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 2wcf_1_A DATA FIRST_RESID 0 DATA SEQUENCE STKLEEHLEG IVNIFHQYSV RKGHFDTLSK GELKQLLTKE LANTIKNIKD DATA SEQUENCE KAVIDEIFQG LDANQDEQVD FQEFISLVAI ALKAAHYHTH K 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.597 174.600 -0.005 0.000 1.055 0 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 0 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 1 T N -0.567 113.989 114.554 0.002 0.000 2.828 1 T HA 0.410 4.762 4.350 0.002 0.000 0.290 1 T C 1.346 176.049 174.700 0.004 0.000 1.019 1 T CA -0.288 61.817 62.100 0.009 0.000 1.031 1 T CB 0.831 69.711 68.868 0.020 0.000 1.001 1 T HN 0.318 nan 8.240 nan 0.000 0.531 2 K N 0.203 120.614 120.400 0.017 0.000 2.009 2 K HA -0.075 4.247 4.320 0.002 0.000 0.210 2 K C 2.136 178.785 176.600 0.082 0.000 1.049 2 K CA 1.392 57.694 56.287 0.025 0.000 0.929 2 K CB -1.232 31.309 32.500 0.069 0.000 0.714 2 K HN 0.650 nan 8.250 nan 0.000 0.440 3 L N 1.532 122.823 121.223 0.113 0.000 1.989 3 L HA -0.163 4.179 4.340 0.002 0.000 0.211 3 L C 2.097 179.038 176.870 0.119 0.000 1.071 3 L CA 2.022 56.951 54.840 0.149 0.000 0.749 3 L CB -0.950 41.165 42.059 0.093 0.000 0.890 3 L HN 0.384 nan 8.230 nan 0.000 0.431 4 E N -0.287 119.950 120.200 0.062 0.000 2.065 4 E HA -0.312 4.040 4.350 0.002 0.000 0.201 4 E C 2.035 178.649 176.600 0.022 0.000 1.016 4 E CA 2.004 58.427 56.400 0.039 0.000 0.818 4 E CB -0.272 29.439 29.700 0.018 0.000 0.749 4 E HN 0.644 nan 8.360 nan 0.000 0.453 5 E N -0.361 119.818 120.200 -0.034 0.000 2.097 5 E HA -0.224 4.127 4.350 0.002 0.000 0.196 5 E C 1.986 178.531 176.600 -0.091 0.000 1.000 5 E CA 1.412 57.755 56.400 -0.097 0.000 0.804 5 E CB -0.166 29.423 29.700 -0.186 0.000 0.740 5 E HN 0.437 nan 8.360 nan 0.000 0.454 6 H N 0.015 119.118 119.070 0.054 0.000 2.395 6 H HA -0.021 4.537 4.556 0.002 0.000 0.299 6 H C 2.119 177.505 175.328 0.097 0.000 1.070 6 H CA 0.931 57.023 56.048 0.073 0.000 1.356 6 H CB 0.075 29.879 29.762 0.070 0.000 1.401 6 H HN 0.052 nan 8.280 nan 0.000 0.524 7 L N 0.389 121.736 121.223 0.207 0.000 2.012 7 L HA -0.227 4.115 4.340 0.002 0.000 0.210 7 L C 2.551 179.500 176.870 0.132 0.000 1.073 7 L CA 1.673 56.618 54.840 0.175 0.000 0.748 7 L CB -0.424 41.708 42.059 0.121 0.000 0.891 7 L HN 0.415 nan 8.230 nan 0.000 0.431 8 E N 0.218 120.461 120.200 0.072 0.000 2.065 8 E HA -0.245 4.106 4.350 0.002 0.000 0.201 8 E C 2.120 178.770 176.600 0.085 0.000 1.016 8 E CA 1.563 57.988 56.400 0.041 0.000 0.818 8 E CB -0.316 29.388 29.700 0.007 0.000 0.749 8 E HN 0.456 nan 8.360 nan 0.000 0.453 9 G N 1.164 110.026 108.800 0.104 0.000 2.553 9 G HA2 -0.308 3.653 3.960 0.002 0.000 0.218 9 G HA3 -0.308 3.653 3.960 0.002 0.000 0.218 9 G C 1.591 176.615 174.900 0.207 0.000 1.195 9 G CA 1.559 46.741 45.100 0.137 0.000 0.779 9 G HN 0.338 nan 8.290 nan 0.000 0.577 10 I N 0.315 121.048 120.570 0.272 0.000 2.361 10 I HA -0.137 4.035 4.170 0.002 0.000 0.251 10 I C 2.750 179.186 176.117 0.532 0.000 1.133 10 I CA 0.350 61.894 61.300 0.407 0.000 1.413 10 I CB -0.223 38.048 38.000 0.452 0.000 1.073 10 I HN 0.051 nan 8.210 nan 0.000 0.424 11 V N 0.939 121.062 119.914 0.349 0.000 