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 3oge_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 0.000 177.288 177.300 -0.021 0.000 1.155 2 P CA 0.000 63.080 63.100 -0.034 0.000 0.800 2 P CB 0.000 31.682 31.700 -0.030 0.000 0.726 3 I N 0.547 121.108 120.570 -0.014 0.000 2.499 3 I HA 0.530 4.700 4.170 -0.000 0.000 0.296 3 I C 0.098 176.212 176.117 -0.005 0.000 0.992 3 I CA -0.221 61.076 61.300 -0.006 0.000 1.297 3 I CB 0.690 38.689 38.000 -0.001 0.000 1.410 3 I HN 0.446 nan 8.210 nan 0.000 0.507 4 T N 2.621 117.174 114.554 -0.001 0.000 2.909 4 T HA 0.334 4.684 4.350 -0.000 0.000 0.289 4 T C 1.064 175.766 174.700 0.002 0.000 1.005 4 T CA -0.733 61.367 62.100 -0.000 0.000 1.084 4 T CB 1.248 70.116 68.868 0.000 0.000 0.975 4 T HN 0.769 nan 8.240 nan 0.000 0.509 5 K N 1.613 122.014 120.400 0.001 0.000 2.209 5 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 5 K C 1.609 178.212 176.600 0.006 0.000 1.048 5 K CA 1.288 57.577 56.287 0.003 0.000 0.940 5 K CB -0.099 32.403 32.500 0.002 0.000 0.729 5 K HN 0.706 nan 8.250 nan 0.000 0.451 6 E N 1.520 121.723 120.200 0.005 0.000 2.072 6 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 6 E C 1.976 178.581 176.600 0.008 0.000 0.982 6 E CA 0.848 57.251 56.400 0.006 0.000 0.803 6 E CB 0.050 29.752 29.700 0.004 0.000 0.755 6 E HN 0.399 nan 8.360 nan 0.000 0.453 7 E N 1.120 121.326 120.200 0.009 0.000 2.268 7 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 7 E C 1.941 178.554 176.600 0.021 0.000 0.995 7 E CA 0.753 57.161 56.400 0.013 0.000 0.836 7 E CB 0.169 29.876 29.700 0.011 0.000 0.763 7 E HN 0.028 nan 8.360 nan 0.000 0.491 8 K N -0.059 120.352 120.400 0.018 0.000 2.031 8 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 8 K C 2.210 178.828 176.600 0.030 0.000 1.049 8 K CA 0.988 57.289 56.287 0.023 0.000 0.939 8 K CB 0.153 32.661 32.500 0.014 0.000 0.717 8 K HN -0.018 nan 8.250 nan 0.000 0.438 9 Q N 1.318 121.131 119.800 0.021 0.000 2.061 9 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 9 Q C 1.946 177.960 176.000 0.023 0.000 0.984 9 Q CA 1.654 57.468 55.803 0.020 0.000 0.846 9 Q CB -0.467 28.278 28.738 0.012 0.000 0.902 9 Q HN 0.190 nan 8.270 nan 0.000 0.421 10 K N 0.720 121.131 120.400 0.019 0.000 2.066 10 K HA -0.193 4.127 4.320 -0.000 0.000 0.221 10 K C 1.927 178.545 176.600 0.031 0.000 1.056 10 K CA 2.170 58.465 56.287 0.014 0.000 0.950 10 K CB -0.811 31.698 32.500 0.015 0.000 0.726 10 K HN 0.094 nan 8.250 nan 0.000 0.456 11 V N 0.762 120.721 119.914 0.076 0.000 2.307 11 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 11 V C 2.402 178.624 176.094 0.214 0.000 1.045 11 V CA 2.046 64.454 62.300 0.180 0.000 1.024 11 V CB -0.400 31.526 31.823 0.173 0.000 0.651 11 V HN 0.327 nan 8.190 nan 0.000 0.449 12 I N -0.245 120.394 120.570 0.115 0.000 2.142 12 I HA -0.307 3.863 4.170 -0.000 0.000 0.240 12 I C 2.725 178.879 176.117 0.062 0.000 1.078 12 I CA 1.712 63.065 61.300 0.089 0.000 1.343 12 I CB -0.551 37.472 38.000 0.040 0.000 1.046 12 I HN 0.362 nan 8.210 nan 0.000 0.405 13 Q N 0.457 120.272 