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 2x82_1_D DATA FIRST_RESID 2 DATA SEQUENCE PVQHVGGTYT HIPLSPRTLN AWVKLVEEKK FGAEVVPGFQ ALSEGCTPYD DATA SEQUENCE INQMLNCVGD HQAAMQIIRE IINEEAAEWD VQHPIPAGPL PAGQLREPRG DATA SEQUENCE SDIAGTTSTV EEQIQWMFRP QNPVPVGNIY RRWIQIGLQK CVRMY 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 0.000 177.359 177.300 0.097 0.000 1.155 2 P CA 0.000 63.144 63.100 0.073 0.000 0.800 2 P CB 0.000 31.704 31.700 0.007 0.000 0.726 3 V N 0.952 120.934 119.914 0.114 0.000 2.409 3 V HA 0.476 4.595 4.120 -0.002 0.000 0.291 3 V C -0.023 176.115 176.094 0.073 0.000 1.020 3 V CA -0.593 61.781 62.300 0.123 0.000 0.848 3 V CB 1.430 33.362 31.823 0.183 0.000 0.990 3 V HN 0.610 nan 8.190 nan 0.000 0.430 4 Q N 3.400 123.236 119.800 0.060 0.000 2.257 4 Q HA 0.527 4.866 4.340 -0.002 0.000 0.255 4 Q C -0.516 175.551 176.000 0.112 0.000 0.920 4 Q CA -0.581 55.253 55.803 0.052 0.000 0.927 4 Q CB 1.806 30.546 28.738 0.003 0.000 1.229 4 Q HN 0.827 nan 8.270 nan 0.000 0.433 5 H N 2.272 121.327 119.070 -0.023 0.000 2.489 5 H HA 0.548 5.103 4.556 -0.002 0.000 0.322 5 H C -0.978 174.285 175.328 -0.109 0.000 1.091 5 H CA -0.763 55.230 56.048 -0.091 0.000 1.291 5 H CB 1.319 31.006 29.762 -0.126 0.000 1.436 5 H HN 0.639 nan 8.280 nan 0.000 0.480 6 V N 0.643 120.258 119.914 -0.498 0.000 3.147 6 V HA 0.413 4.532 4.120 -0.002 0.000 0.299 6 V C 0.787 176.618 176.094 -0.438 0.000 1.302 6 V CA -0.320 61.748 62.300 -0.388 0.000 1.015 6 V CB 1.212 32.923 31.823 -0.187 0.000 1.086 6 V HN 0.926 nan 8.190 nan 0.000 0.437 7 G N 0.556 109.164 108.800 -0.320 0.000 2.200 7 G HA2 0.071 4.029 3.960 -0.002 0.000 0.268 7 G HA3 0.071 4.029 3.960 -0.002 0.000 0.268 7 G C 1.749 176.495 174.900 -0.257 0.000 0.986 7 G CA 1.788 46.748 45.100 -0.234 0.000 0.677 7 G HN 2.979 nan 8.290 nan 0.000 0.532 8 G N -3.056 105.490 108.800 -0.424 0.000 2.213 8 G HA2 0.041 4.000 3.960 -0.002 0.000 0.226 8 G HA3 0.041 4.000 3.960 -0.002 0.000 0.226 8 G C 0.238 175.002 174.900 -0.228 0.000 0.992 8 G CA 0.788 45.707 45.100 -0.302 0.000 0.632 8 G HN 1.845 nan 8.290 nan 0.000 0.511 9 T N 0.781 115.171 114.554 -0.273 0.000 2.829 9 T HA 0.596 4.945 4.350 -0.002 0.000 0.280 9 T C -0.468 174.182 174.700 -0.084 0.000 0.999 9 T CA -0.585 61.434 62.100 -0.135 0.000 0.983 9 T CB 1.622 70.455 68.868 -0.059 0.000 0.968 9 T HN 0.243 nan 8.240 nan 0.000 0.446 10 Y N 2.402 122.811 120.300 0.182 0.000 2.465 10 Y HA 0.418 4.966 4.550 -0.002 0.000 0.331 10 Y C 1.635 177.557 175.900 0.036 0.000 1.102 10 Y CA -0.494 57.679 58.100 0.122 0.000 1.358 10 Y CB 0.228 38.624 38.460 -0.105 0.000 1.213 10 Y HN 0.784 nan 8.280 nan 0.000 0.525 11 T N -1.184 113.467 114.554 0.161 0.000 2.883 11 T HA 0.380 4.729 4.350 -0.002 0.000 0.284 11 T C -1.142 173.638 174.700 0.133 0.000 1.041 11 T CA -1.016 61.150 62.100 0.111 0.000 1.007 11 T CB 1.346 70.243 68.868 0.048 0.000 1.220 11 T HN 0.652 nan 8.240 nan 0.000 0.552 12 H N -0.216 118.865 119.070 0.018 0.000 2.502 12 H HA 0.700 5.255 4.556 -0.002 0.000 0.327 12 H C -0.921 174.422 175.328 0.025 0.000 1.099 12 H CA -0.967 55.092 56.048 0.018 0.000 1.323 12 H CB 0.576 30.320 29.762 -0.031 0.000 1.450 12 H HN 0.750 nan 8.280 nan 0.000 0.502 13 I N 7.622 127.883 120.570 -0.515 0.000 2.499 13 I HA 0.428 4.597 4.170 -0.002 0.000 0.288 13 I C -2.781 173.006 176.117 -0.550 0.000 1.048 13 I CA -2.717 58.310 61.300 -0.455 0.000 1.062 13 I CB 2.215 40.114 38.000 -0.168 0.000 1.238 13 I HN 0.564 nan 8.210 nan 0.000 0.426 14 P HA 0.158 nan 4.420 nan 0.000 0.274 14 P C -0.682 176.590 177.300 -0.047 0.000 1.237 14 P CA -0.262 62.762 63.100 -0.127 0.000 0.793 14 P CB 0.746 32.460 31.700 0.023 0.000 0.977 15 L N 0.846 122.074 121.223 0.009 0.000 2.525 15 L HA 0.001 4.339 4.340 -0.002 0.000 0.278 15 L C 1.593 178.467 176.870 0.007 0.000 1.218 15 L CA 0.137 54.976 54.840 -0.002 0.000 0.878 15 L CB -0.253 41.803 42.059 -0.005 0.000 1.127 15 L HN 0.521 nan 8.230 nan 0.000 0.492 16 S N 4.613 120.313 115.700 0.001 0.000 2.569 16 S HA 0.116 4.585 4.470 -0.002 0.000 0.274 16 S C -1.410 173.204 174.600 0.023 0.000 1.353 16 S CA -0.995 57.210 58.200 0.009 0.000 1.023 16 S CB 0.794 63.997 63.200 0.005 0.000 0.876 16 S HN 0.493 nan 8.310 nan 0.000 0.540 17 P HA -0.106 nan 4.420 nan 0.000 0.216 17 P C 1.308 178.631 177.300 0.039 0.000 1.150 17 P CA 1.287 64.408 63.100 0.036 0.000 0.837 17 P CB -0.040 31.678 31.700 0.030 0.000 0.786 18 R N -0.877 119.640 120.500 0.030 0.000 2.115 18 R HA -0.031 4.308 4.340 -0.002 0.000 0.230 18 R C 2.231 178.555 176.300 0.040 0.000 1.111 18 R CA 1.523 57.641 56.100 0.030 0.000 0.976 18 R CB -0.999 29.312 30.300 0.019 0.000 0.870 18 R HN 0.232 nan 8.270 nan 0.000 0.445 19 T N 1.576 116.153 114.554 0.038 0.000 2.770 19 T HA -0.021 4.328 4.350 -0.002 0.000 0.263 19 T C 1.933 176.690 174.700 0.094 0.000 1.039 19 T CA 0.812 62.939 62.100 0.046 0.000 1.142 19 T CB -0.114 68.762 68.868 0.014 0.000 0.868 19 T HN 0.099 nan 8.240 nan 0.000 0.435 20 L N 1.235 