2.343 11 V HA -0.290 3.832 4.120 0.002 0.000 0.247 11 V C 2.044 178.300 176.094 0.270 0.000 1.051 11 V CA 2.205 64.647 62.300 0.236 0.000 1.036 11 V CB -0.944 30.796 31.823 -0.138 0.000 0.654 11 V HN 0.484 nan 8.190 nan 0.000 0.451 12 N N 0.106 118.906 118.700 0.166 0.000 2.025 12 N HA -0.185 4.556 4.740 0.002 0.000 0.194 12 N C 1.858 177.473 175.510 0.175 0.000 1.044 12 N CA 1.753 54.866 53.050 0.105 0.000 0.851 12 N CB -0.272 38.243 38.487 0.047 0.000 1.036 12 N HN 0.366 nan 8.380 nan 0.000 0.422 13 I N 0.565 121.266 120.570 0.219 0.000 2.087 13 I HA -0.337 3.834 4.170 0.002 0.000 0.240 13 I C 2.161 178.459 176.117 0.302 0.000 1.054 13 I CA 1.301 62.759 61.300 0.262 0.000 1.311 13 I CB -0.429 37.739 38.000 0.280 0.000 1.024 13 I HN 0.143 nan 8.210 nan 0.000 0.402 14 F N 1.215 121.221 119.950 0.093 0.000 2.091 14 F HA -0.337 4.191 4.527 0.002 0.000 0.299 14 F C 2.774 178.591 175.800 0.028 0.000 1.103 14 F CA 2.263 60.183 58.000 -0.132 0.000 1.228 14 F CB -0.835 38.077 39.000 -0.148 0.000 0.984 14 F HN 0.187 nan 8.300 nan 0.000 0.477 15 H N 0.343 119.397 119.070 -0.026 0.000 2.422 15 H HA -0.147 4.410 4.556 0.002 0.000 0.298 15 H C 2.079 177.261 175.328 -0.244 0.000 1.098 15 H CA 2.111 58.030 56.048 -0.216 0.000 1.315 15 H CB -0.147 29.534 29.762 -0.135 0.000 1.382 15 H HN 0.476 nan 8.280 nan 0.000 0.523 16 Q N -0.758 119.071 119.800 0.049 0.000 2.050 16 Q HA -0.172 4.170 4.340 0.002 0.000 0.202 16 Q C 2.172 178.063 176.000 -0.181 0.000 0.980 16 Q CA 1.646 57.423 55.803 -0.043 0.000 0.840 16 Q CB -0.187 28.529 28.738 -0.037 0.000 0.898 16 Q HN 0.490 nan 8.270 nan 0.000 0.424 17 Y N 0.642 120.811 120.300 -0.218 0.000 2.128 17 Y HA -0.276 4.275 4.550 0.002 0.000 0.284 17 Y C 2.723 178.428 175.900 -0.325 0.000 1.154 17 Y CA 1.665 59.614 58.100 -0.253 0.000 1.149 17 Y CB -0.267 38.026 38.460 -0.278 0.000 0.976 17 Y HN 0.048 nan 8.280 nan 0.000 0.505 18 S N -0.795 114.691 115.700 -0.356 0.000 2.382 18 S HA -0.161 4.310 4.470 0.002 0.000 0.228 18 S C 2.180 176.604 174.600 -0.292 0.000 1.027 18 S CA 1.361 59.320 58.200 -0.401 0.000 0.991 18 S CB -0.636 62.200 63.200 -0.606 0.000 0.823 18 S HN 0.211 nan 8.310 nan 0.000 0.469 19 V N 1.610 121.332 119.914 -0.321 0.000 2.323 19 V HA -0.119 4.002 4.120 0.002 0.000 0.244 19 V C 2.679 178.677 176.094 -0.160 0.000 1.041 19 V CA 1.769 63.928 62.300 -0.236 0.000 1.025 19 V CB -0.739 30.943 31.823 -0.235 0.000 0.656 19 V HN 0.509 nan 8.190 nan 0.000 0.451 20 R N 0.117 120.512 120.500 -0.176 0.000 2.152 20 R HA -0.096 4.245 4.340 0.002 0.000 0.232 20 R C 1.937 178.162 176.300 -0.124 0.000 1.117 20 R CA 1.446 57.452 56.100 -0.157 0.000 0.981 20 R CB -0.589 29.577 30.300 -0.223 0.000 0.870 20 R HN 0.572 nan 8.270 nan 0.000 0.451 21 K N -1.967 118.361 120.400 -0.119 0.000 2.355 21 K HA 0.337 4.658 4.320 0.002 0.000 0.198 21 K C 1.259 177.819 176.600 -0.067 0.000 1.039 21 K CA 0.812 57.051 56.287 -0.080 0.000 1.075 21 K CB 1.414 33.879 32.500 -0.058 0.000 0.870 21 K HN 0.526 nan 8.250 nan 0.000 0.540 22 G N -0.328 108.425 108.800 -0.079 0.000 4.278 22 G HA2 -0.114 3.847 3.960 0.002 0.000 0.160 22 G HA3 -0.114 3.847 3.960 0.002 0.000 