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 1r3l_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 0.000 174.612 174.600 0.019 0.000 1.055 22 S CA 0.000 58.210 58.200 0.017 0.000 1.107 22 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 23 A N 1.224 124.061 122.820 0.029 0.000 2.322 23 A HA 0.710 5.030 4.320 -0.000 0.000 0.269 23 A C 1.390 178.828 177.584 -0.243 0.000 1.094 23 A CA 0.041 52.003 52.037 -0.125 0.000 0.807 23 A CB 0.194 19.037 19.000 -0.262 0.000 1.047 23 A HN 2.026 nan 8.150 nan 0.000 0.487 24 L N 1.645 122.765 121.223 -0.173 0.000 1.963 24 L HA -0.297 4.043 4.340 -0.000 0.000 0.220 24 L C 2.483 179.255 176.870 -0.163 0.000 1.076 24 L CA 3.415 58.189 54.840 -0.110 0.000 0.772 24 L CB -1.361 40.683 42.059 -0.025 0.000 0.892 24 L HN 0.991 nan 8.230 nan 0.000 0.435 25 H N -3.577 115.399 119.070 -0.157 0.000 2.431 25 H HA -0.247 4.309 4.556 -0.000 0.000 0.297 25 H C 1.881 177.108 175.328 -0.169 0.000 1.115 25 H CA 1.994 57.895 56.048 -0.246 0.000 1.277 25 H CB -1.394 28.103 29.762 -0.443 0.000 1.372 25 H HN 0.593 nan 8.280 nan 0.000 0.516 26 W N 0.809 121.837 121.300 -0.453 0.000 2.467 26 W HA 0.032 4.692 4.660 -0.000 0.000 0.275 26 W C 3.035 179.446 176.519 -0.179 0.000 1.239 26 W CA 0.785 57.962 57.345 -0.279 0.000 1.266 26 W CB 0.100 29.343 29.460 -0.361 0.000 1.112 26 W HN 0.378 nan 8.180 nan 0.000 0.576 27 R N 0.528 121.059 120.500 0.051 0.000 2.075 27 R HA 0.097 4.437 4.340 -0.000 0.000 0.226 27 R C 1.918 178.225 176.300 0.011 0.000 1.114 27 R CA 1.559 57.669 56.100 0.017 0.000 0.972 27 R CB -1.575 28.718 30.300 -0.012 0.000 0.869 27 R HN 0.195 nan 8.270 nan 0.000 0.437 28 A N 0.998 123.820 122.820 0.004 0.000 1.933 28 A HA 0.223 4.543 4.320 -0.000 0.000 0.218 28 A C 2.779 180.367 177.584 0.007 0.000 1.175 28 A CA 1.879 53.915 52.037 -0.001 0.000 0.628 28 A CB -0.820 18.177 19.000 -0.006 0.000 0.814 28 A HN 0.907 nan 8.150 nan 0.000 0.444 29 A N -0.277 122.570 122.820 0.044 0.000 1.841 29 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 29 A C 2.506 180.096 177.584 0.010 0.000 1.199 29 A CA 2.107 54.176 52.037 0.054 0.000 0.621 29 A CB -1.617 17.488 19.000 0.175 0.000 0.835 29 A HN 0.812 nan 8.150 nan 0.000 0.445 30 G N -0.639 108.171 108.800 0.017 0.000 2.469 30 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.219 30 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.219 30 G C 1.774 176.656 174.900 -0.030 0.000 1.150 30 G CA 1.914 47.003 45.100 -0.018 0.000 0.763 30 G HN 0.904 nan 8.290 nan 0.000 0.561 31 A N 1.365 124.172 122.820 -0.022 0.000 1.873 31 A HA 0.123 4.443 4.320 -0.000 0.000 0.218 31 A C 2.876 180.436 177.584 -0.040 0.000 1.193 31 A CA 2.788 54.808 52.037 -0.027 0.000 0.629 31 A CB -1.067 17.921 19.000 -0.020 0.000 0.826 31 A HN 0.999 nan 8.150 nan 0.000 0.447 32 A N -1.384 121.407 122.820 -0.048 0.000 1.978 32 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 32 A C 2.270 179.791 177.584 -0.104 0.000 1.170 32 A CA 2.344 54.337 52.037 -0.074 0.000 0.636 32 A CB -1.227 17.723 19.000 -0.083 0.000 0.810 32 A HN 0.471 nan 8.150 nan 0.000 0.448 33 T N -0.631 113.864 114.554 -0.099 0.000 2.821 33 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 33 T C 1.865 176.519 174.700 -0.078 0.000 1.046 33 T CA 1.465 63.499 62.100 -0.111 0.000 1.139 33 T CB -0.281 68.536 68.868 -0.086 0.000 0.871 33 T HN 0.176 nan 8.240 nan 0.000 0.454 34 V N 1.314 121.194 119.914 -0.057 0.000 2.323 34 V HA -0.061 4.059 4.120 -0.000 0.000 0.244 34 V C 2.376 178.446 176.094 -0.039 0.000 1.041 34 V CA 1.152 63.427 62.300 -0.042 0.000 1.025 34 V CB -0.599 31.204 31.823 -0.034 0.000 0.656 34 V HN 0.306 nan 8.190 