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 2cig_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVGLIWAQAT SGVIGRGGDI PWRLPEDQAH FREITMGHTI VMGRRVWDSL DATA SEQUENCE PAKVRPLPGR RNVVLSRQAD FMASGAEVVG SLEEALTSPE TWVIGGGQVY DATA SEQUENCE ALALPYATRC EVTEVDIGLP REAGDALAPV LDETWRGETG EWRFSRSGLR DATA SEQUENCE YRLYSYHRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.191 176.300 -0.182 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.107 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.124 0.000 1.302 2 V N 3.901 123.720 119.914 -0.158 0.000 2.448 2 V HA 0.907 5.030 4.120 0.006 0.000 0.295 2 V C 0.614 176.519 176.094 -0.314 0.000 1.025 2 V CA -0.431 61.745 62.300 -0.207 0.000 0.859 2 V CB 1.741 33.548 31.823 -0.026 0.000 0.988 2 V HN 0.925 nan 8.190 nan 0.000 0.431 3 G N 4.020 112.387 108.800 -0.722 0.000 2.453 3 G HA2 0.713 4.677 3.960 0.006 0.000 0.323 3 G HA3 0.713 4.677 3.960 0.006 0.000 0.323 3 G C -1.585 173.193 174.900 -0.203 0.000 1.198 3 G CA -0.576 44.007 45.100 -0.861 0.000 0.959 3 G HN 0.405 nan 8.290 nan 0.000 0.482 4 L N 0.833 122.192 121.223 0.225 0.000 2.334 4 L HA 0.673 5.016 4.340 0.006 0.000 0.276 4 L C -0.198 177.053 176.870 0.636 0.000 1.014 4 L CA -1.035 54.116 54.840 0.519 0.000 0.815 4 L CB 1.797 44.165 42.059 0.516 0.000 1.268 4 L HN 0.533 nan 8.230 nan 0.000 0.428 5 I N 2.718 123.711 120.570 0.705 0.000 2.534 5 I HA 0.625 4.799 4.170 0.006 0.000 0.288 5 I C -1.745 174.720 176.117 0.581 0.000 1.077 5 I CA -0.252 61.327 61.300 0.465 0.000 1.051 5 I CB 1.194 39.373 38.000 0.298 0.000 1.234 5 I HN 0.772 nan 8.210 nan 0.000 0.425 6 W N 6.459 127.857 121.300 0.162 0.000 2.988 6 W HA 0.896 5.558 4.660 0.002 0.000 0.355 6 W C -1.980 174.646 176.519 0.180 0.000 1.233 6 W CA -0.994 56.440 57.345 0.149 0.000 1.176 6 W CB 0.767 30.102 29.460 -0.208 0.000 1.477 6 W HN 0.598 nan 8.180 nan 0.000 0.582 7 A N 1.938 125.070 122.820 0.519 0.000 2.355 7 A HA 0.764 5.087 4.320 0.006 0.000 0.317 7 A C -0.968 177.037 177.584 0.701 0.000 1.094 7 A CA -0.841 51.481 52.037 0.475 0.000 0.764 7 A CB 1.448 20.765 19.000 0.529 0.000 1.230 7 A HN 0.774 nan 8.150 nan 0.000 0.448 8 Q N 1.643 121.713 119.800 0.449 0.000 2.397 8 Q HA 0.778 5.122 4.340 0.006 0.000 0.275 8 Q C -0.297 175.661 176.000 -0.071 0.000 1.090 8 Q CA -0.778 55.244 55.803 0.365 0.000 0.809 8 Q CB 1.994 30.981 28.738 0.415 0.000 1.362 8 Q HN 1.124 nan 8.270 nan 0.000 0.431 9 A N 1.578 124.284 122.820 -0.189 0.000 2.448 9 A HA 0.156 4.479 4.320 0.006 0.000 0.239 9 A C 0.938 178.508 177.584 -0.022 0.000 1.080 9 A CA 0.369 52.277 52.037 -0.215 0.000 0.779 9 A CB -0.009 18.954 19.000 -0.061 0.000 1.026 9 A HN 0.898 nan 8.150 nan 0.000 0.499 10 T N 1.287 115.841 114.554 -0.001 0.000 2.721 10 T HA -0.207 4.147 4.350 0.006 0.000 0.268 10 T C 2.092 176.821 174.700 0.049 0.000 1.038 10 T CA 2.307 64.440 62.100 0.056 0.000 1.145 10 T CB -0.472 68.439 68.868 0.073 0.000 0.858 10 T HN 1.061 nan 8.240 nan 0.000 0.459 11 S N 0.336 116.061 115.700 0.042 0.000 2.507 11 S HA 0.187 4.661 4.470 0.006 0.000 0.235 11 S C 1.978 176.607 174.600 0.047 0.000 0.988 11 S CA 1.018 59.245 58.200 0.045 0.000 0.944 11 S CB -0.432 62.798 63.200 0.050 0.000 0.762 11 S HN 0.804 nan 8.310 nan 0.000 0.526 12 G N -0.066 108.772 108.800 0.064 0.000 2.232 12 G HA2 -0.232 3.732 3.960 0.006 0.000 0.226 12 G HA3 -0.232 3.732 3.960 0.006 0.000 0.226 12 G C 0.070 175.020 174.900 0.083 0.000 0.996 12 G CA -0.160 44.974 45.100 0.057 0.000 0.626 12 G HN 0.661 nan 8.290 nan 0.000 0.509 13 V N 2.482 122.474 119.914 0.131 0.000 2.655 13 V HA 0.420 4.544 4.120 0.006 0.000 0.300 13 V C 1.728 178.017 176.094 0.325 0.000 1.044 13 V CA 1.114 63.523 62.300 0.181 0.000 1.095 13 V CB 1.193 33.137 31.823 0.201 0.000 0.952 13 V HN 0.710 nan 8.190 nan 0.000 0.485 14 I N 1.268 121.982 120.570 0.240 0.000 4.592 14 I HA 0.659 4.832 4.170 0.006 0.000 0.329 14 I C 0.714 176.864 176.117 0.054 0.000 1.309 14 I CA 0.185 61.656 61.300 0.286 0.000 1.243 14 I CB 0.944 39.075 38.000 0.218 0.000 1.241 14 I HN 0.619 nan 8.210 nan 0.000 0.434 15 G N 1.636 110.454 108.800 0.030 0.000 2.746 15 G HA2 0.692 4.656 3.960 0.006 0.000 0.297 15 G HA3 0.692 4.656 3.960 0.006 0.000 0.297 15 G C -1.796 173.089 174.900 -0.025 0.000 1.426 15 G CA -0.720 44.352 45.100 -0.048 0.000 0.989 15 G HN 0.243 nan 8.290 nan 0.000 0.520 16 R N 0.873 121.342 120.500 -0.052 0.000 2.535 16 R HA 0.521 4.864 4.340 0.006 0.000 0.274 16 R C 0.640 176.917 176.300 -0.038 0.000 1.090 16 R CA 0.201 56.286 56.100 -0.025 0.000 0.930 16 R CB 1.481 31.780 30.300 -0.001 0.000 1.223 16 R HN 1.923 nan 8.270 nan 0.000 0.441 17 G N 1.818 110.602 108.800 -0.026 0.000 2.225 17 G HA2 -0.225 3.739 3.960 0.006 0.000 0.267 17 G HA3 -0.225 3.739 3.960 0.006 0.000 0.267 17 G C 0.801 175.679 174.900 -0.037 0.000 1.024 17 G CA 0.776 45.860 45.100 -0.027 0.000 0.784 17 G HN 1.690 nan 8.290 nan 0.000 0.507 18 G N -1.402 107.372 108.800 -0.043 0.000 2.179 18 G HA2 -0.181 3.783 3.960 0.006 0.000 0.260 18 G HA3 -0.181 3.783 3.960 0.006 0.000 0.260 18 G C 0.130 174.987 174.900 -0.073 0.000 0.977 18 G CA 1.117 46.187 45.100 -0.050 0.000 0.641 18 G HN 1.319 nan 8.290 nan 0.000 0.533 19 D N -0.733 119.611 120.400 -0.094 0.000 2.801 19 D HA 0.582 5.225 4.640 0.006 0.000 0.277 19 D C -0.104 176.074 176.300 -0.203 0.000 1.125 19 D CA -0.934 52.983 54.000 -0.138 0.000 1.102 19 D CB 0.998 41.717 40.800 -0.135 0.000 1.400 19 D HN 0.163 nan 8.370 nan 0.000 0.601 20 I N 