0.160 22 G C 0.153 175.025 174.900 -0.048 0.000 2.002 22 G CA -0.027 45.041 45.100 -0.052 0.000 1.013 22 G HN 0.505 nan 8.290 nan 0.000 0.315 23 H N -0.346 118.692 119.070 -0.054 0.000 2.499 23 H HA 0.748 5.306 4.556 0.002 0.000 0.352 23 H C 0.820 176.130 175.328 -0.031 0.000 1.237 23 H CA 0.092 56.133 56.048 -0.012 0.000 1.343 23 H CB 1.039 30.801 29.762 -0.000 0.000 1.578 23 H HN 0.595 nan 8.280 nan 0.000 0.577 24 F N 0.525 120.392 119.950 -0.138 0.000 2.335 24 F HA 0.069 4.598 4.527 0.003 0.000 0.296 24 F C 0.499 176.114 175.800 -0.308 0.000 1.091 24 F CA 1.748 59.627 58.000 -0.201 0.000 1.399 24 F CB 0.488 39.430 39.000 -0.096 0.000 1.067 24 F HN 0.731 nan 8.300 nan 0.000 0.520 25 D N -0.683 119.824 120.400 0.178 0.000 2.822 25 D HA 0.194 4.836 4.640 0.002 0.000 0.327 25 D C -0.531 175.847 176.300 0.131 0.000 1.577 25 D CA 0.129 54.186 54.000 0.095 0.000 0.785 25 D CB -0.405 40.618 40.800 0.372 0.000 1.199 25 D HN 0.138 nan 8.370 nan 0.000 0.443 26 T N -2.028 112.542 114.554 0.027 0.000 2.896 26 T HA 0.716 5.067 4.350 0.002 0.000 0.297 26 T C -1.104 173.557 174.700 -0.064 0.000 1.108 26 T CA -0.974 61.176 62.100 0.084 0.000 1.004 26 T CB 2.293 71.222 68.868 0.103 0.000 1.159 26 T HN 0.146 nan 8.240 nan 0.000 0.499 27 L N 0.426 121.647 121.223 -0.003 0.000 2.445 27 L HA 0.808 5.149 4.340 0.002 0.000 0.262 27 L C 0.190 177.076 176.870 0.026 0.000 0.974 27 L CA -0.185 54.614 54.840 -0.067 0.000 0.822 27 L CB 1.600 43.549 42.059 -0.184 0.000 1.339 27 L HN 1.184 nan 8.230 nan 0.000 0.409 28 S N 2.329 118.033 115.700 0.006 0.000 2.589 28 S HA 0.236 4.708 4.470 0.002 0.000 0.265 28 S C 0.852 175.467 174.600 0.024 0.000 1.342 28 S CA 0.320 58.531 58.200 0.017 0.000 1.005 28 S CB 0.253 nan 63.200 nan 0.000 0.909 28 S HN 0.794 nan 8.310 nan 0.000 0.555 29 K N 1.001 121.413 120.400 0.020 0.000 1.985 29 K HA -0.059 4.262 4.320 0.002 0.000 0.210 29 K C 2.432 179.018 176.600 -0.023 0.000 1.047 29 K CA 1.400 57.693 56.287 0.009 0.000 0.932 29 K CB -0.803 31.701 32.500 0.007 0.000 0.716 29 K HN 0.798 nan 8.250 nan 0.000 0.439 30 G N 2.032 110.816 108.800 -0.027 0.000 2.703 30 G HA2 -0.314 3.647 3.960 0.002 0.000 0.222 30 G HA3 -0.314 3.647 3.960 0.002 0.000 0.222 30 G C 1.117 175.988 174.900 -0.048 0.000 1.183 30 G CA 1.418 46.493 45.100 -0.042 0.000 0.775 30 G HN 0.351 nan 8.290 nan 0.000 0.615 31 E N 0.040 120.228 120.200 -0.020 0.000 2.489 31 E HA 0.117 4.469 4.350 0.002 0.000 0.193 31 E C 2.248 178.842 176.600 -0.010 0.000 1.057 31 E CA -0.118 56.282 56.400 0.001 0.000 0.866 31 E CB 0.235 29.953 29.700 0.030 0.000 0.916 31 E HN 0.457 nan 8.360 nan 0.000 0.500 32 L N 1.406 122.618 121.223 -0.018 0.000 2.095 32 L HA -0.035 4.306 4.340 0.002 0.000 0.204 32 L C 2.317 179.135 176.870 -0.086 0.000 1.080 32 L CA 1.592 56.426 54.840 -0.010 0.000 0.759 32 L CB -0.154 41.945 42.059 0.066 0.000 0.914 32 L HN -0.126 nan 8.230 nan 0.000 0.439 33 K N -0.950 119.346 120.400 -0.173 0.000 2.044 33 K HA -0.228 4.094 4.320 0.002 0.000 0.210 33 K C 2.053 178.487 176.600 -0.276 0.000 1.049 33 K CA 1.743 57.796 56.287 -0.390 0.000 0.927 33 K CB -0.006 32.193 32.500 -0.502 0.000 0.713 33 K HN 0.373 