000 1.093 43 E HN 0.509 nan 8.360 nan 0.000 0.401 44 S N 2.041 117.880 115.700 0.232 0.000 2.595 44 S HA 0.129 4.599 4.470 0.000 0.000 0.270 44 S C -0.269 174.439 174.600 0.181 0.000 1.145 44 S CA -0.599 57.724 58.200 0.205 0.000 0.825 44 S CB 1.258 64.614 63.200 0.261 0.000 1.107 44 S HN 0.430 nan 8.310 nan 0.000 0.461 45 E N 0.676 120.927 120.200 0.083 0.000 2.400 45 E HA 0.129 4.479 4.350 0.000 0.000 0.195 45 E C -0.147 176.449 176.600 -0.006 0.000 1.012 45 E CA 0.380 56.791 56.400 0.018 0.000 0.875 45 E CB -0.218 29.443 29.700 -0.065 0.000 0.859 45 E HN 0.656 nan 8.360 nan 0.000 0.498 46 H N 0.930 120.033 119.070 0.055 0.000 2.852 46 H HA 0.019 4.575 4.556 0.000 0.000 0.362 46 H C 0.896 176.231 175.328 0.011 0.000 1.122 46 H CA 0.448 56.510 56.048 0.023 0.000 1.419 46 H CB 0.580 30.345 29.762 0.004 0.000 1.401 46 H HN -0.050 nan 8.280 nan 0.000 0.609 47 S N 2.893 118.671 115.700 0.131 0.000 2.589 47 S HA -0.074 4.396 4.470 0.000 0.000 0.265 47 S C 1.585 176.184 174.600 -0.002 0.000 1.342 47 S CA -0.784 57.456 58.200 0.066 0.000 1.005 47 S CB 0.773 64.002 63.200 0.049 0.000 0.909 47 S HN 0.770 nan 8.310 nan 0.000 0.555 48 M N 0.772 120.363 119.600 -0.016 0.000 2.117 48 M HA -0.145 4.335 4.480 0.000 0.000 0.262 48 M C 0.987 177.255 176.300 -0.052 0.000 1.065 48 M CA 1.912 57.161 55.300 -0.086 0.000 1.114 48 M CB -1.438 31.100 32.600 -0.103 0.000 1.361 48 M HN 0.773 nan 8.290 nan 0.000 0.408 49 D N -0.377 119.999 120.400 -0.040 0.000 2.144 49 D HA -0.112 4.528 4.640 0.000 0.000 0.200 49 D C 1.783 178.071 176.300 -0.020 0.000 0.978 49 D CA 1.799 55.782 54.000 -0.029 0.000 0.833 49 D CB -0.195 40.591 40.800 -0.023 0.000 0.961 49 D HN 0.398 nan 8.370 nan 0.000 0.470 50 T N 1.543 116.090 114.554 -0.013 0.000 2.746 50 T HA -0.064 4.286 4.350 0.000 0.000 0.267 50 T C 2.286 176.940 174.700 -0.077 0.000 1.039 50 T CA 0.548 62.631 62.100 -0.029 0.000 1.142 50 T CB -0.182 68.694 68.868 0.014 0.000 0.866 50 T HN 0.107 nan 8.240 nan 0.000 0.444 51 L N 0.254 121.438 121.223 -0.066 0.000 2.027 51 L HA -0.029 4.311 4.340 0.000 0.000 0.206 51 L C 2.461 179.231 176.870 -0.166 0.000 1.074 51 L CA 0.782 55.550 54.840 -0.119 0.000 0.745 51 L CB -0.583 41.453 42.059 -0.038 0.000 0.898 51 L HN 0.207 nan 8.230 nan 0.000 0.433 52 L N 0.333 121.546 121.223 -0.018 0.000 2.017 52 L HA -0.160 4.180 4.340 0.000 0.000 0.208 52 L C 2.642 179.478 176.870 -0.057 0.000 1.073 52 L CA 2.020 56.870 54.840 0.016 0.000 0.745 52 L CB -0.659 41.475 42.059 0.125 0.000 0.894 52 L HN 0.156 nan 8.230 nan 0.000 0.432 53 A N -1.847 120.942 122.820 -0.053 0.000 1.933 53 A HA -0.192 4.128 4.320 0.000 0.000 0.218 53 A C 2.261 179.794 177.584 -0.085 0.000 1.175 53 A CA 2.185 54.189 52.037 -0.056 0.000 0.628 53 A CB -1.136 17.837 19.000 -0.045 0.000 0.814 53 A HN 0.511 nan 8.150 nan 0.000 0.444 54 T N 0.374 114.856 114.554 -0.119 0.000 2.746 54 T HA -0.058 4.292 4.350 0.000 0.000 0.267 54 T C 1.766 176.372 174.700 -0.156 0.000 1.039 54 T CA 1.449 63.465 62.100 -0.140 0.000 1.142 54 T CB -0.313 68.449 68.868 -0.176 0.000 0.866 54 T HN 0.383 nan 8.240 nan 0.000 0.444 55 L N 0.289 121.392 121.223 -0.199 0.000 2.109 55 L HA -0.002 4.338 4.340 0.000 0.000 0.207 55 L C 2.723 179.519 176.870 -0.124 0.000 1.086 55 L CA 0.883 55.601 54.840 -0.204 0.000 0.760 55 L CB -0.379 41.490 42.059 -0.318 0.000 0.910 55 L HN 0.067 nan 8.230 nan 0.000 0.437 56 K N 1.224 121.570 120.400 -0.091 0.000 2.097 56 K HA -0.182 4.138 4.320 0.000 0.000 