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_E 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 GDSVSGLGTG 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 0.000 176.307 176.300 0.011 0.000 2.045 3 D CA 0.000 54.003 54.000 0.006 0.000 0.868 3 D CB 0.000 40.781 40.800 -0.031 0.000 0.688 4 S N 1.443 117.120 115.700 -0.039 0.000 2.443 4 S HA 0.349 4.819 4.470 0.000 0.000 0.284 4 S C -0.092 174.555 174.600 0.079 0.000 1.206 4 S CA -0.057 58.109 58.200 -0.057 0.000 1.074 4 S CB 0.130 63.271 63.200 -0.098 0.000 0.963 4 S HN 0.175 nan 8.310 nan 0.000 0.501 5 Q N 2.779 122.737 119.800 0.265 0.000 2.215 5 Q HA 0.424 4.764 4.340 0.000 0.000 0.256 5 Q C -0.508 175.572 176.000 0.134 0.000 0.972 5 Q CA -0.714 55.189 55.803 0.167 0.000 0.889 5 Q CB 1.751 30.552 28.738 0.105 0.000 1.281 5 Q HN 0.569 nan 8.270 nan 0.000 0.456 6 T N 1.835 116.421 114.554 0.053 0.000 2.797 6 T HA 0.553 4.903 4.350 0.000 0.000 0.279 6 T C -1.169 173.532 174.700 0.001 0.000 0.991 6 T CA -0.506 61.610 62.100 0.027 0.000 0.979 6 T CB 0.685 69.561 68.868 0.012 0.000 0.943 6 T HN 0.300 nan 8.240 nan 0.000 0.444 7 L N 4.129 125.347 121.223 -0.009 0.000 2.401 7 L HA 0.800 5.140 4.340 0.000 0.000 0.266 7 L C -1.440 175.415 176.870 -0.025 0.000 0.991 7 L CA -0.658 54.165 54.840 -0.027 0.000 0.818 7 L CB 2.007 44.037 42.059 -0.048 0.000 1.321 7 L HN 0.436 nan 8.230 nan 0.000 0.413 8 V N 5.159 125.054 119.914 -0.031 0.000 2.409 8 V HA 0.528 4.648 4.120 0.000 0.000 0.291 8 V C -0.567 175.506 176.094 -0.034 0.000 1.020 8 V CA -0.677 61.601 62.300 -0.037 0.000 0.848 8 V CB 1.744 33.543 31.823 -0.040 0.000 0.990 8 V HN 0.525 nan 8.190 nan 0.000 0.430 9 V N 5.228 125.123 119.914 -0.032 0.000 2.370 9 V HA 0.437 4.557 4.120 0.000 0.000 0.283 9 V C 0.196 176.277 176.094 -0.022 0.000 1.023 9 V CA -0.755 61.535 62.300 -0.017 0.000 0.857 9 V CB 1.693 33.520 31.823 0.007 0.000 0.985 9 V HN 0.742 nan 8.190 nan 0.000 0.443 10 K N 5.772 126.166 120.400 -0.009 0.000 2.263 10 K HA 0.523 4.843 4.320 0.000 0.000 0.272 10 K C -1.454 175.168 176.600 0.035 0.000 1.033 10 K CA -0.491 55.796 56.287 -0.001 0.000 0.884 10 K CB 1.090 33.582 32.500 -0.013 0.000 1.107 10 K HN 0.565 nan 8.250 nan 0.000 0.460 11 L N 3.650 124.914 121.223 0.068 0.000 2.294 11 L HA 0.400 4.740 4.340 0.000 0.000 0.283 11 L C 0.809 177.745 176.870 0.111 0.000 1.015 11 L CA -0.685 54.227 54.840 0.120 0.000 0.831 11 L CB 1.754 43.951 42.059 0.230 0.000 1.217 11 L HN 0.664 nan 8.230 nan 0.000 0.420 12 G N 0.957 109.807 108.800 0.083 0.000 2.562 12 G HA2 0.327 4.287 3.960 0.000 0.000 0.275 12 G HA3 0.327 4.287 3.960 0.000 0.000 0.275 12 G C 0.727 175.676 174.900 0.081 0.000 1.196 12 G CA -0.258 44.885 45.100 0.071 0.000 0.908 12 G HN 0.592 nan 8.290 nan 0.000 0.524 13 T N 0.667 115.262 114.554 0.070 0.000 2.720 13 T HA -0.219 4.131 4.350 0.000 0.000 0.268 13 T C 2.859 177.592 174.700 0.056 0.000 1.037 13 T CA 2.196 64.336 62.100 0.066 0.000 1.144 13 T CB -0.335 68.566 68.868 0.056 0.000 0.864 13 T HN 0.660 nan 8.240 nan 0.000 0.444 14 S N 1.338 117.069 115.700 0.051 0.000 2.399 14 S HA -0.082 4.388 4.470 0.000 0.000 0.231 14 S C 2.173 176.808 174.600 0.059 0.000 1.022 14 S CA 0.883 59.111 58.200 0.047 0.000 0.983 14 S CB -0.943 62.283 63.200 0.044 0.000 0.803 14 S HN 0.322 nan 8.310 nan 0.000 0.480 15 V N 2.519 122.476 119.914 0.072 0.000 2.261 15 V HA -0.120 4.000 4.120 0.000 0.000 0.246 15 V C 2.516 178.667 176.094 0.095 0.000 1.047 15 V CA 1.818 64.173 62.300 0.092 0.000 1.015 15 V CB -0.895 30.984 31.823 0.092 0.000 0.642 15 V HN 0.477 nan 8.190 nan 0.000 0.446 16 L N 0.600 121.869 121.223 0.076 0.000 2.275 16 L HA -0.115 4.225 4.340 0.000 0.000 0.215 16 L C 2.412 179.273 176.870 -0.015 0.000 1.119 16 L CA 1.850 56.712 54.840 0.036 0.000 0.790 16 L CB -0.866 41.224 42.059 0.052 0.000 0.919 16 L HN 0.605 nan 8.230 nan 0.000 0.443 17 T N -4.592 109.957 114.554 -0.008 0.000 3.022 17 T HA 0.222 4.572 4.350 0.000 0.000 0.250 17 T C 1.359 175.998 174.700 -0.101 0.000 1.060 17 T CA 0.358 62.428 62.100 -0.050 0.000 1.013 17 T CB 0.488 69.350 68.868 -0.011 0.000 0.982 17 T HN 0.348 nan 8.240 nan 0.000 0.508 18 G N 1.415 110.192 108.800 -0.038 0.000 2.314 18 G HA2 0.153 4.113 3.960 0.000 0.000 0.292 18 G HA3 0.153 4.113 3.960 0.000 0.000 0.292 18 G C 1.061 175.962 174.900 0.002 0.000 1.059 18 G CA 0.232 45.335 45.100 0.004 0.000 0.982 18 G HN 1.682 nan 8.290 nan 0.000 0.505 19 G N -1.673 107.137 108.800 0.018 0.000 2.187 19 G HA2 0.038 3.998 3.960 0.000 0.000 0.261 19 G HA3 0.038 3.998 3.960 0.000 0.000 0.261 19 G C 1.007 175.905 174.900 -0.003 0.000 1.000 19 G CA 1.759 46.867 45.100 0.014 0.000 0.718 19 G HN 2.466 nan 8.290 nan 0.000 0.519 20 S N -1.061 114.628 115.700 -0.018 0.000 2.677 20 S HA 0.729 5.199 4.470 0.000 0.000 0.290 20 S C 1.432 176.031 174.600 -0.001 