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 1v6z_1_B DATA FIRST_RESID 4 DATA SEQUENCE HRAFSPGLTG VLPLRETRHL VEVLRARVGD RFTVFDGERE ALAEVVDLGP DATA SEQUENCE PLRYRVLEER RPEREVGVEV VLYVALLKGD KLAEVVRAAT ELGATRIQPL DATA SEQUENCE VTRHSVPKEX GEGKLRRLRA VALEAAKQSG RVVVPEVLPP IPLKAVPQVA DATA SEQUENCE QGLVAHVGAT ARVREVLDPE KPLALAVGPE GGFAEEEVAL LEARGFTPVS DATA SEQUENCE LGRRILRAET AALALLALCT AGEGR 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.469 175.328 0.235 0.000 0.993 4 H CA 0.000 56.132 56.048 0.141 0.000 1.023 4 H CB 0.000 29.811 29.762 0.081 0.000 1.292 5 R N 1.521 122.259 120.500 0.397 0.000 2.288 5 R HA 0.691 5.031 4.340 -0.000 0.000 0.326 5 R C -0.469 176.218 176.300 0.646 0.000 0.959 5 R CA -0.664 55.742 56.100 0.511 0.000 0.834 5 R CB 1.686 32.194 30.300 0.348 0.000 1.157 5 R HN 0.527 nan 8.270 nan 0.000 0.470 6 A N 3.573 126.675 122.820 0.470 0.000 2.303 6 A HA 0.365 4.685 4.320 -0.000 0.000 0.320 6 A C -0.831 176.565 177.584 -0.312 0.000 1.192 6 A CA -0.630 51.506 52.037 0.166 0.000 0.821 6 A CB 0.482 19.492 19.000 0.017 0.000 1.188 6 A HN 0.696 nan 8.150 nan 0.000 0.492 7 F N 3.308 122.878 119.950 -0.634 0.000 2.541 7 F HA 0.418 4.945 4.527 -0.000 0.000 0.378 7 F C 0.574 176.132 175.800 -0.405 0.000 1.068 7 F CA 0.536 57.986 58.000 -0.917 0.000 1.199 7 F CB 0.659 39.393 39.000 -0.443 0.000 1.091 7 F HN 0.369 nan 8.300 nan 0.000 0.555 8 S N 7.970 123.107 115.700 -0.939 0.000 2.721 8 S HA 0.438 4.908 4.470 -0.000 0.000 0.264 8 S C -2.831 171.392 174.600 -0.629 0.000 1.161 8 S CA -1.515 56.323 58.200 -0.603 0.000 1.113 8 S CB 0.713 63.813 63.200 -0.166 0.000 1.079 8 S HN 0.384 nan 8.310 nan 0.000 0.479 9 P HA 0.205 nan 4.420 nan 0.000 0.256 9 P C 0.938 178.132 177.300 -0.176 0.000 1.189 9 P CA 1.258 64.113 63.100 -0.408 0.000 0.808 9 P CB 0.073 31.605 31.700 -0.280 0.000 0.793 10 G N 3.507 112.241 108.800 -0.110 0.000 2.179 10 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 10 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 10 G C 0.429 175.324 174.900 -0.008 0.000 0.977 10 G CA -0.079 44.997 45.100 -0.040 0.000 0.641 10 G HN 0.570 nan 8.290 nan 0.000 0.533 11 L N -0.677 120.553 121.223 0.011 0.000 3.677 11 L HA -0.256 4.084 4.340 -0.000 0.000 0.464 11 L C 2.026 178.957 176.870 0.101 0.000 1.278 11 L CA 1.259 56.184 54.840 0.142 0.000 0.806 11 L CB -2.740 39.382 42.059 0.104 0.000 1.610 11 L HN 0.822 nan 8.230 nan 0.000 0.867 12 T N -4.148 110.416 114.554 0.016 0.000 2.995 12 T HA 0.252 4.602 4.350 -0.000 0.000 0.269 12 T C 1.654 176.210 174.700 -0.241 0.000 1.091 12 T CA 1.290 63.340 62.100 -0.084 0.000 1.128 12 T CB 0.758 69.578 68.868 -0.081 0.000 0.891 12 T HN 1.183 nan 8.240 nan 0.000 0.492 13 G N -0.025 108.437 108.800 -0.564 0.000 2.316 13 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.203 13 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.203 13 G C 0.037 174.322 174.900 -1.026 0.000 0.999 13 G CA -0.098 44.314 45.100 -1.147 0.000 0.649 13 G HN 0.996 nan 8.290 nan 0.000 0.489 14 V N 1.621 121.272 119.914 -0.439 0.000 2.513 14 V HA 0.851 4.970 4.120 -0.000 0.000 0.299 14 V C -0.214 175.907 176.094 0.044 0.000 1.035 14 V CA -1.006 61.203 62.300 -0.153 0.000 0.889 14 V CB 1.578 33.342 31.823 -0.098 0.000 0.988 14 V HN 0.563 nan 8.190 nan 0.000 0.440 15 L N 9.172 130.472 121.223 0.129 0.000 2.307 15 L HA 0.670 5.010 4.340 -0.000 0.000 0.282 15 L C -2.242 174.646 176.870 0.030 0.000 1.051 15 L CA -1.645 53.271 54.840 0.126 0.000 0.804 15 L CB 1.457 43.585 42.059 0.115 0.000 1.197 15 L HN 0.519 nan 8.230 nan 0.000 0.431 16 P HA -0.040 nan 4.420 nan 0.000 0.269 16 P C 0.505 177.813 177.300 0.012 0.000 1.217 16 P CA -0.259 62.842 63.100 0.002 0.000 0.783 16 P CB 0.471 32.174 31.700 0.005 0.000 0.898 17 L N 2.885 124.116 121.223 0.014 0.000 1.971 17 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 17 L C 2.452 179.334 176.870 0.020 0.000 1.072 17 L CA 1.975 56.822 54.840 0.012 0.000 0.758 17 L CB -0.989 41.077 42.059 0.012 0.000 0.889 17 L HN 0.328 nan 8.230 nan 0.000 0.433 18 R N -0.730 119.788 120.500 0.030 0.000 2.094 18 R HA -0.243 4.097 4.340 -0.000 0.000 0.239 18 R C 2.092 178.425 176.300 0.056 0.000 1.137 18 R CA 2.053 58.175 56.100 0.037 0.000 0.943 18 R CB -0.276 30.046 30.300 0.037 0.000 0.850 18 R HN 0.401 nan 8.270 nan 0.000 0.433 19 E N -0.208 120.027 120.200 0.058 0.000 2.097 19 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 19 E C 1.978 178.593 176.600 0.025 0.000 1.000 19 E CA 2.081 58.522 56.400 0.068 0.000 0.804 19 E CB -0.464 29.256 29.700 0.034 0.000 0.740 19 E HN 0.398 nan 8.360 nan 0.000 0.454 20 T N 0.510 115.060 114.554 -0.007 0.000 2.708 20 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 20 T C 1.800 176.475 174.700 -0.041 0.000 1.037 20 T CA 1.543 63.617 62.100 -0.043 0.000 1.146 20 T CB -0.189 68.663 68.868 -0.026 0.000 0.865 20 T HN 0.145 nan 8.240 nan 0.000 0.435 21 R N 0.031 120.529 120.500 -0.003 0.000 2.096 21 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 21 R C 2.432 178.736 176.300 0.007 0.000 1.127 21 R CA 1.527 57.627 56.100 -0.001 0.000 0.968 21 R CB -0.506 29.804 30.300 0.018 0.000 0.861 21 R HN 0.494 nan 8.270 nan 0.000 0.440 22 H N 1.451 120.485 119.070 -0.061 0.000 2.422 22 H HA -0.097 4.459 4.556 -0.000 0.000 0.298 22 H C 1.697 176.954 175.328 -0.119 0.000 1.098 22 H CA 1.877 57.884 56.048 -0.069 0.000 1.315 22 H CB 0.070 29.804 29.762 -0.047 0.000 1.382 22 H HN 0.314 nan 8.280 nan 0.000 0.523 23 L N -2.812 118.193 121.223 -0.363 0.000 2.642 23 L HA 0.284 4.624 4.340 -0.000 0.000 0.233 23 L C 1.303 177.991 176.870 -0.304 0.000 1.077 23 L CA 0.258 54.803 54.840 -0.492 0.000 0.879 23 L CB 0.109 41.862 42.059 -0.510 0.000 1.151 23 L HN 0.043 nan 8.230 nan 0.000 0.495 24 V N 0.717 120.514 119.914 -0.195 0.000 2.878 24 V HA 0.056 4.176 4.120 -0.000 0.000 0.250 24 V C 2.020 178.056 176.094 -0.097 0.000 1.075 24 V CA 1.494 63.716 62.300 -0.130 0.000 1.096 24 V CB 0.159 31.927 31.823 -0.092 0.000 0.724 24 V HN 0.459 nan 8.190 nan 0.000 0.467 25 E N -0.546 119.598 120.200 -0.093 0.000 2.288 25 E HA 0.033 4.382 4.350 -0.000 0.000 0.200 25 E C 2.086 178.645 176.600 -0.068 0.000 0.880 25 E CA 0.570 56.932 56.400 -0.062 0.000 0.971 25 E CB 0.285 29.964 29.700 -0.035 0.000 0.954 25 E HN 0.330 nan 8.360 nan 0.000 0.489 26 V N 1.488 121.350 119.914 -0.087 0.000 2.488 26 V HA -0.088 4.032 4.120 -0.000 0.000 0.246 26 V C 1.923 177.937 176.094 -0.134 0.000 1.046 26 V CA 1.280 63.532 62.300 -0.080 0.000 1.053 26 V CB -0.092 31.711 31.823 -0.032 0.000 0.679 26 V HN 0.209 nan 8.190 nan 0.000 0.458 27 L N -1.203 119.873 121.223 -0.244 0.000 2.731 27 L HA 0.350 4.690 4.340 -0.000 0.000 0.240 27 L C 0.208 176.962 176.870 -0.193 0.000 1.120 27 L CA -0.233 54.441 54.840 -0.276 0.000 0.913 27 L CB 0.155 41.855 42.059 -0.598 0.000 1.213 27 L HN 0.223 nan 8.230 nan 0.000 0.515 28 R N 0.947 121.353 120.500 -0.157 0.000 1.972 28 R HA -0.118 4.222 4.340 -0.000 0.000 0.357 28 R C -0.438 175.803 176.300 -0.098 0.000 1.200 28 R CA 0.534 56.574 56.100 -0.100 0.000 1.089 28 R CB -1.213 29.054 30.300 -0.054 0.000 3.139 28 R HN 0.291 nan 8.270 nan 0.000 0.492 29 A N 4.273 127.031 122.820 -0.104 0.000 2.332 29 A HA 0.589 4.909 4.320 -0.000 0.000 0.300 29 A C 0.044 177.604 177.584 -0.040 0.000 1.153 29 A CA -0.812 51.176 52.037 -0.081 0.000 0.764 29 A CB 1.009 19.917 19.000 -0.153 0.000 1.174 29 A HN 0.554 nan 8.150 nan 0.000 0.467 30 R N 1.006 121.503 120.500 -0.005 0.000 2.553 30 R HA 0.551 4.891 4.340 -0.000 0.000 0.263 30 R C -0.178 176.140 176.300 0.031 0.000 1.066 30 R CA -0.720 55.386 56.100 0.009 0.000 1.135 30 R CB 1.085 31.394 30.300 0.015 0.000 1.148 30 R HN 0.502 nan 8.270 nan 0.000 0.558 31 V N 1.023 120.957 119.914 0.033 0.000 2.963 31 V HA 0.113 