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 2jk5_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 0.000 174.595 174.600 -0.008 0.000 1.055 22 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 22 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 23 A N 0.820 123.633 122.820 -0.012 0.000 2.540 23 A HA 0.452 4.700 4.320 -0.120 0.000 0.239 23 A C 1.238 178.716 177.584 -0.177 0.000 1.061 23 A CA 0.198 52.179 52.037 -0.094 0.000 0.758 23 A CB -0.399 18.480 19.000 -0.202 0.000 0.991 23 A HN 1.513 nan 8.150 nan 0.000 0.502 24 L N 3.067 124.233 121.223 -0.096 0.000 2.042 24 L HA -0.222 4.046 4.340 -0.120 0.000 0.210 24 L C 2.301 179.102 176.870 -0.115 0.000 1.076 24 L CA 3.112 57.916 54.840 -0.061 0.000 0.749 24 L CB -1.087 40.975 42.059 0.005 0.000 0.893 24 L HN 0.953 nan 8.230 nan 0.000 0.432 25 H N -3.854 115.087 119.070 -0.215 0.000 2.353 25 H HA -0.165 4.318 4.556 -0.121 0.000 0.300 25 H C 1.807 176.943 175.328 -0.320 0.000 1.090 25 H CA 1.723 57.559 56.048 -0.353 0.000 1.327 25 H CB -1.161 28.262 29.762 -0.566 0.000 1.383 25 H HN 0.482 nan 8.280 nan 0.000 0.508 26 W N 1.497 122.562 121.300 -0.391 0.000 2.436 26 W HA 0.111 4.697 4.660 -0.122 0.000 0.284 26 W C 2.482 178.896 176.519 -0.175 0.000 1.225 26 W CA -0.013 57.171 57.345 -0.269 0.000 1.271 26 W CB 0.115 29.371 29.460 -0.340 0.000 1.114 26 W HN 0.032 nan 8.180 nan 0.000 0.559 27 R N 0.504 121.020 120.500 0.027 0.000 2.073 27 R HA -0.127 4.141 4.340 -0.120 0.000 0.234 27 R C 2.390 178.688 176.300 -0.004 0.000 1.134 27 R CA 1.591 57.693 56.100 0.004 0.000 0.952 27 R CB -1.077 29.212 30.300 -0.018 0.000 0.850 27 R HN 0.175 nan 8.270 nan 0.000 0.433 28 A N 1.398 124.206 122.820 -0.020 0.000 1.933 28 A HA -0.098 4.150 4.320 -0.120 0.000 0.218 28 A C 2.398 179.971 177.584 -0.019 0.000 1.175 28 A CA 1.648 53.670 52.037 -0.024 0.000 0.628 28 A CB -0.561 18.420 19.000 -0.032 0.000 0.814 28 A HN 0.404 nan 8.150 nan 0.000 0.444 29 A N -0.300 122.523 122.820 0.004 0.000 1.865 29 A HA 0.096 4.344 4.320 -0.120 0.000 0.217 29 A C 2.494 180.078 177.584 0.001 0.000 1.191 29 A CA 2.081 54.130 52.037 0.021 0.000 0.623 29 A CB -1.595 17.479 19.000 0.125 0.000 0.826 29 A HN 0.795 nan 8.150 nan 0.000 0.444 30 G N -0.445 108.367 108.800 0.019 0.000 2.529 30 G HA2 -0.112 3.776 3.960 -0.120 0.000 0.219 30 G HA3 -0.112 3.776 3.960 -0.120 0.000 0.219 30 G C 1.781 176.663 174.900 -0.029 0.000 1.177 30 G CA 1.953 47.046 45.100 -0.011 0.000 0.773 30 G HN 0.941 nan 8.290 nan 0.000 0.573 31 A N 0.931 123.736 122.820 -0.026 0.000 1.933 31 A HA 0.301 4.549 4.320 -0.120 0.000 0.218 31 A C 2.814 180.371 177.584 -0.044 0.000 1.175 31 A CA 2.208 54.226 52.037 -0.032 0.000 0.628 31 A CB -0.706 18.278 19.000 -0.026 0.000 0.814 31 A HN 0.877 nan 8.150 nan 0.000 0.444 32 A N -0.973 121.814 122.820 -0.054 0.000 1.902 32 A HA -0.090 4.158 4.320 -0.120 0.000 0.217 32 A C 2.303 179.823 177.584 -0.107 0.000 1.181 32 A CA 2.290 54.280 52.037 -0.079 0.000 0.623 32 A CB -1.188 17.757 19.000 -0.093 0.000 0.818 32 A HN 0.417 nan 8.150 nan 0.000 0.443 33 T N -0.477 114.013 114.554 -0.107 0.000 2.777 33 T HA -0.085 4.193 4.350 -0.120 0.000 0.266 33 T C 1.883 176.535 174.700 -0.080 0.000 1.040 33 T CA 1.489 63.518 62.100 -0.119 0.000 1.141 33 T CB -0.339 68.470 68.868 -0.098 0.000 0.868 33 T HN 0.152 nan 8.240 nan 0.000 0.444 34 V N 1.466 121.345 119.914 -0.058 0.000 2.343 34 V HA -0.075 3.973 4.120 -0.120 0.000 0.247 34 V C 2.422 178.492 176.094 -0.040 0.000 1.051 34 V CA 1.410 63.684 62.300 -0.042 0.000 1.036 34 V CB -0.586 31.216 