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 2hvj_1_C DATA FIRST_RESID 22 DATA SEQUENCE SALHWRAAGA ATVLLVIVLL AGSYLAVLAE RGAPGAQLIT YPRALWWSVE DATA SEQUENCE TATTVGYGDL YPVTLWGRCV AVVVMVAGIT SFGLVTAALA TWFVGREQER DATA SEQUENCE RGH 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.609 174.600 0.014 0.000 1.055 22 S CA 0.000 58.215 58.200 0.026 0.000 1.107 22 S CB 0.000 63.203 63.200 0.005 0.000 0.593 23 A N 3.041 125.866 122.820 0.009 0.000 2.332 23 A HA 0.593 4.913 4.320 -0.000 0.000 0.258 23 A C 1.352 178.803 177.584 -0.221 0.000 1.087 23 A CA -0.363 51.595 52.037 -0.133 0.000 0.802 23 A CB 0.131 18.943 19.000 -0.313 0.000 1.042 23 A HN 1.296 nan 8.150 nan 0.000 0.489 24 L N 1.409 122.535 121.223 -0.162 0.000 1.989 24 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 24 L C 2.363 179.142 176.870 -0.152 0.000 1.071 24 L CA 3.228 58.007 54.840 -0.101 0.000 0.749 24 L CB -1.309 40.737 42.059 -0.021 0.000 0.890 24 L HN 0.954 nan 8.230 nan 0.000 0.431 25 H N -3.796 115.142 119.070 -0.221 0.000 2.422 25 H HA -0.186 4.370 4.556 -0.000 0.000 0.298 25 H C 1.848 177.013 175.328 -0.272 0.000 1.098 25 H CA 1.768 57.620 56.048 -0.327 0.000 1.315 25 H CB -1.186 28.258 29.762 -0.530 0.000 1.382 25 H HN 0.532 nan 8.280 nan 0.000 0.523 26 W N 1.490 122.559 121.300 -0.386 0.000 2.453 26 W HA 0.080 4.740 4.660 -0.000 0.000 0.289 26 W C 2.517 178.936 176.519 -0.168 0.000 1.215 26 W CA 0.062 57.251 57.345 -0.260 0.000 1.297 26 W CB 0.122 29.384 29.460 -0.329 0.000 1.113 26 W HN 0.051 nan 8.180 nan 0.000 0.551 27 R N 0.336 120.873 120.500 0.062 0.000 2.075 27 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 27 R C 2.361 178.666 176.300 0.009 0.000 1.126 27 R CA 1.407 57.520 56.100 0.022 0.000 0.963 27 R CB -0.923 29.372 30.300 -0.007 0.000 0.858 27 R HN 0.141 nan 8.270 nan 0.000 0.435 28 A N 1.593 124.411 122.820 -0.003 0.000 1.877 28 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 28 A C 2.435 180.018 177.584 -0.002 0.000 1.186 28 A CA 1.679 53.710 52.037 -0.010 0.000 0.620 28 A CB -0.678 18.311 19.000 -0.019 0.000 0.822 28 A HN 0.384 nan 8.150 nan 0.000 0.443 29 A N -0.489 122.349 122.820 0.031 0.000 1.883 29 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 29 A C 2.425 180.012 177.584 0.005 0.000 1.186 29 A CA 2.147 54.209 52.037 0.040 0.000 0.624 29 A CB -1.429 17.665 19.000 0.157 0.000 0.822 29 A HN 0.759 nan 8.150 nan 0.000 0.444 30 G N -0.855 107.955 108.800 0.017 0.000 2.402 30 G HA2 0.061 4.021 3.960 -0.000 0.000 0.216 30 G HA3 0.061 4.021 3.960 -0.000 0.000 0.216 30 G C 1.735 176.617 174.900 -0.030 0.000 1.162 30 G CA 1.339 46.429 45.100 -0.016 0.000 0.777 30 G HN 0.821 nan 8.290 nan 0.000 0.539 31 A N 1.128 123.934 122.820 -0.024 0.000 1.933 31 A HA 0.302 4.622 4.320 -0.000 0.000 0.218 31 A C 2.766 180.325 177.584 -0.041 0.000 1.175 31 A CA 2.104 54.124 52.037 -0.029 0.000 0.628 31 A CB -0.651 18.335 19.000 -0.023 0.000 0.814 31 A HN 0.731 nan 8.150 nan 0.000 0.444 32 A N -0.949 121.842 122.820 -0.049 0.000 1.969 32 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 32 A C 2.277 179.800 177.584 -0.100 0.000 1.169 32 A CA 2.171 54.165 52.037 -0.072 0.000 0.635 32 A CB -1.076 17.875 19.000 -0.082 0.000 0.810 32 A HN 0.432 nan 8.150 nan 0.000 0.445 33 T N -0.378 114.116 114.554 -0.100 0.000 2.701 33 T HA -0.107 4.243 4.350 -0.000 0.000 0.263 33 T C 1.893 176.544 174.700 -0.081 0.000 1.040 33 T CA 1.563 63.595 62.100 -0.115 0.000 1.147 33 T CB -0.482 68.329 68.868 -0.095 0.000 0.865 33 T HN 0.136 nan 8.240 nan 0.000 0.426 34 V N 1.387 121.266 119.914 -0.059 0.000 2.332 34 V HA -0.120 4.000 4.120 -0.000 0.000 0.248 34 V C 2.440 178.509 176.094 -0.041 