nan 0.000 0.451 35 L N -0.196 121.002 121.223 -0.042 0.000 2.042 35 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 35 L C 2.199 179.045 176.870 -0.040 0.000 1.076 35 L CA 1.902 56.721 54.840 -0.035 0.000 0.749 35 L CB -0.654 41.385 42.059 -0.035 0.000 0.893 35 L HN 0.331 nan 8.230 nan 0.000 0.432 36 L N -1.450 119.733 121.223 -0.066 0.000 2.046 36 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 36 L C 2.322 179.165 176.870 -0.045 0.000 1.077 36 L CA 1.738 56.532 54.840 -0.077 0.000 0.747 36 L CB -0.639 41.329 42.059 -0.153 0.000 0.896 36 L HN 0.083 nan 8.230 nan 0.000 0.432 37 V N -0.096 119.794 119.914 -0.040 0.000 2.407 37 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 37 V C 2.494 178.589 176.094 0.000 0.000 1.055 37 V CA 2.115 64.407 62.300 -0.014 0.000 1.049 37 V CB -0.505 31.310 31.823 -0.014 0.000 0.662 37 V HN 0.443 nan 8.190 nan 0.000 0.455 38 I N -0.585 119.981 120.570 -0.007 0.000 2.202 38 I HA -0.183 3.987 4.170 -0.000 0.000 0.242 38 I C 2.391 178.519 176.117 0.018 0.000 1.091 38 I CA 1.160 62.460 61.300 0.001 0.000 1.368 38 I CB -0.407 37.588 38.000 -0.008 0.000 1.058 38 I HN 0.130 nan 8.210 nan 0.000 0.410 39 V N 1.281 121.204 119.914 0.015 0.000 2.343 39 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 39 V C 2.413 178.540 176.094 0.054 0.000 1.051 39 V CA 1.671 63.991 62.300 0.034 0.000 1.036 39 V CB -0.489 31.344 31.823 0.016 0.000 0.654 39 V HN 0.360 nan 8.190 nan 0.000 0.451 40 L N -0.918 120.328 121.223 0.038 0.000 2.017 40 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 40 L C 2.421 179.356 176.870 0.108 0.000 1.073 40 L CA 1.617 56.491 54.840 0.057 0.000 0.745 40 L CB -0.625 41.458 42.059 0.040 0.000 0.894 40 L HN 0.306 nan 8.230 nan 0.000 0.432 41 L N -0.253 121.022 121.223 0.087 0.000 1.976 41 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 41 L C 2.927 179.879 176.870 0.137 0.000 1.071 41 L CA 1.377 56.276 54.840 0.098 0.000 0.746 41 L CB -0.840 41.246 42.059 0.044 0.000 0.890 41 L HN 0.227 nan 8.230 nan 0.000 0.432 42 A N 0.342 123.227 122.820 0.108 0.000 1.933 42 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 42 A C 2.387 180.112 177.584 0.236 0.000 1.175 42 A CA 1.757 53.883 52.037 0.148 0.000 0.628 42 A CB -1.338 17.717 19.000 0.093 0.000 0.814 42 A HN 0.488 nan 8.150 nan 0.000 0.444 43 G N -0.587 108.338 108.800 0.208 0.000 2.440 43 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 43 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 43 G C 1.811 176.928 174.900 0.362 0.000 1.154 43 G CA 1.371 46.632 45.100 0.269 0.000 0.767 43 G HN 0.512 nan 8.290 nan 0.000 0.552 44 S N -0.381 115.529 115.700 0.350 0.000 2.368 44 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 44 S C 1.955 176.783 174.600 0.380 0.000 1.029 44 S CA 1.138 59.571 58.200 0.388 0.000 0.988 44 S CB -0.427 62.986 63.200 0.355 0.000 0.838 44 S HN 0.527 nan 8.310 nan 0.000 0.462 45 Y N 2.278 122.722 120.300 0.240 0.000 2.163 45 Y HA -0.041 4.509 4.550 -0.000 0.000 0.288 45 Y C 1.871 177.902 175.900 0.218 0.000 1.136 45 Y CA 1.273 59.520 58.100 0.244 0.000 1.147 45 Y CB -0.413 38.096 38.460 0.082 0.000 0.987 45 Y HN 0.119 nan 8.280 nan 0.000 0.509 46 L N -0.379 120.972 121.223 0.213 0.000 2.141 46 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 46 L C 2.762 179.648 176.870 0.027 0.000 1.094 46 L CA 0.951 55.844 54.840 0.089 0.000 0.763 46 L CB -0.938 41.225 42.059 0.173 0.000 0.908 46 L HN 0.324 nan 8.230 nan 0.000 0.437 47 A N -0.133 122.720 122.820 0.055 0.000 1.877 47 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 47 A C 2.357 179.853 177.584 -0.146 0.000 1.186 47 A CA 1.862 53.849 