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 1ocr_1_I DATA FIRST_RESID 1 DATA SEQUENCE STALAKPQMR GLLARRLRFH IVGAFMVSLG FATFYKFAVA EKRKKAYADF DATA SEQUENCE YRNYDSMKDF EEMRKAGIFQ SAK 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 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.601 174.600 0.002 0.000 0.000 1 S CA 0.000 58.201 58.200 0.002 0.000 0.000 1 S CB 0.000 63.201 63.200 0.002 0.000 0.000 2 T N 1.578 116.133 114.554 0.002 0.000 2.829 2 T HA 0.798 5.148 4.350 -0.000 0.000 0.280 2 T C 0.385 175.087 174.700 0.002 0.000 0.999 2 T CA -0.081 62.020 62.100 0.002 0.000 0.983 2 T CB 1.427 70.296 68.868 0.002 0.000 0.968 2 T HN 1.321 nan 8.240 nan 0.000 0.446 3 A N 3.800 126.622 122.820 0.002 0.000 2.584 3 A HA 0.290 4.610 4.320 -0.000 0.000 0.239 3 A C 0.333 177.919 177.584 0.003 0.000 1.043 3 A CA -0.159 51.879 52.037 0.003 0.000 0.756 3 A CB -0.288 18.714 19.000 0.002 0.000 0.963 3 A HN 0.645 nan 8.150 nan 0.000 0.511 4 L N 1.483 122.708 121.223 0.003 0.000 2.436 4 L HA 0.442 4.782 4.340 -0.000 0.000 0.265 4 L C 1.096 177.969 176.870 0.004 0.000 1.168 4 L CA 0.388 55.231 54.840 0.004 0.000 0.815 4 L CB 0.377 42.439 42.059 0.004 0.000 1.109 4 L HN 0.869 nan 8.230 nan 0.000 0.462 5 A N 3.149 125.971 122.820 0.004 0.000 2.287 5 A HA 0.274 4.594 4.320 -0.000 0.000 0.273 5 A C 0.282 177.869 177.584 0.005 0.000 1.091 5 A CA -0.520 51.519 52.037 0.004 0.000 0.817 5 A CB 0.211 19.213 19.000 0.004 0.000 1.069 5 A HN 0.706 nan 8.150 nan 0.000 0.492 6 K N 1.800 122.202 120.400 0.004 0.000 2.383 6 K HA 0.282 4.602 4.320 -0.000 0.000 0.286 6 K C -1.912 174.692 176.600 0.006 0.000 1.051 6 K CA -1.043 55.247 56.287 0.005 0.000 0.974 6 K CB 0.292 32.795 32.500 0.005 0.000 0.968 6 K HN 0.646 nan 8.250 nan 0.000 0.475 7 P HA 0.094 nan 4.420 nan 0.000 0.284 7 P C -1.253 176.053 177.300 0.010 0.000 1.292 7 P CA -0.626 62.479 63.100 0.009 0.000 0.800 7 P CB 0.682 32.388 31.700 0.010 0.000 1.188 8 Q N 0.029 119.836 119.800 0.012 0.000 2.296 8 Q HA 0.232 4.572 4.340 -0.000 0.000 0.262 8 Q C 0.169 176.177 176.000 0.014 0.000 0.981 8 Q CA 0.769 56.579 55.803 0.013 0.000 0.905 8 Q CB 0.531 29.279 28.738 0.016 0.000 1.186 8 Q HN 0.385 nan 8.270 nan 0.000 0.399 9 M N 2.663 122.270 119.600 0.012 0.000 2.279 9 M HA 0.298 4.778 4.480 -0.000 0.000 0.306 9 M C -0.226 176.081 176.300 0.012 0.000 0.965 9 M CA 0.085 55.392 55.300 0.011 0.000 1.038 9 M CB 0.823 33.428 32.600 0.009 0.000 1.636 9 M HN 0.358 nan 8.290 nan 0.000 0.574 10 R N 0.155 120.663 120.500 0.013 0.000 2.711 10 R HA 0.646 4.986 4.340 -0.000 0.000 0.284 10 R C 0.603 176.913 176.300 0.016 0.000 0.968 10 R CA -0.473 55.635 56.100 0.013 0.000 0.924 10 R CB 1.033 31.340 30.300 0.011 0.000 1.162 10 R HN 0.215 nan 8.270 nan 0.000 0.465 11 G N 1.590 110.400 108.800 0.017 0.000 2.323 11 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.292 11 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.292 11 G C 0.447 