0.000 1.055 34 V CA 1.303 63.577 62.300 -0.044 0.000 1.038 34 V CB -0.656 31.145 31.823 -0.036 0.000 0.651 34 V HN 0.282 nan 8.190 nan 0.000 0.450 35 L N -0.589 120.607 121.223 -0.044 0.000 2.017 35 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 35 L C 2.213 179.058 176.870 -0.040 0.000 1.073 35 L CA 1.853 56.670 54.840 -0.037 0.000 0.745 35 L CB -0.609 41.428 42.059 -0.037 0.000 0.894 35 L HN 0.320 nan 8.230 nan 0.000 0.432 36 L N -1.440 119.745 121.223 -0.063 0.000 2.046 36 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 36 L C 2.348 179.191 176.870 -0.044 0.000 1.077 36 L CA 1.683 56.482 54.840 -0.069 0.000 0.747 36 L CB -0.611 41.371 42.059 -0.129 0.000 0.896 36 L HN 0.082 nan 8.230 nan 0.000 0.432 37 V N -0.081 119.807 119.914 -0.042 0.000 2.332 37 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 37 V C 2.507 178.597 176.094 -0.006 0.000 1.055 37 V CA 2.251 64.540 62.300 -0.019 0.000 1.038 37 V CB -0.545 31.266 31.823 -0.019 0.000 0.651 37 V HN 0.447 nan 8.190 nan 0.000 0.450 38 I N -0.583 119.980 120.570 -0.011 0.000 2.202 38 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 38 I C 2.397 178.521 176.117 0.012 0.000 1.091 38 I CA 1.131 62.428 61.300 -0.004 0.000 1.368 38 I CB -0.402 37.591 38.000 -0.011 0.000 1.058 38 I HN 0.135 nan 8.210 nan 0.000 0.410 39 V N 1.285 121.204 119.914 0.008 0.000 2.332 39 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 39 V C 2.423 178.539 176.094 0.038 0.000 1.055 39 V CA 1.777 64.090 62.300 0.022 0.000 1.038 39 V CB -0.532 31.294 31.823 0.005 0.000 0.651 39 V HN 0.358 nan 8.190 nan 0.000 0.450 40 L N -0.904 120.332 121.223 0.021 0.000 1.989 40 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 40 L C 2.444 179.367 176.870 0.089 0.000 1.071 40 L CA 1.697 56.557 54.840 0.033 0.000 0.749 40 L CB -0.670 41.402 42.059 0.020 0.000 0.890 40 L HN 0.289 nan 8.230 nan 0.000 0.431 41 L N -0.338 120.929 121.223 0.074 0.000 1.989 41 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 41 L C 2.928 179.869 176.870 0.118 0.000 1.071 41 L CA 1.391 56.282 54.840 0.085 0.000 0.749 41 L CB -0.826 41.252 42.059 0.033 0.000 0.890 41 L HN 0.258 nan 8.230 nan 0.000 0.431 42 A N 0.305 123.181 122.820 0.095 0.000 1.908 42 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 42 A C 2.405 180.117 177.584 0.214 0.000 1.181 42 A CA 1.874 53.989 52.037 0.130 0.000 0.627 42 A CB -1.406 17.646 19.000 0.087 0.000 0.818 42 A HN 0.476 nan 8.150 nan 0.000 0.445 43 G N -0.759 108.160 108.800 0.197 0.000 2.440 43 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 43 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 43 G C 1.819 176.943 174.900 0.373 0.000 1.154 43 G CA 1.352 46.615 45.100 0.272 0.000 0.767 43 G HN 0.493 nan 8.290 nan 0.000 0.552 44 S N -0.347 115.562 115.700 0.350 0.000 2.359 44 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 44 S C 1.980 176.827 174.600 0.412 0.000 1.035 44 S CA 1.356 59.794 58.200 0.398 0.000 1.018 44 S CB -0.438 62.968 63.200 0.344 0.000 0.876 44 S HN 0.528 nan 8.310 nan 0.000 0.448 45 Y N 2.120 122.564 120.300 0.239 0.000 2.163 45 Y HA -0.008 4.542 4.550 -0.000 0.000 0.288 45 Y C 1.910 177.936 175.900 0.210 0.000 1.136 45 Y CA 1.215 59.456 58.100 0.236 0.000 1.147 45 Y CB -0.431 38.068 38.460 0.065 0.000 0.987 45 Y HN 0.124 nan 8.280 nan 0.000 0.509 46 L N -0.383 120.972 121.223 0.221 0.000 2.131 46 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 46 L C 2.736 179.633 176.870 0.045 0.000 1.092 46 L CA 1.040 55.936 54.840 0.093 0.000 0.759 46 L CB -0.982 41.174 42.059 0.162 0.000 0.903 46 L HN 0.323 nan 8.230 nan 0.000 0.435 47 A N -0.175 122.697 122.820 0.086 0.000 1.902 47 