0.000 1.124 20 S CA 0.149 58.336 58.200 -0.022 0.000 1.017 20 S CB 1.089 64.263 63.200 -0.044 0.000 1.215 20 S HN 0.774 nan 8.310 nan 0.000 0.524 21 R N -0.528 119.975 120.500 0.005 0.000 2.365 21 R HA 0.358 4.698 4.340 0.000 0.000 0.223 21 R C -0.136 176.248 176.300 0.140 0.000 0.899 21 R CA -0.424 55.713 56.100 0.061 0.000 1.059 21 R CB -0.057 30.242 30.300 -0.000 0.000 1.086 21 R HN 0.408 nan 8.270 nan 0.000 0.522 22 R N 0.938 121.487 120.500 0.082 0.000 2.668 22 R HA 0.436 4.776 4.340 0.000 0.000 0.279 22 R C -0.433 175.871 176.300 0.007 0.000 0.976 22 R CA -0.787 55.361 56.100 0.079 0.000 0.978 22 R CB 1.582 31.919 30.300 0.061 0.000 1.133 22 R HN -0.071 nan 8.270 nan 0.000 0.484 23 L N 1.756 122.974 121.223 -0.009 0.000 2.416 23 L HA 0.136 4.476 4.340 0.000 0.000 0.272 23 L C 0.223 177.038 176.870 -0.091 0.000 1.161 23 L CA -0.125 54.682 54.840 -0.054 0.000 0.845 23 L CB 0.445 42.463 42.059 -0.068 0.000 1.119 23 L HN 0.549 nan 8.230 nan 0.000 0.464 24 N N 3.089 121.710 118.700 -0.131 0.000 2.609 24 N HA 0.183 4.923 4.740 0.000 0.000 0.234 24 N C 0.758 176.191 175.510 -0.129 0.000 1.001 24 N CA -0.284 52.658 53.050 -0.180 0.000 0.926 24 N CB 0.894 39.150 38.487 -0.385 0.000 1.130 24 N HN 0.508 nan 8.380 nan 0.000 0.510 25 R N 1.712 122.148 120.500 -0.107 0.000 2.148 25 R HA -0.025 4.315 4.340 0.000 0.000 0.227 25 R C 1.687 177.953 176.300 -0.058 0.000 1.103 25 R CA 1.232 57.267 56.100 -0.107 0.000 0.983 25 R CB 0.028 30.272 30.300 -0.094 0.000 0.874 25 R HN 0.481 nan 8.270 nan 0.000 0.451 26 A N 0.998 123.818 122.820 0.000 0.000 1.873 26 A HA -0.176 4.144 4.320 0.000 0.000 0.215 26 A C 1.617 179.279 177.584 0.131 0.000 1.186 26 A CA 1.396 53.474 52.037 0.068 0.000 0.616 26 A CB -0.550 18.517 19.000 0.112 0.000 0.823 26 A HN 0.248 nan 8.150 nan 0.000 0.442 27 H N -0.163 118.870 119.070 -0.061 0.000 2.353 27 H HA 0.001 4.557 4.556 0.000 0.000 0.300 27 H C 1.918 177.197 175.328 -0.081 0.000 1.090 27 H CA 1.541 57.557 56.048 -0.055 0.000 1.327 27 H CB -0.363 29.374 29.762 -0.042 0.000 1.383 27 H HN 0.489 nan 8.280 nan 0.000 0.508 28 I N -0.851 119.716 120.570 -0.005 0.000 2.202 28 I HA -0.206 3.964 4.170 0.000 0.000 0.242 28 I C 2.491 178.506 176.117 -0.170 0.000 1.091 28 I CA 0.805 62.007 61.300 -0.163 0.000 1.368 28 I CB -0.266 37.506 38.000 -0.379 0.000 1.058 28 I HN 0.100 nan 8.210 nan 0.000 0.410 29 V N 0.910 120.744 119.914 -0.134 0.000 2.392 29 V HA -0.308 3.812 4.120 0.000 0.000 0.249 29 V C 2.432 178.486 176.094 -0.067 0.000 1.059 29 V CA 2.308 64.549 62.300 -0.097 0.000 1.051 29 V CB -0.302 31.499 31.823 -0.037 0.000 0.658 29 V HN 0.432 nan 8.190 nan 0.000 0.455 30 E N -0.324 119.848 120.200 -0.047 0.000 2.265 30 E HA -0.133 4.217 4.350 0.000 0.000 0.196 30 E C 1.823 178.387 176.600 -0.061 0.000 0.996 30 E CA 1.341 57.713 56.400 -0.048 0.000 0.832 30 E CB -0.225 29.440 29.700 -0.058 0.000 0.756 30 E HN 0.697 nan 8.360 nan 0.000 0.491 31 L N -1.393 119.799 121.223 -0.053 0.000 2.253 31 L HA 0.005 4.346 4.340 0.000 0.000 0.205 31 L C 2.160 179.000 176.870 -0.051 0.000 1.078 31 L CA 0.179 55.006 54.840 -0.021 0.000 0.805 31 L CB -0.098 41.991 42.059 0.050 0.000 0.963 31 L HN -0.000 nan 8.230 nan 0.000 0.459 32 V N 0.247 120.081 119.914 -0.133 0.000 2.332 32 V HA -0.315 3.805 4.120 0.000 0.000 0.248 32 V C 2.676 178.527 176.094 -0.405 0.000 1.055 32 V CA 1.962 64.050 62.300 -0.355 0.000 1.038 32 V CB -0.695 30.796 31.823 -0.554 0.000 0.651 32 V HN 0.445 nan 8.190 nan 0.000 0.450 33 R N -0.149 120.129 120.500 -0.370 0.000 2.096 33 R HA -0.251 4.089 4.340 0.000 0.000 0.240 33 R C 2.443 178.550 176.300 -0.321 0.000 1.139 33 R CA 2.222 58.021 56.100 -0.502 0.000 0.952 33 R CB -0.281 29.901 30.300 -0.198 0.000 0.854 33 R HN 0.614 nan 8.270 nan 0.000 0.436 34 Q N -0.504 119.199 119.800 -0.161 0.000 2.061 34 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 34 Q C 2.451 178.420 176.000 -0.051 0.000 0.984 34 Q CA 1.848 57.601 55.803 -0.083 0.000 0.846 34 Q CB -0.153 28.557 28.738 -0.045 0.000 0.902 34 Q HN 0.497 nan 8.270 nan 0.000 0.421 35 C N 0.336 119.622 119.300 -0.023 0.000 2.432 35 C HA -0.123 4.337 4.460 0.000 0.000 0.277 35 C C 2.909 177.960 174.990 0.101 0.000 1.249 35 C CA 0.689 59.754 59.018 0.079 0.000 1.725 35 C CB -1.280 26.584 27.740 0.206 0.000 2.028 35 C HN 0.626 nan 8.230 nan 0.000 0.477 36 A N -0.176 122.629 122.820 -0.025 0.000 1.908 36 A HA -0.296 4.024 4.320 0.000 0.000 0.218 36 A C 2.172 179.764 177.584 0.014 0.000 1.181 36 A CA 2.028 54.034 52.037 -0.052 0.000 0.627 36 A CB -0.808 17.901 19.000 -0.485 0.000 0.818 36 A HN 0.744 nan 8.150 nan 0.000 0.445 37 Q N -0.591 119.181 119.800 -0.046 0.000 2.096 37 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 37 Q C 2.029 178.084 176.000 0.091 0.000 0.982 37 Q CA 1.707 57.521 55.803 0.020 0.000 0.850 37 