1.432 121.817 120.570 -0.309 0.000 2.321 20 I HA 0.153 4.326 4.170 0.006 0.000 0.291 20 I C -1.868 173.901 176.117 -0.580 0.000 0.998 20 I CA -1.789 59.168 61.300 -0.572 0.000 1.227 20 I CB 1.733 39.285 38.000 -0.747 0.000 1.368 20 I HN 0.039 nan 8.210 nan 0.000 0.466 21 P HA 0.054 nan 4.420 nan 0.000 0.254 21 P C -1.375 175.990 177.300 0.107 0.000 1.631 21 P CA 0.227 63.251 63.100 -0.127 0.000 0.861 21 P CB -0.706 31.029 31.700 0.058 0.000 1.663 22 W N -1.955 119.354 121.300 0.016 0.000 2.982 22 W HA 0.550 5.213 4.660 0.005 0.000 0.344 22 W C -1.479 175.041 176.519 0.001 0.000 1.215 22 W CA -0.980 56.374 57.345 0.015 0.000 1.182 22 W CB 0.467 29.944 29.460 0.028 0.000 1.437 22 W HN -0.435 nan 8.180 nan 0.000 0.570 23 R N 1.744 122.425 120.500 0.302 0.000 2.494 23 R HA 0.709 5.052 4.340 0.006 0.000 0.305 23 R C -1.623 174.830 176.300 0.255 0.000 0.959 23 R CA -1.219 54.987 56.100 0.177 0.000 0.864 23 R CB 1.706 32.053 30.300 0.077 0.000 1.159 23 R HN 0.766 nan 8.270 nan 0.000 0.446 24 L N 5.689 127.024 121.223 0.187 0.000 2.435 24 L HA 0.322 4.665 4.340 0.006 0.000 0.259 24 L C -1.953 174.908 176.870 -0.015 0.000 1.563 24 L CA -0.925 53.959 54.840 0.074 0.000 0.789 24 L CB 1.658 43.779 42.059 0.104 0.000 0.989 24 L HN 0.361 nan 8.230 nan 0.000 0.522 25 P HA -0.110 nan 4.420 nan 0.000 0.225 25 P C 0.704 177.987 177.300 -0.028 0.000 1.148 25 P CA 0.983 64.073 63.100 -0.017 0.000 0.779 25 P CB 0.508 32.207 31.700 -0.002 0.000 0.780 26 E N -0.019 120.133 120.200 -0.080 0.000 2.265 26 E HA -0.167 4.186 4.350 0.006 0.000 0.196 26 E C 1.719 178.282 176.600 -0.062 0.000 0.996 26 E CA 0.923 57.275 56.400 -0.080 0.000 0.832 26 E CB -0.833 28.765 29.700 -0.169 0.000 0.756 26 E HN 0.218 nan 8.360 nan 0.000 0.491 27 D N -0.150 120.199 120.400 -0.085 0.000 2.224 27 D HA -0.110 4.533 4.640 0.006 0.000 0.205 27 D C 1.520 177.896 176.300 0.128 0.000 0.965 27 D CA 0.637 54.657 54.000 0.034 0.000 0.852 27 D CB 0.139 40.966 40.800 0.045 0.000 0.947 27 D HN 0.080 nan 8.370 nan 0.000 0.494 28 Q N -0.167 119.677 119.800 0.074 0.000 2.084 28 Q HA -0.026 4.317 4.340 0.006 0.000 0.202 28 Q C 2.076 178.166 176.000 0.150 0.000 0.978 28 Q CA 1.775 57.636 55.803 0.097 0.000 0.844 28 Q CB -0.268 28.493 28.738 0.040 0.000 0.898 28 Q HN 0.305 nan 8.270 nan 0.000 0.426 29 A N -0.126 122.767 122.820 0.122 0.000 1.930 29 A HA -0.219 4.105 4.320 0.006 0.000 0.217 29 A C 1.950 179.607 177.584 0.122 0.000 1.175 29 A CA 1.586 53.688 52.037 0.107 0.000 0.627 29 A CB -0.770 18.283 19.000 0.090 0.000 0.815 29 A HN 0.577 nan 8.150 nan 0.000 0.443 30 H N -1.988 117.125 119.070 0.071 0.000 2.363 30 H HA -0.136 4.424 4.556 0.007 0.000 0.301 30 H C 1.986 177.332 175.328 0.031 0.000 1.074 30 H CA 1.743 57.816 56.048 0.040 0.000 1.354 30 H CB -0.299 29.496 29.762 0.056 0.000 1.397 30 H HN 0.459 nan 8.280 nan 0.000 0.516 31 F N 2.055 121.872 119.950 -0.222 0.000 2.095 31 F HA -0.178 4.353 4.527 0.006 0.000 0.298 31 F C 2.766 178.432 175.800 -0.223 0.000 1.104 31 F CA 1.555 59.398 58.000 -0.262 0.000 1.232 31 F CB -0.255 38.697 39.000 -0.080 0.000 0.987 31 F HN 0.010 nan 8.300 nan 0.000 0.475 32 R N -0.045 120.444 120.500 -0.017 0.000 2.073 32 R HA -0.221 4.123 4.340 0.006 0.000 0.234 32 R C 2.204 178.386 176.300 -0.197 0.000 1.134 32 R CA 1.697 57.738 56.100 -0.098 0.000 0.952 32 R CB -0.657 29.659 30.300 0.027 0.000 0.850 32 R HN 0.381 nan 8.270 nan 0.000 0.433 33 E N 1.372 121.473 120.200 -0.165 0.000 2.085 33 E HA -0.186 4.167 4.350 0.006 0.000 0.194 33 E C 1.731 178.178 176.600 -0.256 0.000 0.994 33 E CA 1.460 57.768 56.400 -0.153 0.000 0.801 33 E CB -0.220 29.439 29.700 -0.068 0.000 0.743 33 E HN 0.156 nan 8.360 nan 0.000 0.453 34 I N 1.205 121.495 120.570 -0.466 0.000 2.252 34 I HA -0.173 4.000 4.170 0.006 0.000 0.245 34 I C 2.426 178.135 176.117 -0.681 0.000 1.102 34 I CA 2.017 62.906 61.300 -0.684 0.000 1.385 34 I CB -1.647 35.723 38.000 -1.051 0.000 1.064 34 I HN 0.464 nan 8.210 nan 0.000 0.414 35 T N -2.330 111.834 114.554 -0.650 0.000 3.051 35 T HA 0.063 4.417 4.350 0.006 0.000 0.255 35 T C 0.969 175.566 174.700 -0.172 0.000 1.085 35 T CA -0.219 61.598 62.100 -0.472 0.000 1.109 35 T CB -0.158 68.289 68.868 -0.701 0.000 0.921 35 T HN -0.015 nan 8.240 nan 0.000 0.488 36 M N 2.495 121.969 119.600 -0.210 0.000 2.251 36 M HA 0.419 4.902 4.480 0.006 0.000 0.343 36 M C 1.449 177.569 176.300 -0.300 0.000 1.245 36 M CA 0.699 55.894 55.300 -0.175 0.000 1.061 36 M CB -0.499 32.019 32.600 -0.136 0.000 1.723 36 M HN 0.627 nan 8.290 nan 0.000 0.449 37 G N 2.368 111.027 108.800 -0.235 0.000 2.179 37 G HA2 -0.209 3.754 3.960 0.006 0.000 0.260 37 G HA3 -0.209 3.754 3.960 0.006 0.000 0.260 37 G C 0.089 174.797 174.900 -0.321 0.000 0.977 37 G CA 0.337 45.262 45.100 -0.292 0.000 0.641 37 G HN 0.860 nan 8.290 nan 0.000 0.533 38 H N -0.106 118.998 119.070 0.057 0.000 2.676 38 H HA 0.599 5.158 4.556 0.006 0.000 0.352 38 H C 0.094 175.487 175.328 0.109 0.000 1.193 38 H CA 0.114 56.229 56.048 0.112 0.000 1.243 38 H CB 0.937 30.836 29.762 0.228 0.000 1.751 38 H HN 0.089 nan 8.280 nan 0.000 0.567 39 T N 2.897 117.614 114.554 0.272 0.000 2.884 39 T HA 0.358 4.712 4.350 0.006 0.000 0.298 39 T C 0.819 175.648 174.700 0.215 0.000 0.998 39 T CA -0.391 61.817 62.100 0.180 0.000 1.124 39 T CB -0.222 68.717 68.868 0.117 0.000 0.931 39 T HN 0.393 nan 8.240 nan 0.000 0.531 40 I N -0.042 120.640 120.570 0.187 0.000 2.530 40 I HA 0.847 5.021 4.170 0.006 0.000 0.297 40 I C -1.036 175.178 