nan 8.250 nan 0.000 0.443 34 Q N 0.568 120.287 119.800 -0.136 0.000 2.224 34 Q HA -0.124 4.217 4.340 0.002 0.000 0.203 34 Q C 2.103 178.092 176.000 -0.019 0.000 0.970 34 Q CA 0.841 56.615 55.803 -0.048 0.000 0.865 34 Q CB -0.275 28.473 28.738 0.018 0.000 0.922 34 Q HN 0.403 nan 8.270 nan 0.000 0.445 35 L N 0.056 121.221 121.223 -0.097 0.000 1.961 35 L HA -0.177 4.165 4.340 0.002 0.000 0.210 35 L C 2.200 179.010 176.870 -0.100 0.000 1.072 35 L CA 1.084 55.752 54.840 -0.287 0.000 0.749 35 L CB -0.345 41.390 42.059 -0.540 0.000 0.889 35 L HN 0.165 nan 8.230 nan 0.000 0.432 36 L N -0.520 120.690 121.223 -0.021 0.000 1.990 36 L HA -0.290 4.051 4.340 0.002 0.000 0.213 36 L C 2.770 179.709 176.870 0.114 0.000 1.072 36 L CA 2.207 57.095 54.840 0.080 0.000 0.755 36 L CB -1.075 41.072 42.059 0.146 0.000 0.889 36 L HN 0.496 nan 8.230 nan 0.000 0.432 37 T N -0.725 113.892 114.554 0.105 0.000 2.867 37 T HA -0.169 4.182 4.350 0.002 0.000 0.268 37 T C 2.117 176.882 174.700 0.108 0.000 1.057 37 T CA 1.963 64.166 62.100 0.172 0.000 1.136 37 T CB -0.029 68.959 68.868 0.200 0.000 0.874 37 T HN 0.358 nan 8.240 nan 0.000 0.466 38 K N 1.320 121.769 120.400 0.082 0.000 2.001 38 K HA 0.019 4.340 4.320 0.002 0.000 0.208 38 K C 2.215 178.866 176.600 0.084 0.000 1.048 38 K CA 1.700 58.039 56.287 0.086 0.000 0.932 38 K CB -0.770 nan 32.500 nan 0.000 0.715 38 K HN 0.612 nan 8.250 nan 0.000 0.437 39 E N -0.174 120.073 120.200 0.079 0.000 2.216 39 E HA 0.145 4.496 4.350 0.002 0.000 0.192 39 E C 1.616 178.261 176.600 0.075 0.000 0.973 39 E CA 0.361 56.812 56.400 0.084 0.000 0.851 39 E CB 0.306 30.056 29.700 0.083 0.000 0.804 39 E HN 0.486 nan 8.360 nan 0.000 0.477 40 L N 1.252 122.516 121.223 0.068 0.000 2.737 40 L HA 0.233 4.575 4.340 0.002 0.000 0.236 40 L C 1.827 178.724 176.870 0.045 0.000 1.219 40 L CA -0.262 54.607 54.840 0.048 0.000 1.021 40 L CB -0.161 41.919 42.059 0.034 0.000 1.291 40 L HN -0.003 nan 8.230 nan 0.000 0.470 41 A N 0.442 123.294 122.820 0.054 0.000 1.877 41 A HA -0.203 4.118 4.320 0.002 0.000 0.216 41 A C 2.042 179.643 177.584 0.028 0.000 1.186 41 A CA 1.545 53.610 52.037 0.047 0.000 0.620 41 A CB -0.297 18.733 19.000 0.051 0.000 0.822 41 A HN 0.459 nan 8.150 nan 0.000 0.443 42 N N 0.013 118.730 118.700 0.028 0.000 2.021 42 N HA -0.162 4.579 4.740 0.002 0.000 0.198 42 N C 1.782 177.307 175.510 0.026 0.000 1.041 42 N CA 2.232 55.298 53.050 0.028 0.000 0.862 42 N CB -1.119 37.389 38.487 0.034 0.000 1.048 42 N HN 0.498 nan 8.380 nan 0.000 0.427 43 T N 2.038 116.606 114.554 0.022 0.000 2.720 43 T HA -0.040 4.311 4.350 0.002 0.000 0.268 43 T C 2.127 176.802 174.700 -0.042 0.000 1.037 43 T CA 0.846 62.943 62.100 -0.005 0.000 1.144 43 T CB -0.236 68.620 68.868 -0.020 0.000 0.864 43 T HN 0.214 nan 8.240 nan 0.000 0.444 44 I N 0.644 121.191 120.570 -0.038 0.000 2.226 44 I HA -0.193 3.978 4.170 0.002 0.000 0.245 44 I C 2.799 178.875 176.117 -0.067 0.000 1.100 44 I CA 1.046 62.303 61.300 -0.071 0.000 1.374 44 I CB -0.353 37.616 38.000 -0.052 0.000 1.057 44 I HN 0.081 nan 8.210 nan 0.000 0.413 45 K N 0.511 120.891 120.400 -0.034 0.000 2.147 45 K HA -0.133 4.188 4.320 0.002 0.000 