175.363 174.900 0.027 0.000 1.040 11 G CA 0.259 45.371 45.100 0.021 0.000 0.942 11 G HN 0.576 nan 8.290 nan 0.000 0.506 12 L N -1.358 119.879 121.223 0.024 0.000 2.156 12 L HA 0.077 4.417 4.340 -0.000 0.000 0.208 12 L C 2.762 179.650 176.870 0.030 0.000 1.095 12 L CA 1.244 56.101 54.840 0.029 0.000 0.770 12 L CB -0.333 41.739 42.059 0.023 0.000 0.914 12 L HN 0.406 nan 8.230 nan 0.000 0.439 13 L N -0.070 121.165 121.223 0.021 0.000 2.068 13 L HA -0.016 4.324 4.340 -0.000 0.000 0.204 13 L C 2.643 179.528 176.870 0.026 0.000 1.076 13 L CA 1.786 56.635 54.840 0.014 0.000 0.753 13 L CB -0.578 41.484 42.059 0.005 0.000 0.910 13 L HN 0.111 nan 8.230 nan 0.000 0.439 14 A N -0.073 122.766 122.820 0.031 0.000 1.883 14 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 14 A C 2.517 180.140 177.584 0.064 0.000 1.186 14 A CA 1.955 54.016 52.037 0.041 0.000 0.624 14 A CB -0.753 18.268 19.000 0.035 0.000 0.822 14 A HN 0.528 nan 8.150 nan 0.000 0.444 15 R N -0.425 120.115 120.500 0.066 0.000 2.103 15 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 15 R C 2.429 178.817 176.300 0.147 0.000 1.142 15 R CA 1.921 58.077 56.100 0.093 0.000 0.960 15 R CB -0.334 30.012 30.300 0.076 0.000 0.858 15 R HN 0.558 nan 8.270 nan 0.000 0.439 16 R N 0.306 120.879 120.500 0.122 0.000 2.075 16 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 16 R C 2.345 178.734 176.300 0.148 0.000 1.126 16 R CA 1.459 57.645 56.100 0.144 0.000 0.963 16 R CB -0.353 29.961 30.300 0.023 0.000 0.858 16 R HN 0.310 nan 8.270 nan 0.000 0.435 17 L N 1.432 122.706 121.223 0.084 0.000 1.989 17 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 17 L C 2.565 179.526 176.870 0.151 0.000 1.071 17 L CA 1.949 56.837 54.840 0.081 0.000 0.749 17 L CB -0.613 41.479 42.059 0.054 0.000 0.890 17 L HN 0.115 nan 8.230 nan 0.000 0.431 18 R N -1.479 119.113 120.500 0.153 0.000 2.133 18 R HA -0.266 4.074 4.340 -0.000 0.000 0.247 18 R C 2.234 178.688 176.300 0.257 0.000 1.151 18 R CA 2.158 58.358 56.100 0.166 0.000 0.971 18 R CB -0.528 29.849 30.300 0.129 0.000 0.866 18 R HN 0.509 nan 8.270 nan 0.000 0.447 19 F N 0.560 120.582 119.950 0.120 0.000 2.053 19 F HA -0.073 4.454 4.527 -0.000 0.000 0.292 19 F C 1.752 177.592 175.800 0.067 0.000 1.125 19 F CA 1.822 59.871 58.000 0.082 0.000 1.193 19 F CB -1.182 37.868 39.000 0.083 0.000 0.996 19 F HN 0.055 nan 8.300 nan 0.000 0.470 20 H N -0.083 118.883 119.070 -0.174 0.000 2.457 20 H HA -0.105 4.451 4.556 -0.000 0.000 0.297 20 H C 2.072 177.378 175.328 -0.036 0.000 1.092 20 H CA 1.586 57.461 56.048 -0.288 0.000 1.309 20 H CB -0.634 28.950 29.762 -0.296 0.000 1.382 20 H HN 0.274 nan 8.280 nan 0.000 0.535 21 I N -0.151 120.526 120.570 0.178 0.000 2.423 21 I HA -0.211 3.959 4.170 -0.000 0.000 0.254 21 I C 1.938 178.226 176.117 0.285 0.000 1.151 21 I CA 0.782 62.206 61.300 0.207 0.000 1.421 21 I CB -0.207 37.917 38.000 0.207 0.000 1.079 21 I HN 0.069 nan 8.210 nan 0.000 0.431 22 V