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 1cvj_1_G DATA FIRST_RESID 11 DATA SEQUENCE ASLYVGDLHP DVTEAMLYEK FSPAGPILSI RVCRDMITRR SLGYAYVNFQ DATA SEQUENCE QPADAERALD TMNFDVIKGK PVRIMWSQRD PSLRKSGVGN IFIKNLDKSI DATA SEQUENCE DNKALYDTFS AFGNILSCKV VCDENGSKGY GFVHFETQEA AERAIEKMNG DATA SEQUENCE MLLNDRKVFV GRFKS 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.798 177.584 0.357 0.000 1.274 11 A CA 0.000 52.237 52.037 0.333 0.000 0.836 11 A CB 0.000 19.137 19.000 0.228 0.000 0.831 12 S N 0.451 116.364 115.700 0.355 0.000 2.475 12 S HA 0.813 5.283 4.470 0.000 0.000 0.298 12 S C -0.486 174.308 174.600 0.322 0.000 1.119 12 S CA -0.315 58.058 58.200 0.288 0.000 1.085 12 S CB 1.355 64.683 63.200 0.213 0.000 1.028 12 S HN 0.392 nan 8.310 nan 0.000 0.489 13 L N 2.664 124.005 121.223 0.197 0.000 2.362 13 L HA 0.536 4.876 4.340 0.000 0.000 0.271 13 L C -1.065 175.878 176.870 0.121 0.000 1.002 13 L CA -1.015 53.875 54.840 0.084 0.000 0.818 13 L CB 1.441 43.425 42.059 -0.126 0.000 1.298 13 L HN 0.717 nan 8.230 nan 0.000 0.420 14 Y N 2.891 123.183 120.300 -0.014 0.000 2.328 14 Y HA 0.611 5.161 4.550 0.000 0.000 0.337 14 Y C -0.955 174.873 175.900 -0.119 0.000 1.008 14 Y CA -0.785 57.263 58.100 -0.086 0.000 1.129 14 Y CB 1.689 40.101 38.460 -0.080 0.000 1.185 14 Y HN 0.262 nan 8.280 nan 0.000 0.476 15 V N 7.696 127.204 119.914 -0.677 0.000 2.409 15 V HA 0.890 5.010 4.120 0.000 0.000 0.290 15 V C -0.309 175.387 176.094 -0.662 0.000 1.017 15 V CA 0.303 62.301 62.300 -0.503 0.000 0.841 15 V CB 0.609 32.265 31.823 -0.278 0.000 1.003 15 V HN 1.062 nan 8.190 nan 0.000 0.426 16 G N 3.278 111.724 108.800 -0.591 0.000 3.107 16 G HA2 0.561 4.521 3.960 0.000 0.000 0.232 16 G HA3 0.561 4.521 3.960 0.000 0.000 0.232 16 G C -0.336 174.535 174.900 -0.048 0.000 1.339 16 G CA -0.043 44.867 45.100 -0.316 0.000 1.033 16 G HN 0.757 nan 8.290 nan 0.000 0.567 17 D N -1.453 118.971 120.400 0.039 0.000 2.800 17 D HA -0.125 4.515 4.640 0.000 0.000 0.232 17 D C -0.178 176.151 176.300 0.049 0.000 1.137 17 D CA 0.543 54.580 54.000 0.062 0.000 0.718 17 D CB -0.823 40.027 40.800 0.083 0.000 1.084 17 D HN 0.055 nan 8.370 nan 0.000 0.432 18 L N 0.870 122.113 121.223 0.034 0.000 2.375 18 L HA 0.238 4.578 4.340 0.000 0.000 0.271 18 L C 0.934 177.845 176.870 0.069 0.000 1.107 18 L CA -0.260 54.606 54.840 0.044 0.000 0.806 18 L CB 1.021 43.082 42.059 0.004 0.000 1.146 18 L HN 0.125 nan 8.230 nan 0.000 0.447 19 H N 5.656 124.728 119.070 0.004 0.000 2.764 19 H HA 0.124 4.680 4.556 0.000 0.000 0.341 19 H C -1.776 173.552 175.328 -0.001 0.000 1.072 19 H CA -1.614 54.437 56.048 0.006 0.000 1.444 19 H CB 1.385 31.150 29.762 0.004 0.000 1.458 19 H HN 0.422 nan 8.280 nan 0.000 0.572 20 P HA -0.133 nan 4.420 nan 0.000 0.231 20 P C 0.017 177.396 177.300 0.132 0.000 1.154 20 P CA 0.991 64.067 63.100 -0.041 0.000 0.762 20 P CB 0.445 32.054 31.700 -0.151 0.000 0.790 21 D N -1.439 119.221 120.400 0.434 0.000 2.474 21 D HA 0.076 4.716 4.640 0.000 0.000 0.213 21 D C 0.502 176.865 176.300 0.103 0.000 1.120 21 D CA -0.095 54.051 54.000 0.243 0.000 0.836 21 D CB 0.484 41.412 40.800 0.213 0.000 1.019 21 D HN -0.030 nan 8.370 nan 0.000 0.507 22 V N 1.947 121.927 119.914 0.109 0.000 2.763 22 V HA 0.165 4.285 4.120 0.000 0.000 0.306 22 V C 1.036 177.142 176.094 0.020 0.000 1.059 22 V CA 0.381 62.703 62.300 0.037 0.000 1.138 22 V CB 1.109 32.958 31.823 0.042 0.000 0.940 22 V HN 0.240 nan 8.190 nan 0.000 0.489 23 T N 0.435 114.996 114.554 0.011 0.000 2.940 23 T HA 0.437 4.787 4.350 0.000 0.000 0.288 23 T C 0.739 175.446 174.700 0.012 0.000 1.045 23 T CA -0.759 61.343 62.100 0.004 0.000 1.018 23 T CB 1.642 70.512 68.868 0.003 0.000 1.151 23 T HN 0.605 nan 8.240 nan 0.000 0.529 24 E N 0.276 120.476 120.200 0.000 0.000 2.153 24 E HA -0.097 4.253 4.350 0.000 0.000 0.194 24 E C 2.291 178.922 176.600 0.052 0.000 0.988 24 E CA 1.073 57.478 56.400 0.009 0.000 0.811 24 E CB -0.317 29.374 29.700 -0.016 0.000 0.746 24 E HN 0.754 nan 8.360 nan 0.000 0.466 25 A N 0.914 123.757 122.820 0.039 0.000 1.930 25 A HA -0.153 4.167 4.320 0.000 0.000 0.217 25 A C 2.105 179.756 177.584 0.111 0.000 1.175 25 A CA 1.210 53.286 52.037 0.065 0.000 0.627 25 A CB -0.334 18.680 19.000 0.023 0.000 0.815 25 A HN 0.134 nan 8.150 nan 0.000 0.443 26 M N -0.733 118.911 119.600 0.072 0.000 2.254 26 M HA 0.042 4.522 4.480 0.000 0.000 0.265 26 M C 1.851 178.204 176.300 0.090 0.000 1.066 26 M CA 0.943 56.278 55.300 0.060 0.000 1.123 26 M CB -0.291 32.323 32.600 0.024 0.000 1.388 26 M HN 0.321 nan 8.290 nan 0.000 0.425 27 L N -1.526 119.782 121.223 0.140 0.000 2.179 27 L HA -0.155 4.185 4.340 0.000 0.000 0.208 27 L C 2.531 179.589 176.870 0.312 0.000 1.096 27 L CA 0.875 55.878 54.840 0.272 0.000 0.779 27 L CB -0.736 41.444 42.059 0.201 0.000 0.922 27 L HN 0.231 nan 8.230 nan 0.000 0.443 28 Y N 1.482 121.839 120.300 0.095 0.000 2.070 28 Y HA -0.295 4.255 4.550 0.000 0.000 0.280 28 Y C 2.474 178.412 175.900 0.063 0.000 1.148 28 Y CA 1.830 59.962 58.100 0.054 0.000 1.125 28 Y CB -0.238 38.223 38.460 0.001 0.000 0.975 28 Y HN 0.155 nan 8.280 nan 0.000 0.492 29 E N -0.066 120.130 120.200 -0.006 0.000 2.038 29 E HA -0.298 4.052 4.350 0.000 0.000 0.195 29 E C 2.170 178.660 176.600 -0.184 0.000 1.000 29 E CA 1.621 57.948 56.400 -0.121 0.000 0.803 29 E CB -0.282 29.423 29.700 0.009 0.000 0.750 29 E HN 0.205 nan 8.360 nan 0.000 0.448 30 K N 0.457 120.772 120.400 -0.141 0.000 2.113 30 K HA -0.161 4.159 4.320 0.000 0.000 0.208 30 K C 1.435 177.727 176.600 -0.513 0.000 1.047 30 K CA 1.473 57.568 56.287 -0.321 0.000 0.928 30 K CB -0.174 32.103 32.500 -0.370 0.000 0.716 30 K HN 0.073 nan 8.250 nan 0.000 0.446 31 F N -1.107 118.767 119.950 -0.126 0.000 2.717 31 F HA 