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 3ogy_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSKR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.283 177.300 -0.028 0.000 1.155 2 P CA 0.000 63.088 63.100 -0.019 0.000 0.800 2 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 3 K N 2.110 122.487 120.400 -0.038 0.000 2.160 3 K HA 0.027 4.347 4.320 -0.000 0.000 0.263 3 K C 0.610 177.177 176.600 -0.055 0.000 1.120 3 K CA -0.089 56.161 56.287 -0.062 0.000 1.115 3 K CB 0.197 32.654 32.500 -0.072 0.000 0.971 3 K HN 0.260 nan 8.250 nan 0.000 0.400 4 K N 1.919 122.293 120.400 -0.044 0.000 2.579 4 K HA -0.134 4.186 4.320 -0.000 0.000 0.277 4 K C -0.427 176.177 176.600 0.007 0.000 0.985 4 K CA 0.495 56.778 56.287 -0.006 0.000 1.088 4 K CB 0.263 32.781 32.500 0.030 0.000 0.836 4 K HN 0.218 nan 8.250 nan 0.000 0.487 5 V N 5.033 124.957 119.914 0.017 0.000 3.234 5 V HA 0.657 4.777 4.120 -0.000 0.000 0.317 5 V C -0.117 175.980 176.094 0.004 0.000 1.147 5 V CA -1.028 61.283 62.300 0.018 0.000 1.037 5 V CB 1.406 33.227 31.823 -0.004 0.000 1.148 5 V HN 0.728 nan 8.190 nan 0.000 0.455 6 L N 0.104 121.304 121.223 -0.038 0.000 2.672 6 L HA 0.388 4.728 4.340 -0.000 0.000 0.256 6 L C -1.139 175.666 176.870 -0.108 0.000 0.946 6 L CA -0.274 54.502 54.840 -0.108 0.000 0.889 6 L CB 2.768 44.668 42.059 -0.264 0.000 1.441 6 L HN 0.609 nan 8.230 nan 0.000 0.418 7 T N 0.759 115.258 114.554 -0.091 0.000 2.855 7 T HA 0.866 5.216 4.350 -0.000 0.000 0.281 7 T C -0.093 174.560 174.700 -0.079 0.000 1.007 7 T CA -0.308 61.747 62.100 -0.075 0.000 1.009 7 T CB 2.071 70.915 68.868 -0.041 0.000 0.983 7 T HN 0.905 nan 8.240 nan 0.000 0.455 8 G N 0.481 109.236 108.800 -0.075 0.000 2.356 8 G HA2 0.467 4.427 3.960 -0.000 0.000 0.294 8 G HA3 0.467 4.427 3.960 -0.000 0.000 0.294 8 G C -1.800 173.063 174.900 -0.063 0.000 1.423 8 G CA -0.640 44.421 45.100 -0.065 0.000 0.806 8 G HN 0.684 nan 8.290 nan 0.000 0.527 9 V N 0.325 120.204 119.914 -0.057 0.000 2.481 9 V HA 0.422 4.542 4.120 -0.000 0.000 0.286 9 V C 0.628 176.672 176.094 -0.083 0.000 1.042 9 V CA -0.649 61.617 62.300 -0.057 0.000 0.928 9 V CB 1.573 33.367 31.823 -0.048 0.000 0.986 9 V HN 0.618 nan 8.190 nan 0.000 0.462 10 V N 6.307 126.182 119.914 -0.064 0.000 2.421 10 V HA 0.027 4.147 4.120 -0.000 0.000 0.271 10 V C 1.066 177.104 176.094 -0.094 0.000 1.031 10 V CA 0.490 62.749 62.300 -0.068 0.000 1.032 10 V CB 0.940 32.751 31.823 -0.020 0.000 1.009 10 V HN 0.846 nan 8.190 nan 0.000 0.477 11 V N 2.022 121.833 119.914 -0.171 0.000 2.949 11 V HA 0.222 4.342 4.120 -0.000 0.000 0.245 11 V C 0.929 176.947 176.094 -0.127 0.000 1.086 11 V CA 0.682 62.834 62.300 -0.247 0.000 1.097 11 V CB 0.402 31.809 31.823 -0.693 0.000 0.762 11 V HN 0.658 nan 8.190 nan 0.000 0.470 12 S N 1.604 117.250 115.700 -0.090 0.000 2.500 12 S HA 0.458 4.928 4.470 -0.000 0.000 0.301 12 S C 0.032 174.632 174.600 -0.001 0.000 1.092 12 S CA -0.017 58.171 58.200 -0.020 0.000 1.030 12 S CB 1.627 64.825 63.200 -0.003 0.000 1.031 12 S HN 0.703 nan 8.310 nan 0.000 0.483 13 D N 2.899 123.309 120.400 0.017 0.000 2.527 13 D HA 0.122 4.762 4.640 -0.000 0.000 0.224 13 D C 0.028 176.347 176.300 0.032 0.000 1.217 13 D CA -0.259 53.758 54.000 0.028 0.000 0.819 13 D CB 0.108 40.927 40.800 0.031 0.000 1.061 13 D HN 0.381 nan 8.370 nan 0.000 0.515 14 K N 0.607 121.025 120.400 0.030 0.000 2.745 14 K HA 0.303 4.623 4.320 -0.000 0.000 0.223 14 K C 0.012 176.631 