4.233 4.120 -0.000 0.000 0.306 31 V C 1.470 177.601 176.094 0.060 0.000 1.077 31 V CA 1.648 63.979 62.300 0.051 0.000 1.124 31 V CB 0.961 32.808 31.823 0.039 0.000 0.987 31 V HN 1.122 nan 8.190 nan 0.000 0.487 32 G N 2.469 111.317 108.800 0.080 0.000 2.284 32 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.247 32 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.247 32 G C 0.063 175.017 174.900 0.090 0.000 1.012 32 G CA 0.159 45.304 45.100 0.074 0.000 0.618 32 G HN 0.688 nan 8.290 nan 0.000 0.521 33 D N 1.376 121.841 120.400 0.109 0.000 2.424 33 D HA 0.332 4.972 4.640 -0.000 0.000 0.244 33 D C 0.951 177.370 176.300 0.199 0.000 1.134 33 D CA 0.253 54.332 54.000 0.131 0.000 0.881 33 D CB 0.572 41.447 40.800 0.125 0.000 1.191 33 D HN 0.396 nan 8.370 nan 0.000 0.445 34 R N 1.688 122.281 120.500 0.155 0.000 2.404 34 R HA 0.539 4.879 4.340 -0.000 0.000 0.291 34 R C -0.176 176.251 176.300 0.211 0.000 1.025 34 R CA -0.569 55.603 56.100 0.120 0.000 0.991 34 R CB 0.930 31.250 30.300 0.032 0.000 1.053 34 R HN 0.415 nan 8.270 nan 0.000 0.479 35 F N -2.361 117.595 119.950 0.010 0.000 2.711 35 F HA 0.464 4.990 4.527 -0.000 0.000 0.313 35 F C -1.003 174.790 175.800 -0.012 0.000 1.141 35 F CA -1.109 56.904 58.000 0.021 0.000 0.941 35 F CB 1.395 40.418 39.000 0.039 0.000 1.349 35 F HN 0.158 nan 8.300 nan 0.000 0.464 36 T N 2.452 117.073 114.554 0.111 0.000 2.845 36 T HA 0.590 4.940 4.350 -0.000 0.000 0.288 36 T C -0.373 174.401 174.700 0.124 0.000 0.980 36 T CA -0.476 61.636 62.100 0.019 0.000 1.071 36 T CB 1.257 70.205 68.868 0.133 0.000 0.941 36 T HN 0.806 nan 8.240 nan 0.000 0.487 37 V N 1.693 121.565 119.914 -0.071 0.000 2.667 37 V HA 0.999 5.118 4.120 -0.000 0.000 0.308 37 V C -0.789 175.389 176.094 0.140 0.000 1.048 37 V CA -1.223 61.043 62.300 -0.057 0.000 0.928 37 V CB 1.028 32.654 31.823 -0.328 0.000 1.004 37 V HN 0.867 nan 8.190 nan 0.000 0.444 38 F N 1.141 121.114 119.950 0.038 0.000 2.725 38 F HA 0.795 5.322 4.527 -0.000 0.000 0.309 38 F C -0.928 174.951 175.800 0.131 0.000 1.132 38 F CA -0.706 57.343 58.000 0.080 0.000 0.957 38 F CB 1.534 40.601 39.000 0.111 0.000 1.286 38 F HN 0.584 nan 8.300 nan 0.000 0.440 39 D N -0.617 119.956 120.400 0.288 0.000 2.615 39 D HA 0.450 5.090 4.640 -0.000 0.000 0.274 39 D C 1.144 177.691 176.300 0.411 0.000 1.512 39 D CA 0.160 54.336 54.000 0.293 0.000 0.803 39 D CB 0.792 41.589 40.800 -0.006 0.000 1.182 39 D HN 1.402 nan 8.370 nan 0.000 0.473 40 G N 0.905 109.963 108.800 0.429 0.000 2.579 40 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.222 40 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.222 40 G C 1.196 176.195 174.900 0.165 0.000 1.201 40 G CA 0.375 45.633 45.100 0.263 0.000 0.710 40 G HN 0.264 nan 8.290 nan 0.000 0.516 41 E N 1.148 121.437 120.200 0.148 0.000 2.072 41 E HA 0.068 4.418 4.350 -0.000 0.000 0.190 41 E C 1.607 178.260 176.600 0.089 0.000 0.982 41 E CA 1.125 57.583 56.400 0.097 0.000 0.803 41 E CB 0.072 29.819 29.700 0.079 0.000 0.755 41 E HN 0.697 nan 8.360 nan 0.000 0.453 42 R N -0.745 119.820 120.500 0.109 0.000 2.869 42 R HA 0.537 4.877 4.340 -0.000 0.000 0.263 42 R C -0.455 175.924 176.300 0.131 0.000 1.066 42 R CA -0.602 55.554 56.100 0.092 0.000 0.960 42 R CB 1.977 32.315 30.300 0.064 0.000 1.221 42 R HN -0.114 nan 8.270 nan 0.000 0.474 43 E N 0.122 120.379 120.200 0.096 0.000 2.372 43 E HA 0.714 5.064 4.350 -0.000 0.000 0.279 43 E C -2.047 174.579 176.600 0.044 0.000 0.946 43 E CA -0.772 55.691 56.400 0.106 0.000 0.769 43 E CB 2.204 31.959 29.700 0.091 0.000 1.230 43 E HN 0.685 nan 8.360 nan 0.000 0.442 44 A N 2.378 125.207 122.820 0.015 0.000 2.567 44 A HA 0.478 4.798 4.320 -0.000 0.000 0.291 44 A C -2.095 175.426 177.584 -0.105 0.000 1.048 44 A CA -0.788 51.228 52.037 -0.035 0.000 0.661 44 A CB 0.981 19.962 19.000 -0.032 0.000 1.288 44 A HN 0.492 nan 8.150 nan 0.000 0.424 45 L N 1.100 122.257 121.223 -0.110 0.000 2.349 45 L HA 0.789 5.129 4.340 -0.000 0.000 0.275 45 L C 0.319 177.040 176.870 -0.248 0.000 1.115 45 L CA 0.965 55.706 54.840 -0.165 0.000 0.820 45 L CB 1.013 43.015 42.059 -0.094 0.000 1.135 45 L HN 1.590 nan 8.230 nan 0.000 0.445 46 A N 4.246 126.796 122.820 -0.450 0.000 2.566 46 A HA 0.714 5.034 4.320 -0.000 0.000 0.292 46 A C -1.282 176.061 177.584 -0.403 0.000 1.112 46 A CA -0.643 51.101 52.037 -0.488 0.000 0.707 46 A CB 1.251 19.724 19.000 -0.880 0.000 1.302 46 A HN 0.709 nan 8.150 nan 0.000 0.409 47 E N 0.379 120.520 120.200 -0.099 0.000 2.238 47 E HA 0.551 4.901 4.350 -0.000 0.000 0.267 47 E C -1.366 175.399 176.600 0.275 0.000 0.887 47 E CA -0.680 55.769 56.400 0.081 0.000 0.769 47 E CB 1.912 31.651 29.700 0.066 0.000 1.187 47 E HN 0.430 nan 8.360 nan 0.000 0.416 48 V N 5.137 125.249 119.914 0.330 0.000 2.446 48 V HA -0.012 4.108 4.120 -0.000 0.000 0.276 48 V C 0.979 177.182 176.094 0.182 0.000 1.030 48 V CA 0.144 62.628 62.300 0.308 0.000 1.033 48 V CB 0.807 32.750 31.823 0.201 0.000 0.993 48 V HN 0.667 nan 8.190 nan 0.000 0.477 49 V N 2.873 122.887 119.914 0.168 0.000 2.581 49 V HA 0.147 4.267 4.120 -0.000 0.000 0.240 49 V C 0.693 176.823 176.094 0.061 0.000 1.054 49 V CA 1.091 63.446 62.300 0.092 0.000 1.076 49 V CB 0.148 32.010 31.823 0.065 0.000 0.748 49 V HN 0.921 nan 8.190 nan 0.000 0.474 50 D N -0.687 119.748 120.400 0.059 0.000 2.738 50 D HA 0.333 4.973 4.640 -0.000 0.000 0.237 50 D C 0.159 176.478 176.300 0.032 0.000 1.123 50 D CA -0.412 53.608 54.000 0.033 0.000 0.856 50 D CB 2.535 43.343 40.800 0.015 0.000 1.552 50 D HN 0.034 nan 8.370 nan 0.000 0.480 51 L N 2.607 123.839 121.223 0.016 0.000 2.591 51 L HA 0.219 4.559 4.340 -0.000 0.000 0.228 51 L C 1.753 178.620 176.870 -0.005 0.000 1.133 51 L CA 0.369 55.211 54.840 0.002 0.000 0.880 51 L CB -0.640 41.417 42.059 -0.004 0.000 1.033 51 L HN 0.713 nan 8.230 nan 0.000 0.450 52 G N 1.559 110.358 108.800 -0.000 0.000 2.611 52 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.301 52 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.301 52 G C -1.900 172.996 174.900 -0.007 0.000 1.233 52 G CA 0.002 45.099 45.100 -0.005 0.000 0.993 52 G HN 0.305 nan 8.290 nan 0.000 0.553 53 P HA 0.481 nan 4.420 nan 0.000 0.284 53 P C -2.367 174.928 177.300 -0.007 0.000 1.258 53 P CA -1.025 62.069 63.100 -0.008 0.000 0.824 53 P CB 0.988 32.683 31.700 -0.009 0.000 1.038 54 P HA 0.251 nan 4.420 nan 0.000 0.279 54 P C -0.204 177.095 177.300 -0.000 0.000 1.239 54 P CA -0.534 62.564 63.100 -0.005 0.000 0.789 54 P CB 0.973 32.669 31.700 -0.005 0.000 0.933 55 L N 3.316 124.542 121.223 0.006 0.000 2.490 55 L HA 0.123 4.463 4.340 -0.000 0.000 0.274 55 L C 0.495 177.406 176.870 0.067 0.000 1.201 55 L CA -0.013 54.841 54.840 0.024 0.000 0.869 55 L CB 0.218 42.275 42.059 -0.004 0.000 1.123 55 L HN 0.391 nan 8.230 nan 0.000 0.484 56 R N 3.993 124.530 120.500 0.061 0.000 2.668 56 R HA 0.581 4.921 4.340 -0.000 0.000 0.279 56 R C -1.436 174.958 176.300 0.156 0.000 0.976 56 R CA -0.519 55.592 56.100 0.019 0.000 0.978 56 R CB 1.785 32.065 30.300 -0.034 0.000 1.133 56 R HN 0.683 nan 8.270 nan 0.000 0.484 57 Y N -1.792 118.571 120.300 0.105 0.000 2.705 57 Y HA 0.580 5.130 4.550 -0.000 0.000 0.332 57 Y C -1.404 174.527 175.900 0.052 0.000 1.221 57 Y CA -1.473 56.710 58.100 0.139 0.000 1.059 57 Y CB 1.314 39.963 38.460 0.315 0.000 1.298 57 Y HN 0.472 nan 8.280 nan 0.000 0.459 58 R N 1.099 121.774 120.500 0.291 0.000 2.686 58 R HA 0.755 5.095 4.340 -0.000 0.000 0.286 58 R C -1.959 174.445 176.300 0.173 0.000 0.969 58 R CA -0.989 55.198 56.100 0.144 0.000 0.898 58 R CB 2.237 32.573 30.300 0.059 0.000 1.183 58 R HN 0.736 nan 8.270 nan 0.000 0.456 59 V N 6.593 126.580 119.914 0.122 0.000 2.427 59 V HA 0.090 4.210 4.120 -0.000 0.000 0.268 59 V C 1.139 177.240 176.094 0.013 0.000 1.046 59 V CA 0.081 62.418 