N 0.141 120.195 119.914 0.234 0.000 2.283 22 V HA -0.126 3.994 4.120 -0.000 0.000 0.243 22 V C 2.507 178.727 176.094 0.210 0.000 1.039 22 V CA 1.837 64.277 62.300 0.233 0.000 1.016 22 V CB -1.403 30.546 31.823 0.210 0.000 0.650 22 V HN 0.517 nan 8.190 nan 0.000 0.449 23 G N -0.481 108.391 108.800 0.119 0.000 2.462 23 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.220 23 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.220 23 G C 1.697 176.635 174.900 0.063 0.000 1.121 23 G CA 1.082 46.211 45.100 0.049 0.000 0.758 23 G HN 0.599 nan 8.290 nan 0.000 0.559 24 A N 0.269 123.132 122.820 0.071 0.000 1.898 24 A HA 0.201 4.521 4.320 -0.000 0.000 0.216 24 A C 2.119 179.683 177.584 -0.034 0.000 1.181 24 A CA 1.064 53.100 52.037 -0.001 0.000 0.620 24 A CB -0.447 18.526 19.000 -0.045 0.000 0.819 24 A HN 0.286 nan 8.150 nan 0.000 0.442 25 F N -0.544 119.431 119.950 0.042 0.000 2.186 25 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 25 F C 2.554 178.392 175.800 0.064 0.000 1.090 25 F CA 1.301 59.330 58.000 0.048 0.000 1.307 25 F CB -0.213 38.814 39.000 0.046 0.000 1.019 25 F HN 0.082 nan 8.300 nan 0.000 0.489 26 M N -0.456 119.287 119.600 0.238 0.000 2.080 26 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 26 M C 2.325 178.714 176.300 0.149 0.000 1.068 26 M CA 1.323 56.726 55.300 0.171 0.000 1.109 26 M CB -1.410 31.270 32.600 0.135 0.000 1.342 26 M HN -0.003 nan 8.290 nan 0.000 0.405 27 V N -0.330 119.663 119.914 0.131 0.000 2.307 27 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 27 V C 2.493 178.729 176.094 0.237 0.000 1.045 27 V CA 1.803 64.208 62.300 0.174 0.000 1.024 27 V CB -0.899 31.010 31.823 0.143 0.000 0.651 27 V HN 0.424 nan 8.190 nan 0.000 0.449 28 S N 0.231 115.990 115.700 0.099 0.000 2.359 28 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 28 S C 1.871 176.560 174.600 0.149 0.000 1.035 28 S CA 1.601 59.831 58.200 0.050 0.000 1.018 28 S CB -0.400 62.725 63.200 -0.126 0.000 0.876 28 S HN 0.471 nan 8.310 nan 0.000 0.448 29 L N 0.963 122.284 121.223 0.163 0.000 2.291 29 L HA -0.000 4.340 4.340 -0.000 0.000 0.214 29 L C 2.553 179.539 176.870 0.194 0.000 1.120 29 L CA 0.672 55.617 54.840 0.175 0.000 0.799 29 L CB -0.898 41.269 42.059 0.178 0.000 0.925 29 L HN 0.396 nan 8.230 nan 0.000 0.446 30 G N 0.032 108.956 108.800 0.206 0.000 2.464 30 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.214 30 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.214 30 G C 1.320 176.341 174.900 0.202 0.000 1.218 30 G CA 0.447 45.645 45.100 0.164 0.000 0.794 30 G HN 0.156 nan 8.290 nan 0.000 0.542 31 F N 1.958 121.968 119.950 0.101 0.000 2.120 31 F HA -0.075 4.452 4.527 -0.000 0.000 0.300 31 F C 3.101 179.037 175.800 0.227 0.000 1.095 31 F CA 1.265 59.350 58.000 0.142 0.000 1.249 31 F CB -0.408 38.629 39.000 0.062 0.000 0.995 31 F HN 0.247 nan 8.300 nan 0.000 0.480 32 A N -0.023 123.004 122.820 0.344 0.000 1.858 32 