122.515 121.223 0.094 0.000 2.043 20 L HA -0.192 4.147 4.340 -0.002 0.000 0.212 20 L C 2.413 179.385 176.870 0.170 0.000 1.075 20 L CA 1.327 56.261 54.840 0.157 0.000 0.752 20 L CB -0.749 41.379 42.059 0.116 0.000 0.891 20 L HN 0.231 nan 8.230 nan 0.000 0.432 21 N N 0.063 118.822 118.700 0.098 0.000 2.166 21 N HA -0.149 4.590 4.740 -0.002 0.000 0.186 21 N C 1.844 177.390 175.510 0.060 0.000 1.019 21 N CA 1.401 54.489 53.050 0.064 0.000 0.856 21 N CB -0.367 38.143 38.487 0.039 0.000 0.993 21 N HN 0.343 nan 8.380 nan 0.000 0.426 22 A N 0.772 123.643 122.820 0.085 0.000 1.858 22 A HA -0.183 4.136 4.320 -0.002 0.000 0.216 22 A C 2.019 179.670 177.584 0.111 0.000 1.190 22 A CA 1.267 53.351 52.037 0.078 0.000 0.617 22 A CB -1.300 17.750 19.000 0.083 0.000 0.827 22 A HN 0.630 nan 8.150 nan 0.000 0.443 23 W N 0.827 122.108 121.300 -0.032 0.000 2.304 23 W HA -0.253 4.406 4.660 -0.002 0.000 0.315 23 W C 1.709 178.186 176.519 -0.071 0.000 1.233 23 W CA 2.318 59.640 57.345 -0.040 0.000 1.261 23 W CB -0.213 29.240 29.460 -0.012 0.000 1.150 23 W HN 0.210 nan 8.180 nan 0.000 0.494 24 V N 1.629 121.435 119.914 -0.179 0.000 2.358 24 V HA -0.298 3.821 4.120 -0.002 0.000 0.246 24 V C 2.545 178.470 176.094 -0.282 0.000 1.047 24 V CA 2.047 64.164 62.300 -0.304 0.000 1.035 24 V CB -0.806 30.959 31.823 -0.096 0.000 0.658 24 V HN 0.063 nan 8.190 nan 0.000 0.452 25 K N -0.291 120.011 120.400 -0.164 0.000 2.097 25 K HA -0.069 4.249 4.320 -0.002 0.000 0.205 25 K C 2.092 178.577 176.600 -0.191 0.000 1.050 25 K CA 1.044 57.250 56.287 -0.136 0.000 0.938 25 K CB -0.541 31.918 32.500 -0.069 0.000 0.718 25 K HN 0.339 nan 8.250 nan 0.000 0.442 26 L N 1.041 122.134 121.223 -0.217 0.000 2.046 26 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 26 L C 2.219 178.822 176.870 -0.444 0.000 1.077 26 L CA 1.103 55.798 54.840 -0.241 0.000 0.747 26 L CB -0.244 41.737 42.059 -0.130 0.000 0.896 26 L HN -0.160 nan 8.230 nan 0.000 0.432 27 V N 0.613 120.076 119.914 -0.751 0.000 2.237 27 V HA -0.315 3.804 4.120 -0.002 0.000 0.245 27 V C 2.531 178.197 176.094 -0.713 0.000 1.046 27 V CA 2.183 63.847 62.300 -1.060 0.000 1.007 27 V CB -0.831 30.083 31.823 -1.514 0.000 0.638 27 V HN 0.726 nan 8.190 nan 0.000 0.445 28 E N 0.241 120.173 120.200 -0.446 0.000 2.268 28 E HA -0.292 4.057 4.350 -0.002 0.000 0.195 28 E C 1.935 178.454 176.600 -0.135 0.000 0.995 28 E CA 1.350 57.630 56.400 -0.199 0.000 0.836 28 E CB -0.326 29.334 29.700 -0.066 0.000 0.763 28 E HN 0.624 nan 8.360 nan 0.000 0.491 29 E N 1.585 121.687 120.200 -0.163 0.000 2.070 29 E HA -0.183 4.166 4.350 -0.002 0.000 0.197 29 E C 1.263 177.825 176.600 -0.064 0.000 1.004 29 E CA 1.537 57.879 56.400 -0.098 0.000 0.805 29 E CB 0.185 29.825 29.700 -0.100 0.000 0.744 29 E HN 0.050 nan 8.360 nan 0.000 0.451 30 K N -0.161 120.193 120.400 -0.078 0.000 2.438 30 K HA 0.201 4.520 4.320 -0.002 0.000 0.206 30 K C -0.664 175.940 176.600 0.006 0.000 1.081 30 K CA -0.117 56.155 56.287 -0.025 0.000 1.053 30 K CB 0.788 33.279 32.500 -0.015 0.000 0.908 30 K HN 0.060 nan 8.250 nan 0.000 0.556 31 K N 0.571 120.940 120.400 -0.052 0.000 5.422 31 K HA -0.166 4.153 4.320 -0.002 0.000 0.441 31 K C -1.029 175.554 176.600 -0.028 0.000 1.132 31 K CA 0.241 56.524 56.287 -0.007 0.000 1.304 31 K CB -1.681 30.973 32.500 0.258 0.000 1.710 31 K HN 0.214 nan 8.250 nan 0.000 0.405 32 F N -1.832 117.869 119.950 -0.415 0.000 2.891 32 F HA -0.248 4.277 4.527 -0.004 0.000 0.272 32 F C 1.252 176.917 175.800 -0.225 0.000 1.004 32 F CA 1.017 58.757 58.000 -0.433 0.000 0.938 32 F CB -1.422 37.126 39.000 -0.753 0.000 0.939 32 F HN 0.551 nan 8.300 nan 0.000 0.833 33 G N 0.165 108.920 108.800 -0.075 0.000 2.539 33 G HA2 0.475 4.433 3.960 -0.002 0.000 0.258 33 G HA3 0.475 4.433 3.960 -0.002 0.000 0.258 33 G C 0.939 175.835 174.900 -0.005 0.000 1.202 33 G CA -0.314 44.775 45.100 -0.018 0.000 0.851 33 G HN 0.714 nan 8.290 nan 0.000 0.556 34 A N 0.498 123.329 122.820 0.019 0.000 2.042 34 A HA -0.154 4.165 4.320 -0.002 0.000 0.222 34 A C 2.141 179.745 177.584 0.033 0.000 1.167 34 A CA 2.123 54.179 52.037 0.031 0.000 0.649 34 A CB -0.334 18.684 19.000 0.031 0.000 0.809 34 A HN 0.779 nan 8.150 nan 0.000 0.457 35 E N 0.889 121.098 120.200 0.015 0.000 2.401 35 E HA -0.134 4.215 4.350 -0.002 0.000 0.199 35 E C 1.673 178.304 176.600 0.052 0.000 1.023 35 E CA 1.554 57.968 56.400 0.024 0.000 0.859 35 E CB -1.197 28.504 29.700 0.002 0.000 0.780 35 E HN 0.787 nan 8.360 nan 0.000 0.523 36 V N -1.539 118.399 119.914 0.040 0.000 2.809 36 V HA -0.104 4.015 4.120 -0.002 0.000 0.256 36 V C 2.232 178.489 176.094 0.271 0.000 1.080 36 V CA 0.823 63.198 62.300 0.126 0.000 1.102 36 V CB -0.416 31.387 31.823 -0.033 0.000 0.705 36 V HN 0.082 nan 8.190 nan 0.000 0.475 37 V N 0.943 120.961 119.914 0.174 0.000 2.239 37 V HA -0.021 4.097 4.120 -0.002 0.000 0.242 37 V C 0.485 176.687 176.094 0.180 0.000 1.038 37 V CA 2.568 64.974 62.300 0.176 0.000 1.002 37 V CB -1.625 30.264 31.823 0.110 0.000 0.641 37 V HN 