176.117 0.162 0.000 1.011 40 I CA -1.235 60.192 61.300 0.211 0.000 1.107 40 I CB 1.858 39.994 38.000 0.227 0.000 1.285 40 I HN 0.218 nan 8.210 nan 0.000 0.436 41 V N 6.763 126.769 119.914 0.153 0.000 2.540 41 V HA 0.611 4.735 4.120 0.006 0.000 0.302 41 V C 0.017 176.164 176.094 0.089 0.000 1.035 41 V CA -0.477 61.877 62.300 0.090 0.000 0.873 41 V CB 1.770 33.618 31.823 0.042 0.000 0.992 41 V HN 0.915 nan 8.190 nan 0.000 0.428 42 M N 3.072 122.709 119.600 0.062 0.000 2.531 42 M HA 0.829 5.313 4.480 0.006 0.000 0.286 42 M C 0.034 176.326 176.300 -0.013 0.000 1.232 42 M CA -0.554 54.766 55.300 0.033 0.000 0.877 42 M CB 2.136 34.810 32.600 0.123 0.000 1.726 42 M HN 0.631 nan 8.290 nan 0.000 0.463 43 G N 1.190 109.951 108.800 -0.065 0.000 2.594 43 G HA2 0.167 4.130 3.960 0.006 0.000 0.243 43 G HA3 0.167 4.130 3.960 0.006 0.000 0.243 43 G C 0.511 175.382 174.900 -0.048 0.000 1.229 43 G CA -0.457 44.594 45.100 -0.081 0.000 0.843 43 G HN 0.931 nan 8.290 nan 0.000 0.578 44 R N 0.695 121.118 120.500 -0.127 0.000 2.117 44 R HA -0.108 4.236 4.340 0.006 0.000 0.243 44 R C 2.536 178.815 176.300 -0.035 0.000 1.143 44 R CA 1.431 57.421 56.100 -0.184 0.000 0.968 44 R CB -0.286 29.714 30.300 -0.500 0.000 0.863 44 R HN 0.685 nan 8.270 nan 0.000 0.444 45 R N -0.420 120.047 120.500 -0.054 0.000 2.092 45 R HA -0.063 4.280 4.340 0.006 0.000 0.231 45 R C 2.352 178.663 176.300 0.019 0.000 1.119 45 R CA 1.360 57.450 56.100 -0.017 0.000 0.970 45 R CB -0.272 30.002 30.300 -0.043 0.000 0.864 45 R HN 0.061 nan 8.270 nan 0.000 0.440 46 V N 0.705 120.630 119.914 0.019 0.000 2.295 46 V HA -0.275 3.849 4.120 0.006 0.000 0.246 46 V C 2.085 178.234 176.094 0.091 0.000 1.049 46 V CA 1.618 63.934 62.300 0.026 0.000 1.024 46 V CB -0.683 31.142 31.823 0.002 0.000 0.648 46 V HN 0.559 nan 8.190 nan 0.000 0.447 47 W N 1.513 122.806 121.300 -0.012 0.000 2.318 47 W HA -0.253 4.413 4.660 0.010 0.000 0.313 47 W C 2.086 178.630 176.519 0.042 0.000 1.221 47 W CA 2.324 59.690 57.345 0.035 0.000 1.266 47 W CB -0.416 29.093 29.460 0.081 0.000 1.150 47 W HN 0.356 nan 8.180 nan 0.000 0.496 48 D N 0.069 120.568 120.400 0.165 0.000 2.182 48 D HA -0.193 4.450 4.640 0.006 0.000 0.201 48 D C 2.404 178.663 176.300 -0.068 0.000 0.986 48 D CA 2.305 56.338 54.000 0.055 0.000 0.847 48 D CB -0.680 40.184 40.800 0.107 0.000 0.942 48 D HN 0.251 nan 8.370 nan 0.000 0.467 49 S N -0.297 115.364 115.700 -0.066 0.000 2.481 49 S HA -0.041 4.433 4.470 0.006 0.000 0.231 49 S C 1.030 175.543 174.600 -0.145 0.000 0.996 49 S CA -0.051 58.092 58.200 -0.095 0.000 0.942 49 S CB -0.408 62.742 63.200 -0.083 0.000 0.768 49 S HN 0.139 nan 8.310 nan 0.000 0.520 50 L N 2.478 123.576 121.223 -0.209 0.000 2.367 50 L HA 0.395 4.739 4.340 0.006 0.000 0.275 50 L C -2.406 174.310 176.870 -0.257 0.000 1.129 50 L CA -2.193 52.495 54.840 -0.253 0.000 0.839 50 L CB 0.043 41.897 42.059 -0.342 0.000 1.133 50 L HN 0.016 nan 8.230 nan 0.000 0.453 51 P HA 0.020 nan 4.420 nan 0.000 0.269 51 P C 0.312 177.503 177.300 -0.181 0.000 1.209 51 P CA -0.109 62.898 63.100 -0.155 0.000 0.776 51 P CB 0.940 32.571 31.700 -0.114 0.000 0.876 52 A N 4.416 127.147 122.820 -0.148 0.000 1.958 52 A HA -0.268 4.056 4.320 0.006 0.000 0.221 52 A C 1.874 179.394 177.584 -0.106 0.000 1.178 52 A CA 2.092 54.049 52.037 -0.132 0.000 0.642 52 A CB -1.091 17.862 19.000 -0.078 0.000 0.816 52 A HN 0.710 nan 8.150 nan 0.000 0.453 53 K N 0.093 120.442 120.400 -0.084 0.000 2.288 53 K HA -0.015 4.309 4.320 0.006 0.000 0.201 53 K C 1.330 177.893 176.600 -0.062 0.000 1.048 53 K CA 1.629 57.880 56.287 -0.059 0.000 0.956 53 K CB -0.356 32.117 32.500 -0.045 0.000 0.746 53 K HN 0.626 nan 8.250 nan 0.000 0.461 54 V N -0.012 119.847 119.914 -0.092 0.000 3.621 54 V HA 0.185 4.308 4.120 0.006 0.000 0.285 54 V C 0.390 176.419 176.094 -0.108 0.000 1.346 54 V CA -0.473 61.779 62.300 -0.081 0.000 1.104 54 V CB -0.702 31.073 31.823 -0.081 0.000 0.913 54 V HN 0.357 nan 8.190 nan 0.000 0.432 55 R N 1.610 121.998 120.500 -0.187 0.000 2.562 55 R HA 0.695 5.038 4.340 0.006 0.000 0.298 55 R C -2.863 173.374 176.300 -0.106 0.000 0.961 55 R CA -1.868 54.057 56.100 -0.292 0.000 0.881 55 R CB 1.214 31.038 30.300 -0.794 0.000 1.159 55 R HN 0.182 nan 8.270 nan 0.000 0.450 56 P HA 0.007 nan 4.420 nan 0.000 0.269 56 P C -0.315 177.049 177.300 0.107 0.000 1.215 56 P CA -0.317 62.920 63.100 0.229 0.000 0.780 56 P CB 0.755 32.651 31.700 0.326 0.000 0.898 57 L N 3.605 124.910 121.223 0.136 0.000 2.534 57 L HA 0.124 4.467 4.340 0.006 0.000 0.271 57 L C -1.594 175.340 176.870 0.107 0.000 1.178 57 L CA -1.567 53.344 54.840 0.118 0.000 0.907 57 L CB -0.390 41.778 42.059 0.182 0.000 1.164 57 L HN 0.279 nan 8.230 nan 0.000 0.482 58 P HA 0.090 nan 4.420 nan 0.000 0.272 58 P C 0.758 178.085 177.300 0.045 0.000 1.223 58 P CA 0.186 63.320 63.100 0.056 0.000 0.784 58 P CB 1.073 32.796 31.700 0.039 0.000 0.923 59 G N 1.118 109.937 108.800 0.032 0.000 2.162 59 G HA2 -0.257 3.707 3.960 0.006 0.000 0.260 59 G HA3 -0.257 3.707 3.960 0.006 0.000 0.260 59 G C 0.124 175.028 174.900 0.006 0.000 0.976 59 G CA -0.004 45.101 45.100 0.009 0.000 0.655 59 G HN 0.650 nan 8.290 nan 0.000 0.533 60 R N -0.826 119.699 120.500 0.041 0.000 2.744 60 R HA 0.596 4.940 4.340 0.006 0.000 0.279 60 R C 0.099 176.450 176.300 0.086 0.000 0.977 60 R CA -0.972 55.164 56.100 0.061 0.000 0.906 60 R CB 1.369 31.717 30.300 0.081 0.000 1.197 60 R HN 0.179 nan 8.270 nan 0.000 0.463 61 R N 2.210 122.763 120.500 0.089 0.000 