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 1a5l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIPGEYHVKP GQIALNTGRA TCRVVVENHG DRPIQVGSHY HFAEVNPALK DATA SEQUENCE FDRQQAAGYR LNIPAGTAVR FEPGQKREVE LVAFAGHRAV FGFRGEVMGP DATA SEQUENCE L 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 I N 6.328 126.887 120.570 -0.019 0.000 2.500 2 I HA 0.361 4.531 4.170 -0.000 0.000 0.286 2 I C -2.249 173.855 176.117 -0.021 0.000 1.063 2 I CA -1.662 59.624 61.300 -0.023 0.000 1.062 2 I CB 2.578 40.560 38.000 -0.030 0.000 1.223 2 I HN 0.425 nan 8.210 nan 0.000 0.435 3 P HA 0.019 nan 4.420 nan 0.000 0.261 3 P C 0.867 178.155 177.300 -0.021 0.000 1.173 3 P CA 0.762 63.853 63.100 -0.014 0.000 0.760 3 P CB 0.460 32.151 31.700 -0.014 0.000 0.783 4 G N 1.887 110.686 108.800 -0.002 0.000 2.203 4 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.263 4 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.263 4 G C 0.173 175.064 174.900 -0.015 0.000 1.012 4 G CA 0.359 45.464 45.100 0.007 0.000 0.749 4 G HN 0.726 nan 8.290 nan 0.000 0.512 5 E N -0.294 119.901 120.200 -0.008 0.000 2.398 5 E HA 0.409 4.759 4.350 -0.000 0.000 0.263 5 E C -0.330 176.358 176.600 0.147 0.000 1.046 5 E CA -0.649 55.742 56.400 -0.016 0.000 0.908 5 E CB 0.757 30.453 29.700 -0.006 0.000 0.963 5 E HN 0.227 nan 8.360 nan 0.000 0.431 6 Y N 0.572 120.898 120.300 0.043 0.000 2.335 6 Y HA 0.219 4.769 4.550 -0.000 0.000 0.323 6 Y C 0.003 175.979 175.900 0.126 0.000 1.224 6 Y CA -0.859 57.281 58.100 0.067 0.000 1.241 6 Y CB 1.071 39.561 38.460 0.049 0.000 1.235 6 Y HN 0.659 nan 8.280 nan 0.000 0.492 7 H N 1.474 120.642 119.070 0.164 0.000 2.448 7 H HA 0.443 4.999 4.556 -0.000 0.000 0.237 7 H C -1.592 173.760 175.328 0.041 0.000 1.391 7 H CA -0.450 55.647 56.048 0.082 0.000 1.477 7 H CB 0.408 30.201 29.762 0.052 0.000 1.520 7 H HN 0.385 nan 8.280 nan 0.000 0.502 8 V N 5.103 125.048 119.914 0.051 0.000 2.508 8 V HA -0.002 4.118 4.120 -0.000 0.000 0.281 8 V C 0.435 176.452 176.094 -0.129 0.000 1.041 8 V CA -0.259 62.009 62.300 -0.054 0.000 1.016 8 V CB 0.662 32.492 31.823 0.010 0.000 0.984 8 V HN 0.638 nan 8.190 nan 0.000 0.478 9 K N 7.245 127.544 120.400 -0.167 0.000 2.270 9 K HA 0.446 4.766 4.320 -0.000 0.000 0.276 9 K C -2.209 174.343 176.600 -0.079 0.000 1.023 9 K CA -1.170 55.021 56.287 -0.160 0.000 0.955 9 K CB 0.478 32.889 32.500 -0.150 0.000 0.975 9 K HN 0.501 nan 8.250 nan 0.000 0.471 10 P HA 0.253 nan 4.420 nan 0.000 0.272 10 P C 0.043 177.329 177.300 -0.024 0.000 1.223 10 P CA 0.006 63.091 63.100 -0.024 0.000 0.784 10 P CB 1.074 32.767 31.700 -0.011 0.000 0.923 11 G N 0.831 109.622 108.800 -0.015 0.000 2.320 11 G HA2 0.171 4.131 3.960 -0.000 0.000 0.274 11 G HA3 0.171 4.131 3.960 -0.000 0.000 0.274 11 G C -1.988 172.906 174.900 -0.010 0.000 1.324 11 G CA -0.680 44.411 45.100 -0.014 0.000 0.957 11 G HN 0.609 nan 8.290 nan 0.000 0.481 12 Q N -1.077 118.717 119.800 -0.011 0.000 2.501 12 Q HA 0.665 5.005 4.340 -0.000 0.000 0.288 12 Q C -1.058 174.937 176.000 -0.009 0.000 1.051 12 Q CA -0.990 54.808 55.803 -0.008 0.000 0.788 12 Q CB 2.705 31.439 28.738 -0.006 0.000 1.469 12 Q HN 0.504 nan 8.270 nan 0.000 0.416 13 I N 1.214 121.781 120.570 -0.006 0.000 2.433 13 I HA 0.539 4.709 4.170 -0.000 0.000 0.292 13 I C -0.510 175.606 176.117 -0.001 0.000 1.001 13 I CA -0.643 60.654 61.300 -0.004 0.000 1.119 13 I CB 1.513 39.512 38.000 -0.003 0.000 1.289 13 I HN 0.644 nan 8.210 nan 0.000 0.438 14 A N 