0.498 nan 8.190 nan 0.000 0.449 38 P HA -0.090 nan 4.420 nan 0.000 0.218 38 P C 1.686 179.046 177.300 0.100 0.000 1.149 38 P CA 1.721 64.875 63.100 0.090 0.000 0.817 38 P CB -0.334 31.402 31.700 0.061 0.000 0.785 39 G N -0.471 108.420 108.800 0.150 0.000 2.446 39 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.217 39 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.217 39 G C 1.397 176.404 174.900 0.179 0.000 1.168 39 G CA 0.597 45.808 45.100 0.185 0.000 0.771 39 G HN 0.266 nan 8.290 nan 0.000 0.551 40 F N 0.899 120.897 119.950 0.080 0.000 2.206 40 F HA 0.035 4.562 4.527 -0.000 0.000 0.298 40 F C 2.823 178.517 175.800 -0.176 0.000 1.090 40 F CA 1.392 59.274 58.000 -0.197 0.000 1.323 40 F CB -0.078 38.790 39.000 -0.220 0.000 1.028 40 F HN 0.032 nan 8.300 nan 0.000 0.492 41 Q N 0.974 120.728 119.800 -0.077 0.000 2.047 41 Q HA -0.271 4.068 4.340 -0.002 0.000 0.211 41 Q C 2.480 178.317 176.000 -0.272 0.000 1.005 41 Q CA 2.264 57.971 55.803 -0.160 0.000 0.866 41 Q CB -1.216 27.516 28.738 -0.010 0.000 0.938 41 Q HN 0.557 nan 8.270 nan 0.000 0.414 42 A N -0.165 122.549 122.820 -0.176 0.000 1.970 42 A HA -0.011 4.308 4.320 -0.002 0.000 0.216 42 A C 2.192 179.651 177.584 -0.208 0.000 1.170 42 A CA 0.587 52.535 52.037 -0.148 0.000 0.645 42 A CB -0.384 18.573 19.000 -0.072 0.000 0.816 42 A HN 0.320 nan 8.150 nan 0.000 0.447 43 L N 0.205 121.257 121.223 -0.286 0.000 2.395 43 L HA -0.039 4.300 4.340 -0.002 0.000 0.218 43 L C 1.882 178.492 176.870 -0.433 0.000 1.130 43 L CA 1.260 55.917 54.840 -0.305 0.000 0.826 43 L CB 0.034 41.925 42.059 -0.280 0.000 0.941 43 L HN 0.534 nan 8.230 nan 0.000 0.451 44 S N -2.479 112.840 115.700 -0.636 0.000 2.664 44 S HA 0.120 4.589 4.470 -0.002 0.000 0.245 44 S C 0.356 174.709 174.600 -0.411 0.000 1.019 44 S CA -0.578 57.245 58.200 -0.629 0.000 0.996 44 S CB 0.056 62.552 63.200 -1.173 0.000 0.878 44 S HN 0.165 nan 8.310 nan 0.000 0.493 45 E N 1.782 121.803 120.200 -0.299 0.000 2.316 45 E HA 0.380 4.729 4.350 -0.002 0.000 0.275 45 E C 0.920 177.446 176.600 -0.123 0.000 1.029 45 E CA 0.786 57.073 56.400 -0.188 0.000 0.871 45 E CB 0.777 30.391 29.700 -0.143 0.000 1.022 45 E HN 0.685 nan 8.360 nan 0.000 0.418 46 G N 3.680 112.425 108.800 -0.091 0.000 2.221 46 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.265 46 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.265 46 G C 0.279 175.164 174.900 -0.025 0.000 1.041 46 G CA 0.275 45.351 45.100 -0.039 0.000 0.807 46 G HN 0.564 nan 8.290 nan 0.000 0.502 47 C N -0.071 119.191 119.300 -0.064 0.000 2.325 47 C HA 0.947 5.406 4.460 -0.002 0.000 0.370 47 C C 1.158 176.150 174.990 0.004 0.000 1.217 47 C CA 0.417 59.415 59.018 -0.032 0.000 2.254 47 C CB 1.338 29.019 27.740 -0.098 0.000 2.282 47 C HN 0.945 nan 8.230 nan 0.000 0.564 48 T N -1.120 113.472 114.554 0.065 0.000 2.932 48 T HA 0.396 4.745 4.350 -0.002 0.000 0.289 48 T C -2.239 172.529 174.700 0.112 0.000 1.039 48 T CA -1.465 60.680 62.100 0.075 0.000 1.024 48 T CB 1.463 70.396 68.868 0.110 0.000 1.090 48 T HN 0.331 nan 8.240 nan 0.000 0.496 49 P HA -0.125 nan 4.420 nan 0.000 0.217 49 P C 0.934 178.330 177.300 0.160 0.000 1.148 49 P CA 1.017 64.168 63.100 0.086 0.000 0.834 49 P CB -0.166 31.419 31.700 -0.192 0.000 0.783 50 Y N 0.611 120.914 120.300 0.005 0.000 2.220 50 Y HA -0.152 4.397 4.550 -0.000 0.000 0.291 50 Y C 1.829 177.761 175.900 0.053 0.000 1.129 50 Y CA 1.558 59.657 58.100 -0.001 0.000 1.161 50 Y CB -0.575 37.825 38.460 -0.100 0.000 0.997 50 Y HN -0.093 nan 8.280 nan 0.000 0.522 51 D N 0.604 121.061 120.400 0.094 0.000 2.097 51 D HA -0.185 4.453 4.640 -0.002 0.000 0.197 51 D C 2.297 178.571 176.300 -0.043 0.000 0.984 51 D CA 1.823 55.832 54.000 0.016 0.000 0.826 51 D CB -0.374 40.493 40.800 0.111 0.000 0.973 51 D HN 0.459 nan 8.370 nan 0.000 0.460 52 I N 1.471 122.055 120.570 0.024 0.000 2.300 52 I HA -0.272 3.897 4.170 -0.002 0.000 0.252 52 I C 1.736 177.889 176.117 0.059 0.000 1.119 52 I CA 0.911 62.236 61.300 0.041 0.000 1.384 52 I CB -0.286 37.779 38.000 0.107 0.000 1.062 52 I HN -0.058 nan 8.210 nan 0.000 0.426 53 N N 0.187 118.926 118.700 0.065 0.000 2.416 53 N HA -0.072 4.667 4.740 -0.002 0.000 0.177 53 N C 1.764 177.242 175.510 -0.053 0.000 1.036 53 N CA 0.609 53.683 53.050 0.040 0.000 0.901 53 N CB -0.009 38.508 38.487 0.050 0.000 0.976 53 N HN 0.473 nan 8.380 nan 0.000 0.444 54 Q N 0.209 119.917 119.800 -0.153 0.000 2.046 54 Q HA 0.006 4.345 4.340 -0.002 0.000 0.200 54 Q C 1.862 177.877 176.000 0.026 0.000 0.975 54 Q CA 0.987 56.723 55.803 -0.111 0.000 0.836 54 Q CB -0.174 28.472 28.738 -0.153 0.000 0.896 54 Q HN 0.404 nan 8.270 nan 0.000 0.428 55 M N 0.433 120.045 119.600 0.019 0.000 2.202 55 M HA -0.174 4.305 4.480 -0.002 0.000 0.262 55 M C 2.060 178.574 176.300 0.356 0.000 1.063 55 M CA 1.322 56.678 55.300 0.095 0.000 1.097 55 M CB -0.186 32.237 32.600 -0.294 0.000 1.382 55 M HN 0.172 nan 8.290 nan 0.000 0.413 56 L N -0.698 120.655 121.223 0.217 0.000 2.095 56 L HA -0.145 4.194 4.340 -0.002 0.000 0.204 56 L C 2.238 179.229 176.870 0.201 0.000 1.080 56 L CA 0.626 55.610 54.840 0.241 0.000 0.759 56 L CB -0.769 41.383 42.059 0.155 0.000 0.914 56 L HN 0.321 nan 8.230 nan 0.000 0.439 57 N N -0.076 118.707 118.700 0.137 0.000 2.149 57 N HA -0.193 4.545 4.740 -0.002 0.000 0.188 57 N C 1.902 177.487 175.510 0.124 0.000 1.019 57 N CA 1.610 54.725 53.050 0.108 0.000 0.857 57 N CB -0.384 38.139 38.487 0.061 0.000 0.997 57 N HN 0.371 nan 8.380 nan 0.000 0.426 58 C N 0.136 119.529 119.300 0.155 0.000 2.413 58 C HA -0.065 4.393 4.460 -0.002 0.000 0.277 58 C C 2.363 177.432 174.990 0.131 0.000 1.265 58 C CA 0.828 59.931 59.018 0.142 0.000 1.752 58 C CB -0.906 26.949 27.740 0.192 0.000 1.998 58 C HN 0.395 nan 8.230 nan 0.000 0.489 59 V N -0.842 119.179 119.914 0.179 0.000 3.342 59 V HA 0.423 4.541 4.120 -0.002 0.000 0.322 59 V C 1.750 178.025 176.094 0.302 0.000 1.370 59 V CA 0.942 63.380 62.300 0.231 0.000 1.170 59 V CB -0.874 30.995 31.823 0.077 0.000 1.101 59 V HN 0.356 nan 8.190 nan 0.000 0.442 60 G N 2.319 111.238 108.800 0.198 0.000 2.448 60 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.219 60 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.219 60 G C 0.963 175.940 174.900 0.127 0.000 1.127 60 G CA 1.110 46.305 45.100 0.157 0.000 0.766 60 G HN 0.831 nan 8.290 nan 0.000 0.552 61 D N -1.131 119.319 120.400 0.082 0.000 2.371 61 D HA -0.070 4.569 4.640 -0.002 0.000 0.234 61 D C 0.575 176.821 176.300 -0.090 0.000 1.049 61 D CA 0.205 54.196 54.000 -0.015 0.000 0.907 61 D CB -0.418 40.339 40.800 -0.072 0.000 0.891 61 D HN 0.357 nan 8.370 nan 0.000 0.531 62 H N 1.223 120.364 119.070 0.117 0.000 2.556 62 H HA 0.148 4.706 4.556 0.003 0.000 0.240 62 H C 0.707 176.108 175.328 0.122 0.000 1.543 62 H CA -0.326 55.821 56.048 0.165 0.000 1.287 62 H CB 0.953 30.898 29.762 0.304 0.000 1.529 62 H HN 0.171 nan 8.280 nan 0.000 0.553 63 Q N 1.426 121.313 119.800 0.146 0.000 2.364 63 Q HA -0.037 4.302 4.340 -0.002 0.000 0.207 63 Q C 1.968 178.015 176.000 0.077 0.000 0.970 63 Q CA 0.587 56.447 55.803 0.095 0.000 0.888 63 Q CB 0.300 29.070 28.738 0.053 0.000 0.951 63 Q HN 0.685 nan 8.270 nan 0.000 0.469 64 A N 0.867 123.744 122.820 0.094 0.000 1.835 64 A HA -0.128 4.191 4.320 -0.002 0.000 0.215 64 A C 2.308 179.932 177.584 0.067 0.000 1.199 64 A CA 2.004 54.067 52.037 0.042 0.000 0.615 64 A CB -1.018 17.951 19.000 -0.052 0.000 0.838 64 A HN 0.381 nan 8.150 nan 0.000 0.444 65 A N -1.089 121.811 122.820 0.134 0.000 1.927 65 A HA -0.242 4.077 4.320 -0.002 0.000 0.220 65 A C 2.146 179.660 177.584 -0.116 0.000 1.185 65 A CA 2.467 54.394 52.037 -0.183 0.000 0.639 65 A CB -0.593 17.810 19.000 -0.995 0.000 0.820 65 A HN 0.448 nan 8.150 nan 0.000 0.451 66 M N -1.098 118.503 119.600 0.001 0.000 2.213 66 M HA -0.153 4.326 4.480 -0.002 0.000 0.263 66 M C 2.163 178.474 176.300 0.018 0.000 1.062 66 M CA 1.965 57.285 55.300 0.034 0.000 1.105 66 M CB -1.258 31.389 32.600 0.080 0.000 1.385 66 M HN 0.662 nan 8.290 nan 0.000 0.417 67 Q N 0.724 120.531 119.800 0.012 0.000 2.083 67 Q HA 0.008 4.347 4.340 -0.002 0.000 0.198 67 Q C 1.881 177.876 176.000 -0.008 0.000 0.969 67 Q CA 1.400 57.207 55.803 0.006 0.000 0.838 67 Q CB -0.325 28.416 28.738 0.004 0.000 0.900 67 Q HN 0.552 nan 8.270 nan 0.000 0.436 68 I N 0.048 120.604 120.570 -0.023 0.000 2.194 68 I HA -0.291 3.877 4.170 -0.002 0.000 0.246 68 I C 2.031 178.126 176.117 -0.036 0.000 1.093 68 I CA 1.216 62.496 61.300 -0.034 0.000 1.355 68 I CB -0.316 37.656 38.000 -0.046 0.000 1.046 68 I HN 0.252 nan 8.210 nan 0.000 0.413 69 I N -0.022 120.523 120.570 -0.042 0.000 2.353 69 I HA -0.226 3.943 4.170 -0.002 0.000 0.248 69 I C 2.769 178.896 176.117 0.016 0.000 1.119 69 I CA 0.990 62.275 61.300 -0.024 0.000 1.417 69 I CB -0.351 37.629 38.000 -0.032 0.000 1.078 69 I HN 0.132 nan 8.210 nan 0.000 0.421 70 R N 1.043 121.558 120.500 0.025 0.000 2.081 70 R HA -0.196 4.142 4.340 -0.002 0.000 0.235 70 R C 2.144 178.456 176.300 0.021 0.000 1.131 70 R CA 1.634 57.759 56.100 0.041 0.000 0.960 70 R CB -0.080 30.244 30.300 0.039 0.000 0.856 70 R HN 0.374 nan 8.270 nan 0.000 0.436 71 E N -0.043 120.158 120.200 0.001 0.000 2.118 71 E HA -0.197 4.152 4.350 -0.002 0.000 0.195 71 E C 1.866 178.446 176.600 -0.034 0.000 0.992 71 E CA 1.028 57.419 56.400 -0.016 0.000 0.804 71 E CB 0.035 29.724 29.700 -0.019 0.000 0.741 71 E HN 0.313 nan 8.360 nan 0.000 0.458 72 I N 0.664 121.216 120.570 -0.029 0.000 2.353 72 I HA -0.200 3.969 4.170 -0.002 0.000 0.248 72 I C 2.266 178.331 176.117 -0.087 0.000 1.119 72 I CA 1.123 62.391 61.300 -0.054 0.000 1.417 72 I CB -0.774 37.210 38.000 -0.026 0.000 1.078 72 I HN 0.149 nan 8.210 nan 0.000 0.421 73 I N 1.080 121.653 120.570 0.005 0.000 2.202 73 I HA -0.290 3.879 4.170 -0.002 0.000 0.242 73 I C 2.262 178.314 176.117 -0.109 0.000 1.091 73 I CA 1.105 62.429 61.300 0.041 0.000 1.368 73 I CB -0.528 37.621 38.000 0.249 0.000 1.058 73 I HN 0.214 nan 8.210 nan 0.000 0.410 74 N N 0.925 119.594 118.700 -0.052 0.000 2.061 74 N HA -0.228 4.510 4.740 -0.002 0.000 0.193 74 N C 1.759 177.196 175.510 -0.122 0.000 1.030 74 N CA 1.538 54.551 53.050 -0.061 0.000 0.856 74 N CB -0.383 38.087 38.487 -0.029 0.000 1.023 74 N HN 0.459 nan 8.380 nan 0.000 0.424 75 E N 0.432 120.543 120.200 -0.147 0.000 2.031 75 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 75 E C 1.676 178.113 176.600 -0.272 0.000 0.994 75 E CA 0.946 57.245 56.400 -0.167 0.000 0.800 75 E CB 0.058 29.672 29.700 -0.143 0.000 0.752 75 E HN 0.347 nan 8.360 nan 0.000 0.447 76 E N 0.169 120.061 120.200 -0.513 0.000 2.112 76 E HA -0.074 4.275 4.350 -0.002 0.000 0.190 76 E C 2.017 178.117 176.600 -0.834 0.000 0.979 76 E CA 0.792 56.696 56.400 -0.826 0.000 0.814 76 E CB -0.184 28.567 29.700 -1.581 0.000 0.762 76 E HN 0.215 nan 8.360 nan 0.000 0.460 77 A N 1.847 124.154 122.820 -0.854 0.000 1.902 77 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 77 A C 2.451 180.020 177.584 -0.024 0.000 1.181 77 A CA 2.099 53.979 52.037 -0.262 0.000 0.623 77 A CB -0.623 18.340 19.000 -0.061 0.000 0.818 77 A HN 0.261 nan 8.150 nan 0.000 0.443 78 A N -0.277 122.498 122.820 -0.076 0.000 1.883 78 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 78 A C 1.955 179.548 177.584 0.013 0.000 1.186 78 A CA 1.733 53.761 52.037 -0.016 0.000 0.624 78 A CB -0.568 18.409 19.000 -0.038 0.000 0.822 78 A HN 0.641 nan 8.150 nan 0.000 0.444 79 E N -1.400 118.789 120.200 -0.018 0.000 2.072 79 E HA -0.193 4.156 4.350 -0.002 0.000 0.191 79 E C 1.879 178.536 176.600 0.097 0.000 0.985 79 E CA 0.919 57.326 56.400 0.012 0.000 0.801 79 E CB -0.261 29.427 29.700 -0.021 0.000 0.750 79 E HN 0.861 nan 8.360 nan 0.000 0.452 80 W N 2.508 123.805 121.300 -0.005 0.000 2.335 80 W HA -0.220 4.439 4.660 -0.002 0.000 0.311 80 W C 1.194 177.778 176.519 0.109 0.000 1.213 80 W CA 1.654 59.051 57.345 0.088 0.000 1.274 80 W CB -0.256 29.266 29.460 0.102 0.000 1.148 80 W HN 0.065 nan 8.180 nan 0.000 0.498 81 D N 0.216 120.816 120.400 0.333 0.000 2.123 81 D HA -0.172 4.466 4.640 -0.002 0.000 0.196 81 D C 2.257 178.608 176.300 0.086 0.000 0.992 81 D CA 1.693 55.821 54.000 0.215 0.000 0.833 81 D CB -0.653 40.244 40.800 0.163 0.000 0.954 81 D HN 0.052 nan 8.370 nan 0.000 0.455 82 V N 0.749 120.691 119.914 0.046 0.000 2.515 82 V HA -0.166 3.953 4.120 -0.002 0.000 0.250 82 V C 1.992 178.050 176.094 -0.059 0.000 1.058 82 V CA 1.398 63.694 62.300 -0.006 0.000 1.064 82 V CB -0.294 31.522 31.823 -0.012 0.000 0.675 82 V HN 0.253 nan 8.190 nan 0.000 0.461 83 Q N -1.121 118.625 119.800 -0.090 0.000 2.319 83 Q HA 0.116 4.455 4.340 -0.002 0.000 0.202 83 Q C -0.290 175.413 176.000 -0.495 0.000 0.896 83 Q CA 0.175 55.840 55.803 -0.229 0.000 0.942 83 Q CB 0.378 28.984 28.738 -0.219 0.000 1.083 83 Q HN 0.708 nan 8.270 nan 0.000 0.510 84 H N 0.598 119.467 119.070 -0.336 0.000 2.569 84 H HA 0.268 4.823 4.556 -0.002 0.000 0.247 84 H C -2.352 172.905 175.328 -0.119 0.000 1.346 84 H CA -1.744 54.134 56.048 -0.284 0.000 1.502 84 H CB 0.717 30.216 29.762 -0.437 0.000 1.512 84 H HN 0.115 nan 8.280 nan 0.000 0.502 85 P HA 0.257 nan 4.420 nan 0.000 0.284 85 P C -0.324 176.978 177.300 0.003 0.000 1.292 85 P CA -0.851 62.242 63.100 -0.013 0.000 0.800 85 P CB 1.563 33.239 31.700 -0.040 0.000 1.188 86 I N 1.083 121.660 120.570 0.012 0.000 2.315 86 I HA 0.247 4.415 4.170 -0.002 0.000 0.291 86 I C -1.724 174.393 176.117 0.000 0.000 1.006 86 I CA -1.418 59.890 61.300 0.014 0.000 1.265 86 I CB -0.774 37.240 38.000 0.024 0.000 1.387 86 I HN 0.363 nan 8.210 nan 0.000 0.475 87 P HA -0.249 nan 4.420 nan 0.000 0.024 87 P C 0.634 177.942 177.300 0.013 0.000 0.593 87 P CA 0.889 63.988 63.100 -0.001 0.000 1.037 87 P CB -0.332 31.361 31.700 -0.011 0.000 1.893 88 A N 2.123 124.951 122.820 0.014 0.000 1.837 88 A HA 0.210 4.529 4.320 -0.002 0.000 0.216 88 A C 1.384 178.985 177.584 0.029 0.000 1.210 88 A CA 1.887 53.936 52.037 0.021 0.000 0.632 88 A CB -0.694 18.316 19.000 0.017 0.000 0.843 88 A HN 1.004 nan 8.150 nan 0.000 0.448 89 G N -0.235 108.581 108.800 0.027 0.000 3.705 89 G HA2 0.437 4.396 3.960 -0.002 0.000 0.237 89 G HA3 0.437 4.396 3.960 -0.002 0.000 0.237 89 G C -2.260 172.651 174.900 0.019 0.000 3.926 89 G CA -0.011 45.100 45.100 0.019 0.000 0.492 89 G HN 0.587 nan 8.290 nan 0.000 0.257 90 P HA 0.847 nan 4.420 nan 0.000 0.283 90 P C -1.308 176.011 177.300 0.032 0.000 1.278 90 P CA -1.017 62.097 63.100 0.025 0.000 0.834 90 P CB 2.380 34.092 31.700 0.021 0.000 1.150 91 L N 1.543 122.787 121.223 0.035 0.000 2.406 91 L HA 0.460 4.799 4.340 -0.002 0.000 0.270 91 L C -2.405 174.488 176.870 0.039 0.000 0.982 91 L CA -1.489 53.377 54.840 0.044 0.000 0.843 91 L CB 1.128 43.219 42.059 0.054 0.000 1.225 91 L HN 0.303 nan 8.230 nan 0.000 0.412 92 P HA 0.356 nan 4.420 nan 0.000 0.274 92 P C -0.977 176.341 177.300 0.030 0.000 1.264 92 P CA -0.524 62.595 63.100 0.031 0.000 0.795 92 P CB 0.443 32.161 31.700 0.030 0.000 1.064 93 A N 0.004 122.838 122.820 0.024 0.000 2.425 93 A HA 0.467 4.786 