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 2ayo_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 0.000 1 M C 0.000 176.221 176.300 -0.132 0.000 0.000 1 M CA 0.000 55.245 55.300 -0.092 0.000 0.000 1 M CB 0.000 32.543 32.600 -0.094 0.000 0.000 2 Q N 2.688 122.385 119.800 -0.173 0.000 2.307 2 Q HA 0.821 5.161 4.340 0.000 0.000 0.262 2 Q C -1.423 174.298 176.000 -0.465 0.000 0.961 2 Q CA -0.761 54.885 55.803 -0.263 0.000 0.882 2 Q CB 1.686 30.294 28.738 -0.217 0.000 1.264 2 Q HN 0.725 nan 8.270 nan 0.000 0.446 3 I N -0.628 119.632 120.570 -0.517 0.000 3.170 3 I HA 0.670 4.840 4.170 0.000 0.000 0.312 3 I C -1.344 174.318 176.117 -0.758 0.000 1.085 3 I CA -1.273 59.635 61.300 -0.653 0.000 0.999 3 I CB 1.848 39.634 38.000 -0.357 0.000 1.233 3 I HN 0.425 nan 8.210 nan 0.000 0.467 4 F N 1.607 121.510 119.950 -0.080 0.000 2.532 4 F HA 0.717 5.244 4.527 0.000 0.000 0.321 4 F C -0.438 175.304 175.800 -0.097 0.000 1.089 4 F CA -1.124 56.835 58.000 -0.068 0.000 0.926 4 F CB 2.184 41.158 39.000 -0.043 0.000 1.168 4 F HN 0.082 nan 8.300 nan 0.000 0.459 5 V N 2.416 122.404 119.914 0.123 0.000 2.443 5 V HA 0.282 4.402 4.120 0.000 0.000 0.293 5 V C -0.420 175.701 176.094 0.044 0.000 1.021 5 V CA -1.171 61.144 62.300 0.025 0.000 0.848 5 V CB 1.679 33.502 31.823 0.000 0.000 0.998 5 V HN 0.663 nan 8.190 nan 0.000 0.424 6 K N 3.921 124.337 120.400 0.027 0.000 2.273 6 K HA 0.344 4.664 4.320 0.000 0.000 0.287 6 K C 0.824 177.469 176.600 0.074 0.000 1.089 6 K CA -0.220 56.112 56.287 0.075 0.000 0.909 6 K CB 0.689 33.289 32.500 0.166 0.000 1.123 6 K HN 0.935 nan 8.250 nan 0.000 0.473 7 T N 0.700 115.285 114.554 0.052 0.000 2.652 7 T HA 0.006 4.356 4.350 0.000 0.000 0.345 7 T C 1.583 176.310 174.700 0.044 0.000 1.051 7 T CA -0.262 61.863 62.100 0.041 0.000 1.021 7 T CB 0.309 69.195 68.868 0.029 0.000 1.141 7 T HN 0.542 nan 8.240 nan 0.000 0.518 8 L N 0.492 121.735 121.223 0.032 0.000 2.156 8 L HA 0.024 4.364 4.340 0.000 0.000 0.208 8 L C 3.038 179.921 176.870 0.023 0.000 1.095 8 L CA 1.431 56.287 54.840 0.028 0.000 0.770 8 L CB -1.050 41.021 42.059 0.021 0.000 0.914 8 L HN 0.964 nan 8.230 nan 0.000 0.439 9 T N -3.386 111.180 114.554 0.020 0.000 3.160 9 T HA 0.186 4.536 4.350 0.000 0.000 0.257 9 T C 1.474 176.183 174.700 0.016 0.000 1.147 9 T CA 0.555 62.664 62.100 0.015 0.000 1.064 9 T CB 0.281 69.157 68.868 0.012 0.000 0.949 9 T HN 0.510 nan 8.240 nan 0.000 0.526 10 G N 1.094 109.908 108.800 0.023 0.000 2.176 10 G HA2 -0.243 3.717 3.960 0.000 0.000 0.232 10 G HA3 -0.243 3.717 3.960 0.000 