52.037 -0.083 0.000 0.620 47 A CB -0.848 18.015 19.000 -0.229 0.000 0.822 47 A HN 0.172 nan 8.150 nan 0.000 0.443 48 V N -0.478 119.356 119.914 -0.134 0.000 2.343 48 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 48 V C 2.505 178.481 176.094 -0.196 0.000 1.051 48 V CA 1.990 64.158 62.300 -0.220 0.000 1.036 48 V CB -0.742 30.861 31.823 -0.366 0.000 0.654 48 V HN 0.565 nan 8.190 nan 0.000 0.451 49 L N 0.372 121.479 121.223 -0.192 0.000 2.083 49 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 49 L C 2.377 179.191 176.870 -0.094 0.000 1.083 49 L CA 2.268 57.006 54.840 -0.171 0.000 0.752 49 L CB -0.639 41.284 42.059 -0.226 0.000 0.899 49 L HN 0.254 nan 8.230 nan 0.000 0.433 50 A N -1.498 121.287 122.820 -0.058 0.000 1.970 50 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 50 A C 2.118 179.698 177.584 -0.008 0.000 1.170 50 A CA 1.093 53.140 52.037 0.017 0.000 0.645 50 A CB -0.308 18.749 19.000 0.096 0.000 0.816 50 A HN 0.443 nan 8.150 nan 0.000 0.447 51 E N 0.310 120.464 120.200 -0.077 0.000 2.170 51 E HA 0.000 4.350 4.350 -0.000 0.000 0.191 51 E C 0.455 177.001 176.600 -0.091 0.000 0.981 51 E CA 0.120 56.460 56.400 -0.099 0.000 0.830 51 E CB -0.143 29.454 29.700 -0.172 0.000 0.775 51 E HN 0.479 nan 8.360 nan 0.000 0.470 52 R N 0.181 120.619 120.500 -0.102 0.000 2.570 52 R HA 0.191 4.531 4.340 -0.000 0.000 0.277 52 R C 0.998 177.265 176.300 -0.055 0.000 1.039 52 R CA 0.938 56.984 56.100 -0.090 0.000 1.065 52 R CB 0.446 30.684 30.300 -0.103 0.000 0.964 52 R HN 0.327 nan 8.270 nan 0.000 0.428 53 G N 0.999 109.772 108.800 -0.045 0.000 2.278 53 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.210 53 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.210 53 G C -0.048 174.839 174.900 -0.020 0.000 1.000 53 G CA -0.139 44.946 45.100 -0.025 0.000 0.635 53 G HN 0.805 nan 8.290 nan 0.000 0.495 54 A N 1.737 124.540 122.820 -0.029 0.000 2.294 54 A HA 0.732 5.052 4.320 -0.000 0.000 0.316 54 A C -1.973 175.591 177.584 -0.033 0.000 1.359 54 A CA -1.112 50.910 52.037 -0.025 0.000 0.956 54 A CB 0.312 19.296 19.000 -0.026 0.000 1.155 54 A HN 0.143 nan 8.150 nan 0.000 0.544 55 P HA 0.243 nan 4.420 nan 0.000 0.262 55 P C 1.177 178.459 177.300 -0.029 0.000 1.182 55 P CA 1.899 64.983 63.100 -0.026 0.000 0.761 55 P CB 0.709 32.400 31.700 -0.016 0.000 0.795 56 G N 1.864 110.642 108.800 -0.036 0.000 2.225 56 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.254 56 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.254 56 G C 0.473 175.333 174.900 -0.067 0.000 0.988 56 G CA -0.023 45.053 45.100 -0.040 0.000 0.625 56 G HN 0.863 nan 8.290 nan 0.000 0.527 57 A N -0.137 122.636 122.820 -0.079 0.000 2.462 57 A HA 0.637 4.957 4.320 -0.000 0.000 0.243 57 A C 1.061 178.559 177.584 -0.142 0.000 1.076 57 A CA 1.253 53.218 52.037 -0.121 0.000 0.773 57 A CB 0.321 19.252 19.000 -0.115 0.000 1.010 57 A HN 0.513 nan 8.150 nan 0.000 0.493 58 Q N 0.618 120.300 119.800 -0.196 0.000 2.316 58 Q HA 0.126 4.466 4.340 -0.000 0.000 0.235 58 Q C -0.059 175.826 176.000 -0.192 0.000 0.863 58 Q CA -0.193 55.501 55.803 -0.180 0.000 0.939 58 Q CB 0.348 28.967 28.738 -0.197 0.000 1.108 58 Q HN 0.600 nan 8.270 nan 0.000 0.522 59 L N 2.492 123.560 121.223 -0.260 0.000 2.727 59 L HA 0.184 4.524 4.340 -0.000 0.000 0.237 59 L C 0.518 177.236 176.870 -0.253 0.000 1.370 59 L CA 0.431 55.093 54.840 -0.297 0.000 1.248 59 L CB -0.314 41.434 42.059 -0.519 0.000 1.556 59 L HN 0.199 nan 8.230 nan 0.000 0.420 60 I N -2.298 118.149 120.570 -0.205 0.000 4.081 60 I HA 0.338 4.508 4.170 -0.000 0.000 0.333 60 I C -0.084 175.865 176.117 -0.281 0.000 1.413 60 I CA -0.086 61.080 61.300 -0.224 