7.850 130.669 122.820 -0.001 0.000 2.289 14 A HA 0.736 5.056 4.320 -0.000 0.000 0.298 14 A C -0.331 177.255 177.584 0.004 0.000 1.208 14 A CA -0.419 51.618 52.037 -0.000 0.000 0.845 14 A CB 0.549 19.548 19.000 -0.002 0.000 1.125 14 A HN 0.700 nan 8.150 nan 0.000 0.517 15 L N 1.528 122.755 121.223 0.006 0.000 2.344 15 L HA 0.379 4.719 4.340 -0.000 0.000 0.272 15 L C 0.319 177.196 176.870 0.012 0.000 1.035 15 L CA -0.890 53.958 54.840 0.014 0.000 0.807 15 L CB 0.831 42.901 42.059 0.019 0.000 1.237 15 L HN 0.943 nan 8.230 nan 0.000 0.442 16 N N -0.441 118.271 118.700 0.020 0.000 2.707 16 N HA -0.194 4.546 4.740 -0.000 0.000 0.253 16 N C -0.236 175.280 175.510 0.009 0.000 0.998 16 N CA 0.696 53.756 53.050 0.017 0.000 0.751 16 N CB -1.181 37.311 38.487 0.008 0.000 0.920 16 N HN 0.848 nan 8.380 nan 0.000 0.539 17 T N -3.045 111.514 114.554 0.009 0.000 2.907 17 T HA 0.480 4.830 4.350 -0.000 0.000 0.298 17 T C 1.481 176.185 174.700 0.006 0.000 1.017 17 T CA 0.044 62.147 62.100 0.006 0.000 1.118 17 T CB 1.786 70.656 68.868 0.004 0.000 0.948 17 T HN 0.814 nan 8.240 nan 0.000 0.531 18 G N 2.018 110.821 108.800 0.005 0.000 2.157 18 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.248 18 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.248 18 G C 0.060 174.963 174.900 0.005 0.000 0.979 18 G CA -0.004 45.099 45.100 0.005 0.000 0.650 18 G HN 0.944 nan 8.290 nan 0.000 0.529 19 R N 0.056 120.559 120.500 0.006 0.000 2.711 19 R HA 0.726 5.066 4.340 -0.000 0.000 0.284 19 R C 0.590 176.899 176.300 0.016 0.000 0.968 19 R CA -0.134 55.968 56.100 0.004 0.000 0.924 19 R CB 1.512 31.810 30.300 -0.003 0.000 1.162 19 R HN 0.570 nan 8.270 nan 0.000 0.465 20 A N 1.517 124.348 122.820 0.019 0.000 2.540 20 A HA 0.269 4.589 4.320 -0.000 0.000 0.239 20 A C 0.159 177.836 177.584 0.156 0.000 1.061 20 A CA 0.337 52.416 52.037 0.070 0.000 0.758 20 A CB -0.060 18.979 19.000 0.065 0.000 0.991 20 A HN 0.754 nan 8.150 nan 0.000 0.502 21 T N -1.475 113.172 114.554 0.155 0.000 2.883 21 T HA 0.709 5.059 4.350 -0.000 0.000 0.296 21 T C -0.442 174.268 174.700 0.016 0.000 1.117 21 T CA -0.211 61.968 62.100 0.133 0.000 1.006 21 T CB 1.026 69.912 68.868 0.030 0.000 1.191 21 T HN 2.027 nan 8.240 nan 0.000 0.508 22 C N 0.264 119.478 119.300 -0.143 0.000 3.171 22 C HA 0.811 5.271 4.460 -0.000 0.000 0.336 22 C C -0.774 174.070 174.990 -0.244 0.000 1.198 22 C CA -1.132 57.748 59.018 -0.231 0.000 1.319 22 C CB 0.908 28.405 27.740 -0.404 0.000 1.682 22 C HN 1.203 nan 8.230 nan 0.000 0.497 23 R N 1.647 122.040 120.500 -0.179 0.000 2.486 23 R HA 0.881 5.221 4.340 -0.000 0.000 0.286 23 R C -1.151 175.052 176.300 -0.161 0.000 0.999 23 R CA -0.609 55.392 56.100 -0.165 0.000 0.993 23 R CB 1.935 32.171 30.300 -0.107 0.000 1.084 23 R HN 0.665 nan 8.270 nan 0.000 0.487 24 V N 2.370 122.184 119.914 -0.167 0.000 2.808 24 V HA 0.196 4.316 4.120 -0.000 0.000 0.308 24 V C -0.409 175.644 176.094 -0.069 0.000 1.099 24 V CA -0.929 61.302 62.300 -0.115 0.000 0.920 24 V CB 2.496 34.224 31.823 -0.159 0.000 1.014 24 V HN 0.461 nan 8.190 nan 0.000 0.425 25 V N 5.055 124.968 119.914 -0.001 0.000 2.498 25 V HA 0.477 4.597 4.120 -0.000 0.000 0.279 25 V C -0.148 175.993 176.094 0.079 0.000 1.048 25 V CA -0.245 62.076 62.300 0.035 0.000 0.967 25 V CB 1.539 33.389 31.823 0.044 0.000 0.988 25 V HN 0.599 nan 8.190 nan 0.000 0.473 26 V N 4.565 124.534 119.914 0.092 0.000 2.531 26 V HA 0.475 4.595 4.120 -0.000 0.000 0.301 26 V C -0.275 