0.000 0.232 10 G C -0.057 174.856 174.900 0.023 0.000 0.986 10 G CA 0.130 45.245 45.100 0.024 0.000 0.643 10 G HN 0.840 nan 8.290 nan 0.000 0.522 11 K N 1.051 121.463 120.400 0.021 0.000 2.118 11 K HA 0.568 4.888 4.320 0.000 0.000 0.267 11 K C -0.382 176.230 176.600 0.021 0.000 0.991 11 K CA -0.127 56.169 56.287 0.014 0.000 0.916 11 K CB 0.629 33.136 32.500 0.012 0.000 1.041 11 K HN 0.030 nan 8.250 nan 0.000 0.455 12 T N 4.936 119.493 114.554 0.005 0.000 2.799 12 T HA 0.385 4.735 4.350 0.000 0.000 0.286 12 T C 0.090 174.815 174.700 0.043 0.000 0.973 12 T CA -0.648 61.461 62.100 0.014 0.000 1.035 12 T CB 0.309 69.137 68.868 -0.067 0.000 0.932 12 T HN 0.581 nan 8.240 nan 0.000 0.469 13 I N 0.001 120.623 120.570 0.087 0.000 3.067 13 I HA 0.825 4.995 4.170 0.000 0.000 0.312 13 I C 0.107 176.327 176.117 0.172 0.000 1.073 13 I CA -1.163 60.194 61.300 0.095 0.000 1.016 13 I CB 2.281 40.314 38.000 0.055 0.000 1.227 13 I HN 0.556 nan 8.210 nan 0.000 0.456 14 T N 1.138 115.774 114.554 0.138 0.000 2.945 14 T HA 0.772 5.122 4.350 0.000 0.000 0.286 14 T C -0.815 173.886 174.700 0.002 0.000 1.025 14 T CA -0.706 61.460 62.100 0.109 0.000 1.039 14 T CB 2.041 70.980 68.868 0.118 0.000 1.068 14 T HN 0.623 nan 8.240 nan 0.000 0.497 15 L N 0.838 122.015 121.223 -0.077 0.000 2.445 15 L HA 0.718 5.058 4.340 0.000 0.000 0.262 15 L C -1.164 175.640 176.870 -0.110 0.000 0.974 15 L CA -0.694 54.098 54.840 -0.079 0.000 0.822 15 L CB 2.305 44.315 42.059 -0.083 0.000 1.339 15 L HN 0.867 nan 8.230 nan 0.000 0.409 16 E N 2.979 123.132 120.200 -0.078 0.000 2.109 16 E HA 0.638 4.988 4.350 0.000 0.000 0.278 16 E C -1.248 175.308 176.600 -0.074 0.000 0.954 16 E CA -0.317 56.036 56.400 -0.079 0.000 0.779 16 E CB 1.109 30.777 29.700 -0.054 0.000 1.093 16 E HN 0.514 nan 8.360 nan 0.000 0.401 17 V N 0.914 120.776 119.914 -0.086 0.000 3.181 17 V HA 0.760 4.880 4.120 0.000 0.000 0.308 17 V C -0.818 175.236 176.094 -0.067 0.000 1.214 17 V CA -1.059 61.197 62.300 -0.074 0.000 1.053 17 V CB 2.129 33.900 31.823 -0.087 0.000 1.069 17 V HN 0.463 nan 8.190 nan 0.000 0.441 18 E N 1.332 121.500 120.200 -0.053 0.000 2.199 18 E HA 0.620 4.970 4.350 0.000 0.000 0.269 18 E C -2.311 174.266 176.600 -0.040 0.000 0.899 18 E CA -2.541 53.833 56.400 -0.043 0.000 0.772 18 E CB 2.278 31.959 29.700 -0.032 0.000 1.155 18 E HN 0.510 nan 8.360 nan 0.000 0.408 19 P HA -0.178 nan 4.420 nan 0.000 0.222 19 P C 0.703 177.993 177.300 -0.018 0.000 1.142 19 P CA 1.329 64.412 63.100 -0.029 0.000 0.788 19 P CB 0.303 31.988 31.700 -0.025 0.000 0.767 20 S