0.246 4.773 4.527 0.000 0.000 0.297 31 F C 2.270 178.018 175.800 -0.086 0.000 1.113 31 F CA 0.281 58.255 58.000 -0.043 0.000 1.319 31 F CB -0.256 38.743 39.000 -0.001 0.000 1.097 31 F HN -0.032 nan 8.300 nan 0.000 0.595 32 S N 1.164 116.714 115.700 -0.250 0.000 2.387 32 S HA -0.138 4.332 4.470 0.000 0.000 0.230 32 S C -0.656 173.877 174.600 -0.111 0.000 1.035 32 S CA 1.510 59.460 58.200 -0.415 0.000 1.014 32 S CB -1.007 61.596 63.200 -0.994 0.000 0.836 32 S HN 0.114 nan 8.310 nan 0.000 0.466 33 P HA 0.179 nan 4.420 nan 0.000 0.239 33 P C 0.740 178.052 177.300 0.019 0.000 1.184 33 P CA 0.808 63.888 63.100 -0.035 0.000 0.760 33 P CB -0.099 31.560 31.700 -0.070 0.000 0.884 34 A N -0.985 121.900 122.820 0.109 0.000 2.095 34 A HA 0.534 4.854 4.320 0.000 0.000 0.212 34 A C 1.150 178.786 177.584 0.086 0.000 1.162 34 A CA 1.092 53.169 52.037 0.067 0.000 0.753 34 A CB -0.284 18.731 19.000 0.026 0.000 0.840 34 A HN 0.307 nan 8.150 nan 0.000 0.468 35 G N -1.284 107.661 108.800 0.242 0.000 2.352 35 G HA2 0.363 4.323 3.960 0.000 0.000 0.302 35 G HA3 0.363 4.323 3.960 0.000 0.000 0.302 35 G C -3.464 171.611 174.900 0.292 0.000 1.370 35 G CA -0.466 44.766 45.100 0.221 0.000 0.918 35 G HN -0.020 nan 8.290 nan 0.000 0.610 36 P HA 0.287 nan 4.420 nan 0.000 0.263 36 P C -0.142 177.247 177.300 0.149 0.000 1.195 36 P CA 0.245 63.441 63.100 0.160 0.000 0.762 36 P CB 0.762 32.534 31.700 0.121 0.000 0.799 37 I N 3.788 124.383 120.570 0.042 0.000 2.396 37 I HA 0.038 4.208 4.170 0.000 0.000 0.292 37 I C 1.790 177.879 176.117 -0.046 0.000 0.999 37 I CA -0.561 60.652 61.300 -0.146 0.000 1.310 37 I CB 1.378 39.272 38.000 -0.177 0.000 1.404 37 I HN 0.259 nan 8.210 nan 0.000 0.496 38 L N 5.158 126.338 121.223 -0.071 0.000 2.127 38 L HA 0.141 4.481 4.340 0.000 0.000 0.203 38 L C 0.622 177.467 176.870 -0.041 0.000 1.080 38 L CA 1.238 56.065 54.840 -0.022 0.000 0.768 38 L CB -0.045 42.018 42.059 0.006 0.000 0.924 38 L HN 0.820 nan 8.230 nan 0.000 0.444 39 S N -1.679 113.977 115.700 -0.073 0.000 2.611 39 S HA 0.575 5.045 4.470 0.000 0.000 0.270 39 S C -1.246 173.307 174.600 -0.079 0.000 1.131 39 S CA -0.957 57.206 58.200 -0.062 0.000 0.826 39 S CB 1.216 64.390 63.200 -0.043 0.000 1.095 39 S HN -0.077 nan 8.310 nan 0.000 0.461 40 I N 1.274 121.811 120.570 -0.055 0.000 2.548 40 I HA 0.566 4.736 4.170 0.000 0.000 0.287 40 I C -0.305 175.794 176.117 -0.029 0.000 1.103 40 I CA -0.323 60.945 61.300 -0.053 0.000 1.049 40 I CB 1.908 39.886 38.000 -0.036 0.000 1.232 40 I HN 0.910 nan 8.210 nan 0.000 0.429 41 R N 4.942 125.439 120.500 -0.005 0.000 2.628 41 R HA 0.715 5.055 4.340 0.000 0.000 0.288 41 R C -1.892 174.378 176.300 -0.051 0.000 0.980 41 R CA -0.508 55.592 56.100 -0.000 0.000 0.891 41 R CB 2.643 32.974 30.300 0.052 0.000 1.188 41 R HN 0.385 nan 8.270 nan 0.000 0.450 42 V N 4.922 124.780 119.914 -0.095 0.000 2.311 42 V HA 0.218 4.338 4.120 0.000 0.000 0.275 42 V C 0.045 176.015 176.094 -0.208 0.000 1.022 42 V CA -0.700 61.491 62.300 -0.182 0.000 0.830 42 V CB 0.973 32.722 31.823 -0.124 0.000 1.012 42 V HN 0.826 nan 8.190 nan 0.000 0.452 43 C N 6.643 125.716 119.300 -0.378 0.000 2.642 43 C HA 0.456 4.916 4.460 0.000 0.000 0.420 43 C C 0.823 175.688 174.990 -0.209 0.000 1.349 43 C CA -0.550 58.292 59.018 -0.293 0.000 1.821 43 C CB -0.972 26.496 27.740 -0.452 0.000 2.637 43 C HN 0.822 nan 8.230 nan 0.000 0.605 44 R N 0.884 121.330 120.500 -0.089 0.000 2.836 44 R HA 0.396 4.736 4.340 0.000 0.000 0.269 44 R C -0.969 175.326 176.300 -0.009 0.000 1.010 44 R CA -0.854 55.217 56.100 -0.049 0.000 0.930 44 R CB 1.288 31.563 30.300 -0.041 0.000 1.218 44 R HN 0.765 nan 8.270 nan 0.000 0.473 45 D N 0.624 121.026 120.400 0.002 0.000 2.443 45 D HA -0.102 4.538 4.640 0.000 0.000 0.234 45 D C 0.999 177.305 176.300 0.010 0.000 1.172 45 D CA 0.388 54.397 54.000 0.015 0.000 0.878 45 D CB 0.824 41.632 40.800 0.013 0.000 1.204 45 D HN 0.405 nan 8.370 nan 0.000 0.453 46 M N 2.259 121.868 119.600 0.015 0.000 2.077 46 M HA -0.057 4.423 4.480 0.000 0.000 0.261 46 M C 1.499 177.803 176.300 0.007 0.000 1.070 46 M CA 1.215 56.523 55.300 0.012 0.000 1.125 46 M CB 0.018 32.628 32.600 0.015 0.000 1.339 46 M HN 0.678 nan 8.290 nan 0.000 0.409 47 I N -2.659 117.916 120.570 0.007 0.000 4.070 47 I HA 0.130 4.300 4.170 0.000 0.000 0.328 47 I C 1.701 177.821 176.117 0.004 0.000 1.298 47 I CA 1.099 62.402 61.300 0.005 0.000 1.173 47 I CB -1.720 36.283 38.000 0.005 0.000 1.051 47 I HN 0.303 nan 8.210 nan 0.000 0.409 48 T N -1.357 113.200 114.554 0.005 0.000 3.054 48 T HA 0.150 4.501 4.350 0.000 0.000 0.259 48 T C 1.179 175.880 174.700 0.002 0.000 1.092 48 T CA 0.269 62.371 62.100 0.004 0.000 1.121 48 T CB -0.048 68.823 68.868 0.006 0.000 0.912 48 T HN 0.346 nan 8.240 nan 0.000 0.489 49 R N 0.101 120.601 120.500 0.001 0.000 3.922 49 R HA -0.140 4.200 4.340 0.000 0.000 0.447 49 R C 0.456 176.752 176.300 -0.006 0.000 1.035 49 R CA 0.882 56.979 56.100 -0.004 0.000 1.289 49 R CB -2.081 28.217 30.300 -0.005 0.000 1.906 49 R HN 0.675 nan 8.270 nan 0.000 0.540 50 R N 2.210 122.708 120.500 -0.002 0.000 2.583 50 R HA 0.075 4.416 4.340 0.000 0.000 0.274 50 R C 0.293 176.587 176.300 -0.010 0.000 0.998 50 R CA 0.898 56.996 56.100 -0.003 0.000 1.081 50 R CB 0.521 30.822 30.300 0.002 0.000 0.940 50 R HN 0.159 nan 8.270 nan 0.000 0.413 51 S N 3.246 118.936 115.700 -0.015 0.000 2.579 51 S HA 0.069 4.539 4.470 0.000 0.000 0.275 51 S C 0.936 175.524 174.600 -0.020 0.000 1.345 51 S CA -0.495 57.685 58.200 -0.033 0.000 1.031 51 S CB 0.495 63.678 63.200 -0.029 0.000 0.892 51 S HN 0.642 nan 8.310 nan 0.000 0.529 52 L N 3.813 125.012 121.223 -0.039 0.000 2.791 52 L HA 0.309 4.649 4.340 0.000 0.000 0.239 52 L C 1.769 178.712 176.870 0.121 0.000 1.203 52 