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 2gyr_1_D DATA FIRST_RESID 4 DATA SEQUENCE GcRLRSQLVP VRALGLGHRS DELVRFRFcS GScRRARSPH DLSLASLLGA DATA SEQUENCE GALRPPPGSR PVSQPCcRPT RYEAVSFMDV NSTWRTVDRL SATAcGc 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 4 G C 0.000 174.892 174.900 -0.013 0.000 0.946 4 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 5 c N 1.313 119.904 118.600 -0.014 0.000 2.464 5 c HA 0.890 5.460 4.570 -0.001 0.000 0.370 5 c C 0.643 174.708 174.090 -0.041 0.000 1.267 5 c CA -0.324 55.992 56.329 -0.021 0.000 1.781 5 c CB -1.766 40.736 42.510 -0.013 0.000 2.431 5 c HN 0.979 nan 8.230 nan 0.000 0.556 6 R N 4.027 124.488 120.500 -0.064 0.000 2.756 6 R HA 0.602 4.942 4.340 -0.001 0.000 0.273 6 R C -1.695 174.516 176.300 -0.148 0.000 1.030 6 R CA -1.109 54.936 56.100 -0.091 0.000 0.887 6 R CB 0.382 30.633 30.300 -0.082 0.000 1.274 6 R HN 0.447 nan 8.270 nan 0.000 0.461 7 L N 1.829 122.955 121.223 -0.161 0.000 2.367 7 L HA 0.369 4.709 4.340 -0.001 0.000 0.275 7 L C -0.627 176.061 176.870 -0.302 0.000 1.129 7 L CA 0.193 54.899 54.840 -0.223 0.000 0.839 7 L CB 0.403 42.363 42.059 -0.165 0.000 1.133 7 L HN 0.453 nan 8.230 nan 0.000 0.453 8 R N 3.185 123.361 120.500 -0.539 0.000 2.589 8 R HA 0.549 4.888 4.340 -0.001 0.000 0.293 8 R C -0.908 175.129 176.300 -0.439 0.000 0.963 8 R CA -0.609 55.105 56.100 -0.643 0.000 0.905 8 R CB 1.632 31.130 30.300 -1.337 0.000 1.144 8 R HN 0.648 nan 8.270 nan 0.000 0.459 9 S N 1.773 117.378 115.700 -0.159 0.000 2.647 9 S HA 0.461 4.931 4.470 -0.001 0.000 0.300 9 S C -1.088 173.581 174.600 0.115 0.000 1.129 9 S CA -0.515 57.689 58.200 0.007 0.000 1.029 9 S CB 1.018 64.209 63.200 -0.016 0.000 1.007 9 S HN 0.509 nan 8.310 nan 0.000 0.484 10 Q N 2.619 122.551 119.800 0.220 0.000 2.495 10 Q HA 0.556 4.896 4.340 -0.001 0.000 0.287 10 Q C -1.448 174.659 176.000 0.179 0.000 1.078 10 Q CA -0.892 55.031 55.803 0.200 0.000 0.793 10 Q CB 2.208 31.095 28.738 0.249 0.000 1.459 10 Q HN 0.626 nan 8.270 nan 0.000 0.422 11 L N 1.923 123.218 121.223 0.121 0.000 2.282 11 L HA 0.650 4.989 4.340 -0.001 0.000 0.288 11 L C -0.484 176.426 176.870 0.066 0.000 1.033 11 L CA -0.742 54.154 54.840 0.095 0.000 0.807 11 L CB 1.327 43.427 42.059 0.068 0.000 1.209 11 L HN 0.410 nan 8.230 nan 0.000 0.423 12 V N 1.502 121.444 119.914 0.048 0.000 3.130 12 V HA 0.713 4.833 4.120 -0.001 0.000 0.310 12 V C -2.790 173.279 176.094 -0.041 0.000 1.158 12 V CA -2.680 59.611 62.300 -0.015 0.000 1.029 12 V CB 1.917 33.696 31.823 -0.073 0.000 1.057 12 V HN 0.434 nan 8.190 nan 0.000 0.436 13 P HA 0.232 nan 4.420 nan 0.000 0.275 13 P C 0.731 177.949 177.300 -0.136 0.000 1.227 13 P CA 0.047 63.096 63.100 -0.084 0.000 0.781 13 P CB 1.443 33.094 31.700 -0.081 0.000 0.906 14 V N 4.049 123.858 119.914 -0.175 0.000 2.515 14 V HA -0.194 3.926 4.120 -0.001 0.000 0.250 14 V C 2.059 177.980 176.094 -0.288 0.000 1.058 14 V CA 1.674 63.792 62.300 -0.304 0.000 1.064 14 V CB -0.715 30.779 31.823 -0.548 0.000 0.675 14 V HN 0.501 nan 8.190 nan 0.000 0.461 15 R N -0.025 120.351 120.500 -0.207 0.000 2.189 15 R HA 0.051 4.390 4.340 -0.001 0.000 0.218 15 R C 2.014 178.230 176.300 -0.140 0.000 1.074 15 R CA 1.236 57.243 56.100 -0.155 0.000 0.991 15 R CB -0.457 29.777 30.300 -0.109 0.000 0.883 15 R HN 0.605 nan 8.270 