0.000 1.110 60 I CB 0.089 37.985 38.000 -0.175 0.000 1.082 60 I HN 0.315 nan 8.210 nan 0.000 0.402 61 T N -3.693 110.708 114.554 -0.255 0.000 2.900 61 T HA 0.454 4.804 4.350 -0.000 0.000 0.295 61 T C 0.301 174.859 174.700 -0.237 0.000 1.044 61 T CA -0.527 61.397 62.100 -0.294 0.000 0.995 61 T CB 1.535 70.331 68.868 -0.120 0.000 1.072 61 T HN 0.154 nan 8.240 nan 0.000 0.473 62 Y N 0.898 121.228 120.300 0.050 0.000 2.181 62 Y HA 0.033 4.583 4.550 -0.000 0.000 0.288 62 Y C -0.641 175.330 175.900 0.118 0.000 1.146 62 Y CA 1.093 59.246 58.100 0.090 0.000 1.164 62 Y CB -1.923 36.598 38.460 0.101 0.000 0.982 62 Y HN 0.512 nan 8.280 nan 0.000 0.515 63 P HA -0.219 nan 4.420 nan 0.000 0.214 63 P C 1.137 178.568 177.300 0.220 0.000 1.163 63 P CA 2.173 65.389 63.100 0.193 0.000 0.883 63 P CB -0.141 31.635 31.700 0.127 0.000 0.788 64 R N -0.259 120.356 120.500 0.192 0.000 2.148 64 R HA 0.092 4.432 4.340 -0.000 0.000 0.223 64 R C 2.064 178.577 176.300 0.355 0.000 1.088 64 R CA 1.409 57.674 56.100 0.275 0.000 0.985 64 R CB -1.342 29.072 30.300 0.190 0.000 0.880 64 R HN 0.023 nan 8.270 nan 0.000 0.451 65 A N 1.998 124.977 122.820 0.265 0.000 1.933 65 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 65 A C 2.153 180.016 177.584 0.464 0.000 1.175 65 A CA 1.133 53.362 52.037 0.321 0.000 0.628 65 A CB -0.384 18.732 19.000 0.194 0.000 0.814 65 A HN 0.346 nan 8.150 nan 0.000 0.444 66 L N -0.833 120.616 121.223 0.376 0.000 2.141 66 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 66 L C 2.190 179.267 176.870 0.346 0.000 1.094 66 L CA 1.938 56.975 54.840 0.328 0.000 0.763 66 L CB -0.661 41.559 42.059 0.269 0.000 0.908 66 L HN 0.706 nan 8.230 nan 0.000 0.437 67 W N -0.849 120.565 121.300 0.190 0.000 2.381 67 W HA -0.270 4.390 4.660 -0.000 0.000 0.301 67 W C 2.173 178.796 176.519 0.173 0.000 1.205 67 W CA 1.021 58.461 57.345 0.159 0.000 1.285 67 W CB -0.781 28.773 29.460 0.156 0.000 1.133 67 W HN 0.453 nan 8.180 nan 0.000 0.521 68 W N 2.993 124.284 121.300 -0.016 0.000 2.338 68 W HA -0.288 4.372 4.660 -0.000 0.000 0.304 68 W C 2.817 179.254 176.519 -0.137 0.000 1.212 68 W CA 3.638 60.885 57.345 -0.163 0.000 1.264 68 W CB -0.781 28.672 29.460 -0.011 0.000 1.142 68 W HN -0.048 nan 8.180 nan 0.000 0.512 69 S N -0.258 115.276 115.700 -0.276 0.000 2.399 69 S HA -0.196 4.274 4.470 -0.000 0.000 0.231 69 S C 1.731 176.078 174.600 -0.422 0.000 1.022 69 S CA 1.607 59.469 58.200 -0.563 0.000 0.983 69 S CB -1.013 62.145 63.200 -0.069 0.000 0.803 69 S HN 0.151 nan 8.310 nan 0.000 0.480 70 V N 3.555 123.315 119.914 -0.257 0.000 2.379 70 V HA -0.134 3.986 4.120 -0.000 0.000 0.245 70 V C 2.810 178.693 176.094 -0.351 0.000 1.044 70 V CA 1.916 64.103 62.300 -0.187 0.000 1.036 70 V CB -0.921 30.895 31.823 -0.013 0.000 0.664 70 V HN 0.804 nan 8.190 nan 0.000 0.453 71 E N -0.250 119.586 120.200 -0.607 0.000 2.418 71 E HA -0.134 4.216 4.350 -0.000 0.000 0.197 71 E C 1.766 178.055 176.600 -0.519 0.000 1.026 71 E CA 1.409 57.422 56.400 -0.643 0.000 0.862 71 E CB -0.257 28.928 29.700 -0.859 0.000 0.799 71 E HN 0.531 nan 8.360 nan 0.000 0.518 72 T N 0.764 114.971 114.554 -0.579 0.000 2.953 72 T HA 0.147 4.497 4.350 -0.000 0.000 0.247 72 T C 2.004 176.519 174.700 -0.309 0.000 1.029 72 T CA 0.852 62.646 62.100 -0.511 0.000 1.144 72 T CB -0.029 68.327 68.868 -0.853 0.000 0.870 72 T HN 0.346 nan 8.240 nan 0.000 0.446 73 A N 1.888 124.554 122.820 -0.257 0.000 1.972 73 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 73 A C 2.451 180.053 177.584 0.030 0.000 1.169 73 A CA 2.058 54.056 52.037 -0.065 0.000 0.635 73 A CB -1.003 17.996 19.000 -0.003 0.000 0.810 73 A HN 0.601 nan 8.150 nan 0.000 