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 2j5t_1_C DATA FIRST_RESID 3 DATA SEQUENCE DSQTLVVKLG TSVLTGGSRR LNRAHIVELV RQCAQLHAAG HRIVIVTSGA DATA SEQUENCE IAAGREHLGY PELPATIASK QLLAAVGQSR LIQLWEQLFS IYGIHVGQML DATA SEQUENCE LTRADMEDRE RFLNARDTLR ALLDNNVVPV INENDAVATA EIKVGDNDNL DATA SEQUENCE SALAAILAGA DKLLLLTDQK GLYTADPRSN PQAELIKDVY GIDDALRAIA DATA SEQUENCE XXXXXXXXXG GMSTKLQAAD VACRAGIDTI IAAGSKPGVI GDVMEGISVG DATA SEQUENCE TLFHAQATPL ENRKRWIFGA PPAGEITVDE GATAAILERG SSLLPKGIKS DATA SEQUENCE VTGNFSRGEV IRICNLEGRD IAHGVSRYNS DALRRIAGHH SQEIDAILGY DATA SEQUENCE EYGPVAVHRD DMITR 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.355 176.300 0.092 0.000 2.045 3 D CA 0.000 54.026 54.000 0.043 0.000 0.868 3 D CB 0.000 40.804 40.800 0.008 0.000 0.688 4 S N 0.870 116.610 115.700 0.066 0.000 2.532 4 S HA 0.480 4.951 4.470 0.000 0.000 0.318 4 S C -0.665 174.046 174.600 0.185 0.000 1.083 4 S CA -0.534 57.724 58.200 0.096 0.000 1.131 4 S CB 0.598 63.770 63.200 -0.046 0.000 0.973 4 S HN 0.245 nan 8.310 nan 0.000 0.468 5 Q N 2.005 121.997 119.800 0.320 0.000 2.185 5 Q HA 0.437 4.777 4.340 0.000 0.000 0.225 5 Q C -0.391 175.662 176.000 0.088 0.000 0.983 5 Q CA -0.644 55.228 55.803 0.116 0.000 0.950 5 Q CB 1.042 29.773 28.738 -0.010 0.000 1.176 5 Q HN 0.515 nan 8.270 nan 0.000 0.510 6 T N 1.468 116.036 114.554 0.023 0.000 2.779 6 T HA 0.526 4.876 4.350 0.000 0.000 0.280 6 T C -1.198 173.489 174.700 -0.021 0.000 0.987 6 T CA -0.523 61.581 62.100 0.008 0.000 0.966 6 T CB 0.702 69.572 68.868 0.004 0.000 0.933 6 T HN 0.274 nan 8.240 nan 0.000 0.442 7 L N 4.124 125.332 121.223 -0.024 0.000 2.381 7 L HA 0.791 5.132 4.340 0.000 0.000 0.268 7 L C -1.291 175.561 176.870 -0.031 0.000 0.997 7 L CA -0.676 54.142 54.840 -0.037 0.000 0.818 7 L CB 2.013 44.040 42.059 -0.053 0.000 1.310 7 L HN 0.428 nan 8.230 nan 0.000 0.416 8 V N 5.344 125.235 119.914 -0.038 0.000 2.326 8 V HA 0.396 4.516 4.120 0.000 0.000 0.281 8 V C -0.478 175.593 176.094 -0.040 0.000 1.015 8 V CA -0.661 61.613 62.300 -0.044 0.000 0.823 8 V CB 1.504 33.298 31.823 -0.049 0.000 1.009 8 V HN 0.516 nan 8.190 nan 0.000 0.436 9 V N 5.515 125.408 119.914 -0.036 0.000 2.385 9 V HA 0.366 4.486 4.120 0.000 0.000 0.269 9 V C 0.381 176.457 176.094 -0.030 0.000 1.043 9 V CA -0.568 61.719 62.300 -0.020 0.000 0.906 9 V CB 1.412 33.238 31.823 0.005 0.000 0.995 9 V HN 0.701 nan 8.190 nan 0.000 0.467 10 K N 5.933 126.322 120.400 -0.018 0.000 2.240 10 K HA 0.497 4.817 4.320 0.000 0.000 0.271 10 K C -1.397 175.219 176.600 0.026 0.000 1.018 10 K CA -0.539 55.741 56.287 -0.011 0.000 0.874 10 K CB 1.190 33.678 32.500 -0.020 0.000 1.098 10 K HN 0.536 nan 8.250 nan 0.000 0.458 11 L N 3.419 124.676 121.223 0.056 0.000 2.280 11 L HA 0.418 4.758 4.340 0.000 0.000 0.287 11 L C 0.902 177.832 176.870 0.100 0.000 1.023 11 L CA -0.666 54.237 54.840 0.105 0.000 0.819 11 L CB 1.649 43.827 42.059 0.198 0.000 1.212 11 L HN 0.657 nan 8.230 nan 0.000 0.420 12 G N 1.019 109.866 108.800 0.078 0.000 2.572 12 G HA2 0.316 4.276 3.960 0.000 0.000 0.261 12 G HA3 0.316 4.276 3.960 0.000 0.000 0.261 12 G C 0.752 175.700 174.900 0.081 0.000 1.197 12 G CA -0.233 44.908 45.100 0.069 0.000 0.870 12 G HN 0.649 nan 8.290 nan 0.000 0.548 13 T N 0.811 115.408 114.554 0.071 0.000 2.699 13 T HA -0.264 4.086 4.350 0.000 0.000 0.268 13 T C 2.878 177.614 174.700 0.060 0.000 1.036 13 T CA 2.351 64.491 62.100 0.067 0.000 1.147 13 T CB -0.401 68.501 68.868 0.056 0.000 0.862 13 T HN 0.722 nan 8.240 nan 0.000 0.446 14 S N 1.298 117.031 115.700 0.055 0.000 2.370 14 S HA -0.122 4.348 4.470 0.000 0.000 0.226 14 S C 2.164 176.803 174.600 0.065 0.000 1.033 14 S CA 1.290 59.520 58.200 0.052 0.000 1.011 14 S CB -1.017 62.211 63.200 0.048 0.000 0.852 14 S HN 0.333 nan 8.310 nan 0.000 0.457 15 V N 2.178 122.138 119.914 0.077 0.000 2.358 15 V HA -0.060 4.060 4.120 0.000 0.000 0.246 15 V C 2.546 178.704 176.094 0.107 0.000 1.047 15 V CA 1.660 64.019 62.300 0.097 0.000 1.035 15 V CB -0.838 31.042 31.823 0.094 0.000 0.658 15 V HN 0.464 nan 8.190 nan 0.000 0.452 16 L N 0.582 121.859 121.223 0.090 0.000 2.141 16 L HA -0.114 4.226 4.340 0.000 0.000 0.209 16 L C 2.405 179.281 176.870 0.011 0.000 1.094 16 L CA 1.938 56.814 54.840 0.060 0.000 0.763 16 L CB -0.832 41.271 42.059 0.074 0.000 0.908 16 L HN 0.560 nan 8.230 nan 0.000 0.437 17 T N -3.966 110.597 114.554 0.015 0.000 3.086 17 T HA 0.229 4.579 4.350 0.000 0.000 0.250 17 T C 1.449 176.114 174.700 -0.059 0.000 1.074 17 T CA 0.299 62.385 62.100 -0.022 0.000 0.988 17 T CB 0.364 69.236 68.868 0.007 0.000 0.988 17 T HN 0.412 nan 8.240 nan 0.000 0.530 18 G N 1.076 109.865 108.800 -0.018 0.000 2.233 18 G HA2 0.017 3.977 3.960 0.000 0.000 0.270 18 G HA3 0.017 3.977 3.960 0.000 0.000 0.270 18 G C 1.114 176.030 174.900 0.027 0.000 1.011 18 G CA 0.528 45.638 45.100 0.017 0.000 0.762 18 G HN 1.806 nan 8.290 nan 0.000 0.511 19 G N -2.183 106.632 108.800 0.025 0.000 2.194 19 G HA2 0.072 4.032 3.960 0.000 0.000 0.236 19 G HA3 0.072 4.032 3.960 0.000 0.000 0.236 19 G C 0.955 175.858 174.900 0.004 0.000 0.987 19 G CA 1.419 46.531 45.100 0.021 0.000 0.635 19 G HN 2.367 nan 8.290 nan 0.000 0.520 20 S N -0.301 115.393 115.700 -0.010 0.000 2.590 20 S HA 0.701 5.171 4.470 0.000 0.000 0.282 20 S C 1.324 175.928 174.600 0.007 0.000 1.136 20 S CA 0.293 58.486 58.200 -0.013 0.000 1.030 20 S CB 1.027 64.208 63.200 -0.032 0.000 1.195 20 S HN 0.917 nan 8.310 nan 0.000 0.506 21 R N -0.377 120.133 120.500 0.017 0.000 2.432 21 R HA 0.386 4.726 4.340 0.000 0.000 0.260 21 R C -0.225 176.160 176.300 0.141 0.000 0.935 21 R CA -0.476 55.667 56.100 0.072 0.000 1.080 21 R CB -0.017 30.306 30.300 0.039 0.000 1.155 21 R HN 0.413 nan 8.270 nan 0.000 0.531 22 R N 0.721 121.270 120.500 0.081 0.000 2.778 22 R HA 0.458 4.798 4.340 0.000 0.000 0.277 22 R C -0.643 175.660 176.300 0.005 0.000 0.977 22 R CA -0.860 55.283 56.100 0.072 0.000 0.950 22 R CB 1.965 32.303 30.300 0.063 0.000 1.165 22 R HN -0.043 nan 8.270 nan 0.000 0.474 23 L N 2.020 123.235 121.223 -0.013 0.000 2.361 23 L HA 0.150 4.490 4.340 0.000 0.000 0.278 23 L C 0.277 177.093 176.870 -0.090 0.000 1.113 23 L CA -0.243 54.566 54.840 -0.052 0.000 0.849 23 L CB 0.314 42.333 42.059 -0.068 0.000 1.155 23 L HN 0.475 nan 8.230 nan 0.000 0.452 24 N N 3.915 122.538 118.700 -0.127 0.000 2.482 24 N HA 0.094 4.834 4.740 0.000 0.000 0.242 24 N C 0.956 176.389 175.510 -0.128 0.000 1.100 24 N CA -0.057 52.881 53.050 -0.186 0.000 0.946 24 N CB 0.682 38.916 38.487 -0.422 0.000 1.227 24 N HN 0.525 nan 8.380 nan 0.000 0.508 25 R N 1.891 122.325 120.500 -0.109 0.000 2.193 25 R HA -0.079 4.261 4.340 0.000 0.000 0.229 25 R C 1.644 177.910 176.300 -0.057 0.000 1.110 25 R CA 1.200 57.234 56.100 -0.109 0.000 0.988 25 R CB 0.047 30.286 30.300 -0.102 0.000 0.871 25 R HN 0.502 nan 8.270 nan 0.000 0.458 26 A N 0.706 123.522 122.820 -0.007 0.000 1.898 26 A HA -0.160 4.160 4.320 0.000 0.000 0.216 26 A C 1.566 179.242 177.584 0.153 0.000 1.181 26 A CA 1.283 53.362 52.037 0.069 0.000 0.620 26 A CB -0.478 18.585 19.000 0.105 0.000 0.819 26 A HN 0.237 nan 8.150 nan 0.000 0.442 27 H N -0.114 118.926 119.070 -0.050 0.000 2.389 27 H HA 0.027 4.583 4.556 0.000 0.000 0.299 27 H C 1.892 177.184 175.328 -0.060 0.000 1.081 27 H CA 1.464 57.488 56.048 -0.041 0.000 1.345 27 H CB -0.331 29.414 29.762 -0.028 0.000 1.393 27 H HN 0.497 nan 8.280 nan 0.000 0.520 28 I N -0.868 119.717 120.570 0.026 0.000 2.286 28 I HA -0.170 4.000 4.170 0.000 0.000 0.245 28 I C 2.418 178.455 176.117 -0.133 0.000 1.104 28 I CA 0.641 61.876 61.300 -0.107 0.000 1.397 28 I CB -0.193 37.624 38.000 -0.305 0.000 1.072 28 I HN 0.077 nan 8.210 nan 0.000 0.417 29 V N 1.007 120.857 119.914 -0.106 0.000 2.594 29 V HA -0.259 3.861 4.120 0.000 0.000 0.253 29 V C 2.495 178.560 176.094 -0.048 0.000 1.069 29 V CA 2.079 64.335 62.300 -0.073 0.000 1.082 29 V CB -0.295 31.517 31.823 -0.018 0.000 0.680 29 V HN 0.433 nan 8.190 nan 0.000 0.469 30 E N 0.293 120.471 120.200 -0.036 0.000 2.072 30 E HA -0.162 4.188 4.350 0.000 0.000 0.191 30 E C 1.914 178.473 176.600 -0.068 0.000 0.985 30 E CA 1.821 58.196 56.400 -0.042 0.000 0.801 30 E CB -0.454 29.218 29.700 -0.046 0.000 0.750 30 E HN 0.641 nan 8.360 nan 0.000 0.452 31 L N -0.707 120.485 121.223 -0.051 0.000 2.131 31 L HA -0.062 4.278 4.340 0.000 0.000 0.206 31 L C 2.464 179.289 176.870 -0.076 0.000 1.087 31 L CA 0.492 55.315 54.840 -0.027 0.000 0.767 31 L CB -0.355 41.734 42.059 0.050 0.000 0.917 31 L HN 0.005 nan 8.230 nan 0.000 0.441 32 V N 0.208 120.027 119.914 -0.158 0.000 2.282 32 V HA -0.352 3.768 4.120 0.000 0.000 0.249 32 V C 2.747 178.510 176.094 -0.552 0.000 1.057 32 V CA 2.076 64.112 62.300 -0.439 0.000 1.032 32 V CB -0.675 30.795 31.823 -0.589 0.000 0.645 32 V HN 0.474 nan 8.190 nan 0.000 0.447 33 R N -0.349 119.829 120.500 -0.536 0.000 2.081 33 R HA -0.213 4.127 4.340 0.000 0.000 0.235 33 R C 2.373 178.453 176.300 -0.367 0.000 1.131 33 R CA 1.929 57.604 56.100 -0.708 0.000 0.960 33 R CB -0.202 29.909 30.300 -0.315 0.000 0.856 33 R HN 0.626 nan 8.270 nan 0.000 0.436 34 Q N -0.600 119.085 119.800 -0.192 0.000 2.124 34 Q HA -0.166 4.175 4.340 0.000 0.000 0.202 34 Q C 2.361 178.331 176.000 -0.049 0.000 0.977 34 Q CA 1.602 57.351 55.803 -0.090 0.000 0.850 34 Q CB -0.015 28.693 28.738 -0.050 0.000 0.901 34 Q HN 0.456 nan 8.270 nan 0.000 0.429 35 C N 0.217 119.494 119.300 -0.039 0.000 2.453 35 C HA -0.040 4.420 4.460 0.000 0.000 0.277 35 C C 2.879 177.935 174.990 0.110 0.000 1.262 35 C CA 0.645 59.709 59.018 0.077 0.000 1.718 35 C CB -1.133 26.730 27.740 0.206 0.000 2.031 35 C HN 0.618 nan 8.230 nan 0.000 0.480 36 A N -0.196 122.623 122.820 -0.001 0.000 1.978 36 A HA -0.288 4.032 4.320 0.000 0.000 0.220 36 A C 2.133 179.755 177.584 0.063 0.000 1.170 36 A CA 1.915 53.962 52.037 0.017 0.000 0.636 36 A CB -0.729 18.110 19.000 -0.267 0.000 0.810 36 A HN 0.757 nan 8.150 nan 0.000 0.448 37 Q N -0.627 119.173 119.800 0.001 0.000 2.119 37 Q HA -0.093 4.247 4.340 0.000 0.000 0.201 37 Q C 1.964 178.024 176.000 0.100 0.000 0.972 37 Q CA 1.352 57.180 55.803 0.042 0.000 0.847 37 Q CB -0.177 28.566 28.738 0.010 0.000 0.903 37 Q HN 0.743 nan 8.270 nan 0.000 0.433 38 L N -0.680 120.623 121.223 0.134 0.000 2.072 38 L HA -0.172 4.168 4.340 0.000 0.000 0.205 38 L C 2.683 179.684 176.870 0.218 0.000 1.079 38 L CA 1.020 55.998 54.840 0.231 0.000 0.752 38 L CB -0.821 41.358 42.059 0.200 0.000 0.906 38 L HN 0.394 nan 8.230 nan 0.000 0.436 39 H N 0.912 120.043 119.070 0.103 0.000 2.319 39 H HA -0.183 4.373 4.556 0.000 0.000 0.299 39 H C 2.104 177.453 175.328 0.035 0.000 1.092 39 H CA 1.827 57.918 56.048 0.071 0.000 1.302 39 H CB 0.332 30.141 29.762 0.079 0.000 1.373 39 H HN 0.317 nan 8.280 nan 0.000 0.497 40 A N 0.926 123.857 122.820 0.186 0.000 1.972 40 A HA -0.001 4.319 4.320 0.000 0.000 0.219 40 A C 2.450 180.033 177.584 -0.001 0.000 1.169 40 A CA 1.370 53.467 52.037 0.100 0.000 0.635 40 A CB -0.750 18.321 19.000 0.118 0.000 0.810 40 A HN 0.527 nan 8.150 nan 0.000 0.446 41 A N -1.826 120.984 122.820 -0.016 0.000 2.259 41 A HA 0.418 4.738 4.320 0.000 0.000 0.208 41 A C 1.701 179.105 177.584 -0.301 0.000 1.201 41 A CA 1.166 53.139 52.037 -0.106 0.000 0.824 41 A CB -0.987 17.992 19.000 -0.034 0.000 0.838 41 A HN 1.829 nan 8.150 nan 0.000 0.485 42 G N -1.636 107.004 108.800 -0.265 0.000 2.194 42 G HA2 -0.199 3.761 3.960 0.000 0.000 0.236 42 G HA3 -0.199 3.761 3.960 0.000 0.000 0.236 42 G C 0.222 174.945 174.900 -0.295 0.000 0.987 42 G CA 0.196 45.118 45.100 -0.298 0.000 0.635 42 G HN 0.632 nan 8.290 nan 0.000 0.520 43 H N 0.407 119.429 119.070 -0.080 0.000 2.544 43 H HA 0.580 5.136 4.556 0.000 0.000 0.365 43 H C 0.745 176.027 175.328 -0.076 0.000 1.268 43 H CA 0.044 56.060 56.048 -0.054 0.000 1.400 43 H CB 0.528 30.281 29.762 -0.014 0.000 1.538 43 H HN 0.325 nan 8.280 nan 0.000 0.597 44 R N 1.254 121.822 120.500 0.112 0.000 2.393 44 R HA 0.406 4.746 4.340 0.000 0.000 0.315 44 R C -0.593 175.741 176.300 0.058 0.000 0.952 44 R CA -0.645 55.483 56.100 0.047 0.000 0.842 44 R CB 1.370 31.680 30.300 0.017 0.000 1.163 44 R HN 0.317 nan 8.270 nan 0.000 0.450 45 I N 3.643 124.257 120.570 0.073 0.000 2.433 45 I HA 0.396 4.566 4.170 0.000 0.000 0.292 45 I C -0.103 176.000 176.117 -0.023 0.000 1.001 45 I CA -1.021 60.305 61.300 0.043 0.000 1.119 45 I CB 1.819 39.877 38.000 0.097 0.000 1.289 45 I HN 0.301 nan 8.210 nan 0.000 0.438 46 V N 6.189 126.075 119.914 -0.046 0.000 2.604 46 V HA 0.509 4.629 4.120 0.000 0.000 0.305 46 V C -0.061 175.964 176.094 -0.115 0.000 1.043 46 V CA -0.664 61.581 62.300 -0.090 0.000 0.888 46 V CB 2.701 34.478 31.823 -0.077 0.000 0.995 46 V HN 0.368 nan 8.190 nan 0.000 0.429 47 I N 4.542 124.998 120.570 -0.191 0.000 2.354 47 I HA 0.456 4.626 4.170 0.000 0.000 0.292 47 I C -0.264 175.702 176.117 -0.251 0.000 0.989 47 I CA -0.581 60.558 61.300 -0.267 0.000 1.188 47 I CB 1.827 39.520 38.000 -0.512 0.000 1.342 47 I HN 0.272 nan 8.210 nan 0.000 0.457 48 V N 5.353 125.158 119.914 -0.182 0.000 2.350 48 V HA 0.348 4.468 4.120 0.000 0.000 0.285 48 V C 0.223 176.259 176.094 -0.097 0.000 1.014 48 V CA -0.406 61.817 62.300 -0.129 0.000 0.831 48 V CB 1.765 33.542 31.823 -0.076 0.000 1.000 48 V HN 0.842 nan 8.190 nan 0.000 0.433 49 T N 3.972 118.473 114.554 -0.088 0.000 2.797 49 T HA 0.570 4.921 4.350 0.000 0.000 0.279 49 T C 0.282 175.034 174.700 0.087 0.000 0.991 49 T CA -0.184 61.941 62.100 0.042 0.000 0.979 49 T CB 1.326 70.263 68.868 0.115 0.000 0.943 49 T HN 0.662 nan 8.240 nan 0.000 0.444 50 S N 2.278 118.048 115.700 0.117 0.000 2.566 50 S HA 0.692 5.162 4.470 0.000 0.000 0.277 50 S C 1.351 176.024 174.600 0.123 0.000 1.150 50 S CA -0.015 58.243 58.200 0.096 0.000 1.032 50 S CB 0.222 63.468 63.200 0.076 0.000 1.157 50 S HN 1.589 nan 8.310 nan 0.000 0.507 51 G N -0.176 108.678 108.800 0.090 0.000 2.147 51 G HA2 -0.158 3.802 3.960 0.000 0.000 0.244 51 G HA3 -0.158 3.802 3.960 0.000 0.000 0.244 51 G C 0.671 175.614 174.900 0.072 0.000 1.005 51 G CA 0.616 45.765 45.100 0.082 0.000 0.713 51 G HN 0.890 nan 8.290 nan 0.000 0.515 52 A N -0.451 122.410 122.820 0.068 0.000 1.898 52 A HA 0.390 4.710 4.320 0.000 0.000 0.214 52 A C 2.293 179.898 177.584 0.035 0.000 1.183 52 A CA 1.744 53.814 52.037 0.054 0.000 0.622 52 A CB -0.200 18.831 19.000 0.052 0.000 0.824 52 A HN 0.728 nan 8.150 nan 0.000 0.444 53 I N -0.023 120.569 120.570 0.037 0.000 2.353 53 I HA -0.198 3.972 4.170 0.000 0.000 0.248 53 I C 2.904 179.039 176.117 0.031 0.000 1.119 53 I CA 0.921 62.239 61.300 0.031 0.000 1.417 53 I CB -0.260 37.761 38.000 0.035 0.000 1.078 53 I HN 0.316 nan 8.210 nan 0.000 0.421 54 A N 0.853 123.698 122.820 0.041 0.000 1.892 54 A HA -0.267 4.053 4.320 0.000 0.000 0.218 54 A C 2.542 180.137 177.584 0.018 0.000 1.188 54 A CA 2.262 54.328 52.037 0.048 0.000 0.631 54 A CB -1.075 17.956 19.000 0.053 0.000 0.822 54 A HN 0.429 nan 8.150 nan 0.000 0.447 55 A N -0.756 122.069 122.820 0.009 0.000 1.933 55 A HA 0.146 4.466 4.320 0.000 0.000 0.218 55 A C 2.408 179.980 177.584 -0.021 0.000 1.175 55 A CA 1.937 53.967 52.037 -0.013 0.000 0.628 55 A CB -1.352 17.641 19.000 -0.012 0.000 0.814 55 A HN 0.757 nan 8.150 nan 0.000 0.444 56 G N -0.466 108.327 108.800 -0.012 0.000 2.433 56 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 56 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 56 G C 1.757 176.620 174.900 -0.062 0.000 1.186 56 G CA 0.823 45.919 45.100 -0.007 0.000 0.779 56 G HN 0.538 nan 8.290 nan 0.000 0.543 57 R N 0.272 120.711 120.500 -0.101 0.000 2.083 57 R HA -0.090 4.250 4.340 0.000 0.000 0.237 57 R C 2.466 178.372 176.300 -0.658 0.000 1.137 57 R CA 1.531 57.494 56.100 -0.227 0.000 0.951 57 R CB -0.436 29.828 30.300 -0.059 0.000 0.851 57 R HN 0.567 nan 8.270 nan 0.000 0.434 58 E N 0.099 119.932 120.200 -0.612 0.000 2.017 58 E HA -0.265 4.085 4.350 0.000 0.000 0.193 58 E C 1.970 178.358 176.600 -0.354 0.000 0.997 58 E CA 1.484 57.474 56.400 -0.684 0.000 0.804 58 E CB -0.155 29.416 29.700 -0.215 0.000 0.757 58 E HN 0.340 nan 8.360 nan 0.000 0.448 59 H N 0.090 119.018 119.070 -0.238 0.000 2.422 59 H HA -0.056 4.500 4.556 0.000 0.000 0.298 59 H C 1.728 176.973 175.328 -0.138 0.000 1.098 59 H CA 1.568 57.530 56.048 -0.144 0.000 1.315 59 H CB -0.027 29.680 29.762 -0.092 0.000 1.382 59 H HN 0.174 nan 8.280 nan 0.000 0.523 60 L N -0.974 120.147 121.223 -0.170 0.000 2.591 60 L HA 0.162 4.503 4.340 0.000 0.000 0.228 60 L C 1.211 177.977 176.870 -0.173 0.000 1.133 60 L CA 0.462 55.202 54.840 -0.166 0.000 0.880 60 L CB 0.038 42.046 42.059 -0.086 0.000 1.033 60 L HN 0.592 nan 8.230 nan 0.000 0.450 61 G N -0.562 108.091 108.800 -0.245 0.000 2.212 61 G HA2 -0.333 3.627 3.960 0.000 0.000 0.255 61 G HA3 -0.333 3.627 3.960 0.000 0.000 0.255 61 G C -0.011 174.887 174.900 -0.003 0.000 1.062 61 G CA -0.289 44.733 45.100 -0.130 0.000 0.815 61 G HN 0.380 nan 8.290 nan 0.000 0.497 62 Y N -2.491 117.805 120.300 -0.008 0.000 2.976 62 Y HA -0.169 4.381 4.550 0.000 0.000 0.184 62 Y C -0.920 174.978 175.900 -0.004 0.000 1.493 62 Y CA 0.378 58.476 58.100 -0.002 0.000 0.851 62 Y CB -1.572 36.886 38.460 -0.003 0.000 1.355 62 Y HN 0.502 nan 8.280 nan 0.000 0.382 63 P HA 0.218 nan 4.420 nan 0.000 0.282 63 P C -0.318 177.015 177.300 0.054 0.000 1.249 63 P CA -0.577 62.552 63.100 0.048 0.000 0.806 63 P CB 1.463 33.171 31.700 0.014 0.000 0.984 64 E N 2.470 122.695 120.200 0.042 0.000 2.217 64 E HA 0.289 4.639 4.350 0.000 0.000 0.279 64 E C -1.167 175.448 176.600 0.027 0.000 1.068 64 E CA -0.002 56.418 56.400 0.035 0.000 0.882 64 E CB -0.367 29.349 29.700 0.026 0.000 1.039 64 E HN 0.328 nan 8.360 nan 0.000 0.418 65 L N 6.177 127.416 121.223 0.028 0.000 2.362 65 L HA 0.557 4.897 4.340 0.000 0.000 0.271 65 L C -1.887 174.996 176.870 0.020 0.000 1.002 65 L CA -2.492 52.361 54.840 0.022 0.000 0.818 65 L CB 1.786 43.858 42.059 0.022 0.000 1.298 65 L HN 0.609 nan 8.230 nan 0.000 0.420 66 P HA 0.023 nan 4.420 nan 0.000 0.267 66 P C -0.555 176.756 177.300 0.017 0.000 1.200 66 P CA -0.373 62.736 63.100 0.016 0.000 0.772 66 P CB 0.719 32.427 31.700 0.013 0.000 0.855 67 A N 2.448 125.278 122.820 0.016 0.000 2.981 67 A HA 0.416 4.736 4.320 0.000 0.000 0.280 67 A C 0.817 178.411 177.584 0.016 0.000 1.743 67 A CA 0.061 52.109 52.037 0.017 0.000 1.430 67 A CB -1.295 17.714 19.000 0.016 0.000 1.085 67 A HN 0.657 nan 8.150 nan 0.000 0.597 68 T N -2.687 111.876 114.554 0.016 0.000 2.864 68 T HA 0.573 4.923 4.350 0.000 0.000 0.289 68 T C 0.725 175.435 174.700 0.017 0.000 1.082 68 T CA -0.514 61.596 62.100 0.016 0.000 1.009 68 T CB 0.616 69.492 68.868 0.014 0.000 1.234 68 T HN 0.028 nan 8.240 nan 0.000 0.526 69 I N 0.816 121.396 120.570 0.016 0.000 2.500 69 I HA 0.150 4.320 4.170 0.000 0.000 0.252 69 I C 2.878 179.005 176.117 0.017 0.000 1.142 69 I CA 1.207 62.517 61.300 0.017 0.000 1.451 69 I CB -0.878 37.133 38.000 0.017 0.000 1.093 69 I HN 0.843 nan 8.210 nan 0.000 0.430 70 A N -0.027 122.802 122.820 0.016 0.000 1.972 70 A HA -0.151 4.169 4.320 0.000 0.000 0.219 70 A C 2.485 180.078 177.584 0.016 0.000 1.169 70 A CA 1.982 54.028 52.037 0.015 0.000 0.635 70 A CB -0.729 18.279 19.000 0.014 0.000 0.810 70 A HN 0.383 nan 8.150 nan 0.000 0.446 71 S N -0.333 115.377 115.700 0.017 0.000 2.345 71 S HA -0.118 4.352 4.470 0.000 0.000 0.220 71 S C 1.969 176.581 174.600 0.019 0.000 1.031 71 S CA 1.439 59.650 58.200 0.018 0.000 0.996 71 S CB -0.225 62.986 63.200 0.019 0.000 0.882 71 S HN 0.610 nan 8.310 nan 0.000 0.445 72 K N 0.919 121.331 120.400 0.021 0.000 2.152 72 K HA -0.119 4.201 4.320 0.000 0.000 0.206 72 K C 2.368 178.981 176.600 0.021 0.000 1.048 72 K CA 1.184 57.484 56.287 0.022 0.000 0.933 72 K CB -0.146 32.368 32.500 0.023 0.000 0.721 72 K HN 0.443 nan 8.250 nan 0.000 0.447 73 Q N 0.312 120.124 119.800 0.019 0.000 2.096 73 Q HA -0.117 4.223 4.340 0.000 0.000 0.197 73 Q C 2.248 178.258 176.000 0.017 0.000 0.964 73 Q CA 0.973 56.786 55.803 0.018 0.000 0.838 73 Q CB -0.132 28.616 28.738 0.017 0.000 0.906 73 Q HN 0.266 nan 8.270 nan 0.000 0.444 74 L N -0.804 120.429 121.223 0.017 0.000 2.046 74 L HA -0.119 4.221 4.340 0.000 0.000 0.208 74 L C 1.902 178.782 176.870 0.017 0.000 1.077 74 L CA 1.668 56.518 54.840 0.016 0.000 0.747 74 L CB -0.711 41.357 42.059 0.015 0.000 0.896 74 L HN 0.086 nan 8.230 nan 0.000 0.432 75 L N 0.255 121.488 121.223 0.017 0.000 2.083 75 L HA -0.159 4.181 4.340 0.000 0.000 0.209 75 L C 2.884 179.765 176.870 0.017 0.000 1.083 75 L CA 1.260 56.110 54.840 0.016 0.000 0.752 75 L CB -0.934 41.135 42.059 0.017 0.000 0.899 75 L HN 0.496 nan 8.230 nan 0.000 0.433 76 A N -0.232 122.599 122.820 0.019 0.000 1.969 76 A HA -0.094 4.226 4.320 0.000 0.000 0.218 76 A C 2.516 180.111 177.584 0.018 0.000 1.169 76 A CA 1.480 53.529 52.037 0.021 0.000 0.635 76 A CB -0.538 18.476 19.000 0.023 0.000 0.810 76 A HN 0.398 nan 8.150 nan 0.000 0.445 77 A N -0.469 122.361 122.820 0.016 0.000 1.858 77 A HA -0.004 4.316 4.320 0.000 0.000 0.216 77 A C 2.233 179.823 177.584 0.010 0.000 1.190 77 A CA 1.805 53.850 52.037 0.013 0.000 0.617 77 A CB -0.972 18.036 19.000 0.014 0.000 0.827 77 A HN 0.358 nan 8.150 nan 0.000 0.443 78 V N -0.140 119.782 119.914 0.014 0.000 2.295 78 V HA -0.161 3.959 4.120 0.000 0.000 0.246 78 V C 2.812 178.896 176.094 -0.018 0.000 1.049 78 V CA 2.068 64.376 62.300 0.014 0.000 1.024 78 V CB -1.378 30.475 31.823 0.050 0.000 0.648 78 V HN 0.619 nan 8.190 nan 0.000 0.447 79 G N -1.061 107.736 108.800 -0.005 0.000 2.408 79 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 79 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 79 G C 1.513 176.411 174.900 -0.003 0.000 1.150 79 G CA 0.939 46.032 45.100 -0.012 0.000 0.776 79 G HN 0.492 nan 8.290 nan 0.000 0.542 80 Q N 1.203 121.010 119.800 0.012 0.000 2.170 80 Q HA -0.082 4.258 4.340 0.000 0.000 0.203 80 Q C 2.605 178.618 176.000 0.021 0.000 0.976 80 Q CA 1.969 57.790 55.803 0.029 0.000 0.858 80 Q CB -0.585 28.169 28.738 0.027 0.000 0.907 80 Q HN 0.415 nan 8.270 nan 0.000 0.433 81 S N -0.531 115.165 115.700 -0.007 0.000 2.368 81 S HA -0.144 4.326 4.470 0.000 0.000 0.225 81 S C 1.977 176.547 174.600 -0.051 0.000 1.030 81 S CA 0.896 59.082 58.200 -0.024 0.000 0.999 81 S CB -0.179 62.997 63.200 -0.041 0.000 0.844 81 S HN 0.394 nan 8.310 nan 0.000 0.459 82 R N 0.450 120.890 120.500 -0.100 0.000 2.075 82 R HA 0.084 4.424 4.340 0.000 0.000 0.232 82 R C 2.426 178.694 176.300 -0.053 0.000 1.126 82 R CA 1.129 57.144 56.100 -0.142 0.000 0.963 82 R CB -1.048 29.121 30.300 -0.218 0.000 0.858 82 R HN 0.462 nan 8.270 nan 0.000 0.435 83 L N 0.399 121.626 121.223 0.008 0.000 2.017 83 L HA -0.208 4.133 4.340 0.000 0.000 0.208 83 L C 2.392 179.376 176.870 0.190 0.000 1.073 83 L CA 1.128 56.020 54.840 0.088 0.000 0.745 83 L CB -0.247 41.913 42.059 0.168 0.000 0.894 83 L HN 0.119 nan 8.230 nan 0.000 0.432 84 I N -0.521 120.156 120.570 0.179 0.000 2.439 84 I HA -0.271 3.899 4.170 0.000 0.000 0.251 84 I C 2.434 178.650 176.117 0.166 0.000 1.139 84 I CA 1.277 62.708 61.300 0.217 0.000 1.438 84 I CB -0.246 37.830 38.000 0.126 0.000 1.085 84 I HN 0.285 nan 8.210 nan 0.000 0.427 85 Q N -0.023 119.824 119.800 0.078 0.000 2.045 85 Q HA -0.252 4.088 4.340 0.000 0.000 0.206 85 Q C 2.372 178.403 176.000 0.051 0.000 0.991 85 Q CA 2.232 58.063 55.803 0.046 0.000 0.851 85 Q CB -0.389 28.343 28.738 -0.010 0.000 0.911 85 Q HN 0.531 nan 8.270 nan 0.000 0.418 86 L N -0.625 120.593 121.223 -0.008 0.000 1.956 86 L HA -0.271 4.069 4.340 0.000 0.000 0.216 86 L C 2.167 178.997 176.870 -0.066 0.000 1.073 86 L CA 1.915 56.687 54.840 -0.113 0.000 0.762 86 L CB -0.483 41.415 42.059 -0.269 0.000 0.889 86 L HN 0.467 nan 8.230 nan 0.000 0.433 87 W N -0.160 121.191 121.300 0.086 0.000 2.338 87 W HA -0.253 4.408 4.660 0.000 0.000 0.304 87 W C 2.734 179.406 176.519 0.255 0.000 1.212 87 W CA 1.086 58.539 57.345 0.181 0.000 1.264 87 W CB -0.204 29.370 29.460 0.190 0.000 1.142 87 W HN 0.264 nan 8.180 nan 0.000 0.512 88 E N 0.638 121.069 120.200 0.385 0.000 2.051 88 E HA -0.232 4.118 4.350 0.000 0.000 0.192 88 E C 1.890 178.623 176.600 0.223 0.000 0.991 88 E CA 1.651 58.217 56.400 0.277 0.000 0.799 88 E CB -0.319 29.488 29.700 0.178 0.000 0.748 88 E HN 0.440 nan 8.360 nan 0.000 0.449 89 Q N 0.109 119.994 119.800 0.141 0.000 2.050 89 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 89 Q C 2.548 178.590 176.000 0.071 0.000 0.980 89 Q CA 1.399 57.249 55.803 0.078 0.000 0.840 89 Q CB -0.087 28.667 28.738 0.026 0.000 0.898 89 Q HN 0.288 nan 8.270 nan 0.000 0.424 90 L N -0.779 120.477 121.223 0.055 0.000 2.083 90 L HA -0.151 4.189 4.340 0.000 0.000 0.209 90 L C 2.068 178.996 176.870 0.098 0.000 1.083 90 L CA 0.998 55.845 54.840 0.013 0.000 0.752 90 L CB -0.307 41.687 42.059 -0.109 0.000 0.899 90 L HN 0.219 nan 8.230 nan 0.000 0.433 91 F N 0.151 120.210 119.950 0.182 0.000 2.325 91 F HA -0.176 4.351 4.527 0.000 0.000 0.299 91 F C 2.839 