nan 0.000 0.457 16 A N 0.360 123.089 122.820 -0.151 0.000 2.209 16 A HA 0.016 4.335 4.320 -0.001 0.000 0.212 16 A C 1.884 179.351 177.584 -0.194 0.000 1.158 16 A CA 0.377 52.321 52.037 -0.155 0.000 0.742 16 A CB -0.181 18.724 19.000 -0.157 0.000 0.790 16 A HN 0.245 nan 8.150 nan 0.000 0.472 17 L N -0.859 120.241 121.223 -0.204 0.000 2.554 17 L HA 0.113 4.452 4.340 -0.001 0.000 0.226 17 L C 1.564 178.349 176.870 -0.142 0.000 1.137 17 L CA 0.417 55.129 54.840 -0.213 0.000 0.863 17 L CB -0.466 41.474 42.059 -0.198 0.000 0.985 17 L HN 0.529 nan 8.230 nan 0.000 0.451 18 G N 1.149 109.877 108.800 -0.120 0.000 2.371 18 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.299 18 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.299 18 G C 0.381 175.247 174.900 -0.055 0.000 1.014 18 G CA 0.272 45.322 45.100 -0.085 0.000 1.097 18 G HN 0.408 nan 8.290 nan 0.000 0.512 19 L N -0.655 120.546 121.223 -0.036 0.000 2.959 19 L HA 0.439 4.779 4.340 -0.001 0.000 0.259 19 L C 1.917 178.791 176.870 0.007 0.000 1.185 19 L CA 0.353 55.209 54.840 0.026 0.000 0.998 19 L CB 0.415 42.532 42.059 0.098 0.000 1.337 19 L HN 0.928 nan 8.230 nan 0.000 0.555 20 G N -0.082 108.682 108.800 -0.060 0.000 2.160 20 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.251 20 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.251 20 G C -0.079 174.690 174.900 -0.218 0.000 1.008 20 G CA 0.227 45.245 45.100 -0.137 0.000 0.724 20 G HN 0.502 nan 8.290 nan 0.000 0.514 21 H N -0.949 118.066 119.070 -0.093 0.000 2.797 21 H HA 0.861 5.416 4.556 -0.001 0.000 0.362 21 H C 0.523 175.759 175.328 -0.153 0.000 1.183 21 H CA -0.799 55.194 56.048 -0.093 0.000 1.197 21 H CB 1.198 30.879 29.762 -0.135 0.000 1.835 21 H HN 0.345 nan 8.280 nan 0.000 0.567 22 R N 0.391 120.922 120.500 0.051 0.000 2.725 22 R HA 0.695 5.034 4.340 -0.001 0.000 0.277 22 R C -1.397 174.895 176.300 -0.014 0.000 0.987 22 R CA -1.065 55.019 56.100 -0.028 0.000 0.901 22 R CB 2.414 32.713 30.300 -0.002 0.000 1.207 22 R HN 0.593 nan 8.270 nan 0.000 0.463 23 S N 0.663 116.333 115.700 -0.050 0.000 2.582 23 S HA 0.044 4.513 4.470 -0.001 0.000 0.287 23 S C -1.179 173.423 174.600 0.004 0.000 1.146 23 S CA -0.943 57.265 58.200 0.014 0.000 0.941 23 S CB 1.147 64.385 63.200 0.063 0.000 1.115 23 S HN 0.685 nan 8.310 nan 0.000 0.458 24 D N 2.771 123.190 120.400 0.031 0.000 2.948 24 D HA 0.158 4.798 4.640 -0.001 0.000 0.241 24 D C 0.151 176.473 176.300 0.036 0.000 1.198 24 D CA 0.158 54.172 54.000 0.024 0.000 0.926 24 D CB -0.269 40.549 40.800 0.029 0.000 1.151 24 D HN 0.695 nan 8.370 nan 0.000 0.441 25 E N 0.385 120.605 120.200 0.033 0.000 2.263 25 E HA 0.358 4.708 4.350 -0.001 0.000 0.268 25 E C -1.007 175.610 176.600 0.029 0.000 0.884 25 E CA -0.778 55.653 56.400 0.052 0.000 0.766 25 E CB 1.430 31.193 29.700 0.105 0.000 1.196 25 E HN 0.082 nan 8.360 nan 0.000 0.416 26 L N 3.796 125.041 121.223 0.036 0.000 2.399 26 L HA 0.614 4.954 4.340 -0.001 0.000 0.266 26 L C -0.148 176.756 176.870 0.058 0.000 1.114 26 L CA -0.954 53.905 54.840 0.031 0.000 0.804 26 L CB 1.333 43.412 42.059 0.034 0.000 1.146 26 L HN 0.474 nan 8.230 nan 0.000 0.451 27 V N -0.510 119.442 119.914 0.064 0.000 2.925 27 V HA 0.557 4.676 4.120 -0.001 0.000 0.311 27 V C -0.270 175.904 176.094 0.133 0.000 1.104 27 V CA -1.187 61.174 