176.600 0.032 0.000 1.057 14 K CA 0.071 56.376 56.287 0.031 0.000 1.217 14 K CB 0.214 32.733 32.500 0.032 0.000 0.993 14 K HN 0.165 nan 8.250 nan 0.000 0.478 15 M N 0.298 119.920 119.600 0.036 0.000 2.530 15 M HA 0.207 4.687 4.480 -0.000 0.000 0.307 15 M C -0.837 175.490 176.300 0.046 0.000 1.161 15 M CA -0.673 54.651 55.300 0.040 0.000 0.903 15 M CB 2.180 34.805 32.600 0.043 0.000 1.711 15 M HN -0.012 nan 8.290 nan 0.000 0.451 16 Q N 3.370 123.198 119.800 0.045 0.000 2.325 16 Q HA 0.098 4.438 4.340 -0.000 0.000 0.256 16 Q C -0.581 175.461 176.000 0.071 0.000 1.142 16 Q CA 0.477 56.310 55.803 0.050 0.000 0.902 16 Q CB 0.143 28.906 28.738 0.042 0.000 1.350 16 Q HN 0.540 nan 8.270 nan 0.000 0.449 17 K N 0.483 120.928 120.400 0.076 0.000 3.192 17 K HA -0.145 4.175 4.320 -0.000 0.000 0.278 17 K C -0.815 175.871 176.600 0.143 0.000 1.164 17 K CA 0.728 57.077 56.287 0.103 0.000 0.816 17 K CB -1.636 30.946 32.500 0.137 0.000 1.256 17 K HN 0.579 nan 8.250 nan 0.000 0.497 18 T N -0.624 113.994 114.554 0.107 0.000 2.889 18 T HA 0.592 4.942 4.350 -0.000 0.000 0.315 18 T C -0.518 174.225 174.700 0.072 0.000 1.291 18 T CA -0.479 61.687 62.100 0.109 0.000 1.028 18 T CB 2.586 71.514 68.868 0.101 0.000 1.235 18 T HN 0.199 nan 8.240 nan 0.000 0.491 19 V N -1.187 118.761 119.914 0.057 0.000 3.040 19 V HA 0.893 5.013 4.120 -0.000 0.000 0.312 19 V C -0.551 175.548 176.094 0.008 0.000 1.115 19 V CA -0.871 61.445 62.300 0.026 0.000 0.998 19 V CB 2.033 33.865 31.823 0.014 0.000 1.042 19 V HN 0.852 nan 8.190 nan 0.000 0.433 20 T N 2.436 116.979 114.554 -0.018 0.000 2.756 20 T HA 0.578 4.928 4.350 -0.000 0.000 0.290 20 T C -0.319 174.338 174.700 -0.071 0.000 0.985 20 T CA -0.209 61.867 62.100 -0.040 0.000 0.955 20 T CB 1.007 69.838 68.868 -0.063 0.000 0.930 20 T HN 0.710 nan 8.240 nan 0.000 0.451 21 V N 5.311 125.193 119.914 -0.052 0.000 2.364 21 V HA 0.334 4.454 4.120 -0.000 0.000 0.272 21 V C 0.086 176.153 176.094 -0.044 0.000 1.036 21 V CA -0.987 61.270 62.300 -0.072 0.000 0.880 21 V CB 1.037 32.803 31.823 -0.096 0.000 0.991 21 V HN 0.642 nan 8.190 nan 0.000 0.460 22 L N 7.458 128.625 121.223 -0.093 0.000 2.360 22 L HA 0.475 4.815 4.340 -0.000 0.000 0.276 22 L C -0.186 176.676 176.870 -0.013 0.000 1.121 22 L CA 0.516 55.319 54.840 -0.061 0.000 0.845 22 L CB 1.181 43.159 42.059 -0.135 0.000 1.143 22 L HN 0.447 nan 8.230 nan 0.000 0.452 23 V N 5.391 125.334 119.914 0.048 0.000 2.448 23 V HA 0.438 4.558 4.120 -0.000 0.000 0.295 23 V C -0.050 176.077 176.094 0.057 0.000 1.025 23 V CA -0.787 61.531 62.300 0.029 0.000 0.859 23 V CB 1.530 33.365 31.823 0.019 0.000 0.988 23 V HN 0.775 nan 8.190 nan 0.000 0.431 24 E N 4.258 124.482 120.200 0.040 0.000 2.277 24 E HA 0.692 5.042 4.350 -0.000 0.000 0.274 24 E C -0.303 176.337 176.600 0.067 0.000 1.022 24 E CA -0.750 55.686 56.400 0.061 0.000 0.853 24 E CB 1.600 31.331 29.700 0.051 0.000 1.086 24 E HN 0.726 nan 8.360 nan 0.000 0.397 25 R N 1.164 121.724 120.500 0.100 0.000 2.604 25 R HA 0.306 4.646 4.340 -0.000 0.000 0.281 25 R C -1.077 175.340 176.300 0.194 0.000 1.020 25 R CA -0.927 55.245 56.100 0.121 0.000 0.899 25 R CB 1.333 31.696 30.300 0.106 0.000 1.205 25 R HN 0.488 nan 8.270 nan 0.000 0.450 26 Q N 2.782 122.695 119.800 0.189 0.000 2.297 26 Q HA 0.705 5.045 4.340 -0.000 0.000 0.268 26 Q C -0.893 175.321 176.000 0.357 0.000 1.045 26 Q CA -1.008 54.919 55.803 0.207 0.000 0.861 26 Q CB 2.273 31.067 28.738 0.094 0.000 