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 1f7y_1_A DATA FIRST_RESID 1 DATA SEQUENCE PITKEEKQKV XQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLXXVG QRRRLLRYLQ REDPERYRXL IEKLGI 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.292 177.300 -0.014 0.000 1.155 1 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 1 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 2 I N -0.796 119.769 120.570 -0.008 0.000 4.788 2 I HA -0.346 3.824 4.170 0.000 0.000 0.041 2 I C 0.219 176.334 176.117 -0.003 0.000 0.631 2 I CA 1.804 63.100 61.300 -0.006 0.000 0.589 2 I CB -2.449 35.543 38.000 -0.012 0.000 0.571 2 I HN 0.348 nan 8.210 nan 0.000 0.153 3 T N 0.050 114.602 114.554 -0.005 0.000 0.541 3 T HA -0.141 4.209 4.350 0.000 0.000 0.774 3 T C 0.358 175.057 174.700 -0.001 0.000 0.992 3 T CA 0.570 62.669 62.100 -0.003 0.000 4.077 3 T CB -0.276 68.592 68.868 0.000 0.000 2.303 3 T HN 0.448 nan 8.240 nan 0.000 0.398 4 K N 1.032 121.432 120.400 -0.000 0.000 2.103 4 K HA -0.061 4.260 4.320 0.000 0.000 0.207 4 K C 1.864 178.467 176.600 0.004 0.000 1.048 4 K CA 1.949 58.237 56.287 0.001 0.000 0.930 4 K CB -0.118 32.383 32.500 0.001 0.000 0.716 4 K HN 0.726 nan 8.250 nan 0.000 0.444 5 E N 0.075 120.278 120.200 0.005 0.000 2.428 5 E HA -0.144 4.206 4.350 0.000 0.000 0.199 5 E C 0.376 176.982 176.600 0.009 0.000 1.172 5 E CA 0.333 56.736 56.400 0.007 0.000 0.941 5 E CB 0.170 29.874 29.700 0.006 0.000 1.001 5 E HN 0.184 nan 8.360 nan 0.000 0.501 6 E N -1.028 119.177 120.200 0.009 0.000 3.902 6 E HA -0.018 4.332 4.350 0.000 0.000 0.247 6 E C 1.292 177.900 176.600 0.012 0.000 1.284 6 E CA 0.126 56.533 56.400 0.012 0.000 1.773 6 E CB -0.531 29.173 29.700 0.007 0.000 1.684 6 E HN 0.008 nan 8.360 nan 0.000 0.762 7 K N 1.571 121.974 120.400 0.004 0.000 2.103 7 K HA -0.141 4.179 4.320 0.000 0.000 0.207 7 K C 2.091 178.694 176.600 0.006 0.000 1.048 7 K CA 1.909 58.196 56.287 -0.001 0.000 0.930 7 K CB 0.102 32.597 32.500 -0.008 0.000 0.716 7 K HN 0.004 nan 8.250 nan 0.000 0.444 8 Q N 0.221 120.025 119.800 0.007 0.000 2.187 8 Q HA -0.105 4.235 4.340 0.000 0.000 0.199 8 Q C 1.682 177.692 176.000 0.017 0.000 0.957 8 Q CA 1.158 56.966 55.803 0.008 0.000 0.857 8 Q CB 0.183 28.924 28.738 0.005 0.000 0.929 8 Q HN 0.248 nan 8.270 nan 0.000 0.453 9 K N 0.198 120.611 120.400 0.021 0.000 2.063 9 K HA -0.101 4.219 4.320 0.000 0.000 0.208 9 K C 1.317 177.952 176.600 0.058 0.000 1.048 9 K CA 1.148 57.453 56.287 0.029 0.000 0.928 9 K CB -0.300 32.216 32.500 0.026 0.000 0.713 9 K HN 0.214 nan 8.250 nan 0.000 0.442 13 E N -0.034 120.169 120.200 0.005 0.000 2.162 13 E HA 0.083 