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 2c5k_1_T DATA FIRST_RESID 5 DATA SEQUENCE EDPFQQVVKD TKEQLNRINN YITRHNTAXX DDQEEEIQDI LKDVEETIVD DATA SEQUENCE LDRSIIVMKR DENEDVSGRE AQVKNIKQQL DALKLRFDRR I 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.622 176.600 0.036 0.000 1.382 5 E CA 0.000 56.418 56.400 0.030 0.000 0.976 5 E CB 0.000 29.720 29.700 0.033 0.000 0.812 6 D N 2.691 123.123 120.400 0.052 0.000 2.357 6 D HA 0.112 4.751 4.640 -0.000 0.000 0.242 6 D C -1.936 174.413 176.300 0.080 0.000 1.153 6 D CA -1.455 52.583 54.000 0.063 0.000 0.918 6 D CB 0.308 41.149 40.800 0.068 0.000 1.181 6 D HN -0.113 nan 8.370 nan 0.000 0.435 7 P HA -0.121 nan 4.420 nan 0.000 0.217 7 P C 1.087 178.436 177.300 0.081 0.000 1.148 7 P CA 0.906 64.044 63.100 0.063 0.000 0.828 7 P CB -0.087 31.649 31.700 0.059 0.000 0.783 8 F N 0.430 120.378 119.950 -0.004 0.000 2.113 8 F HA -0.191 4.335 4.527 -0.000 0.000 0.297 8 F C 2.277 178.074 175.800 -0.004 0.000 1.103 8 F CA 1.441 59.439 58.000 -0.004 0.000 1.248 8 F CB -0.433 38.565 39.000 -0.003 0.000 0.999 8 F HN -0.212 nan 8.300 nan 0.000 0.475 9 Q N 0.225 120.178 119.800 0.255 0.000 2.124 9 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 9 Q C 2.117 178.131 176.000 0.023 0.000 0.977 9 Q CA 1.588 57.479 55.803 0.146 0.000 0.850 9 Q CB -0.727 28.091 28.738 0.133 0.000 0.901 9 Q HN 0.478 nan 8.270 nan 0.000 0.429 10 Q N 0.297 120.103 119.800 0.010 0.000 2.050 10 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 10 Q C 2.079 178.043 176.000 -0.060 0.000 0.980 10 Q CA 1.422 57.214 55.803 -0.018 0.000 0.840 10 Q CB -0.273 28.460 28.738 -0.009 0.000 0.898 10 Q HN 0.195 nan 8.270 nan 0.000 0.424 11 V N -0.536 119.314 119.914 -0.105 0.000 2.343 11 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 11 V C 2.295 178.282 176.094 -0.178 0.000 1.051 11 V CA 1.558 63.766 62.300 -0.153 0.000 1.036 11 V CB -0.658 31.042 31.823 -0.204 0.000 0.654 11 V HN 0.235 nan 8.190 nan 0.000 0.451 12 V N 0.226 120.002 119.914 -0.229 0.000 2.252 12 V HA -0.363 3.757 4.120 -0.000 0.000 0.249 12 V C 2.468 178.511 176.094 -0.084 0.000 1.056 12 V CA 2.674 64.870 62.300 -0.173 0.000 1.022 12 V CB -0.694 31.055 31.823 -0.124 0.000 0.641 12 V HN 0.623 nan 8.190 nan 0.000 0.445 13 K N -0.202 120.164 120.400 -0.056 0.000 2.026 13 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 13 K C 1.856 178.434 176.600 -0.037 0.000 1.048 13 K CA 2.046 58.315 56.287 -0.031 0.000 0.929 13 K CB -0.330 32.160 32.500 -0.016 0.000 0.713 13 K HN 0.444 nan 8.250 nan 0.000 0.439 14 D N 0.251 120.622 120.400 -0.048 0.000 2.123 14 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 14 D C 1.834 178.102 176.300 -0.052 0.000 0.992 14 D CA 1.695 55.666 54.000 -0.048 0.000 0.833 14 D CB -0.497 40.270 40.800 -0.054 0.000 0.954 14 D HN 0.323 nan 8.370 nan 0.000 0.455 15 T N 0.890 115.404 114.554 -0.066 0.000 2.737 15 T HA -0.084 4.266 4.350 -0.000 0.000 0.265 15 T C 1.901 176.572 174.700 -0.048 0.000 1.038 15 T CA 0.928 62.988 62.100 -0.065 0.000 1.144 15 T CB 0.008 68.825 68.868 -0.085 0.000 0.866 15 T HN 