1.344 26 Q HN 0.689 nan 8.270 nan 0.000 0.452 27 F N -3.657 116.316 119.950 0.039 0.000 2.725 27 F HA 0.528 5.055 4.527 -0.000 0.000 0.311 27 F C -3.283 172.549 175.800 0.054 0.000 1.121 27 F CA -2.407 55.616 58.000 0.037 0.000 0.978 27 F CB 0.670 39.687 39.000 0.028 0.000 1.274 27 F HN 0.279 nan 8.300 nan 0.000 0.440 28 P HA 0.093 nan 4.420 nan 0.000 0.271 28 P C -1.074 176.237 177.300 0.019 0.000 1.216 28 P CA 0.250 63.355 63.100 0.008 0.000 0.776 28 P CB 0.336 32.083 31.700 0.079 0.000 0.881 29 H N 5.789 124.783 119.070 -0.126 0.000 2.562 29 H HA 0.168 4.724 4.556 -0.000 0.000 0.314 29 H C -1.591 173.733 175.328 -0.007 0.000 1.079 29 H CA -2.282 53.714 56.048 -0.086 0.000 1.349 29 H CB 1.039 30.731 29.762 -0.116 0.000 1.432 29 H HN 0.252 nan 8.280 nan 0.000 0.479 30 P HA -0.152 nan 4.420 nan 0.000 0.231 30 P C 0.807 177.988 177.300 -0.198 0.000 1.154 30 P CA 0.769 63.725 63.100 -0.240 0.000 0.762 30 P CB 0.362 31.897 31.700 -0.275 0.000 0.790 31 L N -4.712 116.444 121.223 -0.113 0.000 3.857 31 L HA 0.256 4.596 4.340 -0.000 0.000 0.369 31 L C 1.077 177.931 176.870 -0.026 0.000 1.105 31 L CA 0.501 55.253 54.840 -0.148 0.000 1.360 31 L CB 0.007 41.807 42.059 -0.432 0.000 1.813 31 L HN -0.252 nan 8.230 nan 0.000 0.630 32 Y N -1.075 119.449 120.300 0.374 0.000 2.527 32 Y HA 0.515 5.065 4.550 -0.000 0.000 0.247 32 Y C 1.812 177.714 175.900 0.004 0.000 1.138 32 Y CA -0.113 57.993 58.100 0.009 0.000 1.228 32 Y CB 1.018 39.286 38.460 -0.319 0.000 1.252 32 Y HN 0.183 nan 8.280 nan 0.000 0.531 33 G N 1.575 110.523 108.800 0.246 0.000 4.754 33 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.222 33 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.222 33 G C 0.450 175.391 174.900 0.070 0.000 1.377 33 G CA 0.338 45.516 45.100 0.130 0.000 0.942 33 G HN 0.296 nan 8.290 nan 0.000 0.671 34 K N 1.385 121.799 120.400 0.023 0.000 2.475 34 K HA 0.071 4.391 4.320 -0.000 0.000 0.259 34 K C 0.809 177.377 176.600 -0.054 0.000 1.029 34 K CA 0.542 56.813 56.287 -0.027 0.000 1.137 34 K CB -0.007 32.455 32.500 -0.065 0.000 0.774 34 K HN 0.512 nan 8.250 nan 0.000 0.475 35 V N 6.577 126.455 119.914 -0.060 0.000 2.763 35 V HA 0.044 4.164 4.120 -0.000 0.000 0.306 35 V C 0.678 176.671 176.094 -0.168 0.000 1.059 35 V CA 0.224 62.458 62.300 -0.110 0.000 1.138 35 V CB 0.127 31.917 31.823 -0.055 0.000 0.940 35 V HN 0.648 nan 8.190 nan 0.000 0.489 36 I N 1.013 121.385 120.570 -0.329 0.000 2.608 36 I HA 0.647 4.817 4.170 -0.000 0.000 0.295 36 I C -0.522 175.478 176.117 -0.194 0.000 1.049 36 I CA -1.081 60.055 61.300 -0.274 0.000 1.063 36 I CB 2.131 39.941 38.000 -0.316 0.000 1.248 36 I HN 0.439 nan 8.210 nan 0.000 0.424 37 K N 4.866 125.239 120.400 -0.045 0.000 2.172 37 K HA 0.640 4.960 4.320 -0.000 0.000 0.276 37 K C -0.720 175.943 176.600 0.106 0.000 1.013 37 K CA -0.697 55.619 56.287 0.048 0.000 0.913 37 K CB 2.165 34.690 32.500 0.041 0.000 1.055 37 K HN 0.580 nan 8.250 nan 0.000 0.461 38 R N 0.329 120.937 120.500 0.180 0.000 2.799 38 R HA 0.404 4.744 4.340 -0.000 0.000 0.270 38 R C -1.451 174.935 176.300 0.143 0.000 1.010 38 R CA -0.382 55.829 56.100 0.185 0.000 0.916 38 R CB 2.002 32.474 30.300 0.286 0.000 1.228 38 R HN 0.885 nan 8.270 nan 0.000 0.469 39 S N 0.589 116.358 115.700 0.116 0.000 2.565 39 S HA 0.575 5.045 4.470 -0.000 0.000 0.269 39 S C -1.630 173.017 174.600 0.079 0.000 1.153 39 S CA -1.043 57.217 58.200 0.100 0.000 0.835 39 S CB 2.027 65.284 63.200 