N -3.066 112.623 115.700 -0.018 0.000 2.528 20 S HA 0.008 4.478 4.470 0.000 0.000 0.219 20 S C 0.785 175.380 174.600 -0.009 0.000 0.985 20 S CA -0.103 58.089 58.200 -0.013 0.000 0.914 20 S CB -0.692 62.500 63.200 -0.013 0.000 0.776 20 S HN 0.026 nan 8.310 nan 0.000 0.526 21 D N 3.421 123.813 120.400 -0.014 0.000 2.423 21 D HA 0.178 4.818 4.640 0.000 0.000 0.238 21 D C 0.680 176.982 176.300 0.003 0.000 1.142 21 D CA 0.718 54.711 54.000 -0.012 0.000 0.884 21 D CB 1.318 42.103 40.800 -0.025 0.000 1.199 21 D HN 0.529 nan 8.370 nan 0.000 0.438 22 T N -1.276 113.283 114.554 0.008 0.000 2.881 22 T HA 0.245 4.595 4.350 0.000 0.000 0.278 22 T C 1.682 176.395 174.700 0.022 0.000 0.982 22 T CA -0.880 61.235 62.100 0.026 0.000 0.989 22 T CB 0.856 69.738 68.868 0.023 0.000 1.058 22 T HN 0.128 nan 8.240 nan 0.000 0.529 23 I N 0.404 120.998 120.570 0.040 0.000 2.614 23 I HA -0.054 4.116 4.170 0.000 0.000 0.258 23 I C 2.373 178.490 176.117 0.001 0.000 1.189 23 I CA 1.104 62.411 61.300 0.012 0.000 1.462 23 I CB -1.444 36.567 38.000 0.019 0.000 1.092 23 I HN 0.792 nan 8.210 nan 0.000 0.442 24 E N 0.956 121.162 120.200 0.010 0.000 2.072 24 E HA -0.176 4.174 4.350 0.000 0.000 0.191 24 E C 1.858 178.456 176.600 -0.004 0.000 0.985 24 E CA 1.044 57.446 56.400 0.004 0.000 0.801 24 E CB -0.109 29.596 29.700 0.008 0.000 0.750 24 E HN 0.642 nan 8.360 nan 0.000 0.452 25 N N 0.310 119.007 118.700 -0.005 0.000 2.084 25 N HA -0.146 4.594 4.740 0.000 0.000 0.190 25 N C 1.989 177.487 175.510 -0.019 0.000 1.030 25 N CA 1.098 54.141 53.050 -0.011 0.000 0.849 25 N CB 0.021 38.500 38.487 -0.013 0.000 1.012 25 N HN -0.058 nan 8.380 nan 0.000 0.423 26 V N 1.734 121.633 119.914 -0.025 0.000 2.343 26 V HA -0.226 3.894 4.120 0.000 0.000 0.247 26 V C 2.082 178.157 176.094 -0.031 0.000 1.051 26 V CA 1.624 63.901 62.300 -0.037 0.000 1.036 26 V CB -0.439 31.352 31.823 -0.053 0.000 0.654 26 V HN 0.270 nan 8.190 nan 0.000 0.451 27 K N 0.177 120.563 120.400 -0.024 0.000 2.147 27 K HA -0.106 4.214 4.320 0.000 0.000 0.205 27 K C 2.276 178.868 176.600 -0.013 0.000 1.049 27 K CA 1.374 57.650 56.287 -0.017 0.000 0.936 27 K CB -0.358 32.135 32.500 -0.012 0.000 0.722 27 K HN 0.495 nan 8.250 nan 0.000 0.446 28 A N 1.727 124.540 122.820 -0.012 0.000 1.930 28 A HA -0.164 4.156 4.320 0.000 0.000 0.217 28 A C 1.805 179.382 177.584 -0.012 0.000 1.175 28 A CA 1.346 53.377 52.037 -0.010 0.000 0.627 28 A CB -0.190 18.805 19.000 -0.009 0.000 0.815 28 A HN 0.178 nan 8.150 nan 0.000 0.443 29 K N -0.427 119.963 120.400 -0.017 0.000 2.148 29 K HA 