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 1pnx_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.284 177.300 -0.026 0.000 1.155 2 P CA 0.000 63.078 63.100 -0.037 0.000 0.800 2 P CB 0.000 31.679 31.700 -0.035 0.000 0.726 3 I N 0.430 120.985 120.570 -0.025 0.000 2.354 3 I HA 0.399 4.569 4.170 0.000 0.000 0.286 3 I C 0.854 176.962 176.117 -0.016 0.000 1.007 3 I CA -0.336 60.952 61.300 -0.019 0.000 1.167 3 I CB 1.176 39.163 38.000 -0.022 0.000 1.320 3 I HN 0.423 nan 8.210 nan 0.000 0.458 4 T N 1.651 116.198 114.554 -0.011 0.000 2.791 4 T HA 0.130 4.480 4.350 0.000 0.000 0.323 4 T C 1.116 175.812 174.700 -0.007 0.000 1.082 4 T CA -0.372 61.723 62.100 -0.008 0.000 1.084 4 T CB 0.790 69.655 68.868 -0.005 0.000 0.992 4 T HN 0.590 nan 8.240 nan 0.000 0.547 5 K N 0.773 121.170 120.400 -0.006 0.000 2.103 5 K HA -0.137 4.183 4.320 0.000 0.000 0.207 5 K C 2.373 178.972 176.600 -0.001 0.000 1.048 5 K CA 1.546 57.830 56.287 -0.005 0.000 0.930 5 K CB -0.076 32.422 32.500 -0.004 0.000 0.716 5 K HN 0.651 nan 8.250 nan 0.000 0.444 6 E N 1.436 121.637 120.200 0.000 0.000 2.012 6 E HA -0.219 4.131 4.350 0.000 0.000 0.197 6 E C 1.919 178.522 176.600 0.006 0.000 1.007 6 E CA 1.037 57.440 56.400 0.003 0.000 0.816 6 E CB -0.523 29.179 29.700 0.003 0.000 0.762 6 E HN 0.218 nan 8.360 nan 0.000 0.451 7 E N 1.119 121.322 120.200 0.004 0.000 2.136 7 E HA -0.230 4.120 4.350 0.000 0.000 0.202 7 E C 1.974 178.578 176.600 0.006 0.000 1.019 7 E CA 1.311 57.714 56.400 0.005 0.000 0.819 7 E CB -0.144 29.555 29.700 -0.000 0.000 0.739 7 E HN 0.266 nan 8.360 nan 0.000 0.458 8 K N 0.255 120.655 120.400 0.001 0.000 1.975 8 K HA -0.118 4.202 4.320 0.000 0.000 0.210 8 K C 2.250 178.854 176.600 0.007 0.000 1.041 8 K CA 1.277 57.563 56.287 -0.002 0.000 0.942 8 K CB -0.065 32.430 32.500 -0.009 0.000 0.729 8 K HN 0.046 nan 8.250 nan 0.000 0.439 9 Q N 0.625 120.429 119.800 0.007 0.000 2.173 9 Q HA -0.262 4.078 4.340 0.000 0.000 0.208 9 Q C 1.991 178.006 176.000 0.025 0.000 0.989 9 Q CA 1.736 57.546 55.803 0.013 0.000 0.872 9 Q CB -0.237 28.506 28.738 0.008 0.000 0.909 9 Q HN 0.165 nan 8.270 nan 0.000 0.420 10 K N 1.205 121.621 120.400 0.026 0.000 2.074 10 K HA -0.161 4.159 4.320 0.000 0.000 0.209 10 K C 1.768 178.410 176.600 0.070 0.000 1.048 10 K CA 1.724 58.032 56.287 0.036 0.000 0.926 10 K CB -0.499 32.019 32.500 0.031 0.000 0.713 10 K HN 0.082 nan 8.250 nan 0.000 0.444 11 V N 0.957 120.921 119.914 0.084 0.000 2.379 11 V HA -0.141 3.979 4.120 0.000 0.000 0.245 11 V C 2.388 178.600 176.094 0.197 0.000 1.044 11 V CA 1.746 64.145 62.300 0.164 0.000 1.036 11 V CB -0.408 31.455 31.823 0.066 0.000 0.664 11 V HN 0.279 nan 8.190 nan 0.000 0.453 12 I N -0.067 120.555 120.570 0.087 0.000 2.163 12 I HA -0.325 3.845 4.170 0.000 0.000 0.243 12 I C 2.705 178.865 176.117 0.072 0.000 1.085 12 I CA 1.790 63.128 61.300 0.064 0.000 1.347 12 I CB -0.394 37.616 38.000 0.016 0.000 1.044 12 I HN 0.375 nan 8.210 nan 0.000 0.408 13 Q N 0.099 119.929 119.800 0.050 0.000 2.172 