31.823 -0.035 0.000 0.654 34 V HN 0.432 nan 8.190 nan 0.000 0.451 35 L N -0.838 120.358 121.223 -0.044 0.000 2.217 35 L HA -0.117 4.151 4.340 -0.120 0.000 0.211 35 L C 2.304 179.151 176.870 -0.038 0.000 1.107 35 L CA 0.783 55.601 54.840 -0.037 0.000 0.783 35 L CB -0.350 41.688 42.059 -0.035 0.000 0.919 35 L HN 0.348 nan 8.230 nan 0.000 0.442 36 L N -0.869 120.319 121.223 -0.059 0.000 2.095 36 L HA -0.086 4.182 4.340 -0.120 0.000 0.204 36 L C 2.346 179.195 176.870 -0.034 0.000 1.080 36 L CA 1.501 56.305 54.840 -0.061 0.000 0.759 36 L CB -0.336 41.652 42.059 -0.118 0.000 0.914 36 L HN -0.119 nan 8.230 nan 0.000 0.439 37 V N 0.153 120.048 119.914 -0.032 0.000 2.324 37 V HA -0.338 3.710 4.120 -0.120 0.000 0.250 37 V C 2.531 178.625 176.094 0.001 0.000 1.060 37 V CA 2.372 64.666 62.300 -0.009 0.000 1.042 37 V CB -0.518 31.299 31.823 -0.011 0.000 0.650 37 V HN 0.442 nan 8.190 nan 0.000 0.450 38 I N -0.801 119.765 120.570 -0.007 0.000 2.252 38 I HA -0.181 3.917 4.170 -0.120 0.000 0.245 38 I C 2.348 178.472 176.117 0.012 0.000 1.102 38 I CA 1.033 62.331 61.300 -0.002 0.000 1.385 38 I CB -0.354 37.639 38.000 -0.012 0.000 1.064 38 I HN 0.137 nan 8.210 nan 0.000 0.414 39 V N 1.175 121.096 119.914 0.011 0.000 2.343 39 V HA -0.271 3.777 4.120 -0.120 0.000 0.247 39 V C 2.412 178.533 176.094 0.045 0.000 1.051 39 V CA 1.690 64.005 62.300 0.026 0.000 1.036 39 V CB -0.473 31.357 31.823 0.011 0.000 0.654 39 V HN 0.349 nan 8.190 nan 0.000 0.451 40 L N -0.752 120.490 121.223 0.032 0.000 1.989 40 L HA -0.234 4.034 4.340 -0.120 0.000 0.211 40 L C 2.418 179.348 176.870 0.099 0.000 1.071 40 L CA 1.732 56.602 54.840 0.049 0.000 0.749 40 L CB -0.659 41.422 42.059 0.038 0.000 0.890 40 L HN 0.290 nan 8.230 nan 0.000 0.431 41 L N -0.574 120.698 121.223 0.081 0.000 2.056 41 L HA -0.159 4.109 4.340 -0.120 0.000 0.207 41 L C 2.846 179.790 176.870 0.123 0.000 1.078 41 L CA 1.160 56.056 54.840 0.093 0.000 0.749 41 L CB -0.749 41.337 42.059 0.044 0.000 0.901 41 L HN 0.242 nan 8.230 nan 0.000 0.433 42 A N 0.228 123.106 122.820 0.097 0.000 1.968 42 A HA -0.040 4.208 4.320 -0.120 0.000 0.217 42 A C 2.388 180.099 177.584 0.211 0.000 1.169 42 A CA 1.418 53.529 52.037 0.123 0.000 0.638 42 A CB -1.063 17.977 19.000 0.066 0.000 0.812 42 A HN 0.428 nan 8.150 nan 0.000 0.446 43 G N -0.491 108.426 108.800 0.196 0.000 2.418 43 G HA2 -0.138 3.750 3.960 -0.120 0.000 0.217 43 G HA3 -0.138 3.750 3.960 -0.120 0.000 0.217 43 G C 1.804 176.915 174.900 0.352 0.000 1.158 43 G CA 1.271 46.527 45.100 0.260 0.000 0.771 43 G HN 0.474 nan 8.290 nan 0.000 0.545 44 S N -0.206 115.699 115.700 0.342 0.000 2.359 44 S HA -0.195 4.203 4.470 -0.120 0.000 0.224 44 S C 1.970 176.805 174.600 0.391 0.000 1.035 44 S CA 1.461 59.889 58.200 0.380 0.000 1.018 44 S CB -0.520 62.889 63.200 0.348 0.000 0.876 44 S HN 0.556 nan 8.310 nan 0.000 0.448 45 Y N 1.781 122.232 120.300 0.252 0.000 2.200 45 Y HA -0.024 4.453 4.550 -0.121 0.000 0.290 45 Y C 1.864 177.904 175.900 0.235 0.000 1.137 45 Y CA 1.307 59.570 58.100 0.270 0.000 1.163 45 Y CB -0.244 38.264 38.460 0.080 0.000 0.988 45 Y HN 0.125 nan 8.280 nan 0.000 0.518 46 L N -0.402 120.996 121.223 0.291 0.000 2.313 46 L HA -0.043 4.225 4.340 -0.120 0.000 0.214 46 L C 2.678 179.593 176.870 0.075 0.000 1.119 46 L CA 0.709 55.642 54.840 0.154 0.000 0.809 46 L CB -0.646 41.533 42.059 0.201 0.000 0.933 46 L HN 0.331 nan 8.230 nan 0.000 0.449 47 A N -0.237 122.641 122.820 0.097 0.000 1.898 47 A HA -0.118 4.130 4.320 -0.120 0.000 0.216 47 A C 2.319 179.836 177.584 -0.110 0.000 1.181 47 A CA 