0.027 4.347 4.320 0.000 0.000 0.204 29 K C 1.663 178.254 176.600 -0.015 0.000 1.050 29 K CA 1.269 57.545 56.287 -0.018 0.000 0.942 29 K CB -0.266 32.217 32.500 -0.027 0.000 0.724 29 K HN 0.515 nan 8.250 nan 0.000 0.446 30 I N 1.068 121.629 120.570 -0.015 0.000 2.353 30 I HA -0.257 3.913 4.170 0.000 0.000 0.248 30 I C 2.770 178.885 176.117 -0.005 0.000 1.119 30 I CA 1.028 62.322 61.300 -0.010 0.000 1.417 30 I CB -0.137 37.856 38.000 -0.011 0.000 1.078 30 I HN 0.272 nan 8.210 nan 0.000 0.421 31 Q N 1.031 120.827 119.800 -0.005 0.000 2.124 31 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 31 Q C 1.607 177.605 176.000 -0.002 0.000 0.977 31 Q CA 1.827 57.628 55.803 -0.002 0.000 0.850 31 Q CB 0.083 28.820 28.738 -0.003 0.000 0.901 31 Q HN 0.396 nan 8.270 nan 0.000 0.429 32 D N 0.890 121.287 120.400 -0.004 0.000 2.092 32 D HA -0.200 4.440 4.640 0.000 0.000 0.193 32 D C 1.602 177.901 176.300 -0.001 0.000 0.994 32 D CA 1.998 55.996 54.000 -0.003 0.000 0.828 32 D CB -0.097 40.700 40.800 -0.006 0.000 0.963 32 D HN 0.492 nan 8.370 nan 0.000 0.450 33 K N -0.301 120.099 120.400 -0.001 0.000 2.367 33 K HA 0.090 4.410 4.320 0.000 0.000 0.194 33 K C 1.227 177.830 176.600 0.005 0.000 1.027 33 K CA 0.560 56.849 56.287 0.003 0.000 1.075 33 K CB 0.601 33.103 32.500 0.004 0.000 0.845 33 K HN -0.162 nan 8.250 nan 0.000 0.529 34 E N 0.109 120.312 120.200 0.004 0.000 2.421 34 E HA 0.113 4.463 4.350 0.000 0.000 0.209 34 E C 0.742 177.345 176.600 0.005 0.000 0.871 34 E CA 0.817 57.221 56.400 0.006 0.000 1.064 34 E CB 1.225 30.929 29.700 0.007 0.000 1.075 34 E HN 0.451 nan 8.360 nan 0.000 0.513 35 G N 2.096 110.898 108.800 0.003 0.000 2.137 35 G HA2 -0.254 3.706 3.960 0.000 0.000 0.237 35 G HA3 -0.254 3.706 3.960 0.000 0.000 0.237 35 G C 0.211 175.113 174.900 0.003 0.000 1.002 35 G CA 0.363 45.465 45.100 0.003 0.000 0.702 35 G HN 0.193 nan 8.290 nan 0.000 0.515 36 I N 1.064 121.636 120.570 0.003 0.000 2.336 36 I HA 0.306 4.476 4.170 0.000 0.000 0.292 36 I C -2.109 174.009 176.117 0.002 0.000 0.991 36 I CA -2.602 58.700 61.300 0.004 0.000 1.227 36 I CB 1.839 39.842 38.000 0.005 0.000 1.366 36 I HN -0.176 nan 8.210 nan 0.000 0.466 37 P HA 0.071 nan 4.420 nan 0.000 0.263 37 P C -2.040 175.261 177.300 0.002 0.000 1.195 37 P CA -0.881 62.220 63.100 0.002 0.000 0.762 37 P CB 0.219 31.921 31.700 0.003 0.000 0.799 38 P HA -0.254 nan 4.420 nan 0.000 0.218 38 P C 0.953 178.254 177.300 0.002 0.000 1.152 38 P CA 1.611 64.711 63.100 0.000 0.000 0.857 38 P CB -0.240 31.459 31.700 -0.000 0.000 0.787 39 D N -1.207 