2.248 61 R HA 0.142 4.485 4.340 0.006 0.000 0.328 61 R C -0.779 175.587 176.300 0.109 0.000 1.067 61 R CA -0.025 56.127 56.100 0.087 0.000 0.924 61 R CB 0.326 30.669 30.300 0.071 0.000 1.013 61 R HN 0.600 nan 8.270 nan 0.000 0.454 62 N N 3.540 122.314 118.700 0.122 0.000 2.422 62 N HA 0.140 4.883 4.740 0.006 0.000 0.264 62 N C -1.119 174.431 175.510 0.068 0.000 1.063 62 N CA -0.313 52.831 53.050 0.156 0.000 0.959 62 N CB 1.943 40.596 38.487 0.277 0.000 1.087 62 N HN 0.197 nan 8.380 nan 0.000 0.483 63 V N 3.119 123.070 119.914 0.062 0.000 2.448 63 V HA 0.346 4.470 4.120 0.006 0.000 0.295 63 V C -0.020 176.062 176.094 -0.021 0.000 1.025 63 V CA -0.720 61.578 62.300 -0.003 0.000 0.859 63 V CB 1.951 33.779 31.823 0.008 0.000 0.988 63 V HN 0.288 nan 8.190 nan 0.000 0.431 64 V N 6.210 126.067 119.914 -0.095 0.000 2.448 64 V HA 0.458 4.581 4.120 0.006 0.000 0.295 64 V C -0.190 175.841 176.094 -0.105 0.000 1.025 64 V CA -0.534 61.700 62.300 -0.110 0.000 0.859 64 V CB 1.861 33.530 31.823 -0.256 0.000 0.988 64 V HN 0.650 nan 8.190 nan 0.000 0.431 65 L N 3.998 125.163 121.223 -0.097 0.000 2.276 65 L HA 0.668 5.012 4.340 0.006 0.000 0.286 65 L C 0.206 176.987 176.870 -0.149 0.000 1.061 65 L CA 0.353 55.131 54.840 -0.103 0.000 0.807 65 L CB 1.637 43.641 42.059 -0.092 0.000 1.177 65 L HN 0.773 nan 8.230 nan 0.000 0.429 66 S N 2.862 118.478 115.700 -0.140 0.000 2.537 66 S HA 0.423 4.896 4.470 0.006 0.000 0.270 66 S C 0.248 174.785 174.600 -0.105 0.000 1.142 66 S CA -0.766 57.324 58.200 -0.184 0.000 0.870 66 S CB 1.657 64.673 63.200 -0.307 0.000 1.112 66 S HN 0.692 nan 8.310 nan 0.000 0.466 67 R N 1.278 121.718 120.500 -0.099 0.000 2.297 67 R HA 0.145 4.489 4.340 0.006 0.000 0.197 67 R C -0.025 176.255 176.300 -0.033 0.000 0.943 67 R CA 0.210 56.276 56.100 -0.057 0.000 1.038 67 R CB 0.084 30.353 30.300 -0.052 0.000 0.957 67 R HN 0.607 nan 8.270 nan 0.000 0.484 68 Q N 0.464 120.245 119.800 -0.032 0.000 2.324 68 Q HA 0.175 4.518 4.340 0.006 0.000 0.257 68 Q C 0.716 176.748 176.000 0.054 0.000 1.080 68 Q CA -0.305 55.516 55.803 0.029 0.000 0.907 68 Q CB 1.399 30.190 28.738 0.088 0.000 1.274 68 Q HN 0.176 nan 8.270 nan 0.000 0.434 69 A N 3.756 126.595 122.820 0.031 0.000 2.070 69 A HA -0.184 4.140 4.320 0.006 0.000 0.220 69 A C 1.326 178.929 177.584 0.032 0.000 1.159 69 A CA 1.651 53.702 52.037 0.023 0.000 0.656 69 A CB -0.053 18.952 19.000 0.009 0.000 0.800 69 A HN 0.874 nan 8.150 nan 0.000 0.453 70 D N -2.231 118.198 120.400 0.049 0.000 2.369 70 D HA 0.037 4.680 4.640 0.006 0.000 0.211 70 D C 0.450 176.778 176.300 0.047 0.000 1.077 70 D CA -0.531 53.490 54.000 0.034 0.000 0.842 70 D CB -0.304 40.512 40.800 0.027 0.000 0.947 70 D HN 0.303 nan 8.370 nan 0.000 0.509 71 F N 2.347 122.268 119.950 -0.049 0.000 2.595 71 F HA 0.141 4.670 4.527 0.004 0.000 0.359 71 F C 0.028 175.779 175.800 -0.081 0.000 1.147 71 F CA -0.104 57.861 58.000 -0.058 0.000 1.341 71 F CB 0.586 39.544 39.000 -0.070 0.000 1.104 71 F HN -0.234 nan 8.300 nan 0.000 0.603 72 M N 6.530 125.368 119.600 -1.269 0.000 2.072 72 M HA 0.593 5.077 4.480 0.006 0.000 0.331 72 M C -0.726 175.040 176.300 -0.889 0.000 1.004 72 M CA -0.330 54.482 55.300 -0.814 0.000 0.952 72 M CB 1.473 33.751 32.600 -0.537 0.000 1.511 72 M HN 0.549 nan 8.290 nan 0.000 0.422 73 A N 1.885 124.403 122.820 -0.504 0.000 2.651 73 A HA 0.610 4.934 4.320 0.006 0.000 0.290 73 A C -0.220 177.280 177.584 -0.139 0.000 1.185 73 A CA -0.693 51.119 52.037 -0.374 0.000 0.746 73 A CB 0.896 19.301 19.000 -0.991 0.000 1.213 73 A HN 0.709 nan 8.150 nan 0.000 0.429 74 S N 1.622 117.384 115.700 0.104 0.000 2.546 74 S HA 0.405 4.879 4.470 0.006 0.000 0.290 74 S C 1.542 176.263 174.600 0.203 0.000 1.262 74 S CA 1.620 59.888 58.200 0.113 0.000 1.083 74 S CB -0.062 63.205 63.200 0.111 0.000 0.859 74 S HN 2.439 nan 8.310 nan 0.000 0.495 75 G N 2.794 111.653 108.800 0.099 0.000 2.179 75 G HA2 -0.057 3.907 3.960 0.006 0.000 0.260 75 G HA3 -0.057 3.907 3.960 0.006 0.000 0.260 75 G C 0.115 175.072 174.900 0.096 0.000 0.977 75 G CA 0.096 45.269 45.100 0.122 0.000 0.641 75 G HN 1.459 nan 8.290 nan 0.000 0.533 76 A N -0.453 122.334 122.820 -0.055 0.000 2.380 76 A HA 0.797 5.121 4.320 0.006 0.000 0.315 76 A C -0.082 177.394 177.584 -0.180 0.000 1.101 76 A CA 0.028 51.950 52.037 -0.191 0.000 0.771 76 A CB 1.272 19.844 19.000 -0.714 0.000 1.287 76 A HN 0.514 nan 8.150 nan 0.000 0.436 77 E N 1.650 121.774 120.200 -0.126 0.000 2.089 77 E HA 0.439 4.792 4.350 0.006 0.000 0.284 77 E C -1.165 175.366 176.600 -0.116 0.000 1.023 77 E CA -0.347 55.995 56.400 -0.095 0.000 0.819 77 E CB 0.691 30.362 29.700 -0.048 0.000 1.076 77 E HN 0.387 nan 8.360 nan 0.000 0.396 78 V N 5.963 125.812 119.914 -0.109 0.000 2.432 78 V HA 0.179 4.303 4.120 0.006 0.000 0.271 78 V C 0.370 176.437 176.094 -0.046 0.000 1.046 78 V CA -0.385 61.873 62.300 -0.070 0.000 0.945 78 V CB 0.719 32.540 31.823 -0.003 0.000 0.992 78 V HN 0.522 nan 8.190 nan 0.000 0.471 79 V N 2.279 122.162 119.914 -0.051 0.000 2.960 79 V HA 0.931 5.055 4.120 0.006 0.000 0.315 79 V C 0.763 176.828 176.094 -0.048 0.000 1.087 79 V CA -0.034 62.239 62.300 -0.045 0.000 0.982 79 V CB 1.911 33.705 31.823 -0.048 0.000 1.039 79 V HN 0.709 nan 8.190 nan 0.000 0.437 80 G N 0.989 109.764 108.800 -0.041 0.000 3.126 80 G HA2 0.482 4.445 3.960 0.006 0.000 0.224 80 G HA3 0.482 4.445 3.960 0.006 0.000 0.224 80 G C 0.388 175.259 174.900 -0.047 0.000 1.142 80 G CA 0.617 45.691 45.100 -0.042 0.000 0.759 80 G HN 