13 Q HA -0.237 4.103 4.340 0.000 0.000 0.200 13 Q C 1.959 177.967 176.000 0.013 0.000 0.964 13 Q CA 1.195 57.010 55.803 0.021 0.000 0.855 13 Q CB -0.083 28.661 28.738 0.011 0.000 0.918 13 Q HN 0.315 nan 8.270 nan 0.000 0.444 14 E N -0.204 120.023 120.200 0.045 0.000 2.409 14 E HA -0.128 4.222 4.350 0.000 0.000 0.198 14 E C 0.553 176.995 176.600 -0.264 0.000 1.024 14 E CA 1.022 57.384 56.400 -0.062 0.000 0.861 14 E CB 0.095 29.793 29.700 -0.003 0.000 0.788 14 E HN 0.291 nan 8.360 nan 0.000 0.521 15 F N -0.483 119.440 119.950 -0.045 0.000 2.699 15 F HA 0.482 5.009 4.527 0.000 0.000 0.295 15 F C 1.035 176.787 175.800 -0.080 0.000 1.052 15 F CA 0.198 58.166 58.000 -0.052 0.000 1.239 15 F CB -0.460 38.513 39.000 -0.046 0.000 1.018 15 F HN -0.019 nan 8.300 nan 0.000 0.627 16 A N 1.364 124.211 122.820 0.045 0.000 2.632 16 A HA -0.093 4.227 4.320 0.000 0.000 0.231 16 A C 1.471 178.955 177.584 -0.167 0.000 1.027 16 A CA 0.109 52.080 52.037 -0.111 0.000 0.759 16 A CB 0.250 19.165 19.000 -0.141 0.000 0.939 16 A HN 0.295 nan 8.150 nan 0.000 0.505 17 R N 0.544 120.843 120.500 -0.334 0.000 2.153 17 R HA 0.089 4.429 4.340 0.000 0.000 0.218 17 R C -0.229 176.028 176.300 -0.071 0.000 1.072 17 R CA 1.162 57.144 56.100 -0.197 0.000 0.990 17 R CB -0.689 29.530 30.300 -0.135 0.000 0.889 17 R HN 0.859 nan 8.270 nan 0.000 0.452 18 F N -3.108 116.857 119.950 0.025 0.000 2.744 18 F HA 0.440 4.967 4.527 0.000 0.000 0.311 18 F C -2.982 172.828 175.800 0.017 0.000 1.144 18 F CA -3.560 54.450 58.000 0.017 0.000 0.938 18 F CB 0.227 39.237 39.000 0.016 0.000 1.292 18 F HN -0.324 nan 8.300 nan 0.000 0.444 19 P HA 0.233 nan 4.420 nan 0.000 0.251 19 P C 0.732 178.150 177.300 0.196 0.000 1.154 19 P CA 2.322 65.517 63.100 0.158 0.000 0.805 19 P CB -0.045 31.735 31.700 0.134 0.000 0.759 20 G N 2.535 111.386 108.800 0.085 0.000 2.179 20 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 20 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 20 G C 0.011 174.923 174.900 0.020 0.000 0.990 20 G CA -0.205 44.944 45.100 0.082 0.000 0.646 20 G HN 0.624 nan 8.290 nan 0.000 0.517 21 D N 1.319 121.610 120.400 -0.182 0.000 2.346 21 D HA 0.479 5.119 4.640 0.000 0.000 0.260 21 D C 1.720 177.915 176.300 -0.176 0.000 1.252 21 D CA 0.905 54.672 54.000 -0.389 0.000 0.895 21 D CB 0.718 40.982 40.800 -0.894 0.000 1.097 21 D HN 0.334 nan 8.370 nan 0.000 0.489 22 T N -0.212 114.289 114.554 -0.089 0.000 2.990 22 T HA 0.233 4.583 4.350 0.000 0.000 0.249 22 T C 1.314 175.988 174.700 -0.044 0.000 1.039 22 T CA 0.120 62.191 62.100 -0.049 0.000 1.036 22 T CB 0.441 69.298 68.868 -0.018 0.000 0.994 22 T HN 0.301 nan 8.240 nan 0.000 0.489 23 G N 0.968 109.744 108.800 -0.041 0.000 4.250 23 G HA2 0.456 4.416 3.960 0.000 0.000 0.295 23 G HA3 0.456 4.416 3.960 0.000 0.000 0.295 23 G C -0.166 174.723 174.900 -0.019 0.000 1.081 23 G CA -0.394 44.690 45.100 -0.026 0.000 0.854 23 G HN 0.371 nan 8.290 nan 0.000 0.524 24 S N 0.016 115.693 115.700 -0.038 0.000 2.592 24 S HA 0.235 4.705 4.470 