119.800 0.025 0.000 2.030 13 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 13 Q C 2.117 178.094 176.000 -0.039 0.000 0.986 13 Q CA 1.783 57.582 55.803 -0.007 0.000 0.843 13 Q CB -0.283 28.448 28.738 -0.012 0.000 0.904 13 Q HN 0.317 nan 8.270 nan 0.000 0.420 14 E N -0.012 120.147 120.200 -0.070 0.000 2.331 14 E HA -0.150 4.200 4.350 -0.000 0.000 0.199 14 E C 0.843 177.197 176.600 -0.410 0.000 1.008 14 E CA 1.154 57.414 56.400 -0.232 0.000 0.843 14 E CB -0.003 29.528 29.700 -0.281 0.000 0.761 14 E HN 0.353 nan 8.360 nan 0.000 0.507 15 F N -0.740 119.185 119.950 -0.041 0.000 2.667 15 F HA 0.444 4.971 4.527 -0.000 0.000 0.288 15 F C 1.191 176.943 175.800 -0.080 0.000 1.086 15 F CA 0.113 58.083 58.000 -0.049 0.000 1.297 15 F CB -0.225 38.750 39.000 -0.041 0.000 1.059 15 F HN -0.041 nan 8.300 nan 0.000 0.624 16 A N 0.992 123.838 122.820 0.043 0.000 2.639 16 A HA -0.097 4.223 4.320 -0.000 0.000 0.229 16 A C 1.411 178.904 177.584 -0.152 0.000 1.062 16 A CA 0.125 52.094 52.037 -0.113 0.000 0.761 16 A CB 0.270 19.172 19.000 -0.163 0.000 0.988 16 A HN 0.281 nan 8.150 nan 0.000 0.510 17 R N -0.159 120.139 120.500 -0.336 0.000 2.246 17 R HA 0.165 4.505 4.340 -0.000 0.000 0.199 17 R C -0.585 175.684 176.300 -0.053 0.000 0.984 17 R CA 0.803 56.789 56.100 -0.189 0.000 1.015 17 R CB -0.569 29.646 30.300 -0.141 0.000 0.930 17 R HN 0.822 nan 8.270 nan 0.000 0.475 18 F N -2.688 117.282 119.950 0.033 0.000 2.708 18 F HA 0.452 4.979 4.527 -0.000 0.000 0.309 18 F C -3.023 172.790 175.800 0.021 0.000 1.120 18 F CA -3.705 54.309 58.000 0.023 0.000 0.978 18 F CB 0.067 39.080 39.000 0.022 0.000 1.283 18 F HN -0.276 nan 8.300 nan 0.000 0.439 19 P HA 0.226 nan 4.420 nan 0.000 0.265 19 P C 0.754 178.193 177.300 0.232 0.000 1.151 19 P CA 2.396 65.601 63.100 0.175 0.000 0.755 19 P CB 0.063 31.849 31.700 0.145 0.000 0.756 20 G N 3.176 112.044 108.800 0.114 0.000 2.509 20 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.259 20 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.259 20 G C -0.313 174.594 174.900 0.012 0.000 1.169 20 G CA 0.534 45.696 45.100 0.104 0.000 0.953 20 G HN 0.881 nan 8.290 nan 0.000 0.563 21 D N -1.222 119.207 120.400 0.048 0.000 3.293 21 D HA -0.042 4.598 4.640 -0.000 0.000 0.252 21 D C 1.164 177.410 176.300 -0.090 0.000 1.073 21 D CA 2.266 56.175 54.000 -0.151 0.000 0.957 21 D CB -1.372 38.957 40.800 -0.785 0.000 0.987 21 D HN 1.746 nan 8.370 nan 0.000 0.422 22 T N -0.575 113.972 114.554 -0.011 0.000 3.148 22 T HA 0.431 4.781 4.350 -0.000 0.000 0.253 22 T C 1.213 175.906 174.700 -0.012 0.000 1.134 22 T CA 0.949 63.045 62.100 -0.006 0.000 1.051 22 T CB 0.679 69.554 68.868 0.013 0.000 0.959 22 T HN 0.470 nan 8.240 nan 0.000 0.525 23 G N 0.802 109.591 108.800 -0.018 0.000 3.407 23 G HA2 0.536 4.496 3.960 -0.000 0.000 0.187 23 G HA3 0.536 4.496 3.960 -0.000 0.000 0.187 23 G C -0.184 174.699 174.900 -0.028 0.000 1.262 23 G CA 0.036 45.128 45.100 -0.014 0.000 0.808 23 G HN 1.215 nan 8.290 nan 0.000 0.687 24 S N -3.090 112.606 115.700 -0.007 0.000 3.661 24 S HA -0.160 4.310 