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 1oxe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKGEELFTG VVPILVELDG DVNGHKFSVS GEGEGDATYG KLTLKFICTT DATA SEQUENCE GKLPVPWPTL VTTLXXXVQC FSRYPDHMKR HDFFKSAMPE GYVQERTIFF DATA SEQUENCE KDDGNYKTRA EVKFEGDTLV NRIELKGIDF KEDGNILGHK LEYNYISHNV DATA SEQUENCE YITADKQKNG IKANFKIRHN IEDGSVQLAD HYQQNTPIGD GPVLLPDNHY DATA SEQUENCE LSTQSALSKD PNEKRDHMVL LEFVTAAGI 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 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 2 S N 0.239 115.900 115.700 -0.065 0.000 2.589 2 S HA 0.377 4.846 4.470 -0.002 0.000 0.265 2 S C 0.890 175.473 174.600 -0.028 0.000 1.342 2 S CA -0.343 57.824 58.200 -0.056 0.000 1.005 2 S CB 1.479 64.632 63.200 -0.078 0.000 0.909 2 S HN 0.576 nan 8.310 nan 0.000 0.555 3 K N 1.268 121.653 120.400 -0.025 0.000 2.097 3 K HA -0.070 4.249 4.320 -0.002 0.000 0.206 3 K C 2.302 178.902 176.600 0.000 0.000 1.049 3 K CA 1.263 57.539 56.287 -0.018 0.000 0.933 3 K CB -0.926 31.559 32.500 -0.025 0.000 0.717 3 K HN 0.832 nan 8.250 nan 0.000 0.442 4 G N 1.529 110.342 108.800 0.022 0.000 2.422 4 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.218 4 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.218 4 G C 1.330 176.358 174.900 0.213 0.000 1.146 4 G CA 0.881 46.043 45.100 0.102 0.000 0.769 4 G HN 0.424 nan 8.290 nan 0.000 0.547 5 E N 0.584 120.861 120.200 0.128 0.000 2.153 5 E HA -0.147 4.202 4.350 -0.002 0.000 0.194 5 E C 2.170 178.886 176.600 0.194 0.000 0.988 5 E CA 1.106 57.605 56.400 0.165 0.000 0.811 5 E CB -0.166 29.546 29.700 0.019 0.000 0.746 5 E HN 0.612 nan 8.360 nan 0.000 0.466 6 E N -0.227 120.024 120.200 0.085 0.000 2.265 6 E HA -0.181 4.168 4.350 -0.002 0.000 0.196 6 E C 1.493 178.089 176.600 -0.006 0.000 0.996 6 E CA 0.603 57.023 56.400 0.032 0.000 0.832 6 E CB 0.042 29.734 29.700 -0.014 0.000 0.756 6 E HN 0.281 nan 8.360 nan 0.000 0.491 7 L N -0.827 120.367 121.223 -0.048 0.000 2.610 7 L HA -0.022 4.317 4.340 -0.002 0.000 0.232 7 L C 0.956 177.604 176.870 -0.370 0.000 1.149 7 L CA 1.156 55.798 54.840 -0.330 0.000 0.872 7 L CB -0.076 41.579 42.059 -0.674 0.000 0.992 7 L HN 0.066 nan 8.230 nan 0.000 0.447 8 F N -1.675 118.301 119.950 0.043 0.000 2.683 8 F HA 0.100 4.627 4.527 -0.001 0.000 0.306 8 F C 2.091 177.948 175.800 0.095 0.000 1.102 8 F CA 0.204 58.268 58.000 0.106 0.000 1.244 8 F CB -0.494 38.539 39.000 0.054 0.000 1.029 8 F HN 0.040 nan 8.300 nan 0.000 0.545 9 T N -2.500 112.156 114.554 0.170 0.000 2.929 9 T HA 0.125 4.474 4.350 -0.002 0.000 0.271 9 T C 1.266 176.043 174.700 0.129 0.000 1.085 9 T CA 1.031 63.204 62.100 0.121 0.000 1.125 9 T CB -0.288 68.619 68.868 0.065 0.000 0.874 9 T HN 0.231 nan 8.240 nan 0.000 0.494 10 G N 0.275 109.157 108.800 0.137 0.000 3.217 10 G HA2 0.562 4.521 3.960 -0.002 0.000 0.213 10 G HA3 0.562 4.521 3.960 -0.002 0.000 0.213 10 G C -1.130 173.881 174.900 0.185 0.000 1.294 10 G CA -0.721 44.465 45.100 0.143 0.000 0.987 10 G HN 0.213 nan 8.290 nan 0.000 0.584 11 V N 0.377 120.379 119.914 0.146 0.000 2.488 11 V HA 0.387 4.506 4.120 -0.002 0.000 0.277 11 V C -0.111 176.062 176.094 0.131 0.000 1.046 11 V CA -0.253 62.129 62.300 0.136 0.000 0.986 11 V CB 0.987 32.858 31.823 0.080 0.000 0.989 11 V HN 0.359 nan 8.190 nan 0.000 0.475 12 V N 7.784 127.804 119.914 0.177 0.000 2.448 12 V HA 0.395 4.514 4.120 -0.002 0.000 0.295 12 V C -2.379 173.781 176.094 0.110 0.000 1.025 12 V CA -2.051 60.371 62.300 0.204 0.000 0.859 12 V CB 2.061 34.135 31.823 0.419 0.000 0.988 12 V HN 0.731 nan 8.190 nan 0.000 0.431 13 P HA 0.397 nan 4.420 nan 0.000 0.275 13 P C -0.809 176.507 177.300 0.026 0.000 1.227 13 P CA 0.018 63.131 63.100 0.021 0.000 0.781 13 P CB 0.648 32.363 31.700 0.025 0.000 0.906 14 I N 2.759 123.304 120.570 -0.041 0.000 2.509 14 I HA 0.487 4.656 4.170 -0.002 0.000 0.293 14 I C -0.358 175.732 176.117 -0.044 0.000 1.020 14 I CA -0.882 60.398 61.300 -0.033 0.000 1.088 14 I CB 1.902 39.839 38.000 -0.105 0.000 1.267 14 I HN 0.162 nan 8.210 nan 0.000 0.430 15 L N 6.871 128.087 121.223 -0.012 0.000 2.410 15 L HA 0.741 5.080 4.340 -0.002 0.000 0.270 15 L C -1.631 175.260 176.870 0.034 0.000 0.983 15 L CA -0.568 54.267 54.840 -0.007 0.000 0.822 15 L CB 1.947 44.007 42.059 0.001 0.000 1.285 15 L HN 0.343 nan 8.230 nan 0.000 0.409 16 V N 3.703 123.657 119.914 0.066 0.000 2.656 16 V HA 0.607 4.727 4.120 -0.002 0.000 0.307 16 V C -0.890 175.294 176.094 0.150 0.000 1.051 16 V CA -0.649 61.742 62.300 0.151 0.000 0.893 16 V CB 1.973 33.997 31.823 0.334 0.000 0.999 16 V HN 0.681 nan 8.190 nan 0.000 0.426 17 E N 4.323 124.595 120.200 0.120 0.000 2.246 17 E HA 0.583 4.933 4.350 -0.002 0.000 0.266 17 E C -1.321 175.324 176.600 0.076 0.000 0.880 17 E CA -0.445 56.013 56.400 0.095 0.000 0.762 17 E CB 3.165 32.898 29.700 0.055 0.000 1.180 17 E HN 0.639 nan 8.360 nan 0.000 0.416 18 L N 2.210 123.474 121.223 0.068 0.000 2.410 18 L HA 0.519 4.858 4.340 -0.002 0.000 0.270 18 L C -1.422 175.397 176.870 -0.086 0.000 0.983 18 L CA -0.598 54.245 54.840 0.004 0.000 0.822 18 L CB 1.725 43.804 42.059 0.033 0.000 1.285 18 L HN 0.221 nan 8.230 nan 0.000 0.409 19 D N 3.741 124.046 120.400 -0.158 0.000 2.391 19 D HA 0.661 5.300 4.640 -0.002 0.000 0.245 19 D C -0.338 175.702 176.300 -0.433 0.000 1.069 19 D CA -0.003 53.841 54.000 -0.260 0.000 0.831 19 D CB 2.247 42.951 40.800 -0.161 0.000 1.204 19 D HN 0.748 nan 8.370 nan 0.000 0.503 20 G N 0.530 108.825 108.800 -0.842 0.000 2.533 20 G HA2 0.515 4.474 3.960 -0.002 0.000 0.304 20 G HA3 0.515 4.474 3.960 -0.002 0.000 0.304 20 G C -1.456 172.980 174.900 -0.773 0.000 1.263 20 G CA -0.491 43.982 45.100 -1.044 0.000 0.964 20 G HN 0.295 nan 8.290 nan 0.000 0.479 21 D N 0.224 120.418 120.400 -0.343 0.000 2.470 21 D HA 0.347 4.986 4.640 -0.002 0.000 0.233 21 D C -1.341 174.989 176.300 0.050 0.000 1.372 21 D CA -0.215 53.738 54.000 -0.078 0.000 0.994 21 D CB 1.869 42.626 40.800 -0.071 0.000 1.377 21 D HN 0.182 nan 8.370 nan 0.000 0.586 22 V N 4.535 124.550 119.914 0.170 0.000 2.350 22 V HA 0.313 4.432 4.120 -0.002 0.000 0.285 22 V C 0.374 176.597 176.094 0.215 0.000 1.014 22 V CA -0.754 61.631 62.300 0.142 0.000 0.831 22 V CB 1.128 32.934 31.823 -0.028 0.000 1.000 22 V HN 0.671 nan 8.190 nan 0.000 0.433 23 N N 4.103 122.943 118.700 0.233 0.000 2.708 23 N HA -0.219 4.520 4.740 -0.002 0.000 0.249 23 N C 1.181 176.759 175.510 0.113 0.000 1.097 23 N CA 1.844 55.027 53.050 0.221 0.000 0.710 23 N CB -1.020 37.646 38.487 0.298 0.000 1.032 23 N HN 1.433 nan 8.380 nan 0.000 0.551 24 G N -2.217 106.619 108.800 0.061 0.000 2.199 24 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.254 24 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.254 24 G C -0.155 174.691 174.900 -0.090 0.000 0.982 24 G CA 0.407 45.481 45.100 -0.044 0.000 0.632 24 G HN 0.690 nan 8.290 nan 0.000 0.529 25 H N 1.689 120.786 119.070 0.046 0.000 2.934 25 H HA 0.517 5.072 4.556 -0.002 0.000 0.273 25 H C 0.619 176.035 175.328 0.146 0.000 1.121 25 H CA 0.231 56.317 56.048 0.063 0.000 1.451 25 H CB 0.584 30.359 29.762 0.022 0.000 1.469 25 H HN 0.296 nan 8.280 nan 0.000 0.476 26 K N 3.747 124.256 120.400 0.182 0.000 2.118 26 K HA 0.454 4.773 4.320 -0.002 0.000 0.267 26 K C -0.797 175.943 176.600 0.233 0.000 0.991 26 K CA -0.612 55.743 56.287 0.114 0.000 0.916 26 K CB 1.216 33.720 32.500 0.006 0.000 1.041 26 K HN 0.474 nan 8.250 nan 0.000 0.455 27 F N -2.551 117.373 119.950 -0.043 0.000 2.741 27 F HA 0.554 5.080 4.527 -0.002 0.000 0.311 27 F C -1.198 174.577 175.800 -0.043 0.000 1.149 27 F CA -1.008 56.963 58.000 -0.048 0.000 0.930 27 F CB 1.273 40.219 39.000 -0.090 0.000 1.312 27 F HN 0.265 nan 8.300 nan 0.000 0.450 28 S N 0.663 116.426 115.700 0.106 0.000 2.549 28 S HA 0.865 5.334 4.470 -0.002 0.000 0.280 28 S C -1.512 173.200 174.600 0.186 0.000 1.109 28 S