178.713 175.800 0.124 0.000 1.090 91 F CA 1.227 59.344 58.000 0.196 0.000 1.392 91 F CB -0.060 39.026 39.000 0.144 0.000 1.053 91 F HN 0.138 nan 8.300 nan 0.000 0.521 92 S N -0.060 115.778 115.700 0.230 0.000 2.481 92 S HA -0.110 4.360 4.470 0.000 0.000 0.231 92 S C 1.825 176.427 174.600 0.003 0.000 0.996 92 S CA 0.577 58.833 58.200 0.095 0.000 0.942 92 S CB -0.907 62.340 63.200 0.078 0.000 0.768 92 S HN 0.428 nan 8.310 nan 0.000 0.520 93 I N -0.131 120.407 120.570 -0.053 0.000 2.423 93 I HA -0.155 4.015 4.170 0.000 0.000 0.254 93 I C 1.148 176.949 176.117 -0.527 0.000 1.151 93 I CA 1.302 62.413 61.300 -0.316 0.000 1.421 93 I CB -0.295 37.426 38.000 -0.465 0.000 1.079 93 I HN 0.335 nan 8.210 nan 0.000 0.431 94 Y N 0.289 120.595 120.300 0.009 0.000 2.607 94 Y HA 0.375 4.925 4.550 0.000 0.000 0.266 94 Y C 1.541 177.443 175.900 0.004 0.000 1.178 94 Y CA -0.080 58.029 58.100 0.016 0.000 1.226 94 Y CB 0.187 38.666 38.460 0.032 0.000 1.144 94 Y HN 0.153 nan 8.280 nan 0.000 0.528 95 G N 1.583 110.409 108.800 0.043 0.000 2.323 95 G HA2 -0.307 3.653 3.960 0.000 0.000 0.292 95 G HA3 -0.307 3.653 3.960 0.000 0.000 0.292 95 G C -0.253 174.567 174.900 -0.133 0.000 1.040 95 G CA 0.246 45.319 45.100 -0.044 0.000 0.942 95 G HN 0.412 nan 8.290 nan 0.000 0.506 96 I N 0.592 121.104 120.570 -0.097 0.000 2.474 96 I HA 0.398 4.568 4.170 0.000 0.000 0.294 96 I C 0.273 176.250 176.117 -0.232 0.000 1.005 96 I CA -1.180 59.986 61.300 -0.224 0.000 1.113 96 I CB 1.425 39.308 38.000 -0.195 0.000 1.289 96 I HN 0.068 nan 8.210 nan 0.000 0.436 97 H N 4.578 123.602 119.070 -0.077 0.000 2.482 97 H HA 0.572 5.128 4.556 0.000 0.000 0.344 97 H C -0.433 174.800 175.328 -0.159 0.000 1.151 97 H CA -0.510 55.501 56.048 -0.063 0.000 1.300 97 H CB 2.130 31.874 29.762 -0.030 0.000 1.494 97 H HN 0.371 nan 8.280 nan 0.000 0.542 98 V N -0.562 119.372 119.914 0.034 0.000 2.864 98 V HA 0.904 5.024 4.120 0.000 0.000 0.314 98 V C 0.167 176.244 176.094 -0.028 0.000 1.073 98 V CA -0.842 61.414 62.300 -0.074 0.000 0.956 98 V CB 1.841 33.629 31.823 -0.058 0.000 1.023 98 V HN 0.856 nan 8.190 nan 0.000 0.435 99 G N 2.178 110.940 108.800 -0.064 0.000 2.566 99 G HA2 0.549 4.509 3.960 0.000 0.000 0.311 99 G HA3 0.549 4.509 3.960 0.000 0.000 0.311 99 G C -1.187 173.680 174.900 -0.056 0.000 1.322 99 G CA -0.722 44.349 45.100 -0.048 0.000 0.969 99 G HN 0.994 nan 8.290 nan 0.000 0.490 100 Q N 1.871 121.650 119.800 -0.035 0.000 2.296 100 Q HA 0.500 4.840 4.340 0.000 0.000 0.257 100 Q C -0.563 175.414 176.000 -0.038 0.000 0.942 100 Q CA -0.187 55.596 55.803 -0.033 0.000 0.939 100 Q CB 0.738 29.471 28.738 -0.008 0.000 1.198 100 Q HN 0.468 nan 8.270 nan 0.000 0.429 101 M N 5.676 125.247 119.600 -0.049 0.000 2.134 101 M HA 0.390 4.870 4.480 0.000 0.000 0.310 101 M C -1.277 175.002 176.300 -0.035 0.000 0.966 101 M CA -0.499 54.774 55.300 -0.045 0.000 0.922 101 M CB 1.366 33.931 32.600 -0.058 0.000 1.537 101 M HN 0.466 nan 8.290 nan 0.000 0.424 102 L N 6.092 127.303 121.223 -0.021 0.000 2.305 102 L HA 0.707 5.047 4.340 0.000 0.000 0.284 102 L C -1.035 175.831 176.870 -0.006 0.000 1.013 102 L CA -0.983 53.850 54.840 -0.011 0.000 0.819 102 L CB 0.992 43.050 42.059 -0.002 0.000 1.227 102 L HN 0.557 nan 8.230 nan 0.000 0.417 103 L N 1.233 122.456 121.223 -0.001 0.000 2.409 103 L HA 0.959 5.299 4.340 0.000 0.000 0.255 103 L C -0.070 176.813 176.870 0.022 0.000 1.027 103 L CA -0.507 54.339 54.840 0.010 0.000 0.834 103 L CB 1.756 43.819 42.059 0.006 0.000 1.426 103 L HN 0.528 nan 8.230 nan 0.000 0.411 104 T N -3.697 110.878 114.554 0.035 0.000 2.831 104 T HA 0.548 4.898 4.350 0.000 0.000 0.287 104 T C 0.715 175.454 174.700 0.065 0.000 1.070 104 T CA -0.841 61.286 62.100 0.044 0.000 1.010 104 T CB 1.704 70.595 68.868 0.038 0.000 1.264 104 T HN 0.634 nan 8.240 nan 0.000 0.532 105 R N 0.012 120.555 120.500 0.071 0.000 2.127 105 R HA -0.044 4.296 4.340 0.000 0.000 0.238 105 R C 2.602 178.964 176.300 0.103 0.000 1.134 105 R CA 1.304 57.461 56.100 0.096 0.000 0.975 105 R CB -0.927 29.424 30.300 0.085 0.000 0.865 105 R HN 0.792 nan 8.270 nan 0.000 0.447 106 A N 1.503 124.370 122.820 0.078 0.000 2.032 106 A HA -0.190 4.130 4.320 0.000 0.000 0.221 106 A C 1.390 179.023 177.584 0.082 0.000 1.165 106 A CA 1.656 53.736 52.037 0.073 0.000 0.645 106 A CB -0.253 18.778 19.000 0.051 0.000 0.807 106 A HN 0.220 nan 8.150 nan 0.000 0.453 107 D N -1.144 119.306 120.400 0.084 0.000 2.349 107 D HA 0.075 4.715 4.640 0.000 0.000 0.224 107 D C 0.737 177.124 176.300 0.145 0.000 1.029 107 D CA 0.709 54.759 54.000 0.083 0.000 0.879 107 D CB 0.093 40.925 40.800 0.053 0.000 0.906 107 D HN 0.514 nan 8.370 nan 0.000 0.528 108 M N 0.175 119.899 119.600 0.206 0.000 2.809 108 M HA 0.102 4.582 4.480 0.000 0.000 0.388 108 M C 1.064 177.577 176.300 0.355 0.000 1.248 108 M CA -0.107 55.404 55.300 0.352 0.000 0.885 108 M CB 0.930 33.786 32.600 0.427 0.000 1.386 108 M HN -0.121 nan 8.290 nan 0.000 0.509 109 E N -0.550 119.801 120.200 0.252 0.000 2.340 109 E HA 0.065 4.415 4.350 0.000 0.000 0.194 109 E C -0.321 176.448 176.600 0.281 0.000 0.996 109 E CA 0.371 56.926 56.400 0.259 0.000 0.869 109 E CB 0.432 30.219 29.700 0.145 0.000 0.835 109 E HN 0.299 nan 8.360 nan 0.000 0.493 110 D N 0.628 121.077 120.400 0.083 0.000 2.299 110 D HA 0.134 4.774 4.640 0.000 0.000 0.243 110 D C 0.450 176.378 176.300 -0.619 0.000 0.982 110 D CA -0.618 53.246 54.000 -0.226 0.000 0.924 110 D CB 1.823 42.531 40.800 -0.153 0.000 1.238 110 D HN -0.096 nan 8.370 nan 0.000 0.484 111 R N 0.871 120.645 120.500 -1.209 0.000 2.091 111 R HA -0.181 4.159 4.340 0.000 0.000 0.238 111 R C 1.361 177.443 176.300 -0.363 0.000 1.136 111 R CA 1.872 57.325 56.100 -1.079 0.000 0.959 111 R CB -0.046 29.669 30.300 -0.976 0.000 0.856 111 R HN 0.396 nan 8.270 nan 0.000 0.437 112 E N -0.219 119.820 120.200 -0.268 0.000 2.023 112 E HA -0.159 4.191 4.350 0.000 0.000 0.196 112 E C 2.138 178.702 176.600 -0.060 0.000 1.003 112 E CA 1.802 58.125 56.400 -0.129 0.000 0.809 112 E CB -0.164 29.470 29.700 -0.110 0.000 0.755 112 E HN 0.288 nan 8.360 nan 0.000 0.449 113 R N -0.498 119.980 120.500 -0.037 0.000 2.096 113 R HA -0.104 4.236 4.340 0.000 0.000 0.235 113 R C 2.283 178.617 176.300 0.056 0.000 1.127 113 R CA 1.223 57.329 56.100 0.010 0.000 0.968 113 R CB -0.409 29.908 30.300 0.030 0.000 0.861 113 R HN 0.188 nan 8.270 nan 0.000 0.440 114 F N 1.392 121.310 119.950 -0.052 0.000 2.102 114 F HA -0.159 4.368 4.527 0.000 0.000 0.298 114 F C 1.865 177.656 175.800 -0.015 0.000 1.105 114 F CA 1.414 59.418 58.000 0.005 0.000 1.239 114 F CB -0.137 38.904 39.000 0.068 0.000 0.991 114 F HN -0.107 nan 8.300 nan 0.000 0.474 115 L N 0.386 121.658 121.223 0.081 0.000 2.083 115 L HA -0.258 4.082 4.340 0.000 0.000 0.209 115 L C 2.524 179.336 176.870 -0.097 0.000 1.083 115 L CA 1.481 56.309 54.840 -0.020 0.000 0.752 115 L CB -0.988 41.085 42.059 0.024 0.000 0.899 115 L HN 0.342 nan 8.230 nan 0.000 0.433 116 N N 0.711 119.367 118.700 -0.073 0.000 2.069 116 N HA -0.233 4.507 4.740 0.000 0.000 0.191 116 N C 1.834 177.282 175.510 -0.104 0.000 1.031 116 N CA 1.831 54.837 53.050 -0.073 0.000 0.852 116 N CB 0.093 38.551 38.487 -0.049 0.000 1.018 116 N HN 0.323 nan 8.380 nan 0.000 0.423 117 A N 1.911 124.646 122.820 -0.142 0.000 1.851 117 A HA -0.191 4.129 4.320 0.000 0.000 0.216 117 A C 2.364 179.821 177.584 -0.210 0.000 1.195 117 A CA 1.675 53.610 52.037 -0.171 0.000 0.622 117 A CB -0.917 17.962 19.000 -0.202 0.000 0.831 117 A HN 0.478 nan 8.150 nan 0.000 0.444 118 R N -0.441 119.865 120.500 -0.323 0.000 2.096 118 R HA -0.221 4.119 4.340 0.000 0.000 0.240 118 R C 1.579 177.791 176.300 -0.148 0.000 1.139 118 R CA 2.191 58.125 56.100 -0.277 0.000 0.952 118 R CB -0.549 29.553 30.300 -0.329 0.000 0.854 118 R HN 0.485 nan 8.270 nan 0.000 0.436 119 D N -0.440 119.890 120.400 -0.117 0.000 2.123 119 D HA -0.125 4.515 4.640 0.000 0.000 0.196 119 D C 1.819 178.078 176.300 -0.068 0.000 0.992 119 D CA 1.860 55.816 54.000 -0.074 0.000 0.833 119 D CB -0.475 40.290 40.800 -0.058 0.000 0.954 119 D HN 0.318 nan 8.370 nan 0.000 0.455 120 T N 1.362 115.871 114.554 -0.076 0.000 2.674 120 T HA -0.138 4.212 4.350 0.000 0.000 0.265 120 T C 1.848 176.508 174.700 -0.067 0.000 1.039 120 T CA 0.528 62.589 62.100 -0.065 0.000 1.150 120 T CB -0.391 68.438 68.868 -0.066 0.000 0.864 120 T HN 0.024 nan 8.240 nan 0.000 0.427 121 L N 1.532 122.705 121.223 -0.083 0.000 2.079 121 L HA -0.052 4.288 4.340 0.000 0.000 0.210 121 L C 2.304 179.136 176.870 -0.064 0.000 1.081 121 L CA 1.701 56.493 54.840 -0.079 0.000 0.752 121 L CB -0.699 41.301 42.059 -0.099 0.000 0.896 121 L HN 0.049 nan 8.230 nan 0.000 0.433 122 R N -0.309 120.154 120.500 -0.062 0.000 2.092 122 R HA 0.042 4.382 4.340 0.000 0.000 0.231 122 R C 2.162 178.440 176.300 -0.036 0.000 1.119 122 R CA 1.210 57.283 56.100 -0.044 0.000 0.970 122 R CB -1.127 29.148 30.300 -0.040 0.000 0.864 122 R HN 0.494 nan 8.270 nan 0.000 0.440 123 A N 1.408 124.205 122.820 -0.039 0.000 1.873 123 A HA -0.091 4.229 4.320 0.000 0.000 0.215 123 A C 2.397 179.965 177.584 -0.028 0.000 1.186 123 A CA 0.969 52.987 52.037 -0.032 0.000 0.616 123 A CB -0.585 18.394 19.000 -0.034 0.000 0.823 123 A HN 0.153 nan 8.150 nan 0.000 0.442 124 L N -0.575 120.628 121.223 -0.034 0.000 1.971 124 L HA -0.250 4.090 4.340 0.000 0.000 0.215 124 L C 2.652 179.513 176.870 -0.016 0.000 1.072 124 L CA 1.626 56.449 54.840 -0.029 0.000 0.758 124 L CB -0.654 41.379 42.059 -0.043 0.000 0.889 124 L HN 0.388 nan 8.230 nan 0.000 0.433 125 L N -0.637 120.573 121.223 -0.022 0.000 2.042 125 L HA -0.254 4.086 4.340 0.000 0.000 0.210 125 L C 2.219 179.080 176.870 -0.014 0.000 1.076 125 L CA 1.097 55.929 54.840 -0.014 0.000 0.749 125 L CB -0.731 41.315 42.059 -0.022 0.000 0.893 125 L HN 0.306 nan 8.230 nan 0.000 0.432 126 D N 0.013 120.402 120.400 -0.017 0.000 2.221 126 D HA -0.149 4.491 4.640 0.000 0.000 0.204 126 D C 1.265 177.558 176.300 -0.011 0.000 0.982 126 D CA 1.072 55.061 54.000 -0.017 0.000 0.857 126 D CB -0.216 40.574 40.800 -0.017 0.000 0.934 126 D HN 0.386 nan 8.370 nan 0.000 0.475 127 N N 0.461 119.161 118.700 -0.000 0.000 2.321 127 N HA 0.068 4.808 4.740 0.000 0.000 0.242 127 N C -0.494 175.045 175.510 0.048 0.000 1.141 127 N CA -0.081 52.978 53.050 0.016 0.000 0.864 127 N CB 0.241 38.734 38.487 0.010 0.000 1.100 127 N HN 0.219 nan 8.380 nan 0.000 0.510 128 N N -0.113 118.612 118.700 0.042 0.000 2.741 128 N HA -0.147 4.593 4.740 0.000 0.000 0.250 128 N C -1.007 174.645 175.510 0.236 0.000 1.115 128 N CA 0.032 53.147 53.050 0.108 0.000 0.724 128 N CB -0.817 37.728 38.487 0.096 0.000 1.090 128 N HN -0.026 nan 8.380 nan 0.000 0.558 129 V N 1.475 121.456 119.914 0.112 0.000 2.394 129 V HA 0.286 4.406 4.120 0.000 0.000 0.282 129 V C 0.713 176.786 176.094 -0.034 0.000 1.031 129 V CA -0.632 61.697 62.300 0.049 0.000 0.881 129 V CB 1.893 33.728 31.823 0.021 0.000 0.982 129 V HN -0.061 nan 8.190 nan 0.000 0.451 130 V N 8.380 128.192 119.914 -0.169 0.000 2.415 130 V HA 0.187 4.307 4.120 0.000 0.000 0.267 130 V C -2.130 173.818 176.094 -0.244 0.000 1.042 130 V CA -1.410 60.723 62.300 -0.277 0.000 1.000 130 V CB 0.886 32.312 31.823 -0.661 0.000 1.015 130 V HN 0.767 nan 8.190 nan 0.000 0.478 131 P HA 0.148 nan 4.420 nan 0.000 0.276 131 P C -0.511 176.661 177.300 -0.213 0.000 1.243 131 P CA -0.030 62.976 63.100 -0.157 0.000 0.768 131 P CB 0.695 32.325 31.700 -0.117 0.000 0.856 132 V N 6.362 126.146 119.914 -0.217 0.000 2.304 132 V HA 0.264 4.384 4.120 0.000 0.000 0.269 132 V C 0.524 176.501 176.094 -0.194 0.000 1.036 132 V CA -0.235 61.889 62.300 -0.292 0.000 0.840 132 V CB 0.037 31.663 31.823 -0.327 0.000 1.036 132 V HN 0.435 nan 8.190 nan 0.000 0.466 133 I N 4.862 125.324 120.570 -0.181 0.000 2.428 133 I HA 0.528 4.698 4.170 0.000 0.000 0.296 133 I C 0.053 176.120 176.117 -0.083 0.000 0.985 133 I CA -0.147 61.087 61.300 -0.110 0.000 1.260 133 I CB 1.752 39.695 38.000 -0.094 0.000 1.389 133 I HN 0.552 nan 8.210 nan 0.000 0.484 134 N N 3.189 121.863 118.700 -0.044 0.000 2.708 134 N HA 0.182 4.922 4.740 0.000 0.000 0.257 134 N C -1.274 174.233 175.510 -0.004 0.000 1.373 134 N CA -0.743 52.298 53.050 -0.015 0.000 0.843 134 N CB 1.875 40.366 38.487 0.007 0.000 1.503 134 N HN 0.545 nan 8.380 nan 0.000 0.504 135 E N 0.524 120.728 120.200 0.006 0.000 2.324 135 E HA 0.090 4.440 4.350 0.000 0.000 0.271 135 E C -0.409 176.200 176.600 0.015 0.000 1.028 135 E CA -0.251 56.156 56.400 