4.470 -0.000 0.000 0.772 24 S C 1.050 175.655 174.600 0.009 0.000 1.194 24 S CA 1.043 59.244 58.200 0.002 0.000 1.148 24 S CB -1.408 61.763 63.200 -0.047 0.000 0.564 24 S HN 1.162 nan 8.310 nan 0.000 0.482 25 T N 3.350 117.932 114.554 0.046 0.000 2.564 25 T HA -0.091 4.259 4.350 -0.000 0.000 0.259 25 T C 1.776 176.478 174.700 0.003 0.000 1.087 25 T CA 1.706 63.839 62.100 0.055 0.000 1.184 25 T CB -0.833 68.113 68.868 0.131 0.000 0.864 25 T HN 0.811 nan 8.240 nan 0.000 0.403 26 E N 1.184 121.388 120.200 0.006 0.000 2.132 26 E HA -0.209 4.141 4.350 -0.000 0.000 0.218 26 E C 2.354 178.870 176.600 -0.140 0.000 1.058 26 E CA 1.445 57.820 56.400 -0.041 0.000 0.882 26 E CB -1.409 28.314 29.700 0.038 0.000 0.774 26 E HN 0.356 nan 8.360 nan 0.000 0.467 27 V N 2.021 121.892 119.914 -0.072 0.000 2.220 27 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 27 V C 2.721 178.744 176.094 -0.119 0.000 1.049 27 V CA 2.416 64.667 62.300 -0.081 0.000 1.003 27 V CB -0.825 30.982 31.823 -0.028 0.000 0.634 27 V HN 0.278 nan 8.190 nan 0.000 0.444 28 Q N -0.533 119.222 119.800 -0.075 0.000 2.096 28 Q HA -0.241 4.099 4.340 -0.000 0.000 0.208 28 Q C 2.261 178.207 176.000 -0.091 0.000 0.993 28 Q CA 2.323 58.087 55.803 -0.065 0.000 0.862 28 Q CB -0.579 28.134 28.738 -0.041 0.000 0.915 28 Q HN 0.583 nan 8.270 nan 0.000 0.416 29 V N 1.126 120.974 119.914 -0.111 0.000 2.215 29 V HA -0.363 3.757 4.120 -0.000 0.000 0.246 29 V C 2.345 178.322 176.094 -0.196 0.000 1.047 29 V CA 2.134 64.356 62.300 -0.130 0.000 0.999 29 V CB -1.305 30.441 31.823 -0.129 0.000 0.635 29 V HN 0.506 nan 8.190 nan 0.000 0.450 30 A N -0.583 122.016 122.820 -0.368 0.000 1.927 30 A HA -0.258 4.061 4.320 -0.000 0.000 0.220 30 A C 2.154 179.618 177.584 -0.200 0.000 1.185 30 A CA 2.378 54.150 52.037 -0.442 0.000 0.639 30 A CB -0.744 17.627 19.000 -1.049 0.000 0.820 30 A HN 0.422 nan 8.150 nan 0.000 0.451 31 L N -0.478 120.657 121.223 -0.146 0.000 1.978 31 L HA -0.229 4.111 4.340 -0.000 0.000 0.218 31 L C 2.639 179.476 176.870 -0.055 0.000 1.075 31 L CA 2.008 56.808 54.840 -0.067 0.000 0.767 31 L CB -0.768 41.260 42.059 -0.051 0.000 0.890 31 L HN 0.456 nan 8.230 nan 0.000 0.434 32 L N -1.799 119.386 121.223 -0.062 0.000 1.970 32 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 32 L C 2.381 179.224 176.870 -0.045 0.000 1.071 32 L CA 1.932 56.745 54.840 -0.046 0.000 0.751 32 L CB -1.207 40.825 42.059 -0.045 0.000 0.889 32 L HN 0.292 nan 8.230 nan 0.000 0.432 33 T N 0.456 114.971 114.554 -0.065 0.000 2.680 33 T HA -0.281 4.069 4.350 -0.000 0.000 0.268 33 T C 1.853 176.534 174.700 -0.031 0.000 1.033 33 T CA 1.848 63.916 62.100 -0.055 0.000 1.152 33 T CB -0.371 68.445 68.868 -0.086 0.000 0.859 33 T HN 0.089 nan 8.240 nan 0.000 0.452 34 L N 0.659 121.864 121.223 -0.030 0.000 1.994 34 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 34 L C 2.674 179.543 176.870 -0.001 0.000 1.071 34 L CA 1.721 56.557 54.840 -0.005 0.000 0.745 34 L CB -0.366 41.694 42.059 0.003 0.000 0.892 34 L HN 0.139 nan 8.230 nan 0.000 0.431 35 R N -0.650 119.846 