CA -0.758 57.461 58.200 0.032 0.000 0.905 28 S CB 2.222 65.434 63.200 0.020 0.000 1.081 28 S HN 0.657 nan 8.310 nan 0.000 0.477 29 V N 2.368 122.391 119.914 0.181 0.000 2.709 29 V HA 0.749 4.868 4.120 -0.002 0.000 0.308 29 V C -0.476 175.775 176.094 0.262 0.000 1.062 29 V CA -0.720 61.755 62.300 0.292 0.000 0.901 29 V CB 2.146 34.187 31.823 0.364 0.000 1.003 29 V HN 0.991 nan 8.190 nan 0.000 0.425 30 S N 2.361 118.231 115.700 0.283 0.000 2.536 30 S HA 0.968 5.437 4.470 -0.002 0.000 0.298 30 S C -0.282 174.457 174.600 0.231 0.000 1.083 30 S CA -0.336 57.989 58.200 0.209 0.000 0.995 30 S CB 2.135 65.408 63.200 0.122 0.000 1.058 30 S HN 1.325 nan 8.310 nan 0.000 0.488 31 G N 0.650 109.521 108.800 0.118 0.000 2.659 31 G HA2 0.663 4.622 3.960 -0.002 0.000 0.296 31 G HA3 0.663 4.622 3.960 -0.002 0.000 0.296 31 G C -1.733 173.025 174.900 -0.238 0.000 1.369 31 G CA -0.799 44.173 45.100 -0.214 0.000 0.937 31 G HN 0.721 nan 8.290 nan 0.000 0.485 32 E N -0.653 119.338 120.200 -0.348 0.000 2.356 32 E HA 0.706 5.055 4.350 -0.002 0.000 0.275 32 E C -0.116 176.321 176.600 -0.271 0.000 0.904 32 E CA -0.754 55.510 56.400 -0.227 0.000 0.757 32 E CB 2.815 32.430 29.700 -0.143 0.000 1.232 32 E HN 0.982 nan 8.360 nan 0.000 0.442 33 G N 1.216 109.894 108.800 -0.203 0.000 2.364 33 G HA2 0.356 4.315 3.960 -0.002 0.000 0.286 33 G HA3 0.356 4.315 3.960 -0.002 0.000 0.286 33 G C -1.527 173.269 174.900 -0.174 0.000 1.241 33 G CA -0.663 44.316 45.100 -0.202 0.000 0.887 33 G HN 0.405 nan 8.290 nan 0.000 0.484 34 E N -1.495 118.582 120.200 -0.205 0.000 2.390 34 E HA 0.573 4.923 4.350 -0.002 0.000 0.277 34 E C -0.733 175.666 176.600 -0.336 0.000 0.939 34 E CA -0.868 55.410 56.400 -0.203 0.000 0.769 34 E CB 2.665 32.297 29.700 -0.112 0.000 1.251 34 E HN 0.840 nan 8.360 nan 0.000 0.450 35 G N 0.707 109.246 108.800 -0.435 0.000 2.591 35 G HA2 0.449 4.409 3.960 -0.002 0.000 0.306 35 G HA3 0.449 4.409 3.960 -0.002 0.000 0.306 35 G C -1.386 173.499 174.900 -0.024 0.000 1.334 35 G CA -0.308 44.412 45.100 -0.633 0.000 0.981 35 G HN 0.358 nan 8.290 nan 0.000 0.491 36 D N 1.512 121.996 120.400 0.140 0.000 2.378 36 D HA 0.438 5.077 4.640 -0.002 0.000 0.265 36 D C 1.258 177.781 176.300 0.372 0.000 1.229 36 D CA -0.105 54.081 54.000 0.310 0.000 0.914 36 D CB 1.243 42.225 40.800 0.304 0.000 1.140 36 D HN 0.369 nan 8.370 nan 0.000 0.516 37 A N 1.888 124.985 122.820 0.462 0.000 2.024 37 A HA -0.162 4.157 4.320 -0.002 0.000 0.220 37 A C 2.025 179.692 177.584 0.138 0.000 1.164 37 A CA 1.670 53.904 52.037 0.328 0.000 0.643 37 A CB -0.378 18.785 19.000 0.270 0.000 0.806 37 A HN 0.504 nan 8.150 nan 0.000 0.451 38 T N -1.304 113.273 114.554 0.039 0.000 2.803 38 T HA -0.168 4.181 4.350 -0.002 0.000 0.269 38 T C 0.979 175.395 174.700 -0.474 0.000 1.052 38 T CA 1.861 63.797 62.100 -0.274 0.000 1.136 38 T CB -0.395 68.183 68.868 -0.484 0.000 0.864 38 T HN 0.700 nan 8.240 nan 0.000 0.467 39 Y N -0.374 120.013 120.300 0.146 0.000 2.531 39 Y HA 0.454 5.003 4.550 -0.001 0.000 0.249 39 Y C 1.679 177.693 175.900 0.191 0.000 1.168 39 Y CA -0.652 57.540 58.100 0.154 0.000 1.226 39 Y CB -0.007 38.551 38.460 0.163 0.000 1.177 39 Y HN 0.193 nan 8.280 nan 0.000 0.527 40 G N 1.542 110.487 108.800 0.243 0.000 2.283 40 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.280 40 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.280 40 G C 0.167 175.187 174.900 0.200 0.000 1.029 40 G CA 0.527 45.753 45.100 0.210 0.000 0.840 40 G HN 0.382 nan 8.290 nan 0.000 0.505 41 K N -0.340 120.170 120.400 0.183 0.000 2.185 41 K HA 0.753 5.072 4.320 -0.002 0.000 0.269 41 K C -0.101 176.394 176.600 -0.176 0.000 0.987 41 K CA -0.863 55.391 56.287 -0.055 0.000 0.865 41 K CB 0.620 33.165 32.500 0.076 0.000 1.090 41 K HN 0.175 nan 8.250 nan 0.000 0.450 42 L N 2.964 123.984 121.223 -0.338 0.000 2.408 42 L HA 0.458 4.797 4.340 -0.002 0.000 0.268 42 L C -0.781 175.907 176.870 -0.303 0.000 0.986 42 L CA -0.846 53.804 54.840 -0.316 0.000 0.820 42 L CB 2.416 44.321 42.059 -0.256 0.000 1.303 42 L HN 0.765 nan 8.230 nan 0.000 0.411 43 T N 1.185 115.589 114.554 -0.250 0.000 2.881 43 T HA 0.793 5.142 4.350 -0.002 0.000 0.291 43 T C -0.874 173.706 174.700 -0.200 0.000 0.990 43 T CA -0.712 61.270 62.100 -0.197 0.000 0.976 43 T CB 1.358 70.131 68.868 -0.158 0.000 0.970 43 T HN 0.188 nan 8.240 nan 0.000 0.438 44 L N 1.683 122.792 121.223 -0.191 0.000 2.415 44 L HA 0.690 5.029 4.340 -0.002 0.000 0.256 44 L C -0.450 176.225 176.870 -0.326 0.000 1.010 44 L CA -0.913 53.739 54.840 -0.313 0.000 0.826 44 L CB 2.282 44.097 42.059 -0.408 0.000 1.405 44 L HN 0.845 nan 8.230 nan 0.000 0.410 45 K N 1.125 121.243 120.400 -0.470 0.000 2.471 45 K HA 0.666 4.985 4.320 -0.002 0.000 0.252 45 K C -1.836 174.467 176.600 -0.494 0.000 0.938 45 K CA -0.330 55.764 56.287 -0.321 0.000 0.796 45 K CB 1.569 33.966 32.500 -0.171 0.000 1.161 45 K HN 0.321 nan 8.250 nan 0.000 0.425 46 F N 4.229 124.133 119.950 -0.078 0.000 2.480 46 F HA 0.536 5.062 4.527 -0.001 0.000 0.329 46 F C 0.112 175.915 175.800 0.004 0.000 1.091 46 F CA -0.985 57.004 58.000 -0.018 0.000 0.972 46 F CB 1.372 40.370 39.000 -0.002 0.000 1.150 46 F HN 0.164 nan 8.300 nan 0.000 0.467 47 I N 1.972 122.762 120.570 0.368 0.000 2.582 47 I HA 0.156 4.325 4.170 -0.002 0.000 0.292 47 I C -0.757 175.653 176.117 0.489 0.000 1.066 47 I CA -0.778 60.743 61.300 0.367 0.000 1.053 47 I CB 1.605 39.722 38.000 0.196 0.000 1.241 47 I HN 0.587 nan 8.210 nan 0.000 0.421 48 C N 5.883 125.504 119.300 0.536 0.000 2.349 48 C HA 0.296 4.755 4.460 -0.002 0.000 0.348 48 C C 1.820 176.950 174.990 0.233 0.000 1.223 48 C CA -0.006 59.225 59.018 0.355 0.000 1.746 48 C CB -0.734 27.145 27.740 0.230 0.000 2.360 48 C HN 0.979 nan 8.230 nan 0.000 0.533 49 T N 0.867 115.536 114.554 0.192 0.000 3.113 49 T HA -0.058 4.291 4.350 -0.002 0.000 0.256 49 T C 1.217 175.978 174.700 0.103 0.000 1.131 49 T CA 1.278 63.457 62.100 0.132 0.000 1.074 49 T CB -0.351 68.583 68.868 0.110 0.000 0.944 49 T HN 0.839 nan 8.240 nan 0.000 0.516 50 T N -2.405 112.217 114.554 0.113 0.000 3.040 50 T HA 0.626 4.975 4.350 -0.002 0.000 0.250 50 T C 1.249 175.995 174.700 0.077 0.000 1.058 50 T CA 0.181 62.335 62.100 0.090 0.000 0.988 50 T CB 0.335 69.266 68.868 0.105 0.000 0.993 50 T HN 0.795 nan 8.240 nan 0.000 0.519 51 G N 1.380 110.228 108.800 0.079 0.000 2.217 51 G HA2 0.075 4.034 3.960 -0.002 0.000 0.126 51 G HA3 0.075 4.034 3.960 -0.002 0.000 0.126 51 G C -1.666 173.261 174.900 0.045 0.000 1.293 51 G CA -1.040 44.094 45.100 0.057 0.000 1.219 51 G HN 0.380 nan 8.290 nan 0.000 0.477 52 K N 0.271 120.674 120.400 0.005 0.000 2.249 52 K HA 0.555 4.875 4.320 -0.002 0.000 0.280 52 K C -0.307 176.219 176.600 -0.124 0.000 1.033 52 K CA -0.551 55.710 56.287 -0.044 0.000 0.946 52 K CB 1.933 34.389 32.500 -0.074 0.000 1.005 52 K HN 0.386 nan 8.250 nan 0.000 0.469 53 L N 5.969 127.054 121.223 -0.229 0.000 2.410 53 L HA 0.095 4.434 4.340 -0.002 0.000 0.273 53 L C -1.596 175.034 176.870 -0.400 0.000 1.144 53 L CA -1.152 53.387 54.840 -0.502 0.000 0.863 53 L CB 0.669 42.201 42.059 -0.879 0.000 1.140 53 L HN 0.567 nan 8.230 nan 0.000 0.463 54 P HA 0.007 nan 4.420 nan 0.000 0.249 54 P C -0.384 176.571 177.300 -0.574 0.000 1.229 54 P CA 0.465 63.328 63.100 -0.395 0.000 0.788 54 P CB 0.113 31.582 31.700 -0.385 0.000 1.072 55 V N -5.105 114.400 119.914 -0.680 0.000 3.102 55 V HA 0.717 4.836 4.120 -0.002 0.000 0.312 55 V C -3.234 172.538 176.094 -0.536 0.000 1.135 55 V CA -3.345 58.528 62.300 -0.711 0.000 1.022 55 V CB 1.445 32.907 31.823 -0.601 0.000 1.056 55 V HN -0.346 nan 8.190 nan 0.000 0.436 56 P HA 0.257 nan 4.420 nan 0.000 0.276 56 P C -0.175 177.054 177.300 -0.118 0.000 1.230 56 P CA 0.122 63.127 63.100 -0.159 0.000 0.776 56 P CB 0.499 32.124 31.700 -0.124 0.000 0.888 57 W N 4.073 125.387 121.300 0.024 0.000 2.321 