Q CB -0.214 28.519 28.738 -0.009 0.000 0.901 37 Q HN 0.727 nan 8.270 nan 0.000 0.422 38 L N -0.569 120.721 121.223 0.113 0.000 2.072 38 L HA -0.184 4.156 4.340 0.000 0.000 0.205 38 L C 2.728 179.740 176.870 0.236 0.000 1.079 38 L CA 1.046 56.007 54.840 0.202 0.000 0.752 38 L CB -0.743 41.382 42.059 0.110 0.000 0.906 38 L HN 0.405 nan 8.230 nan 0.000 0.436 39 H N 0.777 119.908 119.070 0.102 0.000 2.319 39 H HA -0.182 4.374 4.556 0.000 0.000 0.299 39 H C 2.115 177.469 175.328 0.043 0.000 1.092 39 H CA 1.750 57.841 56.048 0.071 0.000 1.302 39 H CB 0.285 30.085 29.762 0.062 0.000 1.373 39 H HN 0.317 nan 8.280 nan 0.000 0.497 40 A N 1.081 124.027 122.820 0.211 0.000 1.940 40 A HA -0.107 4.213 4.320 0.000 0.000 0.219 40 A C 2.564 180.161 177.584 0.023 0.000 1.176 40 A CA 1.845 53.959 52.037 0.128 0.000 0.631 40 A CB -0.967 18.105 19.000 0.120 0.000 0.814 40 A HN 0.550 nan 8.150 nan 0.000 0.446 41 A N -1.911 120.917 122.820 0.014 0.000 2.235 41 A HA 0.401 4.721 4.320 0.000 0.000 0.208 41 A C 1.719 179.172 177.584 -0.218 0.000 1.172 41 A CA 1.219 53.220 52.037 -0.061 0.000 0.786 41 A CB -0.992 18.015 19.000 0.012 0.000 0.804 41 A HN 1.980 nan 8.150 nan 0.000 0.479 42 G N -1.124 107.544 108.800 -0.220 0.000 2.132 42 G HA2 -0.190 3.770 3.960 0.000 0.000 0.228 42 G HA3 -0.190 3.770 3.960 0.000 0.000 0.228 42 G C -0.018 174.684 174.900 -0.330 0.000 1.000 42 G CA 0.144 45.076 45.100 -0.281 0.000 0.693 42 G HN 0.669 nan 8.290 nan 0.000 0.515 43 H N 0.022 119.027 119.070 -0.109 0.000 2.505 43 H HA 0.476 5.032 4.556 0.000 0.000 0.355 43 H C 0.784 176.049 175.328 -0.105 0.000 1.179 43 H CA -0.064 55.937 56.048 -0.078 0.000 1.343 43 H CB 0.740 30.482 29.762 -0.033 0.000 1.501 43 H HN 0.310 nan 8.280 nan 0.000 0.569 44 R N 1.857 122.404 120.500 0.077 0.000 2.246 44 R HA 0.342 4.682 4.340 0.000 0.000 0.332 44 R C -0.416 175.910 176.300 0.043 0.000 0.974 44 R CA -0.615 55.498 56.100 0.022 0.000 0.837 44 R CB 0.926 31.225 30.300 -0.001 0.000 1.145 44 R HN 0.312 nan 8.270 nan 0.000 0.467 45 I N 3.847 124.453 120.570 0.060 0.000 2.377 45 I HA 0.317 4.487 4.170 0.000 0.000 0.293 45 I C 0.013 176.120 176.117 -0.017 0.000 0.987 45 I CA -0.976 60.348 61.300 0.040 0.000 1.185 45 I CB 1.683 39.739 38.000 0.094 0.000 1.341 45 I HN 0.291 nan 8.210 nan 0.000 0.455 46 V N 6.500 126.390 119.914 -0.039 0.000 2.448 46 V HA 0.456 4.576 4.120 0.000 0.000 0.295 46 V C 0.136 176.169 176.094 -0.102 0.000 1.025 46 V CA -0.676 61.575 62.300 -0.081 0.000 0.859 46 V CB 2.369 34.150 31.823 -0.070 0.000 0.988 46 V HN 0.370 nan 8.190 nan 0.000 0.431 47 I N 5.014 125.480 120.570 -0.173 0.000 2.385 47 I HA 0.444 4.614 4.170 0.000 0.000 0.294 47 I C -0.109 175.868 176.117 -0.232 0.000 0.988 47 I CA -0.411 60.741 61.300 -0.246 0.000 1.265 47 I CB 1.769 39.474 38.000 -0.492 0.000 1.388 47 I HN 0.267 nan 8.210 nan 0.000 0.480 48 V N 5.214 125.025 119.914 -0.173 0.000 2.407 48 V HA 0.418 4.538 4.120 0.000 0.000 0.291 48 V C 0.144 176.181 176.094 -0.095 0.000 1.018 48 V CA -0.439 61.786 62.300 -0.124 0.000 0.842 48 V CB 1.877 33.658 31.823 -0.069 0.000 0.996 48 V HN 0.875 nan 8.190 nan 0.000 0.426 49 T N 3.354 117.859 114.554 -0.082 0.000 2.908 49 T HA 0.704 5.054 4.350 0.000 0.000 0.290 49 T C 0.085 174.838 174.700 0.089 0.000 1.034 49 T CA -0.156 61.971 62.100 0.045 0.000 1.010 49 T CB 1.872 70.813 68.868 0.122 0.000 1.068 49 T HN 0.664 nan 8.240 nan 0.000 0.481 50 S N 0.967 116.748 115.700 0.135 0.000 2.702 50 S HA 0.754 5.224 4.470 0.000 0.000 0.272 50 S C 1.296 175.974 174.600 0.131 0.000 1.068 50 S CA -0.044 58.219 58.200 0.106 0.000 0.964 50 S CB 0.416 63.664 63.200 0.080 0.000 1.307 50 S HN 1.672 nan 8.310 nan 0.000 0.567 51 G N 0.286 109.143 108.800 0.095 0.000 2.184 51 G HA2 -0.240 3.720 3.960 0.000 0.000 0.264 51 G HA3 -0.240 3.720 3.960 0.000 0.000 0.264 51 G C 0.909 175.851 174.900 0.070 0.000 0.975 51 G CA 0.763 45.913 45.100 0.082 0.000 0.642 51 G HN 0.946 nan 8.290 nan 0.000 0.536 52 A N 0.194 123.058 122.820 0.073 0.000 1.858 52 A HA 0.211 4.532 4.320 0.000 0.000 0.216 52 A C 2.325 179.932 177.584 0.038 0.000 1.190 52 A CA 1.916 53.987 52.037 0.057 0.000 0.617 52 A CB -0.378 18.656 19.000 0.055 0.000 0.827 52 A HN 0.831 nan 8.150 nan 0.000 0.443 53 I N -0.231 120.363 120.570 0.039 0.000 2.493 53 I HA -0.234 3.936 4.170 0.000 0.000 0.254 53 I C 2.855 178.993 176.117 0.035 0.000 1.160 53 I CA 0.812 62.132 61.300 0.033 0.000 1.445 53 I CB -0.199 37.823 38.000 0.036 0.000 1.086 53 I HN 0.370 nan 8.210 nan 0.000 0.433 54 A N 0.745 123.591 122.820 0.044 0.000 1.873 54 A HA -0.139 4.181 4.320 0.000 0.000 0.215 54 A C 2.575 180.176 177.584 0.028 0.000 1.186 54 A CA 1.706 53.776 52.037 0.054 0.000 0.616 54 A CB -0.873 18.163 19.000 0.060 0.000 0.823 54 A HN 0.393 nan 8.150 nan 0.000 0.442 55 A N -0.377 122.453 122.820 0.017 0.000 