4.433 4.350 0.000 0.000 0.193 13 E C 0.726 177.174 176.600 -0.255 0.000 0.953 13 E CA 0.442 56.771 56.400 -0.117 0.000 0.849 13 E CB 0.375 30.006 29.700 -0.116 0.000 0.810 13 E HN 0.136 nan 8.360 nan 0.000 0.470 14 F N 1.225 121.145 119.950 -0.050 0.000 2.776 14 F HA 0.342 4.869 4.527 -0.000 0.000 0.300 14 F C 0.937 176.688 175.800 -0.081 0.000 1.116 14 F CA -0.016 57.953 58.000 -0.053 0.000 1.375 14 F CB 0.197 39.170 39.000 -0.045 0.000 1.109 14 F HN -0.077 nan 8.300 nan 0.000 0.585 15 A N 0.659 123.488 122.820 0.015 0.000 2.561 15 A HA 0.075 4.395 4.320 0.000 0.000 0.234 15 A C 1.386 178.886 177.584 -0.141 0.000 1.055 15 A CA -0.152 51.807 52.037 -0.130 0.000 0.756 15 A CB 0.208 19.091 19.000 -0.194 0.000 0.986 15 A HN 0.469 nan 8.150 nan 0.000 0.505 16 R N 0.113 120.479 120.500 -0.223 0.000 2.297 16 R HA 0.241 4.581 4.340 0.000 0.000 0.197 16 R C -0.780 175.580 176.300 0.100 0.000 0.943 16 R CA 0.790 56.872 56.100 -0.030 0.000 1.038 16 R CB -0.081 30.281 30.300 0.104 0.000 0.957 16 R HN 0.779 nan 8.270 nan 0.000 0.484 17 F N -3.937 116.027 119.950 0.023 0.000 2.765 17 F HA 0.280 4.807 4.527 -0.000 0.000 0.313 17 F C -2.912 172.898 175.800 0.016 0.000 1.136 17 F CA -3.055 54.954 58.000 0.015 0.000 0.952 17 F CB 0.521 39.531 39.000 0.015 0.000 1.268 17 F HN -0.251 nan 8.300 nan 0.000 0.441 18 P HA 0.245 nan 4.420 nan 0.000 0.245 18 P C 0.656 178.062 177.300 0.177 0.000 1.347 18 P CA 1.586 64.764 63.100 0.131 0.000 1.314 18 P CB -0.144 31.628 31.700 0.121 0.000 1.679 19 G N 1.657 110.481 108.800 0.040 0.000 2.902 19 G HA2 -0.153 3.807 3.960 0.000 0.000 0.215 19 G HA3 -0.153 3.807 3.960 0.000 0.000 0.215 19 G C -0.141 174.716 174.900 -0.070 0.000 0.976 19 G CA -0.461 44.684 45.100 0.075 0.000 0.794 19 G HN 0.548 nan 8.290 nan 0.000 0.557 20 D N 1.769 121.855 120.400 -0.524 0.000 2.450 20 D HA 0.446 5.086 4.640 0.000 0.000 0.247 20 D C 1.490 177.632 176.300 -0.264 0.000 1.162 20 D CA 1.405 54.985 54.000 -0.702 0.000 0.879 20 D CB 1.096 41.200 40.800 -1.161 0.000 1.163 20 D HN 0.404 nan 8.370 nan 0.000 0.472 21 T N -0.185 114.289 114.554 -0.133 0.000 3.186 21 T HA 0.316 4.666 4.350 0.000 0.000 0.292 21 T C 0.819 175.495 174.700 -0.041 0.000 0.915 21 T CA 0.047 62.108 62.100 -0.066 0.000 0.902 21 T CB 0.139 68.990 68.868 -0.029 0.000 1.192 21 T HN 0.349 nan 8.240 nan 0.000 0.563 22 G N 1.353 110.132 108.800 -0.034 0.000 5.302 22 G HA2 0.331 4.291 3.960 0.000 0.000 0.223 22 G HA3 0.331 4.291 3.960 0.000 0.000 0.223 22 G C 0.385 175.290 174.900 0.008 0.000 0.832 22 G CA 0.170 45.263 45.100 -0.011 0.000 0.714 22 G HN 0.521 nan 8.290 nan 0.000 0.444 