57 W HA -0.146 4.513 4.660 -0.002 0.000 0.306 57 W C -0.687 175.829 176.519 -0.005 0.000 1.217 57 W CA 1.439 58.804 57.345 0.033 0.000 1.257 57 W CB -2.342 27.223 29.460 0.176 0.000 1.145 57 W HN 0.553 nan 8.180 nan 0.000 0.509 58 P HA -0.195 nan 4.420 nan 0.000 0.219 58 P C 1.597 178.961 177.300 0.107 0.000 1.146 58 P CA 2.716 65.882 63.100 0.110 0.000 0.808 58 P CB -0.519 31.220 31.700 0.065 0.000 0.779 59 T N -3.903 110.637 114.554 -0.023 0.000 3.072 59 T HA -0.003 4.346 4.350 -0.002 0.000 0.266 59 T C 1.378 176.302 174.700 0.374 0.000 1.127 59 T CA 0.776 62.962 62.100 0.144 0.000 1.107 59 T CB -0.897 68.004 68.868 0.055 0.000 0.910 59 T HN 0.080 nan 8.240 nan 0.000 0.513 60 L N 0.166 121.524 121.223 0.225 0.000 2.693 60 L HA 0.278 4.617 4.340 -0.002 0.000 0.235 60 L C 2.372 179.319 176.870 0.129 0.000 1.127 60 L CA -0.157 54.790 54.840 0.177 0.000 0.914 60 L CB 0.006 42.103 42.059 0.062 0.000 1.193 60 L HN 0.104 nan 8.230 nan 0.000 0.502 61 V N 0.684 120.688 119.914 0.149 0.000 2.252 61 V HA -0.332 3.787 4.120 -0.002 0.000 0.249 61 V C 2.789 178.948 176.094 0.109 0.000 1.056 61 V CA 2.830 65.175 62.300 0.075 0.000 1.022 61 V CB -0.954 30.923 31.823 0.090 0.000 0.641 61 V HN 0.672 nan 8.190 nan 0.000 0.445 62 T N -3.101 111.583 114.554 0.217 0.000 2.833 62 T HA -0.200 4.149 4.350 -0.002 0.000 0.269 62 T C 1.728 176.569 174.700 0.234 0.000 1.054 62 T CA 1.981 64.230 62.100 0.247 0.000 1.135 62 T CB -0.631 68.479 68.868 0.404 0.000 0.869 62 T HN 0.479 nan 8.240 nan 0.000 0.466 63 T N 1.871 116.556 114.554 0.219 0.000 2.809 63 T HA 0.271 4.620 4.350 -0.002 0.000 0.260 63 T C 1.018 175.786 174.700 0.114 0.000 1.039 63 T CA 0.390 62.592 62.100 0.170 0.000 1.141 63 T CB -0.358 68.595 68.868 0.142 0.000 0.869 63 T HN 0.291 nan 8.240 nan 0.000 0.437 69 Q N 0.473 120.217 119.800 -0.093 0.000 2.500 69 Q HA -0.079 4.260 4.340 -0.002 0.000 0.213 69 Q C 2.024 177.698 176.000 -0.544 0.000 0.974 69 Q CA 1.695 57.202 55.803 -0.492 0.000 0.918 69 Q CB -0.045 28.031 28.738 -1.105 0.000 0.980 69 Q HN 1.126 nan 8.270 nan 0.000 0.505 70 C N -1.603 117.535 119.300 -0.270 0.000 2.449 70 C HA 0.033 4.492 4.460 -0.002 0.000 0.283 70 C C 1.530 176.093 174.990 -0.712 0.000 1.453 70 C CA -0.360 58.421 59.018 -0.395 0.000 1.779 70 C CB -1.330 26.203 27.740 -0.345 0.000 1.779 70 C HN 0.246 nan 8.230 nan 0.000 0.546 71 F N 1.932 121.791 119.950 -0.152 0.000 2.732 71 F HA 0.226 4.752 4.527 -0.001 0.000 0.303 71 F C 1.521 177.297 175.800 -0.040 0.000 1.110 71 F CA -0.071 57.893 58.000 -0.061 0.000 1.355 71 F CB -0.423 38.598 39.000 0.035 0.000 1.081 71 F HN 0.024 nan 8.300 nan 0.000 0.565 72 S N 0.935 116.660 115.700 0.040 0.000 2.568 72 S HA 0.073 4.542 4.470 -0.002 0.000 0.282 72 S C 0.513 175.177 174.600 0.107 0.000 1.338 72 S CA -0.514 57.718 58.200 0.054 0.000 1.045 72 S CB 0.510 63.733 63.200 0.038 0.000 0.873 72 S HN 0.281 nan 8.310 nan 0.000 0.516 73 R N 2.155 122.684 120.500 0.048 0.000 2.210 73 R HA 0.200 4.539 4.340 -0.002 0.000 0.338 73 R C -1.570 174.719 176.300 -0.018 0.000 1.062 73 R CA -0.215 55.914 56.100 0.048 0.000 0.902 73 R CB 0.106 30.426 30.300 0.034 0.000 1.050 73 R HN 0.559 nan 8.270 nan 0.000 0.461 74 Y N 5.963 126.231 120.300 -0.054 0.000 2.326 74 Y HA 0.312 4.861 4.550 -0.002 0.000 0.337 74 Y C -1.760 174.089 175.900 -0.086 0.000 1.023 74 Y CA -2.265 55.786 58.100 -0.080 0.000 1.143 74 Y CB 1.403 39.811 38.460 -0.086 0.000 1.183 74 Y HN 0.601 nan 8.280 nan 0.000 0.485 75 P HA -0.040 nan 4.420 nan 0.000 0.269 75 P C 0.404 177.713 177.300 0.016 0.000 1.215 75 P CA 0.200 63.302 63.100 0.003 0.000 0.780 75 P CB 0.830 32.528 31.700 -0.003 0.000 0.898 76 D N 1.013 121.463 120.400 0.083 0.000 2.149 76 D HA -0.270 4.369 4.640 -0.002 0.000 0.194 76 D C 1.479 177.825 176.300 0.078 0.000 1.001 76 D CA 1.427 55.470 54.000 0.072 0.000 0.849 76 D CB -0.185 40.665 40.800 0.082 0.000 0.939 76 D HN 0.556 nan 8.370 nan 0.000 0.449 77 H N -0.681 118.407 119.070 0.031 0.000 2.563 77 H HA 0.041 4.596 4.556 -0.002 0.000 0.272 77 H C 1.081 176.456 175.328 0.079 0.000 1.005 77 H CA 0.576 56.648 56.048 0.039 0.000 1.171 77 H CB -0.318 29.462 29.762 0.031 0.000 1.351 77 H HN 0.341 nan 8.280 nan 0.000 0.602 78 M N 0.170 119.589 119.600 -0.301 0.000 2.347 78 M HA 0.163 4.642 4.480 -0.002 0.000 0.302 78 M C 1.327 177.652 176.300 0.042 0.000 1.051 78 M CA -0.090 55.154 55.300 -0.093 0.000 0.988 78 M CB 0.741 33.201 32.600 -0.234 0.000 1.475 78 M HN -0.011 nan 8.290 nan 0.000 0.530 79 K N 0.784 121.162 120.400 -0.037 0.000 2.360 79 K HA -0.041 4.278 4.320 -0.002 0.000 0.201 79 K C 1.506 177.974 176.600 -0.220 0.000 1.046 79 K CA 0.875 57.098 56.287 -0.106 0.000 0.945 79 K CB 0.046 32.504 32.500 -0.070 0.000 0.750 79 K HN 0.383 nan 8.250 nan 0.000 0.464 80 R N -0.057 120.271 120.500 -0.287 0.000 2.323 80 R HA -0.009 4.330 4.340 -0.002 0.000 0.198 80 R C 0.790 176.768 176.300 -0.537 0.000 0.988 80 R CA 0.534 56.394 56.100 -0.400 0.000 1.041 80 R CB 0.061 30.095 30.300 -0.444 0.000 0.926 80 R HN 0.307 nan 8.270 nan 0.000 0.476 81 H N -0.736 118.222 119.070 -0.186 0.000 2.594 81 H HA 0.089 4.644 4.556 -0.002 0.000 0.279 81 H C -0.264 174.868 175.328 -0.326 0.000 1.042 81 H CA -0.192 55.740 56.048 -0.194 0.000 1.177 81 H CB 0.445 30.065 29.762 -0.236 0.000 1.524 81 H HN 0.022 nan 8.280 nan 0.000 0.537 82 D N 1.015 121.094 120.400 -0.534 0.000 2.494 82 D HA -0.052 4.587 4.640 -0.002 0.000 0.217 82 D C 1.022 177.099 176.300 -0.372 0.000 1.153 82 D CA -0.504 52.986 54.000 -0.850 0.000 0.954 82 D CB -0.344 39.780 40.800 -1.127 0.000 1.034 82 D HN 0.076 nan 8.370 nan 0.000 0.518 83 F N 3.574 123.273 119.950 -0.418 0.000 2.102 83 F HA -0.154 4.373 4.527 -0.001 0.000 0.298 83 F C 1.243 176.810 175.800 -0.388 0.000 1.105 83 F CA 1.367 59.109 58.000 -0.430 0.000 1.239 83 F CB -0.266 38.377 39.000 -0.595 0.000 0.991 83 F HN 0.213 nan 8.300 nan 0.000 0.474 84 F N 1.226 121.030 119.950 -0.244 0.000 2.065 84 F HA -0.226 4.300 4.527 -0.001 0.000 0.298 84 F C 2.419 178.085 175.800 -0.224 0.000 1.112 84 F CA 2.065 59.893 58.000 -0.288 0.000 1.212 84 F CB -1.168 37.771 39.000 -0.102 0.000 0.975 84 F HN -0.114 nan 8.300 nan 0.000 0.476 85 K N 0.160 120.489 120.400 -0.119 0.000 2.155 85 K HA -0.097 4.222 4.320 -0.002 0.000 0.203 85 K C 2.266 178.831 176.600 -0.059 0.000 1.052 85 K CA 1.371 57.573 56.287 -0.142 0.000 0.948 85 K CB -0.415 31.904 32.500 -0.301 0.000 0.728 85 K HN 0.338 nan 8.250 nan 0.000 0.448 86 S N 0.957 116.538 115.700 -0.200 0.000 2.419 86 S HA -0.087 4.382 4.470 -0.002 0.000 0.233 86 S C 2.087 176.578 174.600 -0.181 0.000 1.016 86 S CA 0.946 59.036 58.200 -0.184 0.000 0.974 86 S CB -0.131 62.934 63.200 -0.225 0.000 0.786 86 S HN 0.268 nan 8.310 nan 0.000 0.492 87 A N 1.009 123.663 122.820 -0.277 0.000 2.208 87 A HA 0.388 4.707 4.320 -0.002 0.000 0.209 87 A C 1.025 178.618 177.584 0.015 0.000 1.161 87 A CA 0.193 52.123 52.037 -0.179 0.000 0.782 87 A CB -0.349 18.486 19.000 -0.275 0.000 0.816 87 A HN 0.488 nan 8.150 nan 0.000 0.477 88 M N -0.003 119.654 119.600 0.096 0.000 2.247 88 M HA 0.214 4.693 4.480 -0.002 0.000 0.326 88 M C -1.581 174.791 176.300 0.120 0.000 1.134 88 M CA -2.477 52.946 55.300 0.204 0.000 1.136 88 M CB 0.147 33.021 32.600 0.456 0.000 1.454 88 M HN -0.024 nan 8.290 nan 0.000 0.467 89 P HA -0.024 nan 4.420 nan 0.000 0.235 89 P C 0.413 177.801 177.300 0.148 0.000 1.177 89 P CA 0.964 64.182 63.100 0.196 0.000 0.785 89 P CB 0.312 32.043 31.700 0.052 0.000 0.885 90 E N 0.695 120.944 120.200 0.080 0.000 2.118 90 E HA 0.092 4.441 4.350 -0.002 0.000 0.195 90 E C 1.465 178.091 176.600 0.043 0.000 0.992 90 E CA 1.455 57.888 56.400 0.055 0.000 0.804 90 E CB -0.943 28.783 29.700 0.043 0.000 0.741 90 E HN 0.387 nan 8.360 nan 0.000 0.458 91 G N -0.787 108.038 108.800 0.042 0.000 2.549 91 