1.474 nan 8.290 nan 0.000 0.550 81 S N -1.241 114.427 115.700 -0.054 0.000 2.550 81 S HA 0.423 4.896 4.470 0.006 0.000 0.270 81 S C 0.567 175.116 174.600 -0.085 0.000 1.145 81 S CA -0.700 57.464 58.200 -0.061 0.000 0.852 81 S CB 1.391 64.562 63.200 -0.049 0.000 1.119 81 S HN -0.102 nan 8.310 nan 0.000 0.465 82 L N 1.342 122.497 121.223 -0.113 0.000 2.056 82 L HA -0.098 4.246 4.340 0.006 0.000 0.207 82 L C 2.564 179.316 176.870 -0.197 0.000 1.078 82 L CA 2.696 57.431 54.840 -0.175 0.000 0.749 82 L CB -0.838 41.068 42.059 -0.254 0.000 0.901 82 L HN 1.053 nan 8.230 nan 0.000 0.433 83 E N -0.081 120.019 120.200 -0.167 0.000 2.097 83 E HA -0.303 4.050 4.350 0.006 0.000 0.196 83 E C 1.757 178.307 176.600 -0.083 0.000 1.000 83 E CA 1.894 58.221 56.400 -0.121 0.000 0.804 83 E CB -0.453 29.211 29.700 -0.060 0.000 0.740 83 E HN 0.548 nan 8.360 nan 0.000 0.454 84 E N 0.766 120.925 120.200 -0.068 0.000 2.106 84 E HA -0.106 4.247 4.350 0.006 0.000 0.192 84 E C 2.186 178.755 176.600 -0.052 0.000 0.984 84 E CA 0.877 57.247 56.400 -0.049 0.000 0.806 84 E CB -0.199 29.476 29.700 -0.042 0.000 0.750 84 E HN 0.436 nan 8.360 nan 0.000 0.458 85 A N 1.037 123.816 122.820 -0.067 0.000 1.978 85 A HA -0.131 4.192 4.320 0.006 0.000 0.220 85 A C 1.942 179.492 177.584 -0.057 0.000 1.170 85 A CA 0.997 52.998 52.037 -0.060 0.000 0.636 85 A CB -0.366 18.590 19.000 -0.073 0.000 0.810 85 A HN 0.170 nan 8.150 nan 0.000 0.448 86 L N 0.640 121.814 121.223 -0.081 0.000 2.653 86 L HA 0.004 4.348 4.340 0.006 0.000 0.232 86 L C 2.188 179.034 176.870 -0.040 0.000 1.169 86 L CA 0.756 55.550 54.840 -0.076 0.000 0.951 86 L CB -0.400 41.579 42.059 -0.133 0.000 1.181 86 L HN 0.612 nan 8.230 nan 0.000 0.460 87 T N -4.376 110.162 114.554 -0.026 0.000 2.962 87 T HA -0.027 4.327 4.350 0.006 0.000 0.270 87 T C 1.071 175.771 174.700 -0.000 0.000 1.088 87 T CA 0.188 62.281 62.100 -0.011 0.000 1.127 87 T CB -0.156 68.707 68.868 -0.008 0.000 0.883 87 T HN 0.163 nan 8.240 nan 0.000 0.493 88 S N 2.989 118.692 115.700 0.005 0.000 2.592 88 S HA 0.287 4.761 4.470 0.006 0.000 0.271 88 S C -1.371 173.233 174.600 0.008 0.000 1.326 88 S CA -1.163 57.048 58.200 0.019 0.000 1.024 88 S CB 1.225 64.450 63.200 0.042 0.000 0.921 88 S HN 0.193 nan 8.310 nan 0.000 0.527 89 P HA -0.091 nan 4.420 nan 0.000 0.215 89 P C 0.135 177.420 177.300 -0.026 0.000 1.157 89 P CA 1.059 64.162 63.100 0.004 0.000 0.868 89 P CB 0.213 31.927 31.700 0.023 0.000 0.788 90 E N -0.683 119.501 120.200 -0.027 0.000 2.165 90 E HA 0.363 4.716 4.350 0.006 0.000 0.266 90 E C -1.136 175.395 176.600 -0.114 0.000 0.889 90 E CA -0.498 55.827 56.400 -0.125 0.000 0.756 90 E CB 0.907 30.500 29.700 -0.178 0.000 1.131 90 E HN -0.179 nan 8.360 nan 0.000 0.411 91 T N 4.067 118.478 114.554 -0.238 0.000 2.886 91 T HA 0.356 4.710 4.350 0.006 0.000 0.292 91 T C -1.470 173.005 174.700 -0.376 0.000 1.012 91 T CA -0.533 61.483 62.100 -0.140 0.000 0.982 91 T CB 0.520 69.343 68.868 -0.076 0.000 1.018 91 T HN 0.386 nan 8.240 nan 0.000 0.451 92 W N 2.251 123.571 121.300 0.034 0.000 2.376 92 W HA 0.591 5.261 4.660 0.017 0.000 0.312 92 W C -0.541 176.048 176.519 0.115 0.000 1.060 92 W CA -0.748 56.635 57.345 0.063 0.000 1.221 92 W CB 1.115 30.581 29.460 0.008 0.000 1.281 92 W HN 0.323 nan 8.180 nan 0.000 0.456 93 V N 6.199 126.309 119.914 0.326 0.000 2.461 93 V HA 0.123 4.247 4.120 0.006 0.000 0.275 93 V C 0.741 177.118 176.094 0.471 0.000 1.047 93 V CA -0.328 62.152 62.300 0.301 0.000 0.955 93 V CB 0.804 32.774 31.823 0.245 0.000 0.988 93 V HN 0.599 nan 8.190 nan 0.000 0.471 94 I N 2.041 122.818 120.570 0.344 0.000 3.927 94 I HA 0.794 4.967 4.170 0.006 0.000 0.332 94 I C 0.646 176.872 176.117 0.182 0.000 1.485 94 I CA 0.133 61.712 61.300 0.465 0.000 1.131 94 I CB 0.210 38.534 38.000 0.540 0.000 1.092 94 I HN 0.744 nan 8.210 nan 0.000 0.410 95 G N 0.204 108.759 108.800 -0.409 0.000 2.353 95 G HA2 0.254 4.218 3.960 0.006 0.000 0.615 95 G HA3 0.254 4.218 3.960 0.006 0.000 0.615 95 G C -0.369 174.213 174.900 -0.531 0.000 1.280 95 G CA -0.535 43.941 45.100 -1.039 0.000 1.000 95 G HN 0.517 nan 8.290 nan 0.000 0.516 96 G N -1.282 107.271 108.800 -0.412 0.000 3.019 96 G HA2 0.647 4.610 3.960 0.006 0.000 0.152 96 G HA3 0.647 4.610 3.960 0.006 0.000 0.152 96 G C 1.561 176.268 174.900 -0.321 0.000 1.320 96 G CA 0.933 45.822 45.100 -0.351 0.000 1.013 96 G HN 1.889 nan 8.290 nan 0.000 0.593 97 G N -0.414 108.346 108.800 -0.066 0.000 2.440 97 G HA2 -0.191 3.772 3.960 0.006 0.000 0.218 97 G HA3 -0.191 3.772 3.960 0.006 0.000 0.218 97 G C 1.713 176.598 174.900 -0.026 0.000 1.154 97 G CA 1.405 46.512 45.100 0.013 0.000 0.767 97 G HN 0.565 nan 8.290 nan 0.000 0.552 98 Q N -0.382 119.379 119.800 -0.064 0.000 2.050 98 Q HA -0.039 4.305 4.340 0.006 0.000 0.202 98 Q C 2.831 178.794 176.000 -0.062 0.000 0.980 98 Q CA 1.408 57.178 55.803 -0.056 0.000 0.840 98 Q CB -0.230 28.471 28.738 -0.061 0.000 0.898 98 Q HN 0.400 nan 8.270 nan 0.000 0.424 99 V N -0.081 119.755 119.914 -0.129 0.000 2.488 99 V HA -0.212 3.911 4.120 0.006 0.000 0.246 99 V C 1.708 177.762 176.094 -0.066 0.000 1.046 99 V CA 1.354 63.578 62.300 -0.127 0.000 1.053 99 V CB -0.602 31.117 31.823 -0.174 0.000 0.679 99 V HN 0.310 nan 8.190 nan 0.000 0.458 100 Y N 1.070 121.354 120.300 -0.026 0.000 2.128 100 Y HA -0.232 4.321 4.550 0.004 0.000 0.284 100 Y C 2.585 178.455 175.900 -0.051 0.000 1.154 100 Y CA 1.211 59.279 58.100 -0.054 0.000 1.149 100 Y CB -1.328 37.014 38.460 -0.197 0.000 0.976 100 