0.000 0.000 0.271 24 S C 1.811 176.423 174.600 0.019 0.000 1.326 24 S CA -0.180 58.017 58.200 -0.005 0.000 1.024 24 S CB 1.384 64.557 63.200 -0.044 0.000 0.921 24 S HN 0.304 nan 8.310 nan 0.000 0.527 25 T N 2.835 117.429 114.554 0.066 0.000 2.665 25 T HA -0.180 4.170 4.350 0.000 0.000 0.268 25 T C 1.594 176.327 174.700 0.053 0.000 1.035 25 T CA 1.738 63.887 62.100 0.081 0.000 1.151 25 T CB -0.393 68.581 68.868 0.176 0.000 0.862 25 T HN 0.585 nan 8.240 nan 0.000 0.438 26 E N 0.526 120.770 120.200 0.073 0.000 2.049 26 E HA -0.117 4.233 4.350 0.000 0.000 0.198 26 E C 2.347 178.948 176.600 0.001 0.000 1.007 26 E CA 1.006 57.458 56.400 0.087 0.000 0.809 26 E CB -0.825 28.974 29.700 0.166 0.000 0.749 26 E HN 0.251 nan 8.360 nan 0.000 0.450 27 V N 0.759 120.677 119.914 0.008 0.000 2.220 27 V HA -0.367 3.753 4.120 0.000 0.000 0.246 27 V C 2.298 178.316 176.094 -0.126 0.000 1.049 27 V CA 2.288 64.557 62.300 -0.052 0.000 1.003 27 V CB -0.728 31.078 31.823 -0.027 0.000 0.634 27 V HN 0.316 nan 8.190 nan 0.000 0.444 28 Q N -0.533 119.221 119.800 -0.076 0.000 2.047 28 Q HA -0.264 4.076 4.340 0.000 0.000 0.211 28 Q C 2.280 178.215 176.000 -0.108 0.000 1.005 28 Q CA 2.610 58.367 55.803 -0.077 0.000 0.866 28 Q CB -0.632 28.079 28.738 -0.046 0.000 0.938 28 Q HN 0.543 nan 8.270 nan 0.000 0.414 29 V N 0.924 120.779 119.914 -0.098 0.000 2.324 29 V HA -0.359 3.761 4.120 0.000 0.000 0.250 29 V C 2.258 178.219 176.094 -0.222 0.000 1.060 29 V CA 1.930 64.162 62.300 -0.114 0.000 1.042 29 V CB -1.170 30.611 31.823 -0.070 0.000 0.650 29 V HN 0.489 nan 8.190 nan 0.000 0.450 30 A N -0.120 122.463 122.820 -0.396 0.000 1.865 30 A HA -0.186 4.134 4.320 0.000 0.000 0.217 30 A C 2.075 179.442 177.584 -0.361 0.000 1.191 30 A CA 2.045 53.688 52.037 -0.656 0.000 0.623 30 A CB -0.656 17.528 19.000 -1.360 0.000 0.826 30 A HN 0.423 nan 8.150 nan 0.000 0.444 31 L N -0.417 120.654 121.223 -0.253 0.000 2.079 31 L HA -0.168 4.172 4.340 0.000 0.000 0.210 31 L C 2.471 179.273 176.870 -0.113 0.000 1.081 31 L CA 1.416 56.168 54.840 -0.147 0.000 0.752 31 L CB -0.908 41.089 42.059 -0.104 0.000 0.896 31 L HN 0.357 nan 8.230 nan 0.000 0.433 32 L N -1.466 119.690 121.223 -0.112 0.000 2.109 32 L HA -0.171 4.169 4.340 0.000 0.000 0.207 32 L C 2.356 179.179 176.870 -0.078 0.000 1.086 32 L CA 1.289 56.080 54.840 -0.081 0.000 0.760 32 L CB -0.765 41.254 42.059 -0.068 0.000 0.910 32 L HN 0.287 nan 8.230 nan 0.000 0.437 33 T N 0.127 114.618 114.554 -0.105 0.000 2.788 33 T HA -0.202 4.148 4.350 0.000 0.000 0.268 33 T C 1.872 176.529 174.700 -0.070 0.000 1.044 33 T CA 1.068 63.116 62.100 -0.087 0.000 1.139 33 T CB -0.168 68.631 68.868 -0.116 0.000 0.867 33 T HN 0.241 nan 8.240 nan 0.000 0.454 34 L N 0.680 121.852 121.223 -0.086 0.000 2.005 34 L HA -0.087 4.253 4.340 0.000 0.000 0.207 34 L C 2.837 179.682 176.870 -0.042 0.000 1.072 34 L CA 1.456 56.261 54.840 -0.058 0.000 0.744 34 L CB -0.188 41.833 42.059 -0.063 0.000 0.895 34 L HN 0.145 nan 8.230 nan 0.000 0.433 35 R N -0.090 120.382 