4.320 -0.002 0.000 0.249 93 A C 1.380 178.976 177.584 0.020 0.000 1.084 93 A CA 0.263 52.312 52.037 0.021 0.000 0.781 93 A CB -0.994 18.015 19.000 0.016 0.000 1.019 93 A HN 0.911 nan 8.150 nan 0.000 0.490 94 G N 0.237 109.047 108.800 0.017 0.000 2.186 94 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.266 94 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.266 94 G C 0.343 175.251 174.900 0.014 0.000 0.982 94 G CA 1.087 46.194 45.100 0.010 0.000 0.670 94 G HN 1.310 nan 8.290 nan 0.000 0.533 95 Q N -0.263 119.554 119.800 0.029 0.000 2.267 95 Q HA 0.661 5.000 4.340 -0.002 0.000 0.255 95 Q C 0.059 176.096 176.000 0.061 0.000 0.923 95 Q CA -0.907 54.923 55.803 0.044 0.000 0.925 95 Q CB 1.041 29.810 28.738 0.052 0.000 1.195 95 Q HN 0.461 nan 8.270 nan 0.000 0.417 96 L N 4.967 126.234 121.223 0.073 0.000 2.319 96 L HA 0.322 4.661 4.340 -0.002 0.000 0.280 96 L C -0.094 176.931 176.870 0.258 0.000 1.099 96 L CA 0.029 54.935 54.840 0.110 0.000 0.828 96 L CB 0.512 42.564 42.059 -0.012 0.000 1.150 96 L HN 0.804 nan 8.230 nan 0.000 0.442 97 R N 3.335 123.996 120.500 0.269 0.000 2.758 97 R HA 0.055 4.394 4.340 -0.002 0.000 0.263 97 R C -0.494 175.996 176.300 0.316 0.000 1.010 97 R CA -0.641 55.612 56.100 0.256 0.000 1.114 97 R CB -0.008 30.419 30.300 0.212 0.000 0.985 97 R HN 0.487 nan 8.270 nan 0.000 0.439 98 E N 1.881 122.163 120.200 0.136 0.000 2.467 98 E HA 0.041 4.389 4.350 -0.002 0.000 0.264 98 E C -2.052 174.409 176.600 -0.232 0.000 1.020 98 E CA -1.899 54.479 56.400 -0.037 0.000 0.945 98 E CB -0.208 29.508 29.700 0.025 0.000 0.942 98 E HN 0.478 nan 8.360 nan 0.000 0.449 99 P HA 0.146 nan 4.420 nan 0.000 0.276 99 P C -0.167 176.921 177.300 -0.353 0.000 1.230 99 P CA -0.152 62.335 63.100 -1.021 0.000 0.776 99 P CB 0.676 31.322 31.700 -1.757 0.000 0.888 100 R N 1.651 122.029 120.500 -0.204 0.000 2.607 100 R HA 0.366 4.704 4.340 -0.002 0.000 0.261 100 R C 2.039 178.256 176.300 -0.138 0.000 1.051 100 R CA -0.516 55.580 56.100 -0.007 0.000 1.110 100 R CB -0.563 29.772 30.300 0.059 0.000 1.158 100 R HN 0.607 nan 8.270 nan 0.000 0.543 101 G N 0.264 109.094 108.800 0.049 0.000 2.545 101 G HA2 -0.326 3.632 3.960 -0.002 0.000 0.222 101 G HA3 -0.326 3.632 3.960 -0.002 0.000 0.222 101 G C 1.015 175.945 174.900 0.050 0.000 1.126 101 G CA 1.604 46.746 45.100 0.070 0.000 0.754 101 G HN 0.596 nan 8.290 nan 0.000 0.583 102 S N -0.360 115.347 115.700 0.012 0.000 2.548 102 S HA 0.105 4.574 4.470 -0.002 0.000 0.215 102 S C 1.386 175.954 174.600 -0.053 0.000 0.976 102 S CA 0.721 58.920 58.200 -0.002 0.000 0.908 102 S CB 0.271 63.489 63.200 0.030 0.000 0.781 102 S HN 0.248 nan 8.310 nan 0.000 0.519 103 D N 2.106 122.456 120.400 -0.083 0.000 2.194 103 D HA 0.140 4.779 4.640 -0.002 0.000 0.204 103 D C 1.710 177.913 176.300 -0.162 0.000 0.964 103 D CA 0.718 54.705 54.000 -0.021 0.000 0.846 103 D CB -0.140 40.641 40.800 -0.033 0.000 0.962 103 D HN 0.427 nan 8.370 nan 0.000 0.490 104 I N 1.130 121.460 120.570 -0.401 0.000 2.406 104 I HA -0.135 4.033 4.170 -0.002 0.000 0.249 104 I C 2.305 177.917 176.117 -0.842 0.000 1.122 104 I CA 0.642 61.559 61.300 -0.637 0.000 1.431 104 I CB -0.072 37.377 38.000 -0.918 0.000 1.087 104 I HN -0.117 nan 8.210 nan 0.000 0.424 105 A N 0.601 123.036 122.820 -0.643 0.000 2.172 105 A HA 0.116 4.434 4.320 -0.002 0.000 0.216 105 A C 1.833 179.084 177.584 -0.556 0.000 1.154 105 A CA 0.863 52.444 52.037 -0.759 0.000 0.701 105 A CB -1.026 17.912 19.000 -0.102 0.000 0.789 105 A HN 0.569 nan 8.150 nan 0.000 0.465 106 G N -1.275 107.322 108.800 -0.337 0.000 2.338 106 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.296 106 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.296 106 G C 0.570 175.444 174.900 -0.043 0.000 1.040 106 G CA 0.851 45.872 45.100 -0.133 0.000 1.004 106 G HN 0.497 nan 8.290 nan 0.000 0.509 107 T N -0.822 113.713 114.554 -0.031 0.000 3.034 107 T HA 0.139 4.488 4.350 -0.002 0.000 0.248 107 T C 2.212 176.927 174.700 0.024 0.000 1.040 107 T CA 1.582 63.691 62.100 0.014 0.000 1.107 107 T CB 0.210 69.094 68.868 0.026 0.000 0.932 107 T HN 0.912 nan 8.240 nan 0.000 0.474 108 T N 0.471 115.040 114.554 0.025 0.000 3.182 108 T HA 0.387 4.736 4.350 -0.002 0.000 0.277 108 T C 0.374 175.107 174.700 0.054 0.000 1.013 108 T CA -0.492 61.633 62.100 0.042 0.000 0.900 108 T CB -0.033 68.868 68.868 0.054 0.000 1.098 108 T HN 0.285 nan 8.240 nan 0.000 0.543 109 S N 0.815 116.538 115.700 0.039 0.000 2.569 109 S HA 0.689 5.158 4.470 -0.002 0.000 0.280 109 S C -0.230 174.341 174.600 -0.048 0.000 1.111 109 S CA -0.799 57.409 58.200 0.014 0.000 0.887 109 S CB 1.649 64.914 63.200 0.108 0.000 1.095 109 S HN 0.428 nan 8.310 nan 0.000 0.476 110 T N -1.129 113.355 114.554 -0.117 0.000 2.874 110 T HA 0.435 4.784 4.350 -0.002 0.000 0.281 110 T C 1.378 175.954 174.700 -0.207 0.000 0.994 110 T CA -0.164 61.839 62.100 -0.160 0.000 1.015 110 T CB 1.167 69.932 68.868 -0.172 0.000 1.028 110 T HN 1.120 nan 8.240 nan 0.000 0.523 111 V N 1.229 