0.446 74 T N -4.066 110.425 114.554 -0.105 0.000 3.081 74 T HA 0.136 4.486 4.350 -0.000 0.000 0.250 74 T C 1.064 175.598 174.700 -0.277 0.000 1.100 74 T CA 1.599 63.547 62.100 -0.254 0.000 1.038 74 T CB -0.628 68.060 68.868 -0.300 0.000 0.962 74 T HN 1.482 nan 8.240 nan 0.000 0.516 75 T N -1.475 112.939 114.554 -0.233 0.000 6.386 75 T HA -0.264 4.086 4.350 -0.000 0.000 0.278 75 T C 1.131 175.680 174.700 -0.252 0.000 2.163 75 T CA 0.740 62.713 62.100 -0.211 0.000 3.541 75 T CB -2.752 66.022 68.868 -0.157 0.000 1.383 75 T HN 0.374 nan 8.240 nan 0.000 1.186 76 V N 1.674 121.382 119.914 -0.343 0.000 2.407 76 V HA 0.163 4.283 4.120 -0.000 0.000 0.248 76 V C 2.656 178.473 176.094 -0.462 0.000 1.055 76 V CA 1.823 63.852 62.300 -0.451 0.000 1.049 76 V CB -1.508 29.916 31.823 -0.666 0.000 0.662 76 V HN 1.697 nan 8.190 nan 0.000 0.455 77 G N -0.500 108.062 108.800 -0.398 0.000 2.424 77 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.290 77 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.290 77 G C 0.382 175.224 174.900 -0.097 0.000 0.912 77 G CA 1.008 45.973 45.100 -0.224 0.000 1.142 77 G HN 0.602 nan 8.290 nan 0.000 0.501 78 Y N -0.491 119.802 120.300 -0.012 0.000 2.219 78 Y HA -0.090 4.460 4.550 -0.000 0.000 0.283 78 Y C 2.646 178.603 175.900 0.095 0.000 1.191 78 Y CA 1.381 59.513 58.100 0.054 0.000 1.199 78 Y CB -0.023 38.499 38.460 0.103 0.000 0.972 78 Y HN 1.081 nan 8.280 nan 0.000 0.527 79 G N -0.170 108.804 108.800 0.289 0.000 2.141 79 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.231 79 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.231 79 G C 0.538 175.659 174.900 0.368 0.000 0.984 79 G CA 0.474 45.767 45.100 0.321 0.000 0.660 79 G HN 0.513 nan 8.290 nan 0.000 0.525 80 D N -0.196 120.396 120.400 0.321 0.000 2.289 80 D HA 0.165 4.805 4.640 -0.000 0.000 0.207 80 D C 1.085 177.478 176.300 0.154 0.000 0.966 80 D CA 0.640 54.781 54.000 0.236 0.000 0.868 80 D CB 0.290 41.243 40.800 0.255 0.000 0.943 80 D HN 0.522 nan 8.370 nan 0.000 0.514 81 L N -0.118 121.233 121.223 0.214 0.000 2.455 81 L HA 0.500 4.840 4.340 -0.000 0.000 0.264 81 L C -1.573 175.432 176.870 0.225 0.000 0.968 81 L CA -1.354 53.523 54.840 0.060 0.000 0.827 81 L CB 2.198 44.366 42.059 0.182 0.000 1.317 81 L HN 0.030 nan 8.230 nan 0.000 0.407 82 Y N 1.488 121.802 120.300 0.023 0.000 2.620 82 Y HA 0.634 5.184 4.550 -0.000 0.000 0.331 82 Y C -3.101 172.700 175.900 -0.164 0.000 1.173 82 Y CA -2.351 55.770 58.100 0.035 0.000 1.076 82 Y CB 0.552 39.096 38.460 0.141 0.000 1.336 82 Y HN 0.270 nan 8.280 nan 0.000 0.459 83 P HA 0.213 nan 4.420 nan 0.000 0.275 83 P C 0.382 177.738 177.300 0.093 0.000 1.227 83 P CA -0.266 62.791 63.100 -0.072 0.000 0.781 83 P CB 2.314 33.964 31.700 -0.085 0.000 0.906 84 V N -0.478 119.448 119.914 0.021 0.000 3.605 84 V HA 0.162 4.282 4.120 -0.000 0.000 0.284 84 V C 0.782 176.880 176.094 0.007 0.000 1.386 84 V CA 0.613 62.945 62.300 0.053 0.000 1.053 84 V CB -0.573 31.275 31.823 0.041 0.000 0.857 84 V HN 0.650 nan 8.190 nan 0.000 0.436 85 T N -2.253 112.293 114.554 -0.013 0.000 2.943 85 T HA 0.545 4.895 4.350 -0.000 0.000 0.284 85 T C 0.792 175.455 174.700 -0.062 0.000 1.015 85 T CA 0.074 62.160 62.100 -0.024 0.000 1.042 85 T CB 2.337 71.212 68.868 0.012 0.000 1.055 85 T HN 0.145 nan 8.240 nan 0.000 0.500 86 L N 0.691 121.822 121.223 -0.153 0.000 1.989 86 L HA 0.089 4.429 4.340 -0.000 0.000 0.211 86 L C 2.129 178.784 176.870 -0.359 0.000 1.071 86 L CA 1.699 56.346 54.840 -0.323 0.000 0.749 86 L CB -0.974 40.766 42.059 -0.531 0.000 0.890 86 L HN 0.866 nan 8.230 nan 0.000 0.431 87 W N -0.449 120.854 121.300 0.006 0.000 2.402 87 W HA 0.047 