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 47 A C 2.354 179.869 177.584 -0.115 0.000 1.181 47 A CA 1.694 53.705 52.037 -0.043 0.000 0.623 47 A CB -0.784 18.120 19.000 -0.160 0.000 0.818 47 A HN 0.171 nan 8.150 nan 0.000 0.443 48 V N -0.383 119.474 119.914 -0.095 0.000 2.343 48 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 48 V C 2.494 178.487 176.094 -0.169 0.000 1.051 48 V CA 1.964 64.155 62.300 -0.182 0.000 1.036 48 V CB -0.738 30.907 31.823 -0.296 0.000 0.654 48 V HN 0.571 nan 8.190 nan 0.000 0.451 49 L N 0.444 121.562 121.223 -0.174 0.000 2.131 49 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 49 L C 2.315 179.130 176.870 -0.093 0.000 1.092 49 L CA 2.229 56.967 54.840 -0.171 0.000 0.759 49 L CB -0.663 41.244 42.059 -0.254 0.000 0.903 49 L HN 0.238 nan 8.230 nan 0.000 0.435 50 A N -1.527 121.259 122.820 -0.056 0.000 1.975 50 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 50 A C 2.119 179.701 177.584 -0.003 0.000 1.170 50 A CA 0.960 53.008 52.037 0.019 0.000 0.656 50 A CB -0.267 18.792 19.000 0.098 0.000 0.821 50 A HN 0.430 nan 8.150 nan 0.000 0.449 51 E N 0.260 120.418 120.200 -0.069 0.000 2.140 51 E HA 0.018 4.368 4.350 -0.000 0.000 0.191 51 E C 0.441 176.989 176.600 -0.086 0.000 0.973 51 E CA 0.083 56.428 56.400 -0.092 0.000 0.829 51 E CB -0.147 29.456 29.700 -0.161 0.000 0.781 51 E HN 0.463 nan 8.360 nan 0.000 0.466 52 R N 0.279 120.719 120.500 -0.099 0.000 2.484 52 R HA 0.162 4.502 4.340 -0.000 0.000 0.293 52 R C 0.913 177.179 176.300 -0.056 0.000 1.023 52 R CA 0.990 57.037 56.100 -0.089 0.000 1.037 52 R CB 0.233 30.472 30.300 -0.102 0.000 0.951 52 R HN 0.344 nan 8.270 nan 0.000 0.418 53 G N 1.011 109.783 108.800 -0.046 0.000 2.211 53 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.201 53 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.201 53 G C -0.141 174.746 174.900 -0.022 0.000 0.997 53 G CA -0.169 44.915 45.100 -0.028 0.000 0.652 53 G HN 0.802 nan 8.290 nan 0.000 0.500 54 A N 1.184 123.985 122.820 -0.032 0.000 2.256 54 A HA 0.776 5.096 4.320 -0.000 0.000 0.317 54 A C -2.182 175.382 177.584 -0.034 0.000 1.318 54 A CA -1.349 50.672 52.037 -0.027 0.000 0.894 54 A CB 0.758 19.741 19.000 -0.028 0.000 1.165 54 A HN 0.080 nan 8.150 nan 0.000 0.525 55 P HA 0.231 nan 4.420 nan 0.000 0.261 55 P C 1.165 178.448 177.300 -0.029 0.000 1.183 55 P CA 2.018 65.103 63.100 -0.026 0.000 0.761 55 P CB 0.640 32.330 31.700 -0.016 0.000 0.785 56 G N 2.044 110.822 108.800 -0.037 0.000 2.199 56 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.254 56 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.254 56 G C 0.476 175.334 174.900 -0.070 0.000 0.982 56 G CA -0.038 45.036 45.100 -0.042 0.000 0.632 56 G HN 0.862 nan 8.290 nan 0.000 0.529 57 A N -0.238 122.535 122.820 -0.080 0.000 2.462 57 A HA 0.637 4.957 4.320 -0.000 0.000 0.243 57 A C 1.023 178.523 177.584 -0.141 0.000 1.076 57 A CA 1.273 53.238 52.037 -0.119 0.000 0.773 57 A CB 0.328 19.262 19.000 -0.111 0.000 1.010 57 A HN 0.510 nan 8.150 nan 0.000 0.493 58 Q N 0.505 120.188 119.800 -0.194 0.000 2.214 58 Q HA 0.160 4.500 4.340 -0.000 0.000 0.229 58 Q C -0.352 175.533 176.000 -0.191 0.000 0.835 58 Q CA -0.216 55.480 55.803 -0.179 0.000 0.953 58 Q CB 0.449 29.069 28.738 -0.197 0.000 1.131 58 Q HN 0.571 nan 8.270 nan 0.000 0.501 59 L N 2.302 123.372 121.223 -0.255 0.000 2.796 59 L HA 0.201 4.541 4.340 -0.000 0.000 0.235 59 L C 0.583 177.308 176.870 -0.241 0.000 1.344 59 L CA 0.442 55.103 54.840 -0.298 0.000 1.245 59 L CB -0.139 41.614 42.059 -0.510 0.000 1.556 59 L HN 0.212 nan 8.230 nan 0.000 0.423 60 I N -2.781 117.672 120.570 -0.196 0.000 4.025 60 I HA 0.324 4.494 4.170 -0.000 0.000 