175.895 176.094 0.125 0.000 1.034 26 V CA -0.647 61.709 62.300 0.094 0.000 0.865 26 V CB 1.859 33.660 31.823 -0.037 0.000 0.995 26 V HN 0.948 nan 8.190 nan 0.000 0.424 27 E N 3.482 123.764 120.200 0.136 0.000 2.176 27 E HA 0.336 4.686 4.350 -0.000 0.000 0.267 27 E C -0.767 175.951 176.600 0.196 0.000 0.893 27 E CA -0.749 55.760 56.400 0.182 0.000 0.761 27 E CB 1.255 31.106 29.700 0.251 0.000 1.133 27 E HN 0.673 nan 8.360 nan 0.000 0.409 28 N N 2.850 121.637 118.700 0.145 0.000 2.401 28 N HA 0.028 4.768 4.740 -0.000 0.000 0.255 28 N C -0.525 175.081 175.510 0.160 0.000 1.110 28 N CA 0.205 53.321 53.050 0.109 0.000 0.949 28 N CB 0.432 38.982 38.487 0.105 0.000 1.110 28 N HN 0.504 nan 8.380 nan 0.000 0.490 29 H N 0.923 119.988 119.070 -0.009 0.000 2.524 29 H HA 0.339 4.895 4.556 -0.000 0.000 0.280 29 H C 0.881 176.206 175.328 -0.005 0.000 1.018 29 H CA 0.019 56.065 56.048 -0.004 0.000 1.165 29 H CB 0.138 29.893 29.762 -0.012 0.000 1.411 29 H HN 0.542 nan 8.280 nan 0.000 0.569 30 G N -0.305 108.546 108.800 0.086 0.000 2.488 30 G HA2 0.155 4.115 3.960 -0.000 0.000 0.318 30 G HA3 0.155 4.115 3.960 -0.000 0.000 0.318 30 G C 0.350 175.267 174.900 0.029 0.000 1.188 30 G CA -0.446 44.682 45.100 0.048 0.000 0.944 30 G HN 0.305 nan 8.290 nan 0.000 0.495 31 D N -1.096 119.317 120.400 0.022 0.000 2.333 31 D HA 0.010 4.650 4.640 -0.000 0.000 0.208 31 D C 0.860 177.172 176.300 0.019 0.000 0.984 31 D CA 0.277 54.286 54.000 0.015 0.000 0.873 31 D CB 0.359 41.166 40.800 0.011 0.000 0.935 31 D HN 0.247 nan 8.370 nan 0.000 0.521 32 R N 0.913 121.427 120.500 0.024 0.000 2.637 32 R HA 0.467 4.807 4.340 -0.000 0.000 0.291 32 R C -2.454 173.869 176.300 0.038 0.000 0.963 32 R CA -1.946 54.170 56.100 0.026 0.000 0.901 32 R CB 1.876 32.189 30.300 0.021 0.000 1.160 32 R HN 0.017 nan 8.270 nan 0.000 0.457 33 P HA 0.086 nan 4.420 nan 0.000 0.270 33 P C -0.643 176.701 177.300 0.074 0.000 1.223 33 P CA 0.250 63.390 63.100 0.067 0.000 0.785 33 P CB 0.913 32.645 31.700 0.054 0.000 0.923 34 I N 0.845 121.490 120.570 0.125 0.000 2.582 34 I HA 0.332 4.502 4.170 -0.000 0.000 0.292 34 I C -0.012 176.232 176.117 0.213 0.000 1.066 34 I CA -0.668 60.706 61.300 0.124 0.000 1.053 34 I CB 2.501 40.547 38.000 0.076 0.000 1.241 34 I HN 0.297 nan 8.210 nan 0.000 0.421 35 Q N 4.769 124.646 119.800 0.129 0.000 2.321 35 Q HA 0.625 4.965 4.340 -0.000 0.000 0.270 35 Q C -1.773 174.285 176.000 0.098 0.000 1.032 35 Q CA -0.634 55.243 55.803 0.123 0.000 0.784 35 Q CB 2.591 31.365 28.738 0.060 0.000 1.264 35 Q HN 0.508 nan 8.270 nan 0.000 0.448 36 V N 2.599 122.613 119.914 0.168 0.000 2.513 36 V HA 0.662 4.782 4.120 -0.000 0.000 0.299 36 V C 0.597 176.789 176.094 0.164 0.000 1.035 36 V CA -0.644 61.732 62.300 0.127 0.000 0.889 36 V CB 1.553 33.528 31.823 0.254 0.000 0.988 36 V HN 0.869 nan 8.190 nan 0.000 0.440 37 G N 1.779 110.687 108.800 0.180 0.000 2.537 37 G HA2 0.383 4.343 3.960 -0.000 0.000 0.273 37 G HA3 0.383 4.343 3.960 -0.000 0.000 0.273 37 G C 1.137 176.210 174.900 0.288 0.000 1.189 37 G CA 0.311 45.550 45.100 0.232 0.000 0.881 37 G HN 0.954 nan 8.290 nan 0.000 0.535 38 S N -0.086 115.773 115.700 0.265 0.000 2.387 38 S HA -0.223 4.247 4.470 -0.000 0.000 0.230 38 S C 1.542 176.273 174.600 0.219 0.000 1.035 38 S CA 1.864 60.209 58.200 0.241 0.000 1.014 38 S CB -0.374 63.004 63.200 0.296 0.000 0.836 38 S HN 0.623 nan 8.310 nan 0.000 0.466 39 H N -0.904 118.338 119.070 0.286 0.000 2.542 39 H HA 0.417 