0.171 nan 8.240 nan 0.000 0.434 16 K N 0.740 121.115 120.400 -0.041 0.000 2.057 16 K HA -0.138 4.181 4.320 -0.000 0.000 0.207 16 K C 2.453 179.041 176.600 -0.020 0.000 1.049 16 K CA 1.421 57.693 56.287 -0.025 0.000 0.931 16 K CB -0.156 32.333 32.500 -0.017 0.000 0.714 16 K HN 0.259 nan 8.250 nan 0.000 0.440 17 E N 1.464 121.651 120.200 -0.022 0.000 2.058 17 E HA -0.260 4.089 4.350 -0.000 0.000 0.194 17 E C 2.065 178.653 176.600 -0.021 0.000 0.997 17 E CA 1.595 57.985 56.400 -0.017 0.000 0.801 17 E CB -0.084 29.606 29.700 -0.017 0.000 0.746 17 E HN 0.145 nan 8.360 nan 0.000 0.450 18 Q N 0.130 119.910 119.800 -0.033 0.000 2.084 18 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 18 Q C 2.148 178.122 176.000 -0.043 0.000 0.978 18 Q CA 1.779 57.556 55.803 -0.043 0.000 0.844 18 Q CB -0.356 28.349 28.738 -0.055 0.000 0.898 18 Q HN 0.469 nan 8.270 nan 0.000 0.426 19 L N 0.567 121.768 121.223 -0.038 0.000 2.046 19 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 19 L C 2.535 179.399 176.870 -0.011 0.000 1.077 19 L CA 1.504 56.325 54.840 -0.031 0.000 0.747 19 L CB -0.794 41.249 42.059 -0.026 0.000 0.896 19 L HN 0.456 nan 8.230 nan 0.000 0.432 20 N N 0.661 119.359 118.700 -0.004 0.000 2.104 20 N HA -0.252 4.487 4.740 -0.000 0.000 0.190 20 N C 2.070 177.595 175.510 0.024 0.000 1.024 20 N CA 1.429 54.486 53.050 0.011 0.000 0.853 20 N CB 0.047 38.540 38.487 0.009 0.000 1.008 20 N HN 0.251 nan 8.380 nan 0.000 0.424 21 R N 0.444 120.953 120.500 0.014 0.000 2.083 21 R HA -0.033 4.307 4.340 -0.000 0.000 0.237 21 R C 2.426 178.759 176.300 0.054 0.000 1.137 21 R CA 1.304 57.420 56.100 0.028 0.000 0.951 21 R CB -0.146 30.155 30.300 0.001 0.000 0.851 21 R HN 0.292 nan 8.270 nan 0.000 0.434 22 I N 0.635 121.214 120.570 0.015 0.000 2.286 22 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 22 I C 2.095 178.284 176.117 0.120 0.000 1.115 22 I CA 1.136 62.454 61.300 0.029 0.000 1.392 22 I CB -0.414 37.544 38.000 -0.070 0.000 1.065 22 I HN 0.264 nan 8.210 nan 0.000 0.418 23 N N 1.376 120.124 118.700 0.080 0.000 2.069 23 N HA -0.196 4.544 4.740 -0.000 0.000 0.191 23 N C 1.594 177.168 175.510 0.106 0.000 1.031 23 N CA 1.593 54.696 53.050 0.089 0.000 0.852 23 N CB -0.166 38.353 38.487 0.054 0.000 1.018 23 N HN 0.209 nan 8.380 nan 0.000 0.423 24 N N -0.486 118.275 118.700 0.101 0.000 2.104 24 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 24 N C 1.528 177.123 175.510 0.141 0.000 1.024 24 N CA 0.886 53.994 53.050 0.097 0.000 0.853 24 N CB -0.697 37.840 38.487 0.083 0.000 1.008 24 N HN 0.451 nan 8.380 nan 0.000 0.424 25 Y N 1.444 121.794 120.300 0.083 0.000 2.145 25 Y HA -0.074 4.476 4.550 -0.000 0.000 0.286 25 Y C 2.221 178.251 175.900 0.217 0.000 1.145 25 Y CA 1.346 59.538 58.100 0.153 0.000 1.148 25 Y CB -0.328 38.174 38.460 0.070 0.000 0.981 25 Y HN -0.035 nan 8.280 nan 0.000 0.507 26 I N -0.619 120.109 120.570 0.263 0.000 2.226 26 I HA -0.343 3.826 4.170 -0.000 0.000 0.245 26 I C 2.225 178.379 176.117 0.061 0.000 1.100 26 I CA 1.803 63.218 61.300 0.192 0.000 1.374 26 I CB -0.654 37.488 38.000 0.236 0.000 1.057 