1.908 55 A HA 0.061 4.381 4.320 0.000 0.000 0.218 55 A C 2.437 180.011 177.584 -0.016 0.000 1.181 55 A CA 2.085 54.118 52.037 -0.006 0.000 0.627 55 A CB -1.493 17.502 19.000 -0.009 0.000 0.818 55 A HN 0.786 nan 8.150 nan 0.000 0.445 56 G N -0.419 108.375 108.800 -0.009 0.000 2.440 56 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 56 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 56 G C 1.760 176.626 174.900 -0.056 0.000 1.154 56 G CA 0.969 46.065 45.100 -0.006 0.000 0.767 56 G HN 0.618 nan 8.290 nan 0.000 0.552 57 R N 0.255 120.696 120.500 -0.099 0.000 2.062 57 R HA -0.004 4.336 4.340 0.000 0.000 0.231 57 R C 2.441 178.339 176.300 -0.670 0.000 1.136 57 R CA 1.255 57.213 56.100 -0.237 0.000 0.948 57 R CB -0.588 29.668 30.300 -0.073 0.000 0.845 57 R HN 0.527 nan 8.270 nan 0.000 0.430 58 E N 0.635 120.443 120.200 -0.654 0.000 2.070 58 E HA -0.287 4.063 4.350 0.000 0.000 0.197 58 E C 1.894 178.260 176.600 -0.391 0.000 1.004 58 E CA 1.625 57.581 56.400 -0.741 0.000 0.805 58 E CB -0.106 29.491 29.700 -0.172 0.000 0.744 58 E HN 0.386 nan 8.360 nan 0.000 0.451 59 H N -0.279 118.634 119.070 -0.263 0.000 2.495 59 H HA 0.067 4.623 4.556 0.000 0.000 0.287 59 H C 1.653 176.894 175.328 -0.146 0.000 1.033 59 H CA 1.038 56.992 56.048 -0.156 0.000 1.307 59 H CB 0.130 29.833 29.762 -0.098 0.000 1.401 59 H HN 0.157 nan 8.280 nan 0.000 0.555 60 L N -0.973 120.139 121.223 -0.184 0.000 2.592 60 L HA 0.210 4.550 4.340 0.000 0.000 0.227 60 L C 1.190 177.948 176.870 -0.188 0.000 1.127 60 L CA 0.466 55.202 54.840 -0.175 0.000 0.884 60 L CB 0.173 42.177 42.059 -0.092 0.000 1.065 60 L HN 0.563 nan 8.230 nan 0.000 0.457 61 G N -0.490 108.145 108.800 -0.275 0.000 2.182 61 G HA2 -0.340 3.620 3.960 0.000 0.000 0.248 61 G HA3 -0.340 3.620 3.960 0.000 0.000 0.248 61 G C 0.053 174.942 174.900 -0.018 0.000 1.042 61 G CA -0.138 44.871 45.100 -0.153 0.000 0.775 61 G HN 0.414 nan 8.290 nan 0.000 0.501 62 Y N -2.601 117.695 120.300 -0.006 0.000 3.001 62 Y HA -0.193 4.357 4.550 0.000 0.000 0.187 62 Y C -0.659 175.239 175.900 -0.002 0.000 1.462 62 Y CA 0.216 58.316 58.100 -0.001 0.000 0.936 62 Y CB -1.884 36.575 38.460 -0.003 0.000 1.337 62 Y HN 0.543 nan 8.280 nan 0.000 0.428 63 P HA 0.223 nan 4.420 nan 0.000 0.278 63 P C -0.377 176.953 177.300 0.050 0.000 1.258 63 P CA -0.437 62.689 63.100 0.044 0.000 0.811 63 P CB 1.208 32.914 31.700 0.009 0.000 1.063 64 E N 0.596 120.818 120.200 0.036 0.000 2.152 64 E HA 0.389 4.739 4.350 0.000 0.000 0.285 64 E C -0.834 175.780 176.600 0.023 0.000 1.043 64 E CA -0.105 56.313 56.400 0.031 0.000 0.839 64 E CB -0.172 29.542 29.700 0.024 0.000 1.069 64 E HN 0.310 nan 8.360 nan 0.000 0.399 65 L N 5.192 126.430 121.223 0.025 0.000 2.388 65 L HA 0.573 4.913 4.340 0.000 0.000 0.264 65 L C -1.991 174.890 176.870 0.019 0.000 0.998 65 L CA -2.389 52.463 54.840 0.020 0.000 0.817 65 L CB 1.673 43.744 42.059 0.020 0.000 1.338 65 L HN 0.511 nan 8.230 nan 0.000 0.414 66 P HA 0.078 nan 4.420 nan 0.000 0.265 66 P C -0.613 176.697 177.300 0.017 0.000 1.193 66 P CA -0.328 62.781 63.100 0.015 0.000 0.765 66 P CB 0.755 32.463 31.700 0.013 0.000 0.823 67 A N 2.909 125.739 122.820 0.016 0.000 2.797 67 A HA 0.472 4.792 4.320 0.000 0.000 0.296 67 A C 0.754 178.347 177.584 0.016 0.000 1.580 67 A CA 0.136 52.184 52.037 0.017 0.000 1.277 67 A CB -1.095 17.915 19.000 0.017 0.000 1.101 67 A HN 0.685 nan 8.150 nan 0.000 0.562 68 T N -1.948 112.616 114.554 0.017 0.000 2.787 68 T HA 0.527 4.877 4.350 0.000 0.000 0.297 68 T C 0.607 175.317 174.700 0.017 0.000 1.221 68 T CA -0.497 61.612 62.100 0.016 0.000 1.006 68 T CB 0.447 69.323 68.868 0.014 0.000 1.328 68 T HN 0.039 nan 8.240 nan 0.000 0.509 69 I N 1.053 121.633 120.570 0.016 0.000 2.353 69 I HA 0.123 4.293 4.170 0.000 0.000 0.248 69 I C 2.901 179.028 176.117 0.017 0.000 1.119 69 I CA 1.601 62.911 61.300 0.017 0.000 1.417 69 I CB -0.834 37.176 38.000 0.016 0.000 1.078 69 I HN 0.869 nan 8.210 nan 0.000 0.421 70 A N -0.308 122.521 122.820 0.015 0.000 2.014 70 A HA -0.101 4.219 4.320 0.000 0.000 0.218 70 A C 2.454 180.047 177.584 0.015 0.000 1.163 70 A CA 1.677 53.723 52.037 0.015 0.000 0.652 70 A CB -0.659 18.349 19.000 0.013 0.000 0.808 70 A HN 0.378 nan 8.150 nan 0.000 0.449 71 S N -0.010 115.700 115.700 0.016 0.000 2.371 71 S HA -0.099 4.371 4.470 0.000 0.000 0.224 71 S C 1.829 176.440 174.600 0.019 0.000 1.029 71 S CA 1.423 59.633 58.200 0.017 0.000 0.978 71 S CB -0.164 63.047 63.200 0.018 0.000 0.833 71 S HN 0.655 nan 8.310 nan 0.000 0.466 72 K N 1.025 121.437 120.400 0.020 0.000 2.288 72 K HA 0.016 4.337 4.320 0.000 0.000 0.201 72 K C 2.154 178.767 176.600 0.021 0.000 1.048 72 K CA 0.734 57.034 56.287 0.022 0.000 0.956 72 K CB -0.055 32.458 32.500 0.023 0.000 0.746 72 K HN 0.431 nan 8.250 nan 0.000 0.461 73 Q N 0.432 120.243 119.800 0.019 0.000 