0.012 0.000 0.890 135 E CB 0.265 29.975 29.700 0.017 0.000 1.004 135 E HN 0.329 nan 8.360 nan 0.000 0.431 136 N N 4.708 123.417 118.700 0.015 0.000 2.543 136 N HA -0.058 4.682 4.740 0.000 0.000 0.289 136 N C -0.445 175.076 175.510 0.018 0.000 1.223 136 N CA 0.181 53.240 53.050 0.015 0.000 1.080 136 N CB 0.165 38.660 38.487 0.013 0.000 1.450 136 N HN 0.515 nan 8.380 nan 0.000 0.501 137 D N 1.338 121.750 120.400 0.020 0.000 2.183 137 D HA -0.071 4.569 4.640 0.000 0.000 0.203 137 D C 1.503 177.814 176.300 0.019 0.000 0.969 137 D CA 0.686 54.698 54.000 0.021 0.000 0.842 137 D CB 0.103 40.917 40.800 0.023 0.000 0.957 137 D HN 0.592 nan 8.370 nan 0.000 0.484 138 A N 0.527 123.358 122.820 0.018 0.000 1.933 138 A HA -0.057 4.263 4.320 0.000 0.000 0.218 138 A C 1.340 178.933 177.584 0.015 0.000 1.175 138 A CA 0.876 52.923 52.037 0.016 0.000 0.628 138 A CB 0.147 19.156 19.000 0.015 0.000 0.814 138 A HN 0.116 nan 8.150 nan 0.000 0.444 139 V N -0.260 119.663 119.914 0.015 0.000 2.315 139 V HA 0.661 4.781 4.120 0.000 0.000 0.265 139 V C -0.372 175.732 176.094 0.017 0.000 1.019 139 V CA 0.286 62.595 62.300 0.015 0.000 0.824 139 V CB -0.008 31.823 31.823 0.013 0.000 1.072 139 V HN 0.823 nan 8.190 nan 0.000 0.448 140 A N 2.221 125.052 122.820 0.018 0.000 2.547 140 A HA 0.674 4.995 4.320 0.000 0.000 0.300 140 A C -0.107 177.490 177.584 0.021 0.000 1.061 140 A CA -0.252 51.797 52.037 0.021 0.000 0.808 140 A CB 1.082 20.095 19.000 0.022 0.000 1.304 140 A HN 0.688 nan 8.150 nan 0.000 0.393 141 T N 0.344 114.911 114.554 0.021 0.000 2.898 141 T HA 0.535 4.885 4.350 0.000 0.000 0.301 141 T C 1.542 176.256 174.700 0.023 0.000 1.049 141 T CA 0.199 62.312 62.100 0.021 0.000 1.095 141 T CB 1.410 70.291 68.868 0.021 0.000 0.976 141 T HN 1.876 nan 8.240 nan 0.000 0.539 142 A N 1.044 123.877 122.820 0.021 0.000 1.948 142 A HA -0.111 4.209 4.320 0.000 0.000 0.220 142 A C 2.163 179.761 177.584 0.024 0.000 1.177 142 A CA 1.742 53.792 52.037 0.022 0.000 0.636 142 A CB -1.032 17.980 19.000 0.020 0.000 0.815 142 A HN 0.911 nan 8.150 nan 0.000 0.449 143 E N -0.394 119.820 120.200 0.023 0.000 2.265 143 E HA -0.122 4.228 4.350 0.000 0.000 0.196 143 E C 1.635 178.251 176.600 0.028 0.000 0.996 143 E CA 1.334 57.748 56.400 0.024 0.000 0.832 143 E CB -0.271 29.443 29.700 0.023 0.000 0.756 143 E HN 0.917 nan 8.360 nan 0.000 0.491 144 I N -3.310 117.278 120.570 0.031 0.000 4.057 144 I HA 0.209 4.379 4.170 0.000 0.000 0.334 144 I C 0.274 176.414 176.117 0.039 0.000 1.308 144 I CA -0.405 60.917 61.300 0.037 0.000 1.125 144 I CB 0.332 38.354 38.000 0.037 0.000 1.034 144 I HN -0.263 nan 8.210 nan 0.000 0.401 145 K N 1.380 121.801 120.400 0.034 0.000 2.355 145 K HA 0.199 4.519 4.320 0.000 0.000 0.270 145 K C 1.086 177.709 176.600 0.037 0.000 1.003 145 K CA -0.239 56.068 56.287 0.033 0.000 0.957 145 K CB 2.110 34.627 32.500 0.028 0.000 0.939 145 K HN -0.039 nan 8.250 nan 0.000 0.482 146 V N 1.620 121.556 119.914 0.037 0.000 2.427 146 V HA -0.166 3.955 4.120 0.000 0.000 0.248 146 V C 1.535 177.645 176.094 0.028 0.000 1.051 146 V CA 2.309 64.631 62.300 0.037 0.000 1.048 146 V CB -0.698 31.144 31.823 0.032 0.000 0.666 146 V HN 1.227 nan 8.190 nan 0.000 0.456 147 G N 0.205 109.019 108.800 0.023 0.000 2.436 147 G HA2 -0.146 3.814 3.960 0.000 0.000 0.204 147 G HA3 -0.146 3.814 3.960 0.000 0.000 0.204 147 G C -0.064 174.845 174.900 0.015 0.000 1.026 147 G CA 0.141 45.253 45.100 0.019 0.000 0.658 147 G HN 0.704 nan 8.290 nan 0.000 0.499 148 D N -0.651 119.756 120.400 0.011 0.000 2.683 148 D HA 0.261 4.901 4.640 0.000 0.000 0.246 148 D C -0.059 176.242 176.300 0.002 0.000 1.238 148 D CA -0.666 53.339 54.000 0.008 0.000 0.759 148 D CB 0.107 40.909 40.800 0.003 0.000 1.349 148 D HN -0.116 nan 8.370 nan 0.000 0.426 149 N N 0.265 118.967 118.700 0.004 0.000 2.459 149 N HA -0.067 4.673 4.740 0.000 0.000 0.181 149 N C 0.764 176.263 175.510 -0.017 0.000 1.046 149 N CA 0.631 53.680 53.050 -0.003 0.000 0.904 149 N CB -0.003 38.488 38.487 0.006 0.000 0.964 149 N HN 0.369 nan 8.380 nan 0.000 0.444 150 D N 0.632 121.019 120.400 -0.022 0.000 2.084 150 D HA -0.073 4.567 4.640 0.000 0.000 0.194 150 D C 1.434 177.699 176.300 -0.060 0.000 0.990 150 D CA 0.848 54.822 54.000 -0.043 0.000 0.826 150 D CB -0.279 40.492 40.800 -0.048 0.000 0.971 150 D HN 0.274 nan 8.370 nan 0.000 0.453 151 N N 0.700 119.369 118.700 -0.051 0.000 2.166 151 N HA -0.127 4.613 4.740 0.000 0.000 0.186 151 N C 2.023 177.510 175.510 -0.040 0.000 1.019 151 N CA 0.334 53.350 53.050 -0.056 0.000 0.856 151 N CB -0.213 38.253 38.487 -0.035 0.000 0.993 151 N HN 0.124 nan 8.380 nan 0.000 0.426 152 L N 1.670 122.881 121.223 -0.021 0.000 2.083 152 L HA -0.132 4.209 4.340 0.000 0.000 0.209 152 L C 2.455 179.311 176.870 -0.024 0.000 1.083 152 L CA 1.452 56.286 54.840 -0.010 0.000 0.752 152 L CB -0.691 41.364 42.059 -0.005 0.000 0.899 152 L HN 0.168 nan 8.230 nan 0.000 0.433 153 S N -0.891 114.785 115.700 -0.040 0.000 2.402 153 S HA -0.076 4.394 4.470 0.000 0.000 0.229 153 S C 2.134 176.699 174.600 -0.060 0.000 1.021 153 S CA 0.676 58.847 58.200 -0.050 0.000 0.974 153 S CB -0.874 62.295 63.200 -0.052 0.000 0.800 153 S HN 0.473 nan 8.310 nan 0.000 0.484 154 A N 2.292 125.065 122.820 -0.079 0.000 1.902 154 A HA 0.114 4.434 4.320 0.000 0.000 0.217 154 A C 2.318 179.860 177.584 -0.070 0.000 1.181 154 A CA 1.509 53.481 52.037 -0.110 0.000 0.623 154 A CB -0.897 17.999 19.000 -0.174 0.000 0.818 154 A HN 0.553 nan 8.150 nan 0.000 0.443 155 L N -0.927 120.280 121.223 -0.027 0.000 2.141 155 L HA -0.137 4.203 4.340 0.000 0.000 0.209 155 L C 3.036 179.933 176.870 0.046 0.000 1.094 155 L CA 0.900 55.774 54.840 0.058 0.000 0.763 155 L CB -0.552 41.564 42.059 0.096 0.000 0.908 155 L HN 0.426 nan 8.230 nan 0.000 0.437 156 A N 0.253 123.071 122.820 -0.004 0.000 1.898 156 A HA -0.117 4.203 4.320 0.000 0.000 0.216 156 A C 2.575 180.142 177.584 -0.029 0.000 1.181 156 A CA 1.557 53.576 52.037 -0.030 0.000 0.620 156 A CB -0.646 18.326 19.000 -0.047 0.000 0.819 156 A HN 0.368 nan 8.150 nan 0.000 0.442 157 A N -0.003 122.800 122.820 -0.028 0.000 1.908 157 A HA -0.116 4.204 4.320 0.000 0.000 0.218 157 A C 2.131 179.716 177.584 0.003 0.000 1.181 157 A CA 1.607 53.629 52.037 -0.025 0.000 0.627 157 A CB -0.589 18.385 19.000 -0.044 0.000 0.818 157 A HN 0.510 nan 8.150 nan 0.000 0.445 158 I N -0.590 120.001 120.570 0.035 0.000 2.163 158 I HA -0.245 3.925 4.170 0.000 0.000 0.240 158 I C 2.420 178.602 176.117 0.109 0.000 1.081 158 I CA 1.155 62.523 61.300 0.114 0.000 1.353 158 I CB -0.369 37.759 38.000 0.214 0.000 1.054 158 I HN 0.290 nan 8.210 nan 0.000 0.407 159 L N 0.596 121.838 121.223 0.032 0.000 2.042 159 L HA -0.231 4.109 4.340 0.000 0.000 0.210 159 L C 2.645 179.465 176.870 -0.084 0.000 1.076 159 L CA 1.557 56.320 54.840 -0.129 0.000 0.749 159 L CB -0.655 41.279 42.059 -0.209 0.000 0.893 159 L HN 0.261 nan 8.230 nan 0.000 0.432 160 A N -0.544 122.247 122.820 -0.049 0.000 2.167 160 A HA 0.206 4.526 4.320 0.000 0.000 0.214 160 A C 1.601 179.176 177.584 -0.015 0.000 1.151 160 A CA 0.741 52.754 52.037 -0.040 0.000 0.735 160 A CB -0.551 18.425 19.000 -0.040 0.000 0.802 160 A HN 0.535 nan 8.150 nan 0.000 0.467 161 G N -1.085 107.719 108.800 0.006 0.000 2.298 161 G HA2 0.137 4.097 3.960 0.000 0.000 0.287 161 G HA3 0.137 4.097 3.960 0.000 0.000 0.287 161 G C 0.276 175.183 174.900 0.012 0.000 1.075 161 G CA 0.412 45.525 45.100 0.022 0.000 0.960 161 G HN 1.471 nan 8.290 nan 0.000 0.502 162 A N -0.630 122.193 122.820 0.004 0.000 2.304 162 A HA 0.669 4.990 4.320 0.000 0.000 0.271 162 A C 1.141 178.723 177.584 -0.004 0.000 1.091 162 A CA 0.395 52.428 52.037 -0.006 0.000 0.812 162 A CB 0.553 19.541 19.000 -0.019 0.000 1.056 162 A HN 0.278 nan 8.150 nan 0.000 0.489 163 D N 0.062 120.456 120.400 -0.010 0.000 2.262 163 D HA 0.076 4.716 4.640 0.000 0.000 0.212 163 D C -0.021 176.265 176.300 -0.023 0.000 0.964 163 D CA 1.178 55.172 54.000 -0.011 0.000 0.875 163 D CB 0.307 41.099 40.800 -0.013 0.000 0.996 163 D HN 0.535 nan 8.370 nan 0.000 0.497 164 K N 0.382 120.761 120.400 -0.035 0.000 2.469 164 K HA 0.465 4.785 4.320 0.000 0.000 0.254 164 K C -1.353 175.220 176.600 -0.045 0.000 0.939 164 K CA -0.838 55.423 56.287 -0.044 0.000 0.812 164 K CB 2.984 35.451 32.500 -0.055 0.000 1.301 164 K HN -0.154 nan 8.250 nan 0.000 0.433 165 L N 3.088 124.282 121.223 -0.047 0.000 2.333 165 L HA 0.509 4.849 4.340 0.000 0.000 0.280 165 L C -1.749 175.096 176.870 -0.042 0.000 1.004 165 L CA -0.809 54.002 54.840 -0.050 0.000 0.820 165 L CB 1.408 43.428 42.059 -0.065 0.000 1.247 165 L HN 0.554 nan 8.230 nan 0.000 0.416 166 L N 6.343 127.545 121.223 -0.035 0.000 2.342 166 L HA 0.519 4.859 4.340 0.000 0.000 0.276 166 L C -1.361 175.500 176.870 -0.015 0.000 0.997 166 L CA -0.210 54.617 54.840 -0.022 0.000 0.838 166 L CB 1.279 43.327 42.059 -0.019 0.000 1.224 166 L HN 0.578 nan 8.230 nan 0.000 0.416 167 L N 6.644 127.861 121.223 -0.010 0.000 2.352 167 L HA 0.349 4.689 4.340 0.000 0.000 0.272 167 L C -0.243 176.637 176.870 0.016 0.000 1.109 167 L CA -0.356 54.482 54.840 -0.004 0.000 0.952 167 L CB 0.201 42.249 42.059 -0.019 0.000 1.314 167 L HN 0.486 nan 8.230 nan 0.000 0.427 168 L N 2.350 123.587 121.223 0.024 0.000 2.455 168 L HA 0.263 4.603 4.340 0.000 0.000 0.272 168 L C 0.632 177.528 176.870 0.043 0.000 1.174 168 L CA 0.603 55.464 54.840 0.035 0.000 0.869 168 L CB 1.013 43.098 42.059 0.044 0.000 1.130 168 L HN 0.538 nan 8.230 nan 0.000 0.474 169 T N -0.395 114.187 114.554 0.047 0.000 2.696 169 T HA 0.243 4.593 4.350 0.000 0.000 0.291 169 T C -0.583 174.150 174.700 0.055 0.000 1.095 169 T CA -0.592 61.539 62.100 0.051 0.000 1.026 169 T CB 1.530 70.429 68.868 0.052 0.000 1.390 169 T HN 0.701 nan 8.240 nan 0.000 0.513 170 D N 0.971 121.404 120.400 0.055 0.000 2.561 170 D HA 0.220 4.860 4.640 0.000 0.000 0.232 170 D C 0.213 176.547 176.300 0.055 0.000 1.198 170 D CA -0.256 53.775 54.000 0.053 0.000 0.826 170 D CB -0.340 40.490 40.800 0.049 0.000 0.992 170 D HN 0.713 nan 8.370 nan 0.000 0.490 171 Q N -2.194 117.650 119.800 0.074 0.000 2.575 171 Q HA 0.338 4.678 4.340 0.000 0.000 0.290 171 Q C -0.018 176.066 176.000 0.140 0.000 0.963 171 Q CA -1.109 54.757 55.803 0.106 0.000 0.783 171 Q CB 0.955 29.760 28.738 0.110 0.000 1.467 171 Q HN -0.243 nan 8.270 nan 0.000 0.402 172 K N 0.095 120.612 120.400 0.195 0.000 2.127 172 K HA -0.019 4.301 4.320 0.000 0.000 0.208 172 K C 0.653 177.285 176.600 0.053 0.000 1.047 172 K CA 2.488 58.853 56.287 0.129 0.000 0.927 172 K CB -0.395 32.208 32.500 0.172 0.000 0.716 172 K HN 0.773 nan 8.250 nan 0.000 0.450 173 G N -2.031 106.830 108.800 0.101 0.000 2.455 173 G HA2 0.059 4.019 3.960 0.000 0.000 0.223 173 G HA3 0.059 4.019 3.960 0.000 0.000 0.223 173 G C -1.897 173.048 174.900 0.074 0.000 1.226 173 G CA -0.527 44.591 45.100 0.029 0.000 0.948 173 G HN 0.056 nan 8.290 nan 0.000 0.478 174 L N 1.411 122.636 121.223 0.002 0.000 2.313 174 L HA 0.627 4.967 4.340 0.000 0.000 0.282 174 L C -0.823 176.011 176.870 -0.059 0.000 1.092 174 L CA -0.373 54.507 54.840 0.067 0.000 0.831 174 L CB 0.161 42.284 42.059 0.106 0.000 1.159 174 L HN 0.565 nan 8.230 nan 0.000 0.442 175 Y N 1.717 122.027 120.300 0.017 0.000 2.519 175 Y HA 0.180 4.730 4.550 0.000 0.000 0.324 175 Y C 1.902 177.808 175.900 0.010 0.000 1.214 175 Y CA -0.224 57.880 58.100 0.006 0.000 1.260 175 Y CB 1.340 39.805 38.460 0.008 0.000 1.311 175 Y HN 0.679 nan 8.280 nan 0.000 0.505 176 T N -1.559 113.094 114.554 0.166 0.000 3.007 176 T HA 0.353 4.703 4.350 0.000 0.000 0.270 176 T C 0.460 175.218 174.700 0.096 0.000 1.107 176 T CA 0.871 63.029 62.100 0.097 0.000 1.118 176 T CB -0.261 68.650 68.868 0.072 0.000 0.889 176 T HN 0.670 nan 8.240 nan 0.000 0.506 177 A N 0.251 123.145 122.820 0.123 0.000 2.564 177 A HA 0.512 4.832 4.320 0.000 0.000 0.291 177 A C -1.531 176.088 177.584 0.059 0.000 1.102 177 A CA -0.784 51.297 52.037 0.074 0.000 0.660 177 A CB 0.525 19.553 19.000 0.046 0.000 1.283 177 A HN 0.157 nan 8.150 nan 0.000 0.430 178 D N 0.997 121.406 120.400 0.016 0.000 2.382 178 D HA 0.195 4.835 4.640 0.000 0.000 0.259 178 D C -1.364 174.878 176.300 -0.096 0.000 1.224 178 D CA -1.092 52.893 54.000 -0.025 0.000 0.894 178 D CB 1.194 41.985 40.800 -0.016 0.000 1.127 178 D HN 0.168 nan 8.370 nan 0.000 0.487 179 P HA -0.058 nan 4.420 nan 0.000 0.220 179 P C 1.116 178.295 177.300 -0.202 0.000 1.152 179 P CA 0.594 63.486 63.100 -0.346 0.000 0.812 