0.205 45 K C 1.777 178.354 176.600 -0.038 0.000 1.049 45 K CA 1.347 57.617 56.287 -0.029 0.000 0.936 45 K CB -0.591 31.904 32.500 -0.007 0.000 0.722 45 K HN 0.406 nan 8.250 nan 0.000 0.446 46 N N 0.544 119.224 118.700 -0.033 0.000 2.244 46 N HA 0.041 4.783 4.740 0.002 0.000 0.183 46 N C 0.545 175.993 175.510 -0.103 0.000 1.016 46 N CA 0.617 53.647 53.050 -0.033 0.000 0.866 46 N CB -0.350 38.149 38.487 0.019 0.000 0.980 46 N HN 0.399 nan 8.380 nan 0.000 0.430 47 I N 1.894 122.382 120.570 -0.136 0.000 2.845 47 I HA -0.121 4.050 4.170 0.002 0.000 0.290 47 I C 1.742 177.762 176.117 -0.162 0.000 1.202 47 I CA 0.049 61.236 61.300 -0.188 0.000 1.406 47 I CB 0.227 38.120 38.000 -0.177 0.000 1.383 47 I HN 0.142 nan 8.210 nan 0.000 0.549 48 K N 4.658 124.940 120.400 -0.197 0.000 2.296 48 K HA -0.096 4.226 4.320 0.002 0.000 0.200 48 K C 0.662 177.201 176.600 -0.101 0.000 1.048 48 K CA 1.135 57.343 56.287 -0.133 0.000 0.966 48 K CB -0.215 nan 32.500 nan 0.000 0.754 48 K HN 0.720 nan 8.250 nan 0.000 0.466 49 D N -0.032 120.300 120.400 -0.114 0.000 2.472 49 D HA 0.218 4.859 4.640 0.002 0.000 0.234 49 D C 0.505 176.744 176.300 -0.101 0.000 1.088 49 D CA -0.403 53.545 54.000 -0.085 0.000 0.882 49 D CB 1.035 41.795 40.800 -0.066 0.000 1.037 49 D HN 0.138 nan 8.370 nan 0.000 0.520 50 K N 2.067 122.409 120.400 -0.096 0.000 2.296 50 K HA -0.000 4.321 4.320 0.002 0.000 0.200 50 K C 1.758 178.286 176.600 -0.119 0.000 1.048 50 K CA 0.563 56.778 56.287 -0.119 0.000 0.966 50 K CB 0.132 32.569 32.500 -0.104 0.000 0.754 50 K HN 0.420 nan 8.250 nan 0.000 0.466 51 A N 1.529 124.297 122.820 -0.086 0.000 2.093 51 A HA -0.158 4.163 4.320 0.002 0.000 0.222 51 A C 2.362 179.896 177.584 -0.083 0.000 1.162 51 A CA 1.446 53.440 52.037 -0.071 0.000 0.655 51 A CB -0.645 18.325 19.000 -0.050 0.000 0.805 51 A HN 0.062 nan 8.150 nan 0.000 0.461 52 V N 0.169 120.021 119.914 -0.103 0.000 2.229 52 V HA -0.257 3.864 4.120 0.002 0.000 0.243 52 V C 2.366 178.372 176.094 -0.147 0.000 1.042 52 V CA 2.219 64.454 62.300 -0.109 0.000 1.000 52 V CB -0.732 31.023 31.823 -0.112 0.000 0.637 52 V HN 0.664 nan 8.190 nan 0.000 0.446 53 I N -0.083 120.344 120.570 -0.238 0.000 2.394 53 I HA -0.133 4.038 4.170 0.002 0.000 0.251 53 I C 1.914 177.774 176.117 -0.428 0.000 1.136 53 I CA 1.337 62.382 61.300 -0.425 0.000 1.425 53 I CB -1.038 36.538 38.000 -0.707 0.000 1.079 53 I HN 0.193 nan 8.210 nan 0.000 0.425 54 D N 1.435 121.671 120.400 -0.274 0.000 2.127 54 D HA -0.240 4.401 4.640 0.002 0.000 0.190 54 D C 2.365 178.642 176.300 -0.038 0.000 1.000 54 D CA 2.373 56.293 54.000 -0.134 0.000 0.839 54 D CB -0.331 40.418 40.800 -0.084 0.000 0.955 54 D HN 0.557 nan 8.370 nan 0.000 0.446 55 E N 0.769 120.944 120.200 -0.041 0.000 1.995 55 E HA -0.227 4.124 4.350 0.002 0.000 0.207 55 E C 2.191 178.824 176.600 0.054 0.000 1.016 55 E CA 1.623 58.025 56.400 0.003 0.000 0.865 55 E CB -1.275 28.417 29.700 -0.013 0.000 0.797 55 E HN 0.379 nan 8.360 nan 0.000 0.491 56 I N -0.499 120.098 120.570 0.046 0.000 2.267 56 I HA -0.361 3.810 4.170 0.002 0.000 0.239 56 I C 2.600 178.881 176.117 0.273 0.000 0.984 56 I CA 2.486 63.867 61.300 0.135 0.000 