62.300 0.062 0.000 0.970 59 V CB 1.078 32.939 31.823 0.063 0.000 1.001 59 V HN 0.785 nan 8.190 nan 0.000 0.476 60 L N 3.015 124.226 121.223 -0.020 0.000 2.316 60 L HA 0.411 4.751 4.340 -0.000 0.000 0.207 60 L C 0.866 177.724 176.870 -0.020 0.000 1.070 60 L CA 0.598 55.426 54.840 -0.020 0.000 0.820 60 L CB 0.297 42.337 42.059 -0.032 0.000 0.992 60 L HN 0.692 nan 8.230 nan 0.000 0.466 61 E N 0.340 120.522 120.200 -0.029 0.000 2.397 61 E HA 0.186 4.536 4.350 -0.000 0.000 0.293 61 E C -1.212 175.375 176.600 -0.021 0.000 0.930 61 E CA -0.359 56.029 56.400 -0.021 0.000 0.793 61 E CB 1.602 31.289 29.700 -0.022 0.000 1.259 61 E HN 0.077 nan 8.360 nan 0.000 0.406 62 E N 3.177 123.372 120.200 -0.009 0.000 2.349 62 E HA 0.445 4.795 4.350 -0.000 0.000 0.265 62 E C -0.184 176.415 176.600 -0.003 0.000 1.064 62 E CA -0.429 55.969 56.400 -0.002 0.000 0.886 62 E CB 1.253 30.956 29.700 0.006 0.000 1.036 62 E HN 0.451 nan 8.360 nan 0.000 0.413 63 R N 0.796 121.297 120.500 0.002 0.000 2.663 63 R HA 0.437 4.777 4.340 -0.000 0.000 0.267 63 R C -1.007 175.297 176.300 0.006 0.000 1.038 63 R CA -1.028 55.073 56.100 0.001 0.000 0.886 63 R CB 1.087 31.384 30.300 -0.005 0.000 1.249 63 R HN 0.293 nan 8.270 nan 0.000 0.463 64 R N 1.688 122.191 120.500 0.004 0.000 2.401 64 R HA 0.200 4.539 4.340 -0.000 0.000 0.299 64 R C -2.074 174.227 176.300 0.001 0.000 1.064 64 R CA -1.331 54.771 56.100 0.005 0.000 1.000 64 R CB 0.268 30.569 30.300 0.002 0.000 0.973 64 R HN 0.411 nan 8.270 nan 0.000 0.438 65 P HA -0.064 nan 4.420 nan 0.000 0.265 65 P C -0.648 176.643 177.300 -0.014 0.000 1.193 65 P CA 0.246 63.341 63.100 -0.007 0.000 0.765 65 P CB 0.564 32.262 31.700 -0.005 0.000 0.823 66 E N 3.011 123.198 120.200 -0.022 0.000 2.354 66 E HA 0.079 4.429 4.350 -0.000 0.000 0.269 66 E C 0.961 177.546 176.600 -0.026 0.000 1.036 66 E CA 0.025 56.412 56.400 -0.022 0.000 0.876 66 E CB 0.761 30.447 29.700 -0.024 0.000 1.009 66 E HN 0.302 nan 8.360 nan 0.000 0.416 67 R N 1.123 121.611 120.500 -0.020 0.000 2.373 67 R HA 0.121 4.461 4.340 -0.000 0.000 0.221 67 R C 0.031 176.320 176.300 -0.019 0.000 0.893 67 R CA -0.042 56.046 56.100 -0.020 0.000 1.049 67 R CB 0.568 30.860 30.300 -0.014 0.000 1.119 67 R HN 0.406 nan 8.270 nan 0.000 0.535 68 E N 1.120 121.310 120.200 -0.018 0.000 2.373 68 E HA 0.046 4.396 4.350 -0.000 0.000 0.263 68 E C 1.440 178.029 176.600 -0.017 0.000 1.073 68 E CA -0.154 56.236 56.400 -0.016 0.000 0.894 68 E CB 1.550 31.242 29.700 -0.014 0.000 1.008 68 E HN -0.279 nan 8.360 nan 0.000 0.420 69 V N 1.403 121.308 119.914 -0.014 0.000 2.343 69 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 69 V C 1.550 177.635 176.094 -0.014 0.000 1.051 69 V CA 2.433 64.725 62.300 -0.014 0.000 1.036 69 V CB -0.697 31.121 31.823 -0.009 0.000 0.654 69 V HN 0.982 nan 8.190 nan 0.000 0.451 70 G N -0.724 108.069 108.800 -0.013 0.000 2.380 70 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.197 70 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.197 70 G C 0.169 175.063 174.900 -0.010 0.000 1.001 70 G CA 0.256 45.349 45.100 -0.012 0.000 0.668 70 G HN 1.222 nan 8.290 nan 0.000 0.483 71 V N -2.770 117.139 119.914 -0.008 0.000 3.160 71 V HA 0.893 5.013 4.120 -0.000 0.000 0.310 71 V C -0.435 175.656 176.094 -0.004 0.000 1.181 71 V CA -1.438 60.858 62.300 -0.006 0.000 1.047 71 V CB 1.947 33.766 31.823 -0.006 0.000 1.068 71 V HN 0.078 nan 8.190 nan 0.000 0.441 72 E N 0.941 121.140 120.200 -0.002 0.000 2.384 72 E HA 0.430 4.780 4.350 -0.000 0.000 0.266 72 E C -0.908 175.695 176.600 0.005 0.000 1.012 72 E CA 0.071 56.471 56.400 -0.000 0.000 0.901 72 E CB 1.579 31.281 29.700 0.004 0.000 0.967 72 E HN 0.643 nan 8.360 nan 0.000 0.435 73 V N 4.277 124.192 119.914 0.002 0.000 2.385 73 V HA 0.159 4.279 4.120 -0.000 0.000 0.277 73 V C -0.246 175.847 176.094 -0.002 0.000 1.012 73 V CA -0.747 61.560 62.300 0.011 0.000 0.832 73 V CB 1.586 33.414 31.823 0.009 0.000 1.028 73 V HN 0.321 nan 8.190 nan 0.000 0.436 74 V N 5.906 125.825 119.914 0.008 0.000 2.394 74 V HA 0.455 4.575 4.120 -0.000 0.000 0.282 74 V C -0.206 175.848 176.094 -0.066 0.000 1.031 74 V CA -0.579 61.674 62.300 -0.079 0.000 0.881 74 V CB 1.727 33.484 31.823 -0.110 0.000 0.982 74 V HN 0.645 nan 8.190 nan 0.000 0.451 75 L N 6.598 127.739 121.223 -0.136 0.000 2.276 75 L HA 0.516 4.855 4.340 -0.000 0.000 0.286 75 L C -0.992 175.799 176.870 -0.132 0.000 1.024 75 L CA -0.044 54.774 54.840 -0.037 0.000 0.826 75 L CB 0.564 42.620 42.059 -0.004 0.000 1.211 75 L HN 0.550 nan 8.230 nan 0.000 0.422 76 Y N 4.810 125.181 120.300 0.118 0.000 2.535 76 Y HA 0.496 5.046 4.550 0.000 0.000 0.349 76 Y C 0.076 176.033 175.900 0.094 0.000 0.992 76 Y CA -0.262 57.898 58.100 0.100 0.000 1.248 76 Y CB 1.282 39.803 38.460 0.102 0.000 1.124 76 Y HN 0.414 nan 8.280 nan 0.000 0.520 77 V N 3.568 123.568 119.914 0.144 0.000 2.540 77 V HA 0.854 4.974 4.120 -0.000 0.000 0.302 77 V C -0.141 175.986 176.094 0.055 0.000 1.035 77 V CA -0.895 61.456 62.300 0.086 0.000 0.873 77 V CB 1.177 33.020 31.823 0.034 0.000 0.992 77 V HN 0.813 nan 8.190 nan 0.000 0.428 78 A N 6.432 129.256 122.820 0.007 0.000 2.425 78 A HA 0.544 4.863 4.320 -0.000 0.000 0.242 78 A C 0.066 177.640 177.584 -0.017 0.000 1.077 78 A CA -0.310 51.721 52.037 -0.010 0.000 0.781 78 A CB 0.049 18.994 19.000 -0.091 0.000 1.020 78 A HN 0.986 nan 8.150 nan 0.000 0.494 79 L N 1.405 122.626 121.223 -0.003 0.000 2.490 79 L HA 0.146 4.486 4.340 -0.000 0.000 0.274 79 L C 0.042 176.901 176.870 -0.018 0.000 1.201 79 L CA 0.276 55.113 54.840 -0.006 0.000 0.869 79 L CB -0.074 41.987 42.059 0.002 0.000 1.123 79 L HN 0.565 nan 8.230 nan 0.000 0.484 80 L N 2.804 124.015 121.223 -0.019 0.000 2.298 80 L HA 0.506 4.846 4.340 -0.000 0.000 0.268 80 L C 0.017 176.877 176.870 -0.017 0.000 1.010 80 L CA -1.107 53.718 54.840 -0.024 0.000 0.812 80 L CB 1.482 43.523 42.059 -0.029 0.000 1.331 80 L HN 0.497 nan 8.230 nan 0.000 0.450 81 K N -0.124 120.265 120.400 -0.019 0.000 2.138 81 K HA 0.467 4.787 4.320 -0.000 0.000 0.251 81 K C 0.523 177.115 176.600 -0.013 0.000 1.015 81 K CA 0.445 56.724 56.287 -0.015 0.000 0.917 81 K CB 0.686 33.176 32.500 -0.016 0.000 1.021 81 K HN 0.781 nan 8.250 nan 0.000 0.485 82 G N 1.424 110.218 108.800 -0.011 0.000 2.582 82 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.288 82 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.288 82 G C -0.065 174.829 174.900 -0.009 0.000 1.247 82 G CA 0.658 45.752 45.100 -0.010 0.000 0.972 82 G HN 0.780 nan 8.290 nan 0.000 0.557 83 D N 0.014 120.409 120.400 -0.009 0.000 2.643 83 D HA 0.338 4.978 4.640 -0.000 0.000 0.244 83 D C 1.866 178.160 176.300 -0.009 0.000 1.257 83 D CA 0.172 54.167 54.000 -0.008 0.000 0.831 83 D CB -0.116 40.680 40.800 -0.007 0.000 1.043 83 D HN 0.470 nan 8.370 nan 0.000 0.488 84 K N -0.298 120.095 120.400 -0.012 0.000 2.211 84 K HA -0.081 4.239 4.320 -0.000 0.000 0.203 84 K C 1.647 178.240 176.600 -0.013 0.000 1.050 84 K CA 0.478 56.757 56.287 -0.013 0.000 0.945 84 K CB 0.178 32.667 32.500 -0.018 0.000 0.732 84 K HN 0.186 nan 8.250 nan 0.000 0.451 85 L N 1.096 122.311 121.223 -0.012 0.000 2.141 85 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 85 L C 2.149 179.014 176.870 -0.009 0.000 1.094 85 L CA 1.411 56.244 54.840 -0.011 0.000 0.763 85 L CB -0.534 41.519 42.059 -0.009 0.000 0.908 85 L HN 0.101 nan 8.230 nan 0.000 0.437 86 A N -0.081 122.734 122.820 -0.008 0.000 1.902 86 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 86 A C 2.147 179.727 177.584 -0.007 0.000 1.181 86 A CA 1.598 53.631 52.037 -0.007 0.000 0.623 86 A CB -0.644 18.352 19.000 -0.006 0.000 0.818 86 A HN 0.696 nan 8.150 nan 0.000 0.443 87 E N -0.187 120.008 120.200 -0.008 0.000 2.106 87 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 87 E C 1.731 