Y HN 0.208 nan 8.280 nan 0.000 0.505 101 A N -0.466 122.412 122.820 0.096 0.000 1.902 101 A HA -0.151 4.173 4.320 0.006 0.000 0.217 101 A C 2.251 179.883 177.584 0.081 0.000 1.181 101 A CA 1.508 53.576 52.037 0.052 0.000 0.623 101 A CB -1.067 17.942 19.000 0.015 0.000 0.818 101 A HN 0.383 nan 8.150 nan 0.000 0.443 102 L N -0.464 120.800 121.223 0.068 0.000 2.046 102 L HA -0.065 4.279 4.340 0.006 0.000 0.208 102 L C 2.599 179.565 176.870 0.160 0.000 1.077 102 L CA 2.207 57.096 54.840 0.082 0.000 0.747 102 L CB -0.543 41.524 42.059 0.014 0.000 0.896 102 L HN 0.341 nan 8.230 nan 0.000 0.432 103 A N -1.723 121.188 122.820 0.151 0.000 2.132 103 A HA 0.011 4.334 4.320 0.006 0.000 0.213 103 A C 2.040 179.824 177.584 0.333 0.000 1.154 103 A CA 0.732 52.901 52.037 0.220 0.000 0.753 103 A CB -0.635 18.444 19.000 0.132 0.000 0.826 103 A HN 0.406 nan 8.150 nan 0.000 0.469 104 L N 1.072 122.451 121.223 0.259 0.000 2.021 104 L HA -0.105 4.239 4.340 0.006 0.000 0.215 104 L C -0.889 176.135 176.870 0.256 0.000 1.074 104 L CA 2.706 57.699 54.840 0.255 0.000 0.760 104 L CB -1.282 40.877 42.059 0.167 0.000 0.889 104 L HN 0.179 nan 8.230 nan 0.000 0.433 105 P HA -0.169 nan 4.420 nan 0.000 0.221 105 P C 0.871 178.071 177.300 -0.167 0.000 1.145 105 P CA 1.589 64.662 63.100 -0.046 0.000 0.795 105 P CB -0.204 31.384 31.700 -0.185 0.000 0.775 106 Y N -0.820 119.517 120.300 0.061 0.000 2.523 106 Y HA 0.302 4.849 4.550 -0.004 0.000 0.279 106 Y C 1.474 177.398 175.900 0.040 0.000 1.139 106 Y CA -0.239 57.880 58.100 0.032 0.000 1.296 106 Y CB -0.583 37.890 38.460 0.021 0.000 1.045 106 Y HN -0.162 nan 8.280 nan 0.000 0.538 107 A N 0.247 123.209 122.820 0.236 0.000 2.331 107 A HA 0.448 4.772 4.320 0.006 0.000 0.283 107 A C 0.958 178.685 177.584 0.237 0.000 1.142 107 A CA 0.203 52.391 52.037 0.253 0.000 0.812 107 A CB 0.124 19.347 19.000 0.372 0.000 1.074 107 A HN 0.339 nan 8.150 nan 0.000 0.497 108 T N -0.724 113.934 114.554 0.173 0.000 3.040 108 T HA 0.353 4.707 4.350 0.006 0.000 0.266 108 T C 0.500 175.412 174.700 0.354 0.000 1.005 108 T CA -0.081 62.083 62.100 0.107 0.000 0.906 108 T CB -0.010 68.862 68.868 0.007 0.000 1.082 108 T HN 0.627 nan 8.240 nan 0.000 0.531 109 R N -0.352 120.401 120.500 0.422 0.000 2.673 109 R HA 0.726 5.069 4.340 0.006 0.000 0.281 109 R C -1.619 174.875 176.300 0.324 0.000 0.991 109 R CA -0.679 55.686 56.100 0.442 0.000 0.896 109 R CB 2.145 32.602 30.300 0.261 0.000 1.201 109 R HN 0.193 nan 8.270 nan 0.000 0.457 110 C N 1.195 120.637 119.300 0.236 0.000 2.698 110 C HA 0.439 4.903 4.460 0.006 0.000 0.309 110 C C -0.805 174.250 174.990 0.108 0.000 1.186 110 C CA -0.855 58.196 59.018 0.054 0.000 1.474 110 C CB 1.967 29.489 27.740 -0.364 0.000 2.020 110 C HN 0.645 nan 8.230 nan 0.000 0.474 111 E N 2.059 122.301 120.200 0.070 0.000 2.145 111 E HA 0.491 4.845 4.350 0.006 0.000 0.262 111 E C -1.192 175.286 176.600 -0.204 0.000 0.883 111 E CA -0.174 56.253 56.400 0.044 0.000 0.748 111 E CB 1.955 31.720 29.700 0.110 0.000 1.140 111 E HN 0.457 nan 8.360 nan 0.000 0.417 112 V N 2.645 122.388 119.914 -0.284 0.000 2.448 112 V HA 0.365 4.489 4.120 0.006 0.000 0.295 112 V C 0.154 176.148 176.094 -0.166 0.000 1.025 112 V CA -0.660 61.294 62.300 -0.577 0.000 0.859 112 V CB 2.018 33.393 31.823 -0.748 0.000 0.988 112 V HN 0.514 nan 8.190 nan 0.000 0.431 113 T N 4.320 118.812 114.554 -0.104 0.000 2.749 113 T HA 0.327 4.680 4.350 0.006 0.000 0.287 113 T C -0.210 174.530 174.700 0.067 0.000 0.970 113 T CA -0.243 61.890 62.100 0.055 0.000 0.980 113 T CB 1.002 69.955 68.868 0.142 0.000 0.924 113 T HN 0.813 nan 8.240 nan 0.000 0.456 114 E N 3.115 123.380 120.200 0.108 0.000 2.197 114 E HA 0.420 4.773 4.350 0.006 0.000 0.281 114 E C -1.071 175.601 176.600 0.121 0.000 0.995 114 E CA -0.666 55.800 56.400 0.111 0.000 0.808 114 E CB 0.779 30.600 29.700 0.202 0.000 1.093 114 E HN 0.299 nan 8.360 nan 0.000 0.394 115 V N 4.623 124.504 119.914 -0.055 0.000 2.347 115 V HA 0.052 4.176 4.120 0.006 0.000 0.280 115 V C -0.021 176.011 176.094 -0.104 0.000 1.021 115 V CA -0.723 61.459 62.300 -0.196 0.000 0.847 115 V CB 1.278 32.616 31.823 -0.809 0.000 0.990 115 V HN 0.719 nan 8.190 nan 0.000 0.444 116 D N 5.032 125.433 120.400 0.001 0.000 2.671 116 D HA 0.155 4.798 4.640 0.006 0.000 0.228 116 D C -0.291 175.928 176.300 -0.135 0.000 1.102 116 D CA 0.318 54.251 54.000 -0.112 0.000 1.044 116 D CB -0.097 40.450 40.800 -0.421 0.000 1.113 116 D HN 0.542 nan 8.370 nan 0.000 0.480 117 I N 0.264 120.762 120.570 -0.121 0.000 2.509 117 I HA 0.535 4.708 4.170 0.006 0.000 0.293 117 I C 0.244 176.342 176.117 -0.033 0.000 1.020 117 I CA -1.023 60.232 61.300 -0.074 0.000 1.088 117 I CB 1.796 39.750 38.000 -0.077 0.000 1.267 117 I HN 0.192 nan 8.210 nan 0.000 0.430 118 G N 7.262 116.059 108.800 -0.005 0.000 2.365 118 G HA2 0.470 4.433 3.960 0.006 0.000 0.293 118 G HA3 0.470 4.433 3.960 0.006 0.000 0.293 118 G C -0.964 173.957 174.900 0.036 0.000 1.128 118 G CA -0.128 44.978 45.100 0.011 0.000 0.971 118 G HN 0.458 nan 8.290 nan 0.000 0.422 119 L N 4.767 126.018 121.223 0.046 0.000 2.420 119 L HA 0.363 4.707 4.340 0.006 0.000 0.260 119 L C -2.376 174.535 176.870 0.068 0.000 1.508 119 L CA -1.355 53.530 54.840 0.076 0.000 0.835 119 L CB 1.834 43.968 42.059 0.125 0.000 1.018 119 L HN 0.246 nan 8.230 nan 0.000 0.520 120 P HA 0.026 nan 4.420 nan 0.000 0.264 120 P C -0.381 176.947 177.300 0.047 0.000 1.183 120 P CA 0.029 63.154 63.100 0.042 0.000 0.763 120 P CB 0.336 