1.454 53.480 52.037 -0.020 0.000 0.620 47 A CB -0.684 18.256 19.000 -0.100 0.000 0.819 47 A HN 0.144 nan 8.150 nan 0.000 0.442 48 V N -0.208 119.637 119.914 -0.114 0.000 2.295 48 V HA -0.241 3.807 4.120 -0.120 0.000 0.246 48 V C 2.504 178.486 176.094 -0.187 0.000 1.049 48 V CA 1.989 64.155 62.300 -0.223 0.000 1.024 48 V CB -0.795 30.779 31.823 -0.416 0.000 0.648 48 V HN 0.584 nan 8.190 nan 0.000 0.447 49 L N 0.780 121.900 121.223 -0.172 0.000 2.012 49 L HA -0.148 4.120 4.340 -0.120 0.000 0.210 49 L C 2.441 179.273 176.870 -0.064 0.000 1.073 49 L CA 2.505 57.258 54.840 -0.146 0.000 0.748 49 L CB -0.865 41.085 42.059 -0.183 0.000 0.891 49 L HN 0.239 nan 8.230 nan 0.000 0.431 50 A N -1.303 121.505 122.820 -0.021 0.000 1.930 50 A HA -0.132 4.116 4.320 -0.120 0.000 0.217 50 A C 2.148 179.742 177.584 0.016 0.000 1.175 50 A CA 1.613 53.684 52.037 0.056 0.000 0.627 50 A CB -0.416 18.657 19.000 0.123 0.000 0.815 50 A HN 0.545 nan 8.150 nan 0.000 0.443 51 E N -0.157 120.010 120.200 -0.056 0.000 2.216 51 E HA 0.027 4.305 4.350 -0.120 0.000 0.192 51 E C 0.477 177.025 176.600 -0.087 0.000 0.973 51 E CA -0.009 56.339 56.400 -0.087 0.000 0.851 51 E CB -0.055 29.550 29.700 -0.159 0.000 0.804 51 E HN 0.501 nan 8.360 nan 0.000 0.477 52 R N 0.191 120.634 120.500 -0.096 0.000 2.570 52 R HA 0.188 4.456 4.340 -0.120 0.000 0.277 52 R C 0.945 177.215 176.300 -0.051 0.000 1.039 52 R CA 0.931 56.979 56.100 -0.086 0.000 1.065 52 R CB 0.337 30.578 30.300 -0.099 0.000 0.964 52 R HN 0.297 nan 8.270 nan 0.000 0.428 53 G N 0.893 109.666 108.800 -0.044 0.000 2.176 53 G HA2 -0.264 3.624 3.960 -0.120 0.000 0.232 53 G HA3 -0.264 3.624 3.960 -0.120 0.000 0.232 53 G C -0.072 174.815 174.900 -0.023 0.000 0.986 53 G CA -0.092 44.993 45.100 -0.026 0.000 0.643 53 G HN 0.812 nan 8.290 nan 0.000 0.522 54 A N 1.132 123.932 122.820 -0.034 0.000 2.253 54 A HA 0.761 5.009 4.320 -0.120 0.000 0.316 54 A C -2.124 175.436 177.584 -0.040 0.000 1.327 54 A CA -1.351 50.666 52.037 -0.033 0.000 0.917 54 A CB 0.779 19.757 19.000 -0.036 0.000 1.162 54 A HN 0.097 nan 8.150 nan 0.000 0.535 55 P HA 0.333 nan 4.420 nan 0.000 0.267 55 P C 1.094 178.373 177.300 -0.035 0.000 1.209 55 P CA 1.622 64.704 63.100 -0.031 0.000 0.763 55 P CB 0.896 32.583 31.700 -0.022 0.000 0.816 56 G N 2.082 110.856 108.800 -0.043 0.000 2.213 56 G HA2 -0.151 3.737 3.960 -0.120 0.000 0.226 56 G HA3 -0.151 3.737 3.960 -0.120 0.000 0.226 56 G C 0.410 175.264 174.900 -0.077 0.000 0.992 56 G CA -0.081 44.991 45.100 -0.048 0.000 0.632 56 G HN 0.846 nan 8.290 nan 0.000 0.511 57 A N 0.230 122.998 122.820 -0.088 0.000 2.477 57 A HA 0.617 4.865 4.320 -0.120 0.000 0.246 57 A C 1.120 178.612 177.584 -0.153 0.000 1.078 57 A CA 1.113 53.072 52.037 -0.129 0.000 0.770 57 A CB 0.268 19.195 19.000 -0.121 0.000 1.011 57 A HN 0.501 nan 8.150 nan 0.000 0.494 58 Q N 1.016 120.690 119.800 -0.209 0.000 2.352 58 Q HA 0.100 4.369 4.340 -0.120 0.000 0.212 58 Q C -0.141 175.736 176.000 -0.205 0.000 0.888 58 Q CA -0.148 55.539 55.803 -0.193 0.000 0.934 58 Q CB 0.253 28.863 28.738 -0.213 0.000 1.093 58 Q HN 0.585 nan 8.270 nan 0.000 0.523 59 L N 2.457 123.519 121.223 -0.269 0.000 2.583 59 L HA 0.193 4.461 4.340 -0.120 0.000 0.239 59 L C 0.447 177.159 176.870 -0.263 0.000 1.347 59 L CA 0.357 55.006 54.840 -0.319 0.000 1.246 59 L CB -0.351 41.389 42.059 -0.530 0.000 1.496 59 L HN 0.203 nan 8.230 nan 0.000 0.413 60 I N -2.406 118.034 120.570 -0.215 0.000 4.442 60 I HA 0.331 4.429 4.170 -0.120 0.000 0.331 60 I C -0.003 175.938 176.117 -0.294 0.000 1.364 60 I CA -0.082 61.077 