120.500 -0.008 0.000 2.091 35 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 35 R C 2.234 178.536 176.300 0.003 0.000 1.136 35 R CA 1.842 57.941 56.100 -0.002 0.000 0.959 35 R CB -0.672 29.623 30.300 -0.008 0.000 0.856 35 R HN 0.381 nan 8.270 nan 0.000 0.437 36 I N 1.309 121.876 120.570 -0.007 0.000 2.113 36 I HA -0.315 3.855 4.170 -0.000 0.000 0.238 36 I C 1.606 177.726 176.117 0.004 0.000 1.070 36 I CA 1.774 63.069 61.300 -0.008 0.000 1.332 36 I CB -0.526 37.462 38.000 -0.019 0.000 1.044 36 I HN 0.246 nan 8.210 nan 0.000 0.402 37 N N 0.227 118.931 118.700 0.006 0.000 2.149 37 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 37 N C 1.963 177.491 175.510 0.030 0.000 1.019 37 N CA 0.703 53.762 53.050 0.016 0.000 0.857 37 N CB -0.089 38.406 38.487 0.014 0.000 0.997 37 N HN 0.210 nan 8.380 nan 0.000 0.426 38 R N 0.991 121.509 120.500 0.029 0.000 2.080 38 R HA -0.068 4.272 4.340 -0.000 0.000 0.236 38 R C 2.125 178.469 176.300 0.075 0.000 1.137 38 R CA 0.826 56.950 56.100 0.041 0.000 0.943 38 R CB -1.083 29.231 30.300 0.024 0.000 0.846 38 R HN 0.312 nan 8.270 nan 0.000 0.431 39 L N 1.010 122.274 121.223 0.070 0.000 2.131 39 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 39 L C 2.256 179.188 176.870 0.103 0.000 1.092 39 L CA 1.501 56.410 54.840 0.116 0.000 0.759 39 L CB -0.712 41.387 42.059 0.067 0.000 0.903 39 L HN 0.181 nan 8.230 nan 0.000 0.435 40 S N 0.256 115.988 115.700 0.053 0.000 2.462 40 S HA -0.291 4.179 4.470 -0.000 0.000 0.219 40 S C 1.752 176.387 174.600 0.059 0.000 1.048 40 S CA 1.890 60.112 58.200 0.036 0.000 1.119 40 S CB -0.296 62.919 63.200 0.025 0.000 1.100 40 S HN 0.484 nan 8.310 nan 0.000 0.411 41 E N 0.031 120.272 120.200 0.068 0.000 2.197 41 E HA -0.247 4.103 4.350 -0.000 0.000 0.205 41 E C 1.800 178.481 176.600 0.135 0.000 1.029 41 E CA 1.860 58.308 56.400 0.079 0.000 0.828 41 E CB -0.525 29.218 29.700 0.071 0.000 0.737 41 E HN 0.769 nan 8.360 nan 0.000 0.464 42 H N -0.030 119.077 119.070 0.061 0.000 2.253 42 H HA -0.073 4.483 4.556 -0.000 0.000 0.296 42 H C 1.937 177.357 175.328 0.153 0.000 1.074 42 H CA 2.110 58.220 56.048 0.103 0.000 1.263 42 H CB -0.672 29.125 29.762 0.059 0.000 1.363 42 H HN 0.201 nan 8.280 nan 0.000 0.489 43 L N 0.222 121.270 121.223 -0.292 0.000 2.046 43 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 43 L C 2.703 179.517 176.870 -0.093 0.000 1.077 43 L CA 1.651 56.301 54.840 -0.316 0.000 0.747 43 L CB -0.558 41.406 42.059 -0.159 0.000 0.896 43 L HN 0.291 nan 8.230 nan 0.000 0.432 44 K N -0.234 120.152 120.400 -0.022 0.000 2.448 44 K HA -0.195 4.125 4.320 -0.000 0.000 0.200 44 K C 1.529 178.118 176.600 -0.019 0.000 1.045 44 K CA 1.067 57.353 56.287 -0.002 0.000 0.933 44 K CB 0.130 32.642 32.500 0.020 0.000 0.755 44 K HN 0.186 nan 8.250 nan 0.000 0.481 45 V N -1.212 118.688 119.914 -0.023 0.000 2.854 45 V HA -0.013 4.107 4.120 -0.000 0.000 0.236 45 V C 0.158 176.133 176.094 -0.199 0.000 1.157 45 V CA 0.444 62.678 62.300 -0.109 0.000 1.187 45 V CB -0.047 31.691 31.823 -0.141 0.000 0.949 45 V HN 0.182 nan 8.190 nan 