L CA 0.158 55.027 54.840 0.048 0.000 1.002 52 L CB -0.760 41.353 42.059 0.091 0.000 1.295 52 L HN 1.096 nan 8.230 nan 0.000 0.504 53 G N 0.709 109.531 108.800 0.037 0.000 2.196 53 G HA2 -0.350 3.610 3.960 0.000 0.000 0.268 53 G HA3 -0.350 3.610 3.960 0.000 0.000 0.268 53 G C 0.073 175.027 174.900 0.089 0.000 0.975 53 G CA 1.013 46.153 45.100 0.066 0.000 0.648 53 G HN 0.582 nan 8.290 nan 0.000 0.538 54 Y N -2.770 117.449 120.300 -0.137 0.000 2.655 54 Y HA 0.826 5.377 4.550 0.000 0.000 0.336 54 Y C -0.288 175.415 175.900 -0.329 0.000 1.154 54 Y CA -0.960 56.954 58.100 -0.311 0.000 1.055 54 Y CB 0.764 38.959 38.460 -0.441 0.000 1.295 54 Y HN 1.086 nan 8.280 nan 0.000 0.465 55 A N 0.638 123.156 122.820 -0.503 0.000 2.594 55 A HA 0.760 5.080 4.320 0.000 0.000 0.291 55 A C -2.532 174.787 177.584 -0.442 0.000 1.105 55 A CA -0.912 50.837 52.037 -0.479 0.000 0.694 55 A CB 1.091 19.923 19.000 -0.280 0.000 1.291 55 A HN 0.708 nan 8.150 nan 0.000 0.410 56 Y N -0.324 119.909 120.300 -0.111 0.000 2.360 56 Y HA 0.562 5.112 4.550 0.000 0.000 0.337 56 Y C -0.039 175.769 175.900 -0.154 0.000 1.039 56 Y CA -0.598 57.467 58.100 -0.058 0.000 1.109 56 Y CB 2.204 40.671 38.460 0.011 0.000 1.201 56 Y HN 0.338 nan 8.280 nan 0.000 0.458 57 V N 4.063 123.943 119.914 -0.056 0.000 2.380 57 V HA 0.321 4.441 4.120 0.000 0.000 0.286 57 V C -1.197 174.821 176.094 -0.126 0.000 1.015 57 V CA -1.162 60.995 62.300 -0.238 0.000 0.834 57 V CB 1.068 32.539 31.823 -0.586 0.000 1.009 57 V HN 0.756 nan 8.190 nan 0.000 0.428 58 N N 5.164 123.793 118.700 -0.118 0.000 2.437 58 N HA 0.623 5.363 4.740 0.000 0.000 0.259 58 N C -0.770 174.677 175.510 -0.105 0.000 0.983 58 N CA -0.362 52.678 53.050 -0.018 0.000 0.937 58 N CB 1.098 39.591 38.487 0.009 0.000 1.122 58 N HN 0.416 nan 8.380 nan 0.000 0.499 59 F N 0.634 120.603 119.950 0.032 0.000 2.368 59 F HA 0.242 4.769 4.527 0.000 0.000 0.315 59 F C 1.936 177.767 175.800 0.052 0.000 1.145 59 F CA -0.369 57.657 58.000 0.044 0.000 1.095 59 F CB 0.940 39.967 39.000 0.046 0.000 1.286 59 F HN 0.442 nan 8.300 nan 0.000 0.530 60 Q N -0.554 119.396 119.800 0.250 0.000 2.163 60 Q HA 0.016 4.356 4.340 0.000 0.000 0.198 60 Q C -0.294 175.797 176.000 0.152 0.000 0.954 60 Q CA 0.717 56.611 55.803 0.152 0.000 0.851 60 Q CB 0.196 29.005 28.738 0.118 0.000 0.928 60 Q HN 0.434 nan 8.270 nan 0.000 0.459 61 Q N 0.581 120.490 119.800 0.183 0.000 2.322 61 Q HA 0.187 4.527 4.340 0.000 0.000 0.265 61 Q C -1.954 174.122 176.000 0.127 0.000 0.985 61 Q CA -2.036 53.842 55.803 0.125 0.000 0.849 61 Q CB 1.494 30.285 28.738 0.090 0.000 1.274 61 Q HN 0.021 nan 8.270 nan 0.000 0.449 62 P HA -0.148 nan 4.420 nan 0.000 0.218 62 P C 0.846 178.218 177.300 0.120 0.000 1.149 62 P CA 1.184 64.380 63.100 0.159 0.000 0.817 62 P CB 0.316 32.092 31.700 0.127 0.000 0.785 63 A N 0.601 123.458 122.820 0.062 0.000 2.024 63 A HA -0.186 4.134 4.320 0.000 0.000 0.220 63 A C 1.945 179.500 177.584 -0.049 0.000 1.164 63 A CA 1.908 53.962 52.037 0.029 0.000 0.643 63 A CB -0.990 18.023 19.000 0.021 0.000 0.806 63 A HN 0.119 nan 8.150 nan 0.000 0.451 64 D N -0.503 119.824 120.400 -0.122 0.000 2.240 64 D HA 0.147 4.787 4.640 0.000 0.000 0.206 64 D C 2.152 178.018 176.300 -0.724 0.000 0.963 64 D CA 1.060 54.864 54.000 -0.327 0.000 0.863 64 D CB -0.257 40.395 40.800 -0.246 0.000 0.973 64 D HN 0.418 nan 8.370 nan 0.000 0.501 65 A N 1.165 123.632 122.820 -0.588 0.000 1.969 65 A HA -0.189 4.131 4.320 0.000 0.000 0.218 65 A C 2.081 179.405 177.584 -0.434 0.000 1.169 65 A CA 1.423 53.096 52.037 -0.607 0.000 0.635 65 A CB -0.386 18.626 19.000 0.021 0.000 0.810 65 A HN 0.202 nan 8.150 nan 0.000 0.445 66 E N -0.399 119.711 120.200 -0.150 0.000 2.072 66 E HA -0.180 4.170 4.350 0.000 0.000 0.190 66 E C 2.250 178.758 176.600 -0.154 0.000 0.982 66 E CA 0.896 57.261 56.400 -0.058 0.000 0.803 66 E CB -0.128 29.695 29.700 0.205 0.000 0.755 66 E HN 0.584 nan 8.360 nan 0.000 0.453 67 R N 0.294 120.692 120.500 -0.169 0.000 2.083 67 R HA -0.170 4.170 4.340 0.000 0.000 0.237 67 R C 2.242 178.432 176.300 -0.184 0.000 1.137 67 R CA 1.575 57.584 56.100 -0.151 0.000 0.951 67 R CB -0.387 29.826 30.300 -0.144 0.000 0.851 67 R HN 0.205 nan 8.270 nan 0.000 0.434 68 A N 1.184 123.839 122.820 -0.274 0.000 1.908 68 A HA -0.197 4.123 4.320 0.000 0.000 0.218 68 A C 2.194 179.703 177.584 -0.125 0.000 1.181 68 A CA 1.524 53.473 52.037 -0.146 0.000 0.627 68 A CB -0.703 18.242 19.000 -0.092 0.000 0.818 68 A HN 0.476 nan 8.150 nan 0.000 0.445 69 L N -0.450 120.626 121.223 -0.245 0.000 1.976 69 L HA -0.148 4.192 4.340 0.000 0.000 0.209 69 L C 1.420 178.139 176.870 -0.251 0.000 1.071 69 L CA 2.078 56.735 54.840 -0.305 0.000 0.746 69 L CB -0.289 41.468 42.059 -0.503 0.000 0.890 69 L HN 0.424 nan 8.230 nan 0.000 0.432 70 D N -1.132 119.160 120.400 -0.181 0.000 2.856 70 D HA 0.004 4.644 4.640 0.000 0.000 0.242 70 D C 0.531 176.764 176.300 -0.111 0.000 1.226 70 D CA 0.403 54.327 54.000 -0.128 0.000 0.855 70 D CB 0.243 41.017 40.800 -0.043 0.000 1.065 70 D HN 0.248 nan 8.370 nan 0.000 0.462 71 T N -1.168 113.302 114.554 -0.141 0.000 3.764 71 T HA 0.085 4.435 4.350 0.000 0.000 0.300 71 T C 1.305 175.927 174.700 -0.129 0.000 0.943 71 T CA -0.149 61.885 62.100 -0.110 0.000 1.151 71 T CB -0.094 68.715 68.868 -0.098 0.000 1.116 71 T HN 0.068 nan 8.240 nan 0.000 0.483 72 M N 1.770 121.276 119.600 -0.157 0.000 2.494 72 M HA 0.321 4.801 4.480 0.000 0.000 0.232 72 M C 0.180 176.356 176.300 -0.207 0.000 1.137 72 M CA -0.055 55.129 55.300 -0.193 0.000 1.012 72 M CB 0.049 32.479 32.600 -0.284 0.000 1.567 72 M HN 0.010 nan 8.290 nan 0.000 0.486 73 N N 0.599 119.124 118.700 -0.292 0.000 2.452 73 N HA 0.083 4.823 4.740 0.000 0.000 0.266 73 N C 0.019 175.210 175.510 -0.533 0.000 1.175 73 N CA 0.756 53.457 53.050 -0.582 0.000 0.945 73 N CB 0.009 37.953 38.487 -0.905 0.000 1.063 73 N HN 0.325 nan 8.380 nan 0.000 0.472 74 F N -1.250 118.661 119.950 -0.065 0.000 2.344 74 F HA -0.343 4.184 4.527 0.000 0.000 0.567 74 F C 0.298 176.069 175.800 -0.048 0.000 0.510 74 F CA 0.535 58.506 58.000 -0.049 0.000 1.451 74 F CB -1.487 37.482 39.000 -0.052 0.000 2.196 74 F HN 0.393 nan 8.300 nan 0.000 0.256 75 D N 2.854 123.297 120.400 0.072 0.000 2.400 75 D HA 0.404 5.044 4.640 0.000 0.000 0.238 75 D C 0.279 176.580 176.300 0.002 0.000 1.157 75 D CA -0.189 53.822 54.000 0.019 0.000 0.889 75 D CB 0.740 41.514 40.800 -0.044 0.000 1.199 75 D HN 0.054 nan 8.370 nan 0.000 0.436 76 V N 1.130 121.044 119.914 0.000 0.000 2.924 76 V HA 0.245 4.365 4.120 0.000 0.000 0.305 76 V C 0.610 176.689 176.094 -0.025 0.000 1.073 76 V CA -0.259 62.041 62.300 -0.001 0.000 1.098 76 V CB 0.273 32.097 31.823 0.002 0.000 1.000 76 V HN 0.478 nan 8.190 nan 0.000 0.484 77 I N 3.222 123.784 120.570 -0.012 0.000 2.563 77 I HA 0.328 4.498 4.170 0.000 0.000 0.285 77 I C 0.185 176.287 176.117 -0.025 0.000 1.123 77 I CA -0.677 60.608 61.300 -0.025 0.000 1.059 77 I CB 1.601 39.593 38.000 -0.014 0.000 1.229 77 I HN 0.654 nan 8.210 nan 0.000 0.442 78 K N 4.039 124.400 120.400 -0.064 0.000 3.069 78 K HA -0.246 4.074 4.320 0.000 0.000 0.267 78 K C 0.855 177.411 176.600 -0.074 0.000 1.082 78 K CA 0.803 57.009 56.287 -0.134 0.000 0.782 78 K CB -1.188 31.139 32.500 -0.289 0.000 1.230 78 K HN 1.245 nan 8.250 nan 0.000 0.488 79 G N -0.865 107.928 108.800 -0.011 0.000 2.376 79 G HA2 -0.251 3.709 3.960 0.000 0.000 0.208 79 G HA3 -0.251 3.709 3.960 0.000 0.000 0.208 79 G C -0.127 174.804 174.900 0.051 0.000 1.032 79 G CA 0.242 45.361 45.100 0.031 0.000 0.641 79 G HN 0.159 nan 8.290 nan 0.000 0.503 80 K N 1.616 122.059 120.400 0.071 0.000 2.156 80 K HA 0.713 5.033 4.320 0.000 0.000 0.250 80 K C -2.605 174.032 176.600 0.062 0.000 0.955 80 K CA -2.184 54.145 56.287 0.071 0.000 0.855 80 K CB 1.627 34.182 32.500 0.091 0.000 1.101 80 K HN 0.136 nan 8.250 nan 0.000 0.434 81 P HA 0.179 nan 4.420 nan 0.000 0.279 81 P C -1.083 176.277 177.300 0.099 0.000 1.252 81 P CA -0.847 62.312 63.100 0.099 0.000 0.811 81 P CB 0.828 32.614 31.700 0.144 0.000 1.035 82 V N -0.290 119.671 119.914 0.079 0.000 2.370 82 V HA 0.515 4.635 4.120 0.000 0.000 0.283 82 V C 0.083 176.176 176.094 -0.002 0.000 1.023 82 V CA -0.853 61.471 62.300 0.039 0.000 0.857 82 V CB 1.230 33.075 31.823 0.036 0.000 0.985 82 V HN 0.352 nan 8.190 nan 0.000 0.443 83 R N 4.640 125.155 120.500 0.025 0.000 2.248 83 R HA 0.577 4.917 4.340 0.000 0.000 0.337 83 R C -0.726 175.546 176.300 -0.047 0.000 1.085 83 R CA -0.260 55.850 56.100 0.016 0.000 0.934 83 R CB 0.383 30.765 30.300 0.136 0.000 1.034 83 R HN 0.846 nan 8.270 nan 0.000 0.465 84 I N 5.965 126.428 120.570 -0.179 0.000 2.607 84 I HA 0.487 4.657 4.170 0.000 0.000 0.305 84 I C 0.078 176.117 176.117 -0.130 0.000 0.995 84 I CA -0.901 60.311 61.300 -0.147 0.000 1.148 84 I CB 1.778 39.659 38.000 -0.199 0.000 1.323 84 I HN 0.644 nan 8.210 nan 0.000 0.461 85 M N 2.278 121.832 119.600 -0.077 0.000 2.822 85 M HA 0.353 4.833 4.480 0.000 0.000 0.275 85 M C -2.106 174.173 176.300 -0.035 0.000 1.084 85 M CA -0.848 54.403 55.300 -0.081 0.000 0.814 85 M CB 1.066 33.684 32.600 0.030 0.000 1.693 85 M HN 0.379 nan 8.290 nan 0.000 0.531 86 W N 1.000 122.328 121.300 0.048 0.000 2.124 86 W HA 0.413 5.073 4.660 0.000 0.000 0.356 86 W C 0.891 177.458 176.519 0.080 0.000 1.302 86 W CA 0.483 57.865 57.345 0.062 0.000 1.293 86 W CB 0.136 29.618 29.460 0.036 0.000 1.199 86 W HN 0.702 nan 8.180 nan 0.000 0.606 87 S N 1.484 117.425 115.700 0.401 0.000 2.499 87 S HA 0.217 4.687 4.470 0.000 0.000 0.275 87 S C -0.617 174.096 174.600 0.188 0.000 1.257 87 S CA -0.396 57.991 58.200 0.311 0.000 1.050 87 S CB 0.533 63.959 63.200 0.376 0.000 0.937 87 S HN 0.345 nan 8.310 nan 0.000 0.490 88 Q N 3.925 123.782 119.800 0.095 0.000 2.483 88 Q HA 0.381 4.721 4.340 0.000 0.000 0.245 88 Q C 0.161 176.160 176.000 -0.002 0.000 0.902 88 Q CA -0.289 55.530 55.803 0.027 0.000 0.767 88 Q CB 0.718 29.442 28.738 -0.023 0.000 1.341 88 Q HN 0.785 nan 8.270 nan 0.000 0.453 89 R N 1.259 121.783 120.500 0.040 0.000 2.193 89 R HA 0.070 4.410 4.340 0.000 0.000 0.213 89 R C 0.001 176.299 176.300 -0.002 0.000 1.055 89 R CA 0.420 56.545 56.100 0.042 0.000 0.995 89 R CB 0.402 30.745 30.300 0.073 0.000 0.893 89 R HN 0.474 nan 8.270 nan 0.000 0.459 90 D N 2.031 122.424 120.400 -0.011 0.000 2.338 90 D HA 0.027 4.668 4.640 0.000 0.000 0.255 90 D C -1.508 174.767 176.300 -0.042 0.000 1.237 90 D CA -2.058 51.931 54.000 -0.019 0.000 0.883 90 D CB 1.442 42.234 40.800 -0.014 0.000 1.087 90 D HN 0.018 nan 8.370 nan 0.000 0.485 91 P HA -0.080 nan 4.420 nan 0.000 0.245 91 P C 1.287 178.562 177.300 -0.043 0.000 1.212 91 P CA 0.202 63.264 63.100 -0.063 0.000 0.774 91 P CB 0.162 31.826 31.700 -0.060 0.000 0.999 92 S N 1.423 117.109 115.700 -0.024 0.000 2.412 92 S HA -0.273 4.197 4.470 0.000 0.000 0.246 92 S C 1.985 176.589 174.600 0.007 0.000 1.073 92 S CA 1.479 59.676 58.200 -0.005 0.000 1.186 92 S CB -1.780 61.420 63.200 -0.000 0.000 1.084 92 S HN 0.133 nan 8.310 nan 0.000 0.434 93 L N 1.157 122.378 121.223 -0.003 0.000 2.083 93 L HA -0.090 4.250 4.340 0.000 0.000 0.209 93 L C 3.213 180.123 176.870 0.068 0.000 1.083 93 L CA 1.666 56.526 54.840 0.034 0.000 0.752 93 L CB -0.387 41.651 42.059 -0.034 0.000 0.899 93 L HN 0.401 nan 8.230 nan 0.000 0.433 94 R N -0.415 120.067 120.500 -0.030 0.000 2.120 94 R HA -0.199 4.141 4.340 0.000 0.000 0.234 94 R C 2.244 178.544 176.300 -0.000 0.000 1.123 94 R CA 1.104 57.177 56.100 -0.044 0.000 0.975 94 R CB -0.191 30.036 