23 S N -0.208 115.493 115.700 0.002 0.000 2.767 23 S HA 0.318 4.788 4.470 0.000 0.000 0.253 23 S C 1.505 176.146 174.600 0.067 0.000 1.082 23 S CA 0.886 59.113 58.200 0.044 0.000 1.148 23 S CB -0.305 62.912 63.200 0.028 0.000 0.808 23 S HN 0.488 nan 8.310 nan 0.000 0.466 24 T N 1.320 115.908 114.554 0.055 0.000 12.892 24 T HA -0.309 4.041 4.350 0.000 0.000 0.418 24 T C 1.368 176.099 174.700 0.052 0.000 1.450 24 T CA 1.922 64.072 62.100 0.082 0.000 2.382 24 T CB -1.560 67.411 68.868 0.172 0.000 2.816 24 T HN 0.693 nan 8.240 nan 0.000 0.702 25 E N 1.636 121.873 120.200 0.063 0.000 2.007 25 E HA -0.049 4.301 4.350 0.000 0.000 0.194 25 E C 2.263 178.841 176.600 -0.036 0.000 0.999 25 E CA 1.629 58.059 56.400 0.050 0.000 0.811 25 E CB -1.036 28.745 29.700 0.135 0.000 0.762 25 E HN 0.518 nan 8.360 nan 0.000 0.450 26 V N 1.932 121.846 119.914 0.000 0.000 2.278 26 V HA -0.323 3.797 4.120 0.000 0.000 0.251 26 V C 2.804 178.841 176.094 -0.095 0.000 1.062 26 V CA 2.387 64.661 62.300 -0.044 0.000 1.038 26 V CB -0.665 31.144 31.823 -0.023 0.000 0.646 26 V HN 0.333 nan 8.190 nan 0.000 0.447 27 Q N -0.934 118.832 119.800 -0.058 0.000 2.096 27 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 27 Q C 2.202 178.154 176.000 -0.081 0.000 0.982 27 Q CA 2.144 57.913 55.803 -0.056 0.000 0.850 27 Q CB -0.047 28.674 28.738 -0.027 0.000 0.901 27 Q HN 0.566 nan 8.270 nan 0.000 0.422 28 V N 0.319 120.178 119.914 -0.093 0.000 2.323 28 V HA -0.214 3.906 4.120 0.000 0.000 0.244 28 V C 2.221 178.192 176.094 -0.205 0.000 1.041 28 V CA 1.496 63.730 62.300 -0.110 0.000 1.025 28 V CB -0.968 30.810 31.823 -0.074 0.000 0.656 28 V HN 0.490 nan 8.190 nan 0.000 0.451 29 A N 1.522 124.125 122.820 -0.362 0.000 1.848 29 A HA -0.250 4.070 4.320 0.000 0.000 0.217 29 A C 2.083 179.470 177.584 -0.330 0.000 1.220 29 A CA 2.533 54.215 52.037 -0.591 0.000 0.645 29 A CB -1.031 17.243 19.000 -1.210 0.000 0.842 29 A HN 0.659 nan 8.150 nan 0.000 0.451 30 L N -1.508 119.572 121.223 -0.238 0.000 2.447 30 L HA -0.012 4.328 4.340 0.000 0.000 0.225 30 L C 1.963 178.768 176.870 -0.108 0.000 1.148 30 L CA 1.487 56.247 54.840 -0.134 0.000 0.808 30 L CB -0.754 41.252 42.059 -0.087 0.000 0.928 30 L HN 0.384 nan 8.230 nan 0.000 0.448 31 L N -0.598 120.554 121.223 -0.118 0.000 2.131 31 L HA -0.069 4.271 4.340 0.000 0.000 0.206 31 L C 2.038 178.857 176.870 -0.084 0.000 1.087 31 L CA 1.301 56.088 54.840 -0.087 0.000 0.767 31 L CB -0.248 41.765 42.059 -0.077 0.000 0.917 31 L HN 0.384 nan 8.230 nan 0.000 0.441 32 T N 0.005 114.494 114.554 -0.108 0.000 3.085 32 T HA -0.092 4.258 4.350 0.000 0.000 0.263 32 T C 