0.000 0.488 46 H N 2.104 121.128 119.070 -0.076 0.000 2.855 46 H HA 0.201 4.757 4.556 -0.000 0.000 0.238 46 H C 1.297 176.515 175.328 -0.183 0.000 1.847 46 H CA -0.237 55.749 56.048 -0.103 0.000 1.368 46 H CB 0.060 29.787 29.762 -0.057 0.000 1.758 46 H HN 0.286 nan 8.280 nan 0.000 0.546 47 K N 0.986 121.337 120.400 -0.082 0.000 2.211 47 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 47 K C 1.206 177.641 176.600 -0.275 0.000 1.047 47 K CA 0.762 56.971 56.287 -0.130 0.000 0.935 47 K CB 0.157 32.613 32.500 -0.072 0.000 0.728 47 K HN 0.281 nan 8.250 nan 0.000 0.452 48 K N 1.448 121.740 120.400 -0.180 0.000 2.362 48 K HA -0.071 4.249 4.320 -0.000 0.000 0.200 48 K C 0.322 176.724 176.600 -0.331 0.000 1.046 48 K CA 0.546 56.706 56.287 -0.213 0.000 0.952 48 K CB -0.339 32.142 32.500 -0.032 0.000 0.753 48 K HN 0.161 nan 8.250 nan 0.000 0.466 49 D N 0.718 120.959 120.400 -0.264 0.000 2.441 49 D HA 0.017 4.657 4.640 -0.000 0.000 0.221 49 D C 0.633 176.850 176.300 -0.137 0.000 1.156 49 D CA 0.032 53.959 54.000 -0.122 0.000 0.896 49 D CB 0.257 41.031 40.800 -0.043 0.000 1.028 49 D HN 0.082 nan 8.370 nan 0.000 0.509 50 H N 2.365 121.529 119.070 0.156 0.000 2.506 50 H HA 0.008 4.564 4.556 -0.000 0.000 0.289 50 H C 1.092 176.478 175.328 0.097 0.000 1.009 50 H CA 0.505 56.602 56.048 0.082 0.000 1.303 50 H CB 0.212 29.954 29.762 -0.034 0.000 1.453 50 H HN 0.550 nan 8.280 nan 0.000 0.526 51 H N 0.587 119.759 119.070 0.171 0.000 2.426 51 H HA -0.081 4.475 4.556 -0.000 0.000 0.298 51 H C 2.263 177.652 175.328 0.102 0.000 1.107 51 H CA 1.676 57.792 56.048 0.114 0.000 1.298 51 H CB 0.094 29.902 29.762 0.077 0.000 1.377 51 H HN 0.124 nan 8.280 nan 0.000 0.519 52 S N -0.702 115.139 115.700 0.235 0.000 2.377 52 S HA -0.165 4.305 4.470 -0.000 0.000 0.223 52 S C 1.989 176.666 174.600 0.128 0.000 1.030 52 S CA 0.749 59.044 58.200 0.158 0.000 0.970 52 S CB -0.226 63.073 63.200 0.165 0.000 0.830 52 S HN 0.609 nan 8.310 nan 0.000 0.473 53 H N 2.114 121.219 119.070 0.059 0.000 2.426 53 H HA -0.059 4.497 4.556 -0.000 0.000 0.298 53 H C 2.348 177.703 175.328 0.044 0.000 1.107 53 H CA 1.623 57.699 56.048 0.045 0.000 1.298 53 H CB -0.125 29.681 29.762 0.073 0.000 1.377 53 H HN 0.296 nan 8.280 nan 0.000 0.519 54 R N 0.013 120.609 120.500 0.161 0.000 2.094 54 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 54 R C 2.614 178.922 176.300 0.013 0.000 1.137 54 R CA 1.629 57.783 56.100 0.089 0.000 0.943 54 R CB -0.671 29.673 30.300 0.075 0.000 0.850 54 R HN 0.391 nan 8.270 nan 0.000 0.433 55 G N 1.734 110.546 108.800 0.020 0.000 2.545 55 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.217 55 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.217 55 G C 1.305 176.177 174.900 -0.047 0.000 1.218 55 G CA 0.992 46.091 45.100 -0.001 0.000 0.787 55 G HN 0.364 nan 8.290 nan 0.000 0.571 56 L N 0.642 121.813 121.223 -0.087 0.000 2.058 56 L HA -0.204 4.136 4.340 -0.000 0.000 0.226 56 L C 2.718 179.493 176.870 -0.158 0.000 1.089 56 L CA 1.782 56.532 54.840 -0.150 0.000 0.799 56 L CB -0.803 41.085 42.059 -0.285 0.000 0.900 56 L HN 0.279 nan 8.230 nan 0.000 0.442 57 L N -1.773 119.335 121.223 -0.191 0.000 1.989 57 L HA -0.299 4.041 4.340 -0.000 0.000 0.211 57 L C 2.627 179.465 176.870 -0.053 0.000 1.071 57 L CA 2.350 57.123 54.840 -0.111 0.000 0.749 57 L CB -0.402 41.629 42.059 -0.047 0.000 0.890 57 L HN 0.417 nan 8.230 nan 0.000 0.431 58 M N -1.125 118.454 119.600 -0.036 0.000 2.065 58 M HA -0.305 4.175 4.480 -0.000 0.000 0.259 58 M C 2.398 178.683 176.300 -0.025 0.000 1.069 58 M CA 2.034 57.321 55.300 -0.021 0.000 1.110 58 M CB -0.260 32.333 32.600 -0.012 0.000 1.328 58 M HN 0.200 nan 8.290 nan 0.000 0.405 59 M N -0.833 118.748 119.600 -0.031 0.000 2.088 59 M HA -0.256 4.224 4.480 -0.000 0.000 0.256 59 M C 2.117 178.399 176.300 -0.030 0.000 1.071 59 M CA 1.594 56.876 55.300 -0.029 0.000 1.097 59 M CB -0.902 31.680 32.600 -0.031 0.000 1.315 59 M HN 0.168 nan 8.290 nan 0.000 0.406 60 V N 0.602 120.493 119.914 -0.039 0.000 2.282 60 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 60 V C 2.639 178.722 176.094 -0.018 0.000 1.057 60 V CA 2.326 64.608 62.300 -0.030 0.000 1.032 60 V CB -1.776 30.024 31.823 -0.039 0.000 0.645 60 V HN 0.673 nan 8.190 nan 0.000 0.447 61 G N -1.172 107.618 108.800 -0.018 0.000 2.480 61 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.216 61 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.216 61 G C 1.470 176.364 174.900 -0.009 0.000 1.200 61 G CA 1.227 46.321 45.100 -0.010 0.000 0.782 61 G HN 0.475 nan 8.290 nan 0.000 0.554 62 Q N 0.561 120.352 119.800 -0.014 0.000 2.029 62 Q HA -0.189 4.151 4.340 -0.000 0.000 0.209 62 Q C 2.526 178.519 176.000 -0.011 0.000 0.999 62 Q CA 2.425 58.219 55.803 -0.016 0.000 0.857 62 Q CB -0.559 28.167 28.738 -0.021 0.000 0.926 62 Q HN 0.539 nan 8.270 nan 0.000 0.415 63 R N -0.222 120.271 120.500 -0.011 0.000 2.115 63 R HA -0.261 4.079 4.340 -0.000 0.000 0.239 63 R C 2.384 178.693 176.300 0.015 0.000 1.133 63 R CA 2.216 58.313 56.100 -0.004 0.000 0.935 63 R CB -0.455 29.839 30.300 -0.010 0.000 0.853 63 R HN 0.340 nan 8.270 nan 0.000 0.433 64 R N 0.045 120.554 120.500 0.014 0.000 2.136 64 R HA -0.272 4.068 4.340 -0.000 0.000 0.242 64 R C 2.171 178.485 176.300 0.023 0.000 1.131 64 R CA 2.420 58.533 56.100 0.022 0.000 0.937 64 R CB -0.313 29.995 30.300 0.013 0.000 0.863 64 R HN 0.166 nan 8.270 nan 0.000 0.435 65 R N 0.101 120.609 120.500 0.014 0.000 2.171 65 R HA -0.183 4.157 4.340 -0.000 0.000 0.232 65 R C 2.245 178.573 176.300 0.047 0.000 1.116 65 R CA 2.117 58.227 56.100 0.016 0.000 0.901 65 R CB -1.175 29.120 30.300 -0.007 0.000 0.850 65 R HN 0.193 nan 8.270 nan 0.000 0.431 66 L N 0.469 121.715 121.223 0.039 0.000 2.010 66 L HA -0.240 4.100 4.340 -0.000 0.000 0.219 66 L C 2.383 179.337 176.870 0.140 0.000 1.077 66 L CA 1.697 56.590 54.840 0.088 0.000 0.773 66 L CB -1.061 41.026 42.059 0.046 0.000 0.892 66 L HN 0.237 nan 8.230 nan 0.000 0.436 67 L N -1.122 120.156 121.223 0.091 0.000 2.013 67 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 67 L C 2.878 179.742 176.870 -0.010 0.000 1.073 67 L CA 1.595 56.496 