30.300 -0.122 0.000 0.866 94 R HN 0.299 nan 8.270 nan 0.000 0.446 95 K N 0.685 121.093 120.400 0.013 0.000 2.155 95 K HA -0.062 4.258 4.320 0.000 0.000 0.203 95 K C 1.630 178.273 176.600 0.072 0.000 1.052 95 K CA 1.493 57.802 56.287 0.036 0.000 0.948 95 K CB 0.136 32.648 32.500 0.021 0.000 0.728 95 K HN 0.137 nan 8.250 nan 0.000 0.448 96 S N -0.768 114.979 115.700 0.078 0.000 2.597 96 S HA 0.096 4.566 4.470 0.000 0.000 0.224 96 S C 1.277 175.944 174.600 0.111 0.000 0.955 96 S CA 0.264 58.519 58.200 0.092 0.000 0.933 96 S CB 0.267 63.515 63.200 0.081 0.000 0.788 96 S HN 0.396 nan 8.310 nan 0.000 0.488 97 G N 2.093 110.961 108.800 0.113 0.000 2.438 97 G HA2 -0.408 3.552 3.960 0.000 0.000 0.333 97 G HA3 -0.408 3.552 3.960 0.000 0.000 0.333 97 G C 1.182 176.007 174.900 -0.126 0.000 0.922 97 G CA 1.154 46.241 45.100 -0.022 0.000 0.763 97 G HN 1.385 nan 8.290 nan 0.000 0.511 98 V N -1.752 118.171 119.914 0.015 0.000 2.222 98 V HA -0.160 3.960 4.120 0.000 0.000 0.252 98 V C 2.537 178.612 176.094 -0.032 0.000 1.060 98 V CA 2.782 65.097 62.300 0.025 0.000 1.027 98 V CB -1.174 30.698 31.823 0.082 0.000 0.644 98 V HN 0.815 nan 8.190 nan 0.000 0.448 99 G N 0.443 109.216 108.800 -0.046 0.000 3.088 99 G HA2 0.036 3.996 3.960 0.000 0.000 0.212 99 G HA3 0.036 3.996 3.960 0.000 0.000 0.212 99 G C 0.416 175.189 174.900 -0.211 0.000 1.173 99 G CA 0.247 45.361 45.100 0.024 0.000 0.779 99 G HN 0.606 nan 8.290 nan 0.000 0.540 100 N N 1.310 119.582 118.700 -0.714 0.000 2.420 100 N HA 0.291 5.031 4.740 0.000 0.000 0.249 100 N C 0.355 175.829 175.510 -0.060 0.000 1.033 100 N CA -0.596 52.097 53.050 -0.594 0.000 0.944 100 N CB 0.406 38.350 38.487 -0.904 0.000 1.113 100 N HN 0.345 nan 8.380 nan 0.000 0.502 101 I N -0.583 120.026 120.570 0.065 0.000 2.918 101 I HA 0.633 4.803 4.170 0.000 0.000 0.316 101 I C -0.708 175.614 176.117 0.341 0.000 1.001 101 I CA -0.959 60.464 61.300 0.206 0.000 1.142 101 I CB 1.200 39.300 38.000 0.167 0.000 1.356 101 I HN 0.263 nan 8.210 nan 0.000 0.524 102 F N 4.140 124.226 119.950 0.225 0.000 2.546 102 F HA 0.719 5.246 4.527 0.000 0.000 0.320 102 F C -1.088 174.785 175.800 0.122 0.000 1.076 102 F CA -0.894 57.256 58.000 0.249 0.000 0.928 102 F CB 1.538 40.747 39.000 0.349 0.000 1.189 102 F HN 0.225 nan 8.300 nan 0.000 0.465 103 I N 4.420 124.507 120.570 -0.806 0.000 2.689 103 I HA 0.471 4.641 4.170 0.000 0.000 0.299 103 I C -0.969 174.715 176.117 -0.723 0.000 1.059 103 I CA -0.918 60.089 61.300 -0.487 0.000 1.055 103 I CB 1.737 39.517 38.000 -0.366 0.000 1.243 103 I HN 0.616 nan 8.210 nan 0.000 0.425 104 K N 4.503 124.822 120.400 -0.135 0.000 2.468 104 K HA 0.343 4.663 4.320 0.000 0.000 0.252 104 K C -0.308 176.324 176.600 0.054 0.000 0.932 104 K CA -0.399 55.869 56.287 -0.031 0.000 0.794 104 K CB 1.621 34.225 32.500 0.173 0.000 1.241 104 K HN 0.738 nan 8.250 nan 0.000 0.428 105 N N 3.527 122.248 118.700 0.034 0.000 2.825 105 N HA -0.138 4.602 4.740 0.000 0.000 0.253 105 N C -1.466 174.060 175.510 0.025 0.000 1.097 105 N CA 0.119 53.193 53.050 0.040 0.000 0.673 105 N CB -0.481 38.042 38.487 0.060 0.000 0.923 105 N HN 0.520 nan 8.380 nan 0.000 0.561 106 L N 0.820 122.043 121.223 -0.000 0.000 2.357 106 L HA 0.290 4.630 4.340 0.000 0.000 0.273 106 L C 1.809 178.677 176.870 -0.004 0.000 1.080 106 L CA 0.619 55.454 54.840 -0.009 0.000 0.803 106 L CB 0.665 42.694 42.059 -0.049 0.000 1.174 106 L HN 0.380 nan 8.230 nan 0.000 0.443 107 D N 1.913 122.314 120.400 0.002 0.000 2.408 107 D HA 0.090 4.730 4.640 0.000 0.000 0.248 107 D C 1.442 177.738 176.300 -0.007 0.000 1.122 107 D CA 1.021 55.022 54.000 0.002 0.000 0.964 107 D CB -0.519 40.285 40.800 0.006 0.000 0.884 107 D HN 0.773 nan 8.370 nan 0.000 0.524 108 K N -0.881 119.509 120.400 -0.017 0.000 3.507 108 K HA -0.319 4.001 4.320 0.000 0.000 0.306 108 K C 1.909 178.495 176.600 -0.025 0.000 1.228 108 K CA 3.037 59.309 56.287 -0.024 0.000 1.016 108 K CB -2.979 29.513 32.500 -0.013 0.000 1.305 108 K HN 1.515 nan 8.250 nan 0.000 0.417 109 S N -1.073 114.615 115.700 -0.019 0.000 2.511 109 S HA 0.404 4.874 4.470 0.000 0.000 0.214 109 S C 0.763 175.350 174.600 -0.023 0.000 0.997 109 S CA 0.175 58.364 58.200 -0.018 0.000 0.908 109 S CB -0.110 63.085 63.200 -0.009 0.000 0.803 109 S HN 0.638 nan 8.310 nan 0.000 0.504 110 I N 4.865 125.420 120.570 -0.025 0.000 2.436 110 I HA 0.164 4.334 4.170 0.000 0.000 0.289 110 I C 0.050 176.130 176.117 -0.061 0.000 1.083 110 I CA -0.430 60.852 61.300 -0.029 0.000 1.372 110 I CB 0.384 38.376 38.000 -0.013 0.000 1.408 110 I HN 0.386 nan 8.210 nan 0.000 0.516 111 D N 5.643 126.000 120.400 -0.072 0.000 2.432 111 D HA 0.107 4.747 4.640 0.000 0.000 0.258 111 D C 0.492 176.669 176.300 -0.205 0.000 1.146 111 D CA -0.646 53.284 54.000 -0.117 0.000 1.015 111 D CB 0.655 41.398 40.800 -0.094 0.000 1.107 111 D HN 0.333 nan 8.370 nan 0.000 0.529 112 N N 0.310 118.811 118.700 -0.332 0.000 2.061 112 N HA -0.176 4.564 4.740 0.000 0.000 0.193 112 N C 1.474 176.474 175.510 -0.850 0.000 1.030 112 N CA 1.263 53.908 53.050 -0.674 0.000 0.856 112 N CB -0.074 37.819 38.487 -0.989 0.000 1.023 112 N HN 0.475 nan 8.380 nan 0.000 0.424 113 K N 0.739 120.757 120.400 -0.637 0.000 2.147 113 K HA 0.004 4.324 4.320 0.000 0.000 0.205 113 K C 2.099 178.697 176.600 -0.004 0.000 1.049 113 K CA 0.940 57.089 56.287 -0.230 0.000 0.936 113 K CB -0.016 32.477 32.500 -0.011 0.000 0.722 113 K HN 0.145 nan 8.250 nan 0.000 0.446 114 A N 1.607 124.400 122.820 -0.046 0.000 1.854 114 A HA -0.130 4.190 4.320 0.000 0.000 0.214 114 A C 2.105 179.737 177.584 0.080 0.000 1.192 114 A CA 0.895 52.949 52.037 0.028 0.000 0.611 114 A CB -0.598 18.404 19.000 0.003 0.000 0.832 114 A HN 0.216 nan 8.150 nan 0.000 0.442 115 L N -1.263 119.977 