26 I HN 0.240 nan 8.210 nan 0.000 0.413 27 T N 0.428 115.007 114.554 0.042 0.000 2.665 27 T HA -0.220 4.129 4.350 -0.000 0.000 0.268 27 T C 1.971 176.625 174.700 -0.077 0.000 1.035 27 T CA 1.462 63.559 62.100 -0.005 0.000 1.151 27 T CB -0.246 68.624 68.868 0.003 0.000 0.862 27 T HN 0.334 nan 8.240 nan 0.000 0.438 28 R N 0.034 120.450 120.500 -0.140 0.000 2.236 28 R HA 0.053 4.393 4.340 -0.000 0.000 0.208 28 R C 0.474 176.417 176.300 -0.595 0.000 1.036 28 R CA 0.712 56.610 56.100 -0.337 0.000 1.001 28 R CB 0.149 30.224 30.300 -0.375 0.000 0.896 28 R HN 0.551 nan 8.270 nan 0.000 0.464 29 H N -0.570 118.313 119.070 -0.312 0.000 2.439 29 H HA 0.161 4.717 4.556 -0.000 0.000 0.230 29 H C -0.307 174.951 175.328 -0.118 0.000 1.420 29 H CA -0.335 55.556 56.048 -0.263 0.000 1.305 29 H CB 0.428 29.913 29.762 -0.462 0.000 1.667 29 H HN -0.018 nan 8.280 nan 0.000 0.515 30 N N 1.936 120.633 118.700 -0.006 0.000 2.362 30 N HA -0.029 4.711 4.740 -0.000 0.000 0.211 30 N C 0.221 175.737 175.510 0.011 0.000 1.170 30 N CA 0.197 53.257 53.050 0.015 0.000 0.828 30 N CB 0.543 39.028 38.487 -0.004 0.000 1.034 30 N HN 0.532 nan 8.380 nan 0.000 0.475 31 T N -2.931 111.635 114.554 0.020 0.000 2.885 31 T HA 0.776 5.126 4.350 -0.000 0.000 0.285 31 T C 0.280 174.990 174.700 0.017 0.000 1.019 31 T CA -0.880 61.226 62.100 0.010 0.000 1.010 31 T CB 2.386 71.258 68.868 0.007 0.000 1.022 31 T HN 0.058 nan 8.240 nan 0.000 0.466 36 D N 0.767 121.209 120.400 0.071 0.000 2.149 36 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 36 D C 1.217 177.515 176.300 -0.002 0.000 0.990 36 D CA 1.309 55.329 54.000 0.034 0.000 0.839 36 D CB 0.403 41.221 40.800 0.031 0.000 0.948 36 D HN 0.404 nan 8.370 nan 0.000 0.460 37 Q N -0.033 119.757 119.800 -0.018 0.000 2.220 37 Q HA 0.064 4.403 4.340 -0.000 0.000 0.205 37 Q C 1.321 177.291 176.000 -0.050 0.000 0.865 37 Q CA -0.103 55.615 55.803 -0.142 0.000 0.960 37 Q CB 0.965 29.403 28.738 -0.500 0.000 1.097 37 Q HN 0.451 nan 8.270 nan 0.000 0.493 38 E N 1.736 121.980 120.200 0.073 0.000 2.051 38 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 38 E C 1.263 177.943 176.600 0.134 0.000 0.991 38 E CA 1.210 57.725 56.400 0.192 0.000 0.799 38 E CB 0.333 30.132 29.700 0.166 0.000 0.748 38 E HN 0.378 nan 8.360 nan 0.000 0.449 39 E N 0.077 120.308 120.200 0.053 0.000 2.077 39 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 39 E C 2.094 178.674 176.600 -0.033 0.000 0.989 39 E CA 1.187 57.599 56.400 0.020 0.000 0.800 39 E CB -0.064 29.639 29.700 0.004 0.000 0.746 39 E HN 0.199 nan 8.360 nan 0.000 0.452 40 E N 1.233 121.392 120.200 -0.068 0.000 2.058 40 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 40 E C 1.910 178.410 176.600 -0.167 0.000 0.997 40 E CA 1.134 57.465 56.400 -0.115 0.000 0.801 40 E CB -0.175 29.439 29.700 -0.144 0.000 0.746 40 E HN 0.213 nan 8.360 nan 0.000 0.450 41 I N 0.423 120.858 120.570 -0.226 0.000 2.226 41 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 41 I C 2.570 178.457 176.117 -0.385 0.000 1.100 41 I CA 1.436 62.507 61.300 -0.381 0.000 1.374 41 I CB -0.346 37.297 