62.300 0.102 0.000 0.954 27 V CB 1.894 33.784 31.823 0.113 0.000 1.022 27 V HN 0.672 nan 8.190 nan 0.000 0.427 28 R N 1.956 122.538 120.500 0.137 0.000 2.594 28 R HA 0.484 4.824 4.340 -0.001 0.000 0.272 28 R C -1.328 175.113 176.300 0.236 0.000 1.074 28 R CA -0.017 56.175 56.100 0.154 0.000 1.105 28 R CB 0.883 31.244 30.300 0.103 0.000 1.008 28 R HN 0.849 nan 8.270 nan 0.000 0.472 29 F N 2.473 122.482 119.950 0.098 0.000 2.730 29 F HA 0.326 4.852 4.527 -0.001 0.000 0.335 29 F C -0.751 175.174 175.800 0.208 0.000 1.212 29 F CA -0.654 57.424 58.000 0.129 0.000 1.016 29 F CB 1.010 40.073 39.000 0.105 0.000 1.290 29 F HN 0.326 nan 8.300 nan 0.000 0.495 30 R N 5.845 126.168 120.500 -0.294 0.000 2.540 30 R HA 0.761 5.100 4.340 -0.001 0.000 0.287 30 R C -1.228 174.938 176.300 -0.223 0.000 0.980 30 R CA -0.721 55.279 56.100 -0.167 0.000 0.966 30 R CB 1.792 31.995 30.300 -0.162 0.000 1.106 30 R HN 0.638 nan 8.270 nan 0.000 0.480 31 F N -1.826 118.021 119.950 -0.171 0.000 2.754 31 F HA 0.673 5.200 4.527 -0.001 0.000 0.320 31 F C -1.187 174.596 175.800 -0.027 0.000 1.156 31 F CA -1.289 56.661 58.000 -0.084 0.000 0.950 31 F CB 0.891 39.945 39.000 0.090 0.000 1.388 31 F HN 0.290 nan 8.300 nan 0.000 0.485 32 c N 1.509 120.168 118.600 0.097 0.000 2.435 32 c HA 0.925 5.495 4.570 -0.001 0.000 0.333 32 c C -0.482 173.664 174.090 0.094 0.000 1.202 32 c CA -0.246 56.070 56.329 -0.022 0.000 1.830 32 c CB 0.854 43.371 42.510 0.012 0.000 2.326 32 c HN 0.998 nan 8.230 nan 0.000 0.507 33 S N 0.953 116.654 115.700 0.001 0.000 2.580 33 S HA 0.851 5.320 4.470 -0.001 0.000 0.281 33 S C -0.839 173.772 174.600 0.018 0.000 1.129 33 S CA 0.146 58.389 58.200 0.071 0.000 0.862 33 S CB 1.033 64.345 63.200 0.186 0.000 1.090 33 S HN 2.528 nan 8.310 nan 0.000 0.451 34 G N 0.639 109.460 108.800 0.035 0.000 2.351 34 G HA2 0.389 4.349 3.960 -0.001 0.000 0.353 34 G HA3 0.389 4.349 3.960 -0.001 0.000 0.353 34 G C -0.639 174.272 174.900 0.018 0.000 1.358 34 G CA -0.261 44.849 45.100 0.018 0.000 0.995 34 G HN 1.579 nan 8.290 nan 0.000 0.611 35 S N -1.741 113.967 115.700 0.012 0.000 2.580 35 S HA 0.471 4.940 4.470 -0.001 0.000 0.274 35 S C 0.820 175.425 174.600 0.009 0.000 1.329 35 S CA 0.313 58.520 58.200 0.013 0.000 1.036 35 S CB 0.548 63.755 63.200 0.011 0.000 0.919 35 S HN 1.199 nan 8.310 nan 0.000 0.515 36 c N 4.244 122.851 118.600 0.012 0.000 3.525 36 c HA 0.260 4.830 4.570 -0.001 0.000 0.289 36 c C 2.043 176.140 174.090 0.012 0.000 1.496 36 c CA -0.627 55.708 56.329 0.010 0.000 1.804 36 c CB -1.109 41.409 42.510 0.013 0.000 2.708 36 c HN 1.011 nan 8.230 nan 0.000 0.642 37 R N 1.530 122.037 120.500 0.012 0.000 2.316 37 R HA -0.089 4.250 4.340 -0.001 0.000 0.232 37 R C 1.566 177.872 176.300 0.011 0.000 1.137 37 R CA 1.233 57.341 56.100 0.013 0.000 1.012 37 R CB -0.395 29.912 30.300 0.011 0.000 0.859 37 R HN 0.536 nan 8.270 nan 0.000 0.474 38 R N 0.467 120.972 120.500 0.008 0.000 2.140 38 R HA 0.126 4.466 4.340 -0.001 0.000 0.213 38 R C 1.745 178.050 176.300 0.007 0.000 1.059 38 R CA 0.914 57.018 56.100 0.006 0.000 1.000 38 R CB 0.080 30.381 30.300 0.002 0.000 0.910 38 R HN 0.264 nan 8.270 nan 0.000 0.455 39 A N 1.627 124.451 122.820 0.008 0.000 2.276 39 A HA 0.070 4.389 4.320 -0.001 0.000 0.212 39 A C 0.325 177.917 177.584 0.015 0.000 1.230 39 A CA -0.209 51.833 52.037 0.008 0.000 0.844 39 A CB -0.254 18.749 19.000 0.005 0.000 0.860 39 A HN 0.106 nan 8.150 nan 0.000 0.486 40 R N 1.413 121.924 120.500 0.018 0.000 2.522 40 R HA 0.195 4.534 4.340 -0.001 0.000 0.284 40 R C 0.637 176.956 176.300 0.032 0.000 1.032 40 R CA 0.536 56.653 56.100 0.028 0.000 1.049 40 R CB 0.471 30.786 30.300 0.025 0.000 0.956 40 R HN 0.562 nan 8.270 nan 0.000 0.422 41 S N 3.141 118.870 115.700 0.048 0.000 2.669 41 S HA 0.263 4.732 4.470 -0.001 0.000 0.270 41 S C -1.822 172.818 174.600 0.067 0.000 1.225 41 S CA -1.390 56.843 58.200 0.054 0.000 0.991 41 S CB 1.526 64.763 63.200 0.062 0.000 0.987 41 S HN 0.303 nan 8.310 nan 0.000 0.552 42 P HA -0.158 nan 4.420 nan 0.000 0.216 42 P C 1.462 178.803 177.300 0.068 0.000 1.150 42 P CA 1.248 64.380 63.100 0.052 0.000 0.837 42 P CB -0.199 31.528 31.700 0.045 0.000 0.786 43 H N 0.144 119.216 119.070 0.003 0.000 2.387 43 H HA -0.116 4.439 4.556 -0.001 0.000 0.299 43 H C 1.271 176.602 175.328 0.004 0.000 1.090 43 H CA 1.589 57.638 56.048 0.003 0.000 1.332 43 H CB -0.475 29.289 29.762 0.004 0.000 1.386 43 H HN 0.018 nan 8.280 nan 0.000 0.516 44 D N 0.856 121.360 120.400 0.173 0.000 2.123 44 D HA -0.133 4.506 4.640 -0.001 0.000 0.196 44 D C 2.657 178.955 176.300 -0.004 0.000 0.992 44 D CA 0.902 54.962 54.000 0.100 0.000 0.833 44 D CB -0.152 40.707 40.800 0.099 0.000 0.954 44 D HN 0.396 nan 8.370 nan 0.000 0.455 45 L N 0.555 121.775 121.223 -0.005 0.000 2.017 45 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 45 L C 2.579 179.419 176.870 -0.051 0.000 1.073 45 L CA 0.897 55.726 54.840 -0.019 0.000 0.745 45 L CB -0.422 41.633 42.059 -0.007 0.000 0.894 45 L HN -0.081 nan 8.230 nan 0.000 0.432 46 S N 0.065 115.716 115.700 -0.082 0.000 2.399 46 S HA -0.143 4.326 4.470 -0.001 0.000 0.231 46 S C 1.802 176.318 174.600 -0.140 0.000 1.022 46 S CA 1.089 59.226 58.200 -0.104 0.000 0.983 46 S CB -0.258 62.872 63.200 -0.117 0.000 0.803 46 S HN 0.264 nan 8.310 nan 0.000 0.480 47 L N 1.648 122.744 121.223 -0.212 0.000 2.156 47 L HA 0.136 4.475 4.340 -0.001 0.000 0.208 47 L C 2.164 178.984 176.870 -0.083 0.000 1.095 47 L CA 1.592 56.317 54.840 -0.192 0.000 0.770 47 L CB -0.966 40.945 42.059 -0.247 0.000 0.914 47 L HN 0.204 nan 8.230 nan 0.000 0.439 48 A N -1.363 121.423 122.820 -0.057 0.000 1.854 48 A HA -0.170 4.150 4.320 -0.001 0.000 0.214 48 A C 2.483 180.050 177.584 -0.028 0.000 1.192 48 A CA 1.627 53.648 52.037 -0.028 0.000 0.611 48 A CB -1.238 17.753 19.000 -0.015 0.000 0.832 48 A HN 0.488 nan 8.150 nan 0.000 0.442 49 S N -0.448 115.231 115.700 -0.034 0.000 2.387 49 S HA -0.154 4.316 4.470 -0.001 0.000 0.230 49 S C 1.955 176.537 174.600 -0.029 0.000 1.035 49 S CA 1.634 59.817 58.200 -0.028 0.000 1.014 49 S CB -0.531 62.651 63.200 -0.030 0.000 0.836 49 S HN 0.459 nan 8.310 nan 0.000 0.466 50 L N 0.694 121.892 121.223 -0.041 0.000 2.027 50 L HA -0.080 4.260 4.340 -0.001 0.000 0.206 50 L C 2.476 179.331 176.870 -0.024 0.000 1.074 50 L CA 1.231 56.050 54.840 -0.035 0.000 0.745 50 L CB -0.550 41.479 42.059 -0.049 0.000 0.898 50 L HN 0.360 nan 8.230 nan 0.000 0.433 51 L N -0.606 120.603 121.223 -0.024 0.000 2.012 51 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 51 L C 2.697 179.561 176.870 -0.010 0.000 1.073 51 L CA 1.543 56.375 54.840 -0.014 0.000 