119.195 120.400 0.003 0.000 2.378 39 D HA -0.153 4.487 4.640 0.000 0.000 0.227 39 D C 1.523 177.826 176.300 0.005 0.000 1.012 39 D CA 0.846 54.849 54.000 0.005 0.000 0.905 39 D CB -0.581 40.222 40.800 0.005 0.000 0.895 39 D HN 0.277 nan 8.370 nan 0.000 0.532 40 Q N -0.754 119.049 119.800 0.005 0.000 2.246 40 Q HA 0.151 4.491 4.340 0.000 0.000 0.222 40 Q C 0.004 176.008 176.000 0.006 0.000 0.851 40 Q CA -0.145 55.661 55.803 0.006 0.000 0.945 40 Q CB 0.735 29.477 28.738 0.005 0.000 1.122 40 Q HN 0.269 nan 8.270 nan 0.000 0.508 41 Q N 0.612 120.415 119.800 0.005 0.000 2.256 41 Q HA 0.377 4.717 4.340 0.000 0.000 0.254 41 Q C -0.738 175.265 176.000 0.005 0.000 0.916 41 Q CA -0.010 55.796 55.803 0.005 0.000 0.932 41 Q CB 1.387 30.125 28.738 0.000 0.000 1.207 41 Q HN -0.051 nan 8.270 nan 0.000 0.426 42 R N 2.763 123.268 120.500 0.008 0.000 2.451 42 R HA 0.438 4.779 4.340 0.000 0.000 0.307 42 R C -1.137 175.170 176.300 0.011 0.000 0.965 42 R CA -0.494 55.611 56.100 0.009 0.000 0.865 42 R CB 1.111 31.420 30.300 0.015 0.000 1.174 42 R HN 0.493 nan 8.270 nan 0.000 0.455 43 L N 4.878 126.099 121.223 -0.003 0.000 2.307 43 L HA 0.528 4.868 4.340 0.000 0.000 0.284 43 L C -0.295 176.579 176.870 0.007 0.000 1.023 43 L CA -0.890 53.947 54.840 -0.005 0.000 0.810 43 L CB 1.383 43.415 42.059 -0.044 0.000 1.231 43 L HN 0.344 nan 8.230 nan 0.000 0.423 44 I N 3.289 123.898 120.570 0.066 0.000 2.493 44 I HA 0.465 4.635 4.170 0.000 0.000 0.298 44 I C -0.760 175.475 176.117 0.197 0.000 0.998 44 I CA -0.559 60.804 61.300 0.105 0.000 1.137 44 I CB 1.700 39.778 38.000 0.129 0.000 1.310 44 I HN 0.387 nan 8.210 nan 0.000 0.445 45 F N 4.633 124.573 119.950 -0.017 0.000 2.689 45 F HA 0.599 5.126 4.527 0.000 0.000 0.332 45 F C 0.384 176.198 175.800 0.023 0.000 1.209 45 F CA -0.445 57.549 58.000 -0.011 0.000 1.028 45 F CB 1.417 40.358 39.000 -0.100 0.000 1.291 45 F HN 0.733 nan 8.300 nan 0.000 0.500 46 A N 3.606 126.025 122.820 -0.669 0.000 2.872 46 A HA 0.175 4.495 4.320 0.000 0.000 0.273 46 A C 1.857 179.318 177.584 -0.206 0.000 1.442 46 A CA 1.598 53.314 52.037 -0.535 0.000 0.801 46 A CB -2.173 16.395 19.000 -0.721 0.000 1.031 46 A HN 2.799 nan 8.150 nan 0.000 0.582 47 G N -2.466 106.271 108.800 -0.106 0.000 2.179 47 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 47 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 47 G C 0.067 174.960 174.900 -0.012 0.000 0.977 47 G CA 1.075 46.148 45.100 -0.044 0.000 0.641 47 G HN 1.198 nan 8.290 nan 0.000 0.533 48 K N 0.519 120.916 120.400 -0.004 0.000 2.123 48 K