0.096 0.000 1.122 39 S HN 0.532 nan 8.310 nan 0.000 0.462 40 K N 0.435 120.881 120.400 0.078 0.000 2.477 40 K HA 0.487 4.807 4.320 -0.000 0.000 0.255 40 K C -1.580 175.025 176.600 0.008 0.000 0.952 40 K CA -0.755 55.533 56.287 0.001 0.000 0.826 40 K CB 1.797 34.248 32.500 -0.083 0.000 1.331 40 K HN 0.768 nan 8.250 nan 0.000 0.437 41 K N 2.343 122.680 120.400 -0.105 0.000 2.159 41 K HA 0.324 4.644 4.320 -0.000 0.000 0.266 41 K C -1.244 175.210 176.600 -0.242 0.000 0.975 41 K CA -0.705 55.539 56.287 -0.072 0.000 0.865 41 K CB 1.051 33.518 32.500 -0.056 0.000 1.087 41 K HN 0.343 nan 8.250 nan 0.000 0.446 42 Y N 1.263 121.452 120.300 -0.185 0.000 2.446 42 Y HA 0.308 4.858 4.550 0.000 0.000 0.345 42 Y C -0.053 175.766 175.900 -0.135 0.000 0.984 42 Y CA -1.079 56.881 58.100 -0.234 0.000 1.058 42 Y CB 1.325 39.493 38.460 -0.488 0.000 1.220 42 Y HN 0.217 nan 8.280 nan 0.000 0.455 43 L N 3.483 124.741 121.223 0.058 0.000 2.260 43 L HA 0.616 4.956 4.340 -0.000 0.000 0.289 43 L C -0.012 176.928 176.870 0.118 0.000 1.057 43 L CA -0.620 54.259 54.840 0.065 0.000 0.811 43 L CB 0.677 42.767 42.059 0.052 0.000 1.184 43 L HN 0.754 nan 8.230 nan 0.000 0.429 44 A N 2.809 125.686 122.820 0.094 0.000 2.288 44 A HA 0.360 4.680 4.320 -0.000 0.000 0.320 44 A C -0.515 177.159 177.584 0.150 0.000 1.217 44 A CA -0.582 51.525 52.037 0.117 0.000 0.840 44 A CB 0.435 19.451 19.000 0.025 0.000 1.179 44 A HN 0.723 nan 8.150 nan 0.000 0.504 45 H N 1.618 120.724 119.070 0.061 0.000 2.975 45 H HA 0.293 4.849 4.556 -0.000 0.000 0.303 45 H C -0.950 174.408 175.328 0.050 0.000 1.023 45 H CA 0.552 56.631 56.048 0.051 0.000 1.473 45 H CB 0.684 30.475 29.762 0.049 0.000 1.498 45 H HN 0.551 nan 8.280 nan 0.000 0.549 46 D N 7.104 127.460 120.400 -0.073 0.000 2.443 46 D HA 0.180 4.820 4.640 -0.000 0.000 0.281 46 D C -2.143 174.056 176.300 -0.167 0.000 1.210 46 D CA -1.998 51.949 54.000 -0.088 0.000 0.875 46 D CB 0.881 41.732 40.800 0.086 0.000 1.125 46 D HN 0.384 nan 8.370 nan 0.000 0.503 47 P HA -0.015 nan 4.420 nan 0.000 0.239 47 P C 0.179 177.440 177.300 -0.066 0.000 1.184 47 P CA 0.621 63.587 63.100 -0.223 0.000 0.760 47 P CB 0.384 31.920 31.700 -0.272 0.000 0.884 48 E N -0.467 119.705 120.200 -0.046 0.000 2.630 48 E HA 0.055 4.405 4.350 -0.000 0.000 0.218 48 E C 0.115 176.705 176.600 -0.017 0.000 0.977 48 E CA -0.367 56.017 56.400 -0.027 0.000 1.038 48 E CB 0.103 29.777 29.700 -0.042 0.000 1.051 48 E HN 0.016 nan 8.360 nan 0.000 0.487 49 E N 1.168 121.375 120.200 0.011 0.000 2.499 49 E HA -0.286 4.064 4.350 -0.000 0.000 0.247 49 E C 0.954 177.552 176.600 -0.004 0.000 1.257 49 E CA 1.277 57.693 56.400 0.027 0.000 0.717 49 E CB -0.886 28.826 29.700 0.020 0.000 1.264 49 E HN 0.547 nan 8.360 nan 0.000 0.407 50 K N -1.172 119.196 120.400 -0.055 0.000 2.432 50 K HA -0.063 4.257 4.320 -0.000 0.000 0.196 50 K C 0.376 176.767 176.600 -0.349 0.000 1.038 50 K CA 0.701 56.858 56.287 -0.216 0.000 0.986 50 K CB 0.066 32.378 32.500 -0.313 0.000 0.782 50 K HN 0.051 nan 8.250 nan 0.000 0.485 51 Y N 3.077 123.366 120.300 -0.019 0.000 2.335 51 Y HA 0.201 4.751 4.550 -0.000 0.000 0.339 51 Y C 0.380 176.273 175.900 -0.011 0.000 0.987 51 Y CA -1.124 56.967 58.100 -0.015 0.000 1.140 51 Y CB 1.119 39.569 38.460 -0.016 0.000 1.173 51 Y HN -0.046 nan 8.280 nan 0.000 0.486 52 K N 2.217 122.682 120.400 0.109 0.000 2.526 52 K HA 0.489 4.809 4.320 -0.000 0.000 0.256 52 K C -1.024 175.615 176.600 0.065 0.000 