0.748 51 L CB -1.395 40.658 42.059 -0.010 0.000 0.891 51 L HN 0.335 nan 8.230 nan 0.000 0.431 52 G N -0.150 108.643 108.800 -0.012 0.000 2.491 52 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.218 52 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.218 52 G C 1.654 176.549 174.900 -0.008 0.000 1.180 52 G CA 0.852 45.947 45.100 -0.009 0.000 0.774 52 G HN 0.489 nan 8.290 nan 0.000 0.562 53 A N -0.185 122.628 122.820 -0.011 0.000 2.216 53 A HA 0.377 4.696 4.320 -0.001 0.000 0.214 53 A C 2.284 179.864 177.584 -0.008 0.000 1.160 53 A CA 1.467 53.498 52.037 -0.009 0.000 0.725 53 A CB -0.711 18.282 19.000 -0.012 0.000 0.784 53 A HN 1.759 nan 8.150 nan 0.000 0.472 54 G N -2.068 106.728 108.800 -0.008 0.000 2.189 54 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.267 54 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.267 54 G C 1.124 176.020 174.900 -0.006 0.000 0.975 54 G CA 0.936 46.033 45.100 -0.006 0.000 0.644 54 G HN 1.527 nan 8.290 nan 0.000 0.537 55 A N -0.749 122.065 122.820 -0.009 0.000 2.216 55 A HA 0.547 4.867 4.320 -0.001 0.000 0.214 55 A C 1.107 178.686 177.584 -0.009 0.000 1.160 55 A CA 0.954 52.986 52.037 -0.009 0.000 0.725 55 A CB 0.063 19.056 19.000 -0.012 0.000 0.784 55 A HN 0.718 nan 8.150 nan 0.000 0.472 56 L N 1.024 122.242 121.223 -0.009 0.000 2.333 56 L HA 0.436 4.776 4.340 -0.001 0.000 0.280 56 L C -0.669 176.199 176.870 -0.003 0.000 1.004 56 L CA -0.988 53.847 54.840 -0.007 0.000 0.820 56 L CB 1.547 43.600 42.059 -0.011 0.000 1.247 56 L HN 0.135 nan 8.230 nan 0.000 0.416 57 R N 3.247 123.747 120.500 -0.000 0.000 2.294 57 R HA 0.415 4.754 4.340 -0.001 0.000 0.319 57 R C -2.297 174.005 176.300 0.004 0.000 0.984 57 R CA -2.474 53.627 56.100 0.001 0.000 0.861 57 R CB 0.230 30.531 30.300 0.001 0.000 1.104 57 R HN 0.335 nan 8.270 nan 0.000 0.451 58 P HA -0.079 nan 4.420 nan 0.000 0.255 58 P C -1.998 175.306 177.300 0.007 0.000 1.132 58 P CA -0.101 63.003 63.100 0.006 0.000 0.766 58 P CB -0.055 31.648 31.700 0.005 0.000 0.715 59 P HA 0.167 nan 4.420 nan 0.000 0.274 59 P C -2.448 174.857 177.300 0.009 0.000 1.237 59 P CA -1.595 61.511 63.100 0.010 0.000 0.793 59 P CB -0.239 31.469 31.700 0.014 0.000 0.977 60 P HA 0.003 nan 4.420 nan 0.000 0.255 60 P C 0.762 178.066 177.300 0.007 0.000 1.173 60 P CA 1.206 64.310 63.100 0.007 0.000 0.780 60 P CB -0.590 31.113 31.700 0.006 0.000 0.758 61 G N 3.381 112.185 108.800 0.006 0.000 2.527 61 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.227 61 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.227 61 G C -0.208 174.697 174.900 0.008 0.000 1.291 61 G CA -0.145 44.959 45.100 0.006 0.000 0.904 61 G HN 0.922 nan 8.290 nan 0.000 0.577 62 S N 0.253 115.959 115.700 0.009 0.000 2.573 62 S HA 0.237 4.707 4.470 -0.001 0.000 0.297 62 S C 0.811 175.418 174.600 0.013 0.000 1.280 62 S CA 1.069 59.275 58.200 0.010 0.000 1.061 62 S CB 0.752 63.959 63.200 0.011 0.000 0.812 62 S HN 0.967 nan 8.310 nan 0.000 0.500 63 R N 2.858 123.365 120.500 0.013 0.000 2.784 63 R HA 0.289 4.629 4.340 -0.001 0.000 0.266 63 R C -1.968 174.344 176.300 0.019 0.000 1.044 63 R CA -1.115 54.994 56.100 0.015 0.000 1.151 63 R CB 0.019 30.327 30.300 0.013 0.000 1.037 63 R HN 0.651 nan 8.270 nan 0.000 0.478 64 P HA 0.123 nan 4.420 nan 0.000 0.290 64 P C -0.915 176.405 