178.327 176.600 -0.007 0.000 0.984 87 E CA 1.493 57.889 56.400 -0.007 0.000 0.806 87 E CB -0.615 29.081 29.700 -0.008 0.000 0.750 87 E HN 0.271 nan 8.360 nan 0.000 0.458 88 V N 1.630 121.539 119.914 -0.008 0.000 2.343 88 V HA -0.234 3.885 4.120 -0.000 0.000 0.247 88 V C 2.520 178.610 176.094 -0.006 0.000 1.051 88 V CA 1.505 63.801 62.300 -0.007 0.000 1.036 88 V CB -0.236 31.582 31.823 -0.008 0.000 0.654 88 V HN 0.196 nan 8.190 nan 0.000 0.451 89 V N 0.016 119.925 119.914 -0.008 0.000 2.343 89 V HA -0.282 3.837 4.120 -0.000 0.000 0.247 89 V C 2.569 178.658 176.094 -0.008 0.000 1.051 89 V CA 2.475 64.769 62.300 -0.009 0.000 1.036 89 V CB -0.768 31.049 31.823 -0.010 0.000 0.654 89 V HN 0.523 nan 8.190 nan 0.000 0.451 90 R N 0.238 120.734 120.500 -0.007 0.000 2.070 90 R HA -0.155 4.185 4.340 -0.000 0.000 0.233 90 R C 2.306 178.603 176.300 -0.005 0.000 1.137 90 R CA 1.794 57.891 56.100 -0.006 0.000 0.945 90 R CB -0.485 29.812 30.300 -0.005 0.000 0.845 90 R HN 0.460 nan 8.270 nan 0.000 0.430 91 A N 0.690 123.507 122.820 -0.004 0.000 1.930 91 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 91 A C 2.349 179.932 177.584 -0.002 0.000 1.175 91 A CA 1.566 53.601 52.037 -0.003 0.000 0.627 91 A CB -0.724 18.275 19.000 -0.002 0.000 0.815 91 A HN 0.561 nan 8.150 nan 0.000 0.443 92 A N -1.008 121.811 122.820 -0.002 0.000 1.972 92 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 92 A C 2.256 179.837 177.584 -0.004 0.000 1.169 92 A CA 2.224 54.260 52.037 -0.001 0.000 0.635 92 A CB -1.078 17.921 19.000 -0.003 0.000 0.810 92 A HN 0.430 nan 8.150 nan 0.000 0.446 93 T N 0.003 114.553 114.554 -0.007 0.000 2.812 93 T HA -0.099 4.251 4.350 -0.000 0.000 0.264 93 T C 1.705 176.401 174.700 -0.006 0.000 1.042 93 T CA 1.507 63.602 62.100 -0.008 0.000 1.140 93 T CB -0.227 68.636 68.868 -0.008 0.000 0.870 93 T HN 0.672 nan 8.240 nan 0.000 0.445 94 E N 0.928 121.125 120.200 -0.005 0.000 2.153 94 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 94 E C 1.672 178.269 176.600 -0.004 0.000 0.988 94 E CA 0.727 57.124 56.400 -0.004 0.000 0.811 94 E CB -0.222 29.477 29.700 -0.003 0.000 0.746 94 E HN 0.417 nan 8.360 nan 0.000 0.466 95 L N -0.243 120.979 121.223 -0.003 0.000 2.627 95 L HA 0.120 4.460 4.340 -0.000 0.000 0.233 95 L C 1.279 178.148 176.870 -0.002 0.000 1.144 95 L CA 0.333 55.172 54.840 -0.001 0.000 0.892 95 L CB 0.072 42.132 42.059 0.003 0.000 1.039 95 L HN 0.315 nan 8.230 nan 0.000 0.442 96 G N -0.396 108.402 108.800 -0.005 0.000 2.175 96 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 96 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 96 G C 0.493 175.389 174.900 -0.006 0.000 0.982 96 G CA -0.061 45.035 45.100 -0.006 0.000 0.641 96 G HN 0.497 nan 8.290 nan 0.000 0.527 97 A N 0.145 122.961 122.820 -0.006 0.000 2.520 97 A HA 0.572 4.892 4.320 -0.000 0.000 0.235 97 A C 1.622 179.197 177.584 -0.016 0.000 1.065 97 A CA 1.845 53.875 52.037 -0.010 0.000 0.764 97 A CB 0.233 19.224 19.000 -0.014 0.000 1.002 97 A HN 1.586 nan 8.150 nan 0.000 0.502 98 T N -1.279 113.262 114.554 -0.021 0.000 2.971 98 T HA 0.340 4.690 4.350 -0.000 0.000 0.252 98 T C 0.530 175.210 174.700 -0.034 0.000 1.022 98 T CA 0.351 62.438 62.100 -0.023 0.000 0.980 98 T CB -0.027 68.831 68.868 -0.017 0.000 1.044 98 T HN 0.809 nan 8.240 nan 0.000 0.501 99 R N 0.106 120.574 120.500 -0.053 0.000 2.561 99 R HA 0.633 4.973 4.340 -0.000 0.000 0.266 99 R C -2.204 174.026 176.300 -0.115 0.000 1.091 99 R CA -0.766 55.286 56.100 -0.079 0.000 0.927 99 R CB 1.484 31.730 30.300 -0.091 0.000 1.240 99 R HN 0.254 nan 8.270 nan 0.000 0.449 100 I N 3.523 124.030 120.570 -0.104 0.000 2.418 100 I HA 0.243 4.413 4.170 -0.000 0.000 0.287 100 I C -0.767 175.277 176.117 -0.121 0.000 1.008 100 I CA -0.765 60.468 61.300 -0.110 0.000 1.104 100 I CB 2.056 40.021 38.000 -0.058 0.000 1.264 100 I HN 0.504 nan 8.210 nan 0.000 0.438 101 Q N 9.119 128.810 119.800 -0.180 0.000 2.456 101 Q HA 0.462 4.802 4.340 -0.000 0.000 0.252 101 Q C -2.633 173.364 176.000 -0.005 0.000 1.042 101 Q CA -1.971 53.763 55.803 -0.116 0.000 0.766 101 Q CB 1.421 30.022 28.738 -0.228 0.000 1.196 101 Q HN 0.208 nan 8.270 nan 0.000 0.504 102 P HA 0.108 nan 4.420 nan 0.000 0.269 102 P C -0.986 176.356 177.300 0.070 0.000 1.209 102 P CA 0.149 63.269 63.100 0.035 0.000 0.776 102 P CB 0.667 32.378 31.700 0.018 0.000 0.876 103 L N 1.450 122.719 121.223 0.078 0.000 2.370 103 L HA 0.521 4.861 4.340 -0.000 0.000 0.266 103 L C -0.562 176.345 176.870 0.062 0.000 1.002 103 L CA -1.235 53.661 54.840 0.094 0.000 0.818 103 L CB 2.209 44.356 42.059 0.147 0.000 1.325 103 L HN 0.011 nan 8.230 nan 0.000 0.418 104 V N 0.825 120.771 119.914 0.054 0.000 2.394 104 V HA 0.622 4.742 4.120 -0.000 0.000 0.282 104 V C 0.253 176.371 176.094 0.041 0.000 1.031 104 V CA -0.252 62.069 62.300 0.035 0.000 0.881 104 V CB 1.508 33.346 31.823 0.024 0.000 0.982 104 V HN 0.942 nan 8.190 nan 0.000 0.451 105 T N 1.640 116.214 114.554 0.032 0.000 2.865 105 T HA 0.428 4.778 4.350 -0.000 0.000 0.294 105 T C 0.885 175.569 174.700 -0.027 0.000 1.119 105 T CA -0.711 61.410 62.100 0.034 0.000 1.007 105 T CB 1.860 70.790 68.868 0.103 0.000 1.225 105 T HN 0.461 nan 8.240 nan 0.000 0.515 106 R N -0.290 120.151 120.500 -0.098 0.000 2.113 106 R HA -0.194 4.146 4.340 -0.000 0.000 0.244 106 R C 1.509 177.657 176.300 -0.253 0.000 1.142 106 R CA 2.117 58.074 56.100 -0.239 0.000 0.953 106 R CB -0.452 29.590 30.300 -0.430 0.000 0.860 106 R HN 0.741 nan 8.270 nan 0.000 0.438 107 H N -0.479 118.599 119.070 0.014 0.000 2.575 107 H HA 0.109 4.665 4.556 -0.000 0.000 0.267 107 H C 0.425 175.739 175.328 -0.024 0.000 0.966 107 H CA 0.555 56.598 56.048 -0.009 0.000 1.165 107 H CB 0.139 29.889 29.762 -0.019 0.000 1.433 107 H HN 0.200 nan 8.280 nan 0.000 0.544 108 S N 0.613 116.348 115.700 0.058 0.000 2.549 108 S HA 0.096 4.566 4.470 -0.000 0.000 0.283 108 S C 1.582 176.197 174.600 0.024 0.000 1.320 108 S CA -0.408 57.806 58.200 0.022 0.000 1.058 108 S CB 1.517 64.721 63.200 0.007 0.000 0.882 108 S HN -0.057 nan 8.310 nan 0.000 0.498 109 V N 3.247 123.170 119.914 0.014 0.000 2.255 109 V HA 0.054 4.174 4.120 -0.000 0.000 0.243 109 V C -1.489 174.609 176.094 0.008 0.000 1.038 109 V CA 0.810 63.118 62.300 0.012 0.000 1.008 109 V CB -1.829 29.997 31.823 0.005 0.000 0.645 109 V HN 0.697 nan 8.190 nan 0.000 0.449 110 P HA 0.186 nan 4.420 nan 0.000 0.272 110 P C 0.056 177.360 177.300 0.007 0.000 1.223 110 P CA 0.111 63.214 63.100 0.004 0.000 0.784 110 P CB 0.378 32.080 31.700 0.002 0.000 0.923 111 K N 1.152 121.556 120.400 0.007 0.000 2.536 111 K HA 0.180 4.499 4.320 -0.000 0.000 0.203 111 K C 0.222 176.827 176.600 0.009 0.000 1.063 111 K CA 0.154 56.446 56.287 0.008 0.000 1.063 111 K CB 0.898 33.402 32.500 0.006 0.000 0.843 111 K HN 0.707 nan 8.250 nan 0.000 0.521 115 E N -0.519 119.682 120.200 0.002 0.000 2.077 115 E HA -0.058 4.291 4.350 -0.000 0.000 0.193 115 E C 2.344 178.944 176.600 0.000 0.000 0.989 115 E CA 1.880 58.281 56.400 0.001 0.000 0.800 115 E CB -0.419 29.282 29.700 0.001 0.000 0.746 115 E HN 0.607 nan 8.360 nan 0.000 0.452 116 G N 1.066 109.866 108.800 0.000 0.000 2.418 116 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 116 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 116 G C 1.526 176.426 174.900 -0.001 0.000 1.158 116 G CA 0.873 45.973 45.100 -0.000 0.000 0.771 116 G HN 0.173 nan 8.290 nan 0.000 0.545 117 K N -0.552 119.848 120.400 -0.001 0.000 2.026 117 K HA -0.005 4.315 4.320 -0.000 0.000 0.208 117 K C 2.393 178.992 176.600 -0.002 0.000 1.048 117 K CA 0.968 57.254 56.287 -0.001 0.000 0.929 117 K CB -0.327 32.172 32.500 -0.001 0.000 0.713 117 K HN 0.249 nan 8.250 nan 0.000 0.439 118 L N 1.705 122.927 121.223 -0.001 0.000 2.046 118 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 