1.272 56 I CB -0.415 37.675 38.000 0.151 0.000 0.976 56 I HN 0.375 nan 8.210 nan 0.000 0.407 57 F N 0.623 120.565 119.950 -0.013 0.000 2.084 57 F HA -0.222 4.306 4.527 0.002 0.000 0.296 57 F C 3.068 178.867 175.800 -0.003 0.000 1.111 57 F CA 1.678 59.674 58.000 -0.006 0.000 1.224 57 F CB -1.569 37.427 39.000 -0.007 0.000 0.991 57 F HN 0.203 nan 8.300 nan 0.000 0.471 58 Q N 0.433 120.355 119.800 0.204 0.000 2.576 58 Q HA 0.070 4.411 4.340 0.002 0.000 0.218 58 Q C 2.145 178.189 176.000 0.073 0.000 0.983 58 Q CA 1.406 57.271 55.803 0.103 0.000 0.920 58 Q CB -1.637 nan 28.738 nan 0.000 0.973 58 Q HN 0.517 nan 8.270 nan 0.000 0.528 59 G N -1.091 107.760 108.800 0.085 0.000 2.798 59 G HA2 0.163 4.124 3.960 0.002 0.000 0.200 59 G HA3 0.163 4.124 3.960 0.002 0.000 0.200 59 G C 1.530 176.455 174.900 0.043 0.000 1.092 59 G CA 0.474 45.608 45.100 0.056 0.000 0.800 59 G HN 0.422 nan 8.290 nan 0.000 0.566 60 L N 0.834 122.084 121.223 0.046 0.000 2.056 60 L HA -0.015 4.326 4.340 0.002 0.000 0.207 60 L C 2.310 179.167 176.870 -0.022 0.000 1.078 60 L CA 1.080 55.918 54.840 -0.004 0.000 0.749 60 L CB -0.223 41.796 42.059 -0.067 0.000 0.901 60 L HN 0.095 nan 8.230 nan 0.000 0.433 61 D N 0.216 120.606 120.400 -0.016 0.000 2.178 61 D HA -0.150 4.491 4.640 0.002 0.000 0.201 61 D C 2.178 178.479 176.300 0.001 0.000 0.980 61 D CA 1.414 55.406 54.000 -0.014 0.000 0.842 61 D CB 0.116 40.918 40.800 0.003 0.000 0.948 61 D HN 0.315 nan 8.370 nan 0.000 0.472 62 A N 0.280 123.108 122.820 0.013 0.000 1.972 62 A HA -0.124 4.197 4.320 0.002 0.000 0.219 62 A C 0.952 178.542 177.584 0.010 0.000 1.169 62 A CA 1.049 53.094 52.037 0.014 0.000 0.635 62 A CB -0.196 18.816 19.000 0.020 0.000 0.810 62 A HN 0.172 nan 8.150 nan 0.000 0.446 63 N N -0.844 117.861 118.700 0.008 0.000 2.752 63 N HA 0.246 4.987 4.740 0.002 0.000 0.260 63 N C 0.157 175.670 175.510 0.004 0.000 1.562 63 N CA -0.179 52.876 53.050 0.008 0.000 0.788 63 N CB 0.849 39.343 38.487 0.012 0.000 1.192 63 N HN 0.328 nan 8.380 nan 0.000 0.503 64 Q N -0.408 119.391 119.800 -0.002 0.000 2.364 64 Q HA -0.109 4.232 4.340 0.002 0.000 0.209 64 Q C 0.306 176.305 176.000 -0.002 0.000 0.977 64 Q CA 0.927 56.725 55.803 -0.008 0.000 0.885 64 Q CB 0.234 28.964 28.738 -0.013 0.000 0.941 64 Q HN 0.468 nan 8.270 nan 0.000 0.464 65 D N 0.307 120.709 120.400 0.003 0.000 2.379 65 D HA 0.019 4.660 4.640 0.002 0.000 0.208 65 D C -0.353 175.954 176.300 0.012 0.000 1.065 65 D CA 0.190 54.193 54.000 0.005 0.000 0.848 65 D CB 0.369 41.171 40.800 0.004 0.000 0.949 65 D HN 0.269 nan 8.370 nan 0.000 0.509 66 E N 1.841 122.052 120.200 0.017 0.000 2.351 66 E HA 0.034 4.385 4.350 0.002 0.000 0.266 66 E C 0.396 177.017 176.600 0.036 0.000 1.031 66 E CA -0.126 56.289 56.400 0.025 0.000 0.911 66 E CB 0.780 30.496 29.700 0.027 0.000 0.986 66 E HN 0.066 nan 8.360 nan 0.000 0.446 67 Q N 1.491 121.314 119.800 0.039 0.000 2.428 67 Q HA 0.141 4.482 4.340 0.002 0.000 0.276 67 Q C 0.079 176.130 176.000 0.084 0.000 1.059 67 Q CA 0.121 55.957 55.803 0.054 0.000 0.923 67 Q CB 1.266 30.034 28.738 0.050 0.000 1.283 67 Q HN 0.500 nan 8.270 nan 0.000 0.447 68 V N -1.548 118.443 119.914 0.129 