54.840 0.101 0.000 0.753 67 L CB -0.347 41.788 42.059 0.127 0.000 0.890 67 L HN 0.314 nan 8.230 nan 0.000 0.432 68 R N -1.142 119.352 120.500 -0.011 0.000 2.081 68 R HA -0.252 4.088 4.340 -0.000 0.000 0.235 68 R C 2.463 178.727 176.300 -0.061 0.000 1.131 68 R CA 1.878 57.931 56.100 -0.079 0.000 0.960 68 R CB -0.505 29.781 30.300 -0.024 0.000 0.856 68 R HN 0.351 nan 8.270 nan 0.000 0.436 69 Y N 1.138 121.388 120.300 -0.082 0.000 2.145 69 Y HA -0.251 4.299 4.550 0.000 0.000 0.286 69 Y C 1.979 177.841 175.900 -0.063 0.000 1.145 69 Y CA 1.744 59.807 58.100 -0.060 0.000 1.148 69 Y CB -0.526 37.914 38.460 -0.033 0.000 0.981 69 Y HN 0.160 nan 8.280 nan 0.000 0.507 70 L N 1.122 122.307 121.223 -0.063 0.000 1.989 70 L HA -0.255 4.085 4.340 -0.000 0.000 0.211 70 L C 2.573 179.323 176.870 -0.200 0.000 1.071 70 L CA 2.530 57.289 54.840 -0.133 0.000 0.749 70 L CB -1.386 40.724 42.059 0.085 0.000 0.890 70 L HN 0.511 nan 8.230 nan 0.000 0.431 71 Q N -0.537 119.067 119.800 -0.326 0.000 2.197 71 Q HA -0.299 4.040 4.340 -0.000 0.000 0.207 71 Q C 2.378 178.185 176.000 -0.323 0.000 0.984 71 Q CA 2.068 57.525 55.803 -0.576 0.000 0.869 71 Q CB -0.107 27.842 28.738 -1.315 0.000 0.906 71 Q HN 0.624 nan 8.270 nan 0.000 0.426 72 R N -0.114 120.211 120.500 -0.292 0.000 2.056 72 R HA -0.123 4.217 4.340 -0.000 0.000 0.227 72 R C 2.082 178.244 176.300 -0.230 0.000 1.149 72 R CA 1.414 57.377 56.100 -0.227 0.000 0.937 72 R CB -0.127 30.055 30.300 -0.196 0.000 0.835 72 R HN 0.152 nan 8.270 nan 0.000 0.430 73 E N 0.525 120.507 120.200 -0.364 0.000 2.097 73 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 73 E C -0.067 176.432 176.600 -0.169 0.000 1.000 73 E CA 1.209 57.420 56.400 -0.316 0.000 0.804 73 E CB -0.084 29.308 29.700 -0.513 0.000 0.740 73 E HN 0.407 nan 8.360 nan 0.000 0.454 74 D N -1.277 119.039 120.400 -0.140 0.000 2.323 74 D HA 0.086 4.726 4.640 -0.000 0.000 0.242 74 D C -2.059 174.247 176.300 0.010 0.000 1.347 74 D CA -1.761 52.210 54.000 -0.049 0.000 0.988 74 D CB 1.540 42.327 40.800 -0.022 0.000 1.314 74 D HN -0.234 nan 8.370 nan 0.000 0.564 75 P HA -0.235 nan 4.420 nan 0.000 0.214 75 P C 1.232 178.608 177.300 0.126 0.000 1.169 75 P CA 1.261 64.413 63.100 0.087 0.000 0.908 75 P CB 0.578 32.308 31.700 0.049 0.000 0.791 76 E N 1.099 121.340 120.200 0.068 0.000 2.054 76 E HA -0.255 4.095 4.350 -0.000 0.000 0.225 76 E C 2.039 178.676 176.600 0.062 0.000 1.048 76 E CA 2.263 58.695 56.400 0.054 0.000 0.899 76 E CB -0.871 28.850 29.700 0.035 0.000 0.801 76 E HN 0.244 nan 8.360 nan 0.000 0.495 77 R N -0.183 120.356 120.500 0.066 0.000 2.346 77 R HA -0.101 4.239 4.340 -0.000 0.000 0.199 77 R C 1.922 178.283 176.300 0.102 0.000 1.015 77 R CA 0.920 57.060 56.100 0.067 0.000 1.058 77 R CB -0.528 29.809 30.300 0.062 0.000 0.921 77 R HN 0.379 nan 8.270 nan 0.000 0.475 78 Y N 2.608 122.906 120.300 -0.004 0.000 2.134 78 Y HA -0.007 4.543 4.550 0.000 0.000 0.283 78 Y C 2.128 178.030 175.900 0.004 0.000 1.108 78 Y CA 1.086 59.182 58.100 -0.006 0.000 1.096 78 Y CB -0.218 38.232 38.460 -0.018 0.000 1.005 