179 P CB 0.391 31.624 31.700 -0.779 0.000 0.792 180 R N 0.501 120.914 120.500 -0.145 0.000 2.189 180 R HA -0.006 4.335 4.340 0.000 0.000 0.223 180 R C 2.190 178.453 176.300 -0.062 0.000 1.092 180 R CA 1.669 57.716 56.100 -0.088 0.000 0.989 180 R CB -0.467 29.796 30.300 -0.061 0.000 0.876 180 R HN 0.328 nan 8.270 nan 0.000 0.457 181 S N -0.781 114.884 115.700 -0.058 0.000 2.540 181 S HA 0.162 4.632 4.470 0.000 0.000 0.218 181 S C 0.241 174.820 174.600 -0.036 0.000 0.977 181 S CA -0.568 57.610 58.200 -0.037 0.000 0.918 181 S CB 0.331 63.517 63.200 -0.025 0.000 0.806 181 S HN 0.082 nan 8.310 nan 0.000 0.496 182 N N 1.952 120.621 118.700 -0.051 0.000 2.478 182 N HA 0.305 5.045 4.740 0.000 0.000 0.291 182 N C -3.081 172.400 175.510 -0.049 0.000 1.090 182 N CA -0.829 52.198 53.050 -0.038 0.000 0.911 182 N CB 2.447 40.920 38.487 -0.024 0.000 1.546 182 N HN 0.065 nan 8.380 nan 0.000 0.500 183 P HA 0.159 nan 4.420 nan 0.000 0.259 183 P C 0.170 177.470 177.300 -0.000 0.000 1.530 183 P CA 0.419 63.506 63.100 -0.021 0.000 1.022 183 P CB 0.320 32.011 31.700 -0.016 0.000 1.514 184 Q N -0.642 119.161 119.800 0.006 0.000 2.141 184 Q HA 0.662 5.002 4.340 0.000 0.000 0.248 184 Q C 0.419 176.442 176.000 0.037 0.000 0.834 184 Q CA -0.136 55.679 55.803 0.020 0.000 1.096 184 Q CB 0.380 nan 28.738 nan 0.000 1.189 184 Q HN 0.312 nan 8.270 nan 0.000 0.471 185 A N 0.689 123.541 122.820 0.054 0.000 2.310 185 A HA 0.645 4.965 4.320 0.000 0.000 0.304 185 A C -0.430 177.283 177.584 0.216 0.000 1.231 185 A CA -0.450 51.650 52.037 0.105 0.000 0.799 185 A CB 0.630 19.677 19.000 0.078 0.000 1.162 185 A HN 0.473 nan 8.150 nan 0.000 0.486 186 E N 0.738 121.037 120.200 0.167 0.000 2.371 186 E HA 0.301 4.651 4.350 0.000 0.000 0.257 186 E C -0.160 176.485 176.600 0.075 0.000 1.134 186 E CA -0.487 55.995 56.400 0.137 0.000 0.919 186 E CB 0.896 30.622 29.700 0.044 0.000 1.025 186 E HN 0.623 nan 8.360 nan 0.000 0.438 187 L N 1.975 123.091 121.223 -0.178 0.000 2.452 187 L HA 0.212 4.552 4.340 0.000 0.000 0.267 187 L C -0.713 175.977 176.870 -0.300 0.000 1.188 187 L CA 0.498 54.985 54.840 -0.589 0.000 0.821 187 L CB 0.525 42.260 42.059 -0.541 0.000 1.102 187 L HN 0.425 nan 8.230 nan 0.000 0.470 188 I N 4.901 125.280 120.570 -0.318 0.000 2.307 188 I HA 0.191 4.361 4.170 0.000 0.000 0.289 188 I C 0.982 176.960 176.117 -0.233 0.000 1.021 188 I CA -0.299 60.873 61.300 -0.214 0.000 1.224 188 I CB 1.200 39.086 38.000 -0.191 0.000 1.376 188 I HN 0.757 nan 8.210 nan 0.000 0.470 189 K N 3.928 124.226 120.400 -0.170 0.000 2.007 189 K HA -0.025 4.296 4.320 0.000 0.000 0.206 189 K C -0.309 176.176 176.600 -0.190 0.000 1.047 189 K CA 1.287 57.484 56.287 -0.151 0.000 0.937 189 K CB 0.289 32.740 32.500 -0.081 0.000 0.718 189 K HN 0.619 nan 8.250 nan 0.000 0.438 190 D N -0.957 119.342 120.400 -0.169 0.000 2.671 190 D HA 0.330 4.970 4.640 0.000 0.000 0.232 190 D C -1.741 174.360 176.300 -0.332 0.000 1.114 190 D CA -0.585 53.273 54.000 -0.236 0.000 0.858 190 D CB 2.843 43.618 40.800 -0.042 0.000 1.544 190 D HN -0.213 nan 8.370 nan 0.000 0.471 191 V N 2.167 121.770 119.914 -0.518 0.000 2.524 191 V HA 0.265 4.385 4.120 0.000 0.000 0.297 191 V C -1.398 174.502 176.094 -0.323 0.000 1.035 191 V CA -0.745 61.319 62.300 -0.394 0.000 0.867 191 V CB 1.079 32.533 31.823 -0.615 0.000 1.004 191 V HN 0.561 nan 8.190 nan 0.000 0.426 192 Y N 2.857 123.196 120.300 0.064 0.000 2.958 192 Y HA 0.642 5.192 4.550 0.000 0.000 0.336 192 Y C 0.945 176.890 175.900 0.076 0.000 1.160 192 Y CA -0.087 58.057 58.100 0.073 0.000 1.292 192 Y CB 1.389 39.842 38.460 -0.013 0.000 1.306 192 Y HN 0.917 nan 8.280 nan 0.000 0.547 193 G N 1.978 110.891 108.800 0.189 0.000 3.307 193 G HA2 -0.187 3.773 3.960 0.000 0.000 0.686 193 G HA3 -0.187 3.773 3.960 0.000 0.000 0.686 193 G C -0.991 173.996 174.900 0.145 0.000 0.983 193 G CA -1.196 43.995 45.100 0.152 0.000 0.804 193 G HN 0.389 nan 8.290 nan 0.000 0.531 194 I N 3.359 124.008 120.570 0.133 0.000 2.416 194 I HA 0.424 4.594 4.170 0.000 0.000 0.288 194 I C 0.434 176.596 176.117 0.075 0.000 1.051 194 I CA -0.134 61.236 61.300 0.117 0.000 1.375 194 I CB 1.247 39.295 38.000 0.080 0.000 1.407 194 I HN 0.682 nan 8.210 nan 0.000 0.516 195 D N 3.647 124.089 120.400 0.070 0.000 2.493 195 D HA 0.216 4.856 4.640 0.000 0.000 0.239 195 D C 0.232 176.558 176.300 0.043 0.000 1.049 195 D CA -0.622 53.408 54.000 0.050 0.000 1.008 195 D CB 0.870 41.698 40.800 0.047 0.000 1.398 195 D HN 0.293 nan 8.370 nan 0.000 0.513 196 D N 0.155 120.574 120.400 0.032 0.000 2.190 196 D HA -0.165 4.475 4.640 0.000 0.000 0.200 196 D C 1.833 178.151 176.300 0.031 0.000 0.992 196 D CA 1.880 55.896 54.000 0.027 0.000 0.854 196 D CB -0.171 40.642 40.800 0.021 0.000 0.936 196 D HN 0.572 nan 8.370 nan 0.000 0.462 197 A N 0.501 123.342 122.820 0.033 0.000 1.902 197 A HA -0.144 4.176 4.320 0.000 0.000 0.217 197 A C 2.160 179.769 177.584 0.042 0.000 1.181 197 A CA 0.879 52.936 52.037 0.034 0.000 0.623 197 A CB -0.553 18.467 19.000 0.032 0.000 0.818 197 A HN 0.246 nan 8.150 nan 0.000 0.443 198 L N -0.207 121.047 121.223 0.053 0.000 2.156 198 L HA -0.032 4.309 4.340 0.000 0.000 0.208 198 L C 2.394 179.304 176.870 0.068 0.000 1.095 198 L CA 1.519 56.400 54.840 0.069 0.000 0.770 198 L CB -0.499 41.617 42.059 0.096 0.000 0.914 198 L HN 0.322 nan 8.230 nan 0.000 0.439 199 R N -0.569 119.963 120.500 0.053 0.000 2.105 199 R HA -0.138 4.202 4.340 0.000 0.000 0.239 199 R C 2.221 178.543 176.300 0.037 0.000 1.135 199 R CA 1.240 57.364 56.100 0.040 0.000 0.967 199 R CB -0.660 29.657 30.300 0.027 0.000 0.861 199 R HN 0.501 nan 8.270 nan 0.000 0.442 200 A N 1.459 124.300 122.820 0.036 0.000 1.858 200 A HA -0.138 4.182 4.320 0.000 0.000 0.216 200 A C 2.150 179.758 177.584 0.039 0.000 1.190 200 A CA 1.183 53.239 52.037 0.032 0.000 0.617 200 A CB -0.511 18.506 19.000 0.029 0.000 0.827 200 A HN 0.185 nan 8.150 nan 0.000 0.443 201 I N -0.275 120.323 120.570 0.046 0.000 2.423 201 I HA -0.193 3.977 4.170 0.000 0.000 0.254 201 I C 1.717 177.874 176.117 0.066 0.000 1.151 201 I CA 0.460 61.793 61.300 0.055 0.000 1.421 201 I CB -0.325 37.709 38.000 0.057 0.000 1.079 201 I HN 0.402 nan 8.210 nan 0.000 0.431 213 G N 0.775 109.585 108.800 0.017 0.000 2.556 213 G HA2 0.166 4.126 3.960 0.000 0.000 0.209 213 G HA3 0.166 4.126 3.960 0.000 0.000 0.209 213 G C 1.625 176.535 174.900 0.017 0.000 1.159 213 G CA 1.053 46.163 45.100 0.016 0.000 0.828 213 G HN 0.643 nan 8.290 nan 0.000 0.553 214 M N 1.709 121.325 119.600 0.027 0.000 2.521 214 M HA 0.017 4.497 4.480 0.000 0.000 0.260 214 M C 2.378 178.687 176.300 0.015 0.000 1.068 214 M CA 1.009 56.329 55.300 0.033 0.000 1.060 214 M CB -0.360 32.277 32.600 0.061 0.000 1.398 214 M HN 0.216 nan 8.290 nan 0.000 0.473 215 S N -0.667 115.039 115.700 0.010 0.000 2.380 215 S HA -0.209 4.261 4.470 0.000 0.000 0.229 215 S C 1.891 176.476 174.600 -0.026 0.000 1.043 215 S CA 2.275 60.473 58.200 -0.003 0.000 1.038 215 S CB -0.567 62.635 63.200 0.003 0.000 0.872 215 S HN 0.785 nan 8.310 nan 0.000 0.456 216 T N -0.901 113.638 114.554 -0.025 0.000 2.951 216 T HA 0.076 4.426 4.350 0.000 0.000 0.268 216 T C 1.664 176.319 174.700 -0.075 0.000 1.073 216 T CA 0.987 63.062 62.100 -0.042 0.000 1.134 216 T CB -0.308 68.544 68.868 -0.026 0.000 0.884 216 T HN 0.414 nan 8.240 nan 0.000 0.479 217 K N 0.813 121.170 120.400 -0.073 0.000 2.097 217 K HA 0.187 4.507 4.320 0.000 0.000 0.205 217 K C 2.217 178.673 176.600 -0.240 0.000 1.050 217 K CA 0.847 57.061 56.287 -0.122 0.000 0.938 217 K CB -0.302 32.160 32.500 -0.063 0.000 0.718 217 K HN 0.310 nan 8.250 nan 0.000 0.442 218 L N 0.793 121.901 121.223 -0.193 0.000 2.109 218 L HA -0.184 4.156 4.340 0.000 0.000 0.207 218 L C 2.357 179.088 176.870 -0.231 0.000 1.086 218 L CA 1.314 56.000 54.840 -0.256 0.000 0.760 218 L CB -0.446 41.556 42.059 -0.095 0.000 0.910 218 L HN 0.285 nan 8.230 nan 0.000 0.437 219 Q N -0.093 119.614 119.800 -0.154 0.000 2.084 219 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 219 Q C 2.435 178.324 176.000 -0.184 0.000 0.978 219 Q CA 1.737 57.459 55.803 -0.135 0.000 0.844 219 Q CB -0.220 28.466 28.738 -0.088 0.000 0.898 219 Q HN 0.540 nan 8.270 nan 0.000 0.426 220 A N 1.034 123.737 122.820 -0.196 0.000 1.873 220 A HA -0.107 4.213 4.320 0.000 0.000 0.215 220 A C 2.309 179.726 177.584 -0.278 0.000 1.186 220 A CA 1.545 53.455 52.037 -0.212 0.000 0.616 220 A CB -0.883 18.014 19.000 -0.172 0.000 0.823 220 A HN 0.398 nan 8.150 nan 0.000 0.442 221 A N -0.138 122.455 122.820 -0.378 0.000 1.908 221 A HA -0.219 4.101 4.320 0.000 0.000 0.218 221 A C 1.847 179.226 177.584 -0.341 0.000 1.181 221 A CA 2.277 54.020 52.037 -0.490 0.000 0.627 221 A CB -0.738 17.593 19.000 -1.115 0.000 0.818 221 A HN 0.537 nan 8.150 nan 0.000 0.445 222 D N -0.546 119.678 120.400 -0.293 0.000 2.078 222 D HA -0.129 4.511 4.640 0.000 0.000 0.193 222 D C 1.912 178.073 176.300 -0.231 0.000 0.990 222 D CA 1.669 55.556 54.000 -0.187 0.000 0.827 222 D CB -0.236 40.486 40.800 -0.131 0.000 0.975 222 D HN 0.104 nan 8.370 nan 0.000 0.451 223 V N 0.812 120.518 119.914 -0.347 0.000 2.250 223 V HA -0.313 3.807 4.120 0.000 0.000 0.250 223 V C 2.509 178.238 176.094 -0.609 0.000 1.060 223 V CA 2.208 64.084 62.300 -0.707 0.000 1.030 223 V CB -0.998 30.387 31.823 -0.731 0.000 0.643 223 V HN 0.367 nan 8.190 nan 0.000 0.445 224 A N -1.616 120.984 122.820 -0.366 0.000 1.969 224 A HA -0.219 4.101 4.320 0.000 0.000 0.218 224 A C 2.289 179.787 177.584 -0.145 0.000 1.169 224 A CA 1.976 53.872 52.037 -0.236 0.000 0.635 224 A CB -0.919 17.972 19.000 -0.181 0.000 0.810 224 A HN 0.613 nan 8.150 nan 0.000 0.445 225 C N -0.971 118.254 119.300 -0.124 0.000 2.457 225 C HA -0.001 4.459 4.460 0.000 0.000 0.278 225 C C 2.778 177.762 174.990 -0.010 0.000 1.309 225 C CA 0.816 59.810 59.018 -0.040 0.000 1.735 225 C CB -1.240 26.497 27.740 -0.005 0.000 1.992 225 C HN 0.601 nan 8.230 nan 0.000 0.493 226 R N 1.197 121.680 120.500 -0.029 0.000 2.152 226 R HA -0.051 4.289 4.340 0.000 0.000 0.232 226 R C 1.952 178.306 176.300 0.089 0.000 1.117 226 R CA 1.408 57.542 56.100 0.057 0.000 0.981 226 R CB -0.300 30.087 30.300 0.145 0.000 0.870 226 R HN 0.500 nan 8.270 nan 0.000 0.451 227 A N 0.221 123.059 122.820 0.030 0.000 2.278 227 A HA 0.254 4.574 4.320 0.000 0.000 0.212 227 A C 1.237 178.848 177.584 0.044 0.000 1.213 227 A CA 0.572 52.648 52.037 0.065 0.000 0.840 227 A CB -0.123 18.895 19.000 0.031 0.000 0.866 227 A HN 0.418 nan 8.150 nan 0.000 0.489 228 G N -0.616 108.204 108.800 0.033 0.000 2.147 228 G HA2 -0.219 3.741 3.960 0.000 0.000 0.244 228 G HA3 -0.219 3.741 3.960 0.000 0.000 0.244 228 G C -0.044 174.868 174.900 0.021 0.000 1.005 228 G CA 0.350 45.471 45.100 0.036 0.000 0.713 228 G HN 0.558 nan 8.290 nan 0.000 0.515 229 I N 0.965 121.534 120.570 -0.001 0.000 2.330 229 I HA 0.283 4.453 4.170 0.000 0.000 0.289 229 I C -0.490 175.613 176.117 -0.024 0.000 1.001 229 I CA -1.049 60.242 61.300 -0.015 0.000 1.193 229 I CB 1.245 39.226 38.000 -0.032 0.000 1.345 229 I HN -0.143 nan 8.210 nan 0.000 0.461 230 D N 4.164 124.551 120.400 -0.022 0.000 2.417 230 D HA 0.124 4.764 4.640 0.000 0.000 0.250 230 D C 0.254 176.527 176.300 -0.046 0.000 1.166 230 D CA 0.582 54.557 54.000 -0.042 0.000 0.881 230 D CB 1.093 41.855 40.800 -0.064 0.000 1.164 230 D HN 0.502 nan 8.370 nan 0.000 0.467 231 T N 1.414 115.953 114.554 -0.026 0.000 2.863 231 T HA 0.684 5.034 4.350 0.000 0.000 0.285 231 T C -0.763 173.981 174.700 0.072 0.000 1.009 231 T CA -0.726 61.364 62.100 -0.016 0.000 0.989 231 T CB 0.556 69.371 68.868 -0.088 0.000 1.004 231 T HN 0.145 nan 8.240 nan 0.000 0.455 232 I N 4.282 124.879 120.570 0.044 0.000 2.545 232 I HA 0.522 4.692 4.170 0.000 0.000 0.292 232 I C -0.499 175.663 176.117 0.076 0.000 1.040 232 I CA -0.721 60.616 61.300 0.062 0.000 1.068 232 I CB 2.191 40.182 38.000 -0.015 0.000 1.251 232 I HN 0.634 nan 8.210 nan 0.000 0.424 233 I N 5.267 125.908 120.570 0.119 0.000 2.328 233 I HA 0.756 4.926 4.170 0.000 0.000 0.287 233 I C 0.031 176.172 176.117 0.041 0.000 1.012 233 I CA -0.218 61.136 61.300 0.090 0.000 1.195 233 I CB 1.113 39.206 38.000 0.155 0.000 1.350 233 I HN 0.703 nan 8.210 nan 0.000 0.464 234 A N 4.825 127.662 122.820 0.029 0.000 2.530 234 A HA 0.941 5.261 4.320 0.000 0.000 0.288 234 A C -0.864 176.738 177.584 0.029 0.000 1.172 234 A CA -0.737 51.309 52.037 0.016 0.000 0.733 234 A CB 1.524 20.524 19.000 -0.000 0.000 1.320 234 A HN 0.688 nan 