120.963 119.914 -0.300 0.000 2.278 111 V HA -0.267 3.851 4.120 -0.002 0.000 0.251 111 V C 2.401 178.363 176.094 -0.219 0.000 1.062 111 V CA 2.677 64.783 62.300 -0.322 0.000 1.038 111 V CB -1.047 30.379 31.823 -0.662 0.000 0.646 111 V HN 0.985 nan 8.190 nan 0.000 0.447 112 E N 0.332 120.402 120.200 -0.217 0.000 2.070 112 E HA -0.233 4.116 4.350 -0.002 0.000 0.197 112 E C 2.170 178.626 176.600 -0.240 0.000 1.004 112 E CA 2.130 58.428 56.400 -0.169 0.000 0.805 112 E CB -0.350 29.261 29.700 -0.148 0.000 0.744 112 E HN 0.824 nan 8.360 nan 0.000 0.451 113 E N 0.435 120.426 120.200 -0.348 0.000 2.077 113 E HA -0.242 4.106 4.350 -0.002 0.000 0.193 113 E C 2.201 178.338 176.600 -0.772 0.000 0.989 113 E CA 1.172 57.179 56.400 -0.656 0.000 0.800 113 E CB -0.215 29.067 29.700 -0.698 0.000 0.746 113 E HN 0.373 nan 8.360 nan 0.000 0.452 114 Q N 0.806 120.394 119.800 -0.352 0.000 2.020 114 Q HA -0.147 4.191 4.340 -0.002 0.000 0.202 114 Q C 2.335 178.314 176.000 -0.035 0.000 0.982 114 Q CA 1.318 57.087 55.803 -0.057 0.000 0.838 114 Q CB -0.241 28.494 28.738 -0.005 0.000 0.899 114 Q HN 0.290 nan 8.270 nan 0.000 0.423 115 I N 0.659 121.205 120.570 -0.040 0.000 2.151 115 I HA -0.374 3.795 4.170 -0.002 0.000 0.243 115 I C 2.680 178.832 176.117 0.057 0.000 1.080 115 I CA 1.469 62.815 61.300 0.076 0.000 1.339 115 I CB -0.310 37.750 38.000 0.101 0.000 1.039 115 I HN 0.341 nan 8.210 nan 0.000 0.409 116 Q N 0.111 119.858 119.800 -0.088 0.000 2.096 116 Q HA -0.237 4.102 4.340 -0.002 0.000 0.204 116 Q C 2.158 178.134 176.000 -0.040 0.000 0.982 116 Q CA 1.903 57.636 55.803 -0.117 0.000 0.850 116 Q CB -0.069 28.490 28.738 -0.299 0.000 0.901 116 Q HN 0.503 nan 8.270 nan 0.000 0.422 117 W N -0.314 120.961 121.300 -0.041 0.000 2.418 117 W HA -0.011 4.648 4.660 -0.003 0.000 0.292 117 W C 1.919 178.355 176.519 -0.137 0.000 1.213 117 W CA 0.558 57.858 57.345 -0.075 0.000 1.283 117 W CB -0.452 28.950 29.460 -0.098 0.000 1.119 117 W HN 0.306 nan 8.180 nan 0.000 0.542 118 M N -1.924 117.679 119.600 0.004 0.000 2.394 118 M HA -0.079 4.400 4.480 -0.002 0.000 0.264 118 M C 1.195 177.183 176.300 -0.519 0.000 1.073 118 M CA 1.492 56.590 55.300 -0.337 0.000 1.111 118 M CB -0.386 31.866 32.600 -0.580 0.000 1.401 118 M HN -0.198 nan 8.290 nan 0.000 0.448 119 F N -0.404 119.481 119.950 -0.109 0.000 2.819 119 F HA 0.217 4.743 4.527 -0.002 0.000 0.325 119 F C 0.862 176.578 175.800 -0.140 0.000 1.041 119 F CA -0.741 57.119 58.000 -0.233 0.000 1.184 119 F CB 0.153 38.827 39.000 -0.544 0.000 1.019 119 F HN -0.026 nan 8.300 nan 0.000 0.590 120 R N 3.216 123.785 120.500 0.114 0.000 2.547 120 R HA -0.069 4.270 4.340 -0.002 0.000 0.269 120 R C -1.970 174.387 176.300 0.095 0.000 0.968 120 R CA -0.266 55.898 56.100 0.106 0.000 1.101 120 R CB -0.624 29.742 30.300 0.110 0.000 0.898 120 R HN 0.021 nan 8.270 nan 0.000 0.416 121 P HA -0.131 nan 4.420 nan 0.000 0.217 121 P C -0.224 177.114 177.300 0.064 0.000 1.151 121 P CA 1.117 64.263 63.100 0.077 0.000 0.828 121 P CB 0.218 31.963 31.700 0.074 0.000 0.788 122 Q N 1.508 121.349 119.800 0.068 0.000 2.296 122 Q HA 0.151 4.490 4.340 -0.002 0.000 0.263 122 Q C 0.011 176.051 176.000 0.067 0.000 1.026 122 Q CA 0.132 55.972 55.803 0.063 0.000 0.912 122 Q CB -0.837 27.940 28.738 0.065 0.000 1.198 122 Q HN 0.040 nan 8.270 nan 0.000 0.407 123 N N 2.546 121.278 118.700 0.054 0.000 2.691 123 N HA -0.159 4.580 4.740 -0.002 0.000 0.277 123 N C -2.533 173.011 175.510 0.055 0.000 1.029 123 N CA 0.443 53.523 53.050 0.050 0.000 0.798 123 N CB -0.921 37.596 38.487 0.051 0.000 0.922 123 N HN 0.422 nan 8.380 nan 0.000 0.562 124 P HA 0.138 nan 4.420 nan 0.000 0.276 124 P C -0.107 177.197 177.300 0.006 0.000 1.230 124 P CA -0.280 62.840 63.100 0.034 0.000 0.776 124 P CB 1.003 32.697 31.700 -0.011 0.000 0.888 125 V N 5.453 125.366 119.914 -0.000 0.000 2.407 125 V HA 0.232 4.351 4.120 -0.002 0.000 0.278 125 V C -1.868 174.167 176.094 -0.098 0.000 1.037 125 V CA -1.883 60.389 62.300 -0.047 0.000 0.900 125 V CB 1.046 32.800 31.823 -0.114 0.000 0.983 125 V HN 0.500 nan 8.190 nan 0.000 0.459 126 P HA 0.109 nan 4.420 nan 0.000 0.244 126 P C 0.975 178.157 177.300 -0.197 0.000 1.769 126 P CA -0.073 62.934 63.100 -0.155 0.000 1.102 126 P CB 0.507 32.137 31.700 -0.116 0.000 1.937 127 V N 1.216 121.004 119.914 -0.210 0.000 2.343 127 V HA -0.126 3.993 4.120 -0.002 0.000 0.247 127 V C 2.252 178.198 176.094 -0.247 0.000 1.051 127 V CA 2.220 64.348 62.300 -0.286 0.000 1.036 127 V CB -2.094 29.606 31.823 -0.205 0.000 0.654 127 V HN 0.324 nan 8.190 nan 0.000 0.451 128 G N 0.707 109.413 108.800 -0.157 0.000 2.459 128 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.217 128 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.217 128 G C 1.394 176.231 174.900 -0.105 0.000 1.183 128 G CA 1.214 46.258 45.100 -0.093 0.000 0.776 128 G HN 0.562 nan 8.290 nan 0.000 0.552 129 N N 0.548 119.168 118.700 -0.132 0.000 2.223 129 N HA -0.017 4.722 4.740 -0.002 0.000 0.185 129 N C 2.164 177.597 