78 Y HN -0.119 nan 8.280 nan 0.000 0.487 79 R N 0.852 121.213 120.500 -0.232 0.000 2.159 79 R HA -0.295 4.045 4.340 -0.000 0.000 0.252 79 R C 2.451 178.628 176.300 -0.206 0.000 1.144 79 R CA 1.905 57.833 56.100 -0.287 0.000 0.961 79 R CB -1.273 28.976 30.300 -0.084 0.000 0.877 79 R HN 0.485 nan 8.270 nan 0.000 0.444 80 A N 1.539 124.305 122.820 -0.090 0.000 1.873 80 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 80 A C 2.198 179.766 177.584 -0.027 0.000 1.193 80 A CA 1.620 53.636 52.037 -0.035 0.000 0.629 80 A CB -0.609 18.397 19.000 0.010 0.000 0.826 80 A HN 0.284 nan 8.150 nan 0.000 0.447 81 L N -0.314 120.890 121.223 -0.031 0.000 2.005 81 L HA -0.073 4.266 4.340 -0.000 0.000 0.207 81 L C 2.172 179.002 176.870 -0.067 0.000 1.072 81 L CA 1.966 56.804 54.840 -0.003 0.000 0.744 81 L CB -0.510 41.548 42.059 -0.002 0.000 0.895 81 L HN 0.480 nan 8.230 nan 0.000 0.433 82 I N -0.249 120.207 120.570 -0.190 0.000 2.361 82 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 82 I C 2.279 178.317 176.117 -0.131 0.000 1.133 82 I CA 1.876 63.056 61.300 -0.200 0.000 1.413 82 I CB -0.592 37.169 38.000 -0.398 0.000 1.073 82 I HN 0.661 nan 8.210 nan 0.000 0.424 83 E N 1.307 121.429 120.200 -0.130 0.000 2.015 83 E HA -0.273 4.077 4.350 -0.000 0.000 0.191 83 E C 2.187 178.778 176.600 -0.015 0.000 0.991 83 E CA 1.225 57.583 56.400 -0.069 0.000 0.802 83 E CB -0.189 29.471 29.700 -0.066 0.000 0.759 83 E HN 0.450 nan 8.360 nan 0.000 0.447 84 K N 0.115 120.527 120.400 0.020 0.000 2.113 84 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 84 K C 2.215 178.881 176.600 0.110 0.000 1.047 84 K CA 1.280 57.617 56.287 0.084 0.000 0.928 84 K CB -0.129 32.474 32.500 0.170 0.000 0.716 84 K HN 0.258 nan 8.250 nan 0.000 0.446 85 L N -0.167 121.100 121.223 0.072 0.000 2.558 85 L HA 0.063 4.403 4.340 -0.000 0.000 0.225 85 L C 0.573 177.451 176.870 0.013 0.000 1.128 85 L CA 0.094 54.959 54.840 0.042 0.000 0.868 85 L CB 0.025 42.060 42.059 -0.040 0.000 1.006 85 L HN 0.352 nan 8.230 nan 0.000 0.454 86 G N 1.581 110.382 108.800 0.002 0.000 2.367 86 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.295 86 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.295 86 G C -0.124 174.769 174.900 -0.012 0.000 1.019 86 G CA 0.198 45.294 45.100 -0.006 0.000 1.224 86 G HN 0.293 nan 8.290 nan 0.000 0.510 87 I N -0.417 120.137 120.570 -0.026 0.000 3.436 87 I HA 0.691 4.861 4.170 -0.000 0.000 0.296 87 I C 0.853 176.963 176.117 -0.012 0.000 1.143 87 I CA -1.482 59.807 61.300 -0.018 0.000 1.009 87 I CB 1.368 39.356 38.000 -0.020 0.000 1.301 87 I HN 0.316 nan 8.210 nan 0.000 0.503 88 R N 1.283 121.788 120.500 0.009 0.000 2.388 88 R HA -0.089 4.251 4.340 -0.000 0.000 0.344 88 R C -0.540 175.770 176.300 0.016 0.000 1.043 88 R CA 0.362 56.476 56.100 0.023 0.000 0.776 88 R CB -1.808 28.507 30.300 0.025 0.000 2.324 88 R HN 1.019 nan 8.270 nan 0.000 0.479 89 G N 0.000 108.811 108.800 0.018 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 45.109 45.100 0.016 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925