4.707 4.660 -0.000 0.000 0.286 87 W C 2.427 178.954 176.519 0.014 0.000 1.221 87 W CA 0.733 58.085 57.345 0.011 0.000 1.257 87 W CB -0.766 28.696 29.460 0.003 0.000 1.120 87 W HN 0.304 nan 8.180 nan 0.000 0.551 88 G N 0.525 109.413 108.800 0.146 0.000 2.408 88 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 88 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 88 G C 1.517 176.473 174.900 0.094 0.000 1.150 88 G CA 0.600 45.740 45.100 0.066 0.000 0.776 88 G HN 0.181 nan 8.290 nan 0.000 0.542 89 R N -0.660 119.877 120.500 0.063 0.000 2.092 89 R HA -0.002 4.338 4.340 -0.000 0.000 0.231 89 R C 2.626 178.985 176.300 0.098 0.000 1.119 89 R CA 1.070 57.218 56.100 0.081 0.000 0.970 89 R CB -0.626 29.684 30.300 0.017 0.000 0.864 89 R HN 0.350 nan 8.270 nan 0.000 0.440 90 C N 0.018 119.365 119.300 0.078 0.000 2.429 90 C HA -0.067 4.393 4.460 -0.000 0.000 0.277 90 C C 2.679 177.774 174.990 0.176 0.000 1.262 90 C CA 0.520 59.606 59.018 0.113 0.000 1.733 90 C CB -0.575 27.261 27.740 0.161 0.000 2.010 90 C HN 0.297 nan 8.230 nan 0.000 0.483 91 V N 1.268 121.315 119.914 0.223 0.000 2.332 91 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 91 V C 2.692 178.957 176.094 0.284 0.000 1.055 91 V CA 2.227 64.675 62.300 0.247 0.000 1.038 91 V CB -1.210 30.770 31.823 0.261 0.000 0.651 91 V HN 0.611 nan 8.190 nan 0.000 0.450 92 A N -0.313 122.716 122.820 0.348 0.000 1.908 92 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 92 A C 2.393 180.075 177.584 0.163 0.000 1.181 92 A CA 2.238 54.500 52.037 0.375 0.000 0.627 92 A CB -0.721 18.542 19.000 0.437 0.000 0.818 92 A HN 0.353 nan 8.150 nan 0.000 0.445 93 V N -0.329 119.664 119.914 0.131 0.000 2.343 93 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 93 V C 2.580 178.712 176.094 0.063 0.000 1.051 93 V CA 1.985 64.330 62.300 0.075 0.000 1.036 93 V CB -0.779 31.081 31.823 0.062 0.000 0.654 93 V HN 0.392 nan 8.190 nan 0.000 0.451 94 V N -0.284 119.681 119.914 0.085 0.000 2.343 94 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 94 V C 2.401 178.522 176.094 0.044 0.000 1.051 94 V CA 1.896 64.237 62.300 0.069 0.000 1.036 94 V CB -0.541 31.337 31.823 0.091 0.000 0.654 94 V HN 0.416 nan 8.190 nan 0.000 0.451 95 V N -0.479 119.461 119.914 0.043 0.000 2.358 95 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 95 V C 2.355 178.423 176.094 -0.044 0.000 1.047 95 V CA 2.376 64.665 62.300 -0.018 0.000 1.035 95 V CB -0.589 31.181 31.823 -0.089 0.000 0.658 95 V HN 0.454 nan 8.190 nan 0.000 0.452 96 M N -0.618 118.958 119.600 -0.040 0.000 2.086 96 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 96 M C 2.227 178.524 176.300 -0.004 0.000 1.067 96 M CA 1.695 56.973 55.300 -0.037 0.000 1.116 96 M CB -0.638 31.946 32.600 -0.027 0.000 1.348 96 M HN 0.196 nan 8.290 nan 0.000 0.407 97 V N 0.390 120.308 119.914 0.007 0.000 2.407 97 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 97 V C 2.621 178.722 176.094 0.011 0.000 1.055 97 V CA 1.972 64.280 62.300 0.012 0.000 1.049 97 V CB -1.151 30.683 31.823 0.017 0.000 0.662 97 V HN 0.526 nan 8.190 nan 0.000 0.455 98 A N 0.356 123.178 122.820 0.004 0.000 1.873 98 A HA -0.044 4.276 4.320 -0.000 0.000 0.215 98 A C 2.415 179.987 177.584 -0.019 0.000 1.186 98 A CA 1.872 53.902 52.037 -0.012 0.000 0.616 98 A CB -1.237 17.754 19.000 -0.016 0.000 0.823 98 A HN 0.501 nan 8.150 nan 0.000 0.442 99 G N 0.166 108.973 108.800 0.011 0.000 2.453 99 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.215 99 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.215 99 G C 1.542 176.568 174.900 0.211 0.000 1.201 99 G CA 1.165 46.324 45.100 0.099 0.000 0.784 99 G HN 0.448 nan 