175.510 -0.129 0.000 1.016 129 N CA 0.644 53.627 53.050 -0.111 0.000 0.863 129 N CB -0.196 38.234 38.487 -0.095 0.000 0.983 129 N HN 0.413 nan 8.380 nan 0.000 0.429 130 I N -0.682 119.759 120.570 -0.215 0.000 2.353 130 I HA -0.228 3.941 4.170 -0.002 0.000 0.248 130 I C 1.980 177.751 176.117 -0.578 0.000 1.119 130 I CA 0.703 61.817 61.300 -0.310 0.000 1.417 130 I CB -0.197 37.551 38.000 -0.419 0.000 1.078 130 I HN 0.037 nan 8.210 nan 0.000 0.421 131 Y N 2.234 122.103 120.300 -0.718 0.000 2.163 131 Y HA -0.174 4.373 4.550 -0.003 0.000 0.288 131 Y C 2.658 178.383 175.900 -0.292 0.000 1.136 131 Y CA 1.328 58.990 58.100 -0.730 0.000 1.147 131 Y CB -0.483 37.690 38.460 -0.478 0.000 0.987 131 Y HN -0.009 nan 8.280 nan 0.000 0.509 132 R N -0.156 120.285 120.500 -0.100 0.000 2.140 132 R HA -0.257 4.081 4.340 -0.002 0.000 0.250 132 R C 2.328 178.676 176.300 0.080 0.000 1.150 132 R CA 2.108 58.248 56.100 0.068 0.000 0.966 132 R CB -0.351 29.965 30.300 0.028 0.000 0.869 132 R HN 0.388 nan 8.270 nan 0.000 0.445 133 R N -0.357 120.160 120.500 0.028 0.000 2.082 133 R HA -0.176 4.162 4.340 -0.002 0.000 0.234 133 R C 2.181 178.615 176.300 0.223 0.000 1.136 133 R CA 1.811 57.989 56.100 0.129 0.000 0.935 133 R CB -0.395 30.017 30.300 0.186 0.000 0.842 133 R HN 0.308 nan 8.270 nan 0.000 0.430 134 W N 0.939 122.240 121.300 0.002 0.000 2.358 134 W HA -0.070 4.588 4.660 -0.004 0.000 0.303 134 W C 2.043 178.487 176.519 -0.125 0.000 1.208 134 W CA 0.073 57.406 57.345 -0.020 0.000 1.274 134 W CB -0.802 28.689 29.460 0.052 0.000 1.138 134 W HN 0.047 nan 8.180 nan 0.000 0.515 135 I N 0.278 120.819 120.570 -0.049 0.000 2.315 135 I HA -0.261 3.908 4.170 -0.002 0.000 0.248 135 I C 2.385 178.326 176.117 -0.294 0.000 1.117 135 I CA 1.375 62.491 61.300 -0.307 0.000 1.404 135 I CB -1.615 35.984 38.000 -0.668 0.000 1.071 135 I HN 0.171 nan 8.210 nan 0.000 0.419 136 Q N 1.101 120.806 119.800 -0.159 0.000 2.030 136 Q HA -0.216 4.123 4.340 -0.002 0.000 0.204 136 Q C 2.421 178.410 176.000 -0.017 0.000 0.986 136 Q CA 1.908 57.677 55.803 -0.057 0.000 0.843 136 Q CB -0.060 28.728 28.738 0.083 0.000 0.904 136 Q HN 0.460 nan 8.270 nan 0.000 0.420 137 I N 0.130 120.717 120.570 0.028 0.000 2.194 137 I HA -0.274 3.895 4.170 -0.002 0.000 0.246 137 I C 2.329 178.441 176.117 -0.008 0.000 1.093 137 I CA 1.293 62.609 61.300 0.027 0.000 1.355 137 I CB -0.696 37.334 38.000 0.049 0.000 1.046 137 I HN 0.358 nan 8.210 nan 0.000 0.413 138 G N 0.948 109.730 108.800 -0.030 0.000 2.421 138 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.216 138 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.216 138 G C 1.710 176.564 174.900 -0.077 0.000 1.171 138 G CA 0.548 45.614 45.100 -0.057 0.000 0.775 138 G HN 0.271 nan 8.290 nan 0.000 0.543 139 L N -0.277 120.892 121.223 -0.090 0.000 2.046 139 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 139 L C 3.118 179.986 176.870 -0.004 0.000 1.077 139 L CA 1.161 55.979 54.840 -0.036 0.000 0.747 139 L CB -0.421 41.623 42.059 -0.024 0.000 0.896 139 L HN 0.249 nan 8.230 nan 0.000 0.432 140 Q N -0.219 119.581 119.800 -0.000 0.000 2.135 140 Q HA -0.272 4.067 4.340 -0.002 0.000 0.204 140 Q C 2.236 178.241 176.000 0.008 0.000 0.981 140 Q CA 1.677 57.491 55.803 0.017 0.000 0.856 140 Q CB -0.015 28.737 28.738 0.022 0.000 0.902 140 Q HN 0.338 nan 8.270 nan 0.000 0.425 141 K N -0.225 120.169 120.400 -0.010 0.000 2.062 141 K HA -0.114 4.205 4.320 -0.002 0.000 0.205 141 K C 2.079 178.669 176.600 -0.016 0.000 1.051 141 K CA 1.148 57.428 56.287 -0.011 0.000 0.941 141 K CB -0.029 32.459 32.500 -0.020 0.000 0.719 141 K HN 0.236 nan 8.250 nan 0.000 0.440 142 C N 0.357 119.609 119.300 -0.079 0.000 2.398 142 C HA -0.126 4.333 4.460 -0.002 0.000 0.276 142 C C 2.548 177.514 174.990 -0.040 0.000 1.222 142 C CA 0.713 59.634 59.018 -0.162 0.000 1.746 142 C CB -0.781 26.598 27.740 -0.602 0.000 2.039 142 C HN 0.316 nan 8.230 nan 0.000 0.470 143 V N 1.297 121.210 119.914 -0.002 0.000 2.233 143 V HA -0.269 3.850 4.120 -0.002 0.000 0.247 143 V C 2.739 178.878 176.094 0.075 0.000 1.050 143 V CA 2.284 64.616 62.300 0.053 0.000 1.010 143 V CB -0.860 30.993 31.823 0.050 0.000 0.637 143 V HN 0.504 nan 8.190 nan 0.000 0.444 144 R N -0.370 120.161 120.500 0.052 0.000 2.115 144 R HA -0.241 4.098 4.340 -0.002 0.000 0.239 144 R C 2.222 178.559 176.300 0.062 0.000 1.133 144 R CA 2.621 58.748 56.100 0.046 0.000 0.935 144 R CB -0.347 29.970 30.300 0.029 0.000 0.853 144 R HN 0.453 nan 8.270 nan 0.000 0.433 145 M N -0.983 118.663 119.600 0.077 0.000 2.388 145 M HA -0.010 4.469 4.480 -0.002 0.000 0.265 145 M C 0.578 176.928 176.300 0.082 0.000 1.088 145 M CA 0.400 55.739 55.300 0.064 0.000 1.134 145 M CB -0.003 32.622 32.600 0.042 0.000 1.384 145 M HN 0.078 nan 8.290 nan 0.000 0.447 146 Y N 0.000 120.280 120.300 -0.034 0.000 2.660 146 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 146 Y CA 0.000 58.089 58.100 -0.019 0.000 1.940 146 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758