120.500 -0.047 0.000 2.091 35 R HA -0.181 4.159 4.340 0.000 0.000 0.238 35 R C 2.212 178.496 176.300 -0.027 0.000 1.136 35 R CA 1.760 57.837 56.100 -0.038 0.000 0.959 35 R CB -0.510 29.765 30.300 -0.041 0.000 0.856 35 R HN 0.416 nan 8.270 nan 0.000 0.437 36 I N 1.373 121.926 120.570 -0.029 0.000 2.091 36 I HA -0.360 3.810 4.170 0.000 0.000 0.239 36 I C 1.821 177.936 176.117 -0.003 0.000 1.061 36 I CA 1.766 63.056 61.300 -0.017 0.000 1.317 36 I CB -0.614 37.373 38.000 -0.022 0.000 1.031 36 I HN 0.311 nan 8.210 nan 0.000 0.401 37 N N 0.220 118.916 118.700 -0.007 0.000 2.061 37 N HA -0.218 4.522 4.740 0.000 0.000 0.193 37 N C 1.954 177.471 175.510 0.012 0.000 1.030 37 N CA 1.074 54.126 53.050 0.003 0.000 0.856 37 N CB -0.094 38.391 38.487 -0.003 0.000 1.023 37 N HN 0.240 nan 8.380 nan 0.000 0.424 38 R N 1.185 121.688 120.500 0.004 0.000 2.096 38 R HA -0.103 4.237 4.340 0.000 0.000 0.240 38 R C 2.301 178.622 176.300 0.035 0.000 1.139 38 R CA 0.871 56.977 56.100 0.010 0.000 0.952 38 R CB -1.312 28.983 30.300 -0.010 0.000 0.854 38 R HN 0.373 nan 8.270 nan 0.000 0.436 39 L N 0.757 121.998 121.223 0.031 0.000 1.994 39 L HA -0.173 4.167 4.340 0.000 0.000 0.208 39 L C 2.180 179.109 176.870 0.098 0.000 1.071 39 L CA 1.464 56.346 54.840 0.070 0.000 0.745 39 L CB -0.289 41.794 42.059 0.041 0.000 0.892 39 L HN 0.160 nan 8.230 nan 0.000 0.431 40 S N -0.442 115.295 115.700 0.062 0.000 2.402 40 S HA -0.256 4.214 4.470 0.000 0.000 0.233 40 S C 1.623 176.256 174.600 0.054 0.000 1.030 40 S CA 1.601 59.838 58.200 0.061 0.000 1.003 40 S CB -0.220 63.005 63.200 0.041 0.000 0.813 40 S HN 0.406 nan 8.310 nan 0.000 0.477 41 E N 1.209 121.439 120.200 0.051 0.000 2.001 41 E HA -0.163 4.187 4.350 0.000 0.000 0.193 41 E C 1.872 178.497 176.600 0.042 0.000 0.994 41 E CA 1.644 58.069 56.400 0.042 0.000 0.815 41 E CB -0.644 29.079 29.700 0.038 0.000 0.770 41 E HN 0.615 nan 8.360 nan 0.000 0.453 42 H N 0.130 119.174 119.070 -0.043 0.000 2.368 42 H HA -0.165 4.391 4.556 0.000 0.000 0.292 42 H C 1.815 177.103 175.328 -0.066 0.000 1.117 42 H CA 2.318 58.298 56.048 -0.113 0.000 1.231 42 H CB -0.472 29.207 29.762 -0.139 0.000 1.359 42 H HN 0.226 nan 8.280 nan 0.000 0.490 43 L N -0.138 121.015 121.223 -0.117 0.000 2.465 43 L HA -0.059 4.281 4.340 0.000 0.000 0.224 43 L C 2.348 179.191 176.870 -0.045 0.000 1.145 43 L CA 0.802 55.579 54.840 -0.106 0.000 0.834 43 L CB -0.229 41.869 42.059 0.064 0.000 0.944 43 L HN 0.297 nan 8.230 nan 0.000 0.451 44 K N -0.537 119.850 120.400 -0.020 0.000 2.211 44 K HA -0.020 4.300 4.320 0.000 0.000 0.203 44 K C 0.569 177.169 176.600 -0.000 0.000 1.050 44 K CA 0.557 56.844 56.287 0.000 0.000 0.945 44 K CB 0.203 32.709 32.500 0.011 0.000 0.732 44 K HN 0.101 nan 8.250 nan 0.000 0.451 45 V N 0.086 120.006 119.914 0.010 0.000 3.193 45 V HA 0.123 4.243 4.120 0.000 0.000 0.320 45 V C -0.281 175.876 176.094 0.104 0.000 1.112 45 V CA -0.823 61.528 62.300 0.086 0.000 1.026 45 V CB 1.266 33.231 31.823 0.237 0.000 1.128 45 V HN 0.402 nan 