38.000 -0.594 0.000 1.057 41 I HN 0.230 nan 8.210 nan 0.000 0.413 42 Q N 0.425 120.072 119.800 -0.255 0.000 2.096 42 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 42 Q C 1.850 177.790 176.000 -0.100 0.000 0.982 42 Q CA 1.802 57.530 55.803 -0.126 0.000 0.850 42 Q CB -0.171 28.586 28.738 0.030 0.000 0.901 42 Q HN 0.479 nan 8.270 nan 0.000 0.422 43 D N 0.458 120.804 120.400 -0.089 0.000 2.097 43 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 43 D C 1.837 178.084 176.300 -0.089 0.000 0.989 43 D CA 1.032 54.988 54.000 -0.073 0.000 0.827 43 D CB -0.153 40.609 40.800 -0.064 0.000 0.966 43 D HN 0.241 nan 8.370 nan 0.000 0.456 44 I N 0.457 120.955 120.570 -0.120 0.000 2.252 44 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 44 I C 2.374 178.421 176.117 -0.116 0.000 1.102 44 I CA 0.573 61.803 61.300 -0.118 0.000 1.385 44 I CB -0.152 37.764 38.000 -0.139 0.000 1.064 44 I HN -0.023 nan 8.210 nan 0.000 0.414 45 L N 0.566 121.701 121.223 -0.147 0.000 2.083 45 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 45 L C 2.604 179.428 176.870 -0.077 0.000 1.083 45 L CA 1.267 56.032 54.840 -0.124 0.000 0.752 45 L CB -0.570 41.393 42.059 -0.160 0.000 0.899 45 L HN 0.200 nan 8.230 nan 0.000 0.433 46 K N 0.415 120.775 120.400 -0.067 0.000 2.057 46 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 46 K C 1.654 178.229 176.600 -0.043 0.000 1.050 46 K CA 1.473 57.734 56.287 -0.043 0.000 0.935 46 K CB -0.201 32.280 32.500 -0.032 0.000 0.715 46 K HN 0.165 nan 8.250 nan 0.000 0.439 47 D N -0.076 120.293 120.400 -0.052 0.000 2.123 47 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 47 D C 1.915 178.185 176.300 -0.051 0.000 0.992 47 D CA 1.292 55.263 54.000 -0.049 0.000 0.833 47 D CB -0.220 40.547 40.800 -0.054 0.000 0.954 47 D HN 0.051 nan 8.370 nan 0.000 0.455 48 V N 1.216 121.095 119.914 -0.059 0.000 2.295 48 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 48 V C 2.393 178.459 176.094 -0.047 0.000 1.049 48 V CA 1.603 63.868 62.300 -0.057 0.000 1.024 48 V CB -0.443 31.343 31.823 -0.063 0.000 0.648 48 V HN 0.196 nan 8.190 nan 0.000 0.447 49 E N -0.188 119.989 120.200 -0.039 0.000 2.086 49 E HA -0.302 4.048 4.350 -0.000 0.000 0.200 49 E C 2.259 178.844 176.600 -0.025 0.000 1.012 49 E CA 2.001 58.385 56.400 -0.027 0.000 0.812 49 E CB -0.133 29.555 29.700 -0.020 0.000 0.743 49 E HN 0.695 nan 8.360 nan 0.000 0.453 50 E N -0.551 119.632 120.200 -0.028 0.000 2.152 50 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 50 E C 2.084 178.666 176.600 -0.031 0.000 0.983 50 E CA 1.084 57.469 56.400 -0.024 0.000 0.818 50 E CB 0.067 29.753 29.700 -0.023 0.000 0.758 50 E HN 0.192 nan 8.360 nan 0.000 0.467 51 T N 1.527 116.055 114.554 -0.043 0.000 2.746 51 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 51 T C 1.960 176.621 174.700 -0.065 0.000 1.039 51 T CA 0.878 62.943 62.100 -0.059 0.000 1.142 51 T CB -0.143 68.682 68.868 -0.072 0.000 0.866 51 T HN 0.117 nan 8.240 nan 0.000 0.444 52 I N 0.732 121.271 120.570 -0.052 0.000 2.286 52 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 52 I C 2.442 