118 L C 2.373 179.241 176.870 -0.003 0.000 1.077 118 L CA 1.616 56.455 54.840 -0.002 0.000 0.747 118 L CB -0.393 41.665 42.059 -0.001 0.000 0.896 118 L HN 0.066 nan 8.230 nan 0.000 0.432 119 R N -0.618 119.880 120.500 -0.002 0.000 2.081 119 R HA -0.213 4.127 4.340 -0.000 0.000 0.235 119 R C 2.549 178.847 176.300 -0.003 0.000 1.131 119 R CA 1.705 57.803 56.100 -0.003 0.000 0.960 119 R CB -0.268 30.031 30.300 -0.002 0.000 0.856 119 R HN 0.389 nan 8.270 nan 0.000 0.436 120 R N 0.545 121.043 120.500 -0.003 0.000 2.073 120 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 120 R C 2.334 178.632 176.300 -0.004 0.000 1.134 120 R CA 1.545 57.644 56.100 -0.003 0.000 0.952 120 R CB -0.347 29.951 30.300 -0.003 0.000 0.850 120 R HN 0.264 nan 8.270 nan 0.000 0.433 121 L N 0.242 121.462 121.223 -0.005 0.000 2.079 121 L HA -0.163 4.176 4.340 -0.000 0.000 0.210 121 L C 2.688 179.553 176.870 -0.007 0.000 1.081 121 L CA 1.468 56.304 54.840 -0.006 0.000 0.752 121 L CB -0.386 41.668 42.059 -0.007 0.000 0.896 121 L HN 0.248 nan 8.230 nan 0.000 0.433 122 R N -0.204 120.292 120.500 -0.007 0.000 2.115 122 R HA -0.098 4.242 4.340 -0.000 0.000 0.230 122 R C 2.415 178.711 176.300 -0.006 0.000 1.111 122 R CA 1.160 57.256 56.100 -0.007 0.000 0.976 122 R CB -0.360 29.936 30.300 -0.006 0.000 0.870 122 R HN 0.349 nan 8.270 nan 0.000 0.445 123 A N 0.521 123.338 122.820 -0.005 0.000 1.929 123 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 123 A C 2.283 179.865 177.584 -0.005 0.000 1.176 123 A CA 0.960 52.995 52.037 -0.004 0.000 0.628 123 A CB -0.311 18.687 19.000 -0.003 0.000 0.816 123 A HN 0.094 nan 8.150 nan 0.000 0.444 124 V N -0.064 119.847 119.914 -0.005 0.000 2.343 124 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 124 V C 3.056 179.147 176.094 -0.006 0.000 1.051 124 V CA 1.955 64.252 62.300 -0.005 0.000 1.036 124 V CB -1.135 30.684 31.823 -0.006 0.000 0.654 124 V HN 0.605 nan 8.190 nan 0.000 0.451 125 A N -0.334 122.481 122.820 -0.007 0.000 1.902 125 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 125 A C 2.157 179.737 177.584 -0.007 0.000 1.181 125 A CA 2.015 54.047 52.037 -0.008 0.000 0.623 125 A CB -0.595 18.399 19.000 -0.011 0.000 0.818 125 A HN 0.439 nan 8.150 nan 0.000 0.443 126 L N -0.023 121.196 121.223 -0.006 0.000 2.012 126 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 126 L C 2.338 179.206 176.870 -0.004 0.000 1.073 126 L CA 2.838 57.675 54.840 -0.005 0.000 0.748 126 L CB -0.635 41.421 42.059 -0.005 0.000 0.891 126 L HN 0.513 nan 8.230 nan 0.000 0.431 127 E N -0.221 119.977 120.200 -0.004 0.000 2.051 127 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 127 E C 2.086 178.684 176.600 -0.003 0.000 0.991 127 E CA 1.629 58.028 56.400 -0.003 0.000 0.799 127 E CB -0.457 29.241 29.700 -0.003 0.000 0.748 127 E HN 0.514 nan 8.360 nan 0.000 0.449 128 A N 0.723 123.541 122.820 -0.004 0.000 1.972 128 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 128 A C 2.417 179.998 177.584 -0.004 0.000 1.169 128 A CA 2.002 54.037 52.037 -0.004 0.000 0.635 128 A CB -0.955 18.043 19.000 -0.005 0.000 0.810 128 A HN 0.397 nan 8.150 nan 0.000 0.446 129 A N 0.155 122.972 122.820 -0.005 0.000 1.877 129 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 129 A C 2.082 179.664 177.584 -0.004 0.000 1.186 129 A CA 1.812 53.846 52.037 -0.005 0.000 0.620 129 A CB -0.342 18.655 19.000 -0.006 0.000 0.822 129 A HN 0.378 nan 8.150 nan 0.000 0.443 130 K N 0.341 120.739 120.400 -0.003 0.000 2.009 130 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 130 K C 1.990 178.590 176.600 -0.001 0.000 1.049 130 K CA 1.738 58.024 56.287 -0.002 0.000 0.929 130 K CB -0.849 31.650 32.500 -0.001 0.000 0.714 130 K HN 0.716 nan 8.250 nan 0.000 0.440 131 Q N 0.824 120.623 119.800 -0.001 0.000 2.224 131 Q HA -0.058 4.282 4.340 -0.000 0.000 0.203 131 Q C 1.748 177.748 176.000 0.000 0.000 0.970 131 Q CA 1.512 57.315 55.803 0.000 0.000 0.865 131 Q CB -0.126 28.612 28.738 -0.000 0.000 0.922 131 Q HN 0.424 nan 8.270 nan 0.000 0.445 132 S N -1.277 114.422 115.700 -0.001 0.000 2.593 132 S HA 0.254 4.724 4.470 -0.000 0.000 0.217 132 S C 1.353 175.951 174.600 -0.002 0.000 0.966 132 S CA 0.288 58.487 58.200 -0.002 0.000 0.914 132 S CB 0.598 63.795 63.200 -0.004 0.000 0.776 132 S HN 0.495 nan 8.310 nan 0.000 0.523 133 G N 1.397 110.196 108.800 -0.001 0.000 2.159 133 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.256 133 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.256 133 G C 0.105 175.003 174.900 -0.004 0.000 0.977 133 G CA -0.113 44.987 45.100 -0.001 0.000 0.652 133 G HN 0.593 nan 8.290 nan 0.000 0.531 134 R N -0.660 119.837 120.500 -0.005 0.000 2.531 134 R HA 0.534 4.874 4.340 -0.000 0.000 0.273 134 R C 1.049 177.346 176.300 -0.005 0.000 1.070 134 R CA -0.110 55.986 56.100 -0.006 0.000 1.112 134 R CB 1.457 31.753 30.300 -0.007 0.000 1.049 134 R HN 0.078 nan 8.270 nan 0.000 0.508 135 V N 1.789 121.699 119.914 -0.006 0.000 3.661 135 V HA 0.057 4.177 4.120 -0.000 0.000 0.271 135 V C 0.087 176.177 176.094 -0.006 0.000 1.315 135 V CA 0.322 62.619 62.300 -0.005 0.000 1.072 135 V CB 1.159 32.979 31.823 -0.005 0.000 0.830 135 V HN 0.406 nan 8.190 nan 0.000 0.443 136 V N 1.325 121.235 119.914 -0.007 0.000 2.407 136 V HA 0.368 4.488 4.120 -0.000 0.000 0.278 136 V C -0.140 175.949 176.094 -0.008 0.000 1.037 136 V CA -0.400 61.896 62.300 -0.008 0.000 0.900 136 V CB 1.685 33.503 31.823 -0.009 0.000 0.983 136 V HN 0.075 nan 8.190 nan 0.000 0.459 137 V N 7.305 127.214 119.914 -0.008 0.000 2.394 137 V HA 0.354 4.474 4.120 -0.000 0.000 0.282 137 V C -2.130 173.957 176.094 -0.012 0.000 1.031 137 V CA -1.844 60.451 62.300 -0.009 0.000 0.881 137 V CB 1.488 33.306 31.823 -0.008 0.000 0.982 137 V HN 0.776 nan 8.190 nan 0.000 0.451 138 P HA 0.113 nan 4.420 nan 0.000 0.268 138 P C -0.321 176.967 177.300 -0.021 0.000 1.205 138 P CA -0.100 62.988 63.100 -0.019 0.000 0.771 138 P CB 0.539 32.227 31.700 -0.021 0.000 0.858 139 E N 2.186 122.371 120.200 -0.025 0.000 2.259 139 E HA 0.286 4.636 4.350 -0.000 0.000 0.281 139 E C -1.225 175.355 176.600 -0.032 0.000 1.027 139 E CA -0.617 55.768 56.400 -0.025 0.000 0.838 139 E CB 0.542 30.228 29.700 -0.024 0.000 1.066 139 E HN 0.086 nan 8.360 nan 0.000 0.401 140 V N 6.467 126.366 119.914 -0.025 0.000 2.417 140 V HA 0.353 4.473 4.120 -0.000 0.000 0.291 140 V C 0.071 176.153 176.094 -0.020 0.000 1.024 140 V CA -0.652 61.633 62.300 -0.026 0.000 0.861 140 V CB 1.103 32.915 31.823 -0.019 0.000 0.985 140 V HN 0.669 nan 8.190 nan 0.000 0.436 141 L N 5.514 126.723 121.223 -0.022 0.000 2.313 141 L HA 0.619 4.959 4.340 -0.000 0.000 0.268 141 L C -2.439 174.431 176.870 -0.000 0.000 1.010 141 L CA -2.191 52.643 54.840 -0.010 0.000 0.814 141 L CB 1.984 44.037 42.059 -0.010 0.000 1.304 141 L HN 0.383 nan 8.230 nan 0.000 0.441 142 P HA 0.143 nan 4.420 nan 0.000 0.269 142 P C -2.497 174.815 177.300 0.019 0.000 1.209 142 P CA -0.855 62.251 63.100 0.011 0.000 0.776 142 P CB -0.059 31.649 31.700 0.012 0.000 0.876 143 P HA 0.095 nan 4.420 nan 0.000 0.269 143 P C -0.488 176.836 177.300 0.040 0.000 1.217 143 P CA 0.471 63.590 63.100 0.032 0.000 0.783 143 P CB 0.216 31.931 31.700 0.026 0.000 0.898 144 I N -2.356 118.248 120.570 0.056 0.000 2.894 144 I HA 0.647 4.816 4.170 -0.000 0.000 0.302 144 I C -2.850 173.300 176.117 0.055 0.000 1.188 144 I CA -3.281 58.053 61.300 0.057 0.000 1.014 144 I CB 2.709 40.756 38.000 0.079 0.000 1.242 144 I HN 0.099 nan 8.210 nan 0.000 0.430 145 P HA 0.044 nan 4.420 nan 0.000 0.272 145 P C 0.567 177.884 177.300 0.028 0.000 1.230 145 P CA -0.364 62.752 63.100 0.028 0.000 0.788 145 P CB 1.630 33.338 31.700 0.014 0.000 0.949 146 L N 3.508 124.743 121.223 0.021 0.000 2.012 146 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 