61.300 -0.235 0.000 1.207 60 I CB 0.424 38.316 38.000 -0.180 0.000 1.298 60 I HN 0.287 nan 8.210 nan 0.000 0.463 61 T N -3.190 111.212 114.554 -0.253 0.000 2.908 61 T HA 0.483 4.761 4.350 -0.120 0.000 0.290 61 T C 0.347 174.915 174.700 -0.219 0.000 1.034 61 T CA -0.482 61.449 62.100 -0.282 0.000 1.010 61 T CB 1.661 70.459 68.868 -0.116 0.000 1.068 61 T HN 0.148 nan 8.240 nan 0.000 0.481 62 Y N 0.980 121.308 120.300 0.047 0.000 2.163 62 Y HA 0.053 4.530 4.550 -0.121 0.000 0.288 62 Y C -0.573 175.398 175.900 0.118 0.000 1.136 62 Y CA 1.094 59.245 58.100 0.085 0.000 1.147 62 Y CB -1.812 36.703 38.460 0.092 0.000 0.987 62 Y HN 0.509 nan 8.280 nan 0.000 0.509 63 P HA -0.197 nan 4.420 nan 0.000 0.215 63 P C 1.053 178.490 177.300 0.228 0.000 1.153 63 P CA 2.032 65.251 63.100 0.198 0.000 0.853 63 P CB -0.144 31.636 31.700 0.133 0.000 0.788 64 R N -0.295 120.324 120.500 0.198 0.000 2.148 64 R HA 0.140 4.408 4.340 -0.120 0.000 0.223 64 R C 2.067 178.581 176.300 0.356 0.000 1.088 64 R CA 1.263 57.534 56.100 0.285 0.000 0.985 64 R CB -1.316 29.103 30.300 0.198 0.000 0.880 64 R HN 0.003 nan 8.270 nan 0.000 0.451 65 A N 2.097 125.072 122.820 0.259 0.000 1.902 65 A HA -0.132 4.116 4.320 -0.120 0.000 0.217 65 A C 2.161 180.014 177.584 0.448 0.000 1.181 65 A CA 1.212 53.442 52.037 0.322 0.000 0.623 65 A CB -0.434 18.690 19.000 0.206 0.000 0.818 65 A HN 0.337 nan 8.150 nan 0.000 0.443 66 L N -0.686 120.754 121.223 0.362 0.000 2.083 66 L HA -0.132 4.136 4.340 -0.120 0.000 0.209 66 L C 2.264 179.322 176.870 0.314 0.000 1.083 66 L CA 2.124 57.148 54.840 0.307 0.000 0.752 66 L CB -0.704 41.507 42.059 0.255 0.000 0.899 66 L HN 0.715 nan 8.230 nan 0.000 0.433 67 W N -0.774 120.638 121.300 0.187 0.000 2.355 67 W HA -0.292 4.311 4.660 -0.096 0.000 0.309 67 W C 2.234 178.864 176.519 0.184 0.000 1.206 67 W CA 1.353 58.796 57.345 0.163 0.000 1.284 67 W CB -0.900 28.655 29.460 0.159 0.000 1.145 67 W HN 0.471 nan 8.180 nan 0.000 0.502 68 W N 2.925 124.182 121.300 -0.073 0.000 2.338 68 W HA -0.266 4.329 4.660 -0.108 0.000 0.304 68 W C 2.812 179.230 176.519 -0.169 0.000 1.212 68 W CA 3.602 60.822 57.345 -0.208 0.000 1.264 68 W CB -0.736 28.711 29.460 -0.021 0.000 1.142 68 W HN -0.051 nan 8.180 nan 0.000 0.512 69 S N -0.306 115.203 115.700 -0.318 0.000 2.387 69 S HA -0.173 4.225 4.470 -0.120 0.000 0.226 69 S C 1.783 176.104 174.600 -0.466 0.000 1.026 69 S CA 1.387 59.189 58.200 -0.663 0.000 0.972 69 S CB -0.995 62.107 63.200 -0.164 0.000 0.814 69 S HN 0.141 nan 8.310 nan 0.000 0.477 70 V N 3.795 123.545 119.914 -0.273 0.000 2.255 70 V HA -0.232 3.816 4.120 -0.120 0.000 0.247 70 V C 2.830 178.706 176.094 -0.364 0.000 1.051 70 V CA 2.322 64.498 62.300 -0.207 0.000 1.018 70 V CB -1.074 30.725 31.823 -0.039 0.000 0.641 70 V HN 0.829 nan 8.190 nan 0.000 0.445 71 E N -0.424 119.405 120.200 -0.618 0.000 2.347 71 E HA -0.144 4.134 4.350 -0.120 0.000 0.196 71 E C 1.823 178.103 176.600 -0.533 0.000 1.008 71 E CA 1.475 57.486 56.400 -0.648 0.000 0.852 71 E CB -0.396 28.767 29.700 -0.895 0.000 0.783 71 E HN 0.544 nan 8.360 nan 0.000 0.505 72 T N 0.632 114.818 114.554 -0.615 0.000 2.939 72 T HA 0.101 4.379 4.350 -0.120 0.000 0.254 72 T C 2.044 176.545 174.700 -0.331 0.000 1.041 72 T CA 0.857 62.641 62.100 -0.527 0.000 1.142 72 T CB -0.130 68.233 68.868 -0.843 0.000 0.874 72 T HN 0.367 nan 8.240 nan 0.000 0.452 73 A N 2.038 124.685 122.820 -0.288 0.000 1.933 73 A HA -0.118 4.130 4.320 -0.120 0.000 0.218 73 A C 2.484 180.037 177.584 -0.053 0.000 1.175 73 A CA 2.132 54.098 52.037 -0.118 0.000 0.628 73 A CB -1.181 17.787 19.000 -0.054 0.000 0.814 73 A HN 0.599 nan 8.150 nan 0.000 0.444 74 T N -2.909 111.570 114.554 -0.126 0.000 3.148 74 T HA 0.105 4.383 4.350 -0.120 0.000 0.253 74 T C 0.996 175.561 174.700 -0.225 0.000 1.134 74 T CA 1.498 63.476 62.100 -0.203 0.000 1.051 74 T CB -1.087 67.638 68.868 -0.239 0.000 0.959 74 T HN 1.555 nan 8.240 nan 0.000 0.525 75 T N -1.397 113.035 114.554 -0.203 0.000 4.210 75 T HA -0.239 4.039 4.350 -0.120 0.000 0.329 75 T C 0.986 175.545 174.700 -0.236 0.000 0.793 75 T CA 0.674 62.658 62.100 -0.193 0.000 1.935 75 T CB -2.793 65.993 68.868 -0.136 0.000 1.918 75 T HN 0.367 nan 8.240 nan 0.000 0.875 76 V N 1.020 120.743 119.914 -0.318 0.000 2.453 76 V HA 0.257 4.305 4.120 -0.120 0.000 0.247 76 V C 2.630 178.463 176.094 -0.435 0.000 1.048 76 V CA 1.638 63.692 62.300 -0.410 0.000 1.049 76 V CB -1.261 30.222 31.823 -0.566 0.000 0.672 76 V HN 1.738 nan 8.190 nan 0.000 0.457 77 G N -0.383 108.186 108.800 -0.385 0.000 2.395 77 G HA2 -0.341 3.547 3.960 -0.120 0.000 0.300 77 G HA3 -0.341 3.547 3.960 -0.120 0.000 0.300 77 G C 0.294 175.132 174.900 -0.103 0.000 0.998 77 G CA 0.830 45.805 45.100 -0.208 0.000 1.046 77 G HN 0.495 nan 8.290 nan 0.000 0.513 78 Y N -0.577 119.732 120.300 0.016 0.000 2.219 78 Y HA -0.014 4.508 4.550 -0.046 0.000 0.283 78 Y C 2.737 178.714 175.900 0.128 0.000 1.191 78 Y CA 1.992 60.144 58.100 0.086 0.000 1.199 78 Y CB -0.360 38.189 38.460 0.149 0.000 0.972 78 Y HN 1.340 nan 8.280 nan 0.000 0.527 79 G N -0.482 108.519 108.800 0.336 0.000 2.175 79 G HA2 -0.316 3.572 3.960 -0.120 0.000 0.244 79 G HA3 -0.316 3.572 3.960 -0.120 0.000 0.244 79 G C 0.759 175.898 174.900 0.399 0.000 0.982 79 G CA 0.532 45.854 45.100 0.370 0.000 0.641 79 G HN 0.488 nan 8.290 nan 0.000 0.527 80 D N -0.026 120.585 120.400 0.352 0.000 2.224 80 D HA 0.127 4.695 4.640 -0.120 0.000 0.205 80 D C 1.139 177.541 176.300 0.170 0.000 0.965 80 D CA 0.996 55.149 54.000 0.255 0.000 0.852 80 D CB 0.179 41.152 40.800 0.288 0.000 0.947 80 D HN 0.553 nan 8.370 nan 0.000 0.494 81 L N -0.648 120.715 121.223 0.234 0.000 2.434 81 L HA 0.526 4.794 4.340 -0.120 0.000 0.260 81 L C -1.559 175.399 176.870 0.145 0.000 0.983 81 L CA -1.426 53.432 54.840 0.031 0.000 0.820 81 L CB 2.271 44.410 42.059 0.133 0.000 1.361 81 L HN 0.042 nan 8.230 nan 0.000 0.410 82 Y N 0.899 121.164 120.300 -0.058 0.000 2.620 82 Y HA 0.632 5.110 4.550 -0.120 0.000 0.331 82 Y C -3.107 172.664 175.900 -0.216 0.000 1.173 82 Y CA -2.324 55.745 58.100 -0.052 0.000 1.076 82 Y CB 0.470 38.998 38.460 0.113 0.000 1.336 82 Y HN 0.259 nan 8.280 nan 0.000 0.459 83 P HA 0.213 nan 4.420 nan 0.000 0.274 83 P C 0.397 177.736 177.300 0.066 0.000 1.231 83 P CA -0.218 62.816 63.100 -0.111 0.000 0.790 83 P CB 2.329 33.983 31.700 -0.078 0.000 0.951 84 V N -1.599 118.317 119.914 0.003 0.000 3.556 84 V HA 0.161 4.209 4.120 -0.120 0.000 0.287 84 V C 0.812 176.903 176.094 -0.005 0.000 1.422 84 V CA 0.615 62.938 62.300 0.038 0.000 1.038 84 V CB -0.535 31.309 31.823 0.036 0.000 0.850 84 V HN 0.659 nan 8.190 nan 0.000 0.437 85 T N -2.301 112.239 114.554 -0.023 0.000 2.912 85 T HA 0.508 4.786 4.350 -0.120 0.000 0.280 85 T C 0.910 175.564 174.700 -0.076 0.000 0.989 85 T CA 0.150 62.224 62.100 -0.044 0.000 0.995 85 T CB 2.133 70.990 68.868 -0.018 0.000 1.077 85 T HN 0.140 nan 8.240 nan 0.000 0.531 86 L N 0.209 121.320 121.223 -0.188 0.000 1.990 86 L HA 0.061 4.329 4.340 -0.120 0.000 0.213 86 L C 2.223 178.935 176.870 -0.263 0.000 1.072 86 L CA 1.726 56.364 54.840 -0.337 0.000 0.755 86 L CB -1.116 40.560 42.059 -0.638 