178.549 176.117 -0.018 0.000 1.115 52 I CA 0.717 61.992 61.300 -0.043 0.000 1.392 52 I CB -0.406 37.577 38.000 -0.028 0.000 1.065 52 I HN 0.082 nan 8.210 nan 0.000 0.418 53 V N 0.889 120.796 119.914 -0.012 0.000 2.332 53 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 53 V C 2.075 178.174 176.094 0.007 0.000 1.055 53 V CA 2.079 64.380 62.300 0.001 0.000 1.038 53 V CB -0.647 31.175 31.823 -0.001 0.000 0.651 53 V HN 0.416 nan 8.190 nan 0.000 0.450 54 D N -0.012 120.384 120.400 -0.007 0.000 2.117 54 D HA -0.126 4.513 4.640 -0.000 0.000 0.197 54 D C 2.148 178.461 176.300 0.021 0.000 0.987 54 D CA 1.187 55.188 54.000 0.000 0.000 0.829 54 D CB -0.298 40.490 40.800 -0.020 0.000 0.961 54 D HN 0.348 nan 8.370 nan 0.000 0.460 55 L N 0.799 122.011 121.223 -0.018 0.000 2.046 55 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 55 L C 2.077 179.065 176.870 0.197 0.000 1.077 55 L CA 1.085 55.937 54.840 0.020 0.000 0.747 55 L CB -0.331 41.623 42.059 -0.176 0.000 0.896 55 L HN -0.080 nan 8.230 nan 0.000 0.432 56 D N 0.041 120.505 120.400 0.105 0.000 2.117 56 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 56 D C 2.371 178.722 176.300 0.086 0.000 0.987 56 D CA 1.140 55.199 54.000 0.098 0.000 0.829 56 D CB -0.055 40.779 40.800 0.056 0.000 0.961 56 D HN 0.243 nan 8.370 nan 0.000 0.460 57 R N 0.407 120.948 120.500 0.069 0.000 2.081 57 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 57 R C 2.415 178.757 176.300 0.069 0.000 1.131 57 R CA 1.366 57.499 56.100 0.055 0.000 0.960 57 R CB -0.454 29.870 30.300 0.040 0.000 0.856 57 R HN 0.051 nan 8.270 nan 0.000 0.436 58 S N 0.835 116.604 115.700 0.114 0.000 2.370 58 S HA -0.140 4.330 4.470 -0.000 0.000 0.226 58 S C 1.973 176.620 174.600 0.077 0.000 1.033 58 S CA 1.136 59.418 58.200 0.137 0.000 1.011 58 S CB -0.182 63.184 63.200 0.277 0.000 0.852 58 S HN 0.252 nan 8.310 nan 0.000 0.457 59 I N 1.138 121.763 120.570 0.091 0.000 2.163 59 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 59 I C 2.321 178.435 176.117 -0.006 0.000 1.085 59 I CA 1.472 62.769 61.300 -0.006 0.000 1.347 59 I CB -0.437 37.580 38.000 0.029 0.000 1.044 59 I HN 0.348 nan 8.210 nan 0.000 0.408 60 I N 0.093 120.674 120.570 0.019 0.000 2.118 60 I HA -0.331 3.839 4.170 -0.000 0.000 0.241 60 I C 2.518 178.636 176.117 0.002 0.000 1.070 60 I CA 1.545 62.851 61.300 0.010 0.000 1.327 60 I CB -0.473 37.537 38.000 0.018 0.000 1.034 60 I HN 0.048 nan 8.210 nan 0.000 0.405 61 V N 0.353 120.271 119.914 0.007 0.000 2.295 61 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 61 V C 2.425 178.512 176.094 -0.012 0.000 1.049 61 V CA 1.966 64.266 62.300 0.001 0.000 1.024 61 V CB -0.514 31.315 31.823 0.010 0.000 0.648 61 V HN 0.393 nan 8.190 nan 0.000 0.447 62 M N -0.562 119.023 119.600 -0.026 0.000 2.159 62 M HA -0.193 4.286 4.480 -0.000 0.000 0.263 62 M C 2.344 178.617 176.300 -0.045 0.000 1.063 62 M CA 1.647 56.919 55.300 -0.047 0.000 1.110 62 M CB -0.500 32.045 32.600 -0.092 0.000 1.374 62 M HN 0.224 nan 8.290 nan 0.000 0.411 63 K N 0.583 120.959 120.400 -0.039 0.000 2.152 63 