177.300 0.034 0.000 1.275 64 P CA -0.607 62.512 63.100 0.032 0.000 0.841 64 P CB 1.523 33.247 31.700 0.040 0.000 1.042 65 V N -0.076 119.861 119.914 0.038 0.000 2.732 65 V HA 0.385 4.505 4.120 -0.001 0.000 0.297 65 V C 0.836 176.960 176.094 0.051 0.000 1.060 65 V CA 0.118 62.441 62.300 0.038 0.000 1.038 65 V CB 0.755 32.600 31.823 0.036 0.000 1.003 65 V HN 0.670 nan 8.190 nan 0.000 0.481 66 S N 3.082 118.807 115.700 0.042 0.000 2.537 66 S HA 0.469 4.939 4.470 -0.001 0.000 0.246 66 S C 0.092 174.721 174.600 0.049 0.000 1.036 66 S CA -0.105 58.123 58.200 0.046 0.000 1.041 66 S CB -0.901 62.313 63.200 0.023 0.000 0.799 66 S HN 1.307 nan 8.310 nan 0.000 0.456 67 Q N -1.860 117.970 119.800 0.050 0.000 2.959 67 Q HA 0.417 4.756 4.340 -0.001 0.000 0.288 67 Q C -3.566 172.454 176.000 0.034 0.000 0.911 67 Q CA -1.729 54.099 55.803 0.041 0.000 0.800 67 Q CB -0.602 28.154 28.738 0.031 0.000 1.645 67 Q HN 0.086 nan 8.270 nan 0.000 0.454 68 P HA 0.220 nan 4.420 nan 0.000 0.272 68 P C -0.809 176.504 177.300 0.022 0.000 1.223 68 P CA -0.193 62.919 63.100 0.020 0.000 0.784 68 P CB 0.535 32.243 31.700 0.013 0.000 0.923 69 C N 1.949 121.264 119.300 0.024 0.000 2.350 69 C HA 0.272 4.731 4.460 -0.001 0.000 0.348 69 C C 0.920 175.927 174.990 0.028 0.000 1.260 69 C CA -0.502 58.533 59.018 0.030 0.000 1.966 69 C CB 0.542 28.304 27.740 0.036 0.000 2.380 69 C HN 0.652 nan 8.230 nan 0.000 0.535 70 c N 5.864 124.482 118.600 0.030 0.000 2.657 70 c HA 0.388 4.957 4.570 -0.001 0.000 0.404 70 c C 0.223 174.336 174.090 0.039 0.000 1.369 70 c CA 0.400 56.743 56.329 0.023 0.000 1.665 70 c CB -1.573 40.952 42.510 0.024 0.000 2.453 70 c HN 0.821 nan 8.230 nan 0.000 0.599 71 R N 6.045 126.560 120.500 0.026 0.000 2.740 71 R HA 0.559 4.899 4.340 -0.001 0.000 0.273 71 R C -2.698 173.606 176.300 0.007 0.000 0.998 71 R CA -1.719 54.407 56.100 0.044 0.000 0.900 71 R CB 1.774 32.107 30.300 0.055 0.000 1.223 71 R HN 0.489 nan 8.270 nan 0.000 0.466 72 P HA 0.041 nan 4.420 nan 0.000 0.270 72 P C 0.335 177.524 177.300 -0.185 0.000 1.223 72 P CA 0.236 63.260 63.100 -0.127 0.000 0.785 72 P CB 0.703 32.338 31.700 -0.109 0.000 0.923 73 T N -2.356 112.005 114.554 -0.321 0.000 3.087 73 T HA 0.288 4.637 4.350 -0.001 0.000 0.283 73 T C 0.437 174.937 174.700 -0.333 0.000 0.956 73 T CA -0.321 61.642 62.100 -0.228 0.000 0.894 73 T CB 0.371 69.160 68.868 -0.131 0.000 1.160 73 T HN 0.510 nan 8.240 nan 0.000 0.532 74 R N -0.455 119.655 120.500 -0.651 0.000 2.664 74 R HA 0.596 4.936 4.340 -0.001 0.000 0.266 74 R C -2.103 173.709 176.300 -0.813 0.000 1.046 74 R CA -0.646 55.137 56.100 -0.528 0.000 0.885 74 R CB 1.484 31.641 30.300 -0.239 0.000 1.254 74 R HN 0.231 nan 8.270 nan 0.000 0.465 75 Y N -0.008 120.281 120.300 -0.017 0.000 2.715 75 Y HA 0.480 5.029 4.550 -0.001 0.000 0.331 75 Y C -0.530 175.362 175.900 -0.013 0.000 1.197 75 Y CA -0.792 57.294 58.100 -0.023 0.000 1.079 75 Y CB 2.022 40.474 38.460 -0.013 0.000 1.298 75 Y HN 0.658 nan 8.280 nan 0.000 0.477 76 E N 0.264 120.570 120.200 0.176 0.000 2.407 76 E HA 0.792 5.142 4.350 -0.001 0.000 0.279 76 E C -1.656 175.001 176.600 0.094 0.000 1.012 76 E CA -1.402 55.060 56.400 0.103 0.000 0.800 76 E CB 1.751 31.489 29.700 0.063 0.000 1.276 76 E HN 0.734 nan 8.360 nan 0.000 0.452 77 A N 0.933 123.803 122.820 0.084 0.000 