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 3cr2_1_A DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAVVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDSDGDGECD FQEFMAFVAM ITTACHEFFE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.308 176.300 0.013 0.000 1.140 0 M CA 0.000 55.308 55.300 0.014 0.000 0.988 0 M CB 0.000 32.611 32.600 0.018 0.000 1.302 1 S N 0.670 116.378 115.700 0.012 0.000 2.614 1 S HA 0.305 4.804 4.470 0.048 0.000 0.265 1 S C 0.705 175.313 174.600 0.012 0.000 1.303 1 S CA -0.101 58.105 58.200 0.010 0.000 1.000 1 S CB 1.212 64.416 63.200 0.008 0.000 0.935 1 S HN 0.771 nan 8.310 nan 0.000 0.551 2 E N 0.234 120.439 120.200 0.009 0.000 2.147 2 E HA -0.168 4.211 4.350 0.048 0.000 0.199 2 E C 1.714 178.322 176.600 0.013 0.000 1.005 2 E CA 1.113 57.519 56.400 0.010 0.000 0.810 2 E CB -0.361 29.341 29.700 0.004 0.000 0.736 2 E HN 0.694 nan 8.360 nan 0.000 0.460 3 L N 0.679 121.908 121.223 0.010 0.000 2.056 3 L HA -0.182 4.187 4.340 0.048 0.000 0.207 3 L C 2.167 179.050 176.870 0.021 0.000 1.078 3 L CA 1.298 56.145 54.840 0.011 0.000 0.749 3 L CB -0.085 41.977 42.059 0.006 0.000 0.901 3 L HN 0.107 nan 8.230 nan 0.000 0.433 4 E N -0.209 120.004 120.200 0.022 0.000 2.072 4 E HA -0.248 4.131 4.350 0.048 0.000 0.191 4 E C 2.125 178.748 176.600 0.038 0.000 0.985 4 E CA 1.128 57.546 56.400 0.030 0.000 0.801 4 E CB 0.061 29.776 29.700 0.025 0.000 0.750 4 E HN 0.387 nan 8.360 nan 0.000 0.452 5 K N 0.439 120.859 120.400 0.034 0.000 2.103 5 K HA -0.168 4.181 4.320 0.048 0.000 0.207 5 K C 2.133 178.764 176.600 0.051 0.000 1.048 5 K CA 1.181 57.492 56.287 0.040 0.000 0.930 5 K CB -0.128 32.390 32.500 0.031 0.000 0.716 5 K HN 0.071 nan 8.250 nan 0.000 0.444 6 A N 0.765 123.613 122.820 0.046 0.000 1.873 6 A HA -0.105 4.244 4.320 0.048 0.000 0.215 6 A C 2.333 179.962 177.584 0.074 0.000 1.186 6 A CA 1.255 53.324 52.037 0.054 0.000 0.616 6 A CB -0.615 18.406 19.000 0.035 0.000 0.823 6 A HN 0.067 nan 8.150 nan 0.000 0.442 7 V N 0.219 120.175 119.914 0.069 0.000 2.287 7 V HA -0.266 3.883 4.120 0.048 0.000 0.248 7 V C 2.741 178.909 176.094 0.123 0.000 1.053 7 V CA 2.203 64.558 62.300 0.092 0.000 1.027 7 V CB -0.829 31.038 31.823 0.074 0.000 0.646 7 V HN 0.621 nan 8.190 nan 0.000 0.447 8 V N -0.559 119.417 119.914 0.103 0.000 2.719 8 V HA -0.002 4.147 4.120 0.048 0.000 0.252 8 V C 2.362 178.541 176.094 0.143 0.000 1.065 8 V CA 1.791 64.162 62.300 0.118 0.000 1.086 8 V CB -0.606 31.270 31.823 0.089 0.000 0.700 8 V HN 0.381 nan 8.190 nan 0.000 0.467 9 A N 0.677 123.574 122.820 0.129 0.000 1.930 9 A HA 0.008 4.357 4.320 0.048 0.000 0.217 9 A C 2.199 179.903 177.584 0.201 0.000 1.175 9 A CA 1.999 54.121 52.037 0.142 0.000 0.627 9 A CB -0.615 18.452 19.000 0.111 0.000 0.815 9 A HN 0.612 nan 8.150 nan 0.000 0.443 10 L N -0.598 120.757 121.223 0.220 0.000 2.046 10 L HA -0.184 4.185 4.340 0.048 0.000 0.208 10 L C 2.485 179.605 176.870 0.417 0.000 1.077 10 L CA 1.318 56.353 54.840 0.324 0.000 0.747 10 L CB -0.629 41.581 42.059 0.252 0.000 0.896 10 L HN 0.368 nan 8.230 nan 0.000 0.432 11 I N 0.138 120.923 120.570 0.358 0.000 