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 63 K C 1.928 178.515 176.600 -0.022 0.000 1.048 63 K CA 1.315 57.583 56.287 -0.032 0.000 0.933 63 K CB 0.001 32.487 32.500 -0.024 0.000 0.721 63 K HN 0.306 nan 8.250 nan 0.000 0.447 64 R N 0.692 121.182 120.500 -0.017 0.000 2.127 64 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 64 R C 0.497 176.789 176.300 -0.014 0.000 1.134 64 R CA 0.950 57.043 56.100 -0.013 0.000 0.975 64 R CB -0.307 29.988 30.300 -0.009 0.000 0.865 64 R HN 0.185 nan 8.270 nan 0.000 0.447 65 D N 1.278 121.667 120.400 -0.019 0.000 2.344 65 D HA -0.022 4.617 4.640 -0.000 0.000 0.253 65 D C 0.515 176.803 176.300 -0.021 0.000 1.255 65 D CA 0.223 54.212 54.000 -0.019 0.000 0.894 65 D CB 0.745 41.531 40.800 -0.023 0.000 1.067 65 D HN 0.098 nan 8.370 nan 0.000 0.492 66 E N 2.599 122.789 120.200 -0.016 0.000 2.267 66 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 66 E C 0.571 177.160 176.600 -0.018 0.000 0.998 66 E CA 0.652 57.043 56.400 -0.016 0.000 0.830 66 E CB 0.099 29.791 29.700 -0.012 0.000 0.751 66 E HN 0.445 nan 8.360 nan 0.000 0.491 67 N N 1.128 119.816 118.700 -0.019 0.000 2.449 67 N HA -0.022 4.718 4.740 -0.000 0.000 0.191 67 N C -0.167 175.328 175.510 -0.026 0.000 1.161 67 N CA 0.375 53.413 53.050 -0.020 0.000 0.863 67 N CB 0.257 38.734 38.487 -0.017 0.000 0.980 67 N HN 0.254 nan 8.380 nan 0.000 0.458 68 E N 0.398 120.579 120.200 -0.032 0.000 2.187 68 E HA 0.171 4.521 4.350 -0.000 0.000 0.268 68 E C -1.575 174.998 176.600 -0.045 0.000 0.896 68 E CA -0.727 55.647 56.400 -0.044 0.000 0.766 68 E CB 1.048 30.714 29.700 -0.056 0.000 1.142 68 E HN -0.135 nan 8.360 nan 0.000 0.408 69 D N 4.044 124.415 120.400 -0.048 0.000 2.317 69 D HA 0.091 4.731 4.640 -0.000 0.000 0.234 69 D C 0.494 176.753 176.300 -0.068 0.000 1.112 69 D CA -0.472 53.499 54.000 -0.047 0.000 0.840 69 D CB 1.727 42.505 40.800 -0.036 0.000 1.078 69 D HN 0.310 nan 8.370 nan 0.000 0.486 70 V N 1.864 121.735 119.914 -0.072 0.000 3.596 70 V HA 0.059 4.179 4.120 -0.000 0.000 0.289 70 V C 1.704 177.754 176.094 -0.073 0.000 1.336 70 V CA 0.730 62.969 62.300 -0.102 0.000 1.137 70 V CB -0.481 31.279 31.823 -0.106 0.000 0.966 70 V HN 0.469 nan 8.190 nan 0.000 0.428 71 S N 1.443 117.116 115.700 -0.046 0.000 2.382 71 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 71 S C 2.011 176.600 174.600 -0.018 0.000 1.027 71 S CA 1.520 59.705 58.200 -0.025 0.000 0.991 71 S CB -1.002 62.188 63.200 -0.016 0.000 0.823 71 S HN 0.752 nan 8.310 nan 0.000 0.469 72 G N 2.042 110.825 108.800 -0.027 0.000 2.421 72 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 72 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 72 G C 1.731 176.633 174.900 0.003 0.000 1.171 72 G CA 0.521 45.614 45.100 -0.012 0.000 0.775 72 G HN 0.535 nan 8.290 nan 0.000 0.543 73 R N 0.399 120.867 120.500 -0.052 0.000 2.075 73 R HA -0.013 4.326 4.340 -0.000 0.000 0.232 73 R C 2.527 178.875 176.300 0.079 0.000 1.126 73 R CA 1.302 57.380 56.100 -0.037 0.000 0.963 73 R CB -0.339 29.694 30.300 -0.444 0.000 0.858 73 R HN 0.463 nan 8.270 nan 0.000 0.435 74 E N 0.739 120.953 