0.000 3.114 68 V HA 0.607 4.729 4.120 0.002 0.000 0.308 68 V C -0.858 175.405 176.094 0.282 0.000 1.168 68 V CA -1.179 61.222 62.300 0.169 0.000 1.015 68 V CB 2.398 34.311 31.823 0.150 0.000 1.050 68 V HN 0.792 nan 8.190 nan 0.000 0.433 69 D N 1.215 121.765 120.400 0.250 0.000 2.385 69 D HA 0.292 4.933 4.640 0.002 0.000 0.254 69 D C 0.788 177.230 176.300 0.237 0.000 1.053 69 D CA -0.889 53.308 54.000 0.329 0.000 0.992 69 D CB 1.425 42.365 40.800 0.233 0.000 1.145 69 D HN 0.527 nan 8.370 nan 0.000 0.523 70 F N 0.062 120.049 119.950 0.062 0.000 2.120 70 F HA -0.249 4.279 4.527 0.002 0.000 0.300 70 F C 2.445 178.185 175.800 -0.101 0.000 1.095 70 F CA 1.919 59.721 58.000 -0.330 0.000 1.249 70 F CB 0.058 39.030 39.000 -0.048 0.000 0.995 70 F HN 0.387 nan 8.300 nan 0.000 0.480 71 Q N 0.035 119.963 119.800 0.213 0.000 2.061 71 Q HA -0.309 4.032 4.340 0.002 0.000 0.204 71 Q C 2.290 178.257 176.000 -0.055 0.000 0.984 71 Q CA 2.152 58.010 55.803 0.092 0.000 0.846 71 Q CB -0.302 28.511 28.738 0.124 0.000 0.902 71 Q HN 0.605 nan 8.270 nan 0.000 0.421 72 E N -0.437 119.754 120.200 -0.014 0.000 2.049 72 E HA -0.235 4.116 4.350 0.002 0.000 0.198 72 E C 1.682 178.221 176.600 -0.102 0.000 1.007 72 E CA 1.436 57.817 56.400 -0.031 0.000 0.809 72 E CB -0.285 29.433 29.700 0.030 0.000 0.749 72 E HN 0.345 nan 8.360 nan 0.000 0.450 73 F N 1.333 121.061 119.950 -0.370 0.000 2.025 73 F HA -0.281 4.247 4.527 0.002 0.000 0.297 73 F C 2.080 177.561 175.800 -0.532 0.000 1.132 73 F CA 1.612 59.295 58.000 -0.528 0.000 1.191 73 F CB -0.618 37.718 39.000 -1.108 0.000 0.963 73 F HN 0.079 nan 8.300 nan 0.000 0.481 74 I N 0.114 120.099 120.570 -0.974 0.000 2.208 74 I HA -0.310 3.861 4.170 0.002 0.000 0.245 74 I C 2.523 178.283 176.117 -0.594 0.000 1.097 74 I CA 1.794 62.454 61.300 -1.067 0.000 1.363 74 I CB -1.278 36.228 38.000 -0.824 0.000 1.051 74 I HN 0.244 nan 8.210 nan 0.000 0.413 75 S N 0.833 116.314 115.700 -0.366 0.000 2.374 75 S HA -0.164 4.307 4.470 0.002 0.000 0.227 75 S C 2.007 176.479 174.600 -0.213 0.000 1.037 75 S CA 1.195 59.265 58.200 -0.217 0.000 1.024 75 S CB -0.228 62.894 63.200 -0.129 0.000 0.861 75 S HN 0.392 nan 8.310 nan 0.000 0.456 76 L N 0.724 121.804 121.223 -0.238 0.000 2.109 76 L HA -0.031 4.310 4.340 0.002 0.000 0.207 76 L C 2.305 179.030 176.870 -0.241 0.000 1.086 76 L CA 0.694 55.429 54.840 -0.176 0.000 0.760 76 L CB -0.695 41.306 42.059 -0.098 0.000 0.910 76 L HN 0.194 nan 8.230 nan 0.000 0.437 77 V N 0.538 120.192 119.914 -0.433 0.000 2.392 77 V HA -0.325 3.797 4.120 0.002 0.000 0.249 77 V C 2.722 178.654 176.094 -0.271 0.000 1.059 77 V CA 1.963 64.012 62.300 -0.418 0.000 1.051 77 V CB -0.759 30.650 31.823 -0.689 0.000 0.658 77 V HN 0.502 nan 8.190 nan 0.000 0.455 78 A N -0.784 121.890 122.820 -0.243 0.000 2.014 78 A HA -0.045 4.276 4.320 0.002 0.000 0.218 78 A C 2.128 179.625 177.584 -0.146 0.000 1.163 78 A CA 1.298 53.244 52.037 -0.152 0.000 0.652 78 A CB -0.379 18.564 19.000 -0.095 0.000 0.808 78 A HN 0.524 nan 8.150 nan 0.000 0.449 79 I N -0.529 119.955 120.570 -0.143 0.000 2.333 79 I HA -0.176 3.995 4.170 0.002 0.000 0.246 79 I C 2.962 178.987 176.117 -0.154 