2.346 77 A HA 0.513 4.833 4.320 -0.001 0.000 0.252 77 A C -0.272 177.359 177.584 0.078 0.000 1.089 77 A CA -0.442 51.638 52.037 0.073 0.000 0.797 77 A CB 0.641 19.681 19.000 0.068 0.000 1.047 77 A HN 0.357 nan 8.150 nan 0.000 0.494 78 V N 1.571 121.526 119.914 0.068 0.000 2.444 78 V HA 0.538 4.657 4.120 -0.001 0.000 0.294 78 V C 0.099 176.211 176.094 0.030 0.000 1.022 78 V CA -0.053 62.303 62.300 0.093 0.000 0.850 78 V CB 1.364 33.280 31.823 0.154 0.000 0.992 78 V HN 1.133 nan 8.190 nan 0.000 0.426 79 S N 4.911 120.613 115.700 0.003 0.000 2.568 79 S HA 0.986 5.455 4.470 -0.001 0.000 0.302 79 S C -0.864 173.681 174.600 -0.093 0.000 1.082 79 S CA -0.630 57.413 58.200 -0.262 0.000 1.009 79 S CB 2.351 65.340 63.200 -0.350 0.000 1.069 79 S HN 0.987 nan 8.310 nan 0.000 0.500 80 F N -1.478 118.241 119.950 -0.386 0.000 2.741 80 F HA 0.653 5.180 4.527 -0.001 0.000 0.313 80 F C -1.439 174.229 175.800 -0.220 0.000 1.153 80 F CA -1.462 56.415 58.000 -0.205 0.000 0.931 80 F CB 1.250 40.148 39.000 -0.171 0.000 1.335 80 F HN 0.419 nan 8.300 nan 0.000 0.460 81 M N 3.650 123.271 119.600 0.035 0.000 2.063 81 M HA 0.213 4.692 4.480 -0.001 0.000 0.348 81 M C -0.371 176.040 176.300 0.185 0.000 1.180 81 M CA -0.390 54.912 55.300 0.004 0.000 1.059 81 M CB 0.748 33.409 32.600 0.102 0.000 1.544 81 M HN 0.823 nan 8.290 nan 0.000 0.447 82 D N 3.151 123.578 120.400 0.046 0.000 2.372 82 D HA 0.072 4.711 4.640 -0.001 0.000 0.243 82 D C 0.921 177.335 176.300 0.190 0.000 1.297 82 D CA -0.442 53.740 54.000 0.304 0.000 0.958 82 D CB 1.127 42.071 40.800 0.240 0.000 1.114 82 D HN 0.346 nan 8.370 nan 0.000 0.496 83 V N 0.514 120.538 119.914 0.182 0.000 2.324 83 V HA -0.305 3.814 4.120 -0.001 0.000 0.250 83 V C 2.051 178.195 176.094 0.084 0.000 1.060 83 V CA 2.374 64.741 62.300 0.112 0.000 1.042 83 V CB -1.434 30.445 31.823 0.093 0.000 0.650 83 V HN 0.688 nan 8.190 nan 0.000 0.450 84 N N 0.501 119.250 118.700 0.082 0.000 2.413 84 N HA -0.030 4.709 4.740 -0.001 0.000 0.207 84 N C 0.887 176.432 175.510 0.058 0.000 1.206 84 N CA 0.677 53.764 53.050 0.060 0.000 0.832 84 N CB -0.340 38.180 38.487 0.055 0.000 1.037 84 N HN 0.627 nan 8.380 nan 0.000 0.467 85 S N -2.592 113.148 115.700 0.067 0.000 3.521 85 S HA -0.230 4.239 4.470 -0.001 0.000 0.362 85 S C -0.164 174.471 174.600 0.058 0.000 1.044 85 S CA 1.070 59.309 58.200 0.065 0.000 1.091 85 S CB -2.866 60.368 63.200 0.058 0.000 0.908 85 S HN 0.290 nan 8.310 nan 0.000 0.473 86 T N 1.632 116.212 114.554 0.043 0.000 2.767 86 T HA 0.420 4.769 4.350 -0.001 0.000 0.288 86 T C -0.050 174.646 174.700 -0.006 0.000 0.963 86 T CA -0.366 61.758 62.100 0.041 0.000 1.019 86 T CB 0.411 69.299 68.868 0.034 0.000 0.923 86 T HN 0.528 nan 8.240 nan 0.000 0.468 87 W N 4.884 126.099 121.300 -0.141 0.000 2.231 87 W HA 0.231 4.890 4.660 -0.001 0.000 0.341 87 W C 0.215 176.551 176.519 -0.305 0.000 1.298 87 W CA 0.122 57.336 57.345 -0.217 0.000 1.266 87 W CB 0.420 29.797 29.460 -0.138 0.000 1.172 87 W HN 0.443 nan 8.180 nan 0.000 0.568 88 R N 2.882 122.597 120.500 -1.308 0.000 2.781 88 R HA 0.573 4.912 4.340 -0.001 0.000 0.269 88 R C -1.287 173.998 176.300 -1.692 0.000 1.025 88 R CA -1.048 54.300 56.100 -1.252 0.000 0.914 88 R CB 1.680 31.258 30.300 -1.204 0.000 1.236 88 R HN 0.403 nan 8.270 nan 0.000 0.465 89 T N -0.208 