0.000 0.889 86 L HN 0.870 nan 8.230 nan 0.000 0.432 87 W N -0.753 120.555 121.300 0.014 0.000 2.418 87 W HA 0.067 4.654 4.660 -0.122 0.000 0.292 87 W C 2.414 178.951 176.519 0.030 0.000 1.213 87 W CA 0.485 57.844 57.345 0.023 0.000 1.283 87 W CB -0.798 28.672 29.460 0.017 0.000 1.119 87 W HN 0.302 nan 8.180 nan 0.000 0.542 88 G N 0.867 109.784 108.800 0.195 0.000 2.442 88 G HA2 -0.246 3.642 3.960 -0.120 0.000 0.219 88 G HA3 -0.246 3.642 3.960 -0.120 0.000 0.219 88 G C 1.514 176.495 174.900 0.135 0.000 1.141 88 G CA 0.865 46.026 45.100 0.102 0.000 0.763 88 G HN 0.202 nan 8.290 nan 0.000 0.554 89 R N -0.738 119.827 120.500 0.108 0.000 2.093 89 R HA 0.031 4.299 4.340 -0.120 0.000 0.224 89 R C 2.704 179.089 176.300 0.142 0.000 1.101 89 R CA 1.022 57.193 56.100 0.118 0.000 0.979 89 R CB -0.605 29.726 30.300 0.051 0.000 0.877 89 R HN 0.366 nan 8.270 nan 0.000 0.441 90 C N 0.190 119.580 119.300 0.149 0.000 2.413 90 C HA -0.090 4.298 4.460 -0.120 0.000 0.276 90 C C 2.671 177.788 174.990 0.211 0.000 1.236 90 C CA 0.494 59.627 59.018 0.192 0.000 1.735 90 C CB -0.724 27.200 27.740 0.306 0.000 2.031 90 C HN 0.283 nan 8.230 nan 0.000 0.474 91 V N 1.535 121.597 119.914 0.247 0.000 2.252 91 V HA -0.293 3.755 4.120 -0.120 0.000 0.249 91 V C 2.767 179.024 176.094 0.272 0.000 1.056 91 V CA 2.397 64.846 62.300 0.249 0.000 1.022 91 V CB -1.361 30.623 31.823 0.268 0.000 0.641 91 V HN 0.620 nan 8.190 nan 0.000 0.445 92 A N -0.407 122.623 122.820 0.350 0.000 1.917 92 A HA -0.214 4.034 4.320 -0.120 0.000 0.219 92 A C 2.383 180.055 177.584 0.146 0.000 1.182 92 A CA 2.404 54.649 52.037 0.347 0.000 0.633 92 A CB -0.783 18.478 19.000 0.435 0.000 0.819 92 A HN 0.371 nan 8.150 nan 0.000 0.448 93 V N -0.498 119.494 119.914 0.130 0.000 2.358 93 V HA -0.221 3.827 4.120 -0.120 0.000 0.246 93 V C 2.564 178.694 176.094 0.060 0.000 1.047 93 V CA 1.892 64.239 62.300 0.078 0.000 1.035 93 V CB -0.753 31.115 31.823 0.075 0.000 0.658 93 V HN 0.388 nan 8.190 nan 0.000 0.452 94 V N -0.225 119.737 119.914 0.080 0.000 2.332 94 V HA -0.230 3.818 4.120 -0.120 0.000 0.248 94 V C 2.409 178.524 176.094 0.036 0.000 1.055 94 V CA 1.929 64.266 62.300 0.063 0.000 1.038 94 V CB -0.483 31.388 31.823 0.081 0.000 0.651 94 V HN 0.415 nan 8.190 nan 0.000 0.450 95 V N -0.534 119.397 119.914 0.029 0.000 2.307 95 V HA -0.317 3.731 4.120 -0.120 0.000 0.245 95 V C 2.350 178.413 176.094 -0.052 0.000 1.045 95 V CA 2.381 64.663 62.300 -0.030 0.000 1.024 95 V CB -0.583 31.175 31.823 -0.109 0.000 0.651 95 V HN 0.450 nan 8.190 nan 0.000 0.449 96 M N -0.506 119.064 119.600 -0.050 0.000 2.065 96 M HA -0.187 4.221 4.480 -0.120 0.000 0.259 96 M C 2.230 178.523 176.300 -0.011 0.000 1.069 96 M CA 1.865 57.139 55.300 -0.044 0.000 1.110 96 M CB -0.726 31.856 32.600 -0.031 0.000 1.328 96 M HN 0.202 nan 8.290 nan 0.000 0.405 97 V N 0.368 120.284 119.914 0.003 0.000 2.407 97 V HA -0.266 3.782 4.120 -0.120 0.000 0.248 97 V C 2.604 178.705 176.094 0.012 0.000 1.055 97 V CA 2.034 64.340 62.300 0.011 0.000 1.049 97 V CB -1.204 30.628 31.823 0.016 0.000 0.662 97 V HN 0.551 nan 8.190 nan 0.000 0.455 98 A N 0.253 123.077 122.820 0.007 0.000 1.929 98 A HA 0.004 4.252 4.320 -0.120 0.000 0.216 98 A C 2.398 179.985 177.584 0.005 0.000 1.176 98 A CA 1.674 53.711 52.037 -0.000 0.000 0.628 98 A CB -1.039 17.958 19.000 -0.006 0.000 0.816 98 A HN 0.512 nan 8.150 nan 0.000 0.444 99 G N 0.025 108.843 108.800 0.031 0.000 2.402 99 G HA2 -0.135 3.753 3.960 -0.120 0.000 0.216 99 G HA3 -0.135 3.753 3.960 -0.120 0.000 0.216 99 G C 1.520 176.555 174.900 0.224 0.000 