0.336 60 I C -0.083 175.871 176.117 -0.272 0.000 1.390 60 I CA -0.121 61.051 61.300 -0.213 0.000 1.099 60 I CB 0.074 37.976 38.000 -0.164 0.000 1.049 60 I HN 0.264 nan 8.210 nan 0.000 0.394 61 T N -3.605 110.797 114.554 -0.254 0.000 2.900 61 T HA 0.450 4.800 4.350 -0.000 0.000 0.295 61 T C 0.266 174.820 174.700 -0.243 0.000 1.044 61 T CA -0.533 61.385 62.100 -0.304 0.000 0.995 61 T CB 1.552 70.345 68.868 -0.125 0.000 1.072 61 T HN 0.139 nan 8.240 nan 0.000 0.473 62 Y N 0.784 121.124 120.300 0.066 0.000 2.145 62 Y HA 0.030 4.580 4.550 -0.000 0.000 0.286 62 Y C -0.650 175.329 175.900 0.132 0.000 1.145 62 Y CA 1.039 59.203 58.100 0.106 0.000 1.148 62 Y CB -1.964 36.566 38.460 0.117 0.000 0.981 62 Y HN 0.500 nan 8.280 nan 0.000 0.507 63 P HA -0.241 nan 4.420 nan 0.000 0.215 63 P C 1.109 178.549 177.300 0.233 0.000 1.157 63 P CA 2.394 65.615 63.100 0.202 0.000 0.874 63 P CB -0.131 31.649 31.700 0.134 0.000 0.790 64 R N -0.701 119.921 120.500 0.205 0.000 2.153 64 R HA 0.161 4.501 4.340 -0.000 0.000 0.218 64 R C 2.090 178.603 176.300 0.356 0.000 1.072 64 R CA 1.224 57.498 56.100 0.291 0.000 0.990 64 R CB -1.249 29.173 30.300 0.204 0.000 0.889 64 R HN 0.010 nan 8.270 nan 0.000 0.452 65 A N 2.109 125.091 122.820 0.270 0.000 1.902 65 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 65 A C 2.161 180.033 177.584 0.479 0.000 1.181 65 A CA 1.186 53.423 52.037 0.333 0.000 0.623 65 A CB -0.444 18.694 19.000 0.230 0.000 0.818 65 A HN 0.326 nan 8.150 nan 0.000 0.443 66 L N -0.758 120.693 121.223 0.380 0.000 2.046 66 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 66 L C 2.298 179.364 176.870 0.327 0.000 1.077 66 L CA 2.153 57.186 54.840 0.321 0.000 0.747 66 L CB -0.638 41.583 42.059 0.270 0.000 0.896 66 L HN 0.717 nan 8.230 nan 0.000 0.432 67 W N -0.947 120.467 121.300 0.190 0.000 2.363 67 W HA -0.280 4.380 4.660 -0.000 0.000 0.296 67 W C 2.143 178.771 176.519 0.181 0.000 1.212 67 W CA 1.119 58.561 57.345 0.161 0.000 1.260 67 W CB -0.648 28.907 29.460 0.158 0.000 1.131 67 W HN 0.491 nan 8.180 nan 0.000 0.530 68 W N 2.827 124.103 121.300 -0.040 0.000 2.358 68 W HA -0.238 4.422 4.660 -0.000 0.000 0.303 68 W C 2.843 179.275 176.519 -0.145 0.000 1.208 68 W CA 3.521 60.767 57.345 -0.166 0.000 1.274 68 W CB -0.790 28.661 29.460 -0.015 0.000 1.138 68 W HN -0.076 nan 8.180 nan 0.000 0.515 69 S N -0.154 115.340 115.700 -0.342 0.000 2.383 69 S HA -0.194 4.276 4.470 -0.000 0.000 0.227 69 S C 1.797 176.131 174.600 -0.442 0.000 1.026 69 S CA 1.530 59.347 58.200 -0.638 0.000 0.981 69 S CB -1.034 62.068 63.200 -0.163 0.000 0.818 69 S HN 0.132 nan 8.310 nan 0.000 0.472 70 V N 3.527 123.284 119.914 -0.262 0.000 2.427 70 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 70 V C 2.835 178.712 176.094 -0.362 0.000 1.051 70 V CA 2.049 64.230 62.300 -0.199 0.000 1.048 70 V CB -0.843 30.959 31.823 -0.036 0.000 0.666 70 V HN 0.827 nan 8.190 nan 0.000 0.456 71 E N -0.756 119.081 120.200 -0.605 0.000 2.435 71 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 71 E C 1.763 178.050 176.600 -0.522 0.000 1.029 71 E CA 1.246 57.254 56.400 -0.655 0.000 0.865 71 E CB -0.148 29.008 29.700 -0.907 0.000 0.833 71 E HN 0.513 nan 8.360 nan 0.000 0.510 72 T N 0.693 114.891 114.554 -0.592 0.000 2.939 72 T HA 0.150 4.500 4.350 -0.000 0.000 0.254 72 T C 1.955 176.461 174.700 -0.324 0.000 1.041 72 T CA 0.854 62.643 62.100 -0.518 0.000 1.142 72 T CB 0.051 68.423 68.868 -0.828 0.000 0.874 72 T HN 0.347 nan 8.240 nan 0.000 0.452 73 A N 1.897 124.550 122.820 -0.278 0.000 1.969 73 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 73 A C 2.472 180.036 177.584 -0.035 0.000 1.169 73 A CA 1.973 53.948 52.037 -0.104 