8.190 nan 0.000 0.452 46 H N -0.409 118.547 119.070 -0.191 0.000 2.756 46 H HA -0.150 4.406 4.556 0.000 0.000 0.315 46 H C 0.982 176.189 175.328 -0.202 0.000 1.210 46 H CA 0.748 56.657 56.048 -0.230 0.000 1.150 46 H CB -1.620 27.882 29.762 -0.434 0.000 1.463 46 H HN 0.680 nan 8.280 nan 0.000 0.427 47 K N 0.232 120.588 120.400 -0.072 0.000 2.515 47 K HA -0.055 4.265 4.320 0.000 0.000 0.196 47 K C 1.539 178.055 176.600 -0.140 0.000 1.038 47 K CA 0.962 57.209 56.287 -0.066 0.000 0.967 47 K CB 0.149 32.624 32.500 -0.042 0.000 0.780 47 K HN 0.453 nan 8.250 nan 0.000 0.483 48 K N 0.606 120.874 120.400 -0.220 0.000 2.284 48 K HA -0.041 4.279 4.320 0.000 0.000 0.198 48 K C 0.494 176.743 176.600 -0.585 0.000 1.048 48 K CA 0.227 56.239 56.287 -0.458 0.000 0.987 48 K CB 0.214 32.563 32.500 -0.253 0.000 0.800 48 K HN -0.025 nan 8.250 nan 0.000 0.486 49 D N 1.508 121.785 120.400 -0.204 0.000 2.598 49 D HA -0.078 4.562 4.640 0.000 0.000 0.231 49 D C 0.755 177.102 176.300 0.078 0.000 1.127 49 D CA 0.346 54.341 54.000 -0.009 0.000 1.126 49 D CB -0.079 40.825 40.800 0.173 0.000 1.124 49 D HN 0.174 nan 8.370 nan 0.000 0.485 50 H N 1.192 120.380 119.070 0.195 0.000 2.389 50 H HA -0.099 4.457 4.556 0.000 0.000 0.299 50 H C 1.320 176.780 175.328 0.220 0.000 1.081 50 H CA 1.074 57.231 56.048 0.181 0.000 1.345 50 H CB -0.171 29.666 29.762 0.125 0.000 1.393 50 H HN 0.540 nan 8.280 nan 0.000 0.520 51 H N 0.341 119.536 119.070 0.209 0.000 2.353 51 H HA -0.092 4.464 4.556 0.000 0.000 0.298 51 H C 2.436 177.840 175.328 0.127 0.000 1.103 51 H CA 1.748 57.881 56.048 0.142 0.000 1.293 51 H CB -0.053 29.767 29.762 0.096 0.000 1.372 51 H HN 0.147 nan 8.280 nan 0.000 0.501 52 S N -0.912 114.948 115.700 0.267 0.000 2.406 52 S HA -0.171 4.299 4.470 0.000 0.000 0.228 52 S C 2.024 176.725 174.600 0.170 0.000 1.020 52 S CA 0.769 59.081 58.200 0.186 0.000 0.965 52 S CB -0.236 63.089 63.200 0.209 0.000 0.798 52 S HN 0.622 nan 8.310 nan 0.000 0.488 53 H N 1.840 120.989 119.070 0.131 0.000 2.387 53 H HA -0.085 4.471 4.556 0.000 0.000 0.299 53 H C 2.391 177.755 175.328 0.060 0.000 1.099 53 H CA 1.770 57.879 56.048 0.101 0.000 1.315 53 H CB -0.037 29.804 29.762 0.132 0.000 1.380 53 H HN 0.321 nan 8.280 nan 0.000 0.513 54 R N 0.325 120.827 120.500 0.004 0.000 2.081 54 R HA -0.075 4.265 4.340 0.000 0.000 0.235 54 R C 2.677 178.921 176.300 -0.093 0.000 1.131 54 R CA 1.496 57.552 56.100 -0.074 0.000 0.960 54 R CB -0.701 29.584 30.300 -0.026 0.000 0.856 54 R HN 0.322 nan 8.270 nan 0.000 0.436 55 G N 1.294 110.071 108.800 -0.039 0.000 2.469 55 G HA2 -0.299 3.661 3.960 0.000 0.000 0.220 55 G HA3 -0.299 3.661 3.960 0.000 0.000 0.220 55 G C 1.328 176.188 174.900 -0.066 0.000 1.136 55 G CA 0.959 46.038 45.100 -0.035 0.000 0.759 55 G HN 0.355 nan 8.290 nan 0.000 0.562 56 L N -0.296 120.865 121.223 -0.102 0.000 2.027 56 L HA 0.118 4.458 4.340 0.000 0.000 0.206 56 L C 2.575 179.354 176.870 -0.151 0.000 1.074 56 L CA 1.132 55.902 54.840 -0.117 0.000 0.745 56 L CB -0.410 41.573 42.059 -0.127 0.000 0.898 56 L HN 0.106 nan 8.230 nan 0.000 0.433 57 L N -0.643 120.430 121.223 -0.250 0.000 2.089 57 L HA -0.278 4.062 4.340 0.000 0.000 0.213 57 L C 2.416 179.227 176.870 -0.099 0.000 1.079 57 L CA 2.084 56.812 54.840 -0.186 0.000 0.758 57 L CB -0.710 41.230 42.059 -0.198 0.000 0.891 57 L HN 0.362 nan 8.230 nan 0.000 0.433 58 M N -2.554 116.994 119.600 -0.086 0.000 2.160 58 M HA -0.177 4.303 4.480 0.000 0.000 0.264 58 M C 2.252 178.524 176.300 -0.046 0.000 1.073 58 M CA 1.394 56.660 55.300 -0.055 0.000 1.142 58 M CB -0.380 32.191 32.600 -0.047 0.000 1.358 58 M HN 0.199 nan 8.290 nan 0.000 0.422 59 M N -0.039 119.531 119.600 -0.050 0.000 2.065 59 M HA -0.188 4.292 4.480 0.000 0.000 0.259 59 M C 2.274 178.552 176.300 -0.036 0.000 1.071 59 M CA 1.471 56.746 55.300 -0.041 0.000 1.109 59 M CB -0.932 31.643 32.600 -0.041 0.000 1.313 59 M HN 0.097 nan 8.290 nan 0.000 0.408 60 V N 0.839 120.730 119.914 -0.039 0.000 2.380 60 V HA -0.240 3.880 4.120 0.000 0.000 0.251 60 V C 2.611 178.693 176.094 -0.019 0.000 1.063 60 V CA 2.234 64.517 62.300 -0.027 0.000 1.055 60 V CB -1.679 30.127 31.823 -0.029 0.000 0.657 60 V HN 0.678 nan 8.190 nan 0.000 0.455 61 G N -1.088 107.696 108.800 -0.026 0.000 2.484 61 G HA2 -0.363 3.597 3.960 0.000 0.000 0.215 61 G HA3 -0.363 3.597 3.960 0.000 0.000 0.215 61 G C 1.460 176.353 174.900 -0.011 0.000 1.219 61 G CA 1.008 46.097 45.100 -0.018 0.000 0.791 61 G HN 0.477 nan 8.290 nan 0.000 0.550 62 Q N 0.232 120.022 119.800 -0.018 0.000 2.248 62 Q HA -0.069 4.271 4.340 0.000 0.000 0.208 62 Q C 2.391 178.386 176.000 -0.008 0.000 0.984 62 Q CA 1.748 57.541 55.803 -0.017 0.000 0.875 62 Q CB -0.266 28.457 28.738 -0.025 0.000 0.910 62 Q HN 0.604 nan 8.270 nan 0.000 0.433 63 R N -0.200 120.296 120.500 -0.008 0.000 2.052 63 R HA -0.068 4.272 4.340 0.000 0.000 0.226 63 R C 2.263 178.580 176.300 0.028 0.000 1.145 63 R CA 1.301 57.403 56.100 0.002 0.000 0.952 63 R CB -0.263 30.031 30.300 -0.010 0.000 0.847 63 R HN 0.349 nan 8.270 nan 0.000 0.431 64 R N 0.042 120.558 120.500 0.027 0.000 2.249 64 R HA -0.154 4.186 4.340 0.000 0.000 0.230 64 R C 2.024 178.355 176.300 0.051 0.000 1.121 64 R CA 1.649 57.776 56.100 0.046 0.000 0.997 64 R CB -0.388 29.932 30.300 0.034 0.000 0.867 64 R HN 0.193 nan 8.270 nan 0.000 0.465 65 R N 0.635 121.158 120.500 0.038 0.000 2.173 65 R HA 0.158 4.498 4.340 0.000 0.000 0.208 65 R C 2.105 178.447 176.300 0.070 0.000 1.035 65 R CA 0.366 56.491 56.100 0.041 0.000 1.004 65 R CB 0.063 30.373 30.300 0.017 0.000 0.917 65 R HN 0.249 nan 8.270 nan 0.000 0.462 66 L N 0.304 121.568 121.223 0.069 0.000 2.095 66 L HA -0.087 4.253 4.340 0.000 0.000 0.204 66 L C 2.111 179.094 176.870 0.188 0.000 1.080 66 L CA 0.889 55.793 54.840 0.107 0.000 0.759 66 L CB -0.212 41.883 42.059 0.060 0.000 0.914 66 L HN 0.243 nan 8.230 nan 0.000 0.439 67 L N -0.409 120.909 121.223 0.158 0.000 2.046 67 L HA -0.250 4.090 4.340 0.000 0.000 0.208 67 L C 2.797 179.753 176.870 0.143 0.000 1.077 67 L CA 1.268 56.245 