2.163 11 I HA -0.333 3.866 4.170 0.048 0.000 0.243 11 I C 2.235 178.526 176.117 0.291 0.000 1.085 11 I CA 1.805 63.306 61.300 0.336 0.000 1.347 11 I CB -0.369 37.769 38.000 0.231 0.000 1.044 11 I HN 0.305 nan 8.210 nan 0.000 0.408 12 D N 0.382 120.941 120.400 0.266 0.000 2.097 12 D HA -0.187 4.482 4.640 0.048 0.000 0.195 12 D C 2.221 178.650 176.300 0.215 0.000 0.989 12 D CA 1.147 55.290 54.000 0.238 0.000 0.827 12 D CB 0.050 40.952 40.800 0.169 0.000 0.966 12 D HN 0.066 nan 8.370 nan 0.000 0.456 13 V N -0.318 119.730 119.914 0.224 0.000 2.343 13 V HA -0.164 3.985 4.120 0.048 0.000 0.247 13 V C 2.003 178.194 176.094 0.162 0.000 1.051 13 V CA 1.816 64.256 62.300 0.233 0.000 1.036 13 V CB -0.671 31.313 31.823 0.268 0.000 0.654 13 V HN 0.341 nan 8.190 nan 0.000 0.451 14 F N 1.006 120.890 119.950 -0.110 0.000 2.091 14 F HA -0.280 4.271 4.527 0.040 0.000 0.299 14 F C 2.196 177.923 175.800 -0.122 0.000 1.103 14 F CA 2.648 60.430 58.000 -0.364 0.000 1.228 14 F CB -0.448 38.303 39.000 -0.415 0.000 0.984 14 F HN 0.403 nan 8.300 nan 0.000 0.477 15 H N -1.167 117.934 119.070 0.052 0.000 2.436 15 H HA -0.068 4.518 4.556 0.051 0.000 0.294 15 H C 2.217 177.456 175.328 -0.149 0.000 1.048 15 H CA 0.965 56.973 56.048 -0.066 0.000 1.353 15 H CB -0.078 29.709 29.762 0.041 0.000 1.414 15 H HN 0.376 nan 8.280 nan 0.000 0.536 16 Q N -0.151 119.659 119.800 0.016 0.000 2.077 16 Q HA -0.223 4.146 4.340 0.048 0.000 0.206 16 Q C 1.248 177.041 176.000 -0.346 0.000 0.989 16 Q CA 1.935 57.640 55.803 -0.162 0.000 0.853 16 Q CB -0.028 28.614 28.738 -0.161 0.000 0.907 16 Q HN 0.596 nan 8.270 nan 0.000 0.418 17 Y N -0.776 119.412 120.300 -0.187 0.000 2.343 17 Y HA -0.068 4.507 4.550 0.042 0.000 0.294 17 Y C 2.770 178.503 175.900 -0.278 0.000 1.122 17 Y CA 0.916 58.889 58.100 -0.212 0.000 1.173 17 Y CB -0.195 38.143 38.460 -0.203 0.000 1.077 17 Y HN 0.145 nan 8.280 nan 0.000 0.542 18 S N -0.593 114.908 115.700 -0.332 0.000 2.419 18 S HA -0.099 4.400 4.470 0.048 0.000 0.233 18 S C 2.047 176.530 174.600 -0.194 0.000 1.016 18 S CA 1.176 59.148 58.200 -0.380 0.000 0.974 18 S CB -0.898 61.816 63.200 -0.810 0.000 0.786 18 S HN 0.393 nan 8.310 nan 0.000 0.492 19 G N 0.531 109.230 108.800 -0.169 0.000 3.088 19 G HA2 0.169 4.158 3.960 0.048 0.000 0.212 19 G HA3 0.169 4.158 3.960 0.048 0.000 0.212 19 G C 1.425 176.259 174.900 -0.111 0.000 1.173 19 G CA -0.389 44.633 45.100 -0.130 0.000 0.779 19 G HN 0.472 nan 8.290 nan 0.000 0.540 20 R N 0.141 120.575 120.500 -0.111 0.000 2.057 20 R HA 0.084 4.453 4.340 0.048 0.000 0.229 20 R C 0.284 176.547 176.300 -0.061 0.000 1.136 20 R CA 1.067 57.112 56.100 -0.092 0.000 0.952 20 R CB 0.036 30.284 30.300 -0.086 0.000 0.848 20 R HN 0.447 nan 8.270 nan 0.000 0.430 21 E N -1.620 118.551 120.200 -0.049 0.000 2.413 21 E HA 0.415 4.794 4.350 0.048 0.000 0.277 21 E C -0.206 176.380 176.600 -0.023 0.000 0.958 21 E CA -0.481 55.900 56.400 -0.031 0.000 0.779 21 E CB 1.815 31.502 29.700 -0.021 0.000 1.278 21 E HN 0.186 nan 8.360 nan 0.000 0.456 22 G N 2.146 110.938 108.800 -0.013 0.000 2.614 22 G HA2 -0.334 3.655 3.960 0.048 0.000 0.303 22 G HA3 -0.334 3.655 3.960 0.048 0.000 0.303 22 G C -0.154 174.749 174.900 0.005 0.000 1.270 22 G CA 0.452 45.552 45.100 -0.001 0.000 0.988 22 G HN 0.752 nan 8.290 nan 0.000 0.551 23 D N 0.931 121.345 120.400 0.023 0.000 2.426 23 D HA 0.236 4.906 4.640 0.048 0.000 0.261 23 D C 1.796 178.118 176.300 0.038 0.000 1.245 23 D CA 0.618 54.648 54.000 0.050 0.000 0.917 23 D CB 0.752 41.600 40.800 0.080 0.000 1.123 23 D HN 0.303 nan 8.370 nan 0.000 0.508 24 K N 2.377 122.786 120.400 0.016 0.000 2.360 24 K HA -0.150 4.199 4.320 0.048 0.000 0.201 24 K C 1.196 177.757 176.600 -0.064 0.000 1.046 24 K CA 1.001 57.256 56.287 -0.053 0.000 0.940 24 K CB -0.465 31.977 32.500 -0.096 0.000 0.748 24 K HN 0.610 nan 8.250 nan 0.000 0.465 25 H N -0.785 118.351 119.070 0.111 0.000 2.528 25 H HA 0.301 4.884 4.556 0.045 0.000 0.282 25 H C -0.406 175.104 175.328 0.304 0.000 1.097 25 H CA -0.148 56.050 56.048 0.249 0.000 1.121 25 H CB 0.423 30.336 29.762 0.252 0.000 1.590 25 H HN 0.058 nan 8.280 nan 0.000 0.553 26 K N 0.839 121.380 120.400 0.234 0.000 2.502 26 K HA 0.347 4.696 4.320 0.048 0.000 0.257 26 K C -1.294 175.309 176.600 0.004 0.000 0.938 26 K CA -0.808 55.610 56.287 0.218 0.000 0.819 26 K CB 2.960 35.570 32.500 0.183 0.000 1.333 26 K HN -0.013 nan 8.250 nan 0.000 0.434 27 L N 3.668 124.886 121.223 -0.008 0.000 2.283 27 L HA 0.267 4.636 4.340 0.048 0.000 0.287 27 L C 0.247 177.114 176.870 -0.006 0.000 1.073 27 L CA -0.493 54.302 54.840 -0.074 0.000 0.822 27 L CB 0.265 42.277 42.059 -0.078 0.000 1.186 27 L HN 0.546 nan 8.230 nan 0.000 0.436 28 K N 2.515 122.908 120.400 -0.013 0.000 2.102 28 K HA 0.306 4.655 4.320 0.048 0.000 0.244 28 K C 0.550 177.143 176.600 -0.011 0.000 1.021 28 K CA -0.776 55.509 56.287 -0.002 0.000 0.913 28 K CB 1.108 33.608 32.500 -0.000 0.000 1.062 28 K HN 0.243 nan 8.250 nan 0.000 0.485 29 K N 0.406 120.800 120.400 -0.010 0.000 2.059 29 K HA -0.243 4.106 4.320 0.048 0.000 0.212 29 K C 2.280 178.870 176.600 -0.015 0.000 1.050 29 K CA 2.483 58.760 56.287 -0.017 0.000 0.927 29 K CB -0.385 32.107 32.500 -0.013 0.000 0.714 29 K HN 0.797 nan 8.250 nan 0.000 0.447 30 S N 0.765 116.462 115.700 -0.005 0.000 2.402 30 S HA -0.159 4.340 4.470 0.048 0.000 0.229 30 S C 1.803 176.415 174.600 0.020 0.000 1.021 30 S CA 1.147 59.350 58.200 0.005 0.000 0.974 30 S CB -0.196 63.009 63.200 0.008 0.000 0.800 30 S HN 0.310 nan 8.310 nan 0.000 0.484 31 E N 1.183 121.395 120.200 0.019 0.000 2.047 31 E HA 0.022 4.401 4.350 0.048 0.000 0.191 31 E C 2.122 178.719 176.600 -0.005 0.000 0.987 31 E CA 0.963 57.398 56.400 0.058 0.000 0.799 31 E CB -0.333 29.381 29.700 0.022 0.000 0.752 31 E HN 0.394 nan 8.360 nan 0.000 0.449 32 L N 1.562 122.758 121.223 -0.045 0.000 1.990 32 L HA -0.296 4.073 4.340 0.048 0.000 0.213 32 L C 2.609 179.426 176.870 -0.087 0.000 1.072 32 L CA 1.736 56.530 54.840 -0.077 0.000 0.755 32 L CB -0.301 41.714 42.059 -0.074 0.000 0.889 32 L HN 0.121 nan 8.230 nan 0.000 0.432 33 K N -0.459 119.908 120.400 -0.055 0.000 2.032 33 K HA -0.236 4.113 4.320 0.048 0.000 0.209 33 K C 1.845 178.413 176.600 -0.052 0.000 1.048 33 K CA 1.740 58.003 56.287 -0.041 