121.223 0.028 0.000 2.021 115 L HA -0.231 4.109 4.340 0.000 0.000 0.215 115 L C 2.254 179.241 176.870 0.195 0.000 1.074 115 L CA 2.660 57.555 54.840 0.092 0.000 0.760 115 L CB -1.116 40.892 42.059 -0.085 0.000 0.889 115 L HN 0.528 nan 8.230 nan 0.000 0.433 116 Y N 0.871 121.182 120.300 0.017 0.000 2.030 116 Y HA -0.327 4.223 4.550 0.000 0.000 0.274 116 Y C 2.399 178.424 175.900 0.210 0.000 1.153 116 Y CA 2.404 60.579 58.100 0.125 0.000 1.115 116 Y CB -0.627 37.924 38.460 0.151 0.000 0.969 116 Y HN 0.359 nan 8.280 nan 0.000 0.488 117 D N -0.940 119.602 120.400 0.237 0.000 2.311 117 D HA -0.152 4.488 4.640 0.000 0.000 0.212 117 D C 1.917 178.268 176.300 0.085 0.000 0.972 117 D CA 1.691 55.781 54.000 0.151 0.000 0.887 117 D CB -0.172 40.732 40.800 0.173 0.000 0.915 117 D HN 0.464 nan 8.370 nan 0.000 0.497 118 T N -0.036 114.604 114.554 0.143 0.000 2.770 118 T HA -0.047 4.303 4.350 0.000 0.000 0.258 118 T C 1.540 176.277 174.700 0.062 0.000 1.039 118 T CA 0.574 62.718 62.100 0.073 0.000 1.143 118 T CB -0.196 68.718 68.868 0.076 0.000 0.866 118 T HN 0.088 nan 8.240 nan 0.000 0.428 119 F N 1.882 121.938 119.950 0.176 0.000 2.743 119 F HA 0.164 4.691 4.527 0.000 0.000 0.297 119 F C 2.614 178.660 175.800 0.409 0.000 1.131 119 F CA 0.035 58.295 58.000 0.434 0.000 1.426 119 F CB -0.745 38.409 39.000 0.258 0.000 1.116 119 F HN 0.149 nan 8.300 nan 0.000 0.583 120 S N 0.418 116.208 115.700 0.150 0.000 2.419 120 S HA -0.199 4.271 4.470 0.000 0.000 0.235 120 S C 2.262 176.921 174.600 0.099 0.000 1.019 120 S CA 0.863 59.033 58.200 -0.051 0.000 0.982 120 S CB -0.764 62.205 63.200 -0.387 0.000 0.789 120 S HN 0.260 nan 8.310 nan 0.000 0.490 121 A N 1.040 123.884 122.820 0.039 0.000 1.972 121 A HA 0.146 4.466 4.320 0.000 0.000 0.219 121 A C 1.688 179.114 177.584 -0.264 0.000 1.169 121 A CA 1.109 53.043 52.037 -0.173 0.000 0.635 121 A CB -0.974 17.798 19.000 -0.379 0.000 0.810 121 A HN 0.593 nan 8.150 nan 0.000 0.446 122 F N -0.322 119.627 119.950 -0.000 0.000 2.802 122 F HA 0.372 4.899 4.527 0.000 0.000 0.300 122 F C 1.364 177.053 175.800 -0.185 0.000 1.168 122 F CA 0.753 58.665 58.000 -0.147 0.000 1.433 122 F CB -0.248 38.566 39.000 -0.310 0.000 1.115 122 F HN 0.390 nan 8.300 nan 0.000 0.582 123 G N 0.298 109.186 108.800 0.146 0.000 2.535 123 G HA2 -0.094 3.866 3.960 0.000 0.000 0.662 123 G HA3 -0.094 3.866 3.960 0.000 0.000 0.662 123 G C -0.915 174.202 174.900 0.360 0.000 1.417 123 G CA -1.385 43.809 45.100 0.155 0.000 0.866 123 G HN 0.178 nan 8.290 nan 0.000 0.647 124 N N -0.306 118.555 118.700 0.268 0.000 1.792 124 N HA 0.064 4.805 4.740 0.000 0.000 0.321 124 N C 0.623 176.359 175.510 0.377 0.000 1.314 124 N CA 1.312 54.535 53.050 0.289 0.000 0.814 124 N CB -0.160 38.459 38.487 0.219 0.000 1.073 124 N HN 1.351 nan 8.380 nan 0.000 0.503 125 I N 1.339 122.094 120.570 0.307 0.000 2.385 125 I HA 0.256 4.426 4.170 0.000 0.000 0.294 125 I C 0.467 176.694 176.117 0.183 0.000 0.988 125 I CA -0.784 60.613 61.300 0.161 0.000 1.265 125 I CB 1.074 39.004 38.000 -0.117 0.000 1.388 125 I HN 0.291 nan 8.210 nan 0.000 0.480 126 L N 3.632 124.923 121.223 0.113 0.000 2.162 126 L HA 0.233 4.573 4.340 0.000 0.000 0.205 126 L C 0.954 177.854 176.870 0.050 0.000 1.086 126 L CA 1.228 56.111 54.840 0.071 0.000 0.778 126 L CB -0.665 41.355 42.059 -0.065 0.000 0.928 126 L HN 0.926 nan 8.230 nan 0.000 0.446 127 S N -1.348 114.377 115.700 0.042 0.000 2.561 127 S HA 0.397 4.867 4.470 0.000 0.000 0.292 127 S C -0.735 173.909 174.600 0.074 0.000 1.107 127 S CA -1.097 57.141 58.200 0.064 0.000 0.969 127 S CB -0.098 63.097 63.200 -0.008 0.000 1.150 127 S HN 0.252 nan 8.310 nan 0.000 0.451 128 C N 3.105 122.505 119.300 0.167 0.000 2.667 128 C HA 0.975 5.435 4.460 0.000 0.000 0.323 128 C C -0.752 174.342 174.990 0.172 0.000 1.214 128 C CA -0.697 58.388 59.018 0.111 0.000 1.721 128 C CB 1.002 28.772 27.740 0.050 0.000 2.275 128 C HN 1.086 nan 8.230 nan 0.000 0.491 129 K N 1.720 122.183 120.400 0.105 0.000 2.616 129 K HA 0.457 4.777 4.320 0.000 0.000 0.255 129 K C -1.742 174.845 176.600 -0.022 0.000 0.995 129 K CA -0.432 55.912 56.287 0.095 0.000 0.860 129 K CB 1.872 34.482 32.500 0.183 0.000 1.264 129 K HN 0.662 nan 8.250 nan 0.000 0.451 130 V N 4.964 124.810 119.914 -0.114 0.000 2.153 130 V HA 0.028 4.148 4.120 0.000 0.000 0.250 130 V C 0.601 176.577 176.094 -0.196 0.000 1.334 130 V CA -0.533 61.652 62.300 -0.193 0.000 1.249 130 V CB 0.429 32.145 31.823 -0.180 0.000 1.371 130 V HN 0.600 nan 8.190 nan 0.000 0.498 131 V N 5.421 125.185 119.914 -0.250 0.000 2.800 131 V HA -0.140 3.980 4.120 0.000 0.000 0.299 131 V C 0.293 176.253 176.094 -0.223 0.000 1.151 131 V CA 0.761 62.913 62.300 -0.246 0.000 1.297 131 V CB -0.372 31.168 31.823 -0.473 0.000 0.835 131 V HN 0.875 nan 8.190 nan 0.000 0.484 132 C N 4.460 123.696 119.300 -0.106 0.000 2.562 132 C HA 0.885 5.345 4.460 0.000 0.000 0.332 132 C C 0.380 175.351 174.990 -0.032 0.000 1.201 132 C CA 0.053 59.029 59.018 -0.069 0.000 1.803 132 C CB 1.135 28.852 27.740 -0.040 0.000 2.328 132 C HN 1.111 nan 8.230 nan 0.000 0.500 133 D N 0.686 121.076 120.400 -0.017 0.000 2.613 133 D HA 0.518 5.158 4.640 0.000 0.000 0.230 133 D C 0.207 176.513 176.300 0.009 0.000 1.365 133 D CA -0.197 53.807 54.000 0.005 0.000 0.976 133 D CB 0.668 41.478 40.800 0.017 0.000 1.415 133 D HN 0.707 nan 8.370 nan 0.000 0.589 134 E N 0.350 120.559 120.200 0.014 0.000 4.239 134 E HA -0.339 4.011 4.350 0.000 0.000 0.202 134 E C 1.428 178.035 176.600 0.011 0.000 1.315 134 E CA 2.625 59.035 56.400 0.016 0.000 2.198 134 E CB -0.705 29.005 29.700 0.017 0.000 1.906 134 E HN 0.623 nan 8.360 nan 0.000 0.275 135 N N 1.300 120.005 118.700 0.009 0.000 2.494 135 N HA 0.154 4.894 4.740 0.000 0.000 0.182 