0.206 56 K C 1.942 178.513 176.600 -0.049 0.000 1.049 56 K CA 1.376 57.632 56.287 -0.051 0.000 0.933 56 K CB -0.266 32.215 32.500 -0.031 0.000 0.717 56 K HN 0.472 nan 8.250 nan 0.000 0.442 57 K N 0.917 121.283 120.400 -0.058 0.000 2.360 57 K HA -0.076 4.244 4.320 0.000 0.000 0.201 57 K C 1.654 178.225 176.600 -0.049 0.000 1.046 57 K CA 1.620 57.878 56.287 -0.049 0.000 0.945 57 K CB -0.483 31.985 32.500 -0.052 0.000 0.750 57 K HN 0.095 nan 8.250 nan 0.000 0.464 58 T N -2.883 111.635 114.554 -0.060 0.000 3.035 58 T HA 0.113 4.463 4.350 0.000 0.000 0.268 58 T C 1.591 176.266 174.700 -0.042 0.000 1.109 58 T CA 0.637 62.703 62.100 -0.056 0.000 1.119 58 T CB -0.270 68.555 68.868 -0.071 0.000 0.900 58 T HN 0.526 nan 8.240 nan 0.000 0.503 59 G N 1.059 109.837 108.800 -0.036 0.000 2.176 59 G HA2 -0.220 3.740 3.960 0.000 0.000 0.253 59 G HA3 -0.220 3.740 3.960 0.000 0.000 0.253 59 G C -0.014 174.873 174.900 -0.022 0.000 0.979 59 G CA 0.163 45.248 45.100 -0.026 0.000 0.641 59 G HN 0.684 nan 8.290 nan 0.000 0.530 60 K N 0.404 120.787 120.400 -0.028 0.000 2.090 60 K HA 0.548 4.868 4.320 0.000 0.000 0.249 60 K C 0.034 176.627 176.600 -0.012 0.000 0.995 60 K CA -0.362 55.912 56.287 -0.021 0.000 0.914 60 K CB 0.846 33.327 32.500 -0.030 0.000 1.057 60 K HN 0.048 nan 8.250 nan 0.000 0.462 61 T N 1.734 116.287 114.554 -0.002 0.000 2.737 61 T HA 0.235 4.585 4.350 0.000 0.000 0.296 61 T C -0.298 174.416 174.700 0.024 0.000 0.922 61 T CA -0.438 61.669 62.100 0.012 0.000 1.079 61 T CB 0.254 69.130 68.868 0.014 0.000 0.892 61 T HN 0.163 nan 8.240 nan 0.000 0.514 62 V N 3.359 123.296 119.914 0.039 0.000 2.823 62 V HA 0.836 4.956 4.120 0.000 0.000 0.312 62 V C -0.214 175.955 176.094 0.124 0.000 1.072 62 V CA -0.927 61.419 62.300 0.077 0.000 0.937 62 V CB 2.284 34.139 31.823 0.055 0.000 1.013 62 V HN 1.018 nan 8.190 nan 0.000 0.430 63 S N 2.552 118.362 115.700 0.184 0.000 2.541 63 S HA 0.662 5.132 4.470 0.000 0.000 0.271 63 S C -1.463 173.298 174.600 0.267 0.000 1.133 63 S CA -0.699 57.617 58.200 0.194 0.000 0.876 63 S CB 1.551 64.819 63.200 0.114 0.000 1.105 63 S HN 0.633 nan 8.310 nan 0.000 0.470 64 Y N 2.206 122.550 120.300 0.074 0.000 2.316 64 Y HA 0.520 5.070 4.550 0.000 0.000 0.331 64 Y C 0.627 176.470 175.900 -0.096 0.000 1.083 64 Y CA -0.539 57.512 58.100 -0.082 0.000 1.206 64 Y CB 0.761 39.167 38.460 -0.090 0.000 1.195 64 Y HN 0.768 nan 8.280 nan 0.000 0.497 65 L N 3.893 124.794 121.223 -0.536 0.000 2.467 65 L HA 0.486 4.826 4.340 0.000 0.000 0.213 65 L C 0.950 177.563 176.870 -0.428 0.000 1.053 65 L CA 0.546 55.173 54.840 -0.354 0.000 0.847 65 L CB 0.121 42.030 42.059 -0.249 0.000 1.075 65 L HN 0.803 nan 8.230 nan 0.000 0.479 66 G N -0.188 108.144 108.800 -0.779 0.000 2.349 66 G HA2 0.459 4.419 3.960 0.000 0.000 0.294 66 G HA3 0.459 4.419 3.960 0.000 0.000 0.294 66 G C -2.562 172.039 174.900 -0.500 0.000 1.380 66 G CA -0.438 44.371 45.100 -0.485 0.000 0.811 66 G HN -0.172 nan 8.290 nan 0.000 0.519 67 L N 0.154 121.243 121.223 -0.223 0.000 2.445 67 L HA 0.934 5.274 4.340 0.000 0.000 0.262 67 L C -0.399 176.383 176.870 -0.146 0.000 0.974 67 L CA -0.481 54.241 54.840 -0.196 0.000 0.822 67 L CB 1.949 43.958 42.059 -0.084 0.000 1.339 67 L HN 1.083 nan 8.230 nan 0.000 0.409 68 E N 0.000 120.104 120.200 -0.160 0.000 0.000 68 E HA 0.000 4.350 4.350 0.000 0.000 0.000 68 E CA 0.000 56.339 56.400 -0.101 0.000 0.000 68 E CB 0.000 29.654 29.700 -0.077 0.000 0.000 68 E HN 0.000 nan 8.360 nan 0.000 0.000