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.404 91 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.404 91 G C -1.114 173.822 174.900 0.061 0.000 1.292 91 G CA -0.544 44.535 45.100 -0.034 0.000 0.935 91 G HN 0.314 nan 8.290 nan 0.000 0.512 92 Y N -3.121 117.233 120.300 0.090 0.000 2.588 92 Y HA 0.776 5.325 4.550 -0.001 0.000 0.343 92 Y C -0.238 175.756 175.900 0.156 0.000 1.065 92 Y CA -1.639 56.551 58.100 0.150 0.000 1.038 92 Y CB 1.115 39.723 38.460 0.247 0.000 1.297 92 Y HN 0.762 nan 8.280 nan 0.000 0.467 93 V N 2.681 122.838 119.914 0.405 0.000 2.439 93 V HA 0.392 4.511 4.120 -0.002 0.000 0.282 93 V C -0.534 175.792 176.094 0.386 0.000 1.039 93 V CA -0.517 61.957 62.300 0.290 0.000 0.913 93 V CB 1.257 33.192 31.823 0.187 0.000 0.983 93 V HN 0.840 nan 8.190 nan 0.000 0.460 94 Q N 3.751 123.760 119.800 0.349 0.000 2.333 94 Q HA 0.507 4.846 4.340 -0.002 0.000 0.268 94 Q C -0.953 175.174 176.000 0.213 0.000 1.007 94 Q CA -0.480 55.519 55.803 0.327 0.000 0.810 94 Q CB 1.628 30.617 28.738 0.419 0.000 1.264 94 Q HN 0.810 nan 8.270 nan 0.000 0.452 95 E N 3.262 123.565 120.200 0.172 0.000 2.238 95 E HA 0.588 4.937 4.350 -0.002 0.000 0.267 95 E C -1.003 175.674 176.600 0.128 0.000 0.887 95 E CA -0.861 55.616 56.400 0.129 0.000 0.769 95 E CB 2.165 31.925 29.700 0.099 0.000 1.187 95 E HN 0.440 nan 8.360 nan 0.000 0.416 96 R N 0.798 121.360 120.500 0.103 0.000 2.774 96 R HA 0.524 4.863 4.340 -0.002 0.000 0.272 96 R C -1.172 175.139 176.300 0.018 0.000 1.000 96 R CA -0.835 55.316 56.100 0.084 0.000 0.906 96 R CB 2.509 32.866 30.300 0.095 0.000 1.227 96 R HN 0.401 nan 8.270 nan 0.000 0.468 97 T N 2.303 116.844 114.554 -0.023 0.000 2.841 97 T HA 0.519 4.868 4.350 -0.002 0.000 0.285 97 T C -0.291 174.233 174.700 -0.294 0.000 0.991 97 T CA -0.492 61.494 62.100 -0.190 0.000 0.966 97 T CB 0.983 69.702 68.868 -0.249 0.000 0.962 97 T HN 0.311 nan 8.240 nan 0.000 0.438 98 I N 3.579 123.881 120.570 -0.446 0.000 2.382 98 I HA 0.405 4.575 4.170 -0.002 0.000 0.286 98 I C -0.937 174.787 176.117 -0.654 0.000 1.002 98 I CA -0.752 60.173 61.300 -0.625 0.000 1.135 98 I CB 1.089 38.637 38.000 -0.753 0.000 1.288 98 I HN 0.544 nan 8.210 nan 0.000 0.448 99 F N 6.033 125.781 119.950 -0.337 0.000 2.371 99 F HA 0.391 4.917 4.527 -0.001 0.000 0.363 99 F C -0.050 175.539 175.800 -0.352 0.000 1.122 99 F CA -0.408 57.450 58.000 -0.237 0.000 1.129 99 F CB 0.490 39.435 39.000 -0.093 0.000 1.173 99 F HN 0.234 nan 8.300 nan 0.000 0.489 100 F N 3.160 123.101 119.950 -0.015 0.000 2.421 100 F HA 0.226 4.752 4.527 -0.002 0.000 0.358 100 F C 0.727 176.530 175.800 0.004 0.000 1.115 100 F CA -0.829 57.166 58.000 -0.008 0.000 1.160 100 F CB 0.727 39.717 39.000 -0.018 0.000 1.123 100 F HN 0.345 nan 8.300 nan 0.000 0.508 101 K N 4.121 124.608 120.400 0.144 0.000 2.491 101 K HA -0.092 4.227 4.320 -0.002 0.000 0.279 101 K C 0.192 176.841 176.600 0.081 0.000 1.026 101 K CA 0.430 56.767 56.287 0.084 0.000 1.070 101 K CB 0.146 32.681 32.500 0.058 0.000 0.887 101 K HN 0.731 nan 8.250 nan 0.000 0.481 102 D N 1.848 122.272 120.400 0.040 0.000 2.945 102 D HA -0.216 4.423 4.640 -0.002 0.000 0.225 102 D C -0.367 175.942 176.300 0.014 0.000 1.158 102 D CA 1.310 55.323 54.000 0.022 0.000 0.805 102 D CB -0.412 40.404 40.800 0.027 0.000 1.098 102 D HN 0.693 nan 8.370 nan 0.000 0.426 103 D N -1.945 118.454 120.400 -0.001 0.000 3.236 103 D HA 0.529 5.168 4.640 -0.002 0.000 0.325 103 D C 0.700 176.819 176.300 -0.302 0.000 1.352 103 D CA 0.280 54.227 54.000 -0.089 0.000 0.979 103 D CB 0.648 41.452 40.800 0.007 0.000 1.410 103 D HN 0.009 nan 8.370 nan 0.000 0.588 104 G N -0.789 107.457 108.800 -0.922 0.000 2.508 104 G HA2 0.487 4.446 3.960 -0.002 0.000 0.278 104 G HA3 0.487 4.446 3.960 -0.002 0.000 0.278 104 G C -0.514 173.886 174.900 -0.834 0.000 1.389 104 G CA -0.224 44.047 45.100 -1.381 0.000 1.050 104 G HN 0.660 nan 8.290 nan 0.000 0.522 105 N N -2.982 115.401 118.700 -0.527 0.000 2.329 105 N HA 0.470 5.209 4.740 -0.002 0.000 0.282 105 N C -1.870 173.821 175.510 0.301 0.000 1.198 105 N CA -0.826 52.172 53.050 -0.087 0.000 0.790 105 N CB 1.633 39.927 38.487 -0.323 0.000 1.579 105 N HN 0.320 nan 8.380 nan 0.000 0.475 106 Y N 0.102 120.518 120.300 0.193 0.000 2.387 106 Y HA 0.533 5.083 4.550 -0.001 0.000 0.336 106 Y C -0.013 175.866 175.900 -0.034 0.000 1.067 106 Y CA -1.040 57.157 58.100 0.163 0.000 1.114 106 Y CB 1.688 40.271 38.460 0.205 0.000 1.208 106 Y HN 0.438 nan 8.280 nan 0.000 0.458 107 K N 1.697 122.187 120.400 0.150 0.000 2.426 107 K HA 0.568 4.887 4.320 -0.002 0.000 0.254 107 K C -0.804 175.824 176.600 0.047 0.000 0.936 107 K CA -0.676 55.637 56.287 0.043 0.000 0.801 107 K CB 1.923 34.430 32.500 0.011 0.000 1.139 107 K HN 0.771 nan 8.250 nan 0.000 0.424 108 T N -0.078 114.505 114.554 0.049 0.000 2.893 108 T HA 0.550 4.899 4.350 -0.002 0.000 0.291 108 T C -0.707 174.028 174.700 0.059 0.000 1.028 108 T CA -1.018 61.110 62.100 0.046 0.000 0.995 108 T CB 1.969 70.879 68.868 0.070 0.000 1.051 108 T HN 0.577 nan 8.240 nan 0.000 0.470 109 R N 1.138 121.668 120.500 0.050 0.000 2.514 109 R HA 0.714 5.053 4.340 -0.002 0.000 0.296 109 R C -1.546 174.795 176.300 0.068 0.000 1.012 109 R CA -0.576 55.564 56.100 0.066 0.000 0.897 109 R CB 1.510 31.839 30.300 0.049 0.000 1.184 109 R HN 1.037 nan 8.270 nan 0.000 0.440 110 A N 3.501 126.380 122.820 0.099 0.000 2.454 110 A HA 0.565 4.884 4.320 -0.002 0.000 0.302 110 A C -1.310 176.329 177.584 0.091 0.000 1.079 110 A CA -0.760 51.331 52.037 0.091 0.000 0.731 110 A CB 1.836 20.905 19.000 0.115 0.000 1.299 110 A HN 0.761 nan 8.150 nan 0.000 0.413 111 E N 0.672 120.898 120.200 0.044 0.000 2.191 111 E HA 0.501 4.850 4.350 -0.002 0.000 0.263 111 E C -1.463 175.093 176.600 -0.074 0.000 0.881 111 E CA -0.649 55.753 56.400 0.003 0.000 0.757 111 E CB 2.250 31.955 29.700 0.008 0.000 1.147 111 E HN 0.340 nan 8.360 nan 0.000 0.414 112 V N 4.422 124.198 119.914 -0.231 0.000 2.384 112 V HA 0.443 4.562 4.120 -0.002 0.000 0.287 112 V C -0.143 175.719 176.094 -0.386 0.000 1.020 112 V CA -0.497 61.586 62.300 -0.362 0.000 0.850 112 V CB 0.857 32.287 31.823 -0.655 0.000 0.987 112 V HN 0.683 nan 8.190 nan 0.000 0.436 113 K N 3.316 123.567 120.400 -0.248 0.000 2.615 113 K HA 0.606 4.925 4.320 -0.002 0.000 0.291 113 K C -1.649 174.846 176.600 -0.175 0.000 1.017 113 K CA -0.932 55.255 56.287 -0.166 0.000 0.882 113 K CB 1.454 33.918 32.500 -0.060 0.000 1.522 113 K HN 0.191 nan 8.250 nan 0.000 0.412 114 F N 1.329 121.251 119.950 -0.046 0.000 2.384 114 F HA 0.277 4.803 4.527 -0.002 0.000 0.338 114 F C 0.213 175.992 175.800 -0.034 0.000 1.103 114 F CA 0.040 58.011 58.000 -0.048 0.000 1.157 114 F CB 1.259 40.211 39.000 -0.080 0.000 1.167 114 F HN 0.361 nan 8.300 nan 0.000 0.529 115 E N 2.845 123.153 120.200 0.180 0.000 2.437 115 E HA 0.388 4.737 4.350 -0.002 0.000 0.238 115 E C 0.625 177.294 176.600 0.115 0.000 0.969 115 E CA -0.031 56.431 56.400 0.103 0.000 0.759 115 E CB 1.003 30.736 29.700 0.054 0.000 1.283 115 E HN 0.809 nan 8.360 nan 0.000 0.416 116 G N 4.074 112.930 108.800 0.093 0.000 2.531 116 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.274 116 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.274 116 G C 0.510 175.455 174.900 0.074 0.000 1.159 116 G CA 0.246 45.374 45.100 0.047 0.000 0.969 116 G HN 0.474 nan 8.290 nan 0.000 0.554 117 D N 1.223 121.661 120.400 0.063 0.000 2.355 117 D HA 0.156 4.795 4.640 -0.002 0.000 0.218 117 D C 1.188 177.631 176.300 0.238 0.000 1.004 117 D CA 1.321 55.369 54.000 0.079 0.000 0.880 117 D CB -0.070 40.747 40.800 0.029 0.000 0.911 117 D HN 0.356 nan 8.370 nan 0.000 0.528 118 T N 1.993 116.676 114.554 0.216 0.000 2.771 118 T HA 0.191 4.541 4.350 -0.002 0.000 0.291 118 T C 0.117 174.859 174.700 0.071 0.000 0.954 118 T CA -0.610 61.580 62.100 0.150 0.000 1.045 118 T CB 1.806 70.715 68.868 