0.000 0.635 73 A CB -0.937 18.040 19.000 -0.039 0.000 0.810 73 A HN 0.595 nan 8.150 nan 0.000 0.445 74 T N -3.752 110.718 114.554 -0.140 0.000 3.065 74 T HA 0.102 4.452 4.350 -0.000 0.000 0.252 74 T C 1.063 175.600 174.700 -0.272 0.000 1.099 74 T CA 1.449 63.402 62.100 -0.245 0.000 1.063 74 T CB -0.763 67.941 68.868 -0.274 0.000 0.948 74 T HN 1.431 nan 8.240 nan 0.000 0.506 75 T N -0.879 113.526 114.554 -0.247 0.000 4.386 75 T HA -0.260 4.090 4.350 -0.000 0.000 0.320 75 T C 1.029 175.569 174.700 -0.265 0.000 0.916 75 T CA 0.615 62.581 62.100 -0.223 0.000 2.028 75 T CB -2.842 65.930 68.868 -0.160 0.000 1.935 75 T HN 0.398 nan 8.240 nan 0.000 0.894 76 V N 1.429 121.124 119.914 -0.365 0.000 2.546 76 V HA 0.171 4.291 4.120 -0.000 0.000 0.254 76 V C 2.063 177.887 176.094 -0.450 0.000 1.076 76 V CA 2.520 64.543 62.300 -0.462 0.000 1.087 76 V CB -1.304 30.090 31.823 -0.714 0.000 0.674 76 V HN 2.333 nan 8.190 nan 0.000 0.470 77 G N -1.126 107.460 108.800 -0.357 0.000 2.381 77 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.281 77 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.281 77 G C 0.020 174.892 174.900 -0.047 0.000 0.984 77 G CA 0.704 45.702 45.100 -0.171 0.000 1.339 77 G HN 0.612 nan 8.290 nan 0.000 0.485 78 Y N -0.160 120.154 120.300 0.022 0.000 2.503 78 Y HA 0.280 4.829 4.550 -0.000 0.000 0.277 78 Y C 2.435 178.398 175.900 0.106 0.000 1.102 78 Y CA 0.112 58.258 58.100 0.076 0.000 1.261 78 Y CB 0.663 39.197 38.460 0.123 0.000 1.096 78 Y HN 1.161 nan 8.280 nan 0.000 0.546 79 G N 1.322 110.288 108.800 0.277 0.000 2.143 79 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.248 79 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.248 79 G C 0.504 175.593 174.900 0.315 0.000 0.991 79 G CA 0.699 45.966 45.100 0.278 0.000 0.689 79 G HN 0.556 nan 8.290 nan 0.000 0.522 80 D N -0.525 120.055 120.400 0.299 0.000 2.346 80 D HA 0.188 4.828 4.640 -0.000 0.000 0.206 80 D C 0.988 177.379 176.300 0.152 0.000 1.001 80 D CA 0.414 54.551 54.000 0.228 0.000 0.871 80 D CB 0.336 41.291 40.800 0.257 0.000 0.943 80 D HN 0.505 nan 8.370 nan 0.000 0.518 81 L N 0.249 121.589 121.223 0.195 0.000 2.513 81 L HA 0.448 4.788 4.340 -0.000 0.000 0.261 81 L C -1.641 175.325 176.870 0.160 0.000 0.945 81 L CA -1.288 53.577 54.840 0.041 0.000 0.848 81 L CB 2.136 44.286 42.059 0.153 0.000 1.334 81 L HN 0.012 nan 8.230 nan 0.000 0.407 82 Y N 1.766 122.064 120.300 -0.004 0.000 2.604 82 Y HA 0.714 5.264 4.550 -0.000 0.000 0.331 82 Y C -3.079 172.722 175.900 -0.165 0.000 1.158 82 Y CA -2.475 55.627 58.100 0.004 0.000 1.056 82 Y CB 0.647 39.173 38.460 0.111 0.000 1.330 82 Y HN 0.267 nan 8.280 nan 0.000 0.457 83 P HA 0.208 nan 4.420 nan 0.000 0.275 83 P C 0.346 177.702 177.300 0.094 0.000 1.228 83 P CA -0.192 62.865 63.100 -0.071 0.000 0.786 83 P CB 2.423 34.079 31.700 -0.073 0.000 0.927 84 V N -0.971 118.953 119.914 0.017 0.000 3.604 84 V HA 0.156 4.276 4.120 -0.000 0.000 0.277 84 V C 0.829 176.929 176.094 0.010 0.000 1.399 84 V CA 0.828 63.159 62.300 0.051 0.000 1.034 84 V CB -0.437 31.406 31.823 0.034 0.000 0.824 84 V HN 0.665 nan 8.190 nan 0.000 0.439 85 T N -1.994 112.555 114.554 -0.009 0.000 2.912 85 T HA 0.512 4.862 4.350 -0.000 0.000 0.280 85 T C 0.844 175.519 174.700 -0.042 0.000 0.989 85 T CA 0.178 62.269 62.100 -0.016 0.000 0.995 85 T CB 2.054 70.930 68.868 0.014 0.000 1.077 85 T HN 0.178 nan 8.240 nan 0.000 0.531 86 L N -0.128 121.024 121.223 -0.118 0.000 2.056 86 L HA 0.229 4.569 4.340 -0.000 0.000 0.207 86 L C 2.089 178.777 176.870 -0.304 0.000 1.078 86 L CA 1.352 56.035 54.840 -0.261 0.000 0.749 86 L CB -1.042 40.761 42.059 -0.427 0.000 0.901 86 L HN 0.843 nan 8.230 nan 0.000 