4.973 4.556 -0.000 0.000 0.283 39 H C -0.432 175.203 175.328 0.511 0.000 1.059 39 H CA -0.755 55.520 56.048 0.378 0.000 1.162 39 H CB -0.267 29.696 29.762 0.335 0.000 1.539 39 H HN 0.530 nan 8.280 nan 0.000 0.543 40 Y N 1.461 122.013 120.300 0.420 0.000 2.346 40 Y HA 0.035 4.585 4.550 -0.000 0.000 0.330 40 Y C 0.681 176.711 175.900 0.217 0.000 1.178 40 Y CA -0.407 57.945 58.100 0.421 0.000 1.331 40 Y CB 0.278 38.938 38.460 0.334 0.000 1.253 40 Y HN 0.280 nan 8.280 nan 0.000 0.529 41 H N 7.086 125.800 119.070 -0.594 0.000 3.145 41 H HA -0.075 4.481 4.556 -0.000 0.000 0.263 41 H C 0.499 175.796 175.328 -0.052 0.000 1.057 41 H CA 0.050 55.796 56.048 -0.504 0.000 1.477 41 H CB 0.199 29.263 29.762 -1.163 0.000 1.529 41 H HN 0.942 nan 8.280 nan 0.000 0.508 42 F N 4.370 124.248 119.950 -0.120 0.000 2.154 42 F HA -0.235 4.292 4.527 -0.000 0.000 0.301 42 F C 2.406 178.209 175.800 0.005 0.000 1.087 42 F CA 1.633 59.616 58.000 -0.029 0.000 1.274 42 F CB -0.277 38.662 39.000 -0.101 0.000 1.009 42 F HN 0.726 nan 8.300 nan 0.000 0.485 43 A N -0.798 121.875 122.820 -0.245 0.000 2.225 43 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 43 A C 1.558 179.007 177.584 -0.224 0.000 1.164 43 A CA 1.529 53.433 52.037 -0.221 0.000 0.710 43 A CB -0.647 18.144 19.000 -0.348 0.000 0.780 43 A HN 0.564 nan 8.150 nan 0.000 0.473 44 E N -0.085 119.999 120.200 -0.193 0.000 2.651 44 E HA 0.188 4.538 4.350 -0.000 0.000 0.208 44 E C 0.234 176.994 176.600 0.265 0.000 0.997 44 E CA -0.156 56.272 56.400 0.047 0.000 1.020 44 E CB 0.522 30.292 29.700 0.117 0.000 1.052 44 E HN 0.533 nan 8.360 nan 0.000 0.465 45 V N -0.945 119.032 119.914 0.105 0.000 3.697 45 V HA 0.137 4.257 4.120 -0.000 0.000 0.285 45 V C 0.742 176.790 176.094 -0.076 0.000 1.041 45 V CA -1.034 61.220 62.300 -0.077 0.000 1.045 45 V CB 0.435 31.999 31.823 -0.431 0.000 1.227 45 V HN 0.092 nan 8.190 nan 0.000 0.448 46 N N 1.595 120.211 118.700 -0.140 0.000 2.365 46 N HA 0.063 4.803 4.740 -0.000 0.000 0.265 46 N C -1.699 173.759 175.510 -0.087 0.000 1.288 46 N CA -0.889 52.108 53.050 -0.089 0.000 0.869 46 N CB 0.929 39.358 38.487 -0.096 0.000 1.071 46 N HN 0.484 nan 8.380 nan 0.000 0.480 47 P HA -0.114 nan 4.420 nan 0.000 0.222 47 P C 0.536 177.780 177.300 -0.093 0.000 1.142 47 P CA 1.081 64.126 63.100 -0.091 0.000 0.788 47 P CB 0.168 31.830 31.700 -0.064 0.000 0.767 48 A N -1.249 121.532 122.820 -0.064 0.000 2.119 48 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 48 A C 1.016 178.576 177.584 -0.040 0.000 1.153 48 A CA 0.503 52.519 52.037 -0.034 0.000 0.692 48 A CB -0.876 18.121 19.000 -0.005 0.000 0.799 48 A HN 0.147 nan 8.150 nan 0.000 0.458 49 L N 0.888 122.065 121.223 -0.077 0.000 2.278 49 L HA 0.213 4.553 4.340 -0.000 0.000 0.287 49 L C 0.342 177.216 176.870 0.008 0.000 1.072 49 L CA -0.225 54.581 54.840 -0.056 0.000 0.819 49 L CB 0.901 42.868 42.059 -0.152 0.000 1.176 49 L HN 0.183 nan 8.230 nan 0.000 0.435 50 K N 5.509 125.900 120.400 -0.014 0.000 2.234 50 K HA 0.578 4.898 4.320 -0.000 0.000 0.277 50 K C -1.066 175.606 176.600 0.120 0.000 1.038 50 K CA -0.344 55.874 56.287 -0.116 0.000 0.888 50 K CB 0.742 33.023 32.500 -0.366 0.000 1.091 50 K HN 0.431 nan 8.250 nan 0.000 0.467 51 F N -0.103 119.783 119.950 -0.107 0.000 2.858 51 F HA 0.202 4.729 4.527 -0.000 0.000 0.319 51 F C -1.113 174.657 175.800 -0.051 0.000 1.166 51 F CA -1.431 56.538 58.000 -0.052 0.000 0.899 51 F CB 0.498 39.501 39.000 0.004 0.000 1.332 51 