0.068 0.000 0.917 118 T HN -0.080 nan 8.240 nan 0.000 0.484 119 L N 5.723 126.889 121.223 -0.095 0.000 2.278 119 L HA 0.467 4.806 4.340 -0.002 0.000 0.287 119 L C -0.815 175.973 176.870 -0.136 0.000 1.072 119 L CA -0.169 54.422 54.840 -0.415 0.000 0.819 119 L CB 0.434 42.309 42.059 -0.306 0.000 1.176 119 L HN 0.387 nan 8.230 nan 0.000 0.435 120 V N 5.372 125.197 119.914 -0.148 0.000 2.459 120 V HA 0.391 4.510 4.120 -0.002 0.000 0.295 120 V C -0.078 175.987 176.094 -0.048 0.000 1.029 120 V CA -0.845 61.422 62.300 -0.055 0.000 0.874 120 V CB 1.876 33.679 31.823 -0.033 0.000 0.985 120 V HN 0.793 nan 8.190 nan 0.000 0.438 121 N N 4.082 122.789 118.700 0.011 0.000 2.524 121 N HA 0.384 5.123 4.740 -0.002 0.000 0.261 121 N C -0.679 174.861 175.510 0.050 0.000 0.998 121 N CA -0.493 52.577 53.050 0.033 0.000 0.915 121 N CB 1.021 39.564 38.487 0.093 0.000 1.187 121 N HN 0.598 nan 8.380 nan 0.000 0.507 122 R N 3.331 123.849 120.500 0.029 0.000 2.338 122 R HA 0.576 4.915 4.340 -0.002 0.000 0.317 122 R C -0.488 175.833 176.300 0.035 0.000 0.968 122 R CA -0.582 55.537 56.100 0.031 0.000 0.849 122 R CB 1.174 31.484 30.300 0.016 0.000 1.128 122 R HN 0.516 nan 8.270 nan 0.000 0.448 123 I N 1.230 121.819 120.570 0.031 0.000 2.647 123 I HA 0.315 4.484 4.170 -0.002 0.000 0.295 123 I C -0.363 175.742 176.117 -0.020 0.000 1.078 123 I CA -0.718 60.595 61.300 0.021 0.000 1.048 123 I CB 2.545 40.566 38.000 0.036 0.000 1.239 123 I HN 0.388 nan 8.210 nan 0.000 0.421 124 E N 5.366 125.551 120.200 -0.025 0.000 2.176 124 E HA 0.617 4.966 4.350 -0.002 0.000 0.267 124 E C -1.402 175.156 176.600 -0.071 0.000 0.893 124 E CA -0.752 55.610 56.400 -0.063 0.000 0.761 124 E CB 3.134 32.809 29.700 -0.042 0.000 1.133 124 E HN 0.400 nan 8.360 nan 0.000 0.409 125 L N 3.014 124.155 121.223 -0.138 0.000 2.362 125 L HA 0.568 4.907 4.340 -0.002 0.000 0.275 125 L C -1.372 175.410 176.870 -0.147 0.000 0.998 125 L CA -0.774 53.977 54.840 -0.147 0.000 0.820 125 L CB 1.198 43.120 42.059 -0.228 0.000 1.270 125 L HN 0.262 nan 8.230 nan 0.000 0.415 126 K N 3.292 123.656 120.400 -0.061 0.000 2.463 126 K HA 0.732 5.051 4.320 -0.002 0.000 0.255 126 K C -0.818 175.849 176.600 0.112 0.000 0.942 126 K CA -0.323 55.964 56.287 -0.000 0.000 0.814 126 K CB 1.994 34.502 32.500 0.014 0.000 1.122 126 K HN 0.655 nan 8.250 nan 0.000 0.425 127 G N 4.574 113.485 108.800 0.185 0.000 2.461 127 G HA2 0.707 4.666 3.960 -0.002 0.000 0.323 127 G HA3 0.707 4.666 3.960 -0.002 0.000 0.323 127 G C -0.804 174.358 174.900 0.436 0.000 1.229 127 G CA -0.796 44.595 45.100 0.485 0.000 0.941 127 G HN 0.718 nan 8.290 nan 0.000 0.477 128 I N -1.529 119.287 120.570 0.410 0.000 3.074 128 I HA 0.670 4.839 4.170 -0.002 0.000 0.310 128 I C -0.562 175.597 176.117 0.070 0.000 1.153 128 I CA -1.059 60.385 61.300 0.240 0.000 0.993 128 I CB 2.677 40.746 38.000 0.115 0.000 1.237 128 I HN 0.452 nan 8.210 nan 0.000 0.443 129 D N 0.810 121.241 120.400 0.052 0.000 3.041 129 D HA -0.193 4.446 4.640 -0.002 0.000 0.220 129 D C -0.606 175.594 176.300 -0.167 0.000 1.157 129 D CA 1.139 55.104 54.000 -0.060 0.000 0.876 129 D CB -1.393 39.343 40.800 -0.106 0.000 1.107 129 D HN 0.429 nan 8.370 nan 0.000 0.422 130 F N 0.851 120.819 119.950 0.029 0.000 2.382 130 F HA 0.261 4.787 4.527 -0.001 0.000 0.331 130 F C 1.637 177.432 175.800 -0.008 0.000 1.121 130 F CA -0.158 57.836 58.000 -0.009 0.000 1.183 130 F CB 0.734 39.707 39.000 -0.045 0.000 1.207 130 F HN -0.413 nan 8.300 nan 0.000 0.555 131 K N 1.434 121.922 120.400 0.148 0.000 2.276 131 K HA 0.277 4.596 4.320 -0.002 0.000 0.283 131 K C 1.056 177.702 176.600 0.077 0.000 1.044 131 K CA 0.274 56.611 56.287 0.083 0.000 0.944 131 K CB 1.100 33.627 32.500 0.046 0.000 1.012 131 K HN 0.806 nan 8.250 nan 0.000 0.472 132 E N 2.347 122.585 120.200 0.063 0.000 2.118 132 E HA -0.199 4.150 4.350 -0.002 0.000 0.195 132 E C 1.338 177.943 176.600 0.008 0.000 0.992 132 E CA 2.182 58.608 56.400 0.043 0.000 0.804 132 E CB -0.895 28.839 29.700 0.056 0.000 0.741 132 E HN 0.839 nan 8.360 nan 0.000 0.458 133 D N -0.107 120.301 120.400 0.013 0.000 2.525 133 D HA 0.500 5.140 4.640 -0.002 0.000 0.229 133 D C 0.826 177.126 176.300 0.000 0.000 1.202 133 D CA 0.386 54.389 54.000 0.004 0.000 0.828 133 D CB -0.022 40.785 40.800 0.012 0.000 1.008 133 D HN 0.638 nan 8.370 nan 0.000 0.493 134 G N -0.348 108.450 108.800 -0.003 0.000 2.563 134 G HA2 0.256 4.215 3.960 -0.002 0.000 0.283 134 G HA3 0.256 4.215 3.960 -0.002 0.000 0.283 134 G C 0.909 175.788 174.900 -0.035 0.000 1.309 134 G CA -0.191 44.910 45.100 0.001 0.000 1.022 134 G HN 0.185 nan 8.290 nan 0.000 0.501 135 N N -0.795 117.890 118.700 -0.027 0.000 2.309 135 N HA -0.094 4.645 4.740 -0.002 0.000 0.182 135 N C 1.975 177.393 175.510 -0.152 0.000 1.018 135 N CA 0.752 53.771 53.050 -0.051 0.000 0.876 135 N CB -0.049 38.436 38.487 -0.003 0.000 0.972 135 N HN 0.350 nan 8.380 nan 0.000 0.434 136 I N 0.698 121.137 120.570 -0.219 0.000 2.405 136 I HA -0.060 4.109 4.170 -0.002 0.000 0.236 136 I C 2.171 177.966 176.117 -0.537 0.000 1.071 136 I CA 0.583 61.627 61.300 -0.427 0.000 1.398 136 I CB -0.563 37.087 38.000 -0.584 0.000 1.162 136 I HN -0.051 nan 8.210 nan 0.000 0.432 137 L N 0.344 121.312 121.223 -0.424 0.000 2.275 137 L HA -0.070 4.269 4.340 -0.002 0.000 0.215 137 L C 2.102 178.764 176.870 -0.346 0.000 1.119 137 L CA 1.134 55.703 54.840 -0.452 0.000 0.790 137 L CB -0.863 41.026 42.059 -0.284 0.000 0.919 137 L HN 0.424 nan 8.230 nan 0.000 0.443 138 G N -2.868 105.800 108.800 -0.220 0.000 3.042 138 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.212 138 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.212 138 G C 0.288 175.192 174.900 0.006 0.000 1.166 138 G CA -0.294 44.764 45.100 -0.069 0.000 0.767 138 G HN 0.538 nan 8.290 nan 0.000 0.546 139 H N -0.152 118.843 119.070 -0.126 0.000 2.672 139 H HA -0.116 4.439 4.556 -0.001 0.000 0.325 139 H C 0.537 175.831 175.328 -0.056 0.000 1.158 139 H CA 1.255 57.239 56.048 -0.107 0.000 1.134 139 H CB -1.121 28.576 29.762 -0.108 0.000 1.553 139 H HN 0.490 nan 8.280 nan 0.000 0.419 140 K N 0.713 121.121 120.400 0.014 0.000 2.414 140 K HA 0.293 4.613 4.320 -0.002 0.000 0.204 140 K C 0.708 177.334 176.600 0.042 0.000 1.026 140 K CA -0.048 56.258 56.287 0.032 0.000 1.108 140 K CB 1.173 33.684 32.500 0.019 0.000 0.855 140 K HN 0.164 nan 8.250 nan 0.000 0.517 141 L N 1.874 123.119 121.223 0.037 0.000 2.307 141 L HA 0.255 4.594 4.340 -0.002 0.000 0.282 141 L C 0.356 177.291 176.870 0.108 0.000 1.051 141 L CA -0.639 54.238 54.840 0.062 0.000 0.804 141 L CB 1.135 43.197 42.059 0.005 0.000 1.197 141 L HN 0.091 nan 8.230 nan 0.000 0.431 142 E N 0.942 121.219 120.200 0.128 0.000 2.390 142 E HA -0.030 4.319 4.350 -0.002 0.000 0.261 142 E C -1.048 175.678 176.600 0.210 0.000 1.076 142 E CA -0.161 56.333 56.400 0.156 0.000 0.905 142 E CB 0.736 30.517 29.700 0.135 0.000 0.984 142 E HN 0.333 nan 8.360 nan 0.000 0.427 143 Y N 3.270 123.621 120.300 0.084 0.000 2.636 143 Y HA 0.146 4.695 4.550 -0.002 0.000 0.334 143 Y C -0.524 175.434 175.900 0.096 0.000 1.286 143 Y CA -0.013 58.140 58.100 0.088 0.000 1.688 143 Y CB -0.623 37.875 38.460 0.063 0.000 1.662 143 Y HN 0.430 nan 8.280 nan 0.000 0.465 144 N N 0.905 119.618 118.700 0.020 0.000 2.813 144 N HA 0.173 4.912 4.740 -0.002 0.000 0.320 144 N C -1.626 173.899 175.510 0.024 0.000 1.315 144 N CA -1.092 51.988 53.050 0.050 0.000 0.871 144 N CB 0.874 39.433 38.487 0.119 0.000 1.241 144 N HN 0.233 nan 8.380 nan 0.000 0.602 145 Y N 1.581 121.864 120.300 -0.028 0.000 2.480 145 Y HA 0.248 4.797 4.550 -0.002 0.000 0.341 145 Y C -0.291 175.595 175.900 -0.022 0.000 1.031 145 Y CA -0.062 58.020 58.100 -0.030 0.000 1.295 145 Y CB 0.110 38.558 38.460 -0.020 0.000 1.162 145 Y HN 0.272 nan 8.280 nan 0.000 0.523 146 I N 5.830 126.284 120.570 -0.193 0.000 2.291 