120.200 0.023 0.000 2.085 74 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 74 E C 2.046 178.679 176.600 0.054 0.000 0.994 74 E CA 1.339 57.767 56.400 0.047 0.000 0.801 74 E CB -0.142 29.568 29.700 0.017 0.000 0.743 74 E HN 0.366 nan 8.360 nan 0.000 0.453 75 A N 1.080 123.925 122.820 0.042 0.000 1.930 75 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 75 A C 2.032 179.649 177.584 0.055 0.000 1.175 75 A CA 1.314 53.375 52.037 0.040 0.000 0.627 75 A CB -0.346 18.670 19.000 0.028 0.000 0.815 75 A HN 0.186 nan 8.150 nan 0.000 0.443 76 Q N -0.550 119.300 119.800 0.083 0.000 2.079 76 Q HA -0.100 4.239 4.340 -0.000 0.000 0.200 76 Q C 2.123 178.173 176.000 0.082 0.000 0.974 76 Q CA 1.605 57.465 55.803 0.095 0.000 0.840 76 Q CB -0.298 28.534 28.738 0.156 0.000 0.898 76 Q HN 0.503 nan 8.270 nan 0.000 0.430 77 V N 1.356 121.337 119.914 0.112 0.000 2.427 77 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 77 V C 2.260 178.381 176.094 0.045 0.000 1.051 77 V CA 1.809 64.155 62.300 0.077 0.000 1.048 77 V CB -0.515 31.377 31.823 0.115 0.000 0.666 77 V HN 0.321 nan 8.190 nan 0.000 0.456 78 K N 0.702 121.129 120.400 0.046 0.000 2.063 78 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 78 K C 2.184 178.799 176.600 0.024 0.000 1.048 78 K CA 1.848 58.154 56.287 0.031 0.000 0.928 78 K CB -0.334 32.183 32.500 0.029 0.000 0.713 78 K HN 0.536 nan 8.250 nan 0.000 0.442 79 N N 1.215 119.930 118.700 0.026 0.000 2.084 79 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 79 N C 1.889 177.407 175.510 0.013 0.000 1.030 79 N CA 1.591 54.653 53.050 0.020 0.000 0.849 79 N CB -0.137 38.364 38.487 0.023 0.000 1.012 79 N HN 0.258 nan 8.380 nan 0.000 0.423 80 I N 1.128 121.704 120.570 0.010 0.000 2.226 80 I HA -0.246 3.923 4.170 -0.000 0.000 0.245 80 I C 2.363 178.479 176.117 -0.002 0.000 1.100 80 I CA 1.164 62.462 61.300 -0.004 0.000 1.374 80 I CB -0.151 37.838 38.000 -0.019 0.000 1.057 80 I HN 0.137 nan 8.210 nan 0.000 0.413 81 K N 0.333 120.735 120.400 0.004 0.000 2.097 81 K HA -0.220 4.100 4.320 -0.000 0.000 0.206 81 K C 2.159 178.764 176.600 0.009 0.000 1.049 81 K CA 1.355 57.645 56.287 0.005 0.000 0.933 81 K CB -0.147 32.359 32.500 0.010 0.000 0.717 81 K HN 0.405 nan 8.250 nan 0.000 0.442 82 Q N 0.517 120.323 119.800 0.011 0.000 2.079 82 Q HA -0.193 4.146 4.340 -0.000 0.000 0.200 82 Q C 2.273 178.280 176.000 0.013 0.000 0.974 82 Q CA 1.312 57.123 55.803 0.013 0.000 0.840 82 Q CB -0.010 28.736 28.738 0.014 0.000 0.898 82 Q HN 0.331 nan 8.270 nan 0.000 0.430 83 Q N 0.529 120.334 119.800 0.010 0.000 2.061 83 Q HA -0.227 4.112 4.340 -0.000 0.000 0.204 83 Q C 2.109 178.114 176.000 0.008 0.000 0.984 83 Q CA 1.307 57.115 55.803 0.009 0.000 0.846 83 Q CB -0.097 28.643 28.738 0.003 0.000 0.902 83 Q HN 0.321 nan 8.270 nan 0.000 0.421 84 L N 1.222 122.446 121.223 0.002 0.000 2.017 84 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 84 L C 1.581 178.459 176.870 0.013 0.000 1.073 84 L CA 2.138 56.978 54.840 -0.001 0.000 0.745 84 L CB -0.607 41.447 42.059 -0.009 0.000 0.894 84 L HN 0.200 nan 8.230 nan 0.000 0.432 85 