135 N C 0.809 176.318 175.510 -0.002 0.000 1.076 135 N CA 1.262 54.315 53.050 0.005 0.000 0.908 135 N CB 1.119 39.610 38.487 0.007 0.000 0.967 135 N HN 0.438 nan 8.380 nan 0.000 0.449 136 G N -0.286 108.509 108.800 -0.007 0.000 2.302 136 G HA2 -0.163 3.797 3.960 0.000 0.000 0.276 136 G HA3 -0.163 3.797 3.960 0.000 0.000 0.276 136 G C 0.328 175.205 174.900 -0.039 0.000 1.316 136 G CA 0.054 45.143 45.100 -0.019 0.000 0.988 136 G HN -0.094 nan 8.290 nan 0.000 0.479 137 S N -0.256 115.413 115.700 -0.051 0.000 2.453 137 S HA -0.318 4.152 4.470 0.000 0.000 0.250 137 S C 1.970 176.502 174.600 -0.114 0.000 1.044 137 S CA 2.959 61.109 58.200 -0.083 0.000 1.010 137 S CB -0.515 62.644 63.200 -0.069 0.000 0.793 137 S HN 2.005 nan 8.310 nan 0.000 0.493 138 K N -1.773 118.585 120.400 -0.071 0.000 3.580 138 K HA -0.257 4.063 4.320 0.000 0.000 0.288 138 K C 1.002 177.593 176.600 -0.015 0.000 1.160 138 K CA 2.226 58.480 56.287 -0.055 0.000 1.053 138 K CB -1.658 30.766 32.500 -0.127 0.000 1.362 138 K HN 1.051 nan 8.250 nan 0.000 0.436 139 G N -2.414 106.353 108.800 -0.054 0.000 2.397 139 G HA2 -0.281 3.679 3.960 0.000 0.000 0.211 139 G HA3 -0.281 3.679 3.960 0.000 0.000 0.211 139 G C 0.144 175.045 174.900 0.001 0.000 1.077 139 G CA 0.570 45.677 45.100 0.012 0.000 0.649 139 G HN 0.886 nan 8.290 nan 0.000 0.511 140 Y N -0.273 119.925 120.300 -0.170 0.000 2.772 140 Y HA 0.844 5.394 4.550 0.000 0.000 0.324 140 Y C 0.567 176.196 175.900 -0.452 0.000 1.169 140 Y CA -0.991 56.894 58.100 -0.359 0.000 1.198 140 Y CB 1.100 39.322 38.460 -0.396 0.000 1.402 140 Y HN 1.286 nan 8.280 nan 0.000 0.577 141 G N -0.462 107.947 108.800 -0.651 0.000 2.338 141 G HA2 0.478 4.438 3.960 0.000 0.000 0.295 141 G HA3 0.478 4.438 3.960 0.000 0.000 0.295 141 G C -2.377 172.043 174.900 -0.800 0.000 1.461 141 G CA -1.160 43.514 45.100 -0.711 0.000 0.817 141 G HN 0.602 nan 8.290 nan 0.000 0.556 142 F N -0.703 119.182 119.950 -0.109 0.000 2.577 142 F HA 0.818 5.345 4.527 0.000 0.000 0.318 142 F C -0.038 175.629 175.800 -0.221 0.000 1.065 142 F CA -1.606 56.332 58.000 -0.105 0.000 0.929 142 F CB 2.317 41.331 39.000 0.023 0.000 1.237 142 F HN 0.529 nan 8.300 nan 0.000 0.468 143 V N 1.196 121.047 119.914 -0.105 0.000 2.462 143 V HA 0.416 4.536 4.120 0.000 0.000 0.288 143 V C -1.619 174.298 176.094 -0.294 0.000 1.020 143 V CA -0.268 61.852 62.300 -0.299 0.000 0.857 143 V CB 1.060 32.497 31.823 -0.643 0.000 1.013 143 V HN 0.958 nan 8.190 nan 0.000 0.431 144 H N 6.302 125.215 119.070 -0.262 0.000 2.652 144 H HA 0.544 5.100 4.556 0.000 0.000 0.298 144 H C -0.665 174.560 175.328 -0.171 0.000 1.076 144 H CA -0.457 55.488 56.048 -0.170 0.000 1.360 144 H CB 0.721 30.402 29.762 -0.136 0.000 1.421 144 H HN 0.639 nan 8.280 nan 0.000 0.464 145 F N 2.277 122.400 119.950 0.290 0.000 2.368 145 F HA 0.069 4.596 4.527 0.000 0.000 0.315 145 F C 1.856 177.818 175.800 0.270 0.000 1.145 145 F CA -0.239 57.900 58.000 0.232 0.000 1.095 145 F CB 0.922 40.014 39.000 0.152 0.000 1.286 145 F HN 0.656 nan 8.300 nan 0.000 0.530 146 E N -0.503 119.946 120.200 0.414 0.000 2.112 146 E HA -0.023 4.327 4.350 0.000 0.000 0.190 146 E C -0.279 176.446 176.600 0.209 0.000 0.979 146 E CA 0.892 57.439 56.400 0.245 0.000 0.814 146 E CB 0.282 30.097 29.700 0.193 0.000 0.762 146 E HN 0.610 nan 8.360 nan 0.000 0.460 147 T N 0.155 114.832 114.554 0.206 0.000 2.863 147 T HA 0.081 4.431 4.350 0.000 0.000 0.285 147 T C 0.285 175.055 174.700 0.116 0.000 1.009 147 T CA -0.692 61.484 62.100 0.127 0.000 0.989 147 T CB 1.732 70.643 68.868 0.071 0.000 1.004 147 T HN 0.164 nan 8.240 nan 0.000 0.455 148 Q N 1.260 121.113 119.800 0.087 0.000 2.472 148 Q HA 0.057 4.397 4.340 0.000 0.000 0.208 148 Q C 1.177 177.186 176.000 0.015 0.000 0.958 148 Q CA 0.868 56.709 55.803 0.063 0.000 0.932 148 Q CB 0.171 28.943 28.738 0.057 0.000 1.007 148 Q HN 0.569 nan 8.270 nan 0.000 0.508 149 E N 1.263 121.465 120.200 0.003 0.000 2.072 149 E HA -0.132 4.218 4.350 0.000 0.000 0.191 149 E C 1.926 178.485 176.600 -0.067 0.000 0.985 149 E CA 1.288 57.676 56.400 -0.019 0.000 0.801 149 E CB -0.025 29.670 29.700 -0.009 0.000 0.750 149 E HN 0.561 nan 8.360 nan 0.000 0.452 150 A N 1.313 124.059 122.820 -0.123 0.000 1.929 150 A HA 0.047 4.367 4.320 0.000 0.000 0.216 150 A C 2.365 179.618 177.584 -0.552 0.000 1.176 150 A CA 1.435 53.277 52.037 -0.324 0.000 0.628 150 A CB -0.330 18.422 19.000 -0.413 0.000 0.816 150 A HN 0.245 nan 8.150 nan 0.000 0.444 151 A N -0.101 122.547 122.820 -0.285 0.000 1.969 151 A HA -0.136 4.184 4.320 0.000 0.000 0.218 151 A C 1.893 179.438 177.584 -0.065 0.000 1.169 151 A CA 1.655 53.681 52.037 -0.019 0.000 0.635 151 A CB -0.393 18.718 19.000 0.185 0.000 0.810 151 A HN 0.630 nan 8.150 nan 0.000 0.445 152 E N -0.492 119.664 120.200 -0.074 0.000 2.015 152 E HA -0.134 4.216 4.350 0.000 0.000 0.191 152 E C 2.306 178.854 176.600 -0.086 0.000 0.991 152 E CA 0.989 57.356 56.400 -0.055 0.000 0.802 152 E CB -0.174 29.508 29.700 -0.030 0.000 0.759 152 E HN 0.490 nan 8.360 nan 0.000 0.447 153 R N 0.467 120.919 120.500 -0.080 0.000 2.127 153 R HA -0.152 4.188 4.340 0.000 0.000 0.238 153 R C 2.267 178.476 176.300 -0.151 0.000 1.134 153 R CA 0.992 57.083 56.100 -0.014 0.000 0.975 153 R CB -0.297 30.058 30.300 0.092 0.000 0.865 153 R HN 0.131 nan 8.270 nan 0.000 0.447 154 A N 1.585 124.142 122.820 -0.438 0.000 1.858 154 A HA -0.070 4.250 4.320 0.000 0.000 0.216 154 A C 1.236 178.536 177.584 -0.474 0.000 1.190 154 A CA 0.828 52.286 52.037 -0.965 0.000 0.617 154 A CB -0.290 18.454 19.000 -0.426 0.000 0.827 154 A HN 0.037 nan 8.150 nan 0.000 0.443 155 I N -1.887 118.562 120.570 -0.201 0.000 3.327 155 I HA 0.380 4.550 4.170 0.000 0.000 0.280 155 I C 1.853 177.892 176.117 -0.131 