146 L C 2.298 179.139 176.870 -0.049 0.000 1.073 146 L CA 2.135 56.972 54.840 -0.004 0.000 0.748 146 L CB -1.127 40.931 42.059 -0.002 0.000 0.891 146 L HN 0.375 nan 8.230 nan 0.000 0.431 147 K N -0.490 119.886 120.400 -0.039 0.000 2.519 147 K HA -0.033 4.287 4.320 -0.000 0.000 0.196 147 K C 1.469 178.050 176.600 -0.031 0.000 1.041 147 K CA 1.052 57.312 56.287 -0.045 0.000 0.954 147 K CB -0.487 31.993 32.500 -0.034 0.000 0.774 147 K HN 0.403 nan 8.250 nan 0.000 0.480 148 A N 1.409 124.221 122.820 -0.014 0.000 2.238 148 A HA 0.161 4.481 4.320 -0.000 0.000 0.210 148 A C 0.717 178.306 177.584 0.007 0.000 1.179 148 A CA -0.296 51.745 52.037 0.006 0.000 0.827 148 A CB 0.155 19.171 19.000 0.028 0.000 0.856 148 A HN 0.101 nan 8.150 nan 0.000 0.488 149 V N 3.254 123.144 119.914 -0.040 0.000 2.673 149 V HA 0.105 4.225 4.120 -0.000 0.000 0.303 149 V C -1.550 174.504 176.094 -0.067 0.000 1.046 149 V CA -0.930 61.303 62.300 -0.112 0.000 1.126 149 V CB 0.608 32.254 31.823 -0.295 0.000 0.934 149 V HN 0.432 nan 8.190 nan 0.000 0.487 150 P HA 0.202 nan 4.420 nan 0.000 0.278 150 P C -0.919 176.384 177.300 0.005 0.000 1.266 150 P CA -0.708 62.395 63.100 0.006 0.000 0.807 150 P CB 0.783 32.513 31.700 0.050 0.000 1.094 151 Q N 0.407 120.207 119.800 -0.001 0.000 2.352 151 Q HA 0.345 4.685 4.340 -0.000 0.000 0.260 151 Q C -0.521 175.449 176.000 -0.050 0.000 0.976 151 Q CA 0.027 55.820 55.803 -0.018 0.000 0.881 151 Q CB 0.139 28.865 28.738 -0.019 0.000 1.235 151 Q HN 0.353 nan 8.270 nan 0.000 0.419 152 V N 0.304 120.144 119.914 -0.123 0.000 3.001 152 V HA 0.859 4.978 4.120 -0.000 0.000 0.314 152 V C 0.308 176.301 176.094 -0.170 0.000 1.099 152 V CA -0.094 62.097 62.300 -0.182 0.000 0.989 152 V CB 1.376 32.958 31.823 -0.402 0.000 1.040 152 V HN 0.835 nan 8.190 nan 0.000 0.434 153 A N 1.355 124.097 122.820 -0.129 0.000 1.897 153 A HA 0.137 4.456 4.320 -0.000 0.000 0.215 153 A C 1.110 178.616 177.584 -0.130 0.000 1.181 153 A CA 1.463 53.439 52.037 -0.101 0.000 0.620 153 A CB -0.213 18.748 19.000 -0.066 0.000 0.821 153 A HN 1.030 nan 8.150 nan 0.000 0.443 154 Q N -1.129 118.568 119.800 -0.172 0.000 2.275 154 Q HA 0.499 4.839 4.340 -0.000 0.000 0.258 154 Q C -0.989 174.838 176.000 -0.288 0.000 0.960 154 Q CA -0.252 55.444 55.803 -0.179 0.000 0.801 154 Q CB 1.577 30.256 28.738 -0.099 0.000 1.302 154 Q HN 0.401 nan 8.270 nan 0.000 0.433 155 G N 3.077 111.638 108.800 -0.397 0.000 2.612 155 G HA2 0.728 4.688 3.960 -0.000 0.000 0.298 155 G HA3 0.728 4.688 3.960 -0.000 0.000 0.298 155 G C -1.475 173.368 174.900 -0.094 0.000 1.336 155 G CA -0.539 44.217 45.100 -0.572 0.000 0.953 155 G HN 0.508 nan 8.290 nan 0.000 0.482 156 L N 0.764 122.101 121.223 0.189 0.000 2.408 156 L HA 0.777 5.117 4.340 -0.000 0.000 0.268 156 L C -0.840 176.238 176.870 0.347 0.000 0.986 156 L CA -1.271 53.708 54.840 0.231 0.000 0.820 156 L CB 2.301 44.444 42.059 0.140 0.000 1.303 156 L HN 0.420 nan 8.230 nan 0.000 0.411 157 V N 2.005 122.072 119.914 0.256 0.000 2.668 157 V HA 0.772 4.892 4.120 -0.000 0.000 0.304 157 V C -0.295 175.916 176.094 0.194 0.000 1.071 157 V CA -0.336 62.094 62.300 0.218 0.000 0.894 157 V CB 1.960 33.855 31.823 0.120 0.000 1.008 157 V HN 0.874 nan 8.190 nan 0.000 0.425 158 A N 5.799 128.731 122.820 0.187 0.000 2.450 158 A HA 0.633 4.952 4.320 -0.000 0.000 0.255 158 A C -0.319 177.383 177.584 0.195 0.000 1.096 158 A CA 0.081 52.210 52.037 0.154 0.000 0.778 158 A CB 0.068 19.130 19.000 0.103 0.000 1.031 158 A HN 1.125 nan 8.150 nan 0.000 0.494 159 H N 2.143 121.257 119.070 0.074 0.000 2.954 159 H HA 0.229 4.785 4.556 -0.000 0.000 0.361 159 H C 0.450 175.806 175.328 0.046 0.000 1.122 159 H CA -0.469 55.619 56.048 0.067 0.000 1.217 159 H CB 2.045 31.844 29.762 0.062 0.000 1.776 159 H HN 0.299 nan 8.280 nan 0.000 0.533 160 V N 3.566 123.380 119.914 -0.168 0.000 2.453 160 V HA -0.214 3.906 4.120 -0.000 0.000 0.252 160 V C 2.323 178.512 176.094 0.158 0.000 1.068 160 V CA 2.432 64.720 62.300 -0.019 0.000 1.070 160 V CB -0.614 31.141 31.823 -0.113 0.000 0.664 160 V HN 0.887 nan 8.190 nan 0.000 0.461 161 G N -0.641 108.431 108.800 0.453 0.000 2.572 161 G HA2 0.180 4.140 3.960 -0.000 0.000 0.216 161 G HA3 0.180 4.140 3.960 -0.000 0.000 0.216 161 G C 0.758 175.747 174.900 0.149 0.000 1.133 161 G CA 0.514 45.772 45.100 0.263 0.000 0.791 161 G HN 0.646 nan 8.290 nan 0.000 0.538 162 A N 0.227 123.151 122.820 0.173 0.000 2.445 162 A HA 0.479 4.799 4.320 -0.000 0.000 0.242 162 A C 1.520 179.143 177.584 0.066 0.000 1.075 162 A CA 0.931 53.021 52.037 0.089 0.000 0.777 162 A CB 0.394 19.456 19.000 0.103 0.000 1.013 162 A HN 0.449 nan 8.150 nan 0.000 0.493 163 T N -1.060 113.520 114.554 0.042 0.000 2.955 163 T HA 0.484 4.834 4.350 -0.000 0.000 0.251 163 T C 0.781 175.498 174.700 0.029 0.000 1.002 163 T CA 0.592 62.712 62.100 0.033 0.000 0.970 163 T CB -0.282 68.601 68.868 0.024 0.000 1.091 163 T HN 1.290 nan 8.240 nan 0.000 0.495 164 A N 2.112 124.949 122.820 0.029 0.000 2.425 164 A HA 0.608 4.928 4.320 -0.000 0.000 0.249 164 A C 0.277 177.880 177.584 0.031 0.000 1.084 164 A CA -0.613 51.439 52.037 0.026 0.000 0.781 164 A CB 0.162 19.175 19.000 0.022 0.000 1.019 164 A HN 0.537 nan 8.150 nan 0.000 0.490 165 R N 1.728 122.243 120.500 0.025 0.000 2.500 165 R HA 0.331 4.671 4.340 -0.000 0.000 0.277 165 R C 0.981 177.298 176.300 0.027 0.000 1.026 165 R CA -0.796 55.319 56.100 0.027 0.000 1.058 165 R CB 0.998 31.310 30.300 0.020 0.000 1.078 165 R HN 0.479 nan 8.270 nan 0.000 0.509 166 V N 2.672 122.605 119.914 0.031 0.000 2.324 166 V HA -0.316 3.804 4.120 -0.000 0.000 0.250 166 V C 2.371 178.478 176.094 0.021 0.000 1.060 166 V CA 2.329 64.647 62.300 0.031 0.000 1.042 166 V CB -0.726 31.117 31.823 0.034 0.000 0.650 166 V HN 0.780 nan 8.190 nan 0.000 0.450 167 R N 0.655 121.166 120.500 0.018 0.000 2.285 167 R HA -0.128 4.212 4.340 -0.000 0.000 0.213 167 R C 1.604 177.911 176.300 0.011 0.000 1.068 167 R CA 1.688 57.796 56.100 0.013 0.000 1.004 167 R CB -0.418 29.889 30.300 0.011 0.000 0.873 167 R HN 0.569 nan 8.270 nan 0.000 0.467 168 E N 0.892 121.100 120.200 0.013 0.000 2.447 168 E HA -0.031 4.319 4.350 -0.000 0.000 0.195 168 E C 1.586 178.192 176.600 0.009 0.000 1.028 168 E CA 0.782 57.188 56.400 0.010 0.000 0.876 168 E CB 0.875 30.582 29.700 0.011 0.000 0.885 168 E HN 0.402 nan 8.360 nan 0.000 0.500 169 V N -1.674 118.246 119.914 0.010 0.000 3.572 169 V HA 0.202 4.322 4.120 -0.000 0.000 0.260 169 V C 0.532 176.627 176.094 0.002 0.000 1.324 169 V CA -0.484 61.820 62.300 0.006 0.000 1.068 169 V CB -0.003 31.826 31.823 0.010 0.000 0.837 169 V HN 0.044 nan 8.190 nan 0.000 0.450 170 L N 3.026 124.253 121.223 0.006 0.000 2.499 170 L HA 0.440 4.780 4.340 -0.000 0.000 0.273 170 L C -0.321 176.548 176.870 -0.001 0.000 1.195 170 L CA 0.825 55.667 54.840 0.003 0.000 0.882 170 L CB 0.333 42.397 42.059 0.008 0.000 1.133 170 L HN 0.406 nan 8.230 nan 0.000 0.483 171 D N 7.032 127.428 120.400 -0.006 0.000 2.441 171 D HA 0.315 4.955 4.640 -0.000 0.000 0.231 171 D C -1.858 174.438 176.300 -0.007 0.000 1.073 171 D CA -2.062 51.933 54.000 -0.007 0.000 0.850 171 D CB 1.689 42.481 40.800 -0.013 0.000 1.062 171 D HN 0.400 nan 8.370 nan 0.000 0.524 172 P HA -0.124 nan 4.420 nan 0.000 0.228 172 P C 0.506 177.802 177.300 -0.006 0.000 1.151 172 P CA 0.833 63.931 63.100 -0.003 0.000 0.770 172 P CB 0.239 31.938 31.700 -0.001 0.000 0.786 173 E N -0.923 119.273 120.200 -0.007 0.000 2.481 173 E HA 0.134 4.483 4.350 -0.000 0.000 0.198 173 E C 0.724 177.317 176.600 -0.011 0.000 1.027 173 E CA -0.433 55.962 56.400 -0.008 0.000 0.900 173 E CB 0.100 29.796 29.700 -0.008 0.000 0.993 173 E HN 0.071 nan 8.360 nan 0.000 0.482 174 K N 1.823 122.214 120.400 -0.013 0.000 2.098 174 K HA 0.317 4.637 4.320 -0.000 0.000 0.261 