1.035 52 K CA -1.041 55.283 56.287 0.063 0.000 1.011 52 K CB 0.821 33.337 32.500 0.025 0.000 1.343 52 K HN 0.551 nan 8.250 nan 0.000 0.510 53 L N 0.249 121.495 121.223 0.038 0.000 2.281 53 L HA 0.342 4.682 4.340 -0.000 0.000 0.285 53 L C 0.733 177.616 176.870 0.023 0.000 1.074 53 L CA 1.553 56.409 54.840 0.026 0.000 0.817 53 L CB 0.105 42.177 42.059 0.021 0.000 1.168 53 L HN 1.017 nan 8.230 nan 0.000 0.434 54 G N 2.444 111.253 108.800 0.015 0.000 2.184 54 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.206 54 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.206 54 G C -0.241 174.671 174.900 0.019 0.000 0.995 54 G CA -0.032 45.075 45.100 0.012 0.000 0.651 54 G HN 0.629 nan 8.290 nan 0.000 0.511 55 D N 1.079 121.500 120.400 0.035 0.000 2.348 55 D HA 0.418 5.058 4.640 -0.000 0.000 0.253 55 D C 0.719 177.034 176.300 0.024 0.000 1.161 55 D CA -0.042 53.990 54.000 0.053 0.000 0.876 55 D CB 1.911 42.786 40.800 0.125 0.000 1.160 55 D HN 0.154 nan 8.370 nan 0.000 0.459 56 V N 3.090 123.015 119.914 0.018 0.000 2.455 56 V HA 0.290 4.410 4.120 -0.000 0.000 0.273 56 V C 0.673 176.765 176.094 -0.004 0.000 1.045 56 V CA -0.343 61.955 62.300 -0.003 0.000 0.976 56 V CB 0.856 32.679 31.823 0.000 0.000 0.993 56 V HN 0.365 nan 8.190 nan 0.000 0.475 57 V N 2.229 122.117 119.914 -0.042 0.000 3.160 57 V HA 0.661 4.781 4.120 -0.000 0.000 0.310 57 V C -0.644 175.398 176.094 -0.087 0.000 1.181 57 V CA -1.122 61.135 62.300 -0.072 0.000 1.047 57 V CB 2.177 33.894 31.823 -0.178 0.000 1.068 57 V HN 0.742 nan 8.190 nan 0.000 0.441 58 E N 1.165 121.312 120.200 -0.088 0.000 2.191 58 E HA 0.679 5.029 4.350 -0.000 0.000 0.274 58 E C -1.469 175.076 176.600 -0.091 0.000 0.948 58 E CA -0.761 55.594 56.400 -0.074 0.000 0.802 58 E CB 2.140 31.817 29.700 -0.038 0.000 1.137 58 E HN 0.457 nan 8.360 nan 0.000 0.397 59 I N 3.022 123.555 120.570 -0.062 0.000 2.582 59 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 59 I C -0.335 175.832 176.117 0.083 0.000 1.066 59 I CA -0.682 60.619 61.300 0.001 0.000 1.053 59 I CB 1.635 39.623 38.000 -0.019 0.000 1.241 59 I HN 0.574 nan 8.210 nan 0.000 0.421 60 I N 4.059 124.675 120.570 0.076 0.000 2.441 60 I HA 0.283 4.453 4.170 -0.000 0.000 0.295 60 I C 0.543 176.535 176.117 -0.208 0.000 0.994 60 I CA -0.576 60.716 61.300 -0.014 0.000 1.144 60 I CB 1.664 39.639 38.000 -0.043 0.000 1.314 60 I HN 0.710 nan 8.210 nan 0.000 0.445 61 E N 5.238 125.185 120.200 -0.422 0.000 2.672 61 E HA -0.023 4.327 4.350 -0.000 0.000 0.234 61 E C -0.842 175.482 176.600 -0.459 0.000 1.162 61 E CA 0.265 56.185 56.400 -0.800 0.000 0.952 61 E CB 0.324 29.768 29.700 -0.427 0.000 0.987 61 E HN 0.550 nan 8.360 nan 0.000 0.507 62 S N 3.552 118.980 115.700 -0.453 0.000 2.747 62 S HA 0.361 4.831 4.470 -0.000 0.000 0.300 62 S C -0.169 174.337 174.600 -0.156 0.000 1.121 62 S CA -0.966 57.115 58.200 -0.199 0.000 0.995 62 S CB 1.373 64.522 63.200 -0.085 0.000 1.113 62 S HN 0.555 nan 8.310 nan 0.000 0.547 63 R N 1.328 121.778 120.500 -0.083 0.000 2.543 63 R HA 0.175 4.515 4.340 -0.000 0.000 0.277 63 R C -2.830 173.441 176.300 -0.049 0.000 1.074 63 R CA -1.231 54.832 56.100 -0.061 0.000 1.076 63 R CB -0.375 29.902 30.300 -0.039 0.000 0.993 63 R HN 0.234 nan 8.270 nan 0.000 0.459 64 P HA -0.045 nan 4.420 nan 0.000 0.256 64 P C -0.138 177.136 177.300 -0.044 0.000 1.173 64 P CA 0.404 63.486 63.100 -0.029 0.000 0.768 64 P CB 0.228 31.916 31.700 -0.022 0.000 0.758 65 I N 1.324 