F HN 0.273 nan 8.300 nan 0.000 0.461 52 D N 1.862 122.338 120.400 0.127 0.000 2.441 52 D HA 0.149 4.789 4.640 -0.000 0.000 0.243 52 D C 1.140 177.429 176.300 -0.019 0.000 1.257 52 D CA 0.103 54.106 54.000 0.005 0.000 1.027 52 D CB 0.516 41.351 40.800 0.058 0.000 1.084 52 D HN 0.481 nan 8.370 nan 0.000 0.514 53 R N 2.400 122.698 120.500 -0.337 0.000 2.127 53 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 53 R C 1.830 178.095 176.300 -0.058 0.000 1.134 53 R CA 0.665 56.577 56.100 -0.313 0.000 0.975 53 R CB -0.446 29.601 30.300 -0.422 0.000 0.865 53 R HN 0.583 nan 8.270 nan 0.000 0.447 54 Q N 0.853 120.623 119.800 -0.049 0.000 2.084 54 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 54 Q C 2.107 178.133 176.000 0.042 0.000 0.978 54 Q CA 1.879 57.681 55.803 -0.001 0.000 0.844 54 Q CB 0.076 28.806 28.738 -0.013 0.000 0.898 54 Q HN 0.254 nan 8.270 nan 0.000 0.426 55 Q N -0.155 119.666 119.800 0.035 0.000 2.172 55 Q HA -0.038 4.302 4.340 -0.000 0.000 0.200 55 Q C 1.382 177.372 176.000 -0.016 0.000 0.964 55 Q CA 1.564 57.370 55.803 0.005 0.000 0.855 55 Q CB -0.264 28.452 28.738 -0.037 0.000 0.918 55 Q HN 0.374 nan 8.270 nan 0.000 0.444 56 A N -0.026 122.841 122.820 0.078 0.000 2.252 56 A HA 0.476 4.796 4.320 -0.000 0.000 0.207 56 A C 0.851 178.590 177.584 0.258 0.000 1.194 56 A CA 0.416 52.530 52.037 0.129 0.000 0.809 56 A CB -0.764 18.463 19.000 0.378 0.000 0.814 56 A HN 0.443 nan 8.150 nan 0.000 0.482 57 A N -0.271 122.701 122.820 0.253 0.000 2.484 57 A HA 0.450 4.770 4.320 -0.000 0.000 0.268 57 A C 1.515 179.317 177.584 0.363 0.000 1.114 57 A CA 0.531 52.738 52.037 0.283 0.000 0.780 57 A CB -0.936 18.180 19.000 0.193 0.000 1.061 57 A HN 1.913 nan 8.150 nan 0.000 0.505 58 G N 1.157 110.237 108.800 0.465 0.000 2.136 58 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 58 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 58 G C -0.187 174.618 174.900 -0.158 0.000 0.989 58 G CA 0.615 45.844 45.100 0.216 0.000 0.682 58 G HN 0.783 nan 8.290 nan 0.000 0.522 59 Y N -0.165 120.042 120.300 -0.156 0.000 2.549 59 Y HA 0.788 5.338 4.550 -0.000 0.000 0.339 59 Y C 0.811 176.383 175.900 -0.546 0.000 1.053 59 Y CA -0.644 57.240 58.100 -0.360 0.000 1.105 59 Y CB 1.576 39.926 38.460 -0.182 0.000 1.258 59 Y HN 0.484 nan 8.280 nan 0.000 0.478 60 R N 0.364 120.639 120.500 -0.375 0.000 2.869 60 R HA 0.692 5.031 4.340 -0.000 0.000 0.263 60 R C -1.927 174.262 176.300 -0.185 0.000 1.066 60 R CA -1.104 54.822 56.100 -0.289 0.000 0.960 60 R CB 1.020 31.053 30.300 -0.444 0.000 1.221 60 R HN 0.547 nan 8.270 nan 0.000 0.474 61 L N 1.598 122.754 121.223 -0.112 0.000 2.453 61 L HA 0.106 4.446 4.340 -0.000 0.000 0.272 61 L C 0.397 177.194 176.870 -0.122 0.000 1.182 61 L CA -0.239 54.512 54.840 -0.148 0.000 0.858 61 L CB 0.321 42.355 42.059 -0.043 0.000 1.120 61 L HN 0.645 nan 8.230 nan 0.000 0.474 62 N N 5.699 124.326 118.700 -0.121 0.000 3.245 62 N HA 0.234 4.974 4.740 -0.000 0.000 0.296 62 N C -0.807 174.671 175.510 -0.054 0.000 1.254 62 N CA -0.166 52.836 53.050 -0.080 0.000 1.190 62 N CB -0.259 38.185 38.487 -0.072 0.000 1.460 62 N HN 0.502 nan 8.380 nan 0.000 0.538 63 I N -2.406 118.145 120.570 -0.032 0.000 3.042 63 I HA 0.705 4.875 4.170 -0.000 0.000 0.310 63 I C -2.432 173.705 176.117 0.033 0.000 1.117 63 I CA -2.602 58.696 61.300 -0.004 0.000 1.003 63 I CB 1.919 39.919 38.000 -0.001 0.000 1.228 63 I HN -0.093 nan 8.210 nan 0.000 0.443 64 P HA 0.034 nan 4.420 nan 