174 K C -2.502 174.087 176.600 -0.018 0.000 0.987 174 K CA -2.556 53.720 56.287 -0.018 0.000 0.916 174 K CB 1.021 33.505 32.500 -0.026 0.000 1.039 174 K HN -0.171 nan 8.250 nan 0.000 0.455 175 P HA 0.002 nan 4.420 nan 0.000 0.271 175 P C -1.425 175.865 177.300 -0.017 0.000 1.233 175 P CA -0.276 62.817 63.100 -0.013 0.000 0.789 175 P CB 0.456 32.149 31.700 -0.011 0.000 0.951 176 L N 1.108 122.330 121.223 -0.001 0.000 2.410 176 L HA 0.740 5.080 4.340 -0.000 0.000 0.270 176 L C -1.224 175.674 176.870 0.046 0.000 0.983 176 L CA -0.603 54.240 54.840 0.005 0.000 0.822 176 L CB 1.486 43.555 42.059 0.017 0.000 1.285 176 L HN 0.405 nan 8.230 nan 0.000 0.409 177 A N 5.951 128.795 122.820 0.040 0.000 2.343 177 A HA 0.850 5.170 4.320 -0.000 0.000 0.316 177 A C -1.560 176.214 177.584 0.317 0.000 1.104 177 A CA -0.479 51.680 52.037 0.204 0.000 0.768 177 A CB 0.948 19.990 19.000 0.071 0.000 1.213 177 A HN 0.665 nan 8.150 nan 0.000 0.456 178 L N 1.778 123.285 121.223 0.472 0.000 2.385 178 L HA 0.777 5.117 4.340 -0.000 0.000 0.273 178 L C 0.148 177.319 176.870 0.501 0.000 0.990 178 L CA -0.656 54.444 54.840 0.433 0.000 0.821 178 L CB 2.195 44.398 42.059 0.239 0.000 1.279 178 L HN 0.784 nan 8.230 nan 0.000 0.412 179 A N 3.340 126.384 122.820 0.373 0.000 2.318 179 A HA 0.841 5.160 4.320 -0.000 0.000 0.317 179 A C -0.912 176.885 177.584 0.356 0.000 1.159 179 A CA -0.507 51.662 52.037 0.221 0.000 0.799 179 A CB 1.545 20.309 19.000 -0.393 0.000 1.194 179 A HN 0.396 nan 8.150 nan 0.000 0.479 180 V N 2.441 122.547 119.914 0.321 0.000 2.577 180 V HA 0.654 4.774 4.120 -0.000 0.000 0.303 180 V C 0.906 176.773 176.094 -0.379 0.000 1.042 180 V CA -0.169 62.176 62.300 0.075 0.000 0.872 180 V CB 1.584 33.424 31.823 0.028 0.000 0.998 180 V HN 1.173 nan 8.190 nan 0.000 0.423 181 G N 5.088 113.207 108.800 -1.135 0.000 2.588 181 G HA2 0.616 4.576 3.960 -0.000 0.000 0.281 181 G HA3 0.616 4.576 3.960 -0.000 0.000 0.281 181 G C -2.395 172.162 174.900 -0.571 0.000 1.236 181 G CA -1.020 43.159 45.100 -1.535 0.000 0.969 181 G HN 0.555 nan 8.290 nan 0.000 0.504 182 P HA 0.240 nan 4.420 nan 0.000 0.297 182 P C 0.123 177.336 177.300 -0.144 0.000 1.303 182 P CA -0.218 62.776 63.100 -0.178 0.000 0.753 182 P CB 1.185 32.830 31.700 -0.092 0.000 1.281 183 E N -0.211 119.934 120.200 -0.092 0.000 2.118 183 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 183 E C 2.117 178.660 176.600 -0.096 0.000 0.992 183 E CA 2.074 58.424 56.400 -0.083 0.000 0.804 183 E CB -1.275 28.389 29.700 -0.060 0.000 0.741 183 E HN 0.682 nan 8.360 nan 0.000 0.458 184 G N -0.493 108.252 108.800 -0.091 0.000 2.650 184 G HA2 0.242 4.202 3.960 -0.000 0.000 0.214 184 G HA3 0.242 4.202 3.960 -0.000 0.000 0.214 184 G C 0.728 175.539 174.900 -0.147 0.000 1.136 184 G CA 0.280 45.289 45.100 -0.152 0.000 0.789 184 G HN 0.551 nan 8.290 nan 0.000 0.536 185 G N -1.177 107.557 108.800 -0.109 0.000 2.795 185 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.664 185 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.664 185 G C -0.330 174.585 174.900 0.026 0.000 1.381 185 G CA -0.718 44.316 45.100 -0.110 0.000 0.853 185 G HN 0.290 nan 8.290 nan 0.000 0.545 186 F N 1.076 121.070 119.950 0.073 0.000 2.399 186 F HA 0.539 5.066 4.527 -0.000 0.000 0.342 186 F C 1.321 177.195 175.800 0.124 0.000 1.106 186 F CA 0.125 58.171 58.000 0.077 0.000 1.196 186 F CB 1.258 40.274 39.000 0.027 0.000 1.163 186 F HN 0.812 nan 8.300 nan 0.000 0.547 187 A N 2.546 125.560 122.820 0.324 0.000 2.304 187 A HA 0.217 4.537 4.320 -0.000 0.000 0.271 187 A C 1.203 178.884 177.584 0.162 0.000 1.091 187 A CA -0.592 51.584 52.037 0.232 0.000 0.812 187 A CB 0.470 19.533 19.000 0.106 0.000 1.056 187 A HN 0.809 nan 8.150 nan 0.000 0.489 188 E N 0.980 121.263 120.200 0.139 0.000 2.085 188 E HA -0.220 4.129 4.350 -0.000 0.000 0.194 188 E C 1.919 178.545 176.600 0.044 0.000 0.994 188 E CA 1.651 58.118 56.400 0.111 0.000 0.801 188 E CB -0.234 29.525 29.700 0.099 0.000 0.743 188 E HN 0.864 nan 8.360 nan 0.000 0.453 189 E N 1.110 121.326 120.200 0.027 0.000 2.118 189 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 189 E C 1.678 178.253 176.600 -0.042 0.000 0.992 189 E CA 1.133 57.528 56.400 -0.009 0.000 0.804 189 E CB -0.401 29.293 29.700 -0.010 0.000 0.741 189 E HN 0.412 nan 8.360 nan 0.000 0.458 190 E N 0.817 120.993 120.200 -0.040 0.000 2.072 190 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 190 E C 2.395 178.854 176.600 -0.235 0.000 0.982 190 E CA 1.184 57.511 56.400 -0.122 0.000 0.803 190 E CB 0.003 29.673 29.700 -0.051 0.000 0.755 190 E HN 0.089 nan 8.360 nan 0.000 0.453 191 V N 1.617 121.440 119.914 -0.152 0.000 2.392 191 V HA -0.288 3.831 4.120 -0.000 0.000 0.249 191 V C 2.343 178.350 176.094 -0.145 0.000 1.059 191 V CA 1.825 64.025 62.300 -0.166 0.000 1.051 191 V CB -0.726 31.117 31.823 0.034 0.000 0.658 191 V HN 0.310 nan 8.190 nan 0.000 0.455 192 A N -0.128 122.634 122.820 -0.096 0.000 1.902 192 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 192 A C 2.162 179.693 177.584 -0.087 0.000 1.181 192 A CA 2.117 54.108 52.037 -0.078 0.000 0.623 192 A CB -0.566 18.404 19.000 -0.051 0.000 0.818 192 A HN 0.454 nan 8.150 nan 0.000 0.443 193 L N -0.880 120.276 121.223 -0.112 0.000 2.056 193 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 193 L C 2.099 178.891 176.870 -0.130 0.000 1.078 193 L CA 1.490 56.263 54.840 -0.112 0.000 0.749 193 L CB -0.641 41.343 42.059 -0.125 0.000 0.901 193 L HN 0.237 nan 8.230 nan 0.000 0.433 194 L N -0.091 120.996 121.223 -0.227 0.000 2.012 194 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 194 L C 2.602 179.480 176.870 0.013 0.000 1.073 194 L CA 1.740 56.421 54.840 -0.265 0.000 0.748 194 L CB -1.260 40.468 42.059 -0.552 0.000 0.891 194 L HN 0.423 nan 8.230 nan 0.000 0.431 195 E N -0.942 119.245 120.200 -0.023 0.000 2.110 195 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 195 E C 2.183 178.795 176.600 0.020 0.000 0.988 195 E CA 1.063 57.477 56.400 0.023 0.000 0.804 195 E CB -0.135 29.550 29.700 -0.024 0.000 0.745 195 E HN 0.502 nan 8.360 nan 0.000 0.458 196 A N 1.557 124.373 122.820 -0.006 0.000 1.933 196 A HA -0.149 4.170 4.320 -0.000 0.000 0.218 196 A C 1.985 179.574 177.584 0.008 0.000 1.175 196 A CA 1.011 53.042 52.037 -0.009 0.000 0.628 196 A CB -0.211 18.774 19.000 -0.024 0.000 0.814 196 A HN 0.011 nan 8.150 nan 0.000 0.444 197 R N -1.130 119.396 120.500 0.043 0.000 2.316 197 R HA 0.054 4.394 4.340 -0.000 0.000 0.202 197 R C 1.226 177.552 176.300 0.043 0.000 1.029 197 R CA 0.814 56.956 56.100 0.071 0.000 1.018 197 R CB -0.609 29.778 30.300 0.144 0.000 0.888 197 R HN 0.910 nan 8.270 nan 0.000 0.471 198 G N 0.132 108.952 108.800 0.033 0.000 2.148 198 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.203 198 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.203 198 G C -0.223 174.587 174.900 -0.150 0.000 0.993 198 G CA -0.610 44.444 45.100 -0.077 0.000 0.661 198 G HN 0.179 nan 8.290 nan 0.000 0.518 199 F N 1.954 121.859 119.950 -0.075 0.000 2.410 199 F HA 0.559 5.085 4.527 -0.000 0.000 0.348 199 F C 1.049 176.822 175.800 -0.046 0.000 1.106 199 F CA -0.011 57.952 58.000 -0.061 0.000 1.163 199 F CB 1.648 40.594 39.000 -0.090 0.000 1.129 199 F HN -0.070 nan 8.300 nan 0.000 0.516 200 T N 5.970 120.587 114.554 0.105 0.000 2.767 200 T HA 0.284 4.633 4.350 -0.000 0.000 0.288 200 T C -2.520 172.235 174.700 0.092 0.000 0.963 200 T CA -1.380 60.759 62.100 0.064 0.000 1.019 200 T CB 0.999 69.882 68.868 0.026 0.000 0.923 200 T HN 0.239 nan 8.240 nan 0.000 0.468 201 P HA 0.335 nan 4.420 nan 0.000 0.280 201 P C -0.741 176.605 177.300 0.077 0.000 1.244 201 P CA -0.379 62.767 63.100 0.076 0.000 0.784 201 P CB 0.949 32.653 31.700 0.008 0.000 0.913 202 V N -0.230 119.746 119.914 0.103 0.000 