121.859 120.570 -0.058 0.000 3.339 65 I HA 0.077 4.247 4.170 -0.000 0.000 0.285 65 I C 0.908 176.962 176.117 -0.106 0.000 1.201 65 I CA 0.778 62.000 61.300 -0.130 0.000 1.434 65 I CB -0.135 37.718 38.000 -0.245 0.000 1.152 65 I HN 0.391 nan 8.210 nan 0.000 0.443 66 S N -0.484 115.183 115.700 -0.055 0.000 2.622 66 S HA 0.291 4.761 4.470 -0.000 0.000 0.275 66 S C -0.680 173.915 174.600 -0.008 0.000 1.112 66 S CA -1.174 57.006 58.200 -0.033 0.000 0.837 66 S CB 0.811 63.989 63.200 -0.037 0.000 1.082 66 S HN 0.129 nan 8.310 nan 0.000 0.456 67 K N 0.637 121.034 120.400 -0.004 0.000 2.591 67 K HA -0.018 4.302 4.320 -0.000 0.000 0.280 67 K C 1.031 177.638 176.600 0.013 0.000 0.964 67 K CA 1.137 57.426 56.287 0.004 0.000 1.014 67 K CB 0.060 32.561 32.500 0.001 0.000 0.877 67 K HN 1.003 nan 8.250 nan 0.000 0.502 68 R N 0.666 121.177 120.500 0.018 0.000 3.953 68 R HA -0.221 4.119 4.340 -0.000 0.000 0.448 68 R C -0.895 175.435 176.300 0.049 0.000 1.016 68 R CA 2.372 58.483 56.100 0.019 0.000 1.398 68 R CB -1.302 29.002 30.300 0.006 0.000 2.021 68 R HN 0.660 nan 8.270 nan 0.000 0.538 69 K N 0.197 120.635 120.400 0.064 0.000 2.575 69 K HA 0.405 4.725 4.320 -0.000 0.000 0.236 69 K C -0.857 175.820 176.600 0.129 0.000 0.976 69 K CA -0.671 55.675 56.287 0.099 0.000 0.985 69 K CB 0.656 33.187 32.500 0.052 0.000 1.198 69 K HN 0.190 nan 8.250 nan 0.000 0.464 70 R N 3.323 123.981 120.500 0.262 0.000 2.711 70 R HA 0.295 4.635 4.340 -0.000 0.000 0.350 70 R C -1.555 174.864 176.300 0.197 0.000 1.146 70 R CA -0.195 56.026 56.100 0.202 0.000 1.190 70 R CB 0.419 30.805 30.300 0.145 0.000 1.312 70 R HN 0.343 nan 8.270 nan 0.000 0.635 71 F N -0.625 119.364 119.950 0.065 0.000 2.639 71 F HA 0.389 4.916 4.527 -0.000 0.000 0.326 71 F C -0.054 175.774 175.800 0.047 0.000 1.150 71 F CA -0.823 57.203 58.000 0.043 0.000 1.057 71 F CB 1.664 40.690 39.000 0.042 0.000 1.300 71 F HN -0.167 nan 8.300 nan 0.000 0.486 72 R N 1.418 122.008 120.500 0.149 0.000 2.500 72 R HA 0.690 5.030 4.340 -0.000 0.000 0.277 72 R C -1.012 175.309 176.300 0.036 0.000 1.026 72 R CA -1.018 55.150 56.100 0.114 0.000 1.058 72 R CB 1.696 32.045 30.300 0.083 0.000 1.078 72 R HN 0.356 nan 8.270 nan 0.000 0.509 73 V N 4.987 124.868 119.914 -0.055 0.000 2.421 73 V HA -0.076 4.044 4.120 -0.000 0.000 0.271 73 V C 1.605 177.609 176.094 -0.149 0.000 1.031 73 V CA 0.159 62.326 62.300 -0.221 0.000 1.032 73 V CB 0.406 31.895 31.823 -0.557 0.000 1.009 73 V HN 0.675 nan 8.190 nan 0.000 0.477 74 L N 5.935 127.095 121.223 -0.104 0.000 1.913 74 L HA 0.047 4.387 4.340 -0.000 0.000 0.217 74 L C 1.270 178.149 176.870 0.015 0.000 1.086 74 L CA 1.988 56.809 54.840 -0.033 0.000 0.772 74 L CB -0.161 41.883 42.059 -0.025 0.000 0.887 74 L HN 0.898 nan 8.230 nan 0.000 0.432 75 R N -1.561 118.950 120.500 0.017 0.000 2.831 75 R HA 0.486 4.826 4.340 -0.000 0.000 0.266 75 R C -1.078 175.298 176.300 0.127 0.000 1.051 75 R CA -0.967 55.204 56.100 0.118 0.000 0.943 75 R CB 0.993 31.338 30.300 0.075 0.000 1.228 75 R HN 0.041 nan 8.270 nan 0.000 0.467 76 L N 0.674 122.030 121.223 0.222 0.000 2.418 76 L HA 0.314 4.654 4.340 -0.000 0.000 0.265 76 L C -0.033 176.889 176.870 0.086 0.000 1.143 76 L CA 0.122 55.083 54.840 0.202 0.000 0.809 76 L CB 1.856 44.041 42.059 0.209 0.000 1.124 76 L HN 0.677 nan 8.230 nan 0.000 0.456 77 V N 1.428 121.378 119.914 0.060 0.000 3.473 77 V HA 0.267 4.387 4.120 -0.000 0.000 0.253 77 V C -0.694 175.417 176.094 