0.000 0.927 33 K CB 0.003 32.492 32.500 -0.018 0.000 0.712 33 K HN 0.313 nan 8.250 nan 0.000 0.441 34 E N 1.006 121.181 120.200 -0.042 0.000 2.106 34 E HA -0.173 4.206 4.350 0.048 0.000 0.192 34 E C 2.048 178.485 176.600 -0.271 0.000 0.984 34 E CA 0.701 57.096 56.400 -0.009 0.000 0.806 34 E CB -0.309 29.510 29.700 0.199 0.000 0.750 34 E HN 0.399 nan 8.360 nan 0.000 0.458 35 L N 0.579 121.417 121.223 -0.641 0.000 2.017 35 L HA -0.147 4.222 4.340 0.048 0.000 0.208 35 L C 2.327 178.993 176.870 -0.342 0.000 1.073 35 L CA 1.174 55.395 54.840 -1.032 0.000 0.745 35 L CB -0.169 41.423 42.059 -0.779 0.000 0.894 35 L HN 0.046 nan 8.230 nan 0.000 0.432 36 I N -0.019 120.473 120.570 -0.130 0.000 2.226 36 I HA -0.327 3.872 4.170 0.048 0.000 0.245 36 I C 2.068 178.169 176.117 -0.026 0.000 1.100 36 I CA 1.901 63.208 61.300 0.011 0.000 1.374 36 I CB -0.445 37.597 38.000 0.069 0.000 1.057 36 I HN 0.412 nan 8.210 nan 0.000 0.413 37 N N 0.503 119.175 118.700 -0.047 0.000 2.216 37 N HA -0.127 4.642 4.740 0.048 0.000 0.183 37 N C 1.389 176.876 175.510 -0.038 0.000 1.017 37 N CA 0.911 53.941 53.050 -0.033 0.000 0.861 37 N CB 0.044 38.521 38.487 -0.017 0.000 0.986 37 N HN 0.340 nan 8.380 nan 0.000 0.428 38 N N 0.339 119.019 118.700 -0.034 0.000 2.402 38 N HA -0.006 4.763 4.740 0.048 0.000 0.174 38 N C 0.790 176.300 175.510 -0.001 0.000 1.027 38 N CA 0.795 53.852 53.050 0.013 0.000 0.891 38 N CB 0.273 38.832 38.487 0.120 0.000 1.016 38 N HN 0.233 nan 8.380 nan 0.000 0.439 39 E N -0.134 120.045 120.200 -0.035 0.000 2.490 39 E HA 0.240 4.619 4.350 0.048 0.000 0.209 39 E C 0.589 177.163 176.600 -0.044 0.000 0.971 39 E CA 0.086 56.479 56.400 -0.013 0.000 0.988 39 E CB 0.918 30.625 29.700 0.011 0.000 1.029 39 E HN 0.237 nan 8.360 nan 0.000 0.496 40 L N 1.699 122.889 121.223 -0.055 0.000 3.218 40 L HA 0.152 4.521 4.340 0.048 0.000 0.279 40 L C 1.556 178.364 176.870 -0.103 0.000 1.287 40 L CA 0.019 54.817 54.840 -0.070 0.000 1.024 40 L CB 0.430 42.510 42.059 0.035 0.000 1.409 40 L HN -0.049 nan 8.230 nan 0.000 0.580 41 S N -2.120 113.469 115.700 -0.184 0.000 2.447 41 S HA -0.165 4.334 4.470 0.048 0.000 0.233 41 S C 1.449 175.833 174.600 -0.360 0.000 1.006 41 S CA 0.995 59.035 58.200 -0.266 0.000 0.957 41 S CB -0.336 62.660 63.200 -0.341 0.000 0.773 41 S HN 0.571 nan 8.310 nan 0.000 0.507 42 H N -0.685 118.280 119.070 -0.176 0.000 2.562 42 H HA 0.347 4.931 4.556 0.047 0.000 0.267 42 H C 0.760 176.143 175.328 0.091 0.000 0.959 42 H CA 0.794 56.768 56.048 -0.123 0.000 1.204 42 H CB 0.030 29.647 29.762 -0.241 0.000 1.430 42 H HN 0.421 nan 8.280 nan 0.000 0.545 43 F N -0.300 119.668 119.950 0.030 0.000 2.653 43 F HA 0.344 4.883 4.527 0.020 0.000 0.288 43 F C 0.300 176.074 175.800 -0.044 0.000 1.121 43 F CA -0.118 57.866 58.000 -0.028 0.000 1.384 43 F CB 0.378 39.355 39.000 -0.039 0.000 1.115 43 F HN -0.082 nan 8.300 nan 0.000 0.599 44 L N 0.175 121.484 121.223 0.142 0.000 2.401 44 L HA 0.357 4.726 4.340 0.048 0.000 0.266 44 L C -0.122 176.772 176.870 0.040 0.000 0.991 44 L CA -0.935 53.957 54.840 0.087 0.000 0.818 44 L CB 2.504 44.631 42.059 0.113 0.000 1.321 44 L HN -0.152 nan 8.230 nan 0.000 0.413 45 E N 1.648 121.868 120.200 0.033 0.000 2.413 45 E HA -0.009 4.370 4.350 0.048 0.000 0.263 45 E C -0.279 176.327 176.600 0.009 0.000 1.015 45 E CA 0.031 56.440 56.400 0.014 0.000 0.916 45 E CB 0.866 30.577 29.700 0.017 0.000 0.947 45 E HN 0.428 nan 8.360 nan 0.000 0.440 46 E N 2.287 122.483 120.200 -0.007 0.000 2.502 46 E HA -0.072 4.307 4.350 0.048 0.000 0.261 46 E C -0.578 176.023 176.600 0.001 0.000 0.974 46 E CA 0.040 56.434 56.400 -0.009 0.000 0.936 46 E CB 0.474 30.164 29.700 -0.016 0.000 0.926 46 E HN 0.343 nan 8.360 nan 0.000 0.459 47 I N 5.430 126.002 120.570 0.002 0.000 2.301 47 I HA 0.057 4.256 4.170 0.048 0.000 0.292 47 I C 0.747 176.864 176.117 -0.000 0.000 1.046 47 I CA 0.180 61.481 61.300 0.003 0.000 1.282 47 I CB 0.703 38.704 38.000 0.002 0.000 1.409 47 I HN 0.546 nan 8.210 nan 0.000 0.484 48 K N 2.747 123.148 120.400 0.001 0.000 2.402 48 K HA 0.131 4.480 4.320 0.048 0.000 0.203 48 K C -0.131 176.469 176.600 0.000 0.000 1.077 48 K CA 0.035 56.322 56.287 0.000 0.000 1.051 48 K CB 0.946 33.447 32.500 0.000 0.000 0.907 48 K HN 0.334 nan 8.250 nan 0.000 0.554 49 E N 0.765 120.966 120.200 0.000 0.000 2.212 49 E HA 0.062 4.441 4.350 0.048 0.000 0.268 49 E C 0.052 176.651 176.600 -0.002 0.000 0.902 49 E CA -0.408 55.992 56.400 0.000 0.000 0.779 49 E CB 1.932 31.632 29.700 0.001 0.000 1.172 49 E HN 0.119 nan 8.360 nan 0.000 0.409 50 Q N 1.456 121.254 119.800 -0.002 0.000 2.135 50 Q HA -0.221 4.148 4.340 0.048 0.000 0.204 50 Q C 1.898 177.895 176.000 -0.005 0.000 0.981 50 Q CA 2.424 58.225 55.803 -0.003 0.000 0.856 50 Q CB -0.116 28.621 28.738 -0.002 0.000 0.902 50 Q HN 0.755 nan 8.270 nan 0.000 0.425 51 E N -1.305 118.893 120.200 -0.003 0.000 2.118 51 E HA -0.168 4.211 4.350 0.048 0.000 0.195 51 E C 1.635 178.233 176.600 -0.004 0.000 0.992 51 E CA 1.441 57.840 56.400 -0.003 0.000 0.804 51 E CB 0.114 29.814 29.700 -0.000 0.000 0.741 51 E HN 0.311 nan 8.360 nan 0.000 0.458 52 V N 0.005 119.917 119.914 -0.003 0.000 2.407 52 V HA -0.192 3.957 4.120 0.048 0.000 0.245 52 V C 2.359 178.446 176.094 -0.012 0.000 1.041 52 V CA 1.117 63.415 62.300 -0.004 0.000 1.040 52 V CB -0.163 31.661 31.823 0.002 0.000 0.671 52 V HN 0.174 nan 8.190 nan 0.000 0.455 53 V N 0.710 120.615 119.914 -0.014 0.000 2.231 53 V HA -0.347 3.802 4.120 0.048 0.000 0.250 53 V C 2.346 178.424 176.094 -0.028 0.000 1.058 53 V CA 2.521 64.807 62.300 -0.023 0.000 1.022 53 V CB -0.848 30.964 31.823 -0.017 0.000 0.640 53 V HN 0.545 nan 8.190 nan 0.000 0.445 54 D N -0.278 120.111 120.400 -0.018 0.000 2.092 54 D HA -0.203 4.466 4.640 0.048 0.000 0.193 54 D C 2.148 178.436 176.300 -0.020 0.000 0.994 54 D CA 1.737 55.727 54.000 -0.017 0.000 0.828 54 D CB -0.343 40.451 40.800 -0.010 0.000 0.963 54 D HN 0.361 nan 8.370 nan 0.000 0.450 55 K N 0.817 121.207 120.400 -0.017 0.000 2.026 55 K HA -0.084 4.265 4.320 0.048 0.000 0.208 55 K C 1.946 178.529 176.600 -0.028 0.000 1.048 55 K CA 0.820 57.098 56.287 -0.016 0.000 0.929 55 K CB -0.526 31.970 32.500 -0.007 0.000 0.713 55 K HN -0.015 nan 8.250 nan 0.000 0.439 56 V N 0.889 120.778 119.914 -0.041 