0.433 87 W N -0.438 120.868 121.300 0.009 0.000 2.436 87 W HA 0.078 4.738 4.660 -0.000 0.000 0.284 87 W C 2.411 178.945 176.519 0.025 0.000 1.225 87 W CA 0.744 58.099 57.345 0.017 0.000 1.271 87 W CB -0.594 28.870 29.460 0.008 0.000 1.114 87 W HN 0.277 nan 8.180 nan 0.000 0.559 88 G N 0.558 109.465 108.800 0.179 0.000 2.418 88 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 88 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 88 G C 1.481 176.461 174.900 0.132 0.000 1.158 88 G CA 0.768 45.925 45.100 0.096 0.000 0.771 88 G HN 0.157 nan 8.290 nan 0.000 0.545 89 R N -0.721 119.831 120.500 0.087 0.000 2.081 89 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 89 R C 2.678 179.046 176.300 0.112 0.000 1.131 89 R CA 1.232 57.390 56.100 0.097 0.000 0.960 89 R CB -0.673 29.642 30.300 0.026 0.000 0.856 89 R HN 0.372 nan 8.270 nan 0.000 0.436 90 C N -0.155 119.201 119.300 0.093 0.000 2.429 90 C HA -0.076 4.384 4.460 -0.000 0.000 0.277 90 C C 2.651 177.761 174.990 0.200 0.000 1.262 90 C CA 0.581 59.677 59.018 0.131 0.000 1.733 90 C CB -0.575 27.279 27.740 0.190 0.000 2.010 90 C HN 0.313 nan 8.230 nan 0.000 0.483 91 V N 1.277 121.344 119.914 0.255 0.000 2.343 91 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 91 V C 2.679 178.947 176.094 0.289 0.000 1.051 91 V CA 2.169 64.632 62.300 0.271 0.000 1.036 91 V CB -1.242 30.762 31.823 0.302 0.000 0.654 91 V HN 0.611 nan 8.190 nan 0.000 0.451 92 A N -0.273 122.756 122.820 0.347 0.000 1.940 92 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 92 A C 2.391 180.063 177.584 0.146 0.000 1.176 92 A CA 2.108 54.354 52.037 0.348 0.000 0.631 92 A CB -0.627 18.625 19.000 0.420 0.000 0.814 92 A HN 0.354 nan 8.150 nan 0.000 0.446 93 V N -0.525 119.463 119.914 0.123 0.000 2.358 93 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 93 V C 2.564 178.691 176.094 0.055 0.000 1.047 93 V CA 1.839 64.181 62.300 0.069 0.000 1.035 93 V CB -0.649 31.210 31.823 0.060 0.000 0.658 93 V HN 0.374 nan 8.190 nan 0.000 0.452 94 V N -0.249 119.713 119.914 0.078 0.000 2.332 94 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 94 V C 2.402 178.515 176.094 0.032 0.000 1.055 94 V CA 1.958 64.296 62.300 0.062 0.000 1.038 94 V CB -0.417 31.459 31.823 0.088 0.000 0.651 94 V HN 0.411 nan 8.190 nan 0.000 0.450 95 V N -0.753 119.173 119.914 0.019 0.000 2.358 95 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 95 V C 2.327 178.381 176.094 -0.067 0.000 1.047 95 V CA 2.240 64.510 62.300 -0.049 0.000 1.035 95 V CB -0.520 31.211 31.823 -0.153 0.000 0.658 95 V HN 0.440 nan 8.190 nan 0.000 0.452 96 M N -0.496 119.068 119.600 -0.061 0.000 2.082 96 M HA -0.198 4.282 4.480 -0.000 0.000 0.258 96 M C 2.231 178.520 176.300 -0.018 0.000 1.071 96 M CA 1.976 57.244 55.300 -0.053 0.000 1.103 96 M CB -0.667 31.913 32.600 -0.033 0.000 1.307 96 M HN 0.216 nan 8.290 nan 0.000 0.409 97 V N 0.379 120.292 119.914 -0.002 0.000 2.332 97 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 97 V C 2.618 178.718 176.094 0.009 0.000 1.055 97 V CA 2.025 64.329 62.300 0.007 0.000 1.038 97 V CB -1.374 30.456 31.823 0.013 0.000 0.651 97 V HN 0.562 nan 8.190 nan 0.000 0.450 98 A N 0.499 123.320 122.820 0.003 0.000 1.902 98 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 98 A C 2.418 180.001 177.584 -0.001 0.000 1.181 98 A CA 2.062 54.096 52.037 -0.006 0.000 0.623 98 A CB -1.246 17.747 19.000 -0.012 0.000 0.818 98 A HN 0.524 nan 8.150 nan 0.000 0.443 99 G N 0.013 108.825 108.800 0.020 0.000 2.433 99 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 99 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 99 G C 1.537 176.563 174.900 0.210 0.000 1.186 99 G CA 1.105 46.270 