1.579 176.235 174.700 -0.074 0.000 1.127 32 T CA 0.525 62.571 62.100 -0.090 0.000 1.103 32 T CB 0.107 68.909 68.868 -0.111 0.000 0.921 32 T HN 0.170 nan 8.240 nan 0.000 0.510 33 L N 2.162 123.336 121.223 -0.081 0.000 2.095 33 L HA 0.078 4.418 4.340 0.000 0.000 0.204 33 L C 2.296 179.144 176.870 -0.036 0.000 1.080 33 L CA 1.474 56.282 54.840 -0.053 0.000 0.759 33 L CB -0.188 41.839 42.059 -0.053 0.000 0.914 33 L HN 0.135 nan 8.230 nan 0.000 0.439 34 R N -1.078 119.396 120.500 -0.043 0.000 2.297 34 R HA 0.082 4.423 4.340 0.000 0.000 0.197 34 R C 1.894 178.173 176.300 -0.034 0.000 0.943 34 R CA 0.334 56.412 56.100 -0.037 0.000 1.038 34 R CB -0.514 29.759 30.300 -0.044 0.000 0.957 34 R HN 0.291 nan 8.270 nan 0.000 0.484 35 I N 2.010 122.558 120.570 -0.037 0.000 2.353 35 I HA -0.140 4.030 4.170 0.000 0.000 0.248 35 I C 0.781 176.891 176.117 -0.012 0.000 1.119 35 I CA 1.225 62.505 61.300 -0.033 0.000 1.417 35 I CB -0.431 37.545 38.000 -0.039 0.000 1.078 35 I HN 0.219 nan 8.210 nan 0.000 0.421 36 N N 0.942 119.637 118.700 -0.008 0.000 2.132 36 N HA -0.170 4.570 4.740 0.000 0.000 0.187 36 N C 1.854 177.378 175.510 0.023 0.000 1.038 36 N CA 0.819 53.874 53.050 0.009 0.000 0.846 36 N CB -0.646 37.844 38.487 0.005 0.000 1.012 36 N HN 0.091 nan 8.380 nan 0.000 0.429 37 R N 0.713 121.220 120.500 0.013 0.000 2.244 37 R HA -0.093 4.247 4.340 0.000 0.000 0.252 37 R C 1.630 177.954 176.300 0.040 0.000 1.177 37 R CA 0.810 56.923 56.100 0.021 0.000 1.004 37 R CB -0.375 29.925 30.300 0.000 0.000 0.873 37 R HN 0.303 nan 8.270 nan 0.000 0.469 38 L N -1.590 119.655 121.223 0.036 0.000 2.642 38 L HA 0.279 4.619 4.340 0.000 0.000 0.233 38 L C 1.764 178.705 176.870 0.118 0.000 1.077 38 L CA 0.748 55.626 54.840 0.064 0.000 0.879 38 L CB -0.042 42.016 42.059 -0.002 0.000 1.151 38 L HN 0.049 nan 8.230 nan 0.000 0.495 39 S N -0.100 115.647 115.700 0.078 0.000 2.356 39 S HA -0.196 4.274 4.470 0.000 0.000 0.223 39 S C 1.782 176.441 174.600 0.099 0.000 1.032 39 S CA 1.837 60.086 58.200 0.083 0.000 1.005 39 S CB -0.146 63.085 63.200 0.052 0.000 0.867 39 S HN 0.604 nan 8.310 nan 0.000 0.449 40 E N -0.518 119.737 120.200 0.091 0.000 2.085 40 E HA -0.226 4.124 4.350 0.000 0.000 0.194 40 E C 1.902 178.579 176.600 0.128 0.000 0.994 40 E CA 1.487 57.941 56.400 0.089 0.000 0.801 40 E CB -0.287 29.459 29.700 0.076 0.000 0.743 40 E HN 0.737 nan 8.360 nan 0.000 0.453 41 H N 0.989 120.103 119.070 0.072 0.000 2.253 41 H HA -0.131 4.425 4.556 0.000 0.000 0.296 41 H C 1.998 177.432 175.328 0.176 0.000 1.067 41 H CA 1.972 58.083 56.048 0.106 0.000 1.245 41 H CB -0.448 29.323 29.762 0.015 0.000 