1.162 99 G CA 1.096 46.271 45.100 0.126 0.000 0.777 99 G HN 0.453 nan 8.290 nan 0.000 0.539 100 I N 0.540 121.180 120.570 0.116 0.000 2.202 100 I HA -0.138 3.960 4.170 -0.120 0.000 0.242 100 I C 3.017 179.194 176.117 0.100 0.000 1.091 100 I CA 1.347 62.711 61.300 0.106 0.000 1.368 100 I CB -0.518 37.505 38.000 0.039 0.000 1.058 100 I HN 0.070 nan 8.210 nan 0.000 0.410 101 T N 0.135 114.721 114.554 0.052 0.000 2.635 101 T HA -0.202 4.076 4.350 -0.120 0.000 0.267 101 T C 2.150 176.855 174.700 0.009 0.000 1.040 101 T CA 2.101 64.216 62.100 0.024 0.000 1.156 101 T CB -0.187 68.686 68.868 0.007 0.000 0.863 101 T HN 0.276 nan 8.240 nan 0.000 0.430 102 S N 0.493 116.178 115.700 -0.026 0.000 2.356 102 S HA -0.007 4.391 4.470 -0.120 0.000 0.223 102 S C 1.728 176.241 174.600 -0.146 0.000 1.032 102 S CA 1.086 59.213 58.200 -0.123 0.000 1.005 102 S CB -0.498 62.561 63.200 -0.234 0.000 0.867 102 S HN 0.459 nan 8.310 nan 0.000 0.449 103 F N 1.700 121.645 119.950 -0.009 0.000 2.234 103 F HA 0.013 4.481 4.527 -0.098 0.000 0.299 103 F C 2.601 178.400 175.800 -0.001 0.000 1.087 103 F CA 0.777 58.776 58.000 -0.003 0.000 1.340 103 F CB -0.797 38.198 39.000 -0.009 0.000 1.031 103 F HN 0.302 nan 8.300 nan 0.000 0.500 104 G N -0.029 108.864 108.800 0.155 0.000 2.422 104 G HA2 -0.257 3.631 3.960 -0.120 0.000 0.218 104 G HA3 -0.257 3.631 3.960 -0.120 0.000 0.218 104 G C 1.682 176.605 174.900 0.038 0.000 1.146 104 G CA 0.729 45.877 45.100 0.080 0.000 0.769 104 G HN 0.374 nan 8.290 nan 0.000 0.547 105 L N 0.411 121.642 121.223 0.013 0.000 2.093 105 L HA -0.013 4.255 4.340 -0.120 0.000 0.208 105 L C 2.891 179.750 176.870 -0.019 0.000 1.085 105 L CA 0.691 55.520 54.840 -0.018 0.000 0.755 105 L CB -0.074 41.964 42.059 -0.035 0.000 0.904 105 L HN 0.103 nan 8.230 nan 0.000 0.435 106 V N -0.453 119.465 119.914 0.007 0.000 2.295 106 V HA -0.312 3.736 4.120 -0.120 0.000 0.246 106 V C 2.505 178.623 176.094 0.039 0.000 1.049 106 V CA 2.376 64.700 62.300 0.039 0.000 1.024 106 V CB -0.885 30.986 31.823 0.080 0.000 0.648 106 V HN 0.532 nan 8.190 nan 0.000 0.447 107 T N 0.431 115.019 114.554 0.057 0.000 2.720 107 T HA -0.195 4.083 4.350 -0.120 0.000 0.268 107 T C 2.066 176.754 174.700 -0.020 0.000 1.037 107 T CA 1.649 63.774 62.100 0.041 0.000 1.144 107 T CB -0.474 68.429 68.868 0.058 0.000 0.864 107 T HN 0.581 nan 8.240 nan 0.000 0.444 108 A N 1.585 124.383 122.820 -0.038 0.000 1.883 108 A HA 0.098 4.346 4.320 -0.120 0.000 0.217 108 A C 2.669 180.156 177.584 -0.162 0.000 1.186 108 A CA 1.944 53.934 52.037 -0.079 0.000 0.624 108 A CB -1.185 17.776 19.000 -0.065 0.000 0.822 108 A HN 0.523 nan 8.150 nan 0.000 0.444 109 A N -0.663 122.041 122.820 -0.193 0.000 1.972 109 A HA 0.023 4.271 4.320 -0.120 0.000 0.219 109 A C 2.139 179.447 177.584 -0.460 0.000 1.169 109 A CA 1.424 53.234 52.037 -0.378 0.000 0.635 109 A CB -0.509 18.248 19.000 -0.405 0.000 0.810 109 A HN 0.476 nan 8.150 nan 0.000 0.446 110 L N -1.119 119.958 121.223 -0.245 0.000 2.156 110 L HA -0.100 4.168 4.340 -0.120 0.000 0.208 110 L C 3.020 179.625 176.870 -0.442 0.000 1.095 110 L CA 0.851 55.538 54.840 -0.255 0.000 0.770 110 L CB -0.390 41.565 42.059 -0.174 0.000 0.914 110 L HN 0.419 nan 8.230 nan 0.000 0.439 111 A N -0.426 122.254 122.820 -0.233 0.000 1.929 111 A HA -0.155 4.093 4.320 -0.120 0.000 0.216 111 A C 2.346 179.846 177.584 -0.140 0.000 1.176 111 A CA 2.051 54.022 52.037 -0.110 0.000 0.628 111 A CB -0.791 18.185 19.000 -0.040 0.000 0.816 111 A HN 0.350 nan 8.150 nan 0.000 0.444 112 T N -1.327 113.067 114.554 -0.266 0.000 