45.100 0.108 0.000 0.779 99 G HN 0.457 nan 8.290 nan 0.000 0.543 100 I N 0.771 121.410 120.570 0.116 0.000 2.208 100 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 100 I C 3.009 179.188 176.117 0.105 0.000 1.097 100 I CA 1.520 62.884 61.300 0.107 0.000 1.363 100 I CB -0.462 37.559 38.000 0.036 0.000 1.051 100 I HN 0.108 nan 8.210 nan 0.000 0.413 101 T N -0.064 114.524 114.554 0.056 0.000 2.708 101 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 101 T C 2.140 176.848 174.700 0.014 0.000 1.037 101 T CA 1.848 63.965 62.100 0.028 0.000 1.146 101 T CB -0.137 68.735 68.868 0.007 0.000 0.865 101 T HN 0.303 nan 8.240 nan 0.000 0.435 102 S N 0.914 116.599 115.700 -0.024 0.000 2.356 102 S HA -0.024 4.446 4.470 -0.000 0.000 0.223 102 S C 1.703 176.223 174.600 -0.134 0.000 1.032 102 S CA 1.121 59.246 58.200 -0.125 0.000 1.005 102 S CB -0.548 62.499 63.200 -0.255 0.000 0.867 102 S HN 0.467 nan 8.310 nan 0.000 0.449 103 F N 1.649 121.589 119.950 -0.016 0.000 2.293 103 F HA 0.030 4.557 4.527 -0.000 0.000 0.300 103 F C 2.502 178.297 175.800 -0.008 0.000 1.086 103 F CA 0.731 58.724 58.000 -0.011 0.000 1.375 103 F CB -0.540 38.449 39.000 -0.019 0.000 1.045 103 F HN 0.311 nan 8.300 nan 0.000 0.516 104 G N -0.345 108.545 108.800 0.149 0.000 2.430 104 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 104 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 104 G C 1.625 176.548 174.900 0.038 0.000 1.146 104 G CA 0.308 45.456 45.100 0.081 0.000 0.793 104 G HN 0.379 nan 8.290 nan 0.000 0.537 105 L N 0.583 121.816 121.223 0.016 0.000 2.093 105 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 105 L C 2.753 179.617 176.870 -0.011 0.000 1.085 105 L CA 0.859 55.692 54.840 -0.011 0.000 0.755 105 L CB -0.093 41.950 42.059 -0.026 0.000 0.904 105 L HN 0.069 nan 8.230 nan 0.000 0.435 106 V N -0.366 119.554 119.914 0.009 0.000 2.407 106 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 106 V C 2.541 178.652 176.094 0.029 0.000 1.055 106 V CA 2.262 64.583 62.300 0.034 0.000 1.049 106 V CB -0.699 31.159 31.823 0.057 0.000 0.662 106 V HN 0.530 nan 8.190 nan 0.000 0.455 107 T N 0.361 114.939 114.554 0.040 0.000 2.720 107 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 107 T C 2.027 176.707 174.700 -0.033 0.000 1.037 107 T CA 1.737 63.851 62.100 0.023 0.000 1.144 107 T CB -0.394 68.499 68.868 0.042 0.000 0.864 107 T HN 0.582 nan 8.240 nan 0.000 0.444 108 A N 1.112 123.907 122.820 -0.042 0.000 1.972 108 A HA 0.199 4.519 4.320 -0.000 0.000 0.219 108 A C 2.558 180.044 177.584 -0.164 0.000 1.169 108 A CA 1.725 53.713 52.037 -0.082 0.000 0.635 108 A CB -0.873 18.090 19.000 -0.062 0.000 0.810 108 A HN 0.510 nan 8.150 nan 0.000 0.446 109 A N -0.611 122.108 122.820 -0.167 0.000 2.014 109 A HA 0.129 4.449 4.320 -0.000 0.000 0.218 109 A C 2.060 179.399 177.584 -0.409 0.000 1.163 109 A CA 1.159 53.004 52.037 -0.319 0.000 0.652 109 A CB -0.408 18.456 19.000 -0.226 0.000 0.808 109 A HN 0.457 nan 8.150 nan 0.000 0.449 110 L N -1.145 119.944 121.223 -0.223 0.000 2.179 110 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 110 L C 2.972 179.554 176.870 -0.480 0.000 1.096 110 L CA 0.758 55.428 54.840 -0.284 0.000 0.779 110 L CB -0.351 41.560 42.059 -0.247 0.000 0.922 110 L HN 0.412 nan 8.230 nan 0.000 0.443 111 A N -0.300 122.357 122.820 -0.272 0.000 1.898 111 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 111 A C 2.333 179.832 177.584 -0.143 0.000 1.181 111 A CA 2.074 54.029 52.037 -0.138 0.000 0.620 111 A CB -0.779 18.181 19.000 -0.066 0.000 0.819 111 A HN 0.336 nan 8.150 nan 0.000 0.442 112 T N -1.538 112.843 114.554 -0.289 0.000 2.788 112 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 