0.000 2.332 56 V HA -0.259 3.890 4.120 0.048 0.000 0.248 56 V C 2.402 178.428 176.094 -0.113 0.000 1.055 56 V CA 2.079 64.332 62.300 -0.079 0.000 1.038 56 V CB -0.533 31.229 31.823 -0.102 0.000 0.651 56 V HN 0.440 nan 8.190 nan 0.000 0.450 57 M N 0.266 119.813 119.600 -0.088 0.000 2.117 57 M HA -0.164 4.345 4.480 0.048 0.000 0.262 57 M C 2.072 178.343 176.300 -0.048 0.000 1.065 57 M CA 1.935 57.190 55.300 -0.075 0.000 1.114 57 M CB -0.683 31.888 32.600 -0.048 0.000 1.361 57 M HN 0.384 nan 8.290 nan 0.000 0.408 58 E N -1.204 118.976 120.200 -0.033 0.000 2.097 58 E HA -0.217 4.162 4.350 0.048 0.000 0.196 58 E C 1.547 178.135 176.600 -0.019 0.000 1.000 58 E CA 1.974 58.363 56.400 -0.019 0.000 0.804 58 E CB -0.081 29.612 29.700 -0.013 0.000 0.740 58 E HN 0.598 nan 8.360 nan 0.000 0.454 59 T N 0.959 115.496 114.554 -0.027 0.000 2.812 59 T HA -0.062 4.317 4.350 0.048 0.000 0.264 59 T C 1.829 176.517 174.700 -0.022 0.000 1.042 59 T CA 0.899 62.988 62.100 -0.018 0.000 1.140 59 T CB -0.025 68.835 68.868 -0.013 0.000 0.870 59 T HN 0.161 nan 8.240 nan 0.000 0.445 60 L N 0.522 121.712 121.223 -0.055 0.000 2.270 60 L HA 0.165 4.534 4.340 0.048 0.000 0.210 60 L C 0.990 177.852 176.870 -0.014 0.000 1.104 60 L CA 0.342 55.151 54.840 -0.052 0.000 0.804 60 L CB -0.322 41.649 42.059 -0.147 0.000 0.937 60 L HN 0.108 nan 8.230 nan 0.000 0.450 61 D N 0.130 120.522 120.400 -0.013 0.000 2.455 61 D HA 0.029 4.698 4.640 0.048 0.000 0.234 61 D C 1.091 177.397 176.300 0.010 0.000 1.224 61 D CA 0.186 54.190 54.000 0.007 0.000 0.999 61 D CB 0.816 41.618 40.800 0.004 0.000 1.072 61 D HN -0.077 nan 8.370 nan 0.000 0.514 62 S N 2.129 117.838 115.700 0.015 0.000 2.406 62 S HA -0.140 4.359 4.470 0.048 0.000 0.228 62 S C 1.184 175.793 174.600 0.016 0.000 1.020 62 S CA 0.938 59.147 58.200 0.014 0.000 0.965 62 S CB 0.011 63.220 63.200 0.014 0.000 0.798 62 S HN 0.698 nan 8.310 nan 0.000 0.488 63 D N -0.031 120.382 120.400 0.022 0.000 2.349 63 D HA 0.244 4.913 4.640 0.048 0.000 0.214 63 D C 1.114 177.426 176.300 0.020 0.000 1.063 63 D CA 0.552 54.565 54.000 0.022 0.000 0.847 63 D CB -0.598 40.218 40.800 0.027 0.000 0.933 63 D HN 0.283 nan 8.370 nan 0.000 0.513 64 G N 1.911 110.722 108.800 0.019 0.000 2.179 64 G HA2 -0.313 3.676 3.960 0.048 0.000 0.257 64 G HA3 -0.313 3.676 3.960 0.048 0.000 0.257 64 G C 0.482 175.393 174.900 0.018 0.000 1.010 64 G CA 0.515 45.624 45.100 0.015 0.000 0.736 64 G HN 0.570 nan 8.290 nan 0.000 0.513 65 D N -0.495 119.920 120.400 0.025 0.000 2.325 65 D HA 0.354 5.023 4.640 0.048 0.000 0.225 65 D C 1.822 178.138 176.300 0.026 0.000 1.096 65 D CA 0.446 54.463 54.000 0.027 0.000 0.844 65 D CB -0.602 40.220 40.800 0.036 0.000 0.925 65 D HN 1.490 nan 8.370 nan 0.000 0.513 66 G N -0.250 108.562 108.800 0.021 0.000 2.189 66 G HA2 -0.293 3.696 3.960 0.048 0.000 0.267 66 G HA3 -0.293 3.696 3.960 0.048 0.000 0.267 66 G C 0.083 174.995 174.900 0.020 0.000 0.975 66 G CA 0.593 45.703 45.100 0.016 0.000 0.644 66 G HN 0.514 nan 8.290 nan 0.000 0.537 67 E N -1.294 118.927 120.200 0.035 0.000 2.378 67 E HA 0.543 4.922 4.350 0.048 0.000 0.265 67 E C -0.713 