146 I HA 0.099 4.268 4.170 -0.002 0.000 0.292 146 I C -0.017 176.000 176.117 -0.167 0.000 1.064 146 I CA -0.087 61.157 61.300 -0.093 0.000 1.269 146 I CB 0.531 38.515 38.000 -0.026 0.000 1.418 146 I HN 0.469 nan 8.210 nan 0.000 0.485 147 S N 6.911 122.524 115.700 -0.145 0.000 2.669 147 S HA 0.516 4.985 4.470 -0.002 0.000 0.315 147 S C -0.758 173.604 174.600 -0.397 0.000 1.106 147 S CA -0.395 57.727 58.200 -0.129 0.000 1.107 147 S CB 0.228 63.478 63.200 0.084 0.000 0.990 147 S HN 0.564 nan 8.310 nan 0.000 0.471 148 H N 2.314 121.364 119.070 -0.034 0.000 2.933 148 H HA 0.483 5.038 4.556 -0.002 0.000 0.310 148 H C -0.866 174.370 175.328 -0.152 0.000 1.351 148 H CA -0.848 55.159 56.048 -0.069 0.000 1.137 148 H CB 1.418 31.144 29.762 -0.061 0.000 1.853 148 H HN 0.519 nan 8.280 nan 0.000 0.539 149 N N 0.114 118.782 118.700 -0.053 0.000 2.404 149 N HA 0.401 5.140 4.740 -0.002 0.000 0.297 149 N C -0.855 174.302 175.510 -0.589 0.000 1.163 149 N CA -0.543 52.311 53.050 -0.327 0.000 0.864 149 N CB 2.685 40.843 38.487 -0.548 0.000 1.247 149 N HN 0.102 nan 8.380 nan 0.000 0.510 150 V N 2.182 121.676 119.914 -0.701 0.000 2.443 150 V HA 0.300 4.419 4.120 -0.002 0.000 0.293 150 V C -1.202 174.569 176.094 -0.539 0.000 1.021 150 V CA -0.680 61.152 62.300 -0.779 0.000 0.848 150 V CB 0.507 31.859 31.823 -0.785 0.000 0.998 150 V HN 0.502 nan 8.190 nan 0.000 0.424 151 Y N 5.204 125.474 120.300 -0.050 0.000 2.383 151 Y HA 0.569 5.118 4.550 -0.001 0.000 0.344 151 Y C 0.372 176.252 175.900 -0.033 0.000 0.986 151 Y CA -0.350 57.742 58.100 -0.013 0.000 1.175 151 Y CB 0.870 39.330 38.460 -0.000 0.000 1.152 151 Y HN 0.449 nan 8.280 nan 0.000 0.511 152 I N 3.371 123.915 120.570 -0.044 0.000 2.437 152 I HA 0.459 4.628 4.170 -0.002 0.000 0.298 152 I C -0.148 175.937 176.117 -0.053 0.000 0.984 152 I CA -0.316 60.922 61.300 -0.102 0.000 1.214 152 I CB 1.786 39.603 38.000 -0.304 0.000 1.365 152 I HN 0.547 nan 8.210 nan 0.000 0.469 153 T N 3.812 118.356 114.554 -0.017 0.000 2.903 153 T HA 0.596 4.945 4.350 -0.002 0.000 0.299 153 T C -0.330 174.350 174.700 -0.032 0.000 1.093 153 T CA -0.577 61.526 62.100 0.004 0.000 1.002 153 T CB 1.899 70.780 68.868 0.022 0.000 1.127 153 T HN 0.654 nan 8.240 nan 0.000 0.488 154 A N 1.180 123.992 122.820 -0.015 0.000 2.371 154 A HA 0.525 4.844 4.320 -0.002 0.000 0.257 154 A C -0.007 177.543 177.584 -0.058 0.000 1.089 154 A CA -0.176 51.831 52.037 -0.050 0.000 0.794 154 A CB 0.143 19.140 19.000 -0.005 0.000 1.029 154 A HN 0.754 nan 8.150 nan 0.000 0.488 155 D N 1.578 121.921 120.400 -0.095 0.000 2.441 155 D HA 0.384 5.023 4.640 -0.002 0.000 0.287 155 D C 1.309 177.577 176.300 -0.055 0.000 1.198 155 D CA 0.316 54.274 54.000 -0.069 0.000 0.894 155 D CB 0.524 41.269 40.800 -0.091 0.000 1.070 155 D HN 0.606 nan 8.370 nan 0.000 0.499 156 K N 0.942 121.325 120.400 -0.028 0.000 2.074 156 K HA -0.266 4.053 4.320 -0.002 0.000 0.209 156 K C 2.065 178.662 176.600 -0.005 0.000 1.048 156 K CA 2.474 58.754 56.287 -0.011 0.000 0.926 156 K CB -1.479 31.022 32.500 0.000 0.000 0.713 156 K HN 0.493 nan 8.250 nan 0.000 0.444 157 Q N -0.562 119.235 119.800 -0.006 0.000 2.234 157 Q HA -0.031 4.308 4.340 -0.002 0.000 0.206 157 Q C 2.337 178.339 176.000 0.003 0.000 0.980 157 Q CA 2.654 58.458 55.803 0.001 0.000 0.869 157 Q CB -1.001 27.738 28.738 0.001 0.000 0.912 157 Q HN 0.928 nan 8.270 nan 0.000 0.436 158 K N 0.179 120.576 120.400 -0.006 0.000 2.387 158 K HA 0.379 4.698 4.320 -0.002 0.000 0.203 158 K C 0.660 177.265 176.600 0.008 0.000 1.030 158 K CA 0.421 56.709 56.287 0.001 0.000 1.099 158 K CB -0.345 32.150 32.500 -0.008 0.000 0.863 158 K HN 0.674 nan 8.250 nan 0.000 0.529 159 N N -0.882 117.821 118.700 0.006 0.000 2.735 159 N HA -0.147 4.592 4.740 -0.002 0.000 0.248 159 N C 0.307 175.835 175.510 0.031 0.000 1.083 159 N CA 1.283 54.354 53.050 0.034 0.000 0.703 159 N CB -1.430 37.096 38.487 0.066 0.000 1.005 159 N HN 0.841 nan 8.380 nan 0.000 0.550 160 G N -1.287 107.441 108.800 -0.119 0.000 3.039 160 G HA2 0.702 4.661 3.960 -0.002 0.000 0.202 160 G HA3 0.702 4.661 3.960 -0.002 0.000 0.202 160 G C -0.691 173.861 174.900 -0.581 0.000 1.151 160 G CA -0.132 44.698 45.100 -0.450 0.000 0.836 160 G HN 0.680 nan 8.290 nan 0.000 0.598 161 I N -2.184 117.965 120.570 -0.703 0.000 3.191 161 I HA 0.858 5.027 4.170 -0.002 0.000 0.313 161 I C -0.884 175.080 176.117 -0.254 0.000 1.193 161 I CA -1.255 59.762 61.300 -0.472 0.000 0.968 161 I CB 2.471 40.099 38.000 -0.621 0.000 1.262 161 I HN 0.789 nan 8.210 nan 0.000 0.456 162 K N 2.289 122.613 120.400 -0.126 0.000 2.480 162 K HA 1.010 5.329 4.320 -0.002 0.000 0.258 162 K C -1.543 175.081 176.600 0.039 0.000 0.990 162 K CA -0.975 55.303 56.287 -0.016 0.000 0.857 162 K CB 2.441 34.951 32.500 0.016 0.000 1.384 162 K HN 1.188 nan 8.250 nan 0.000 0.446 163 A N 1.422 124.313 122.820 0.118 0.000 2.604 163 A HA 0.526 4.845 4.320 -0.002 0.000 0.295 163 A C -1.921 175.795 177.584 0.220 0.000 1.067 163 A CA -0.949 51.199 52.037 0.185 0.000 0.683 163 A CB 1.483 20.618 19.000 0.224 0.000 1.281 163 A HN 0.952 nan 8.150 nan 0.000 0.407 164 N N -0.009 118.835 118.700 0.241 0.000 2.324 164 N HA 0.776 5.515 4.740 -0.002 0.000 0.285 164 N C -1.161 174.484 175.510 0.225 0.000 1.076 164 N CA -0.341 52.719 53.050 0.017 0.000 0.864 164 N CB 2.253 40.682 38.487 -0.096 0.000 1.632 164 N HN 1.023 nan 8.380 nan 0.000 0.478 165 F N -1.713 118.145 119.950 -0.153 0.000 2.741 165 F HA 0.579 5.105 4.527 -0.002 0.000 0.311 165 F C -1.423 174.257 175.800 -0.200 0.000 1.149 165 F CA -1.060 56.884 58.000 -0.093 0.000 0.930 165 F CB 1.203 40.152 39.000 -0.085 0.000 1.312 165 F HN 0.236 nan 8.300 nan 0.000 0.450 166 K N 2.173 122.527 120.400 -0.077 0.000 2.182 166 K HA 0.688 5.007 4.320 -0.002 0.000 0.262 166 K C -1.312 175.006 176.600 -0.469 0.000 0.957 166 K CA -0.830 55.309 56.287 -0.247 0.000 0.842 166 K CB 2.023 34.414 32.500 -0.181 0.000 1.099 166 K HN 0.460 nan 8.250 nan 0.000 0.438 167 I N 3.078 123.381 120.570 -0.445 0.000 2.465 167 I HA 0.333 4.503 4.170 -0.002 0.000 0.291 167 I C -0.258 175.636 176.117 -0.373 0.000 1.014 167 I CA -0.684 60.282 61.300 -0.556 0.000 1.093 167 I CB 1.699 39.487 38.000 -0.354 0.000 1.267 167 I HN 0.511 nan 8.210 nan 0.000 0.431 168 R N 5.315 125.726 120.500 -0.148 0.000 2.343 168 R HA 0.446 4.785 4.340 -0.002 0.000 0.320 168 R C -0.796 175.494 176.300 -0.016 0.000 0.956 168 R CA -0.739 55.353 56.100 -0.013 0.000 0.836 168 R CB 1.561 31.937 30.300 0.127 0.000 1.151 168 R HN 0.478 nan 8.270 nan 0.000 0.450 169 H N 2.151 121.324 119.070 0.171 0.000 2.519 169 H HA 0.167 4.722 4.556 -0.002 0.000 0.316 169 H C -0.224 175.180 175.328 0.127 0.000 1.065 169 H CA -0.606 55.538 56.048 0.160 0.000 1.264 169 H CB 1.116 30.985 29.762 0.177 0.000 1.413 169 H HN 0.508 nan 8.280 nan 0.000 0.465 170 N N 3.108 121.944 118.700 0.228 0.000 2.492 170 N HA 0.083 4.822 4.740 -0.002 0.000 0.262 170 N C 0.052 175.649 175.510 0.146 0.000 1.202 170 N CA -0.039 53.105 53.050 0.157 0.000 0.926 170 N CB 1.057 39.620 38.487 0.127 0.000 1.078 170 N HN 0.380 nan 8.380 nan 0.000 0.454 171 I N 1.310 121.949 120.570 0.115 0.000 2.566 171 I HA 0.015 4.184 4.170 -0.002 0.000 0.303 171 I C 1.755 177.918 176.117 0.077 0.000 0.983 171 I CA -0.480 60.876 61.300 0.092 0.000 1.235 171 I CB 1.437 39.485 38.000 0.080 0.000 1.386 171 I HN 0.674 nan 8.210 nan 0.000 0.494 172 E N 2.228 122.468 120.200 0.067 0.000 2.333 172 E HA -0.264 4.085 4.350 -0.002 0.000 0.200 172 E C 0.455 177.084 176.600 0.049 0.000 1.010 172 E CA 1.397 57.832 56.400 0.058 0.000 0.841 172 E CB -0.304 29.427 29.700 0.051 0.000 0.757 172 E HN 0.762 nan 8.360 nan 0.000 0.508 173 D N -0.549 119.879 120.400 0.047 0.000 2.340 173 D HA 0.112 4.751 4.640 -0.002 0.000 0.217 173 D C 1.331 177.656 176.300 0.040 0.000 1.081 173 D CA 0.442 54.466 54.000 