HA 0.538 4.858 4.320 0.000 0.000 0.259 48 K C 0.129 176.738 176.600 0.015 0.000 0.960 48 K CA -0.684 55.623 56.287 0.033 0.000 0.872 48 K CB 1.656 34.213 32.500 0.094 0.000 1.079 48 K HN 0.447 nan 8.250 nan 0.000 0.440 49 Q N 2.191 122.001 119.800 0.017 0.000 2.243 49 Q HA 0.316 4.656 4.340 0.000 0.000 0.252 49 Q C -0.728 175.237 176.000 -0.060 0.000 0.909 49 Q CA -0.560 55.239 55.803 -0.007 0.000 0.922 49 Q CB 0.783 29.529 28.738 0.013 0.000 1.215 49 Q HN 0.453 nan 8.270 nan 0.000 0.427 50 L N 3.501 124.630 121.223 -0.158 0.000 2.319 50 L HA 0.292 4.632 4.340 0.000 0.000 0.280 50 L C 0.094 176.937 176.870 -0.045 0.000 1.099 50 L CA -0.187 54.463 54.840 -0.316 0.000 0.828 50 L CB 0.736 42.516 42.059 -0.465 0.000 1.150 50 L HN 0.623 nan 8.230 nan 0.000 0.442 51 E N 1.829 122.112 120.200 0.138 0.000 2.331 51 E HA 0.014 4.364 4.350 0.000 0.000 0.272 51 E C 0.080 176.752 176.600 0.121 0.000 1.036 51 E CA -0.625 55.858 56.400 0.139 0.000 0.864 51 E CB 1.320 31.125 29.700 0.175 0.000 1.035 51 E HN 0.504 nan 8.360 nan 0.000 0.408 52 D N 2.533 122.975 120.400 0.070 0.000 2.190 52 D HA -0.134 4.506 4.640 0.000 0.000 0.200 52 D C 1.605 177.938 176.300 0.056 0.000 0.992 52 D CA 1.231 55.263 54.000 0.052 0.000 0.854 52 D CB 0.009 40.829 40.800 0.033 0.000 0.936 52 D HN 0.685 nan 8.370 nan 0.000 0.462 53 G N -0.030 108.806 108.800 0.060 0.000 2.838 53 G HA2 -0.054 3.906 3.960 0.000 0.000 0.210 53 G HA3 -0.054 3.906 3.960 0.000 0.000 0.210 53 G C 0.986 175.916 174.900 0.050 0.000 1.153 53 G CA -0.251 44.875 45.100 0.044 0.000 0.778 53 G HN 0.054 nan 8.290 nan 0.000 0.539 54 R N 0.452 121.007 120.500 0.090 0.000 2.738 54 R HA 0.396 4.736 4.340 0.000 0.000 0.275 54 R C 0.384 176.751 176.300 0.112 0.000 1.121 54 R CA 0.355 56.504 56.100 0.082 0.000 1.207 54 R CB 0.107 30.489 30.300 0.136 0.000 1.141 54 R HN 0.271 nan 8.270 nan 0.000 0.571 55 T N -3.113 111.485 114.554 0.074 0.000 2.930 55 T HA 0.333 4.683 4.350 0.000 0.000 0.290 55 T C 1.604 176.387 174.700 0.138 0.000 1.052 55 T CA -0.956 61.191 62.100 0.079 0.000 1.017 55 T CB 0.995 69.875 68.868 0.021 0.000 1.137 55 T HN 0.419 nan 8.240 nan 0.000 0.511 56 L N 1.197 122.475 121.223 0.091 0.000 2.079 56 L HA -0.123 4.217 4.340 0.000 0.000 0.210 56 L C 3.129 180.040 176.870 0.068 0.000 1.081 56 L CA 1.865 56.750 54.840 0.075 0.000 0.752 56 L CB -0.875 41.168 42.059 -0.027 0.000 0.896 56 L HN 0.948 nan 8.230 nan 0.000 0.433 57 S N -1.084 114.631 115.700 0.024 0.000 2.383 57 S HA -0.188 4.282 4.470 0.000 0.000 0.227 57 S C 1.568 176.162 174.600 -0.009 0.000 1.026 57 S CA 1.161 59.365 58.200 0.005 0.000 0.981 57 S CB -0.395 62.798 63.200 -0.010 0.000 0.818 57 S HN 0.347 nan 8.310 nan 0.000 0.472 58 D N 1.245 121.611 120.400 -0.056 0.000 2.133 58 D HA -0.106 4.535 4.640 0.000 0.000 0.195 58 D C 1.340 177.499 176.300 -0.235 0.000 0.997 58 D CA 1.401 55.284 54.000 -0.196 0.000 0.840 58 D CB -0.487 40.100 40.800 -0.355 0.000 0.947 58 D HN 0.651 nan 8.370 nan 0.000 0.452 59 Y N -0.052 120.272 120.300 0.039 0.000 2.490 59 Y HA 0.097 4.647 4.550 0.000 0.000 0.281 59 Y C 0.705 176.680 175.900 0.124 0.000 1.174 59 Y CA 0.199 58.356 58.100 0.096 0.000 1.295 59 Y CB -0.367 38.169 38.460 0.126 0.000 1.062 59 Y HN -0.020 nan 8.280 nan 0.000 0.522 60 N N 0.776 119.573 118.700 0.160 0.000 2.758 60 N HA -0.223 4.517 4.740 0.000 0.000 0.248 60 N C -0.887 174.694 175.510 0.119 0.000 1.076 60 N CA -0.214 52.910 53.050 0.123 0.000 0.696 60 N CB -1.019 37.548 38.487 0.134 0.000 0.979 60 N HN 0.273 nan 8.380 nan 0.000 0.550 61 I N 2.184 122.761 120.570 0.011 0.000 2.294 61 I HA 0.053 4.223 4.170 0.000 0.000 0.295 61 I C 0.952 176.990 176.117 -0.131 0.000 1.098 61 I CA 0.002 61.178 61.300 -0.207 0.000 1.277 61 I CB 0.744 38.498 38.000 -0.410 0.000 1.434 61 I HN 0.230 nan 8.210 nan 0.000 0.498 62 Q N 5.645 125.401 119.800 -0.074 0.000 2.162 62 Q HA 0.301 4.641 4.340 0.000 0.000 0.197 62 Q C -0.011 175.933 176.000 -0.093 0.000 1.013 62 Q CA -1.023 54.748 55.803 -0.054 0.000 1.040 62 Q CB 0.885 29.622 28.738 -0.001 0.000 1.114 62 Q HN 0.478 nan 8.270 nan 0.000 0.547 63 K N 0.231 120.583 120.400 -0.080 0.000 2.436 63 K HA -0.042 4.278 4.320 0.000 0.000 0.275 63 K C -0.491 176.046 176.600 -0.105 0.000 0.999 63 K CA 0.271 56.485 56.287 -0.122 0.000 0.980 63 K CB 0.534 32.981 32.500 -0.089 0.000 0.919 63 K HN 0.696 nan 8.250 nan 0.000 0.484 64 E N -0.463 119.597 120.200 -0.234 0.000 3.927 64 E HA -0.175 4.175 4.350 0.000 0.000 0.330 64 E C -0.795 175.875 176.600 0.116 0.000 0.751 64 E CA 0.782 57.126 56.400 -0.093 0.000 1.254 64 E CB -1.258 28.544 29.700 0.171 0.000 1.643 64 E HN 0.733 nan 8.360 nan 0.000 0.430 65 S N 0.514 116.194 115.700 -0.034 0.000 2.585 65 S HA 0.290 4.760 4.470 0.000 0.000 0.273 65 S C 0.192 174.844 174.600 0.086 0.000 1.339 65 S CA 0.090 58.315 58.200 0.041 0.000 1.028 65 S CB 1.268 64.344 63.200 -0.207 0.000 0.906 65 S HN 0.156 nan 8.310 nan 0.000 0.528 66 T N 3.313 117.977 114.554 0.183 0.000 2.786 66 T HA 0.480 4.830 4.350 0.000 0.000 0.283 66 T C -0.381 174.265 174.700 -0.090 0.000 0.992 66 T CA -0.496 61.663 62.100 0.098 