0.000 0.264 64 P C -0.157 177.208 177.300 0.109 0.000 1.183 64 P CA 0.077 63.216 63.100 0.064 0.000 0.763 64 P CB 0.417 32.144 31.700 0.044 0.000 0.807 65 A N 3.004 125.915 122.820 0.151 0.000 2.567 65 A HA 0.358 4.678 4.320 -0.000 0.000 0.240 65 A C 1.587 179.248 177.584 0.129 0.000 1.053 65 A CA 0.900 53.063 52.037 0.209 0.000 0.755 65 A CB -1.280 17.824 19.000 0.174 0.000 0.978 65 A HN 0.923 nan 8.150 nan 0.000 0.507 66 G N 1.605 110.493 108.800 0.147 0.000 2.234 66 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.235 66 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.235 66 G C 0.724 175.682 174.900 0.097 0.000 0.997 66 G CA 0.987 46.148 45.100 0.102 0.000 0.623 66 G HN 2.049 nan 8.290 nan 0.000 0.514 67 T N -1.332 113.280 114.554 0.098 0.000 2.814 67 T HA 0.892 5.242 4.350 -0.000 0.000 0.284 67 T C 0.289 175.039 174.700 0.083 0.000 0.998 67 T CA 0.743 62.885 62.100 0.071 0.000 0.935 67 T CB 2.042 70.939 68.868 0.048 0.000 1.167 67 T HN 1.992 nan 8.240 nan 0.000 0.545 68 A N -0.413 122.438 122.820 0.052 0.000 2.602 68 A HA 0.699 5.019 4.320 -0.000 0.000 0.290 68 A C -1.294 176.289 177.584 -0.003 0.000 1.114 68 A CA -0.847 51.223 52.037 0.055 0.000 0.683 68 A CB 1.498 20.536 19.000 0.063 0.000 1.281 68 A HN 0.871 nan 8.150 nan 0.000 0.416 69 V N 1.037 120.939 119.914 -0.020 0.000 2.487 69 V HA 0.595 4.715 4.120 -0.000 0.000 0.298 69 V C 0.141 176.072 176.094 -0.273 0.000 1.028 69 V CA -0.541 61.648 62.300 -0.184 0.000 0.860 69 V CB 1.572 33.249 31.823 -0.242 0.000 0.991 69 V HN 0.948 nan 8.190 nan 0.000 0.427 70 R N 3.598 123.896 120.500 -0.337 0.000 2.540 70 R HA 0.644 4.984 4.340 -0.000 0.000 0.287 70 R C -1.759 174.271 176.300 -0.450 0.000 0.980 70 R CA -0.387 55.574 56.100 -0.233 0.000 0.966 70 R CB 1.077 31.319 30.300 -0.098 0.000 1.106 70 R HN 0.517 nan 8.270 nan 0.000 0.480 71 F N 2.715 122.672 119.950 0.012 0.000 2.500 71 F HA 0.298 4.825 4.527 -0.000 0.000 0.349 71 F C 0.028 175.836 175.800 0.012 0.000 1.127 71 F CA -0.883 57.127 58.000 0.016 0.000 0.998 71 F CB 1.554 40.568 39.000 0.024 0.000 1.237 71 F HN 0.339 nan 8.300 nan 0.000 0.439 72 E N 3.183 123.466 120.200 0.138 0.000 2.392 72 E HA 0.188 4.538 4.350 -0.000 0.000 0.259 72 E C -2.388 174.269 176.600 0.095 0.000 1.108 72 E CA -1.973 54.480 56.400 0.088 0.000 0.916 72 E CB 0.394 30.121 29.700 0.044 0.000 0.989 72 E HN 0.205 nan 8.360 nan 0.000 0.432 73 P HA -0.015 nan 4.420 nan 0.000 0.261 73 P C 0.568 177.884 177.300 0.027 0.000 1.183 73 P CA 1.200 64.326 63.100 0.043 0.000 0.761 73 P CB 0.299 32.014 31.700 0.026 0.000 0.785 74 G N 1.709 110.516 108.800 0.012 0.000 2.179 74 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 74 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 74 G C 0.283 175.193 174.900 0.015 0.000 0.977 74 G CA -0.055 45.031 45.100 -0.024 0.000 0.641 74 G HN 0.632 nan 8.290 nan 0.000 0.533 75 Q N 0.214 120.055 119.800 0.069 0.000 2.394 75 Q HA 0.596 4.936 4.340 -0.000 0.000 0.248 75 Q C -0.011 176.070 176.000 0.134 0.000 0.992 75 Q CA 0.000 55.862 55.803 0.099 0.000 0.888 75 Q CB 0.470 29.288 28.738 0.132 0.000 1.257 75 Q HN 0.340 nan 8.270 nan 0.000 0.462 76 K N 1.982 122.454 120.400 0.119 0.000 2.513 76 K HA 0.481 4.801 4.320 -0.000 0.000 0.251 76 K C -1.695 174.974 176.600 0.115 0.000 0.939 76 K CA -0.682 55.681 56.287 0.127 0.000 0.793 76 K CB 1.267 33.818 32.500 0.085 0.000 1.241 76 K HN 0.786 nan 8.250 nan 0.000 0.431 77 R N 1.039 121.624 120.500 