1.364 41 H HN 0.040 nan 8.280 nan 0.000 0.494 42 L N 0.036 121.330 121.223 0.118 0.000 2.171 42 L HA -0.299 4.041 4.340 0.000 0.000 0.216 42 L C 2.571 179.452 176.870 0.019 0.000 1.084 42 L CA 1.376 56.259 54.840 0.072 0.000 0.771 42 L CB -0.534 41.627 42.059 0.170 0.000 0.890 42 L HN 0.319 nan 8.230 nan 0.000 0.437 43 K N -0.053 120.362 120.400 0.025 0.000 1.973 43 K HA -0.105 4.215 4.320 0.000 0.000 0.212 43 K C 2.103 178.676 176.600 -0.046 0.000 1.047 43 K CA 1.269 57.556 56.287 0.001 0.000 0.937 43 K CB -0.809 31.697 32.500 0.011 0.000 0.721 43 K HN 0.128 nan 8.250 nan 0.000 0.440 44 V N 1.162 121.035 119.914 -0.069 0.000 2.380 44 V HA -0.224 3.896 4.120 0.000 0.000 0.251 44 V C 0.377 176.223 176.094 -0.414 0.000 1.063 44 V CA 1.720 63.879 62.300 -0.236 0.000 1.055 44 V CB -0.807 30.837 31.823 -0.298 0.000 0.657 44 V HN 0.327 nan 8.190 nan 0.000 0.455 45 H N -0.610 118.324 119.070 -0.226 0.000 2.439 45 H HA 0.353 4.909 4.556 0.000 0.000 0.239 45 H C 0.801 176.064 175.328 -0.107 0.000 1.432 45 H CA -0.472 55.468 56.048 -0.181 0.000 1.373 45 H CB 0.124 29.720 29.762 -0.278 0.000 1.463 45 H HN 0.212 nan 8.280 nan 0.000 0.530 46 K N 0.904 121.310 120.400 0.010 0.000 2.504 46 K HA -0.016 4.304 4.320 0.000 0.000 0.195 46 K C 0.851 177.475 176.600 0.040 0.000 1.036 46 K CA 0.598 56.894 56.287 0.015 0.000 0.984 46 K CB 0.347 32.841 32.500 -0.009 0.000 0.788 46 K HN 0.338 nan 8.250 nan 0.000 0.488 47 K N 0.514 120.951 120.400 0.061 0.000 2.374 47 K HA -0.017 4.303 4.320 0.000 0.000 0.196 47 K C 1.105 177.779 176.600 0.123 0.000 1.023 47 K CA 0.013 56.343 56.287 0.072 0.000 1.103 47 K CB 0.343 32.873 32.500 0.050 0.000 0.848 47 K HN 0.032 nan 8.250 nan 0.000 0.528 48 D N 0.976 121.469 120.400 0.154 0.000 2.087 48 D HA -0.270 4.370 4.640 0.000 0.000 0.192 48 D C 1.285 177.762 176.300 0.295 0.000 0.993 48 D CA 1.672 55.795 54.000 0.204 0.000 0.828 48 D CB 0.107 41.041 40.800 0.223 0.000 0.968 48 D HN 0.365 nan 8.370 nan 0.000 0.448 49 H N -0.545 118.595 119.070 0.118 0.000 4.793 49 H HA -0.371 4.185 4.556 0.000 0.000 0.067 49 H C 1.757 177.183 175.328 0.164 0.000 0.575 49 H CA 2.594 58.709 56.048 0.111 0.000 1.074 49 H CB -1.572 28.242 29.762 0.086 0.000 0.820 49 H HN 0.418 nan 8.280 nan 0.000 0.816 50 H N 0.902 120.143 119.070 0.284 0.000 2.362 50 H HA -0.091 4.465 4.556 0.000 0.000 0.294 50 H C 2.572 177.901 175.328 0.002 0.000 1.113 50 H CA 2.864 58.992 56.048 0.133 0.000 1.253 50 H CB -0.239 29.644 29.762 0.201 0.000 1.363 50 H HN 0.436 nan 8.280 nan 0.000 0.494 51 S N -1.195 114.602 115.700 0.162 0.000 2.447 51 S HA -0.165 4.305 4.470 0.000 0.000 