8.290 nan 0.000 0.545 100 I N 0.781 121.434 120.570 0.137 0.000 2.151 100 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 100 I C 3.015 179.193 176.117 0.103 0.000 1.080 100 I CA 1.654 63.028 61.300 0.125 0.000 1.339 100 I CB -0.494 37.535 38.000 0.049 0.000 1.039 100 I HN 0.130 nan 8.210 nan 0.000 0.409 101 T N -0.147 114.436 114.554 0.048 0.000 2.746 101 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 101 T C 2.131 176.828 174.700 -0.005 0.000 1.039 101 T CA 1.744 63.855 62.100 0.018 0.000 1.142 101 T CB -0.123 68.745 68.868 -0.000 0.000 0.866 101 T HN 0.297 nan 8.240 nan 0.000 0.444 102 S N 0.951 116.615 115.700 -0.061 0.000 2.348 102 S HA -0.009 4.461 4.470 -0.000 0.000 0.221 102 S C 1.718 176.224 174.600 -0.157 0.000 1.033 102 S CA 1.128 59.226 58.200 -0.169 0.000 1.010 102 S CB -0.563 62.432 63.200 -0.341 0.000 0.891 102 S HN 0.479 nan 8.310 nan 0.000 0.442 103 F N 1.621 121.566 119.950 -0.008 0.000 2.269 103 F HA -0.006 4.521 4.527 -0.000 0.000 0.301 103 F C 2.545 178.345 175.800 -0.000 0.000 1.082 103 F CA 0.759 58.757 58.000 -0.003 0.000 1.360 103 F CB -0.557 38.435 39.000 -0.014 0.000 1.041 103 F HN 0.323 nan 8.300 nan 0.000 0.512 104 G N -0.457 108.438 108.800 0.158 0.000 2.464 104 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 104 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 104 G C 1.571 176.499 174.900 0.046 0.000 1.138 104 G CA 0.201 45.354 45.100 0.088 0.000 0.793 104 G HN 0.372 nan 8.290 nan 0.000 0.539 105 L N 0.422 121.662 121.223 0.027 0.000 2.240 105 L HA 0.100 4.440 4.340 -0.000 0.000 0.211 105 L C 2.663 179.537 176.870 0.008 0.000 1.106 105 L CA 0.558 55.399 54.840 0.001 0.000 0.793 105 L CB 0.081 42.130 42.059 -0.016 0.000 0.927 105 L HN 0.063 nan 8.230 nan 0.000 0.446 106 V N -0.699 119.237 119.914 0.036 0.000 2.453 106 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 106 V C 2.467 178.597 176.094 0.060 0.000 1.048 106 V CA 2.128 64.469 62.300 0.070 0.000 1.049 106 V CB -0.495 31.390 31.823 0.104 0.000 0.672 106 V HN 0.487 nan 8.190 nan 0.000 0.457 107 T N 0.634 115.226 114.554 0.063 0.000 2.746 107 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 107 T C 2.017 176.709 174.700 -0.013 0.000 1.039 107 T CA 1.663 63.790 62.100 0.045 0.000 1.142 107 T CB -0.377 68.525 68.868 0.055 0.000 0.866 107 T HN 0.554 nan 8.240 nan 0.000 0.444 108 A N 1.015 123.817 122.820 -0.030 0.000 2.015 108 A HA 0.299 4.619 4.320 -0.000 0.000 0.219 108 A C 2.535 180.021 177.584 -0.164 0.000 1.163 108 A CA 1.548 53.540 52.037 -0.076 0.000 0.646 108 A CB -0.771 18.195 19.000 -0.057 0.000 0.806 108 A HN 0.498 nan 8.150 nan 0.000 0.448 109 A N -0.274 122.444 122.820 -0.170 0.000 1.898 109 A HA 0.105 4.425 4.320 -0.000 0.000 0.214 109 A C 2.060 179.355 177.584 -0.482 0.000 1.183 109 A CA 1.159 52.987 52.037 -0.347 0.000 0.622 109 A CB -0.487 18.382 19.000 -0.217 0.000 0.824 109 A HN 0.430 nan 8.150 nan 0.000 0.444 110 L N -0.720 120.365 121.223 -0.229 0.000 2.201 110 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 110 L C 2.975 179.576 176.870 -0.448 0.000 1.105 110 L CA 0.840 55.538 54.840 -0.236 0.000 0.775 110 L CB -0.393 41.602 42.059 -0.107 0.000 0.913 110 L HN 0.456 nan 8.230 nan 0.000 0.440 111 A N -0.539 122.132 122.820 -0.249 0.000 1.872 111 A HA -0.142 4.178 4.320 -0.000 0.000 0.214 111 A C 2.336 179.811 177.584 -0.181 0.000 1.187 111 A CA 1.939 53.894 52.037 -0.137 0.000 0.614 111 A CB -0.770 18.191 19.000 -0.065 0.000 0.826 111 A HN 0.311 nan 8.150 nan 0.000 0.442 112 T N -1.469 112.896 114.554 -0.315 0.000 2.833 112 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 112 T C 1.463 175.954 174.700 -0.349 0.000 1.054 112 T CA 1.476 63.334 62.100 -0.405 0.000 1.135 112 T CB -0.287 68.152 68.868 -0.715 0.000 0.869 112 T HN 0.724 nan 8.240 nan 0.000 0.466 113 W N 1.386 122.339 121.300 -0.578 0.000 2.379 113 W HA 0.017 4.677 4.660 -0.000 0.000 0.307 113 W C 1.386 177.897 176.519 -0.013 0.000 1.200 113 W CA 0.368 57.546 57.345 -0.278 0.000 1.297 113 W CB -0.703 28.664 29.460 -0.156 0.000 1.140 113 W HN 0.153 nan 8.180 nan 0.000 0.507 114 F N 0.151 119.996 119.950 -0.175 0.000 2.186 114 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 114 F C 2.404 178.071 175.800 -0.222 0.000 1.090 114 F CA 1.199 59.006 58.000 -0.322 0.000 1.307 114 F CB -1.563 37.324 39.000 -0.188 0.000 1.019 114 F HN -0.294 nan 8.300 nan 0.000 0.489 115 V N 0.038 119.970 119.914 0.030 0.000 2.343 115 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 115 V C 2.684 178.752 176.094 -0.044 0.000 1.051 115 V CA 2.011 64.296 62.300 -0.026 0.000 1.036 115 V CB -1.467 30.323 31.823 -0.053 0.000 0.654 115 V HN 0.437 nan 8.190 nan 0.000 0.451 116 G N -0.348 108.428 108.800 -0.039 0.000 2.421 116 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 116 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 116 G C 1.875 176.771 174.900 -0.007 0.000 1.171 116 G CA 1.359 46.457 45.100 -0.003 0.000 0.775 116 G HN 0.531 nan 8.290 nan 0.000 0.543 117 R N 0.538 121.004 120.500 -0.058 0.000 2.096 117 R HA -0.010 4.330 4.340 -0.000 0.000 0.235 117 R C 2.266 178.528 176.300 -0.063 0.000 1.127 117 R CA 2.148 58.200 56.100 -0.080 0.000 0.968 117 R CB -1.063 29.105 30.300 -0.219 0.000 0.861 117 R HN 0.518 nan 8.270 nan 0.000 0.440 118 E N 0.267 120.424 120.200 -0.071 0.000 2.204 118 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 118 E C 2.104 178.680 176.600 -0.041 0.000 0.989 118 E CA 1.160 57.521 56.400 -0.065 0.000 0.824 118 E CB 0.067 29.723 29.700 -0.073 0.000 0.756 118 E HN 0.618 nan 8.360 nan 0.000 0.477 119 Q N 0.358 120.139 119.800 -0.032 0.000 2.079 119 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 119 Q C 2.002 178.032 176.000 0.050 0.000 0.974 119 Q CA 1.508 57.306 55.803 -0.008 0.000 0.840 119 Q CB -0.170 28.566 28.738 -0.003 0.000 0.898 119 Q HN 0.501 nan 8.270 nan 0.000 0.430 120 E N 0.593 120.815 120.200 0.037 0.000 2.031 120 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 120 E C 2.038 178.656 176.600 0.031 0.000 0.994 120 E CA 0.771 57.197 56.400 0.044 0.000 0.800 120 E CB -0.188 29.536 29.700 0.040 0.000 0.752 120 E HN 0.172 nan 8.360 nan 0.000 0.447 121 R N 1.024 121.529 120.500 0.009 0.000 2.249 121 R HA -0.122 4.218 4.340 -0.000 0.000 0.230 121 R C 1.658 177.962 176.300 0.007 0.000 1.121 121 R CA 1.141 57.240 56.100 -0.002 0.000 0.997 121 R CB 0.088 30.372 30.300 -0.027 0.000 0.867 121 R HN 0.023 nan 8.270 nan 0.000 0.465 122 R N -0.961 119.553 120.500 0.024 0.000 2.334 122 R HA 0.114 4.454 4.340 -0.000 0.000 0.216 122 R C 0.453 176.794 176.300 0.068 0.000 0.905 122 R CA 0.514 56.639 56.100 0.041 0.000 1.064 122 R CB 0.798 31.126 30.300 0.047 0.000 1.046 122 R HN 0.382 nan 8.270 nan 0.000 0.508 123 G N 2.124 110.961 108.800 0.062 0.000 2.338 123 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.296 123 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.296 123 G C -0.205 174.737 174.900 0.069 0.000 1.040 123 G CA 0.616 45.746 45.100 0.050 0.000 1.004 123 G HN 0.451 nan 8.290 nan 0.000 0.509 124 H N 0.000 119.070 119.070 0.000 0.000 2.539 124 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 124 H CA 0.000 56.048 56.048 0.001 0.000 1.023 124 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 124 H HN 0.000 nan 8.280 nan 0.000 0.496