32.056 31.700 0.032 0.000 0.807 121 R N 3.020 123.546 120.500 0.043 0.000 2.566 121 R HA -0.021 4.322 4.340 0.006 0.000 0.273 121 R C -0.181 176.138 176.300 0.032 0.000 0.981 121 R CA 0.825 56.949 56.100 0.040 0.000 1.091 121 R CB 0.149 30.466 30.300 0.030 0.000 0.924 121 R HN 0.493 nan 8.270 nan 0.000 0.411 122 E N 1.870 122.089 120.200 0.031 0.000 2.299 122 E HA 0.416 4.769 4.350 0.006 0.000 0.265 122 E C -0.963 175.647 176.600 0.017 0.000 0.911 122 E CA -1.141 55.273 56.400 0.023 0.000 0.789 122 E CB 1.844 31.559 29.700 0.025 0.000 1.246 122 E HN 0.757 nan 8.360 nan 0.000 0.427 123 A N 0.601 123.428 122.820 0.012 0.000 2.520 123 A HA 0.439 4.762 4.320 0.006 0.000 0.245 123 A C 1.118 178.705 177.584 0.006 0.000 1.072 123 A CA 0.913 52.955 52.037 0.007 0.000 0.761 123 A CB -0.607 18.396 19.000 0.005 0.000 1.004 123 A HN 0.855 nan 8.150 nan 0.000 0.499 124 G N 2.076 110.878 108.800 0.003 0.000 2.176 124 G HA2 -0.200 3.764 3.960 0.006 0.000 0.253 124 G HA3 -0.200 3.764 3.960 0.006 0.000 0.253 124 G C 0.017 174.917 174.900 -0.000 0.000 0.979 124 G CA 0.302 45.401 45.100 -0.001 0.000 0.641 124 G HN 0.835 nan 8.290 nan 0.000 0.530 125 D N 0.970 121.374 120.400 0.007 0.000 2.390 125 D HA 0.513 5.157 4.640 0.006 0.000 0.236 125 D C 0.903 177.206 176.300 0.006 0.000 1.189 125 D CA 0.964 54.972 54.000 0.012 0.000 0.887 125 D CB 0.852 41.669 40.800 0.028 0.000 1.198 125 D HN 0.774 nan 8.370 nan 0.000 0.444 126 A N 1.784 124.609 122.820 0.007 0.000 2.331 126 A HA 0.543 4.867 4.320 0.006 0.000 0.283 126 A C -0.332 177.264 177.584 0.019 0.000 1.142 126 A CA -0.366 51.675 52.037 0.007 0.000 0.812 126 A CB 0.179 19.182 19.000 0.005 0.000 1.074 126 A HN 0.487 nan 8.150 nan 0.000 0.497 127 L N 1.510 122.729 121.223 -0.006 0.000 2.341 127 L HA 0.693 5.037 4.340 0.006 0.000 0.267 127 L C 0.635 177.426 176.870 -0.132 0.000 1.009 127 L CA -0.725 54.092 54.840 -0.037 0.000 0.819 127 L CB 2.025 44.060 42.059 -0.040 0.000 1.323 127 L HN 0.796 nan 8.230 nan 0.000 0.425 128 A N 2.605 125.279 122.820 -0.243 0.000 2.351 128 A HA 0.642 4.966 4.320 0.006 0.000 0.257 128 A C -2.312 174.956 177.584 -0.527 0.000 1.087 128 A CA -1.101 50.543 52.037 -0.656 0.000 0.798 128 A CB -0.366 18.195 19.000 -0.731 0.000 1.033 128 A HN 0.461 nan 8.150 nan 0.000 0.488 129 P HA 0.245 nan 4.420 nan 0.000 0.271 129 P C -0.670 176.430 177.300 -0.333 0.000 1.218 129 P CA -0.115 62.725 63.100 -0.433 0.000 0.780 129 P CB 0.739 32.174 31.700 -0.442 0.000 0.901 130 V N 3.885 123.691 119.914 -0.179 0.000 2.465 130 V HA 0.160 4.284 4.120 0.006 0.000 0.279 130 V C 0.677 176.690 176.094 -0.134 0.000 1.045 130 V CA -0.474 61.750 62.300 -0.127 0.000 0.938 130 V CB 0.681 32.462 31.823 -0.070 0.000 0.986 130 V HN 0.347 nan 8.190 nan 0.000 0.467 131 L N 5.629 126.723 121.223 -0.216 0.000 2.264 131 L HA 0.429 4.772 4.340 0.006 0.000 0.289 131 L C 0.251 177.105 176.870 -0.027 0.000 1.044 131 L CA -0.668 53.994 54.840 -0.297 0.000 0.807 131 L CB 1.150 42.691 42.059 -0.863 0.000 1.192 131 L HN 0.756 nan 8.230 nan 0.000 0.425 132 D N 1.556 122.073 120.400 0.195 0.000 2.507 132 D HA 0.003 4.647 4.640 0.006 0.000 0.280 132 D C 0.820 177.232 176.300 0.187 0.000 1.219 132 D CA -0.564 53.526 54.000 0.150 0.000 1.085 132 D CB 0.396 41.265 40.800 0.115 0.000 1.134 132 D HN 0.623 nan 8.370 nan 0.000 0.583 133 E N -1.458 118.804 120.200 0.102 0.000 2.516 133 E HA -0.124 4.229 4.350 0.006 0.000 0.199 133 E C 1.190 177.813 176.600 0.037 0.000 1.069 133 E CA 0.894 57.341 56.400 0.078 0.000 0.876 133 E CB -0.664 29.061 29.700 0.042 0.000 0.843 133 E HN 0.536 nan 8.360 nan 0.000 0.530 134 T N -2.044 112.504 114.554 -0.010 0.000 3.007 134 T HA -0.111 4.243 4.350 0.006 0.000 0.270 134 T C 0.219 174.759 174.700 -0.268 0.000 1.107 134 T CA 0.099 62.093 62.100 -0.177 0.000 1.118 134 T CB -0.439 68.248 68.868 -0.303 0.000 0.889 134 T HN 0.246 nan 8.240 nan 0.000 0.506 135 W N 3.039 124.322 121.300 -0.029 0.000 2.376 135 W HA 0.536 5.197 4.660 0.002 0.000 0.322 135 W C 0.477 176.993 176.519 -0.005 0.000 1.160 135 W CA -1.373 55.958 57.345 -0.022 0.000 1.218 135 W CB 0.875 30.299 29.460 -0.061 0.000 1.205 135 W HN 0.115 nan 8.180 nan 0.000 0.559 136 R N 2.070 122.644 120.500 0.125 0.000 2.637 136 R HA 0.942 5.285 4.340 0.006 0.000 0.291 136 R C -0.258 176.017 176.300 -0.041 0.000 0.963 136 R CA -1.089 55.005 56.100 -0.010 0.000 0.901 136 R CB 1.660 31.858 30.300 -0.169 0.000 1.160 136 R HN 0.616 nan 8.270 nan 0.000 0.457 137 G N 1.268 110.069 108.800 0.002 0.000 2.619 137 G HA2 0.492 4.456 3.960 0.006 0.000 0.296 137 G HA3 0.492 4.456 3.960 0.006 0.000 0.296 137 G C -1.455 173.337 174.900 -0.179 0.000 1.334 137 G CA -0.693 44.252 45.100 -0.259 0.000 0.934 137 G HN 0.494 nan 8.290 nan 0.000 0.476 138 E N 0.024 120.089 120.200 -0.226 0.000 2.199 138 E HA 0.573 4.927 4.350 0.006 0.000 0.269 138 E C -0.569 175.828 176.600 -0.339 0.000 0.899 138 E CA -0.481 55.805 56.400 -0.191 0.000 0.772 138 E CB 2.107 31.739 29.700 -0.114 0.000 1.155 138 E HN 0.330 nan 8.360 nan 0.000 0.408 139 T N 1.483 115.799 114.554 -0.397 0.000 2.794 139 T HA 0.615 4.968 4.350 0.006 0.000 0.280 139 T C 0.301 174.666 174.700 -0.559 0.000 0.987 139 T CA -0.850 60.830 62.100 -0.700 0.000 0.993 139 T CB 1.386 69.833 68.868 -0.701 0.000 0.939 139 T HN 0.528 nan 8.240 nan 0.000 0.449 140 G N 1.500 109.918 108.800 -0.636 0.000 2.522 140 G HA2 0.503 4.466 3.960 0.006 0.000 0.304 140 G HA3 0.503 4.466 3.960 0.006 0.000 0.304 140 G C -0.415 