0.233 51 S C 1.954 176.576 174.600 0.037 0.000 1.006 51 S CA 0.688 58.935 58.200 0.079 0.000 0.957 51 S CB -0.260 62.996 63.200 0.094 0.000 0.773 51 S HN 0.601 nan 8.310 nan 0.000 0.507 52 H N 1.692 120.720 119.070 -0.071 0.000 2.457 52 H HA 0.032 4.588 4.556 0.000 0.000 0.294 52 H C 2.096 177.342 175.328 -0.137 0.000 1.064 52 H CA 0.985 56.977 56.048 -0.094 0.000 1.330 52 H CB 0.106 29.798 29.762 -0.117 0.000 1.395 52 H HN 0.341 nan 8.280 nan 0.000 0.541 53 R N -0.441 119.954 120.500 -0.175 0.000 2.094 53 R HA -0.140 4.200 4.340 0.000 0.000 0.239 53 R C 2.662 178.854 176.300 -0.180 0.000 1.137 53 R CA 1.366 57.344 56.100 -0.203 0.000 0.943 53 R CB -0.568 29.594 30.300 -0.230 0.000 0.850 53 R HN 0.294 nan 8.270 nan 0.000 0.433 54 G N 1.365 110.078 108.800 -0.144 0.000 2.421 54 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 54 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 54 G C 1.360 176.172 174.900 -0.147 0.000 1.143 54 G CA -0.047 44.981 45.100 -0.120 0.000 0.784 54 G HN 0.122 nan 8.290 nan 0.000 0.541 55 L N -0.089 121.013 121.223 -0.201 0.000 2.042 55 L HA 0.051 4.391 4.340 0.000 0.000 0.210 55 L C 1.350 178.074 176.870 -0.243 0.000 1.076 55 L CA 1.154 55.859 54.840 -0.225 0.000 0.749 55 L CB -0.841 41.022 42.059 -0.327 0.000 0.893 55 L HN 0.026 nan 8.230 nan 0.000 0.432 60 G N -0.004 108.771 108.800 -0.041 0.000 2.421 60 G HA2 -0.318 3.642 3.960 0.000 0.000 0.216 60 G HA3 -0.318 3.642 3.960 0.000 0.000 0.216 60 G C 1.247 176.135 174.900 -0.020 0.000 1.171 60 G CA 1.700 46.783 45.100 -0.027 0.000 0.775 60 G HN 0.481 nan 8.290 nan 0.000 0.543 61 Q N 0.484 120.267 119.800 -0.028 0.000 2.061 61 Q HA -0.086 4.254 4.340 0.000 0.000 0.204 61 Q C 2.505 178.497 176.000 -0.013 0.000 0.984 61 Q CA 1.604 57.393 55.803 -0.024 0.000 0.846 61 Q CB -0.435 28.283 28.738 -0.034 0.000 0.902 61 Q HN 0.406 nan 8.270 nan 0.000 0.421 62 R N -0.169 120.321 120.500 -0.017 0.000 2.105 62 R HA -0.135 4.206 4.340 0.000 0.000 0.239 62 R C 1.973 178.284 176.300 0.018 0.000 1.135 62 R CA 1.690 57.785 56.100 -0.008 0.000 0.967 62 R CB -0.136 30.151 30.300 -0.022 0.000 0.861 62 R HN 0.131 nan 8.270 nan 0.000 0.442 63 R N 0.704 121.214 120.500 0.017 0.000 2.153 63 R HA 0.064 4.404 4.340 0.000 0.000 0.218 63 R C 2.117 178.442 176.300 0.042 0.000 1.072 63 R CA 1.201 57.322 56.100 0.035 0.000 0.990 63 R CB -0.186 30.128 30.300 0.023 0.000 0.889 63 R HN 0.178 nan 8.270 nan 0.000 0.452 64 R N -0.451 120.067 120.500 0.030 0.000 2.115 64 R HA 0.056 4.396 4.340 0.000 0.000 0.226 64 R C 2.055 178.401 176.300 0.077 0.000 1.100 64 R CA 1.181 57.303 56.100 0.038 0.000 0.980 