54.840 0.228 0.000 0.747 67 L CB -0.616 41.601 42.059 0.263 0.000 0.896 67 L HN 0.310 nan 8.230 nan 0.000 0.432 68 R N -0.310 120.242 120.500 0.086 0.000 2.117 68 R HA -0.276 4.064 4.340 0.000 0.000 0.243 68 R C 2.439 178.735 176.300 -0.008 0.000 1.143 68 R CA 2.042 58.141 56.100 -0.002 0.000 0.968 68 R CB -0.511 29.804 30.300 0.026 0.000 0.863 68 R HN 0.361 nan 8.270 nan 0.000 0.444 69 Y N 0.471 120.754 120.300 -0.028 0.000 2.293 69 Y HA -0.161 4.389 4.550 0.000 0.000 0.291 69 Y C 1.929 177.818 175.900 -0.018 0.000 1.137 69 Y CA 0.989 59.076 58.100 -0.021 0.000 1.202 69 Y CB -0.102 38.358 38.460 0.000 0.000 0.990 69 Y HN 0.070 nan 8.280 nan 0.000 0.537 70 L N 0.713 121.884 121.223 -0.086 0.000 2.005 70 L HA -0.219 4.121 4.340 0.000 0.000 0.207 70 L C 2.128 178.872 176.870 -0.211 0.000 1.072 70 L CA 1.963 56.741 54.840 -0.103 0.000 0.744 70 L CB -1.286 40.894 42.059 0.201 0.000 0.895 70 L HN 0.400 nan 8.230 nan 0.000 0.433 71 Q N -0.661 118.917 119.800 -0.371 0.000 1.967 71 Q HA -0.328 4.012 4.340 0.000 0.000 0.210 71 Q C 2.153 177.983 176.000 -0.283 0.000 1.005 71 Q CA 2.369 57.889 55.803 -0.472 0.000 0.862 71 Q CB -0.373 27.972 28.738 -0.656 0.000 0.939 71 Q HN 0.341 nan 8.270 nan 0.000 0.417 72 R N 0.363 120.700 120.500 -0.272 0.000 2.189 72 R HA -0.263 4.077 4.340 0.000 0.000 0.252 72 R C 1.912 178.077 176.300 -0.226 0.000 1.134 72 R CA 2.082 58.054 56.100 -0.214 0.000 0.954 72 R CB 0.007 30.193 30.300 -0.189 0.000 0.890 72 R HN 0.245 nan 8.270 nan 0.000 0.443 73 E N 0.254 120.249 120.200 -0.342 0.000 2.013 73 E HA -0.043 4.307 4.350 0.000 0.000 0.196 73 E C -0.014 176.492 176.600 -0.156 0.000 0.964 73 E CA 0.721 56.951 56.400 -0.283 0.000 0.854 73 E CB -0.521 28.908 29.700 -0.452 0.000 0.816 73 E HN 0.290 nan 8.360 nan 0.000 0.489 74 D N 1.733 122.058 120.400 -0.125 0.000 2.467 74 D HA 0.087 4.727 4.640 0.000 0.000 0.220 74 D C -1.811 174.488 176.300 -0.002 0.000 1.103 74 D CA -2.022 51.954 54.000 -0.040 0.000 0.886 74 D CB 1.199 41.999 40.800 -0.001 0.000 1.025 74 D HN -0.107 nan 8.370 nan 0.000 0.514 75 P HA -0.142 nan 4.420 nan 0.000 0.228 75 P C 0.897 178.267 177.300 0.118 0.000 1.151 75 P CA 0.710 63.829 63.100 0.031 0.000 0.770 75 P CB 0.780 32.475 31.700 -0.008 0.000 0.786 76 E N 1.013 121.260 120.200 0.079 0.000 2.030 76 E HA -0.063 4.287 4.350 0.000 0.000 0.189 76 E C 2.299 178.948 176.600 0.083 0.000 0.974 76 E CA 0.963 57.407 56.400 0.073 0.000 0.807 76 E CB -0.615 29.110 29.700 0.043 0.000 0.771 76 E HN -0.003 nan 8.360 nan 0.000 0.451 77 R N -0.604 119.945 120.500 0.081 0.000 2.139 77 R HA -0.207 4.133 4.340 0.000 0.000 0.243 77 R C 2.309 178.667 176.300 0.097 0.000 1.145 77 R CA 1.518 57.666 56.100 0.079 0.000 0.976 77 R CB -0.676 29.674 30.300 0.083 0.000 0.866 77 R HN 0.299 nan 8.270 nan 0.000 0.449 78 Y N 1.901 122.208 120.300 0.011 0.000 2.036 78 Y HA -0.273 4.277 4.550 0.000 0.000 0.273 78 Y C 2.271 178.183 175.900 0.021 0.000 1.135 78 Y CA 1.663 59.771 58.100 0.013 0.000 1.106 78 Y CB -0.334 38.123 