174.168 174.900 -0.529 0.000 1.210 140 G CA -0.623 44.194 45.100 -0.471 0.000 0.960 140 G HN 0.522 nan 8.290 nan 0.000 0.497 141 E N -0.506 119.463 120.200 -0.384 0.000 2.343 141 E HA 0.104 4.458 4.350 0.006 0.000 0.269 141 E C -0.439 175.945 176.600 -0.361 0.000 1.047 141 E CA -0.235 55.968 56.400 -0.328 0.000 0.874 141 E CB 1.021 30.616 29.700 -0.175 0.000 1.033 141 E HN 0.432 nan 8.360 nan 0.000 0.409 142 W N 2.030 123.159 121.300 -0.286 0.000 2.193 142 W HA 0.044 4.708 4.660 0.007 0.000 0.338 142 W C 0.935 177.208 176.519 -0.410 0.000 1.310 142 W CA 0.143 57.266 57.345 -0.371 0.000 1.243 142 W CB 0.426 29.687 29.460 -0.332 0.000 1.165 142 W HN 0.152 nan 8.180 nan 0.000 0.566 143 R N 1.814 122.108 120.500 -0.342 0.000 2.807 143 R HA 0.559 4.903 4.340 0.006 0.000 0.276 143 R C -1.440 174.674 176.300 -0.309 0.000 0.979 143 R CA -1.256 54.622 56.100 -0.370 0.000 0.928 143 R CB 1.590 31.525 30.300 -0.610 0.000 1.191 143 R HN 0.225 nan 8.270 nan 0.000 0.471 144 F N 0.375 120.324 119.950 -0.002 0.000 2.408 144 F HA 0.285 4.816 4.527 0.006 0.000 0.344 144 F C 1.002 176.960 175.800 0.263 0.000 1.112 144 F CA 0.056 58.124 58.000 0.113 0.000 1.096 144 F CB 1.983 41.014 39.000 0.052 0.000 1.129 144 F HN 0.358 nan 8.300 nan 0.000 0.486 145 S N 2.820 118.829 115.700 0.516 0.000 2.617 145 S HA 0.200 4.673 4.470 0.006 0.000 0.269 145 S C 1.560 176.307 174.600 0.244 0.000 1.292 145 S CA -0.571 57.841 58.200 0.353 0.000 1.010 145 S CB 0.907 64.225 63.200 0.198 0.000 0.944 145 S HN 0.797 nan 8.310 nan 0.000 0.536 146 R N 1.131 121.725 120.500 0.157 0.000 2.159 146 R HA -0.097 4.246 4.340 0.006 0.000 0.237 146 R C 2.140 178.498 176.300 0.097 0.000 1.131 146 R CA 1.836 58.000 56.100 0.107 0.000 0.982 146 R CB -0.664 29.680 30.300 0.073 0.000 0.868 146 R HN 0.814 nan 8.270 nan 0.000 0.453 147 S N -1.480 114.284 115.700 0.106 0.000 2.507 147 S HA 0.003 4.476 4.470 0.006 0.000 0.235 147 S C 1.406 176.078 174.600 0.119 0.000 0.988 147 S CA 0.904 59.164 58.200 0.100 0.000 0.944 147 S CB 0.221 63.483 63.200 0.103 0.000 0.762 147 S HN 0.554 nan 8.310 nan 0.000 0.526 148 G N 0.375 109.280 108.800 0.174 0.000 2.176 148 G HA2 -0.203 3.761 3.960 0.006 0.000 0.232 148 G HA3 -0.203 3.761 3.960 0.006 0.000 0.232 148 G C -0.093 175.000 174.900 0.323 0.000 0.986 148 G CA 0.076 45.314 45.100 0.229 0.000 0.643 148 G HN 0.526 nan 8.290 nan 0.000 0.522 149 L N 1.511 122.870 121.223 0.226 0.000 2.326 149 L HA 0.514 4.858 4.340 0.006 0.000 0.278 149 L C 1.216 178.127 176.870 0.068 0.000 1.092 149 L CA -0.905 54.004 54.840 0.114 0.000 0.810 149 L CB 0.815 42.907 42.059 0.055 0.000 1.153 149 L HN 0.119 nan 8.230 nan 0.000 0.439 150 R N 2.681 123.037 120.500 -0.240 0.000 2.539 150 R HA 0.436 4.779 4.340 0.006 0.000 0.275 150 R C -1.179 175.196 176.300 0.125 0.000 1.077 150 R CA -0.363 55.503 56.100 -0.390 0.000 1.097 150 R CB 0.825 30.587 30.300 -0.896 0.000 1.018 150 R HN 0.517 nan 8.270 nan 0.000 0.483 151 Y N -1.444 118.956 120.300 0.166 0.000 2.597 151 Y HA 0.619 5.173 4.550 0.005 0.000 0.340 151 Y C -1.132 174.845 175.900 0.128 0.000 1.097 151 Y CA -1.635 56.595 58.100 0.217 0.000 1.037 151 Y CB 1.425 39.910 38.460 0.042 0.000 1.305 151 Y HN 0.693 nan 8.280 nan 0.000 0.463 152 R N 2.174 122.587 120.500 -0.145 0.000 2.680 152 R HA 0.756 5.100 4.340 0.006 0.000 0.269 152 R C -2.240 173.883 176.300 -0.295 0.000 1.026 152 R CA -1.049 54.760 56.100 -0.485 0.000 0.889 152 R CB 1.848 31.498 30.300 -1.083 0.000 1.241 152 R HN 0.796 nan 8.270 nan 0.000 0.463 153 L N 2.466 123.471 121.223 -0.363 0.000 2.295 153 L HA 0.508 4.851 4.340 0.006 0.000 0.285 153 L C -1.041 175.609 176.870 -0.366 0.000 1.035 153 L CA -1.049 53.627 54.840 -0.273 0.000 0.806 153 L CB 0.949 42.800 42.059 -0.346 0.000 1.214 153 L HN 0.558 nan 8.230 nan 0.000 0.426 154 Y N 0.662 120.778 120.300 -0.306 0.000 2.409 154 Y HA 0.399 4.952 4.550 0.006 0.000 0.339 154 Y C 0.274 175.986 175.900 -0.313 0.000 1.033 154 Y CA -0.682 57.184 58.100 -0.389 0.000 1.094 154 Y CB 2.109 40.282 38.460 -0.477 0.000 1.210 154 Y HN 0.411 nan 8.280 nan 0.000 0.456 155 S N 2.820 118.421 115.700 -0.164 0.000 2.498 155 S HA 0.558 5.031 4.470 0.006 0.000 0.317 155 S C -1.443 173.128 174.600 -0.048 0.000 1.090 155 S CA -0.744 57.444 58.200 -0.019 0.000 1.089 155 S CB 0.177 63.401 63.200 0.040 0.000 0.997 155 S HN 0.448 nan 8.310 nan 0.000 0.470 156 Y N 2.835 123.220 120.300 0.142 0.000 2.509 156 Y HA 0.574 5.128 4.550 0.005 0.000 0.341 156 Y C 0.698 176.851 175.900 0.421 0.000 1.038 156 Y CA -0.793 57.417 58.100 0.183 0.000 1.089 156 Y CB 1.462 39.923 38.460 0.001 0.000 1.241 156 Y HN 0.706 nan 8.280 nan 0.000 0.468 157 H N 0.205 119.653 119.070 0.630 0.000 3.016 157 H HA 0.775 5.334 4.556 0.004 0.000 0.362 157 H C -1.515 173.959 175.328 0.244 0.000 1.233 157 H CA -1.408 54.915 56.048 0.459 0.000 1.124 157 H CB 2.456 32.358 29.762 0.234 0.000 1.850 157 H HN 0.834 nan 8.280 nan 0.000 0.549 158 R N 1.089 121.597 120.500 0.013 0.000 2.643 158 R HA 0.602 4.946 4.340 0.006 0.000 0.269 158 R C -1.442 174.785 176.300 -0.122 0.000 1.037 158 R CA -0.828 55.128 56.100 -0.239 0.000 0.894 158 R CB 1.784 31.620 30.300 -0.773 0.000 1.238 158 R HN 0.541 nan 8.270 nan 0.000 0.459 159 S N 0.000 115.652 115.700 -0.079 0.000 2.498 159 S HA 0.000 4.473 4.470 0.006 0.000 0.327 159 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 159 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 159 S HN 0.000 nan 8.310 nan 0.000 0.517