3.102 202 V HA 0.670 4.790 4.120 -0.000 0.000 0.312 202 V C -0.103 176.046 176.094 0.091 0.000 1.135 202 V CA -1.127 61.223 62.300 0.083 0.000 1.022 202 V CB 1.617 33.484 31.823 0.074 0.000 1.056 202 V HN 0.543 nan 8.190 nan 0.000 0.436 203 S N 1.014 116.755 115.700 0.069 0.000 2.562 203 S HA 0.620 5.090 4.470 -0.000 0.000 0.275 203 S C 0.057 174.687 174.600 0.050 0.000 1.281 203 S CA -0.616 57.621 58.200 0.062 0.000 1.045 203 S CB 0.594 63.823 63.200 0.048 0.000 0.962 203 S HN 0.772 nan 8.310 nan 0.000 0.503 204 L N 4.267 125.516 121.223 0.043 0.000 3.066 204 L HA 0.401 4.741 4.340 -0.000 0.000 0.265 204 L C 0.958 177.841 176.870 0.021 0.000 1.232 204 L CA 0.061 54.920 54.840 0.032 0.000 1.031 204 L CB -0.446 41.631 42.059 0.031 0.000 1.379 204 L HN 1.063 nan 8.230 nan 0.000 0.563 205 G N 0.596 109.409 108.800 0.021 0.000 2.631 205 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.504 205 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.504 205 G C 0.121 175.028 174.900 0.010 0.000 1.306 205 G CA -0.488 44.621 45.100 0.015 0.000 0.897 205 G HN 0.273 nan 8.290 nan 0.000 0.520 206 R N -0.040 120.464 120.500 0.007 0.000 2.275 206 R HA 0.151 4.490 4.340 -0.000 0.000 0.199 206 R C 1.304 177.603 176.300 -0.002 0.000 0.989 206 R CA 0.729 56.831 56.100 0.004 0.000 1.016 206 R CB 0.114 30.416 30.300 0.004 0.000 0.918 206 R HN 0.451 nan 8.270 nan 0.000 0.473 207 R N 0.266 120.764 120.500 -0.004 0.000 2.828 207 R HA 0.410 4.749 4.340 -0.000 0.000 0.264 207 R C -0.402 175.890 176.300 -0.014 0.000 1.022 207 R CA -0.799 55.296 56.100 -0.008 0.000 1.021 207 R CB 1.549 31.845 30.300 -0.007 0.000 1.163 207 R HN -0.069 nan 8.270 nan 0.000 0.494 208 I N 3.109 123.668 120.570 -0.018 0.000 2.396 208 I HA 0.118 4.288 4.170 -0.000 0.000 0.289 208 I C -0.246 175.856 176.117 -0.024 0.000 1.056 208 I CA 0.056 61.340 61.300 -0.026 0.000 1.365 208 I CB 0.309 38.291 38.000 -0.030 0.000 1.407 208 I HN 0.231 nan 8.210 nan 0.000 0.509 209 L N 6.757 127.964 121.223 -0.027 0.000 2.331 209 L HA 0.523 4.863 4.340 -0.000 0.000 0.275 209 L C 0.404 177.254 176.870 -0.033 0.000 1.022 209 L CA -0.891 53.934 54.840 -0.024 0.000 0.812 209 L CB 1.322 43.370 42.059 -0.017 0.000 1.257 209 L HN 0.542 nan 8.230 nan 0.000 0.435 210 R N 0.611 121.094 120.500 -0.029 0.000 2.694 210 R HA 0.191 4.531 4.340 -0.000 0.000 0.268 210 R C 1.087 177.363 176.300 -0.040 0.000 1.061 210 R CA 0.291 56.370 56.100 -0.035 0.000 1.133 210 R CB 0.689 30.972 30.300 -0.029 0.000 1.020 210 R HN 0.848 nan 8.270 nan 0.000 0.475 211 A N 2.593 125.381 122.820 -0.053 0.000 1.908 211 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 211 A C 1.739 179.297 177.584 -0.043 0.000 1.181 211 A CA 1.811 53.810 52.037 -0.064 0.000 0.627 211 A CB -0.383 18.566 19.000 -0.087 0.000 0.818 211 A HN 0.839 nan 8.150 nan 0.000 0.445 212 E N -0.410 119.771 120.200 -0.033 0.000 2.051 212 E HA -0.113 4.236 4.350 -0.000 0.000 0.192 212 E C 2.037 178.629 176.600 -0.013 0.000 0.991 212 E CA 1.824 58.211 56.400 -0.021 0.000 0.799 212 E CB -0.771 28.918 29.700 -0.018 0.000 0.748 212 E HN 0.575 nan 8.360 nan 0.000 0.449 213 T N 0.645 115.191 114.554 -0.014 0.000 2.788 213 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 213 T C 1.986 176.685 174.700 -0.003 0.000 1.044 213 T CA 1.266 63.362 62.100 -0.008 0.000 1.139 213 T CB -0.371 68.491 68.868 -0.010 0.000 0.867 213 T HN 0.304 nan 8.240 nan 0.000 0.454 214 A N 1.486 124.302 122.820 -0.006 0.000 1.898 214 A HA 0.206 4.526 4.320 -0.000 0.000 0.216 214 A C 2.663 180.258 177.584 0.018 0.000 1.181 214 A CA 1.724 53.763 52.037 0.005 0.000 0.620 214 A CB -1.115 17.882 19.000 -0.005 0.000 0.819 214 A HN 0.500 nan 8.150 nan 0.000 0.442 215 A N -0.006 122.821 122.820 0.011 0.000 1.865 215 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 215 A C 2.161 179.761 177.584 0.026 0.000 1.191 215 A CA 1.609 53.660 52.037 0.025 0.000 0.623 215 A CB -0.680 18.328 19.000 0.013 0.000 0.826 215 A HN 0.482 nan 8.150 nan 0.000 0.444 216 L N -0.978 120.254 121.223 0.014 0.000 2.093 216 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 216 L C 3.047 179.926 176.870 0.016 0.000 1.085 216 L CA 0.913 55.761 54.840 0.013 0.000 0.755 216 L CB -0.627 41.436 42.059 0.006 0.000 0.904 216 L HN 0.439 nan 8.230 nan 0.000 0.435 217 A N 0.203 123.033 122.820 0.017 0.000 1.898 217 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 217 A C 2.309 179.909 177.584 0.028 0.000 1.181 217 A CA 1.207 53.255 52.037 0.018 0.000 0.620 217 A CB -0.637 18.373 19.000 0.016 0.000 0.819 217 A HN 0.314 nan 8.150 nan 0.000 0.442 218 L N -0.747 120.499 121.223 0.038 0.000 2.012 218 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 218 L C 2.667 179.566 176.870 0.048 0.000 1.073 218 L CA 1.375 56.247 54.840 0.053 0.000 0.748 218 L CB -0.341 41.763 42.059 0.076 0.000 0.891 218 L HN 0.443 nan 8.230 nan 0.000 0.431 219 L N -0.820 120.429 121.223 0.043 0.000 2.017 219 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 219 L C 2.764 179.649 176.870 0.024 0.000 1.073 219 L CA 1.395 56.256 54.840 0.035 0.000 0.745 219 L CB -0.470 41.606 42.059 0.029 0.000 0.894 219 L HN 0.283 nan 8.230 nan 0.000 0.432 220 A N -0.231 122.600 122.820 0.019 0.000 1.978 220 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 220 A C 2.142 179.733 177.584 0.012 0.000 1.170 220 A CA 1.456 53.500 52.037 0.012 0.000 0.636 220 A CB -0.678 18.328 19.000 0.009 0.000 0.810 220 A HN 0.451 nan 8.150 nan 0.000 0.448 221 L N -1.154 120.079 121.223 0.018 0.000 2.141 221 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 221 L C 2.367 179.247 176.870 0.017 0.000 1.094 221 L CA 1.055 55.906 54.840 0.018 0.000 0.763 221 L CB -0.500 41.574 42.059 0.024 0.000 0.908 221 L HN 0.492 nan 8.230 nan 0.000 0.437 222 C N -1.549 117.763 119.300 0.020 0.000 2.512 222 C HA 0.012 4.472 4.460 -0.000 0.000 0.276 222 C C 2.572 177.568 174.990 0.010 0.000 1.368 222 C CA 0.838 59.866 59.018 0.018 0.000 1.755 222 C CB -0.571 27.184 27.740 0.027 0.000 2.008 222 C HN 0.676 nan 8.230 nan 0.000 0.511 223 T N -1.146 113.412 114.554 0.008 0.000 3.571 223 T HA 0.302 4.652 4.350 -0.000 0.000 0.217 223 T C 2.107 176.804 174.700 -0.005 0.000 0.925 223 T CA 0.859 62.959 62.100 0.001 0.000 1.376 223 T CB -0.851 68.018 68.868 0.001 0.000 1.375 223 T HN 0.182 nan 8.240 nan 0.000 0.404 224 A N 1.688 124.505 122.820 -0.005 0.000 1.917 224 A HA 0.164 4.484 4.320 -0.000 0.000 0.219 224 A C 2.587 180.165 177.584 -0.009 0.000 1.182 224 A CA 2.182 54.214 52.037 -0.009 0.000 0.633 224 A CB -1.773 17.224 19.000 -0.006 0.000 0.819 224 A HN 0.782 nan 8.150 nan 0.000 0.448 225 G N -1.226 107.571 108.800 -0.004 0.000 2.471 225 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.219 225 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.219 225 G C 1.186 176.083 174.900 -0.006 0.000 1.125 225 G CA 0.782 45.880 45.100 -0.004 0.000 0.775 225 G HN 0.456 nan 8.290 nan 0.000 0.548 226 E N 0.214 120.411 120.200 -0.006 0.000 2.465 226 E HA 0.159 4.508 4.350 -0.000 0.000 0.191 226 E C 1.720 178.311 176.600 -0.014 0.000 1.053 226 E CA 0.390 56.786 56.400 -0.007 0.000 0.869 226 E CB -0.061 29.637 29.700 -0.004 0.000 0.977 226 E HN 0.375 nan 8.360 nan 0.000 0.483 227 G N 2.412 111.200 108.800 -0.020 0.000 2.160 227 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.251 227 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.251 227 G C 0.244 175.120 174.900 -0.040 0.000 1.008 227 G CA 0.895 45.975 45.100 -0.032 0.000 0.724 227 G HN 0.360 nan 8.290 nan 0.000 0.514 228 R N 0.000 120.482 120.500 -0.030 0.000 2.786 228 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 228 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 228 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535