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 32 A C 2.303 179.999 177.584 0.186 0.000 1.190 32 A CA 2.597 54.767 52.037 0.221 0.000 0.617 32 A CB -1.524 17.555 19.000 0.131 0.000 0.827 32 A HN 0.435 nan 8.150 nan 0.000 0.443 33 T N -3.117 111.534 114.554 0.162 0.000 2.867 33 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 33 T C 1.693 176.455 174.700 0.103 0.000 1.057 33 T CA 1.513 63.651 62.100 0.064 0.000 1.136 33 T CB -0.530 68.443 68.868 0.175 0.000 0.874 33 T HN 0.400 nan 8.240 nan 0.000 0.466 34 F N 1.005 121.014 119.950 0.098 0.000 2.113 34 F HA -0.014 4.513 4.527 -0.000 0.000 0.297 34 F C 2.209 178.057 175.800 0.079 0.000 1.103 34 F CA 0.872 58.931 58.000 0.100 0.000 1.248 34 F CB -0.655 38.360 39.000 0.025 0.000 0.999 34 F HN 0.167 nan 8.300 nan 0.000 0.475 35 Y N 1.423 121.736 120.300 0.022 0.000 2.224 35 Y HA -0.234 4.316 4.550 -0.000 0.000 0.289 35 Y C 2.567 178.339 175.900 -0.214 0.000 1.146 35 Y CA 2.314 60.355 58.100 -0.098 0.000 1.182 35 Y CB -0.576 37.925 38.460 0.068 0.000 0.983 35 Y HN 0.185 nan 8.280 nan 0.000 0.524 36 K N -0.456 119.862 120.400 -0.136 0.000 1.978 36 K HA -0.211 4.109 4.320 -0.000 0.000 0.214 36 K C 1.780 178.100 176.600 -0.467 0.000 1.049 36 K CA 2.334 58.409 56.287 -0.354 0.000 0.939 36 K CB -0.585 31.572 32.500 -0.572 0.000 0.721 36 K HN 0.253 nan 8.250 nan 0.000 0.441 37 F N 0.660 120.511 119.950 -0.166 0.000 2.113 37 F HA -0.007 4.520 4.527 -0.000 0.000 0.297 37 F C 2.461 178.088 175.800 -0.287 0.000 1.103 37 F CA 1.131 59.021 58.000 -0.183 0.000 1.248 37 F CB -0.913 38.015 39.000 -0.119 0.000 0.999 37 F HN 0.187 nan 8.300 nan 0.000 0.475 38 A N -0.825 121.796 122.820 -0.332 0.000 2.119 38 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 38 A C 2.003 179.344 177.584 -0.405 0.000 1.153 38 A CA 1.698 53.467 52.037 -0.447 0.000 0.692 38 A CB -0.555 17.886 19.000 -0.932 0.000 0.799 38 A HN 0.224 nan 8.150 nan 0.000 0.458 39 V N -2.261 117.349 119.914 -0.507 0.000 3.278 39 V HA 0.175 4.295 4.120 -0.000 0.000 0.215 39 V C 2.647 178.513 176.094 -0.380 0.000 1.287 39 V CA 0.691 62.674 62.300 -0.528 0.000 1.302 39 V CB -0.808 30.401 31.823 -1.024 0.000 1.228 39 V HN 0.406 nan 8.190 nan 0.000 0.523 40 A N 0.359 122.930 122.820 -0.414 0.000 1.841 40 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 40 A C 2.027 179.547 177.584 -0.105 0.000 1.199 40 A CA 2.065 53.987 52.037 -0.192 0.000 0.621 40 A CB -0.637 18.285 19.000 -0.130 0.000 0.835 40 A HN 0.510 nan 8.150 nan 0.000 0.445 41 E N -0.078 120.070 120.200 -0.086 0.000 2.070 41 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 41 E C 1.989 178.597 176.600 0.013 0.000 1.004 41 E CA 1.510 57.916 56.400 0.010 0.000 0.805 41 E CB -0.451 29.325 29.700 0.128 0.000 0.744 41 E HN 0.709 nan 8.360 nan 0.000 0.451 42 K N 1.207 121.593 120.400 -0.022 0.000 2.074 42 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 42 K C 2.217 178.828 176.600 0.020 0.000 1.048 42 K CA 1.620 57.899 