8.150 nan 0.000 0.419 235 A N -0.273 122.564 122.820 0.027 0.000 2.289 235 A HA 0.539 4.859 4.320 0.000 0.000 0.298 235 A C 1.205 178.801 177.584 0.019 0.000 1.208 235 A CA 0.130 52.187 52.037 0.032 0.000 0.845 235 A CB 0.172 19.194 19.000 0.036 0.000 1.125 235 A HN 1.809 nan 8.150 nan 0.000 0.517 236 G N 1.164 109.980 108.800 0.026 0.000 2.422 236 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 236 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 236 G C 1.643 176.537 174.900 -0.010 0.000 1.140 236 G CA 1.362 46.474 45.100 0.020 0.000 0.775 236 G HN 1.091 nan 8.290 nan 0.000 0.545 237 S N -0.181 115.507 115.700 -0.019 0.000 2.447 237 S HA 0.022 4.492 4.470 0.000 0.000 0.233 237 S C 1.226 175.794 174.600 -0.054 0.000 1.006 237 S CA 0.526 58.687 58.200 -0.066 0.000 0.957 237 S CB -0.090 63.080 63.200 -0.050 0.000 0.773 237 S HN 0.378 nan 8.310 nan 0.000 0.507 238 K N 3.396 123.781 120.400 -0.025 0.000 2.436 238 K HA 0.138 4.458 4.320 0.000 0.000 0.282 238 K C -2.785 173.798 176.600 -0.028 0.000 1.044 238 K CA -1.737 54.537 56.287 -0.020 0.000 1.028 238 K CB 0.226 32.721 32.500 -0.009 0.000 0.919 238 K HN 0.108 nan 8.250 nan 0.000 0.474 239 P HA 0.049 nan 4.420 nan 0.000 0.267 239 P C 0.134 177.420 177.300 -0.022 0.000 1.205 239 P CA 0.341 63.423 63.100 -0.030 0.000 0.765 239 P CB 0.869 32.552 31.700 -0.027 0.000 0.828 240 G N 2.017 110.803 108.800 -0.023 0.000 2.168 240 G HA2 -0.313 3.647 3.960 0.000 0.000 0.257 240 G HA3 -0.313 3.647 3.960 0.000 0.000 0.257 240 G C 0.922 175.812 174.900 -0.018 0.000 0.997 240 G CA 0.202 45.291 45.100 -0.018 0.000 0.708 240 G HN 0.512 nan 8.290 nan 0.000 0.520 241 V N 0.332 120.235 119.914 -0.018 0.000 2.407 241 V HA -0.117 4.003 4.120 0.000 0.000 0.248 241 V C 2.631 178.714 176.094 -0.018 0.000 1.055 241 V CA 2.576 64.866 62.300 -0.017 0.000 1.049 241 V CB -0.285 31.531 31.823 -0.013 0.000 0.662 241 V HN 0.590 nan 8.190 nan 0.000 0.455 242 I N 0.386 120.947 120.570 -0.015 0.000 2.226 242 I HA -0.126 4.044 4.170 0.000 0.000 0.245 242 I C 2.579 178.681 176.117 -0.025 0.000 1.100 242 I CA 1.601 62.891 61.300 -0.016 0.000 1.374 242 I CB -1.047 36.950 38.000 -0.006 0.000 1.057 242 I HN 0.440 nan 8.210 nan 0.000 0.413 243 G N 0.408 109.196 108.800 -0.020 0.000 2.402 243 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 243 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 243 G C 1.260 176.145 174.900 -0.026 0.000 1.162 243 G CA 0.758 45.847 45.100 -0.019 0.000 0.777 243 G HN 0.275 nan 8.290 nan 0.000 0.539 244 D N 0.255 120.641 120.400 -0.023 0.000 2.144 244 D HA -0.081 4.560 4.640 0.000 0.000 0.199 244 D C 2.728 179.008 176.300 -0.034 0.000 0.984 244 D CA 0.561 54.546 54.000 -0.024 0.000 0.834 244 D CB -0.286 40.501 40.800 -0.021 0.000 0.955 244 D HN 0.200 nan 8.370 nan 0.000 0.465 245 V N 0.899 120.790 119.914 -0.039 0.000 2.427 245 V HA -0.228 3.892 4.120 0.000 0.000 0.248 245 V C 2.319 178.374 176.094 -0.064 0.000 1.051 245 V CA 1.203 63.474 62.300 -0.049 0.000 1.048 245 V CB -0.316 31.480 31.823 -0.045 0.000 0.666 245 V HN 0.131 nan 8.190 nan 0.000 0.456 246 M N 0.178 119.730 119.600 -0.079 0.000 2.175 246 M HA -0.126 4.354 4.480 0.000 0.000 0.264 246 M C 1.901 178.144 176.300 -0.095 0.000 1.063 246 M CA 1.697 56.922 55.300 -0.126 0.000 1.119 246 M CB -0.608 31.875 32.600 -0.196 0.000 1.377 246 M HN 0.349 nan 8.290 nan 0.000 0.415 247 E N -0.820 119.346 120.200 -0.056 0.000 2.418 247 E HA 0.084 4.434 4.350 0.000 0.000 0.197 247 E C 1.015 177.602 176.600 -0.023 0.000 1.026 247 E CA 0.545 56.928 56.400 -0.028 0.000 0.862 247 E CB -0.232 29.460 29.700 -0.013 0.000 0.799 247 E HN 0.742 nan 8.360 nan 0.000 0.518 248 G N 1.773 110.553 108.800 -0.033 0.000 2.143 248 G HA2 -0.299 3.661 3.960 0.000 0.000 0.248 248 G HA3 -0.299 3.661 3.960 0.000 0.000 0.248 248 G C 0.236 175.123 174.900 -0.021 0.000 0.991 248 G CA 0.003 45.087 45.100 -0.027 0.000 0.689 248 G HN 0.216 nan 8.290 nan 0.000 0.522 249 I N 1.465 122.022 120.570 -0.022 0.000 2.556 249 I HA 0.226 4.396 4.170 0.000 0.000 0.284 249 I C 1.329 177.429 176.117 -0.028 0.000 1.114 249 I CA 0.178 61.467 61.300 -0.019 0.000 1.418 249 I CB 1.284 39.275 38.000 -0.016 0.000 1.394 249 I HN 0.188 nan 8.210 nan 0.000 0.552 250 S N 4.880 120.565 115.700 -0.026 0.000 2.515 250 S HA 0.115 4.586 4.470 0.000 0.000 0.285 250 S C 0.531 175.106 174.600 -0.041 0.000 1.265 250 S CA -0.229 57.947 58.200 -0.039 0.000 1.079 250 S CB 0.566 63.746 63.200 -0.033 0.000 0.877 250 S HN 0.522 nan 8.310 nan 0.000 0.493 251 V N 4.159 124.042 119.914 -0.051 0.000 3.229 251 V HA 0.409 4.529 4.120 0.000 0.000 0.239 251 V C 1.197 177.262 176.094 -0.049 0.000 1.390 251 V CA 1.183 63.457 62.300 -0.042 0.000 1.231 251 V CB 0.403 32.205 31.823 -0.035 0.000 1.025 251 V HN 0.884 nan 8.190 nan 0.000 0.461 252 G N -0.748 108.012 108.800 -0.066 0.000 3.009 252 G HA2 0.330 4.290 3.960 0.000 0.000 0.193 252 G HA3 0.330 4.290 3.960 0.000 0.000 0.193 252 G C -0.439 174.382 174.900 -0.132 0.000 1.636 252 G CA 0.519 45.570 45.100 -0.081 0.000 0.832 252 G HN 0.169 nan 8.290 nan 0.000 0.795 253 T N 1.220 115.693 114.554 -0.135 0.000 2.792 253 T HA 0.529 4.879 4.350 0.000 0.000 0.280 253 T C -1.391 173.149 174.700 -0.267 0.000 0.990 253 T CA -0.160 61.795 62.100 -0.243 0.000 0.960 253 T CB 1.788 70.489 68.868 -0.278 0.000 0.939 253 T HN 0.315 nan 8.240 nan 0.000 0.439 254 L N 4.906 125.908 121.223 -0.370 0.000 2.262 254 L HA 0.573 4.913 4.340 0.000 0.000 0.288 254 L C -1.260 175.247 176.870 -0.604 0.000 1.035 254 L CA -0.667 53.927 54.840 -0.411 0.000 0.820 254 L CB -0.269 41.518 42.059 -0.453 0.000 1.204 254 L HN 0.509 nan 8.230 nan 0.000 0.424 255 F N 4.556 124.316 119.950 -0.316 0.000 2.445 255 F HA 0.315 4.842 4.527 0.000 0.000 0.359 255 F C 0.935 176.541 175.800 -0.323 0.000 1.101 255 F CA -0.125 57.719 58.000 -0.259 0.000 1.177 255 F CB 0.243 39.151 39.000 -0.153 0.000 1.110 255 F HN 0.407 nan 8.300 nan 0.000 0.522 256 H N 2.039 121.042 119.070 -0.112 0.000 2.525 256 H HA 0.453 5.009 4.556 0.000 0.000 0.339 256 H C -0.038 175.299 175.328 0.015 0.000 1.109 256 H CA -0.593 55.403 56.048 -0.088 0.000 1.352 256 H CB 1.492 31.144 29.762 -0.183 0.000 1.461 256 H HN 0.719 nan 8.280 nan 0.000 0.533 257 A N 3.220 126.120 122.820 0.133 0.000 2.440 257 A HA 0.033 4.354 4.320 0.000 0.000 0.251 257 A C 0.600 178.252 177.584 0.113 0.000 1.089 257 A CA -0.397 51.696 52.037 0.093 0.000 0.779 257 A CB 0.103 19.141 19.000 0.064 0.000 1.022 257 A HN 0.832 nan 8.150 nan 0.000 0.492 258 Q N 1.977 121.830 119.800 0.089 0.000 2.262 258 Q HA 0.168 4.508 4.340 0.000 0.000 0.298 258 Q C 1.368 177.414 176.000 0.077 0.000 1.083 258 Q CA 0.373 56.227 55.803 0.085 0.000 0.962 258 Q CB 0.373 29.153 28.738 0.070 0.000 1.104 258 Q HN 0.948 nan 8.270 nan 0.000 0.376 259 A N 3.811 126.678 122.820 0.078 0.000 1.923 259 A HA -0.220 4.100 4.320 0.000 0.000 0.222 259 A C 1.271 178.885 177.584 0.050 0.000 1.258 259 A CA 2.329 54.403 52.037 0.061 0.000 0.670 259 A CB -0.443 18.585 19.000 0.047 0.000 0.834 259 A HN 0.697 nan 8.150 nan 0.000 0.470 260 T N 0.754 115.336 114.554 0.047 0.000 2.934 260 T HA 0.527 4.877 4.350 0.000 0.000 0.328 260 T C -2.984 171.744 174.700 0.047 0.000 1.068 260 T CA -1.966 60.159 62.100 0.042 0.000 1.018 260 T CB 1.428 70.316 68.868 0.033 0.000 1.009 260 T HN 0.209 nan 8.240 nan 0.000 0.471 261 P HA 0.295 nan 4.420 nan 0.000 0.276 261 P C 0.146 177.483 177.300 0.062 0.000 1.244 261 P CA -0.803 62.333 63.100 0.060 0.000 0.801 261 P CB 0.909 32.645 31.700 0.061 0.000 1.006 262 L N 1.432 122.702 121.223 0.079 0.000 2.525 262 L HA 0.002 4.342 4.340 0.000 0.000 0.278 262 L C 0.574 177.480 176.870 0.060 0.000 1.218 262 L CA 0.063 54.943 54.840 0.067 0.000 0.878 262 L CB -0.168 41.951 42.059 0.100 0.000 1.127 262 L HN 0.367 nan 8.230 nan 0.000 0.492 263 E N 3.365 123.585 120.200 0.033 0.000 2.608 263 E HA -0.196 4.154 4.350 0.000 0.000 0.259 263 E C 0.692 177.324 176.600 0.054 0.000 0.951 263 E CA 0.539 56.962 56.400 0.038 0.000 0.945 263 E CB 0.366 30.081 29.700 0.024 0.000 0.916 263 E HN 0.664 nan 8.360 nan 0.000 0.477 264 N N 2.909 121.652 118.700 0.072 0.000 2.149 264 N HA -0.237 4.503 4.740 0.000 0.000 0.188 264 N C 1.738 177.312 175.510 0.107 0.000 1.019 264 N CA 1.107 54.217 53.050 0.099 0.000 0.857 264 N CB 0.118 38.664 38.487 0.098 0.000 0.997 264 N HN 0.365 nan 8.380 nan 0.000 0.426 265 R N 1.214 121.766 120.500 0.087 0.000 2.198 265 R HA -0.187 4.154 4.340 0.000 0.000 0.258 265 R C 0.216 176.602 176.300 0.143 0.000 1.173 265 R CA 1.866 58.025 56.100 0.098 0.000 0.991 265 R CB -0.238 30.103 30.300 0.067 0.000 0.879 265 R HN 0.575 nan 8.270 nan 0.000 0.460 266 K N -1.720 118.722 120.400 0.071 0.000 2.734 266 K HA 0.212 4.532 4.320 0.000 0.000 0.200 266 K C 0.828 177.275 176.600 -0.256 0.000 1.120 266 K CA -0.415 55.844 56.287 -0.047 0.000 1.067 266 K CB 0.396 32.822 32.500 -0.123 0.000 0.771 266 K HN -0.088 nan 8.250 nan 0.000 0.481 267 R N 0.863 121.310 120.500 -0.089 0.000 2.148 267 R HA -0.011 4.329 4.340 0.000 0.000 0.223 267 R C 1.705 177.874 176.300 -0.219 0.000 1.088 267 R CA 1.682 57.757 56.100 -0.042 0.000 0.985 267 R CB -0.161 30.243 30.300 0.172 0.000 0.880 267 R HN 0.551 nan 8.270 nan 0.000 0.451 268 W N 0.864 121.774 121.300 -0.649 0.000 2.364 268 W HA -0.155 4.505 4.660 0.000 0.000 0.281 268 W C 1.066 177.311 176.519 -0.456 0.000 1.219 268 W CA 0.745 57.406 57.345 -1.142 0.000 1.220 268 W CB -0.749 27.878 29.460 -1.388 0.000 1.127 268 W HN 0.026 nan 8.180 nan 0.000 0.556 269 I N 0.425 120.223 120.570 -1.287 0.000 2.454 269 I HA -0.289 3.881 4.170 0.000 0.000 0.254 269 I C 2.486 178.289 176.117 -0.522 0.000 1.156 269 I CA 1.476 62.085 61.300 -1.152 0.000 1.433 269 I CB -0.758 36.556 38.000 -1.144 0.000 1.082 269 I HN -0.203 nan 8.210 nan 0.000 0.432 270 F N 0.707 120.458 119.950 -0.331 0.000 2.154 270 F HA -0.207 4.320 4.527 0.000 0.000 0.301 270 F C 2.413 178.164 175.800 -0.082 0.000 1.087 270 F CA 1.275 59.164 58.000 -0.185 0.000 1.274 270 F CB -0.424 38.501 39.000 -0.125 0.000 1.009 270 F HN 0.096 nan 8.300 nan 0.000 0.485 271 G N -0.906 107.992 108.800 0.164 0.000 3.088 271 G HA2 0.344 4.304 3.960 0.000 0.000 0.217 271 G HA3 0.344 4.304 3.960 0.000 0.000 0.217 271 G C 0.370 175.372 174.900 0.171 0.000 1.159 271 G CA 0.326 45.543 45.100 0.196 0.000 0.760 271 G HN 0.349 nan 8.290 nan 0.000 0.550 272 A N 1.327 124.216 122.820 0.115 0.000 2.425 272 A HA 0.603 4.923 4.320 0.000 0.000 0.249 272 A C -2.329 175.307 177.584 0.087 0.000 1.084 272 A CA -1.076 51.032 52.037 0.118 0.000 0.781 272 A CB 0.551 19.580 19.000 0.047 0.000 1.019 272 A HN 0.134 nan 8.150 nan 0.000 0.490 273 P HA 0.380 nan 4.420 nan 0.000 0.297 273 P C -2.820 174.461 177.300 -0.033 0.000 1.342 273 P CA -1.896 61.224 63.100 0.033 0.000 0.801 273 P CB 0.629 32.356 31.700 0.044 0.000 0.920 274 P HA 0.021 nan 4.420 nan 0.000 0.260 274 P C 0.885 178.097 177.300 -0.147 0.000 1.185 274 P CA 0.321 63.291 63.100 -0.216 0.000 0.763 274 P CB 0.320 31.824 31.700 -0.328 0.000 0.776 275 A N 3.608 126.328 122.820 -0.166 0.000 1.968 275 A HA 0.301 4.622 4.320 0.000 0.000 0.217 275 A C 1.160 178.703 177.584 -0.069 0.000 1.169 275 A CA 1.772 53.758 52.037 -0.085 0.000 0.638 275 A CB -0.579 18.394 19.000 -0.045 0.000 0.812 275 A HN 0.606 nan 8.150 nan 0.000 0.446 276 G N -1.197 107.442 108.800 -0.268 0.000 2.749 276 G HA2 0.533 4.493 3.960 0.000 0.000 0.300 276 G HA3 0.533 4.493 3.960 0.000 0.000 0.300 276 G C -1.492 173.271 174.900 -0.230 0.000 1.352 276 G CA -0.013 45.008 45.100 -0.131 0.000 0.789 276 G HN 0.331 nan 8.290 nan 0.000 0.509 277 E N -0.971 119.189 120.200 -0.067 0.000 2.393 277 E HA 0.627 4.977 4.350 0.000 0.000 0.273 277 E C -1.538 175.069 176.600 0.013 0.000 0.918 277 E CA -0.909 55.443 56.400 -0.080 0.000 0.773 277 E CB 2.626 32.292 29.700 -0.056 0.000 1.275 277 E HN 0.396 nan 8.360 nan 0.000 0.451 278 I N 1.659 122.224 120.570 -0.009 0.000 2.439 278 I HA 0.179 4.349 4.170 0.000 0.000 0.285 278 I C -0.526 175.599 176.117 0.014 0.000 1.021 278 I CA -0.781 60.540 61.300 0.035 0.000 1.091 278 I CB 2.121 40.145 38.000 0.040 0.000 1.242 278 I HN 0.422 nan 8.210 nan 0.000 0.439 279 T N 5.445 120.011 114.554 0.020 0.000 2.814 279 T HA 0.371 4.721 4.350 0.000 0.000 0.297 279 T C 0.009 174.711 174.700 0.005 0.000 0.956 279 T CA -0.274 61.832 62.100 0.009 0.000 1.123 279 T CB 1.656 70.529 68.868 0.009 0.000 0.902 279 T HN 0.193 