0.141 0.000 2.712 77 R HA 0.292 4.632 4.340 -0.000 0.000 0.272 77 R C -1.675 174.672 176.300 0.079 0.000 1.032 77 R CA -1.118 55.037 56.100 0.092 0.000 0.874 77 R CB 1.264 31.605 30.300 0.068 0.000 1.256 77 R HN 0.485 nan 8.270 nan 0.000 0.468 78 E N 1.974 122.188 120.200 0.022 0.000 2.156 78 E HA 0.425 4.775 4.350 -0.000 0.000 0.279 78 E C -0.711 175.860 176.600 -0.049 0.000 0.965 78 E CA -0.967 55.425 56.400 -0.013 0.000 0.789 78 E CB 1.736 31.421 29.700 -0.025 0.000 1.098 78 E HN 0.508 nan 8.360 nan 0.000 0.397 79 V N 1.004 120.861 119.914 -0.096 0.000 2.919 79 V HA 0.587 4.707 4.120 -0.000 0.000 0.316 79 V C -0.420 175.543 176.094 -0.219 0.000 1.077 79 V CA -0.955 61.249 62.300 -0.161 0.000 0.977 79 V CB 1.722 33.417 31.823 -0.213 0.000 1.039 79 V HN 0.799 nan 8.190 nan 0.000 0.441 80 E N 1.625 121.699 120.200 -0.210 0.000 2.171 80 E HA 0.599 4.949 4.350 -0.000 0.000 0.271 80 E C -1.749 174.706 176.600 -0.240 0.000 0.916 80 E CA -0.775 55.506 56.400 -0.199 0.000 0.774 80 E CB 1.731 31.355 29.700 -0.126 0.000 1.128 80 E HN 0.638 nan 8.360 nan 0.000 0.403 81 L N 3.592 124.661 121.223 -0.258 0.000 2.334 81 L HA 0.557 4.897 4.340 -0.000 0.000 0.270 81 L C -0.610 176.265 176.870 0.007 0.000 1.018 81 L CA -0.907 53.808 54.840 -0.209 0.000 0.811 81 L CB 1.648 43.505 42.059 -0.337 0.000 1.271 81 L HN 0.418 nan 8.230 nan 0.000 0.443 82 V N 1.318 121.278 119.914 0.075 0.000 2.709 82 V HA 0.839 4.959 4.120 -0.000 0.000 0.308 82 V C -0.296 175.773 176.094 -0.043 0.000 1.062 82 V CA -0.769 61.578 62.300 0.078 0.000 0.901 82 V CB 1.918 33.728 31.823 -0.022 0.000 1.003 82 V HN 0.934 nan 8.190 nan 0.000 0.425 83 A N 5.816 128.501 122.820 -0.225 0.000 2.477 83 A HA 0.539 4.858 4.320 -0.000 0.000 0.246 83 A C -0.208 177.252 177.584 -0.207 0.000 1.078 83 A CA 0.003 51.708 52.037 -0.555 0.000 0.770 83 A CB -0.174 18.481 19.000 -0.575 0.000 1.011 83 A HN 0.689 nan 8.150 nan 0.000 0.494 84 F N 0.732 120.550 119.950 -0.220 0.000 2.539 84 F HA 0.368 4.895 4.527 -0.000 0.000 0.340 84 F C 1.033 176.774 175.800 -0.098 0.000 1.185 84 F CA 0.827 58.761 58.000 -0.111 0.000 1.333 84 F CB 0.601 39.546 39.000 -0.092 0.000 1.152 84 F HN 0.799 nan 8.300 nan 0.000 0.602 85 A N 0.703 123.623 122.820 0.165 0.000 3.988 85 A HA 0.816 5.136 4.320 -0.000 0.000 0.178 85 A C 0.817 178.397 177.584 -0.006 0.000 0.740 85 A CA -0.041 52.027 52.037 0.051 0.000 0.806 85 A CB -0.142 18.879 19.000 0.036 0.000 1.517 85 A HN 1.481 nan 8.150 nan 0.000 0.811 86 G N -0.639 108.129 108.800 -0.054 0.000 2.591 86 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.298 86 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.298 86 G C 0.536 175.347 174.900 -0.148 0.000 1.195 86 G CA 1.263 46.263 45.100 -0.166 0.000 0.989 86 G HN 1.174 nan 8.290 nan 0.000 0.551 87 H N 1.418 120.483 119.070 -0.009 0.000 2.548 87 H HA 0.331 4.887 4.556 -0.000 0.000 0.265 87 H C 1.290 176.612 175.328 -0.011 0.000 0.969 87 H CA 0.273 56.321 56.048 -0.001 0.000 1.155 87 H CB 0.159 29.929 29.762 0.013 0.000 1.394 87 H HN 0.518 nan 8.280 nan 0.000 0.570 88 R N 0.015 120.553 120.500 0.062 0.000 3.267 88 R HA -0.141 4.199 4.340 -0.000 0.000 0.254 88 R C -0.982 175.316 176.300 -0.003 0.000 0.993 88 R CA 0.288 56.400 56.100 0.021 0.000 0.670 88 R CB -1.654 28.668 30.300 0.037 0.000 1.125 88 R HN 0.328 nan 8.270 nan 0.000 0.434 89 A N 0.425 123.236 122.820 -0.015 0.000 2.319 89 A HA 0.619 4.939 4.320 -0.000 0.000 0.310 89 A C 0.028 