D N -0.068 120.341 120.400 0.016 0.000 2.097 85 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 85 D C 2.228 178.547 176.300 0.032 0.000 0.989 85 D CA 1.590 55.605 54.000 0.024 0.000 0.827 85 D CB -0.315 40.497 40.800 0.020 0.000 0.966 85 D HN 0.498 nan 8.370 nan 0.000 0.456 86 A N 0.670 123.508 122.820 0.029 0.000 1.883 86 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 86 A C 2.161 179.774 177.584 0.048 0.000 1.186 86 A CA 1.253 53.311 52.037 0.034 0.000 0.624 86 A CB -0.780 18.237 19.000 0.028 0.000 0.822 86 A HN 0.266 nan 8.150 nan 0.000 0.444 87 L N -0.356 120.895 121.223 0.046 0.000 2.056 87 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 87 L C 2.194 179.127 176.870 0.105 0.000 1.078 87 L CA 2.286 57.164 54.840 0.063 0.000 0.749 87 L CB -0.572 41.506 42.059 0.031 0.000 0.901 87 L HN 0.342 nan 8.230 nan 0.000 0.433 88 K N -0.954 119.500 120.400 0.090 0.000 2.063 88 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 88 K C 2.028 178.725 176.600 0.161 0.000 1.048 88 K CA 1.699 58.069 56.287 0.139 0.000 0.928 88 K CB -0.427 32.127 32.500 0.090 0.000 0.713 88 K HN 0.228 nan 8.250 nan 0.000 0.442 89 L N 1.527 122.810 121.223 0.100 0.000 2.017 89 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 89 L C 2.103 179.021 176.870 0.080 0.000 1.073 89 L CA 1.611 56.495 54.840 0.074 0.000 0.745 89 L CB -0.302 41.786 42.059 0.048 0.000 0.894 89 L HN 0.054 nan 8.230 nan 0.000 0.432 90 R N -1.587 118.971 120.500 0.097 0.000 2.096 90 R HA -0.247 4.093 4.340 -0.000 0.000 0.240 90 R C 2.271 178.655 176.300 0.140 0.000 1.139 90 R CA 2.015 58.176 56.100 0.101 0.000 0.952 90 R CB -0.831 29.534 30.300 0.108 0.000 0.854 90 R HN 0.366 nan 8.270 nan 0.000 0.436 91 F N 2.396 122.368 119.950 0.035 0.000 2.075 91 F HA -0.209 4.318 4.527 0.000 0.000 0.297 91 F C 1.699 177.519 175.800 0.033 0.000 1.113 91 F CA 1.724 59.749 58.000 0.042 0.000 1.218 91 F CB -0.331 38.691 39.000 0.037 0.000 0.984 91 F HN -0.059 nan 8.300 nan 0.000 0.472 92 D N 0.104 120.472 120.400 -0.054 0.000 2.182 92 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 92 D C 2.073 178.291 176.300 -0.136 0.000 0.986 92 D CA 1.291 55.201 54.000 -0.149 0.000 0.847 92 D CB -0.349 40.441 40.800 -0.017 0.000 0.942 92 D HN 0.394 nan 8.370 nan 0.000 0.467 93 R N 0.198 120.657 120.500 -0.069 0.000 2.317 93 R HA 0.184 4.524 4.340 -0.000 0.000 0.208 93 R C 0.267 176.535 176.300 -0.053 0.000 0.914 93 R CA -0.255 55.816 56.100 -0.049 0.000 1.060 93 R CB 0.351 30.642 30.300 -0.014 0.000 1.015 93 R HN 0.031 nan 8.270 nan 0.000 0.498 94 R N 1.388 121.840 120.500 -0.081 0.000 2.486 94 R HA 0.030 4.370 4.340 -0.000 0.000 0.303 94 R C 0.113 176.376 176.300 -0.062 0.000 0.958 94 R CA 0.619 56.683 56.100 -0.060 0.000 1.077 94 R CB 0.279 30.537 30.300 -0.070 0.000 0.921 94 R HN -0.005 nan 8.270 nan 0.000 0.406 95 I N 0.000 120.548 120.570 -0.036 0.000 2.984 95 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 95 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 95 I CB 0.000 37.984 38.000 -0.026 0.000 1.214 95 I HN 0.000 nan 8.210 nan 0.000 0.494