113.757 114.554 -0.982 0.000 3.097 89 T HA 0.409 4.759 4.350 -0.001 0.000 0.332 89 T C -1.757 172.794 174.700 -0.248 0.000 1.269 89 T CA -0.419 61.289 62.100 -0.652 0.000 1.076 89 T CB 1.311 69.811 68.868 -0.614 0.000 1.209 89 T HN 0.171 nan 8.240 nan 0.000 0.474 90 V N 5.995 125.845 119.914 -0.107 0.000 2.349 90 V HA 0.395 4.515 4.120 -0.001 0.000 0.284 90 V C -0.055 176.046 176.094 0.013 0.000 1.014 90 V CA -0.993 61.299 62.300 -0.013 0.000 0.826 90 V CB 1.439 33.288 31.823 0.043 0.000 1.009 90 V HN 0.917 nan 8.190 nan 0.000 0.431 91 D N 4.411 124.820 120.400 0.015 0.000 2.361 91 D HA 0.221 4.860 4.640 -0.001 0.000 0.239 91 D C 0.792 177.102 176.300 0.017 0.000 1.200 91 D CA -0.414 53.605 54.000 0.030 0.000 0.915 91 D CB 0.569 41.389 40.800 0.033 0.000 1.170 91 D HN 0.489 nan 8.370 nan 0.000 0.444 92 R N -0.974 119.546 120.500 0.033 0.000 4.000 92 R HA -0.209 4.130 4.340 -0.001 0.000 0.348 92 R C 1.283 177.541 176.300 -0.071 0.000 1.204 92 R CA 0.212 56.297 56.100 -0.025 0.000 0.987 92 R CB -1.566 28.642 30.300 -0.154 0.000 1.446 92 R HN 0.505 nan 8.270 nan 0.000 0.555 93 L N -0.473 120.772 121.223 0.037 0.000 2.095 93 L HA 0.043 4.382 4.340 -0.001 0.000 0.204 93 L C 1.095 178.018 176.870 0.088 0.000 1.080 93 L CA 1.152 56.051 54.840 0.099 0.000 0.759 93 L CB 0.059 42.220 42.059 0.170 0.000 0.914 93 L HN 0.146 nan 8.230 nan 0.000 0.439 94 S N -0.307 115.406 115.700 0.023 0.000 2.442 94 S HA 0.588 5.057 4.470 -0.001 0.000 0.297 94 S C 0.084 174.667 174.600 -0.028 0.000 1.131 94 S CA -0.785 57.300 58.200 -0.193 0.000 1.092 94 S CB 1.313 64.418 63.200 -0.157 0.000 0.998 94 S HN 0.250 nan 8.310 nan 0.000 0.478 95 A N 3.176 125.934 122.820 -0.103 0.000 2.366 95 A HA 0.507 4.826 4.320 -0.001 0.000 0.250 95 A C 1.230 178.725 177.584 -0.150 0.000 1.099 95 A CA 0.382 52.351 52.037 -0.113 0.000 0.794 95 A CB -0.032 18.886 19.000 -0.137 0.000 1.056 95 A HN 1.233 nan 8.150 nan 0.000 0.499 96 T N -3.558 110.880 114.554 -0.193 0.000 3.186 96 T HA 0.592 4.942 4.350 -0.001 0.000 0.292 96 T C -0.110 174.502 174.700 -0.146 0.000 0.915 96 T CA 0.721 62.738 62.100 -0.138 0.000 0.902 96 T CB -0.443 68.365 68.868 -0.099 0.000 1.192 96 T HN 2.201 nan 8.240 nan 0.000 0.563 97 A N -0.123 122.584 122.820 -0.188 0.000 2.599 97 A HA 0.708 5.027 4.320 -0.001 0.000 0.294 97 A C -1.021 176.465 177.584 -0.164 0.000 1.055 97 A CA -0.813 51.130 52.037 -0.158 0.000 0.683 97 A CB 0.804 19.718 19.000 -0.143 0.000 1.278 97 A HN 0.483 nan 8.150 nan 0.000 0.412 98 c N -0.542 117.987 118.600 -0.119 0.000 3.213 98 c HA 1.088 5.658 4.570 -0.001 0.000 0.319 98 c C 0.551 174.600 174.090 -0.068 0.000 1.386 98 c CA 0.000 56.273 56.329 -0.094 0.000 1.494 98 c CB 1.743 44.202 42.510 -0.085 0.000 1.905 98 c HN 2.156 nan 8.230 nan 0.000 0.456 99 G N -0.640 108.132 108.800 -0.047 0.000 2.387 99 G HA2 0.540 4.499 3.960 -0.001 0.000 0.294 99 G HA3 0.540 4.499 3.960 -0.001 0.000 0.294 99 G C -1.198 173.692 174.900 -0.017 0.000 1.509 99 G CA -0.359 44.721 45.100 -0.033 0.000 0.806 99 G HN 0.889 nan 8.290 nan 0.000 0.546 100 c N 0.000 118.593 118.600 -0.012 0.000 2.653 100 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 100 c CA 0.000 56.328 56.329 -0.002 0.000 1.963 100 c CB 0.000 42.510 42.510 -0.000 0.000 2.134 100 c HN 0.000 nan 8.230 nan 0.000 0.568