2.250 73 Q HA -0.047 4.293 4.340 0.000 0.000 0.200 73 Q C 2.172 178.182 176.000 0.016 0.000 0.941 73 Q CA 0.543 56.357 55.803 0.018 0.000 0.872 73 Q CB -0.065 28.683 28.738 0.017 0.000 0.965 73 Q HN 0.212 nan 8.270 nan 0.000 0.480 74 L N 0.128 121.360 121.223 0.016 0.000 2.046 74 L HA -0.146 4.194 4.340 0.000 0.000 0.208 74 L C 1.828 178.707 176.870 0.015 0.000 1.077 74 L CA 1.747 56.596 54.840 0.015 0.000 0.747 74 L CB -0.553 41.514 42.059 0.013 0.000 0.896 74 L HN 0.116 nan 8.230 nan 0.000 0.432 75 L N -0.005 121.227 121.223 0.016 0.000 2.056 75 L HA -0.091 4.249 4.340 0.000 0.000 0.207 75 L C 2.802 179.682 176.870 0.016 0.000 1.078 75 L CA 1.139 55.987 54.840 0.015 0.000 0.749 75 L CB -0.980 41.089 42.059 0.016 0.000 0.901 75 L HN 0.433 nan 8.230 nan 0.000 0.433 76 A N -0.095 122.736 122.820 0.019 0.000 2.015 76 A HA -0.087 4.233 4.320 0.000 0.000 0.219 76 A C 2.503 180.097 177.584 0.017 0.000 1.163 76 A CA 1.494 53.543 52.037 0.021 0.000 0.646 76 A CB -0.522 18.492 19.000 0.023 0.000 0.806 76 A HN 0.395 nan 8.150 nan 0.000 0.448 77 A N -0.455 122.374 122.820 0.015 0.000 1.855 77 A HA 0.017 4.337 4.320 0.000 0.000 0.215 77 A C 2.213 179.802 177.584 0.009 0.000 1.191 77 A CA 1.745 53.789 52.037 0.013 0.000 0.613 77 A CB -0.942 18.065 19.000 0.013 0.000 0.829 77 A HN 0.361 nan 8.150 nan 0.000 0.442 78 V N -0.044 119.878 119.914 0.012 0.000 2.295 78 V HA -0.160 3.960 4.120 0.000 0.000 0.246 78 V C 2.810 178.893 176.094 -0.017 0.000 1.049 78 V CA 2.017 64.324 62.300 0.012 0.000 1.024 78 V CB -1.440 30.409 31.823 0.043 0.000 0.648 78 V HN 0.612 nan 8.190 nan 0.000 0.447 79 G N -0.939 107.858 108.800 -0.005 0.000 2.402 79 G HA2 -0.319 3.641 3.960 0.000 0.000 0.216 79 G HA3 -0.319 3.641 3.960 0.000 0.000 0.216 79 G C 1.517 176.416 174.900 -0.002 0.000 1.162 79 G CA 0.962 46.055 45.100 -0.010 0.000 0.777 79 G HN 0.491 nan 8.290 nan 0.000 0.539 80 Q N 0.999 120.807 119.800 0.013 0.000 2.124 80 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 80 Q C 2.608 178.621 176.000 0.021 0.000 0.977 80 Q CA 1.983 57.804 55.803 0.030 0.000 0.850 80 Q CB -0.637 28.118 28.738 0.028 0.000 0.901 80 Q HN 0.390 nan 8.270 nan 0.000 0.429 81 S N -0.601 115.094 115.700 -0.008 0.000 2.356 81 S HA -0.148 4.322 4.470 0.000 0.000 0.223 81 S C 1.934 176.503 174.600 -0.052 0.000 1.032 81 S CA 0.969 59.154 58.200 -0.025 0.000 1.005 81 S CB -0.173 63.003 63.200 -0.041 0.000 0.867 81 S HN 0.396 nan 8.310 nan 0.000 0.449 82 R N 0.589 121.023 120.500 -0.109 0.000 2.083 82 R HA -0.036 4.304 4.340 0.000 0.000 0.237 82 R C 2.393 178.666 176.300 -0.045 0.000 1.137 82 R CA 1.343 57.360 56.100 -0.139 0.000 0.951 82 R CB -1.182 28.999 30.300 -0.198 0.000 0.851 82 R HN 0.463 nan 8.270 nan 0.000 0.434 83 L N 0.156 121.389 121.223 0.017 0.000 1.994 83 L HA -0.215 4.125 4.340 0.000 0.000 0.208 83 L C 2.472 179.482 176.870 0.233 0.000 1.071 83 L CA 1.091 55.998 54.840 0.111 0.000 0.745 83 L CB -0.313 41.859 42.059 0.188 0.000 0.892 83 L HN 0.125 nan 8.230 nan 0.000 0.431 84 I N -0.363 120.327 120.570 0.201 0.000 2.315 84 I HA -0.301 3.869 4.170 0.000 0.000 0.248 84 I C 2.479 178.705 176.117 0.183 0.000 1.117 84 I CA 1.366 62.802 61.300 0.227 0.000 1.404 84 I CB -0.292 37.781 38.000 0.123 0.000 1.071 84 I HN 0.305 nan 8.210 nan 0.000 0.419 85 Q N 0.171 120.027 119.800 0.093 0.000 2.030 85 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 85 Q C 2.397 178.434 176.000 0.061 0.000 0.986 85 Q CA 2.329 58.167 55.803 0.057 0.000 0.843 85 Q CB -0.362 28.375 28.738 -0.000 0.000 0.904 85 Q HN 0.609 nan 8.270 nan 0.000 0.420 86 L N -0.526 120.705 121.223 0.014 0.000 1.989 86 L HA -0.229 4.111 4.340 0.000 0.000 0.211 86 L C 2.082 178.931 176.870 -0.036 0.000 1.071 86 L CA 1.786 56.580 54.840 -0.077 0.000 0.749 86 L CB -0.360 41.570 42.059 -0.215 0.000 0.890 86 L HN 0.485 nan 8.230 nan 0.000 0.431 87 W N -0.065 121.280 121.300 0.074 0.000 2.338 87 W HA -0.232 4.428 4.660 0.000 0.000 0.304 87 W C 2.724 179.392 176.519 0.247 0.000 1.212 87 W CA 1.083 58.523 57.345 0.158 0.000 1.264 87 W CB -0.151 29.425 29.460 0.194 0.000 1.142 87 W HN 0.230 nan 8.180 nan 0.000 0.512 88 E N 0.613 121.049 120.200 0.393 0.000 2.051 88 E HA -0.240 4.110 4.350 0.000 0.000 0.192 88 E C 1.900 178.643 176.600 0.238 0.000 0.991 88 E CA 1.554 58.132 56.400 0.296 0.000 0.799 88 E CB -0.306 29.506 29.700 0.186 0.000 0.748 88 E HN 0.440 nan 8.360 nan 0.000 0.449 89 Q N 0.078 119.969 119.800 0.152 0.000 2.061 89 Q HA -0.121 4.220 4.340 0.000 0.000 0.204 89 Q C 2.499 178.550 176.000 0.085 0.000 0.984 89 Q CA 1.500 57.356 55.803 0.089 0.000 0.846 89 Q CB -0.073 28.686 28.738 0.035 0.000 0.902 89 Q HN 0.319 nan 8.270 nan 0.000 0.421 90 L N -0.982 120.283 121.223 0.069 0.000 2.156 90 L HA -0.099 4.241 4.340 0.000 0.000 0.208 90 L C 2.006 178.929 176.870 0.088 0.000 