56.287 -0.013 0.000 0.926 42 K CB -0.124 32.343 32.500 -0.055 0.000 0.713 42 K HN 0.011 nan 8.250 nan 0.000 0.444 43 R N 0.730 121.240 120.500 0.017 0.000 2.115 43 R HA -0.087 4.253 4.340 -0.000 0.000 0.226 43 R C 1.915 178.316 176.300 0.168 0.000 1.100 43 R CA 1.357 57.519 56.100 0.102 0.000 0.980 43 R CB 0.008 30.346 30.300 0.064 0.000 0.875 43 R HN 0.046 nan 8.270 nan 0.000 0.445 44 K N 0.597 121.046 120.400 0.082 0.000 2.148 44 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 44 K C 2.030 178.711 176.600 0.136 0.000 1.050 44 K CA 1.428 57.767 56.287 0.086 0.000 0.942 44 K CB 0.035 32.560 32.500 0.042 0.000 0.724 44 K HN 0.097 nan 8.250 nan 0.000 0.446 45 K N 0.154 120.620 120.400 0.110 0.000 2.044 45 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 45 K C 2.080 178.750 176.600 0.116 0.000 1.049 45 K CA 1.007 57.353 56.287 0.099 0.000 0.945 45 K CB -0.078 32.460 32.500 0.064 0.000 0.724 45 K HN 0.116 nan 8.250 nan 0.000 0.440 46 A N 0.464 123.351 122.820 0.111 0.000 1.917 46 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 46 A C 1.919 179.511 177.584 0.012 0.000 1.182 46 A CA 1.574 53.639 52.037 0.047 0.000 0.633 46 A CB -0.896 18.108 19.000 0.007 0.000 0.819 46 A HN 0.433 nan 8.150 nan 0.000 0.448 47 Y N -0.541 119.802 120.300 0.072 0.000 2.263 47 Y HA 0.069 4.619 4.550 -0.000 0.000 0.292 47 Y C 2.859 178.898 175.900 0.233 0.000 1.130 47 Y CA 0.673 58.861 58.100 0.147 0.000 1.179 47 Y CB -0.447 38.094 38.460 0.136 0.000 0.998 47 Y HN 0.330 nan 8.280 nan 0.000 0.532 48 A N -0.060 122.934 122.820 0.289 0.000 1.898 48 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 48 A C 1.803 179.496 177.584 0.181 0.000 1.181 48 A CA 1.962 54.132 52.037 0.222 0.000 0.620 48 A CB -0.596 18.494 19.000 0.151 0.000 0.819 48 A HN 0.304 nan 8.150 nan 0.000 0.442 49 D N -1.200 119.282 120.400 0.137 0.000 2.117 49 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 49 D C 1.590 177.938 176.300 0.080 0.000 0.982 49 D CA 0.991 55.044 54.000 0.089 0.000 0.828 49 D CB -0.397 40.439 40.800 0.060 0.000 0.967 49 D HN 0.439 nan 8.370 nan 0.000 0.464 50 F N 0.367 120.261 119.950 -0.093 0.000 2.075 50 F HA -0.231 4.296 4.527 -0.000 0.000 0.297 50 F C 1.672 177.349 175.800 -0.204 0.000 1.113 50 F CA 1.378 59.237 58.000 -0.234 0.000 1.218 50 F CB -0.387 38.316 39.000 -0.496 0.000 0.984 50 F HN -0.050 nan 8.300 nan 0.000 0.472 51 Y N 0.066 120.510 120.300 0.240 0.000 2.553 51 Y HA 0.032 4.582 4.550 -0.000 0.000 0.303 51 Y C 2.196 178.175 175.900 0.131 0.000 1.194 51 Y CA 0.546 58.752 58.100 0.177 0.000 1.305 51 Y CB -0.628 37.937 38.460 0.175 0.000 1.045 51 Y HN 0.072 nan 8.280 nan 0.000 0.514 52 R N 1.220 121.831 120.500 0.185 0.000 2.055 52 R HA -0.022 4.318 4.340 -0.000 0.000 0.226 52 R C 0.032 176.384 176.300 0.087 0.000 1.135 52 R CA 1.656 57.830 56.100 0.124 0.000 0.959 52 R CB -0.211 30.137 30.300 0.080 0.000 0.854 52 R HN 0.196 nan 8.270 nan 0.000 0.431 53 N N -0.033 118.687 118.700 0.033 0.000 3.040 53 N HA 0.097 4.837 4.740 -0.000 0.000 0.305 53 N C -1.841 173.653 175.510 -0.027 0.000 1.611 53 N CA -0.347 52.702 53.050 -0.002 0.000 1.049 53 N CB 0.880 39.348 38.487 -0.032 0.000 1.342 53 N HN 0.166 nan 8.380 nan 0.000 0.497 54 Y N 0.910 121.149 120.300 -0.102 0.000 2.393 54 Y HA 0.395 4.945 4.550 -0.000 0.000 0.341 54 Y C -1.165 174.721 175.900 -0.023 0.000 0.988 54 Y CA -1.112 56.904 58.100 -0.140 0.000 1.078 54 Y CB 1.209 39.583 38.460 -0.145 0.000 1.203 54 Y HN 0.081 nan 8.280 nan 0.000 0.453 55 D N 3.131 123.072 120.400 -0.764 0.000 2.462 55 D HA 0.164 4.804 4.640 -0.000 0.000 0.245 55 D C 0.490 176.317 176.300 -0.787 0.000 1.122 55 D CA -0.022 53.656 54.000 -0.536 0.000 0.864 55 D CB 1.506 42.139 40.800 -0.278 0.000 1.098 55 D HN 0.678 nan 8.370 nan 0.000 0.541 56 S N 3.119 118.485 115.700 -0.557 0.000 2.399 56 S HA -0.232 4.238 4.470 -0.000 0.000 0.231 56 S C 1.798 176.385 174.600 -0.021 0.000 1.022 56 S CA 0.567 58.645 58.200 -0.203 0.000 0.983 56 S CB -0.089 63.186 63.200 0.125 0.000 0.803 56 S HN 0.478 nan 8.310 nan 0.000 0.480 57 M N 2.196 121.774 119.600 -0.036 0.000 2.156 57 M HA 0.124 4.604 4.480 -0.000 0.000 0.264 57 M C 2.129 178.485 176.300 0.094 0.000 1.067 57 M CA 1.534 56.879 55.300 0.075 0.000 1.131 57 M CB -0.528 32.090 32.600 0.030 0.000 1.368 57 M HN 0.351 nan 8.290 nan 0.000 0.416 58 K N -0.521 119.861 120.400 -0.031 0.000 2.032 58 K HA -0.247 4.073 4.320 -0.000 0.000 0.209 58 K C 1.755 178.347 176.600 -0.013 0.000 1.048 58 K CA 2.154 58.418 56.287 -0.039 0.000 0.927 58 K CB -0.491 31.948 32.500 -0.101 0.000 0.712 58 K HN 0.305 nan 8.250 nan 0.000 0.441 59 D N -0.023 120.358 120.400 -0.031 0.000 2.104 59 D HA -0.201 4.439 4.640 -0.000 0.000 0.194 59 D C 1.787 178.177 176.300 0.151 0.000 0.994 59 D CA 1.054 55.095 54.000 0.069 0.000 0.830 59 D CB -0.254 40.629 40.800 0.139 0.000 0.959 59 D HN 0.278 nan 8.370 nan 0.000 0.452 60 F N 1.619 121.630 119.950 0.101 0.000 2.069 60 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 60 F C 2.163 178.079 175.800 0.195 0.000 1.113 60 F CA 1.527 59.636 58.000 0.182 0.000 1.214 60 F CB -0.403 38.647 39.000 0.082 0.000 0.978 60 F HN -0.119 nan 8.300 nan 0.000 0.474 61 E N 0.821 120.912 120.200 -0.183 0.000 2.070 61 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 61 E C 2.162 178.632 176.600 -0.216 0.000 1.004 61 E CA 1.911 58.157 56.400 -0.255 0.000 0.805 61 E CB -0.633 29.047 29.700 -0.034 0.000 0.744 61 E HN 0.642 nan 8.360 nan 0.000 0.451 62 E N 0.068 120.200 120.200 -0.114 0.000 2.085 62 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 62 E C 2.194 178.718 176.600 -0.126 0.000 0.994 62 E CA 1.137 57.484 56.400 -0.088 0.000 0.801 62 E CB -0.193 29.481 29.700 -0.044 0.000 0.743 62 E HN 0.275 nan 8.360 nan 0.000 0.453 63 M N 0.004 119.517 119.600 -0.145 0.000 2.200 63 M HA -0.119 4.361 4.480 -0.000 0.000 0.265 63 M C 2.497 178.614 176.300 -0.304 0.000 1.066 63 M CA 1.104 56.267 55.300 -0.229 0.000 1.127 63 M CB -0.147 32.350 32.600 -0.171 0.000 1.379 63 M HN -0.008 nan 8.290 nan 0.000 0.420 64 R N 0.983 121.326 120.500 -0.262 0.000 2.070 64 R HA -0.145 4.195 4.340 -0.000 0.000 0.233 64 R C 1.974 178.209 176.300 -0.107 0.000 1.137 64 R CA 1.542 57.557 56.100 -0.143 0.000 0.945 64 R CB -0.041 30.012 30.300 -0.412 0.000 0.845 64 R HN 0.266 nan 8.270 nan 0.000 0.430 65 K N -0.190 120.133 120.400 -0.129 0.000 2.209 65 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 65 K C 1.813 178.367 176.600 -0.077 0.000 1.048 65 K CA 1.166 57.405 56.287 -0.080 0.000 0.940 65 K CB -0.025 32.433 32.500 -0.070 0.000 0.729 65 K HN 0.245 nan 8.250 nan 0.000 0.451 66 A N 0.697 123.451 122.820 -0.109 0.000 2.206 66 A HA 0.125 4.445 4.320 -0.000 0.000 0.211 66 A C 1.408 178.930 177.584 -0.104 0.000 1.158 66 A CA 0.952 52.927 52.037 -0.104 0.000 0.761 66 A CB -0.337 18.588 19.000 -0.124 0.000 0.801 66 A HN 0.412 nan 8.150 nan 0.000 0.473 67 G N -0.106 108.630 108.800 -0.106 0.000 2.160 67 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.244 67 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.244 67 G C 0.756 175.591 174.900 -0.109 0.000 1.022 67 G CA 0.617 45.674 45.100 -0.073 0.000 0.741 67 G HN 1.229 nan 8.290 nan 0.000 0.508 68 I N -3.656 116.768 120.570 -0.244 0.000 2.480 68 I HA 0.409 4.579 4.170 -0.000 0.000 0.251 68 I C 1.361 177.330 176.117 -0.246 0.000 1.124 68 I CA -0.017 61.100 61.300 -0.305 0.000 1.444 68 I CB -0.178 37.547 38.000 -0.457 0.000 1.098 68 I HN -0.029 nan 8.210 nan 0.000 0.428 69 F N 2.704 122.669 119.950 0.025 0.000 2.444 69 F HA 0.185 4.712 4.527 -0.000 0.000 0.331 69 F C 1.701 177.530 175.800 0.049 0.000 1.167 69 F CA -0.377 57.659 58.000 0.060 0.000 1.262 69 F CB 0.459 39.527 39.000 0.114 0.000 1.196 69 F HN 0.147 nan 8.300 nan 0.000 0.583 70 Q N -0.895 119.074 119.800 0.281 0.000 2.281 70 Q HA 0.107 4.447 4.340 -0.000 0.000 0.215 70 Q C 0.779 176.859 176.000 0.134 0.000 0.867 70 Q CA 0.628 56.526 55.803 0.158 0.000 0.940 70 Q CB 0.221 29.024 28.738 0.108 0.000 1.111 70 Q HN 0.626 nan 8.270 nan 0.000 0.513 71 S N -0.497 115.295 115.700 0.154 0.000 2.559 71 S HA 0.593 5.063 4.470 -0.000 0.000 0.226 71 S C 0.493 175.146 174.600 0.089 0.000 1.000 71 S CA -0.056 58.195 58.200 0.085 0.000 0.948 71 S CB 1.126 64.346 63.200 0.034 0.000 0.870 71 S HN 0.366 nan 8.310 nan 0.000 0.497 72 A N 1.802 124.722 122.820 0.166 0.000 2.768 72 A HA 0.610 4.930 4.320 -0.000 0.000 0.298 72 A C -0.315 177.399 177.584 0.218 0.000 1.159 72 A CA -0.796 51.357 52.037 0.192 0.000 0.783 72 A CB 0.801 19.962 19.000 0.268 0.000 1.333 72 A HN 0.107 nan 8.150 nan 0.000 0.412 73 K N 0.000 120.483 120.400 0.138 0.000 2.780 73 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 73 K CA 0.000 56.347 56.287 0.100 0.000 0.838 73 K CB 0.000 32.541 32.500 0.069 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543