nan 8.240 nan 0.000 0.528 280 V N 2.513 122.427 119.914 -0.001 0.000 2.960 280 V HA 0.314 4.434 4.120 0.000 0.000 0.315 280 V C 0.319 176.409 176.094 -0.008 0.000 1.087 280 V CA -0.925 61.372 62.300 -0.004 0.000 0.982 280 V CB 2.398 34.219 31.823 -0.004 0.000 1.039 280 V HN 0.876 nan 8.190 nan 0.000 0.437 281 D N 1.000 121.393 120.400 -0.012 0.000 2.335 281 D HA -0.000 4.640 4.640 0.000 0.000 0.236 281 D C 1.035 177.328 176.300 -0.011 0.000 1.297 281 D CA 0.514 54.505 54.000 -0.015 0.000 0.906 281 D CB 0.663 41.452 40.800 -0.018 0.000 1.164 281 D HN 0.740 nan 8.370 nan 0.000 0.469 282 E N -0.363 119.831 120.200 -0.011 0.000 2.046 282 E HA -0.028 4.322 4.350 0.000 0.000 0.190 282 E C 1.962 178.558 176.600 -0.007 0.000 0.982 282 E CA 1.833 58.229 56.400 -0.008 0.000 0.800 282 E CB -0.663 29.032 29.700 -0.008 0.000 0.756 282 E HN 0.527 nan 8.360 nan 0.000 0.449 283 G N 0.286 109.081 108.800 -0.008 0.000 2.402 283 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 283 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 283 G C 1.719 176.615 174.900 -0.007 0.000 1.162 283 G CA 1.058 46.154 45.100 -0.006 0.000 0.777 283 G HN 0.447 nan 8.290 nan 0.000 0.539 284 A N 0.270 123.085 122.820 -0.008 0.000 1.972 284 A HA 0.008 4.328 4.320 0.000 0.000 0.219 284 A C 2.506 180.084 177.584 -0.010 0.000 1.169 284 A CA 2.353 54.385 52.037 -0.009 0.000 0.635 284 A CB -0.873 18.122 19.000 -0.009 0.000 0.810 284 A HN 0.289 nan 8.150 nan 0.000 0.446 285 T N 0.352 114.901 114.554 -0.008 0.000 2.720 285 T HA -0.069 4.281 4.350 0.000 0.000 0.268 285 T C 2.210 176.905 174.700 -0.008 0.000 1.037 285 T CA 1.640 63.736 62.100 -0.008 0.000 1.144 285 T CB -0.420 68.445 68.868 -0.005 0.000 0.864 285 T HN 0.608 nan 8.240 nan 0.000 0.444 286 A N 1.485 124.300 122.820 -0.007 0.000 1.873 286 A HA 0.183 4.503 4.320 0.000 0.000 0.215 286 A C 2.683 180.261 177.584 -0.009 0.000 1.186 286 A CA 1.811 53.844 52.037 -0.007 0.000 0.616 286 A CB -1.204 17.793 19.000 -0.005 0.000 0.823 286 A HN 0.500 nan 8.150 nan 0.000 0.442 287 A N -0.220 122.594 122.820 -0.010 0.000 1.940 287 A HA -0.120 4.200 4.320 0.000 0.000 0.219 287 A C 2.142 179.715 177.584 -0.019 0.000 1.176 287 A CA 1.675 53.704 52.037 -0.013 0.000 0.631 287 A CB -0.587 18.406 19.000 -0.013 0.000 0.814 287 A HN 0.519 nan 8.150 nan 0.000 0.446 288 I N -0.835 119.723 120.570 -0.019 0.000 2.193 288 I HA -0.192 3.978 4.170 0.000 0.000 0.240 288 I C 2.389 178.493 176.117 -0.022 0.000 1.084 288 I CA 1.096 62.381 61.300 -0.024 0.000 1.365 288 I CB -0.240 37.746 38.000 -0.023 0.000 1.064 288 I HN 0.270 nan 8.210 nan 0.000 0.410 289 L N -0.090 121.123 121.223 -0.016 0.000 2.095 289 L HA -0.103 4.237 4.340 0.000 0.000 0.204 289 L C 2.351 179.215 176.870 -0.010 0.000 1.080 289 L CA 1.257 56.089 54.840 -0.013 0.000 0.759 289 L CB -0.385 41.669 42.059 -0.008 0.000 0.914 289 L HN 0.223 nan 8.230 nan 0.000 0.439 290 E N -0.024 120.171 120.200 -0.009 0.000 2.042 290 E HA -0.040 4.310 4.350 0.000 0.000 0.189 290 E C 1.839 178.434 176.600 -0.008 0.000 0.974 290 E CA 0.591 56.987 56.400 -0.006 0.000 0.806 290 E CB 0.192 29.889 29.700 -0.005 0.000 0.769 290 E HN 0.313 nan 8.360 nan 0.000 0.451 291 R N 0.049 120.542 120.500 -0.011 0.000 2.359 291 R HA 0.166 4.506 4.340 0.000 0.000 0.231 291 R C 0.464 176.753 176.300 -0.018 0.000 0.913 291 R CA 0.418 56.510 56.100 -0.013 0.000 1.075 291 R CB 0.784 31.077 30.300 -0.012 0.000 1.087 291 R HN 0.185 nan 8.270 nan 0.000 0.515 292 G N 2.040 110.827 108.800 -0.022 0.000 2.366 292 G HA2 -0.293 3.667 3.960 0.000 0.000 0.299 292 G HA3 -0.293 3.667 3.960 0.000 0.000 0.299 292 G C -0.108 174.766 174.900 -0.043 0.000 1.020 292 G CA 0.509 45.591 45.100 -0.030 0.000 1.026 292 G HN 0.302 nan 8.290 nan 0.000 0.512 293 S N -0.804 114.869 115.700 -0.046 0.000 2.681 293 S HA 0.700 5.170 4.470 0.000 0.000 0.270 293 S C 0.763 175.310 174.600 -0.089 0.000 1.209 293 S CA -0.341 57.821 58.200 -0.063 0.000 0.988 293 S CB 1.450 64.624 63.200 -0.044 0.000 1.006 293 S HN 0.480 nan 8.310 nan 0.000 0.558 294 S N 1.132 116.755 115.700 -0.128 0.000 2.554 294 S HA 0.341 4.811 4.470 0.000 0.000 0.278 294 S C -0.404 174.159 174.600 -0.061 0.000 1.242 294 S CA -0.622 57.491 58.200 -0.145 0.000 1.051 294 S CB 0.515 63.543 63.200 -0.287 0.000 0.986 294 S HN 0.488 nan 8.310 nan 0.000 0.502 295 L N 5.084 126.290 121.223 -0.028 0.000 2.433 295 L HA 0.338 4.678 4.340 0.000 0.000 0.275 295 L C -0.815 176.071 176.870 0.026 0.000 1.128 295 L CA 0.423 55.264 54.840 0.001 0.000 0.875 295 L CB -0.444 41.621 42.059 0.010 0.000 1.171 295 L HN 0.531 nan 8.230 nan 0.000 0.463 296 L N 7.729 128.964 121.223 0.021 0.000 2.399 296 L HA 0.416 4.756 4.340 0.000 0.000 0.266 296 L C -1.077 175.804 176.870 0.019 0.000 1.114 296 L CA -1.643 53.217 54.840 0.033 0.000 0.804 296 L CB 0.645 42.725 42.059 0.034 0.000 1.146 296 L HN 0.491 nan 8.230 nan 0.000 0.451 297 P HA -0.177 nan 4.420 nan 0.000 0.218 297 P C 1.289 178.568 177.300 -0.036 0.000 1.149 297 P CA 1.154 64.242 63.100 -0.020 0.000 0.817 297 P CB 0.215 31.881 31.700 -0.057 0.000 0.785 298 K N -0.138 120.241 120.400 -0.034 0.000 2.108 298 K HA -0.212 4.108 4.320 0.000 0.000 0.219 298 K C 2.140 178.701 176.600 -0.066 0.000 1.054 298 K CA 2.310 58.558 56.287 -0.066 0.000 0.945 298 K CB -1.065 31.429 32.500 -0.011 0.000 0.728 298 K HN 0.217 nan 8.250 nan 0.000 0.462 299 G N -0.228 108.552 108.800 -0.033 0.000 2.985 299 G HA2 0.101 4.061 3.960 0.000 0.000 0.209 299 G HA3 0.101 4.061 3.960 0.000 0.000 0.209 299 G C 0.430 175.315 174.900 -0.026 0.000 1.165 299 G CA -0.289 44.794 45.100 -0.029 0.000 0.776 299 G HN 0.152 nan 8.290 nan 0.000 0.541 300 I N 0.887 121.442 120.570 -0.026 0.000 2.471 300 I HA 0.160 4.330 4.170 0.000 0.000 0.286 300 I C 1.072 177.174 176.117 -0.026 0.000 1.079 300 I CA -0.439 60.853 61.300 -0.013 0.000 1.398 300 I CB 1.621 39.623 38.000 0.003 0.000 1.403 300 I HN -0.103 nan 8.210 nan 0.000 0.530 301 K N 3.560 123.951 120.400 -0.015 0.000 2.240 301 K HA 0.189 4.509 4.320 0.000 0.000 0.202 301 K C 0.351 176.945 176.600 -0.010 0.000 1.053 301 K CA 0.657 56.932 56.287 -0.020 0.000 0.973 301 K CB 0.319 32.809 32.500 -0.017 0.000 0.924 301 K HN 0.751 nan 8.250 nan 0.000 0.477 302 S N -0.478 115.226 115.700 0.007 0.000 2.570 302 S HA 0.604 5.074 4.470 0.000 0.000 0.270 302 S C -0.694 173.932 174.600 0.043 0.000 1.149 302 S CA -0.968 57.243 58.200 0.018 0.000 0.837 302 S CB 2.195 65.403 63.200 0.014 0.000 1.124 302 S HN -0.172 nan 8.310 nan 0.000 0.465 303 V N 1.237 121.186 119.914 0.057 0.000 2.680 303 V HA 0.773 4.893 4.120 0.000 0.000 0.309 303 V C -0.464 175.696 176.094 0.109 0.000 1.052 303 V CA -0.486 61.881 62.300 0.111 0.000 0.908 303 V CB 2.019 33.909 31.823 0.112 0.000 1.001 303 V HN 1.067 nan 8.190 nan 0.000 0.431 304 T N 2.438 117.094 114.554 0.171 0.000 2.848 304 T HA 0.777 5.127 4.350 0.000 0.000 0.285 304 T C 0.071 174.902 174.700 0.218 0.000 0.995 304 T CA 0.179 62.362 62.100 0.138 0.000 0.970 304 T CB 1.330 70.250 68.868 0.086 0.000 0.976 304 T HN 1.653 nan 8.240 nan 0.000 0.441 305 G N 3.252 112.139 108.800 0.145 0.000 2.730 305 G HA2 -0.148 3.813 3.960 0.000 0.000 0.686 305 G HA3 -0.148 3.813 3.960 0.000 0.000 0.686 305 G C -1.057 173.915 174.900 0.120 0.000 1.343 305 G CA -1.180 44.016 45.100 0.159 0.000 0.826 305 G HN 0.700 nan 8.290 nan 0.000 0.582 306 N N 0.147 118.897 118.700 0.083 0.000 2.472 306 N HA 0.756 5.496 4.740 0.000 0.000 0.277 306 N C -0.077 175.510 175.510 0.129 0.000 1.081 306 N CA 0.438 53.483 53.050 -0.008 0.000 0.973 306 N CB 0.682 39.173 38.487 0.006 0.000 1.105 306 N HN 0.735 nan 8.380 nan 0.000 0.470 307 F N -1.974 117.991 119.950 0.027 0.000 2.668 307 F HA 0.648 5.175 4.527 0.000 0.000 0.309 307 F C -0.332 175.486 175.800 0.031 0.000 1.117 307 F CA -1.142 56.873 58.000 0.024 0.000 0.951 307 F CB 0.692 39.703 39.000 0.018 0.000 1.323 307 F HN 0.112 nan 8.300 nan 0.000 0.451 308 S N 0.089 115.928 115.700 0.233 0.000 2.745 308 S HA 0.611 5.081 4.470 0.000 0.000 0.292 308 S C -0.550 174.150 174.600 0.167 0.000 1.133 308 S CA -1.211 57.061 58.200 0.121 0.000 0.998 308 S CB 1.270 64.508 63.200 0.063 0.000 1.087 308 S HN 0.900 nan 8.310 nan 0.000 0.551 309 R N -0.464 120.066 120.500 0.050 0.000 2.643 309 R HA 0.483 4.823 4.340 0.000 0.000 0.270 309 R C 0.942 177.225 176.300 -0.028 0.000 1.061 309 R CA 0.473 56.559 56.100 -0.023 0.000 1.107 309 R CB -0.440 29.698 30.300 -0.270 0.000 0.999 309 R HN 0.981 nan 8.270 nan 0.000 0.460 310 G N 0.978 109.770 108.800 -0.014 0.000 2.241 310 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 310 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 310 G C -0.166 174.773 174.900 0.066 0.000 0.998 310 G CA 0.283 45.388 45.100 0.008 0.000 0.621 310 G HN 0.693 nan 8.290 nan 0.000 0.519 311 E N 0.223 120.468 120.200 0.075 0.000 2.366 311 E HA 0.456 4.806 4.350 0.000 0.000 0.266 311 E C 0.276 176.876 176.600 -0.000 0.000 1.051 311 E CA -0.476 55.963 56.400 0.065 0.000 0.884 311 E CB 1.881 31.629 29.700 0.080 0.000 1.006 311 E HN 0.124 nan 8.360 nan 0.000 0.417 312 V N 4.256 124.161 119.914 -0.014 0.000 2.583 312 V HA 0.236 4.356 4.120 0.000 0.000 0.287 312 V C 0.403 176.343 176.094 -0.256 0.000 1.051 312 V CA 0.074 62.303 62.300 -0.118 0.000 1.010 312 V CB 0.137 31.892 31.823 -0.112 0.000 0.988 312 V HN 0.472 nan 8.190 nan 0.000 0.478 313 I N 1.916 122.282 120.570 -0.340 0.000 3.206 313 I HA 0.720 4.890 4.170 0.000 0.000 0.313 313 I C -0.343 175.525 176.117 -0.415 0.000 1.103 313 I CA -1.265 59.758 61.300 -0.462 0.000 0.985 313 I CB 2.023 39.628 38.000 -0.658 0.000 1.240 313 I HN 0.443 nan 8.210 nan 0.000 0.464 314 R N 2.104 122.374 120.500 -0.383 0.000 2.460 314 R HA 0.685 5.025 4.340 0.000 0.000 0.303 314 R C -1.478 174.726 176.300 -0.160 0.000 0.968 314 R CA -0.666 55.241 56.100 -0.323 0.000 0.889 314 R CB 1.322 31.445 30.300 -0.295 0.000 1.123 314 R HN 0.712 nan 8.270 nan 0.000 0.455 315 I N 4.024 124.541 120.570 -0.088 0.000 2.354 315 I HA 0.295 4.465 4.170 0.000 0.000 0.292 315 I C -0.367 175.741 176.117 -0.015 0.000 0.989 315 I CA -0.742 60.534 61.300 -0.041 0.000 1.188 315 I CB 1.672 39.656 38.000 -0.028 0.000 1.342 315 I HN 0.535 nan 8.210 nan 0.000 0.457 316 C N 5.020 124.314 119.300 -0.011 0.000 2.493 316 C HA 0.449 4.909 4.460 0.000 0.000 0.326 316 C C 0.252 175.242 174.990 -0.000 0.000 1.200 316 C CA -0.754 58.263 59.018 -0.002 0.000 1.739 316 C CB 1.205 28.944 27.740 -0.002 0.000 2.300 316 C HN 0.840 nan 8.230 nan 0.000 0.500 317 N N 1.402 120.103 118.700 0.002 0.000 2.379 317 N HA 0.234 4.974 4.740 0.000 0.000 0.260 317 N C 0.449 175.959 175.510 0.000 0.000 1.254 317 N CA -0.671 52.379 53.050 0.000 0.000 0.958 317 N CB 0.273 38.761 38.487 0.001 0.000 1.208 317 N HN 0.634 nan 8.380 nan 0.000 0.532 318 L N -0.895 120.327 121.223 -0.001 0.000 2.450 318 L HA -0.107 4.233 4.340 0.000 0.000 0.224 318 L C 1.726 178.596 176.870 0.000 0.000 1.149 318 L CA 1.156 55.995 54.840 -0.002 0.000 0.816 318 L CB -0.438 41.618 42.059 -0.004 0.000 0.932 318 L HN 0.643 nan 8.230 nan 0.000 0.449 319 E N -0.043 120.158 120.200 0.002 0.000 2.051 319 E HA -0.039 4.311 4.350 0.000 0.000 0.189 319 E C 1.414 178.017 176.600 0.005 0.000 0.979 319 E CA 1.106 57.508 56.400 0.003 0.000 0.803 319 E CB 0.095 29.797 29.700 0.004 0.000 0.761 319 E HN 0.408 nan 8.360 nan 0.000 0.451 320 G N 0.208 109.011 108.800 0.005 0.000 2.148 320 G HA2 -0.183 3.777 3.960 0.000 0.000 0.120 320 G HA3 -0.183 3.777 3.960 0.000 0.000 0.120 320 G C -0.158 174.747 174.900 0.009 0.000 1.034 320 G CA -0.265 44.839 45.100 0.007 0.000 0.710 320 G HN 0.086 nan 8.290 nan 0.000 0.495 321 R N 0.658 121.164 120.500 0.010 0.000 2.486 321 R HA 0.438 4.778 4.340 0.000 0.000 0.286 321 R C -1.101 175.210 176.300 0.018 0.000 0.999 321 R CA -0.689 55.419 56.100 0.013 0.000 0.993 321 R CB 0.801 31.108 30.300 0.011 0.000 1.084 321 R HN 0.083 nan 8.270 nan 0.000 0.487 322 D N 5.142 125.560 120.400 0.029 0.000 2.374 322 D HA 0.025 4.665 4.640 0.000 0.000 0.240 322 D C 1.185 177.510 176.300 0.042 0.000 1.229 322 D CA -0.169 53.862 54.000 0.051 0.000 0.895 322 D CB 0.540 41.397 40.800 0.094 0.000 1.046 322 D HN 0.628 nan 8.370 nan 0.000 0.498 323 I N 1.155 121.744 120.570 0.032 0.000 3.228 323 I HA 0.424 4.594 4.170 0.000 0.000 0.279 323 I C 0.527 176.653 176.117 0.014 0.000 1.221 323 I CA -0.201 61.108 61.300 0.015 0.000 1.458 323 I CB 0.309 38.312 38.000 0.004 0.000 