64 R CB -0.216 30.092 30.300 0.014 0.000 0.875 64 R HN 0.212 nan 8.270 nan 0.000 0.445 65 L N 0.148 121.416 121.223 0.076 0.000 2.005 65 L HA -0.182 4.158 4.340 0.000 0.000 0.207 65 L C 2.140 179.123 176.870 0.187 0.000 1.072 65 L CA 0.768 55.686 54.840 0.130 0.000 0.744 65 L CB -0.462 41.645 42.059 0.080 0.000 0.895 65 L HN 0.128 nan 8.230 nan 0.000 0.433 66 L N 0.032 121.341 121.223 0.142 0.000 2.013 66 L HA -0.244 4.096 4.340 0.000 0.000 0.212 66 L C 2.752 179.676 176.870 0.089 0.000 1.073 66 L CA 1.719 56.673 54.840 0.190 0.000 0.753 66 L CB -0.946 41.249 42.059 0.226 0.000 0.890 66 L HN 0.205 nan 8.230 nan 0.000 0.432 67 R N -1.809 118.716 120.500 0.041 0.000 2.096 67 R HA -0.238 4.102 4.340 0.000 0.000 0.235 67 R C 2.413 178.691 176.300 -0.037 0.000 1.127 67 R CA 1.600 57.672 56.100 -0.048 0.000 0.968 67 R CB -0.421 29.872 30.300 -0.010 0.000 0.861 67 R HN 0.409 nan 8.270 nan 0.000 0.440 68 Y N 1.035 121.314 120.300 -0.035 0.000 2.114 68 Y HA -0.237 4.314 4.550 0.001 0.000 0.284 68 Y C 1.846 177.735 175.900 -0.019 0.000 1.143 68 Y CA 1.645 59.731 58.100 -0.023 0.000 1.135 68 Y CB -0.565 37.892 38.460 -0.005 0.000 0.980 68 Y HN 0.109 nan 8.280 nan 0.000 0.499 69 L N 0.912 121.982 121.223 -0.255 0.000 2.456 69 L HA -0.090 4.250 4.340 0.000 0.000 0.224 69 L C 2.244 178.998 176.870 -0.193 0.000 1.148 69 L CA 1.579 56.256 54.840 -0.271 0.000 0.825 69 L CB -0.765 41.325 42.059 0.052 0.000 0.937 69 L HN 0.504 nan 8.230 nan 0.000 0.450 70 Q N -1.072 118.566 119.800 -0.271 0.000 2.269 70 Q HA -0.083 4.257 4.340 0.000 0.000 0.201 70 Q C 2.038 177.869 176.000 -0.281 0.000 0.946 70 Q CA 0.692 56.240 55.803 -0.425 0.000 0.877 70 Q CB 0.210 28.488 28.738 -0.767 0.000 0.963 70 Q HN 0.536 nan 8.270 nan 0.000 0.472 71 R N -0.225 120.120 120.500 -0.259 0.000 2.064 71 R HA 0.009 4.349 4.340 0.000 0.000 0.221 71 R C 1.991 178.179 176.300 -0.186 0.000 1.136 71 R CA 0.895 56.880 56.100 -0.191 0.000 0.980 71 R CB -0.050 30.157 30.300 -0.154 0.000 0.876 71 R HN 0.120 nan 8.270 nan 0.000 0.437 72 E N 0.576 120.604 120.200 -0.288 0.000 2.152 72 E HA -0.074 4.276 4.350 0.000 0.000 0.192 72 E C 0.090 176.600 176.600 -0.150 0.000 0.983 72 E CA 0.943 57.201 56.400 -0.236 0.000 0.818 72 E CB 0.135 29.610 29.700 -0.375 0.000 0.758 72 E HN 0.255 nan 8.360 nan 0.000 0.467 73 D N -1.004 119.310 120.400 -0.142 0.000 2.823 73 D HA 0.112 4.752 4.640 0.000 0.000 0.255 73 D C -2.212 174.086 176.300 -0.003 0.000 1.257 73 D CA -1.658 52.309 54.000 -0.054 0.000 0.803 73 D CB 1.046 41.827 40.800 -0.031 0.000 1.384 73 D HN -0.242 nan 8.370 nan 0.000 0.541 74 P HA -0.257 nan 4.420 