0.029 0.000 1.340 77 V CA 0.548 62.868 62.300 0.032 0.000 1.103 77 V CB -0.095 31.736 31.823 0.014 0.000 0.881 77 V HN 0.918 nan 8.190 nan 0.000 0.451 78 E N -0.587 119.634 120.200 0.035 0.000 3.311 78 E HA 0.208 4.558 4.350 -0.000 0.000 0.384 78 E C -0.708 175.911 176.600 0.032 0.000 0.981 78 E CA -0.116 56.301 56.400 0.028 0.000 0.754 78 E CB 0.292 30.003 29.700 0.018 0.000 1.369 78 E HN -0.019 nan 8.360 nan 0.000 0.448 79 S N 1.887 117.606 115.700 0.032 0.000 2.572 79 S HA 0.461 4.931 4.470 -0.000 0.000 0.267 79 S C 1.077 175.689 174.600 0.021 0.000 1.361 79 S CA 1.293 59.512 58.200 0.030 0.000 1.009 79 S CB 0.390 63.602 63.200 0.020 0.000 0.888 79 S HN 1.526 nan 8.310 nan 0.000 0.553 80 G N 2.863 111.675 108.800 0.020 0.000 2.422 80 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.290 80 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.290 80 G C -0.079 174.830 174.900 0.014 0.000 1.059 80 G CA 0.018 45.127 45.100 0.015 0.000 1.242 80 G HN 0.689 nan 8.290 nan 0.000 0.520 81 R N 1.101 121.610 120.500 0.015 0.000 2.782 81 R HA 0.184 4.524 4.340 -0.000 0.000 0.293 81 R C 1.550 177.859 176.300 0.015 0.000 1.333 81 R CA -0.771 55.337 56.100 0.013 0.000 1.479 81 R CB 0.145 30.452 30.300 0.012 0.000 1.306 81 R HN 0.419 nan 8.270 nan 0.000 0.654 82 M N 0.889 120.498 119.600 0.016 0.000 2.700 82 M HA -0.089 4.391 4.480 -0.000 0.000 0.249 82 M C 1.024 177.337 176.300 0.023 0.000 1.082 82 M CA 1.174 56.486 55.300 0.020 0.000 1.077 82 M CB -0.540 32.072 32.600 0.019 0.000 1.477 82 M HN 0.230 nan 8.290 nan 0.000 0.529 83 D N 0.518 120.930 120.400 0.019 0.000 2.183 83 D HA -0.126 4.514 4.640 -0.000 0.000 0.203 83 D C 1.910 178.226 176.300 0.026 0.000 0.969 83 D CA 0.926 54.938 54.000 0.019 0.000 0.842 83 D CB -0.616 40.193 40.800 0.015 0.000 0.957 83 D HN 0.365 nan 8.370 nan 0.000 0.484 84 L N 0.284 121.524 121.223 0.029 0.000 2.209 84 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 84 L C 2.605 179.513 176.870 0.064 0.000 1.094 84 L CA 0.210 55.074 54.840 0.039 0.000 0.790 84 L CB -0.069 42.006 42.059 0.026 0.000 0.932 84 L HN -0.103 nan 8.230 nan 0.000 0.447 85 V N -0.177 119.769 119.914 0.054 0.000 2.490 85 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 85 V C 2.482 178.648 176.094 0.120 0.000 1.061 85 V CA 1.480 63.828 62.300 0.080 0.000 1.064 85 V CB -0.498 31.352 31.823 0.046 0.000 0.670 85 V HN 0.430 nan 8.190 nan 0.000 0.461 86 E N 0.298 120.541 120.200 0.071 0.000 2.017 86 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 86 E C 2.295 178.921 176.600 0.042 0.000 0.997 86 E CA 0.996 57.425 56.400 0.049 0.000 0.804 86 E CB -0.356 29.358 29.700 0.025 0.000 0.757 86 E HN 0.463 nan 8.360 nan 0.000 0.448 87 K N 0.744 121.172 120.400 0.045 0.000 2.107 87 K HA -0.218 4.102 4.320 -0.000 0.000 0.211 87 K C 2.125 178.746 176.600 0.036 0.000 1.049 87 K CA 1.338 57.643 56.287 0.031 0.000 0.927 87 K CB -1.024 31.502 32.500 0.042 0.000 0.714 87 K HN 0.296 nan 8.250 nan 0.000 0.452 88 Y N 1.092 121.374 120.300 -0.029 0.000 2.109 88 Y HA -0.118 4.432 4.550 0.000 0.000 0.285 88 Y C 2.285 178.151 175.900 -0.058 0.000 1.131 88 Y CA 1.336 59.415 58.100 -0.035 0.000 1.121 88 Y CB -0.602 37.849 38.460 -0.015 0.000 0.987 88 Y HN -0.068 nan 8.280 nan 0.000 0.495 89 L N -0.091 121.108 121.223 -0.041 0.000 2.187 89 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 89 L C 2.101 178.846 176.870 -0.208 0.000 1.100 89 L CA 0.772 55.528 54.840 -0.141 0.000 0.765 89 L CB -0.380 41.707 42.059 0.046 0.000 0.904 89 L HN 0.397 nan 8.230 nan 0.000 0.437 90 I N -1.024 119.449 120.570 -0.162 0.000 2.277 90 I HA -0.219 3.951 4.170 -0.000 0.000 0.243 90 I C 2.545 178.509 176.117 -0.256 0.000 1.094 90 I CA 1.069 62.273 61.300 -0.160 0.000 1.393 90 I CB -1.264 36.679 38.000 -0.096 0.000 1.078 90 I HN 0.306 nan 8.210 nan 0.000 0.417 91 R N 1.467 121.791 120.500 -0.294 0.000 2.112 91 R HA -0.260 4.080 4.340 -0.000 0.000 0.242 91 R C 2.565 178.436 176.300 -0.716 0.000 1.137 91 R CA 2.407 58.265 56.100 -0.404 0.000 0.944 91 R CB -0.295 29.811 30.300 -0.324 0.000 0.857 91 R HN 0.338 nan 8.270 nan 0.000 0.435 92 R N 0.458 120.536 120.500 -0.704 0.000 2.082 92 R HA -0.230 4.110 4.340 -0.000 0.000 0.234 92 R C 2.275 178.293 176.300 -0.471 0.000 1.136 92 R CA 2.230 57.916 56.100 -0.689 0.000 0.935 92 R CB -0.671 29.318 30.300 -0.517 0.000 0.842 92 R HN 0.386 nan 8.270 nan 0.000 0.430 93 Q N 0.130 119.753 119.800 -0.294 0.000 2.234 93 Q HA -0.176 4.164 4.340 -0.000 0.000 0.206 93 Q C 1.141 177.057 176.000 -0.139 0.000 0.980 93 Q CA 1.859 57.569 55.803 -0.156 0.000 0.869 93 Q CB -0.037 28.634 28.738 -0.111 0.000 0.912 93 Q HN 0.449 nan 8.270 nan 0.000 0.436 94 N N -0.608 117.954 118.700 -0.231 0.000 2.453 94 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 94 N C 0.790 176.291 175.510 -0.016 0.000 1.041 94 N CA 0.795 53.760 53.050 -0.142 0.000 0.900 94 N CB -0.187 38.192 38.487 -0.180 0.000 0.961 94 N HN 0.348 nan 8.380 nan 0.000 0.443 95 Y N 1.308 121.580 120.300 -0.047 0.000 2.293 95 Y HA -0.041 4.509 4.550 -0.000 0.000 0.291 95 Y C 2.008 177.892 175.900 -0.027 0.000 1.137 95 Y CA 0.370 58.447 58.100 -0.037 0.000 1.202 95 Y CB -0.495 37.938 38.460 -0.044 0.000 0.990 95 Y HN 0.226 nan 8.280 nan 0.000 0.537 96 E N -0.238 120.037 120.200 0.126 0.000 2.085 96 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 96 E C 2.170 178.799 176.600 0.049 0.000 0.994 96 E CA 1.780 58.220 56.400 0.066 0.000 0.801 96 E CB -0.215 29.506 29.700 0.036 0.000 0.743 96 E HN 0.456 nan 8.360 nan 0.000 0.453 97 S N 0.569 116.296 115.700 0.045 0.000 2.500 97 S HA -0.048 4.422 4.470 -0.000 0.000 0.239 97 S C 1.755 176.376 174.600 0.036 0.000 0.989 97 S CA 0.581 58.800 58.200 0.031 0.000 0.951 97 S CB -0.157 63.056 63.200 0.021 0.000 0.759 97 S HN 0.186 nan 8.310 nan 0.000 0.523 98 L N 1.599 122.854 121.223 0.054 0.000 2.554 98 L HA 0.172 4.512 4.340 -0.000 0.000 0.225 98 L C 1.737 178.617 176.870 0.016 0.000 1.104 98 L CA 0.274 55.139 54.840 0.043 0.000 0.866 98 L CB -0.675 41.425 42.059 0.070 0.000 1.047 98 L HN 0.436 nan 8.230 nan 0.000 0.468 99 S N -0.252 115.456 115.700 0.014 0.000 2.337 99 S HA 0.281 4.751 4.470 -0.000 0.000 0.258 99 S C 0.360 174.961 174.600 0.002 0.000 1.178 99 S CA -0.541 57.659 58.200 0.001 0.000 1.023 99 S CB 0.421 63.620 63.200 -0.001 0.000 1.136 99 S HN -0.052 nan 8.310 nan 0.000 0.458 100 K N 2.105 122.505 120.400 0.000 0.000 2.360 100 K HA 0.759 5.079 4.320 -0.000 0.000 0.235 100 K C 0.360 176.962 176.600 0.002 0.000 1.077 100 K CA -0.036 56.251 56.287 0.001 0.000 1.035 100 K CB -0.258 32.241 32.500 -0.002 0.000 1.623 100 K HN 0.819 nan 8.250 nan 0.000 0.462 101 R N 0.000 120.503 120.500 0.004 0.000 2.786 101 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 101 R CA 0.000 nan 56.100 nan 0.000 0.921 101 R CB 0.000 nan 30.300 nan 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535