38.460 -0.005 0.000 0.976 78 Y HN -0.157 nan 8.280 nan 0.000 0.483 79 R N 0.307 120.759 120.500 -0.080 0.000 2.139 79 R HA -0.200 4.140 4.340 0.000 0.000 0.243 79 R C 2.446 178.669 176.300 -0.129 0.000 1.145 79 R CA 1.232 57.241 56.100 -0.151 0.000 0.976 79 R CB -0.736 29.575 30.300 0.018 0.000 0.866 79 R HN 0.495 nan 8.270 nan 0.000 0.449 80 A N 1.271 124.055 122.820 -0.060 0.000 1.855 80 A HA -0.116 4.204 4.320 0.000 0.000 0.215 80 A C 2.149 179.714 177.584 -0.033 0.000 1.191 80 A CA 0.943 52.962 52.037 -0.031 0.000 0.613 80 A CB -0.561 18.441 19.000 0.003 0.000 0.829 80 A HN 0.268 nan 8.150 nan 0.000 0.442 81 L N -0.247 120.955 121.223 -0.035 0.000 1.989 81 L HA -0.197 4.143 4.340 0.000 0.000 0.211 81 L C 2.492 179.340 176.870 -0.036 0.000 1.071 81 L CA 1.635 56.486 54.840 0.018 0.000 0.749 81 L CB -0.405 41.663 42.059 0.016 0.000 0.890 81 L HN 0.457 nan 8.230 nan 0.000 0.431 82 I N -0.419 120.038 120.570 -0.188 0.000 2.039 82 I HA -0.380 3.790 4.170 0.000 0.000 0.233 82 I C 2.629 178.696 176.117 -0.083 0.000 1.040 82 I CA 1.720 62.909 61.300 -0.185 0.000 1.308 82 I CB -0.786 37.020 38.000 -0.322 0.000 1.035 82 I HN 0.401 nan 8.210 nan 0.000 0.392 83 E N 1.739 121.888 120.200 -0.085 0.000 2.113 83 E HA -0.351 3.999 4.350 0.000 0.000 0.210 83 E C 2.019 178.614 176.600 -0.009 0.000 1.040 83 E CA 2.332 58.708 56.400 -0.041 0.000 0.847 83 E CB -0.222 29.455 29.700 -0.038 0.000 0.755 83 E HN 0.414 nan 8.360 nan 0.000 0.459 84 K N 0.058 120.464 120.400 0.010 0.000 1.965 84 K HA -0.125 4.195 4.320 0.000 0.000 0.220 84 K C 2.641 179.304 176.600 0.105 0.000 1.046 84 K CA 1.606 57.923 56.287 0.051 0.000 0.974 84 K CB -0.439 32.104 32.500 0.072 0.000 0.738 84 K HN 0.156 nan 8.250 nan 0.000 0.444 85 L N -0.197 121.124 121.223 0.163 0.000 2.137 85 L HA -0.188 4.152 4.340 0.000 0.000 0.213 85 L C 1.204 178.101 176.870 0.045 0.000 1.085 85 L CA 1.392 56.301 54.840 0.115 0.000 0.760 85 L CB -0.637 41.433 42.059 0.019 0.000 0.893 85 L HN 0.875 nan 8.230 nan 0.000 0.434 86 G N 0.085 108.896 108.800 0.019 0.000 2.203 86 G HA2 -0.246 3.714 3.960 0.000 0.000 0.231 86 G HA3 -0.246 3.714 3.960 0.000 0.000 0.231 86 G C 0.035 174.930 174.900 -0.009 0.000 1.058 86 G CA -0.197 44.905 45.100 0.003 0.000 0.781 86 G HN 0.251 nan 8.290 nan 0.000 0.496 87 I N -0.294 120.261 120.570 -0.024 0.000 2.713 87 I HA 0.627 4.797 4.170 0.000 0.000 0.300 87 I C 1.313 177.417 176.117 -0.020 0.000 1.009 87 I CA -0.632 60.653 61.300 -0.024 0.000 1.305 87 I CB 1.098 39.077 38.000 -0.035 0.000 1.430 87 I HN 0.401 nan 8.210 nan 0.000 0.546 88 R N 2.284 122.782 120.500 -0.003 0.000 4.149 88 R HA -0.023 4.317 4.340 0.000 0.000 0.114 88 R C -0.031 176.275 176.300 0.010 0.000 0.243 88 R CA 0.468 56.573 56.100 0.009 0.000 0.595 88 R CB -1.751 28.552 30.300 0.006 0.000 1.028 88 R HN 1.183 nan 8.270 nan 0.000 0.544 89 G N 0.000 108.806 108.800 0.010 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.106 45.100 0.011 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925