nan 0.000 0.217 74 P C 1.362 178.726 177.300 0.105 0.000 1.162 74 P CA 1.808 64.937 63.100 0.048 0.000 0.901 74 P CB 0.254 31.962 31.700 0.014 0.000 0.793 75 E N 0.153 120.389 120.200 0.060 0.000 2.055 75 E HA -0.286 4.064 4.350 0.000 0.000 0.209 75 E C 2.031 178.670 176.600 0.065 0.000 1.036 75 E CA 1.395 57.827 56.400 0.054 0.000 0.849 75 E CB -1.022 28.697 29.700 0.033 0.000 0.767 75 E HN 0.142 nan 8.360 nan 0.000 0.461 76 R N -0.597 119.943 120.500 0.066 0.000 2.200 76 R HA -0.171 4.169 4.340 0.000 0.000 0.234 76 R C 2.268 178.623 176.300 0.092 0.000 1.127 76 R CA 1.533 57.675 56.100 0.069 0.000 0.989 76 R CB -0.485 29.856 30.300 0.069 0.000 0.869 76 R HN 0.372 nan 8.270 nan 0.000 0.459 77 Y N 1.273 121.573 120.300 -0.000 0.000 2.163 77 Y HA -0.081 4.469 4.550 -0.000 0.000 0.288 77 Y C 0.873 176.781 175.900 0.013 0.000 1.136 77 Y CA 1.074 59.175 58.100 0.001 0.000 1.147 77 Y CB -0.041 38.409 38.460 -0.016 0.000 0.987 77 Y HN -0.195 nan 8.280 nan 0.000 0.509 81 I N 0.422 120.847 120.570 -0.241 0.000 3.102 81 I HA 0.035 4.206 4.170 0.000 0.000 0.278 81 I C 0.922 176.963 176.117 -0.125 0.000 1.316 81 I CA 1.030 62.173 61.300 -0.261 0.000 1.425 81 I CB -1.042 36.641 38.000 -0.528 0.000 1.073 81 I HN 0.414 nan 8.210 nan 0.000 0.503 82 E N 1.243 121.403 120.200 -0.066 0.000 2.446 82 E HA 0.291 4.641 4.350 0.000 0.000 0.251 82 E C 0.251 176.881 176.600 0.050 0.000 1.087 82 E CA -0.771 55.618 56.400 -0.019 0.000 0.937 82 E CB 0.720 30.405 29.700 -0.024 0.000 1.254 82 E HN 0.206 nan 8.360 nan 0.000 0.479 83 K N -0.858 119.573 120.400 0.052 0.000 3.445 83 K HA -0.244 4.076 4.320 0.000 0.000 0.316 83 K C 0.713 177.401 176.600 0.146 0.000 1.278 83 K CA 1.394 57.746 56.287 0.109 0.000 0.976 83 K CB -1.065 31.533 32.500 0.164 0.000 1.238 83 K HN 0.485 nan 8.250 nan 0.000 0.430 84 L N -2.995 118.272 121.223 0.072 0.000 2.304 84 L HA 0.185 4.525 4.340 0.000 0.000 0.247 84 L C 0.602 177.474 176.870 0.004 0.000 1.110 84 L CA 0.059 54.919 54.840 0.033 0.000 1.249 84 L CB 0.890 42.947 42.059 -0.002 0.000 2.495 84 L HN 0.239 nan 8.230 nan 0.000 0.543 85 G N 2.562 111.356 108.800 -0.011 0.000 3.285 85 G HA2 -0.158 3.802 3.960 0.000 0.000 0.685 85 G HA3 -0.158 3.802 3.960 0.000 0.000 0.685 85 G C -0.502 174.384 174.900 -0.023 0.000 0.938 85 G CA 0.049 45.136 45.100 -0.021 0.000 0.778 85 G HN 0.393 nan 8.290 nan 0.000 0.515 86 I N 0.000 120.552 120.570 -0.030 0.000 2.984 86 I HA 0.000 4.170 4.170 0.000 0.000 0.288 86 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 86 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 86 I HN 0.000 nan 8.210 nan 0.000 0.494