0.039 0.000 0.842 173 D CB 0.534 41.355 40.800 0.035 0.000 0.934 173 D HN 0.323 nan 8.370 nan 0.000 0.511 174 G N -0.625 108.203 108.800 0.048 0.000 2.213 174 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.236 174 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.236 174 G C 0.468 175.398 174.900 0.050 0.000 0.991 174 G CA 0.307 45.435 45.100 0.047 0.000 0.629 174 G HN 0.597 nan 8.290 nan 0.000 0.517 175 S N -1.291 114.441 115.700 0.054 0.000 2.646 175 S HA 0.761 5.230 4.470 -0.002 0.000 0.273 175 S C 0.239 174.883 174.600 0.074 0.000 1.168 175 S CA 0.356 58.590 58.200 0.057 0.000 1.013 175 S CB 1.372 64.603 63.200 0.051 0.000 1.098 175 S HN 0.974 nan 8.310 nan 0.000 0.544 176 V N 1.948 121.909 119.914 0.079 0.000 2.789 176 V HA 0.468 4.587 4.120 -0.002 0.000 0.311 176 V C -1.019 175.144 176.094 0.115 0.000 1.073 176 V CA -0.723 61.638 62.300 0.102 0.000 0.921 176 V CB 1.786 33.662 31.823 0.089 0.000 1.009 176 V HN 0.820 nan 8.190 nan 0.000 0.426 177 Q N 3.304 123.203 119.800 0.166 0.000 2.372 177 Q HA 0.548 4.887 4.340 -0.002 0.000 0.259 177 Q C -1.118 175.012 176.000 0.216 0.000 0.993 177 Q CA -0.291 55.635 55.803 0.206 0.000 0.854 177 Q CB 1.404 30.300 28.738 0.264 0.000 1.231 177 Q HN 0.691 nan 8.270 nan 0.000 0.462 178 L N 3.222 124.528 121.223 0.138 0.000 2.371 178 L HA 0.738 5.077 4.340 -0.002 0.000 0.272 178 L C -0.973 175.918 176.870 0.036 0.000 1.124 178 L CA 0.251 55.125 54.840 0.057 0.000 0.816 178 L CB 1.131 43.200 42.059 0.018 0.000 1.129 178 L HN 0.722 nan 8.230 nan 0.000 0.448 179 A N 4.326 127.091 122.820 -0.091 0.000 2.545 179 A HA 0.419 4.738 4.320 -0.002 0.000 0.300 179 A C -1.034 176.432 177.584 -0.196 0.000 1.252 179 A CA -0.710 51.133 52.037 -0.324 0.000 0.753 179 A CB 0.009 18.805 19.000 -0.339 0.000 1.144 179 A HN 0.701 nan 8.150 nan 0.000 0.457 180 D N 2.231 122.524 120.400 -0.178 0.000 2.325 180 D HA 0.251 4.890 4.640 -0.002 0.000 0.251 180 D C -0.531 175.612 176.300 -0.262 0.000 1.196 180 D CA 0.683 54.594 54.000 -0.149 0.000 0.866 180 D CB 0.645 41.465 40.800 0.033 0.000 1.101 180 D HN 0.552 nan 8.370 nan 0.000 0.476 181 H N 1.576 120.195 119.070 -0.752 0.000 2.489 181 H HA 0.311 4.866 4.556 -0.002 0.000 0.322 181 H C -0.724 174.024 175.328 -0.966 0.000 1.091 181 H CA -0.129 55.398 56.048 -0.868 0.000 1.291 181 H CB 0.601 29.404 29.762 -1.597 0.000 1.436 181 H HN 0.301 nan 8.280 nan 0.000 0.480 182 Y N 1.217 121.443 120.300 -0.123 0.000 2.361 182 Y HA 0.324 4.873 4.550 -0.002 0.000 0.337 182 Y C -0.055 175.865 175.900 0.032 0.000 0.965 182 Y CA -0.685 57.412 58.100 -0.005 0.000 1.091 182 Y CB 1.802 40.295 38.460 0.055 0.000 1.182 182 Y HN 0.541 nan 8.280 nan 0.000 0.450 183 Q N 2.627 122.541 119.800 0.189 0.000 2.397 183 Q HA 0.625 4.964 4.340 -0.002 0.000 0.275 183 Q C -1.791 174.296 176.000 0.145 0.000 1.090 183 Q CA -0.904 55.013 55.803 0.190 0.000 0.809 183 Q CB 2.312 31.214 28.738 0.274 0.000 1.362 183 Q HN 0.780 nan 8.270 nan 0.000 0.431 184 Q N 1.924 121.795 119.800 0.117 0.000 2.289 184 Q HA 0.477 4.816 4.340 -0.002 0.000 0.270 184 Q C -1.708 174.323 176.000 0.053 0.000 1.038 184 Q CA -0.759 55.078 55.803 0.056 0.000 0.812 184 Q CB 2.240 31.010 28.738 0.053 0.000 1.300 184 Q HN 0.537 nan 8.270 nan 0.000 0.427 185 N N 0.656 119.326 118.700 -0.050 0.000 2.258 185 N HA 0.624 5.363 4.740 -0.002 0.000 0.299 185 N C -1.556 173.908 175.510 -0.077 0.000 1.047 185 N CA -0.493 52.542 53.050 -0.024 0.000 0.814 185 N CB 2.147 40.545 38.487 -0.148 0.000 1.413 185 N HN 0.555 nan 8.380 nan 0.000 0.478 186 T N -1.727 112.921 114.554 0.157 0.000 2.912 186 T HA 0.612 4.961 4.350 -0.002 0.000 0.299 186 T C -3.090 171.831 174.700 0.368 0.000 1.052 186 T CA -2.001 60.215 62.100 0.195 0.000 0.996 186 T CB 2.360 71.299 68.868 0.118 0.000 1.070 186 T HN 0.157 nan 8.240 nan 0.000 0.465 187 P HA 0.344 nan 4.420 nan 0.000 0.275 187 P C 0.415 177.826 177.300 0.185 0.000 1.228 187 P CA -0.543 62.729 63.100 0.286 0.000 0.786 187 P CB 1.260 33.084 31.700 0.207 0.000 0.927 188 I N 0.669 121.328 120.570 0.148 0.000 2.585 188 I HA 0.044 4.214 4.170 -0.002 0.000 0.254 188 I C 1.692 177.852 176.117 0.073 0.000 1.129 188 I CA 0.727 62.087 61.300 0.100 0.000 1.455 188 I CB -0.486 37.559 38.000 0.076 0.000 1.111 188 I HN 0.433 nan 8.210 nan 0.000 0.433 189 G N -0.229 108.610 108.800 0.065 0.000 2.580 189 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.278 189 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.278 189 G C -0.192 174.736 174.900 0.047 0.000 1.212 189 G CA -0.050 45.078 45.100 0.046 0.000 0.939 189 G HN 0.114 nan 8.290 nan 0.000 0.513 190 D N -1.494 118.926 120.400 0.034 0.000 2.369 190 D HA 0.195 4.834 4.640 -0.002 0.000 0.211 190 D C 1.463 177.778 176.300 0.025 0.000 1.077 190 D CA 0.239 54.258 54.000 0.032 0.000 0.842 190 D CB -0.086 40.729 40.800 0.026 0.000 0.947 190 D HN 0.483 nan 8.370 nan 0.000 0.509 191 G N 0.939 109.751 108.800 0.020 0.000 2.606 191 G HA2 0.360 4.319 3.960 -0.002 0.000 0.252 191 G HA3 0.360 4.319 3.960 -0.002 0.000 0.252 191 G C -2.071 172.835 174.900 0.010 0.000 1.206 191 G CA -0.890 44.216 45.100 0.010 0.000 0.861 191 G HN 0.084 nan 8.290 nan 0.000 0.561 192 P HA 0.259 nan 4.420 nan 0.000 0.269 192 P C -0.115 177.179 177.300 -0.010 0.000 1.209 192 P CA -0.059 63.042 63.100 0.003 0.000 0.776 192 P CB 1.288 32.985 31.700 -0.005 0.000 0.876 193 V N 0.174 120.091 119.914 0.005 0.000 3.126 193 V HA 0.538 4.657 4.120 -0.002 0.000 0.314 193 V C -0.299 175.799 176.094 0.007 0.000 1.138 193 V CA -1.328 60.959 62.300 -0.022 0.000 1.034 193 V CB 1.697 33.526 31.823 0.009 0.000 1.075 193 V HN 0.277 nan 8.190 nan 0.000 0.442 194 L N 2.382 123.594 121.223 -0.017 0.000 2.261 194 L HA 0.474 4.813 4.340 -0.002 0.000 0.289 194 L C -0.542 176.382 176.870 0.090 0.000 1.059 194 L CA -0.247 54.585 54.840 -0.013 0.000 0.816 194 L CB 0.922 42.918 42.059 -0.105 0.000 1.191 194 L HN 0.484 nan 8.230 nan 0.000 0.431 195 L N 6.494 127.760 121.223 0.072 0.000 2.260 195 L HA 0.422 4.761 4.340 -0.002 0.000 0.289 195 L C -1.819 175.112 176.870 0.102 0.000 1.057 195 L CA -1.685 53.199 54.840 0.072 0.000 0.811 195 L CB 0.896 42.980 42.059 0.042 0.000 1.184 195 L HN 0.394 nan 8.230 nan 0.000 0.429 196 P HA 0.223 nan 4.420 nan 0.000 0.279 196 P C -1.038 176.404 177.300 0.236 0.000 1.252 196 P CA -0.594 62.691 63.100 0.308 0.000 0.811 196 P CB 1.501 33.412 31.700 0.352 0.000 1.035 197 D N 0.767 121.275 120.400 0.180 0.000 2.383 197 D HA 0.144 4.783 4.640 -0.002 0.000 0.248 197 D C 0.259 176.610 176.300 0.086 0.000 1.170 197 D CA 0.025 54.044 54.000 0.032 0.000 0.977 197 D CB 0.229 40.958 40.800 -0.118 0.000 1.120 197 D HN 0.266 nan 8.370 nan 0.000 0.481 198 N N 1.542 120.291 118.700 0.081 0.000 2.412 198 N HA 0.057 4.796 4.740 -0.002 0.000 0.254 198 N C 0.143 175.768 175.510 0.191 0.000 1.232 198 N CA 0.570 53.692 53.050 0.120 0.000 0.880 198 N CB 0.199 38.738 38.487 0.087 0.000 1.076 198 N HN 0.470 nan 8.380 nan 0.000 0.458 199 H N -0.888 118.222 119.070 0.066 0.000 2.863 199 H HA 0.370 4.925 4.556 -0.002 0.000 0.274 199 H C -1.402 174.013 175.328 0.145 0.000 1.457 199 H CA -0.868 55.215 56.048 0.058 0.000 1.151 199 H CB 0.623 30.335 29.762 -0.082 0.000 1.844 199 H HN 0.534 nan 8.280 nan 0.000 0.562 200 Y N -0.330 119.906 120.300 -0.105 0.000 2.615 200 Y HA 0.707 5.256 4.550 -0.002 0.000 0.341 200 Y C -1.813 173.951 175.900 -0.228 0.000 1.089 200 Y CA -1.439 56.481 58.100 -0.301 0.000 1.049 200 Y CB 1.604 39.808 38.460 -0.427 0.000 1.296 200 Y HN 0.525 nan 8.280 nan 0.000 0.470 201 L N 2.714 123.833 121.223 -0.173 0.000 2.313 201 L HA 0.538 4.877 4.340 -0.002 0.000 0.283 201 L C -0.237 176.572 176.870 -0.102 0.000 1.013 201 L CA -0.930 53.787 54.840 -0.205 0.000 0.816 201 L CB 1.990 43.927 42.059 -0.204 0.000 1.236 201 L HN 0.806 nan 8.230 nan 0.000 