2.684 112 T HA -0.216 4.062 4.350 -0.120 0.000 0.267 112 T C 1.512 176.054 174.700 -0.263 0.000 1.036 112 T CA 1.559 63.433 62.100 -0.376 0.000 1.148 112 T CB -0.388 68.035 68.868 -0.742 0.000 0.863 112 T HN 0.728 nan 8.240 nan 0.000 0.436 113 W N 1.709 122.732 121.300 -0.461 0.000 2.317 113 W HA -0.143 4.444 4.660 -0.123 0.000 0.318 113 W C 1.597 178.153 176.519 0.062 0.000 1.227 113 W CA 0.793 58.069 57.345 -0.116 0.000 1.269 113 W CB -0.923 28.559 29.460 0.037 0.000 1.155 113 W HN 0.179 nan 8.180 nan 0.000 0.484 114 F N -0.230 119.655 119.950 -0.109 0.000 2.186 114 F HA -0.148 4.306 4.527 -0.122 0.000 0.299 114 F C 2.453 178.154 175.800 -0.164 0.000 1.090 114 F CA 1.273 59.110 58.000 -0.272 0.000 1.307 114 F CB -1.607 37.280 39.000 -0.189 0.000 1.019 114 F HN -0.289 nan 8.300 nan 0.000 0.489 115 V N -0.024 119.937 119.914 0.079 0.000 2.343 115 V HA -0.214 3.834 4.120 -0.120 0.000 0.247 115 V C 2.657 178.760 176.094 0.016 0.000 1.051 115 V CA 2.028 64.341 62.300 0.022 0.000 1.036 115 V CB -1.390 30.426 31.823 -0.011 0.000 0.654 115 V HN 0.437 nan 8.190 nan 0.000 0.451 116 G N -0.459 108.359 108.800 0.030 0.000 2.402 116 G HA2 -0.277 3.611 3.960 -0.120 0.000 0.216 116 G HA3 -0.277 3.611 3.960 -0.120 0.000 0.216 116 G C 1.848 176.791 174.900 0.072 0.000 1.162 116 G CA 1.206 46.345 45.100 0.065 0.000 0.777 116 G HN 0.533 nan 8.290 nan 0.000 0.539 117 R N 0.440 120.969 120.500 0.048 0.000 2.115 117 R HA 0.078 4.346 4.340 -0.120 0.000 0.230 117 R C 2.229 178.527 176.300 -0.004 0.000 1.111 117 R CA 2.003 58.114 56.100 0.017 0.000 0.976 117 R CB -0.905 29.352 30.300 -0.073 0.000 0.870 117 R HN 0.499 nan 8.270 nan 0.000 0.445 118 E N 0.520 120.710 120.200 -0.017 0.000 2.152 118 E HA -0.118 4.160 4.350 -0.120 0.000 0.192 118 E C 2.188 178.787 176.600 -0.002 0.000 0.983 118 E CA 1.234 57.618 56.400 -0.026 0.000 0.818 118 E CB -0.013 29.662 29.700 -0.043 0.000 0.758 118 E HN 0.718 nan 8.360 nan 0.000 0.467 119 Q N 0.174 119.985 119.800 0.018 0.000 2.096 119 Q HA -0.214 4.054 4.340 -0.120 0.000 0.204 119 Q C 2.080 178.130 176.000 0.083 0.000 0.982 119 Q CA 1.692 57.528 55.803 0.055 0.000 0.850 119 Q CB -0.136 28.657 28.738 0.091 0.000 0.901 119 Q HN 0.471 nan 8.270 nan 0.000 0.422 120 E N 0.595 120.834 120.200 0.065 0.000 2.007 120 E HA -0.199 4.079 4.350 -0.120 0.000 0.194 120 E C 2.023 178.649 176.600 0.043 0.000 0.999 120 E CA 0.740 57.175 56.400 0.060 0.000 0.811 120 E CB -0.212 29.524 29.700 0.060 0.000 0.762 120 E HN 0.168 nan 8.360 nan 0.000 0.450 121 R N 0.914 121.429 120.500 0.025 0.000 2.226 121 R HA -0.191 4.077 4.340 -0.120 0.000 0.246 121 R C 1.989 178.297 176.300 0.014 0.000 1.161 121 R CA 1.366 57.472 56.100 0.010 0.000 0.997 121 R CB 0.026 30.320 30.300 -0.011 0.000 0.870 121 R HN 0.031 nan 8.270 nan 0.000 0.465 122 R N -1.463 119.052 120.500 0.026 0.000 2.223 122 R HA 0.093 4.361 4.340 -0.120 0.000 0.198 122 R C 0.568 176.901 176.300 0.055 0.000 0.984 122 R CA 0.625 56.745 56.100 0.033 0.000 1.018 122 R CB 0.636 30.953 30.300 0.028 0.000 0.945 122 R HN 0.393 nan 8.270 nan 0.000 0.479 123 G N 1.201 110.039 108.800 0.064 0.000 2.370 123 G HA2 -0.281 3.607 3.960 -0.120 0.000 0.268 123 G HA3 -0.281 3.607 3.960 -0.120 0.000 0.268 123 G C -0.549 174.406 174.900 0.091 0.000 1.122 123 G CA 0.440 45.575 45.100 0.060 0.000 0.963 123 G HN 0.549 nan 8.290 nan 0.000 0.500 124 H N 0.000 119.075 119.070 0.008 0.000 2.539 124 H HA 0.000 4.484 4.556 -0.120 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 0.004 0.000 1.292 124 H HN 0.000 nan 8.280 nan 0.000 0.496