1.095 90 L CA 0.772 55.622 54.840 0.016 0.000 0.770 90 L CB -0.257 41.734 42.059 -0.114 0.000 0.914 90 L HN 0.215 nan 8.230 nan 0.000 0.439 91 F N 0.219 120.277 119.950 0.181 0.000 2.293 91 F HA -0.176 4.351 4.527 0.000 0.000 0.297 91 F C 2.902 178.773 175.800 0.119 0.000 1.089 91 F CA 1.240 59.345 58.000 0.175 0.000 1.377 91 F CB -0.046 39.034 39.000 0.134 0.000 1.051 91 F HN 0.118 nan 8.300 nan 0.000 0.511 92 S N 0.121 115.978 115.700 0.263 0.000 2.481 92 S HA -0.131 4.340 4.470 0.000 0.000 0.231 92 S C 1.848 176.481 174.600 0.055 0.000 0.996 92 S CA 0.656 58.938 58.200 0.136 0.000 0.942 92 S CB -0.915 62.364 63.200 0.131 0.000 0.768 92 S HN 0.417 nan 8.310 nan 0.000 0.520 93 I N -0.018 120.565 120.570 0.022 0.000 2.264 93 I HA -0.171 3.999 4.170 0.000 0.000 0.248 93 I C 1.451 177.376 176.117 -0.321 0.000 1.111 93 I CA 1.411 62.611 61.300 -0.166 0.000 1.382 93 I CB -0.276 37.575 38.000 -0.249 0.000 1.060 93 I HN 0.328 nan 8.210 nan 0.000 0.418 94 Y N 0.444 120.755 120.300 0.019 0.000 2.468 94 Y HA 0.289 4.840 4.550 0.000 0.000 0.268 94 Y C 1.653 177.547 175.900 -0.010 0.000 1.177 94 Y CA 0.226 58.336 58.100 0.017 0.000 1.265 94 Y CB -0.000 38.482 38.460 0.037 0.000 1.103 94 Y HN 0.219 nan 8.280 nan 0.000 0.522 95 G N 1.376 110.208 108.800 0.052 0.000 2.249 95 G HA2 -0.308 3.652 3.960 0.000 0.000 0.273 95 G HA3 -0.308 3.652 3.960 0.000 0.000 0.273 95 G C -0.180 174.609 174.900 -0.186 0.000 1.036 95 G CA 0.199 45.266 45.100 -0.054 0.000 0.824 95 G HN 0.386 nan 8.290 nan 0.000 0.504 96 I N 1.067 121.555 120.570 -0.137 0.000 2.404 96 I HA 0.395 4.565 4.170 0.000 0.000 0.293 96 I C 0.517 176.476 176.117 -0.263 0.000 0.992 96 I CA -1.227 59.888 61.300 -0.309 0.000 1.149 96 I CB 1.169 38.981 38.000 -0.312 0.000 1.315 96 I HN 0.043 nan 8.210 nan 0.000 0.446 97 H N 4.688 123.695 119.070 -0.104 0.000 2.546 97 H HA 0.552 5.109 4.556 0.000 0.000 0.365 97 H C -0.294 174.921 175.328 -0.188 0.000 1.220 97 H CA -0.516 55.483 56.048 -0.081 0.000 1.386 97 H CB 1.871 31.605 29.762 -0.046 0.000 1.510 97 H HN 0.385 nan 8.280 nan 0.000 0.591 98 V N -1.406 118.518 119.914 0.016 0.000 2.823 98 V HA 0.835 4.956 4.120 0.000 0.000 0.312 98 V C 0.182 176.250 176.094 -0.043 0.000 1.072 98 V CA -0.916 61.326 62.300 -0.097 0.000 0.937 98 V CB 1.799 33.584 31.823 -0.063 0.000 1.013 98 V HN 0.876 nan 8.190 nan 0.000 0.430 99 G N 2.607 111.361 108.800 -0.078 0.000 2.574 99 G HA2 0.514 4.474 3.960 0.000 0.000 0.306 99 G HA3 0.514 4.474 3.960 0.000 0.000 0.306 99 G C -0.812 174.050 174.900 -0.064 0.000 1.334 99 G CA -0.628 44.437 45.100 -0.057 0.000 0.954 99 G HN 0.996 nan 8.290 nan 0.000 0.500 100 Q N 2.195 121.970 119.800 -0.041 0.000 2.304 100 Q HA 0.486 4.826 4.340 0.000 0.000 0.260 100 Q C -0.468 175.507 176.000 -0.043 0.000 0.965 100 Q CA 0.128 55.908 55.803 -0.038 0.000 0.898 100 Q CB 0.655 29.386 28.738 -0.012 0.000 1.196 100 Q HN 0.484 nan 8.270 nan 0.000 0.402 101 M N 5.505 125.075 119.600 -0.051 0.000 2.106 101 M HA 0.369 4.849 4.480 0.000 0.000 0.288 101 M C -1.368 174.910 176.300 -0.036 0.000 0.941 101 M CA -0.406 54.867 55.300 -0.045 0.000 0.934 101 M CB 1.496 34.061 32.600 -0.058 0.000 1.551 101 M HN 0.474 nan 8.290 nan 0.000 0.437 102 L N 5.659 126.869 121.223 -0.022 0.000 2.295 102 L HA 0.767 5.107 4.340 0.000 0.000 0.285 102 L C -0.802 176.063 176.870 -0.008 0.000 1.035 102 L CA -0.935 53.898 54.840 -0.012 0.000 0.806 102 L CB 1.161 43.218 42.059 -0.003 0.000 1.214 102 L HN 0.609 nan 8.230 nan 0.000 0.426 103 L N 1.072 122.294 121.223 -0.002 0.000 2.630 103 L HA 0.944 5.284 4.340 0.000 0.000 0.258 103 L C -0.278 176.603 176.870 0.020 0.000 1.072 103 L CA -0.474 54.371 54.840 0.007 0.000 0.885 103 L CB 1.838 43.898 42.059 0.001 0.000 1.502 103 L HN 0.581 nan 8.230 nan 0.000 0.406 104 T N -4.217 110.356 114.554 0.032 0.000 2.681 104 T HA 0.519 4.869 4.350 0.000 0.000 0.296 104 T C 0.526 175.265 174.700 0.064 0.000 1.157 104 T CA -0.803 61.322 62.100 0.042 0.000 1.025 104 T CB 1.573 70.463 68.868 0.037 0.000 1.441 104 T HN 0.655 nan 8.240 nan 0.000 0.504 105 R N -0.131 120.411 120.500 0.070 0.000 2.189 105 R HA 0.107 4.447 4.340 0.000 0.000 0.223 105 R C 2.532 178.891 176.300 0.097 0.000 1.092 105 R CA 1.030 57.186 56.100 0.094 0.000 0.989 105 R CB -0.704 29.645 30.300 0.081 0.000 0.876 105 R HN 0.742 nan 8.270 nan 0.000 0.457 106 A N 1.503 124.366 122.820 0.071 0.000 1.972 106 A HA -0.174 4.146 4.320 0.000 0.000 0.219 106 A C 1.422 179.049 177.584 0.073 0.000 1.169 106 A CA 1.494 53.570 52.037 0.065 0.000 0.635 106 A CB -0.198 18.829 19.000 0.045 0.000 0.810 106 A HN 0.177 nan 8.150 nan 0.000 0.446 107 D N -0.957 119.487 120.400 0.074 0.000 2.348 107 D HA 0.016 4.656 4.640 0.000 0.000 0.216 107 D C 0.881 177.256 176.300 0.126 0.000 0.970 107 D CA 0.843 54.886 54.000 0.072 0.000 0.889 107 D CB 0.026 