175.929 176.600 0.070 0.000 0.932 67 E CA -0.587 55.842 56.400 0.048 0.000 0.795 67 E CB 2.112 31.850 29.700 0.063 0.000 1.296 67 E HN 0.333 nan 8.360 nan 0.000 0.438 68 C N 2.528 121.888 119.300 0.099 0.000 2.281 68 C HA 0.360 4.849 4.460 0.048 0.000 0.323 68 C C -0.342 174.823 174.990 0.292 0.000 1.270 68 C CA -0.485 58.626 59.018 0.156 0.000 1.559 68 C CB -1.190 26.634 27.740 0.140 0.000 2.239 68 C HN 0.740 nan 8.230 nan 0.000 0.488 69 D N 3.151 123.708 120.400 0.261 0.000 2.511 69 D HA 0.163 4.832 4.640 0.048 0.000 0.276 69 D C 0.763 177.168 176.300 0.175 0.000 1.220 69 D CA -0.858 53.339 54.000 0.328 0.000 1.077 69 D CB 0.065 40.986 40.800 0.202 0.000 1.126 69 D HN 0.394 nan 8.370 nan 0.000 0.583 70 F N -0.461 119.357 119.950 -0.220 0.000 2.134 70 F HA -0.132 4.416 4.527 0.036 0.000 0.299 70 F C 2.437 178.111 175.800 -0.210 0.000 1.097 70 F CA 1.853 59.464 58.000 -0.649 0.000 1.264 70 F CB -0.096 38.517 39.000 -0.645 0.000 1.001 70 F HN 0.461 nan 8.300 nan 0.000 0.479 71 Q N 0.243 120.013 119.800 -0.050 0.000 2.084 71 Q HA -0.228 4.141 4.340 0.048 0.000 0.202 71 Q C 2.004 177.952 176.000 -0.085 0.000 0.978 71 Q CA 2.044 57.813 55.803 -0.058 0.000 0.844 71 Q CB -0.232 28.521 28.738 0.025 0.000 0.898 71 Q HN 0.559 nan 8.270 nan 0.000 0.426 72 E N -0.294 119.898 120.200 -0.013 0.000 2.106 72 E HA -0.168 4.211 4.350 0.048 0.000 0.192 72 E C 1.685 178.318 176.600 0.054 0.000 0.984 72 E CA 0.944 57.360 56.400 0.027 0.000 0.806 72 E CB -0.178 29.562 29.700 0.067 0.000 0.750 72 E HN 0.342 nan 8.360 nan 0.000 0.458 73 F N 1.245 121.124 119.950 -0.119 0.000 2.134 73 F HA -0.195 4.350 4.527 0.031 0.000 0.299 73 F C 2.069 177.787 175.800 -0.136 0.000 1.097 73 F CA 1.176 59.140 58.000 -0.060 0.000 1.264 73 F CB -0.009 38.928 39.000 -0.105 0.000 1.001 73 F HN -0.051 nan 8.300 nan 0.000 0.479 74 M N 0.486 119.826 119.600 -0.434 0.000 2.108 74 M HA -0.163 4.346 4.480 0.048 0.000 0.261 74 M C 2.555 178.687 176.300 -0.279 0.000 1.066 74 M CA 1.657 56.693 55.300 -0.440 0.000 1.107 74 M CB -2.036 30.340 32.600 -0.372 0.000 1.356 74 M HN 0.307 nan 8.290 nan 0.000 0.406 75 A N -0.228 122.495 122.820 -0.162 0.000 1.908 75 A HA -0.218 4.131 4.320 0.048 0.000 0.218 75 A C 2.103 179.661 177.584 -0.043 0.000 1.181 75 A CA 1.535 53.525 52.037 -0.078 0.000 0.627 75 A CB -1.075 17.910 19.000 -0.024 0.000 0.818 75 A HN 0.423 nan 8.150 nan 0.000 0.445 76 F N 0.876 120.688 119.950 -0.230 0.000 2.102 76 F HA -0.148 4.416 4.527 0.062 0.000 0.298 76 F C 2.316 177.945 175.800 -0.285 0.000 1.105 76 F CA 1.722 59.587 58.000 -0.225 0.000 1.239 76 F CB -0.682 38.191 39.000 -0.212 0.000 0.991 76 F HN 0.027 nan 8.300 nan 0.000 0.474 77 V N 0.616 120.191 119.914 -0.564 0.000 2.332 77 V HA -0.326 3.823 4.120 0.048 0.000 0.248 77 V C 2.780 178.670 176.094 -0.340 0.000 1.055 77 V CA 1.874 63.834 62.300 -0.567 0.000 1.038 77 V CB -1.684 29.803 31.823 -0.560 0.000 0.651 77 V HN 0.480 nan 8.190 nan 0.000 0.450 78 A N -0.825 121.849 122.820 -0.243 0.000 1.902 78 A HA -0.253 4.096 4.320 0.048 0.000 0.217 78 A C 2.244 179.749 177.584 -0.130 0.000 1.181 78 A CA 2.261 54.204 52.037 -0.156 0.000 0.623 78 A CB -0.489 18.444 19.000 -0.112 0.000 0.818 78 A HN 0.495 nan 8.150 nan 0.000 0.443 79 M N -0.811 118.714 119.600 -0.124 0.000 2.080 79 M HA -0.144 4.365 4.480 0.048 0.000 0.260 79 M C 2.078 178.299 176.300 -0.130 0.000 1.068 79 M CA 1.770 57.021 55.300 -0.082 0.000 1.109 79 M CB -0.484 32.109 32.600 -0.012 0.000 1.342 79 M HN 0.427 nan 8.290 nan 0.000 0.405 80 I N -0.810 119.608 120.570 -0.253 0.000 2.202 80 I HA -0.246 3.953 4.170 0.048 0.000 0.242 80 I C 2.293 178.284 176.117 -0.211 0.000 1.091 80 I CA 1.267 62.409 61.300 -0.264 0.000 1.368 80 I CB -0.633 37.126 38.000 -0.401 0.000 1.058 80 I HN 0.295 nan 8.210 nan 0.000 0.410 81 T N 0.057 114.498 114.554 -0.189 0.000 2.684 81 T HA -0.190 4.189 4.350 0.048 0.000 0.267 81 T C 1.921 176.579 174.700 -0.070 0.000 1.036 81 T CA 2.165 64.182 62.100 -0.139 0.000 1.148 81 T CB -0.502 68.293 68.868 -0.122 0.000 0.863 81 T HN 0.361 nan 8.240 nan 0.000 0.436 82 T N 2.058 116.585 114.554 -0.046 0.000 2.720 82 T HA -0.066 4.313 4.350 0.048 0.000 0.268 82 T C 2.410 177.138 174.700 0.046 0.000 1.037 82 T CA 1.231 63.349 62.100 0.031 0.000 1.144 82 T CB -0.627 68.249 68.868 0.012 0.000 0.864 82 T HN 0.453 nan 8.240 nan 0.000 0.444 83 A N 0.474 123.287 122.820 -0.011 0.000 1.908 83 A HA -0.162 4.187 4.320 0.048 0.000 0.218 83 A C 2.742 180.334 177.584 0.013 0.000 1.181 83 A CA 1.744 53.779 52.037 -0.003 0.000 0.627 83 A CB -1.458 17.523 19.000 -0.033 0.000 0.818 83 A HN 0.645 nan 8.150 nan 0.000 0.445 84 C N -0.978 118.272 119.300 -0.083 0.000 2.429 84 C HA -0.144 4.345 4.460 0.048 0.000 0.277 84 C C 2.613 177.714 174.990 0.186 0.000 1.262 84 C CA 1.439 60.409 59.018 -0.080 0.000 1.733 84 C CB -1.487 26.003 27.740 -0.415 0.000 2.010 84 C HN 0.761 nan 8.230 nan 0.000 0.483 85 H N 0.113 119.197 119.070 0.025 0.000 2.290 85 H HA -0.144 4.443 4.556 0.052 0.000 0.298 85 H C 2.123 177.517 175.328 0.109 0.000 1.087 85 H CA 2.194 58.279 56.048 0.061 0.000 1.291 85 H CB -0.264 29.501 29.762 0.005 0.000 1.369 85 H HN 0.622 nan 8.280 nan 0.000 0.492 86 E N -0.360 119.794 120.200 -0.076 0.000 2.208 86 E HA -0.134 4.245 4.350 0.048 0.000 0.193 86 E C 1.960 178.500 176.600 -0.099 0.000 0.988 86 E CA 0.356 56.650 56.400 -0.177 0.000 0.828 86 E CB -0.119 29.527 29.700 -0.089 0.000 0.763 86 E HN 0.408 nan 8.360 nan 0.000 0.478 87 F N -0.107 119.758 119.950 -0.142 0.000 2.216 87 F HA -0.162 4.396 4.527 0.051 0.000 0.300 87 F C 1.115 176.631 175.800 -0.473 0.000 1.085 87 F CA 1.223 59.041 58.000 -0.303 0.000 1.326 87 F CB 0.179 38.969 39.000 -0.349 0.000 1.027 87 F HN -0.080 nan 8.300 nan 0.000 0.497 88 F N 0.048 120.026 119.950 0.047 0.000 2.668 88 F HA 0.277 4.838 4.527 0.056 0.000 0.301 88 F C 0.310 176.082 175.800 -0.046 0.000 1.106 88 F CA -0.238 57.784 58.000 0.037 0.000 1.289 88 F CB -0.105 38.955 39.000 0.101 0.000 1.006 88 F HN -0.159 nan 8.300 nan 0.000 0.535 89 E N 0.000 120.179 120.200 -0.035 0.000 2.725 89 E HA 0.000 4.379 4.350 0.048 0.000 0.291 89 E CA 0.000 56.360 56.400 -0.067 0.000 0.976 89 E CB 0.000 29.640 29.700 -0.099 0.000 0.812 89 E HN 0.000 nan 8.360 nan 0.000 0.440