0.419 202 S N 1.830 117.486 115.700 -0.073 0.000 2.422 202 S HA 0.545 5.014 4.470 -0.002 0.000 0.308 202 S C -0.370 174.217 174.600 -0.021 0.000 1.097 202 S CA -0.313 57.896 58.200 0.016 0.000 1.099 202 S CB 0.704 63.959 63.200 0.092 0.000 0.976 202 S HN 0.592 nan 8.310 nan 0.000 0.471 203 T N 5.282 119.815 114.554 -0.034 0.000 2.829 203 T HA 0.430 4.779 4.350 -0.002 0.000 0.280 203 T C -0.910 173.796 174.700 0.010 0.000 0.999 203 T CA -0.621 61.467 62.100 -0.020 0.000 0.983 203 T CB 1.483 70.305 68.868 -0.077 0.000 0.968 203 T HN 0.656 nan 8.240 nan 0.000 0.446 204 Q N 1.601 121.441 119.800 0.067 0.000 2.333 204 Q HA 0.602 4.941 4.340 -0.002 0.000 0.265 204 Q C -0.900 175.020 176.000 -0.133 0.000 0.989 204 Q CA -0.634 55.230 55.803 0.101 0.000 0.842 204 Q CB 1.680 30.624 28.738 0.345 0.000 1.262 204 Q HN 0.505 nan 8.270 nan 0.000 0.451 205 S N 1.476 116.819 115.700 -0.594 0.000 2.552 205 S HA 0.696 5.165 4.470 -0.002 0.000 0.314 205 S C -1.022 172.936 174.600 -1.070 0.000 1.099 205 S CA -0.711 57.135 58.200 -0.589 0.000 1.070 205 S CB 1.543 64.531 63.200 -0.353 0.000 0.998 205 S HN 0.647 nan 8.310 nan 0.000 0.474 206 A N 4.006 126.530 122.820 -0.493 0.000 2.287 206 A HA 0.753 5.072 4.320 -0.002 0.000 0.317 206 A C -0.654 176.867 177.584 -0.105 0.000 1.220 206 A CA -0.598 51.346 52.037 -0.155 0.000 0.835 206 A CB 0.424 19.569 19.000 0.241 0.000 1.180 206 A HN 0.817 nan 8.150 nan 0.000 0.500 207 L N 2.707 123.852 121.223 -0.130 0.000 2.309 207 L HA 0.668 5.007 4.340 -0.002 0.000 0.282 207 L C 0.519 177.373 176.870 -0.027 0.000 1.036 207 L CA -0.246 54.457 54.840 -0.228 0.000 0.806 207 L CB 1.841 43.483 42.059 -0.696 0.000 1.220 207 L HN 0.960 nan 8.230 nan 0.000 0.429 208 S N 2.131 117.902 115.700 0.118 0.000 2.776 208 S HA 0.692 5.161 4.470 -0.002 0.000 0.292 208 S C -1.285 173.434 174.600 0.199 0.000 1.187 208 S CA -1.119 57.217 58.200 0.228 0.000 0.834 208 S CB 2.571 65.844 63.200 0.121 0.000 1.199 208 S HN 0.325 nan 8.310 nan 0.000 0.514 209 K N 0.857 121.326 120.400 0.115 0.000 2.328 209 K HA 0.500 4.819 4.320 -0.002 0.000 0.246 209 K C -1.673 175.053 176.600 0.210 0.000 0.955 209 K CA -0.536 55.807 56.287 0.094 0.000 0.817 209 K CB 1.720 34.202 32.500 -0.031 0.000 1.208 209 K HN 0.793 nan 8.250 nan 0.000 0.432 210 D N 3.419 124.068 120.400 0.416 0.000 2.347 210 D HA 0.134 4.773 4.640 -0.002 0.000 0.235 210 D C -1.370 174.962 176.300 0.052 0.000 1.149 210 D CA -2.096 51.962 54.000 0.097 0.000 0.850 210 D CB 1.200 41.931 40.800 -0.115 0.000 1.061 210 D HN 0.094 nan 8.370 nan 0.000 0.487 211 P HA -0.128 nan 4.420 nan 0.000 0.220 211 P C 0.289 177.583 177.300 -0.011 0.000 1.144 211 P CA 0.791 63.901 63.100 0.017 0.000 0.800 211 P CB 0.474 32.181 31.700 0.012 0.000 0.772 212 N N -0.333 118.342 118.700 -0.042 0.000 2.230 212 N HA 0.036 4.775 4.740 -0.002 0.000 0.202 212 N C 0.172 175.625 175.510 -0.095 0.000 1.119 212 N CA 0.149 53.166 53.050 -0.055 0.000 0.851 212 N CB 0.346 38.803 38.487 -0.050 0.000 0.990 212 N HN 0.229 nan 8.380 nan 0.000 0.497 213 E N 1.226 121.329 120.200 -0.161 0.000 2.134 213 E HA 0.197 4.546 4.350 -0.002 0.000 0.278 213 E C 0.499 177.014 176.600 -0.141 0.000 0.959 213 E CA -0.282 55.954 56.400 -0.273 0.000 0.783 213 E CB 0.755 30.012 29.700 -0.738 0.000 1.095 213 E HN -0.255 nan 8.360 nan 0.000 0.399 214 K N 3.235 123.594 120.400 -0.068 0.000 2.352 214 K HA 0.184 4.503 4.320 -0.002 0.000 0.194 214 K C 0.189 176.819 176.600 0.049 0.000 1.038 214 K CA 0.166 56.456 56.287 0.004 0.000 1.023 214 K CB 0.224 32.723 32.500 -0.001 0.000 0.840 214 K HN 0.422 nan 8.250 nan 0.000 0.519 215 R N 1.540 122.066 120.500 0.043 0.000 2.615 215 R HA 0.061 4.400 4.340 -0.002 0.000 0.270 215 R C -0.007 176.444 176.300 0.251 0.000 1.081 215 R CA -0.471 55.696 56.100 0.112 0.000 1.154 215 R CB 0.323 30.677 30.300 0.089 0.000 1.063 215 R HN -0.067 nan 8.270 nan 0.000 0.519 216 D N 2.063 122.623 120.400 0.266 0.000 2.417 216 D HA 0.002 4.641 4.640 -0.002 0.000 0.250 216 D C -0.432 176.186 176.300 0.530 0.000 1.166 216 D CA 0.687 54.910 54.000 0.372 0.000 0.881 216 D CB 0.360 41.353 40.800 0.321 0.000 1.164 216 D HN 0.539 nan 8.370 nan 0.000 0.467 217 H N 1.388 120.547 119.070 0.147 0.000 2.918 217 H HA 0.534 5.090 4.556 -0.001 0.000 0.303 217 H C -1.575 173.220 175.328 -0.887 0.000 1.380 217 H CA -1.132 54.758 56.048 -0.264 0.000 1.134 217 H CB 0.999 30.687 29.762 -0.124 0.000 1.842 217 H HN 0.419 nan 8.280 nan 0.000 0.533 218 M N 2.098 121.146 119.600 -0.919 0.000 2.277 218 M HA 0.436 4.915 4.480 -0.002 0.000 0.282 218 M C -2.138 174.084 176.300 -0.129 0.000 1.074 218 M CA -0.712 54.190 55.300 -0.663 0.000 0.954 218 M CB 2.037 34.094 32.600 -0.904 0.000 1.672 218 M HN 0.378 nan 8.290 nan 0.000 0.471 219 V N 5.113 125.019 119.914 -0.013 0.000 2.427 219 V HA 0.622 4.741 4.120 -0.002 0.000 0.286 219 V C -0.946 175.159 176.094 0.018 0.000 1.034 219 V CA -0.687 61.630 62.300 0.028 0.000 0.893 219 V CB 1.607 33.461 31.823 0.052 0.000 0.982 219 V HN 0.762 nan 8.190 nan 0.000 0.452 220 L N 5.937 127.172 121.223 0.020 0.000 2.410 220 L HA 0.726 5.065 4.340 -0.002 0.000 0.270 220 L C -1.187 175.647 176.870 -0.060 0.000 0.983 220 L CA -0.474 54.366 54.840 0.001 0.000 0.822 220 L CB 1.765 43.889 42.059 0.107 0.000 1.285 220 L HN 0.612 nan 8.230 nan 0.000 0.409 221 L N 4.319 125.487 121.223 -0.092 0.000 2.343 221 L HA 0.653 4.992 4.340 -0.002 0.000 0.278 221 L C -0.964 175.763 176.870 -0.238 0.000 0.996 221 L CA 0.227 54.967 54.840 -0.167 0.000 0.831 221 L CB 1.498 43.516 42.059 -0.068 0.000 1.232 221 L HN 0.743 nan 8.230 nan 0.000 0.413 222 E N 4.052 124.015 120.200 -0.395 0.000 2.343 222 E HA 0.574 4.923 4.350 -0.002 0.000 0.270 222 E C -1.738 174.508 176.600 -0.590 0.000 0.895 222 E CA -0.553 55.644 56.400 -0.338 0.000 0.767 222 E CB 2.320 31.912 29.700 -0.180 0.000 1.248 222 E HN 0.420 nan 8.360 nan 0.000 0.440 223 F N 0.839 120.791 119.950 0.002 0.000 2.539 223 F HA 0.436 4.962 4.527 -0.002 0.000 0.318 223 F C -0.684 175.118 175.800 0.004 0.000 1.135 223 F CA -0.826 57.190 58.000 0.026 0.000 0.915 223 F CB 1.707 40.735 39.000 0.046 0.000 1.176 223 F HN 0.085 nan 8.300 nan 0.000 0.440 224 V N 1.866 121.868 119.914 0.147 0.000 2.638 224 V HA 0.720 4.839 4.120 -0.002 0.000 0.306 224 V C -0.537 175.566 176.094 0.016 0.000 1.052 224 V CA -0.613 61.715 62.300 0.046 0.000 0.885 224 V CB 2.122 33.938 31.823 -0.012 0.000 0.999 224 V HN 0.778 nan 8.190 nan 0.000 0.424 225 T N 3.114 117.637 114.554 -0.051 0.000 2.916 225 T HA 0.756 5.105 4.350 -0.002 0.000 0.298 225 T C -0.321 174.218 174.700 -0.268 0.000 1.031 225 T CA 0.086 62.112 62.100 -0.122 0.000 0.993 225 T CB 1.505 70.333 68.868 -0.066 0.000 1.045 225 T HN 1.126 nan 8.240 nan 0.000 0.454 226 A N 2.798 125.352 122.820 -0.442 0.000 2.340 226 A HA 0.935 5.254 4.320 -0.002 0.000 0.268 226 A C 0.396 177.679 177.584 -0.502 0.000 1.100 226 A CA 0.100 51.767 52.037 -0.616 0.000 0.803 226 A CB 0.198 18.424 19.000 -1.291 0.000 1.043 226 A HN 1.546 nan 8.150 nan 0.000 0.488 227 A N -0.454 122.000 122.820 -0.611 0.000 2.493 227 A HA 0.783 5.102 4.320 -0.002 0.000 0.300 227 A C 0.544 177.791 177.584 -0.561 0.000 1.152 227 A CA 0.016 51.714 52.037 -0.565 0.000 0.643 227 A CB -0.001 18.630 19.000 -0.615 0.000 1.316 227 A HN 2.617 nan 8.150 nan 0.000 0.469 228 G N -1.447 107.226 108.800 -0.212 0.000 2.201 228 G HA2 -0.087 3.872 3.960 -0.002 0.000 0.212 228 G HA3 -0.087 3.872 3.960 -0.002 0.000 0.212 228 G C 0.123 175.075 174.900 0.086 0.000 0.994 228 G CA 0.321 45.471 45.100 0.084 0.000 0.644 228 G HN 1.035 nan 8.290 nan 0.000 0.508 229 I N 0.000 120.596 120.570 0.043 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 229 I CA 0.000 61.344 61.300 0.073 0.000 1.566 229 I CB 0.000 37.971 38.000 -0.049 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494