40.854 40.800 0.046 0.000 0.912 107 D HN 0.488 nan 8.370 nan 0.000 0.524 108 M N 0.269 119.983 119.600 0.190 0.000 2.785 108 M HA 0.098 4.578 4.480 0.000 0.000 0.374 108 M C 1.168 177.676 176.300 0.347 0.000 1.221 108 M CA -0.121 55.381 55.300 0.336 0.000 0.912 108 M CB 0.899 33.754 32.600 0.425 0.000 1.355 108 M HN -0.094 nan 8.290 nan 0.000 0.513 109 E N -0.476 119.862 120.200 0.229 0.000 2.276 109 E HA 0.064 4.414 4.350 0.000 0.000 0.193 109 E C -0.162 176.566 176.600 0.213 0.000 0.983 109 E CA 0.332 56.872 56.400 0.233 0.000 0.861 109 E CB 0.421 30.198 29.700 0.128 0.000 0.817 109 E HN 0.315 nan 8.360 nan 0.000 0.485 110 D N 0.718 121.129 120.400 0.017 0.000 2.332 110 D HA 0.112 4.753 4.640 0.000 0.000 0.252 110 D C 0.596 176.504 176.300 -0.652 0.000 1.050 110 D CA -0.468 53.383 54.000 -0.249 0.000 0.970 110 D CB 1.701 42.400 40.800 -0.169 0.000 1.141 110 D HN -0.063 nan 8.370 nan 0.000 0.485 111 R N 0.652 120.481 120.500 -1.118 0.000 2.081 111 R HA -0.159 4.181 4.340 0.000 0.000 0.235 111 R C 1.497 177.567 176.300 -0.384 0.000 1.131 111 R CA 1.719 57.159 56.100 -1.100 0.000 0.960 111 R CB -0.010 29.728 30.300 -0.937 0.000 0.856 111 R HN 0.319 nan 8.270 nan 0.000 0.436 112 E N -0.177 119.858 120.200 -0.276 0.000 2.051 112 E HA -0.125 4.225 4.350 0.000 0.000 0.192 112 E C 2.072 178.628 176.600 -0.072 0.000 0.991 112 E CA 1.485 57.803 56.400 -0.137 0.000 0.799 112 E CB -0.069 29.560 29.700 -0.118 0.000 0.748 112 E HN 0.294 nan 8.360 nan 0.000 0.449 113 R N -0.759 119.708 120.500 -0.055 0.000 2.090 113 R HA -0.032 4.308 4.340 0.000 0.000 0.228 113 R C 2.195 178.517 176.300 0.037 0.000 1.110 113 R CA 0.946 57.042 56.100 -0.007 0.000 0.973 113 R CB -0.343 29.964 30.300 0.013 0.000 0.869 113 R HN 0.187 nan 8.270 nan 0.000 0.440 114 F N 1.591 121.492 119.950 -0.082 0.000 2.102 114 F HA -0.177 4.350 4.527 0.000 0.000 0.298 114 F C 1.809 177.590 175.800 -0.031 0.000 1.105 114 F CA 1.497 59.484 58.000 -0.021 0.000 1.239 114 F CB -0.166 38.840 39.000 0.011 0.000 0.991 114 F HN -0.114 nan 8.300 nan 0.000 0.474 115 L N 0.316 121.582 121.223 0.072 0.000 2.191 115 L HA -0.244 4.096 4.340 0.000 0.000 0.212 115 L C 2.440 179.251 176.870 -0.098 0.000 1.103 115 L CA 1.396 56.219 54.840 -0.028 0.000 0.769 115 L CB -0.982 41.092 42.059 0.024 0.000 0.908 115 L HN 0.370 nan 8.230 nan 0.000 0.438 116 N N 0.619 119.270 118.700 -0.083 0.000 2.106 116 N HA -0.180 4.560 4.740 0.000 0.000 0.188 116 N C 1.894 177.341 175.510 -0.106 0.000 1.029 116 N CA 1.452 54.455 53.050 -0.078 0.000 0.848 116 N CB 0.167 38.621 38.487 -0.055 0.000 1.007 116 N HN 0.316 nan 8.380 nan 0.000 0.423 117 A N 1.871 124.605 122.820 -0.143 0.000 1.877 117 A HA -0.142 4.178 4.320 0.000 0.000 0.216 117 A C 2.308 179.769 177.584 -0.205 0.000 1.186 117 A CA 1.064 53.004 52.037 -0.162 0.000 0.620 117 A CB -0.707 18.187 19.000 -0.176 0.000 0.822 117 A HN 0.363 nan 8.150 nan 0.000 0.443 118 R N -0.250 120.063 120.500 -0.311 0.000 2.080 118 R HA -0.203 4.137 4.340 0.000 0.000 0.236 118 R C 1.561 177.772 176.300 -0.148 0.000 1.137 118 R CA 2.142 58.075 56.100 -0.277 0.000 0.943 118 R CB -0.498 29.596 30.300 -0.343 0.000 0.846 118 R HN 0.470 nan 8.270 nan 0.000 0.431 119 D N -0.398 119.932 120.400 -0.117 0.000 2.104 119 D HA -0.133 4.507 4.640 0.000 0.000 0.194 119 D C 1.854 178.114 176.300 -0.067 0.000 0.994 119 D CA 1.874 55.829 54.000 -0.074 0.000 0.830 119 D CB -0.643 40.122 40.800 -0.058 0.000 0.959 119 D HN 0.281 nan 8.370 nan 0.000 0.452 120 T N 1.491 116.001 114.554 -0.073 0.000 2.665 120 T HA -0.171 4.179 4.350 0.000 0.000 0.268 120 T C 1.825 176.487 174.700 -0.064 0.000 1.035 120 T CA 0.848 62.910 62.100 -0.063 0.000 1.151 120 T CB -0.378 68.452 68.868 -0.064 0.000 0.862 120 T HN 0.037 nan 8.240 nan 0.000 0.438 121 L N 1.522 122.698 121.223 -0.079 0.000 2.046 121 L HA -0.019 4.321 4.340 0.000 0.000 0.208 121 L C 2.329 179.162 176.870 -0.061 0.000 1.077 121 L CA 1.707 56.502 54.840 -0.076 0.000 0.747 121 L CB -0.770 41.233 42.059 -0.094 0.000 0.896 121 L HN 0.024 nan 8.230 nan 0.000 0.432 122 R N 0.295 120.759 120.500 -0.059 0.000 2.083 122 R HA -0.052 4.288 4.340 0.000 0.000 0.237 122 R C 2.221 178.499 176.300 -0.036 0.000 1.137 122 R CA 1.472 57.546 56.100 -0.043 0.000 0.951 122 R CB -1.469 28.807 30.300 -0.039 0.000 0.851 122 R HN 0.524 nan 8.270 nan 0.000 0.434 123 A N 1.177 123.975 122.820 -0.037 0.000 1.972 123 A HA -0.109 4.211 4.320 0.000 0.000 0.219 123 A C 2.424 179.993 177.584 -0.026 0.000 1.169 123 A CA 1.101 53.121 52.037 -0.030 0.000 0.635 123 A CB -0.518 18.463 19.000 -0.031 0.000 0.810 123 A HN 0.184 nan 8.150 nan 0.000 0.446 124 L N -0.766 120.438 121.223 -0.032 0.000 2.005 124 L HA -0.167 4.173 4.340 0.000 0.000 0.207 124 L C 2.593 179.453 176.870 -0.017 0.000 1.072 124 L CA 1.182 56.005 54.840 -0.028 0.000 