0.000 0.954 66 T CB 0.338 69.278 68.868 0.121 0.000 0.934 66 T HN 0.330 nan 8.240 nan 0.000 0.440 67 L N 3.447 124.551 121.223 -0.198 0.000 2.334 67 L HA 0.536 4.876 4.340 0.000 0.000 0.275 67 L C 0.117 176.728 176.870 -0.431 0.000 1.036 67 L CA -1.170 53.529 54.840 -0.234 0.000 0.807 67 L CB 0.884 42.852 42.059 -0.151 0.000 1.231 67 L HN 0.546 nan 8.230 nan 0.000 0.438 68 H N 3.024 122.149 119.070 0.091 0.000 2.504 68 H HA 0.323 4.879 4.556 0.000 0.000 0.322 68 H C -0.780 174.567 175.328 0.033 0.000 1.055 68 H CA -0.733 55.348 56.048 0.056 0.000 1.231 68 H CB 2.288 32.080 29.762 0.049 0.000 1.417 68 H HN 0.269 nan 8.280 nan 0.000 0.472 69 L N 4.774 126.055 121.223 0.097 0.000 2.264 69 L HA 0.398 4.738 4.340 0.000 0.000 0.289 69 L C -0.939 175.967 176.870 0.061 0.000 1.044 69 L CA -0.261 54.613 54.840 0.057 0.000 0.807 69 L CB 0.664 42.742 42.059 0.032 0.000 1.192 69 L HN 0.299 nan 8.230 nan 0.000 0.425 70 V N 5.548 125.489 119.914 0.046 0.000 3.007 70 V HA 0.480 4.600 4.120 0.000 0.000 0.311 70 V C -0.043 176.064 176.094 0.023 0.000 1.120 70 V CA -0.644 61.677 62.300 0.035 0.000 0.980 70 V CB 1.810 33.655 31.823 0.037 0.000 1.033 70 V HN 0.693 nan 8.190 nan 0.000 0.429 71 L N 1.935 123.169 121.223 0.018 0.000 2.664 71 L HA 0.665 5.005 4.340 0.000 0.000 0.166 71 L C 0.331 177.208 176.870 0.011 0.000 1.824 71 L CA -0.254 54.594 54.840 0.013 0.000 3.021 71 L CB 0.111 42.176 42.059 0.011 0.000 2.992 71 L HN 0.576 nan 8.230 nan 0.000 0.755 72 R N -0.668 119.838 120.500 0.009 0.000 2.566 72 R HA 0.506 4.846 4.340 0.000 0.000 0.271 72 R C -1.618 174.686 176.300 0.006 0.000 1.071 72 R CA -0.502 55.602 56.100 0.008 0.000 0.915 72 R CB 1.455 31.760 30.300 0.008 0.000 1.228 72 R HN 0.272 nan 8.270 nan 0.000 0.449 73 L N 4.468 125.694 121.223 0.005 0.000 2.504 73 L HA 0.433 4.773 4.340 0.000 0.000 0.249 73 L C 0.122 176.995 176.870 0.004 0.000 1.120 73 L CA -0.490 54.352 54.840 0.004 0.000 0.997 73 L CB 0.566 42.627 42.059 0.003 0.000 1.349 73 L HN 0.419 nan 8.230 nan 0.000 0.439 74 R N 0.913 121.416 120.500 0.004 0.000 2.698 74 R HA 0.422 4.762 4.340 0.000 0.000 0.266 74 R C 0.531 176.833 176.300 0.003 0.000 1.026 74 R CA 0.405 56.507 56.100 0.004 0.000 1.102 74 R CB 0.626 30.928 30.300 0.004 0.000 0.978 74 R HN 0.628 nan 8.270 nan 0.000 0.436 75 G N 0.000 108.802 108.800 0.003 0.000 5.446 75 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 75 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 75 G CA 0.000 45.102 45.100 0.003 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925