0.000 1.106 79 I CA 0.775 62.002 61.300 -0.121 0.000 1.411 79 I CB -0.332 37.613 38.000 -0.091 0.000 1.082 79 I HN 0.330 nan 8.210 nan 0.000 0.420 80 A N 1.192 123.917 122.820 -0.158 0.000 1.869 80 A HA -0.269 4.053 4.320 0.002 0.000 0.218 80 A C 2.373 179.815 177.584 -0.238 0.000 1.203 80 A CA 1.784 53.717 52.037 -0.173 0.000 0.638 80 A CB -1.160 17.756 19.000 -0.140 0.000 0.831 80 A HN 0.405 nan 8.150 nan 0.000 0.450 81 L N -0.794 120.265 121.223 -0.272 0.000 1.997 81 L HA -0.331 4.011 4.340 0.002 0.000 0.216 81 L C 3.236 179.619 176.870 -0.812 0.000 1.074 81 L CA 2.893 57.478 54.840 -0.425 0.000 0.763 81 L CB -0.759 41.109 42.059 -0.318 0.000 0.890 81 L HN 0.632 nan 8.230 nan 0.000 0.434 82 K N -0.369 119.615 120.400 -0.693 0.000 1.991 82 K HA -0.169 4.152 4.320 0.002 0.000 0.212 82 K C 2.041 178.442 176.600 -0.332 0.000 1.049 82 K CA 1.713 57.617 56.287 -0.638 0.000 0.932 82 K CB -1.535 30.872 32.500 -0.155 0.000 0.717 82 K HN 0.556 nan 8.250 nan 0.000 0.441 83 A N 0.542 123.224 122.820 -0.230 0.000 2.139 83 A HA 0.257 4.578 4.320 0.002 0.000 0.221 83 A C 2.439 179.841 177.584 -0.304 0.000 1.159 83 A CA 1.951 53.882 52.037 -0.177 0.000 0.662 83 A CB -0.576 18.323 19.000 -0.169 0.000 0.796 83 A HN 1.092 nan 8.150 nan 0.000 0.463 84 A N -2.159 120.460 122.820 -0.335 0.000 2.308 84 A HA 0.337 4.659 4.320 0.002 0.000 0.217 84 A C 0.636 177.995 177.584 -0.375 0.000 1.216 84 A CA 0.490 52.318 52.037 -0.349 0.000 0.864 84 A CB -0.716 18.144 19.000 -0.234 0.000 0.902 84 A HN 0.746 nan 8.150 nan 0.000 0.499 85 H N -3.214 115.622 119.070 -0.390 0.000 2.861 85 H HA -0.294 4.263 4.556 0.002 0.000 0.289 85 H C -0.428 174.663 175.328 -0.396 0.000 1.176 85 H CA 0.499 56.334 56.048 -0.356 0.000 1.146 85 H CB -2.181 27.368 29.762 -0.357 0.000 1.330 85 H HN 0.715 nan 8.280 nan 0.000 0.379 86 Y N -2.995 117.185 120.300 -0.200 0.000 4.272 86 Y HA -0.265 4.286 4.550 0.001 0.000 0.232 86 Y C 0.308 176.175 175.900 -0.054 0.000 1.149 86 Y CA 1.030 59.058 58.100 -0.121 0.000 1.961 86 Y CB -2.566 35.841 38.460 -0.087 0.000 1.611 86 Y HN 0.601 nan 8.280 nan 0.000 0.682 87 H N -0.277 118.816 119.070 0.037 0.000 2.640 87 H HA 0.424 4.982 4.556 0.005 0.000 0.297 87 H C 0.903 176.241 175.328 0.015 0.000 1.073 87 H CA 0.002 56.051 56.048 0.002 0.000 1.305 87 H CB 0.918 30.677 29.762 -0.005 0.000 1.404 87 H HN 0.274 nan 8.280 nan 0.000 0.459 88 T N -0.176 114.492 114.554 0.190 0.000 3.264 88 T HA 0.122 4.473 4.350 0.002 0.000 0.257 88 T C -0.042 174.843 174.700 0.308 0.000 0.976 88 T CA -0.479 61.739 62.100 0.197 0.000 0.908 88 T CB -0.400 68.575 68.868 0.178 0.000 1.082 88 T HN 0.463 nan 8.240 nan 0.000 0.567 89 H N 0.666 119.761 119.070 0.042 0.000 2.667 89 H HA 0.634 5.190 4.556 0.001 0.000 0.353 89 H C 0.563 175.896 175.328 0.008 0.000 1.072 89 H CA -0.577 55.483 56.048 0.019 0.000 1.214 89 H CB 1.459 31.222 29.762 0.002 0.000 1.600 89 H HN 0.428 nan 8.280 nan 0.000 0.527 90 K N 0.000 120.405 120.400 0.009 0.000 2.780 90 K HA 0.000 4.321 4.320 0.002 0.000 0.191 90 K CA 0.000 56.288 56.287 0.002 0.000 0.838 90 K CB 0.000 nan 32.500 nan 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543