112 T C 1.478 176.007 174.700 -0.286 0.000 1.044 112 T CA 1.429 63.284 62.100 -0.407 0.000 1.139 112 T CB -0.290 68.064 68.868 -0.857 0.000 0.867 112 T HN 0.721 nan 8.240 nan 0.000 0.454 113 W N 1.654 122.679 121.300 -0.459 0.000 2.380 113 W HA -0.022 4.638 4.660 -0.000 0.000 0.317 113 W C 1.558 178.144 176.519 0.111 0.000 1.196 113 W CA 0.423 57.700 57.345 -0.114 0.000 1.307 113 W CB -0.895 28.579 29.460 0.025 0.000 1.157 113 W HN 0.141 nan 8.180 nan 0.000 0.483 114 F N 0.299 120.237 119.950 -0.021 0.000 2.161 114 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 114 F C 2.398 178.119 175.800 -0.132 0.000 1.089 114 F CA 1.346 59.234 58.000 -0.188 0.000 1.282 114 F CB -1.654 37.291 39.000 -0.092 0.000 1.010 114 F HN -0.249 nan 8.300 nan 0.000 0.485 115 V N -0.240 119.740 119.914 0.110 0.000 2.453 115 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 115 V C 2.649 178.759 176.094 0.026 0.000 1.048 115 V CA 1.845 64.171 62.300 0.043 0.000 1.049 115 V CB -1.339 30.489 31.823 0.009 0.000 0.672 115 V HN 0.422 nan 8.190 nan 0.000 0.457 116 G N -0.682 108.135 108.800 0.028 0.000 2.402 116 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 116 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 116 G C 1.743 176.667 174.900 0.041 0.000 1.162 116 G CA 0.641 45.771 45.100 0.050 0.000 0.777 116 G HN 0.397 nan 8.290 nan 0.000 0.539 117 R N -0.009 120.492 120.500 0.000 0.000 2.193 117 R HA 0.042 4.382 4.340 -0.000 0.000 0.213 117 R C 2.319 178.586 176.300 -0.055 0.000 1.055 117 R CA 1.071 57.147 56.100 -0.039 0.000 0.995 117 R CB -0.009 30.209 30.300 -0.137 0.000 0.893 117 R HN 0.395 nan 8.270 nan 0.000 0.459 118 E N 0.417 120.588 120.200 -0.049 0.000 2.152 118 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 118 E C 1.744 178.333 176.600 -0.020 0.000 0.983 118 E CA 1.270 57.641 56.400 -0.049 0.000 0.818 118 E CB 0.056 29.733 29.700 -0.038 0.000 0.758 118 E HN 0.285 nan 8.360 nan 0.000 0.467 119 Q N -0.066 119.744 119.800 0.016 0.000 2.119 119 Q HA -0.185 4.155 4.340 -0.000 0.000 0.201 119 Q C 1.817 177.808 176.000 -0.015 0.000 0.972 119 Q CA 1.612 57.455 55.803 0.066 0.000 0.847 119 Q CB 0.047 28.847 28.738 0.103 0.000 0.903 119 Q HN 0.408 nan 8.270 nan 0.000 0.433 120 E N 0.084 120.270 120.200 -0.023 0.000 2.047 120 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 120 E C 1.792 178.335 176.600 -0.095 0.000 0.987 120 E CA 0.722 57.093 56.400 -0.048 0.000 0.799 120 E CB -0.134 29.559 29.700 -0.011 0.000 0.752 120 E HN 0.166 nan 8.360 nan 0.000 0.449 121 R N 0.971 121.423 120.500 -0.080 0.000 2.421 121 R HA -0.084 4.256 4.340 -0.000 0.000 0.208 121 R C 0.992 177.224 176.300 -0.114 0.000 1.103 121 R CA 0.727 56.775 56.100 -0.085 0.000 1.065 121 R CB 0.094 30.349 30.300 -0.075 0.000 0.839 121 R HN 0.024 nan 8.270 nan 0.000 0.480 122 R N -2.002 118.384 120.500 -0.190 0.000 2.549 122 R HA 0.205 4.545 4.340 -0.000 0.000 0.344 122 R C 0.702 176.653 176.300 -0.581 0.000 0.979 122 R CA 0.308 56.232 56.100 -0.293 0.000 1.140 122 R CB 1.569 31.740 30.300 -0.214 0.000 1.377 122 R HN 0.364 nan 8.270 nan 0.000 0.541 123 G N 1.118 109.666 108.800 -0.421 0.000 4.024 123 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.206 123 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.206 123 G C 0.161 174.904 174.900 -0.261 0.000 1.608 123 G CA -0.049 44.847 45.100 -0.341 0.000 1.221 123 G HN 0.342 nan 8.290 nan 0.000 0.623 124 H N 0.000 119.073 119.070 0.005 0.000 2.539 124 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 124 H CA 0.000 56.053 56.048 0.008 0.000 1.023 124 H CB 0.000 29.765 29.762 0.005 0.000 1.292 124 H HN 0.000 nan 8.280 nan 0.000 0.496