1.105 323 I HN 0.263 nan 8.210 nan 0.000 0.445 324 A N 0.061 122.910 122.820 0.048 0.000 2.608 324 A HA 0.610 4.930 4.320 0.000 0.000 0.292 324 A C -1.506 176.177 177.584 0.164 0.000 1.066 324 A CA -0.481 51.583 52.037 0.044 0.000 0.676 324 A CB 0.770 19.762 19.000 -0.012 0.000 1.277 324 A HN 0.374 nan 8.150 nan 0.000 0.413 325 H N -0.338 118.639 119.070 -0.155 0.000 2.495 325 H HA 0.649 5.205 4.556 0.000 0.000 0.348 325 H C 0.141 175.334 175.328 -0.225 0.000 1.113 325 H CA -0.280 55.654 56.048 -0.190 0.000 1.195 325 H CB 2.230 31.859 29.762 -0.222 0.000 1.521 325 H HN 1.105 nan 8.280 nan 0.000 0.509 326 G N 1.169 109.892 108.800 -0.128 0.000 2.703 326 G HA2 0.306 4.266 3.960 0.000 0.000 0.294 326 G HA3 0.306 4.266 3.960 0.000 0.000 0.294 326 G C -1.294 173.532 174.900 -0.122 0.000 1.451 326 G CA -0.601 44.417 45.100 -0.136 0.000 0.869 326 G HN 0.444 nan 8.290 nan 0.000 0.516 327 V N 1.352 121.223 119.914 -0.071 0.000 2.439 327 V HA 0.370 4.490 4.120 0.000 0.000 0.271 327 V C 1.112 177.220 176.094 0.023 0.000 1.040 327 V CA -0.154 62.147 62.300 0.001 0.000 1.002 327 V CB 1.055 32.930 31.823 0.087 0.000 1.000 327 V HN 0.751 nan 8.190 nan 0.000 0.477 328 S N 5.340 121.054 115.700 0.023 0.000 2.531 328 S HA 0.214 4.685 4.470 0.000 0.000 0.279 328 S C 1.301 175.959 174.600 0.097 0.000 1.305 328 S CA -0.554 57.706 58.200 0.100 0.000 1.058 328 S CB 0.396 63.706 63.200 0.184 0.000 0.899 328 S HN 0.680 nan 8.310 nan 0.000 0.493 329 R N 2.776 123.354 120.500 0.128 0.000 2.161 329 R HA 0.108 4.448 4.340 0.000 0.000 0.213 329 R C -0.287 175.911 176.300 -0.171 0.000 1.055 329 R CA 0.916 57.003 56.100 -0.020 0.000 0.996 329 R CB -0.132 30.206 30.300 0.064 0.000 0.901 329 R HN 0.644 nan 8.270 nan 0.000 0.456 330 Y N 0.308 120.686 120.300 0.128 0.000 2.621 330 Y HA 0.179 4.729 4.550 0.000 0.000 0.334 330 Y C 0.551 176.547 175.900 0.160 0.000 1.074 330 Y CA -1.538 56.677 58.100 0.191 0.000 1.149 330 Y CB 0.788 39.397 38.460 0.248 0.000 1.302 330 Y HN 0.051 nan 8.280 nan 0.000 0.501 331 N N -1.500 117.375 118.700 0.291 0.000 2.408 331 N HA 0.210 4.950 4.740 0.000 0.000 0.260 331 N C 0.782 176.204 175.510 -0.147 0.000 1.242 331 N CA 0.096 53.183 53.050 0.061 0.000 0.959 331 N CB 0.993 39.505 38.487 0.042 0.000 1.201 331 N HN 0.604 nan 8.380 nan 0.000 0.511 332 S N -0.453 114.891 115.700 -0.593 0.000 2.355 332 S HA -0.189 4.281 4.470 0.000 0.000 0.222 332 S C 1.032 175.471 174.600 -0.268 0.000 1.031 332 S CA 1.138 58.892 58.200 -0.743 0.000 0.993 332 S CB -0.646 61.920 63.200 -1.056 0.000 0.859 332 S HN 0.615 nan 8.310 nan 0.000 0.453 333 D N 2.476 122.776 120.400 -0.167 0.000 2.190 333 D HA -0.015 4.625 4.640 0.000 0.000 0.200 333 D C 2.159 178.452 176.300 -0.012 0.000 0.992 333 D CA 1.480 55.444 54.000 -0.061 0.000 0.854 333 D CB -0.598 40.189 40.800 -0.021 0.000 0.936 333 D HN 0.609 nan 8.370 nan 0.000 0.462 334 A N 0.568 123.407 122.820 0.032 0.000 1.855 334 A HA -0.007 4.313 4.320 0.000 0.000 0.213 334 A C 2.366 179.938 177.584 -0.019 0.000 1.195 334 A CA 0.415 52.486 52.037 0.058 0.000 0.610 334 A CB -0.776 18.368 19.000 0.240 0.000 0.837 334 A HN 0.158 nan 8.150 nan 0.000 0.444 335 L N -0.595 120.626 121.223 -0.003 0.000 2.129 335 L HA -0.245 4.095 4.340 0.000 0.000 0.212 335 L C 2.855 179.716 176.870 -0.016 0.000 1.087 335 L CA 1.415 56.249 54.840 -0.010 0.000 0.757 335 L CB -0.422 41.682 42.059 0.075 0.000 0.896 335 L HN 0.397 nan 8.230 nan 0.000 0.434 336 R N -0.507 119.981 120.500 -0.020 0.000 2.075 336 R HA -0.112 4.228 4.340 0.000 0.000 0.232 336 R C 2.401 178.699 176.300 -0.003 0.000 1.126 336 R CA 1.064 57.158 56.100 -0.010 0.000 0.963 336 R CB -0.221 30.069 30.300 -0.016 0.000 0.858 336 R HN 0.348 nan 8.270 nan 0.000 0.435 337 R N 0.755 121.242 120.500 -0.020 0.000 2.092 337 R HA -0.062 4.278 4.340 0.000 0.000 0.231 337 R C 2.292 178.580 176.300 -0.021 0.000 1.119 337 R CA 1.477 57.560 56.100 -0.028 0.000 0.970 337 R CB -0.250 30.015 30.300 -0.059 0.000 0.864 337 R HN 0.366 nan 8.270 nan 0.000 0.440 338 I N -2.448 118.092 120.570 -0.049 0.000 3.860 338 I HA 0.292 4.462 4.170 0.000 0.000 0.319 338 I C 0.546 176.708 176.117 0.075 0.000 1.279 338 I CA -0.410 60.874 61.300 -0.027 0.000 1.220 338 I CB 0.090 37.969 38.000 -0.201 0.000 1.027 338 I HN -0.176 nan 8.210 nan 0.000 0.428 339 A N 1.824 124.665 122.820 0.035 0.000 2.540 339 A HA 0.392 4.712 4.320 0.000 0.000 0.239 339 A C 1.588 179.124 177.584 -0.081 0.000 1.061 339 A CA 0.783 52.813 52.037 -0.012 0.000 0.758 339 A CB -0.614 18.376 19.000 -0.016 0.000 0.991 339 A HN 1.096 nan 8.150 nan 0.000 0.502 340 G N 1.304 110.012 108.800 -0.154 0.000 2.205 340 G HA2 -0.208 3.752 3.960 0.000 0.000 0.261 340 G HA3 -0.208 3.752 3.960 0.000 0.000 0.261 340 G C 0.305 174.930 174.900 -0.459 0.000 0.980 340 G CA 0.612 45.529 45.100 -0.305 0.000 0.632 340 G HN 1.075 nan 8.290 nan 0.000 0.533 341 H N 0.116 119.089 119.070 -0.162 0.000 2.544 341 H HA 0.466 5.022 4.556 0.000 0.000 0.342 341 H C 0.448 175.655 175.328 -0.201 0.000 1.185 341 H CA -0.603 55.323 56.048 -0.203 0.000 1.264 341 H CB 0.796 30.483 29.762 -0.124 0.000 1.607 341 H HN 0.297 nan 8.280 nan 0.000 0.550 342 H N -0.087 119.040 119.070 0.096 0.000 2.660 342 H HA 0.033 4.589 4.556 0.000 0.000 0.374 342 H C 0.966 176.310 175.328 0.027 0.000 1.291 342 H CA -0.040 56.032 56.048 0.041 0.000 1.437 342 H CB 1.003 30.783 29.762 0.030 0.000 1.509 342 H HN 0.548 nan 8.280 nan 0.000 0.614 343 S N 0.459 116.258 115.700 0.165 0.000 2.387 343 S HA -0.124 4.346 4.470 0.000 0.000 0.226 343 S C 1.908 176.546 174.600 0.064 0.000 1.026 343 S CA 0.905 59.158 58.200 0.088 0.000 0.972 343 S CB -0.008 63.243 63.200 0.086 0.000 0.814 343 S HN 0.526 nan 8.310 nan 0.000 0.477 344 Q N 0.790 120.629 119.800 0.064 0.000 2.368 344 Q HA -0.128 4.212 4.340 0.000 0.000 0.210 344 Q C 1.503 177.514 176.000 0.019 0.000 0.982 344 Q CA 1.048 56.871 55.803 0.035 0.000 0.884 344 Q CB -0.124 28.627 28.738 0.022 0.000 0.933 344 Q HN 0.613 nan 8.270 nan 0.000 0.460 345 E N -0.136 120.079 120.200 0.024 0.000 2.478 345 E HA -0.020 4.330 4.350 0.000 0.000 0.194 345 E C 1.511 178.062 176.600 -0.082 0.000 1.045 345 E CA 0.061 56.446 56.400 -0.024 0.000 0.868 345 E CB 0.158 29.850 29.700 -0.014 0.000 0.885 345 E HN 0.419 nan 8.360 nan 0.000 0.505 346 I N 1.474 122.002 120.570 -0.072 0.000 2.142 346 I HA -0.275 3.895 4.170 0.000 0.000 0.240 346 I C 2.232 178.260 176.117 -0.148 0.000 1.078 346 I CA 1.443 62.665 61.300 -0.129 0.000 1.343 346 I CB -0.152 37.796 38.000 -0.087 0.000 1.046 346 I HN 0.025 nan 8.210 nan 0.000 0.405 347 D N 0.674 121.019 120.400 -0.091 0.000 2.149 347 D HA -0.176 4.464 4.640 0.000 0.000 0.198 347 D C 2.115 178.354 176.300 -0.101 0.000 0.990 347 D CA 1.459 55.402 54.000 -0.094 0.000 0.839 347 D CB 0.071 40.845 40.800 -0.044 0.000 0.948 347 D HN 0.338 nan 8.370 nan 0.000 0.460 348 A N -0.274 122.493 122.820 -0.090 0.000 1.930 348 A HA -0.073 4.248 4.320 0.000 0.000 0.217 348 A C 2.284 179.801 177.584 -0.111 0.000 1.175 348 A CA 0.927 52.914 52.037 -0.084 0.000 0.627 348 A CB -0.569 18.389 19.000 -0.070 0.000 0.815 348 A HN 0.305 nan 8.150 nan 0.000 0.443 349 I N -0.486 119.991 120.570 -0.155 0.000 2.130 349 I HA -0.212 3.958 4.170 0.000 0.000 0.234 349 I C 2.412 178.425 176.117 -0.174 0.000 1.067 349 I CA 1.234 62.426 61.300 -0.180 0.000 1.339 349 I CB -0.397 37.459 38.000 -0.239 0.000 1.073 349 I HN 0.248 nan 8.210 nan 0.000 0.405 350 L N -0.126 120.942 121.223 -0.259 0.000 2.072 350 L HA 0.015 4.355 4.340 0.000 0.000 0.205 350 L C 1.902 178.640 176.870 -0.220 0.000 1.079 350 L CA 1.236 55.858 54.840 -0.362 0.000 0.752 350 L CB -0.731 40.803 42.059 -0.876 0.000 0.906 350 L HN 0.634 nan 8.230 nan 0.000 0.436 351 G N -1.242 107.451 108.800 -0.177 0.000 2.238 351 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 351 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 351 G C 0.111 175.037 174.900 0.044 0.000 0.996 351 G CA 0.107 45.193 45.100 -0.023 0.000 0.632 351 G HN 0.426 nan 8.290 nan 0.000 0.503 352 Y N -0.886 119.384 120.300 -0.051 0.000 2.665 352 Y HA 0.910 5.460 4.550 0.000 0.000 0.336 352 Y C -0.272 175.564 175.900 -0.108 0.000 1.085 352 Y CA -1.282 56.742 58.100 -0.126 0.000 1.096 352 Y CB 1.201 39.534 38.460 -0.211 0.000 1.301 352 Y HN 0.153 nan 8.280 nan 0.000 0.493 353 E N -0.080 120.081 120.200 -0.065 0.000 2.393 353 E HA 0.392 4.742 4.350 0.000 0.000 0.273 353 E C -2.165 174.258 176.600 -0.294 0.000 0.918 353 E CA -1.055 55.327 56.400 -0.030 0.000 0.773 353 E CB 2.348 32.054 29.700 0.009 0.000 1.275 353 E HN 0.896 nan 8.360 nan 0.000 0.451 354 Y N 0.617 120.952 120.300 0.058 0.000 2.885 354 Y HA 0.311 4.861 4.550 0.000 0.000 0.258 354 Y C 0.268 176.148 175.900 -0.033 0.000 0.926 354 Y CA -0.003 57.985 58.100 -0.187 0.000 1.121 354 Y CB 1.459 39.501 38.460 -0.697 0.000 1.213 354 Y HN 0.867 nan 8.280 nan 0.000 0.648 355 G N 1.775 110.699 108.800 0.206 0.000 2.829 355 G HA2 -0.228 3.732 3.960 0.000 0.000 0.628 355 G HA3 -0.228 3.732 3.960 0.000 0.000 0.628 355 G C -1.974 173.092 174.900 0.276 0.000 1.412 355 G CA -0.466 44.756 45.100 0.203 0.000 0.864 355 G HN 0.202 nan 8.290 nan 0.000 0.544 356 P HA 0.146 nan 4.420 nan 0.000 0.227 356 P C 0.806 178.226 177.300 0.200 0.000 1.161 356 P CA 0.797 64.004 63.100 0.179 0.000 0.788 356 P CB 0.289 32.064 31.700 0.125 0.000 0.822 357 V N 0.540 120.602 119.914 0.246 0.000 2.481 357 V HA 0.402 4.522 4.120 0.000 0.000 0.286 357 V C 1.623 177.896 176.094 0.299 0.000 1.042 357 V CA 0.114 62.543 62.300 0.216 0.000 0.928 357 V CB 1.155 33.101 31.823 0.205 0.000 0.986 357 V HN 0.007 nan 8.190 nan 0.000 0.462 358 A N 4.742 127.693 122.820 0.218 0.000 1.855 358 A HA 0.192 4.512 4.320 0.000 0.000 0.213 358 A C 0.687 178.399 177.584 0.214 0.000 1.195 358 A CA 0.903 53.092 52.037 0.254 0.000 0.610 358 A CB 0.109 19.195 19.000 0.143 0.000 0.837 358 A HN 0.619 nan 8.150 nan 0.000 0.444 359 V N 0.936 120.931 119.914 0.135 0.000 2.443 359 V HA 0.268 4.388 4.120 0.000 0.000 0.293 359 V C -0.465 175.684 176.094 0.093 0.000 1.021 359 V CA -0.790 61.571 62.300 0.102 0.000 0.848 359 V CB 1.221 33.071 31.823 0.044 0.000 0.998 359 V HN 0.563 nan 8.190 nan 0.000 0.424 360 H N 4.815 123.907 119.070 0.038 0.000 2.690 360 H HA 0.190 4.746 4.556 0.000 0.000 0.365 360 H C 1.253 176.582 175.328 0.001 0.000 1.142 360 H CA 0.095 56.159 56.048 0.027 0.000 1.417 360 H CB 1.313 31.094 29.762 0.031 0.000 1.446 360 H HN 0.749 nan 8.280 nan 0.000 0.599 361 R N 1.738 122.161 120.500 -0.129 0.000 2.307 361 R HA -0.020 4.320 4.340 0.000 0.000 0.199 361 R C -0.094 176.238 176.300 0.053 0.000 1.000 361 R CA 0.958 57.027 56.100 -0.052 0.000 1.023 361 R CB 0.278 30.508 30.300 -0.117 0.000 0.908 361 R HN 0.411 nan 8.270 nan 0.000 0.473 362 D N 1.013 121.554 120.400 0.235 0.000 2.350 362 D HA -0.009 4.631 4.640 0.000 0.000 0.213 362 D C -0.120 176.225 176.300 0.075 0.000 1.031 362 D CA 0.566 54.659 54.000 0.156 0.000 0.861 362 D CB 0.297 41.213 40.800 0.193 0.000 0.926 362 D HN 0.305 nan 8.370 nan 0.000 0.520 363 D N 0.482 120.924 120.400 0.069 0.000 2.788 363 D HA 0.152 4.793 4.640 0.000 0.000 0.289 363 D C -0.009 176.236 176.300 -0.092 0.000 1.340 363 D CA -0.039 53.962 54.000 0.002 0.000 0.831 363 D CB 1.073 41.911 40.800 0.063 0.000 1.103 363 D HN 0.133 nan 8.370 nan 0.000 0.476 364 M N 1.025 120.553 119.600 -0.119 0.000 2.446 364 M HA 0.447 4.927 4.480 0.000 0.000 0.294 364 M C -1.869 174.299 176.300 -0.219 0.000 1.158 364 M CA -0.590 54.619 55.300 -0.151 0.000 0.899 364 M CB 2.829 35.378 32.600 -0.086 0.000 1.687 364 M HN -0.201 nan 8.290 nan 0.000 0.455 365 I N 2.248 122.656 120.570 -0.270 0.000 2.436 365 I HA 0.320 4.490 4.170 0.000 0.000 0.289 365 I C 0.031 176.018 176.117 -0.216 0.000 1.010 365 I CA -0.488 60.611 61.300 -0.334 0.000 1.098 365 I CB 2.352 39.968 38.000 -0.642 0.000 1.266 365 I HN 0.613 nan 8.210 nan 0.000 0.434 366 T N 5.101 119.563 114.554 -0.153 0.000 2.824 366 T HA 0.643 4.993 4.350 0.000 0.000 0.277 366 T C -0.063 174.594 174.700 -0.071 0.000 0.975 366 T CA 0.040 62.088 62.100 -0.087 0.000 0.966 366 T CB 0.683 69.516 68.868 -0.058 0.000 1.054 366 T HN 0.656 nan 8.240 nan 0.000 0.533 367 R N 0.000 120.476 120.500 -0.039 0.000 2.786 367 R HA 0.000 4.340 4.340 0.000 0.000 0.208 367 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 367 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 367 R HN 0.000 nan 8.270 nan 0.000 0.535