177.525 177.584 -0.144 0.000 1.152 89 A CA -0.531 51.479 52.037 -0.046 0.000 0.783 89 A CB 1.521 20.610 19.000 0.148 0.000 1.184 89 A HN 0.070 nan 8.150 nan 0.000 0.474 90 V N 2.837 122.558 119.914 -0.322 0.000 2.370 90 V HA 0.557 4.677 4.120 -0.000 0.000 0.279 90 V C -0.996 174.852 176.094 -0.412 0.000 1.029 90 V CA -0.091 62.044 62.300 -0.274 0.000 0.870 90 V CB 0.469 32.070 31.823 -0.370 0.000 0.984 90 V HN 0.703 nan 8.190 nan 0.000 0.451 91 F N 2.844 122.831 119.950 0.061 0.000 2.547 91 F HA 0.845 5.372 4.527 -0.000 0.000 0.316 91 F C 0.706 176.442 175.800 -0.107 0.000 1.121 91 F CA 0.505 58.505 58.000 0.000 0.000 0.911 91 F CB 2.108 41.078 39.000 -0.049 0.000 1.179 91 F HN 0.864 nan 8.300 nan 0.000 0.443 92 G N 1.936 110.783 108.800 0.079 0.000 2.445 92 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.212 92 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.212 92 G C -0.210 174.662 174.900 -0.048 0.000 1.217 92 G CA -0.218 44.785 45.100 -0.161 0.000 1.002 92 G HN 0.879 nan 8.290 nan 0.000 0.574 93 F N -1.463 118.497 119.950 0.015 0.000 2.183 93 F HA -0.269 4.258 4.527 -0.000 0.000 0.318 93 F C 2.265 178.124 175.800 0.098 0.000 1.438 93 F CA 2.043 60.049 58.000 0.009 0.000 0.912 93 F CB -1.161 37.765 39.000 -0.123 0.000 4.134 93 F HN 0.580 nan 8.300 nan 0.000 0.137 94 R N 1.609 122.315 120.500 0.344 0.000 2.310 94 R HA 0.368 4.708 4.340 -0.000 0.000 0.202 94 R C 1.224 177.615 176.300 0.153 0.000 0.933 94 R CA 0.687 56.913 56.100 0.210 0.000 1.054 94 R CB -0.071 30.336 30.300 0.177 0.000 0.985 94 R HN 0.981 nan 8.270 nan 0.000 0.489 95 G N 1.673 110.577 108.800 0.173 0.000 2.182 95 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 95 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 95 G C 0.391 175.346 174.900 0.091 0.000 1.042 95 G CA 0.294 45.465 45.100 0.119 0.000 0.775 95 G HN 0.442 nan 8.290 nan 0.000 0.501 96 E N -1.257 119.010 120.200 0.111 0.000 2.299 96 E HA 0.161 4.511 4.350 -0.000 0.000 0.193 96 E C 2.387 179.016 176.600 0.048 0.000 0.998 96 E CA 1.033 57.479 56.400 0.076 0.000 0.851 96 E CB 0.398 30.147 29.700 0.082 0.000 0.795 96 E HN 0.718 nan 8.360 nan 0.000 0.492 97 V N -0.795 119.138 119.914 0.030 0.000 2.870 97 V HA 0.026 4.146 4.120 -0.000 0.000 0.232 97 V C 0.313 176.319 176.094 -0.147 0.000 1.161 97 V CA 0.189 62.459 62.300 -0.050 0.000 1.204 97 V CB 0.398 32.178 31.823 -0.071 0.000 1.003 97 V HN 0.163 nan 8.190 nan 0.000 0.499 98 M N 1.062 120.512 119.600 -0.249 0.000 2.253 98 M HA -0.087 4.393 4.480 -0.000 0.000 0.195 98 M C 0.282 176.159 176.300 -0.705 0.000 0.512 98 M CA 1.282 56.328 55.300 -0.423 0.000 0.442 98 M CB -2.869 29.705 32.600 -0.045 0.000 1.189 98 M HN 1.027 nan 8.290 nan 0.000 0.923 99 G N -0.514 107.689 108.800 -0.995 0.000 2.317 99 G HA2 0.539 4.499 3.960 -0.000 0.000 0.293 99 G HA3 0.539 4.499 3.960 -0.000 0.000 0.293 99 G C -3.373 171.288 174.900 -0.399 0.000 1.287 99 G CA -0.762 43.970 45.100 -0.613 0.000 0.850 99 G HN 0.120 nan 8.290 nan 0.000 0.515 100 P HA 0.570 nan 4.420 nan 0.000 0.274 100 P C -0.160 177.096 177.300 -0.072 0.000 1.231 100 P CA 0.306 63.356 63.100 -0.084 0.000 0.790 100 P CB 2.010 33.696 31.700 -0.023 0.000 0.951 101 L N 0.000 121.197 121.223 -0.043 0.000 2.949 101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 101 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 101 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 101 L HN 0.000 nan 8.230 nan 0.000 0.502