0.000 1.207 155 I CA 1.079 62.299 61.300 -0.133 0.000 1.280 155 I CB -0.770 37.180 38.000 -0.084 0.000 1.417 155 I HN 0.761 nan 8.210 nan 0.000 0.639 156 E N 1.730 121.866 120.200 -0.108 0.000 4.234 156 E HA -0.400 3.950 4.350 0.000 0.000 0.187 156 E C 1.759 178.327 176.600 -0.053 0.000 1.237 156 E CA 2.021 58.380 56.400 -0.069 0.000 2.362 156 E CB -1.645 28.029 29.700 -0.045 0.000 1.813 156 E HN 0.677 nan 8.360 nan 0.000 0.402 157 K N -0.559 119.815 120.400 -0.043 0.000 2.097 157 K HA 0.165 4.485 4.320 0.000 0.000 0.205 157 K C 2.325 178.921 176.600 -0.008 0.000 1.050 157 K CA 2.124 58.424 56.287 0.022 0.000 0.938 157 K CB -0.016 32.592 32.500 0.179 0.000 0.718 157 K HN 0.524 nan 8.250 nan 0.000 0.442 158 M N 0.010 119.539 119.600 -0.118 0.000 2.552 158 M HA 0.073 4.553 4.480 0.000 0.000 0.264 158 M C 0.272 176.525 176.300 -0.079 0.000 1.159 158 M CA 0.145 55.367 55.300 -0.131 0.000 1.176 158 M CB -1.048 31.363 32.600 -0.314 0.000 1.327 158 M HN -0.001 nan 8.290 nan 0.000 0.481 159 N N 1.234 119.873 118.700 -0.102 0.000 2.294 159 N HA 0.065 4.806 4.740 0.000 0.000 0.248 159 N C 1.193 176.670 175.510 -0.054 0.000 1.242 159 N CA 1.938 54.915 53.050 -0.122 0.000 0.848 159 N CB 0.357 38.715 38.487 -0.215 0.000 1.084 159 N HN 0.507 nan 8.380 nan 0.000 0.457 160 G N 1.204 109.997 108.800 -0.011 0.000 2.270 160 G HA2 -0.344 3.616 3.960 0.000 0.000 0.268 160 G HA3 -0.344 3.616 3.960 0.000 0.000 0.268 160 G C 0.349 175.264 174.900 0.025 0.000 0.982 160 G CA 0.916 46.034 45.100 0.029 0.000 0.628 160 G HN 0.639 nan 8.290 nan 0.000 0.544 161 M N -0.331 119.275 119.600 0.010 0.000 2.163 161 M HA 0.677 5.157 4.480 0.000 0.000 0.305 161 M C 0.307 176.619 176.300 0.020 0.000 1.166 161 M CA -1.072 54.233 55.300 0.008 0.000 1.132 161 M CB 0.794 33.390 32.600 -0.007 0.000 1.413 161 M HN 0.194 nan 8.290 nan 0.000 0.478 162 L N 2.915 124.147 121.223 0.015 0.000 2.257 162 L HA 0.477 4.817 4.340 0.000 0.000 0.290 162 L C -1.573 175.307 176.870 0.016 0.000 1.044 162 L CA 0.255 55.107 54.840 0.019 0.000 0.810 162 L CB 0.025 42.093 42.059 0.015 0.000 1.193 162 L HN 0.485 nan 8.230 nan 0.000 0.425 163 L N 5.936 127.175 121.223 0.026 0.000 2.294 163 L HA 0.433 4.773 4.340 0.000 0.000 0.283 163 L C -0.064 176.821 176.870 0.025 0.000 1.015 163 L CA -0.805 54.052 54.840 0.029 0.000 0.831 163 L CB 0.905 42.996 42.059 0.053 0.000 1.217 163 L HN 0.683 nan 8.230 nan 0.000 0.420 164 N N 2.974 121.685 118.700 0.018 0.000 2.608 164 N HA -0.227 4.513 4.740 0.000 0.000 0.273 164 N C 0.397 175.915 175.510 0.013 0.000 1.133 164 N CA 1.440 54.498 53.050 0.014 0.000 0.726 164 N CB -0.536 37.959 38.487 0.013 0.000 0.890 164 N HN 1.029 nan 8.380 nan 0.000 0.548 165 D N -1.030 119.377 120.400 0.012 0.000 2.723 165 D HA -0.236 4.404 4.640 0.000 0.000 0.236 165 D C 0.242 176.551 176.300 0.015 0.000 1.138 165 D CA 1.763 55.770 54.000 0.012 0.000 0.676 165 D CB -1.323 39.482 40.800 0.009 0.000 1.069 165 D HN 0.855 nan 8.370 nan 0.000 0.430 166 R N -1.035 119.477 120.500 0.020 0.000 2.808 166 R HA 0.324 4.664 4.340 0.000 0.000 0.254 166 R C -1.239 175.082 176.300 0.034 0.000 1.145 166 R CA -0.693 55.422 56.100 0.025 0.000 1.066 166 R CB 0.911 31.225 30.300 0.024 0.000 1.268 166 R HN 0.233 nan 8.270 nan 0.000 0.447 167 K N 3.477 123.901 120.400 0.039 0.000 2.383 167 K HA 0.153 4.473 4.320 0.000 0.000 0.286 167 K C 0.446 177.090 176.600 0.073 0.000 1.051 167 K CA -0.203 56.114 56.287 0.050 0.000 0.974 167 K CB 1.037 33.567 32.500 0.050 0.000 0.968 167 K HN 0.400 nan 8.250 nan 0.000 0.475 168 V N 0.929 120.891 119.914 0.080 0.000 2.863 168 V HA 0.518 4.638 4.120 0.000 0.000 0.307 168 V C -0.446 175.744 176.094 0.160 0.000 1.061 168 V CA -0.947 61.421 62.300 0.113 0.000 1.024 168 V CB 0.954 32.842 31.823 0.109 0.000 1.049 168 V HN 0.599 nan 8.190 nan 0.000 0.471 169 F N 2.670 122.642 119.950 0.038 0.000 2.458 169 F HA 0.800 5.327 4.527 0.000 0.000 0.336 169 F C -0.686 175.158 175.800 0.074 0.000 1.114 169 F CA -0.598 57.439 58.000 0.061 0.000 0.987 169 F CB 1.752 40.801 39.000 0.081 0.000 1.130 169 F HN 0.460 nan 8.300 nan 0.000 0.458 170 V N 5.645 125.204 119.914 -0.591 0.000 2.524 170 V HA 0.852 4.972 4.120 0.000 0.000 0.297 170 V C -0.114 175.685 176.094 -0.492 0.000 1.035 170 V CA -0.344 61.763 62.300 -0.322 0.000 0.867 170 V CB 0.907 32.685 31.823 -0.075 0.000 1.004 170 V HN 1.095 nan 8.190 nan 0.000 0.426 171 G N 2.844 111.542 108.800 -0.171 0.000 2.687 171 G HA2 0.560 4.520 3.960 0.000 0.000 0.291 171 G HA3 0.560 4.520 3.960 0.000 0.000 0.291 171 G C -1.079 173.916 174.900 0.157 0.000 1.420 171 G CA -1.076 43.992 45.100 -0.054 0.000 0.796 171 G HN 0.615 nan 8.290 nan 0.000 0.485 172 R N -0.585 119.988 120.500 0.121 0.000 2.678 172 R HA -0.007 4.333 4.340 0.000 0.000 0.264 172 R C 0.994 177.423 176.300 0.214 0.000 0.995 172 R CA -0.149 56.038 56.100 0.144 0.000 1.098 172 R CB 0.031 30.381 30.300 0.085 0.000 0.949 172 R HN 0.449 nan 8.270 nan 0.000 0.422 173 F N 3.489 123.499 119.950 0.099 0.000 2.031 173 F HA -0.103 4.424 4.527 0.000 0.000 0.295 173 F C 0.227 176.044 175.800 0.030 0.000 1.133 173 F CA 1.774 59.849 58.000 0.125 0.000 1.188 173 F CB -0.069 38.986 39.000 0.092 0.000 0.974 173 F HN 0.581 nan 8.300 nan 0.000 0.473 174 K N 1.153 121.365 120.400 -0.314 0.000 6.691 174 K HA -0.128 4.192 4.320 0.000 0.000 0.741 174 K C 0.165 176.266 176.600 -0.833 0.000 2.096 174 K CA 0.282 56.310 56.287 -0.432 0.000 1.671 174 K CB -1.436 30.861 32.500 -0.337 0.000 1.891 174 K HN 0.512 nan 8.250 nan 0.000 0.314 175 S N 0.000 115.422 115.700 -0.464 0.000 2.498 175 S HA 0.000 4.470 4.470 0.000 0.000 0.327 175 S CA 0.000 58.009 58.200 -0.319 0.000 1.107 175 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517