0.744 124 L CB -0.486 41.547 42.059 -0.043 0.000 0.895 124 L HN 0.381 nan 8.230 nan 0.000 0.433 125 L N -0.576 120.632 121.223 -0.025 0.000 2.042 125 L HA -0.262 4.078 4.340 0.000 0.000 0.210 125 L C 2.202 179.061 176.870 -0.018 0.000 1.076 125 L CA 1.146 55.975 54.840 -0.019 0.000 0.749 125 L CB -0.756 41.287 42.059 -0.026 0.000 0.893 125 L HN 0.282 nan 8.230 nan 0.000 0.432 126 D N 0.157 120.545 120.400 -0.020 0.000 2.190 126 D HA -0.165 4.475 4.640 0.000 0.000 0.200 126 D C 1.257 177.551 176.300 -0.010 0.000 0.992 126 D CA 1.144 55.133 54.000 -0.018 0.000 0.854 126 D CB -0.209 40.580 40.800 -0.017 0.000 0.936 126 D HN 0.370 nan 8.370 nan 0.000 0.462 127 N N 0.183 118.884 118.700 0.002 0.000 2.321 127 N HA 0.068 4.808 4.740 0.000 0.000 0.242 127 N C -0.523 175.018 175.510 0.053 0.000 1.141 127 N CA -0.072 52.991 53.050 0.021 0.000 0.864 127 N CB 0.292 38.791 38.487 0.019 0.000 1.100 127 N HN 0.202 nan 8.380 nan 0.000 0.510 128 N N -0.666 118.063 118.700 0.049 0.000 2.708 128 N HA -0.158 4.582 4.740 0.000 0.000 0.251 128 N C -0.782 174.865 175.510 0.228 0.000 1.123 128 N CA 0.184 53.313 53.050 0.132 0.000 0.739 128 N CB -1.038 37.526 38.487 0.129 0.000 1.113 128 N HN 0.002 nan 8.380 nan 0.000 0.561 129 V N 1.001 120.973 119.914 0.098 0.000 2.546 129 V HA 0.284 4.404 4.120 0.000 0.000 0.284 129 V C 0.831 176.899 176.094 -0.043 0.000 1.050 129 V CA -0.654 61.663 62.300 0.029 0.000 0.981 129 V CB 1.808 33.640 31.823 0.016 0.000 0.990 129 V HN -0.030 nan 8.190 nan 0.000 0.474 130 V N 7.915 127.719 119.914 -0.184 0.000 2.389 130 V HA 0.238 4.358 4.120 0.000 0.000 0.264 130 V C -2.095 173.848 176.094 -0.252 0.000 1.049 130 V CA -1.519 60.613 62.300 -0.279 0.000 0.932 130 V CB 1.086 32.521 31.823 -0.647 0.000 1.011 130 V HN 0.785 nan 8.190 nan 0.000 0.475 131 P HA 0.224 nan 4.420 nan 0.000 0.276 131 P C -0.677 176.500 177.300 -0.205 0.000 1.230 131 P CA -0.166 62.841 63.100 -0.156 0.000 0.776 131 P CB 0.996 32.627 31.700 -0.114 0.000 0.888 132 V N 5.496 125.290 119.914 -0.201 0.000 2.284 132 V HA 0.301 4.421 4.120 0.000 0.000 0.274 132 V C 0.416 176.400 176.094 -0.184 0.000 1.023 132 V CA -0.352 61.785 62.300 -0.271 0.000 0.808 132 V CB 0.255 31.890 31.823 -0.312 0.000 1.035 132 V HN 0.428 nan 8.190 nan 0.000 0.445 133 I N 4.472 124.942 120.570 -0.168 0.000 2.440 133 I HA 0.524 4.694 4.170 0.000 0.000 0.294 133 I C 0.112 176.180 176.117 -0.081 0.000 0.995 133 I CA 0.019 61.257 61.300 -0.103 0.000 1.306 133 I CB 1.554 39.501 38.000 -0.088 0.000 1.407 133 I HN 0.539 nan 8.210 nan 0.000 0.501 134 N N 3.160 121.834 118.700 -0.043 0.000 2.591 134 N HA 0.169 4.909 4.740 0.000 0.000 0.263 134 N C -1.140 174.368 175.510 -0.004 0.000 1.308 134 N CA -0.736 52.305 53.050 -0.016 0.000 0.837 134 N CB 1.736 40.226 38.487 0.004 0.000 1.548 134 N HN 0.527 nan 8.380 nan 0.000 0.493 135 E N 0.279 120.483 120.200 0.007 0.000 2.442 135 E HA 0.014 4.364 4.350 0.000 0.000 0.262 135 E C -0.213 176.395 176.600 0.014 0.000 1.004 135 E CA 0.081 56.489 56.400 0.013 0.000 0.928 135 E CB 0.274 29.985 29.700 0.019 0.000 0.937 135 E HN 0.341 nan 8.360 nan 0.000 0.446 136 N N 4.313 123.021 118.700 0.014 0.000 2.971 136 N HA -0.031 4.709 4.740 0.000 0.000 0.294 136 N C -0.480 175.041 175.510 0.017 0.000 1.210 136 N CA 0.111 53.169 53.050 0.014 0.000 1.157 136 N CB 0.006 38.500 38.487 0.012 0.000 1.450 136 N HN 0.499 nan 8.380 nan 0.000 0.527 137 D N 0.782 121.194 120.400 0.019 0.000 2.178 137 D HA -0.143 4.497 4.640 0.000 0.000 0.201 137 D C 1.350 177.661 176.300 0.019 0.000 0.980 137 D CA 0.833 54.845 54.000 0.021 0.000 0.842 137 D CB 0.258 41.072 40.800 0.024 0.000 0.948 137 D HN 0.576 nan 8.370 nan 0.000 0.472 138 A N 0.545 123.376 122.820 0.018 0.000 2.015 138 A HA -0.004 4.316 4.320 0.000 0.000 0.219 138 A C 1.323 178.916 177.584 0.015 0.000 1.163 138 A CA 0.696 52.742 52.037 0.016 0.000 0.646 138 A CB 0.360 19.369 19.000 0.014 0.000 0.806 138 A HN 0.106 nan 8.150 nan 0.000 0.448 139 V N -0.191 119.731 119.914 0.014 0.000 2.465 139 V HA 0.657 4.777 4.120 0.000 0.000 0.263 139 V C -0.376 175.727 176.094 0.016 0.000 0.981 139 V CA 0.256 62.565 62.300 0.014 0.000 0.838 139 V CB 0.048 31.878 31.823 0.012 0.000 1.068 139 V HN 0.744 nan 8.190 nan 0.000 0.458 140 A N 1.895 124.725 122.820 0.017 0.000 2.565 140 A HA 0.766 5.086 4.320 0.000 0.000 0.298 140 A C -0.111 177.484 177.584 0.020 0.000 1.062 140 A CA -0.140 51.909 52.037 0.019 0.000 0.723 140 A CB 1.423 20.436 19.000 0.021 0.000 1.282 140 A HN 0.673 nan 8.150 nan 0.000 0.400 141 T N -0.137 114.429 114.554 0.020 0.000 2.828 141 T HA 0.565 4.915 4.350 0.000 0.000 0.290 141 T C 1.516 176.229 174.700 0.022 0.000 1.019 141 T CA 0.262 62.374 62.100 0.020 0.000 1.031 141 T CB 1.262 70.142 68.868 0.020 0.000 1.001 141 T HN 1.876 nan 8.240 nan 0.000 0.531 142 A N 0.902 123.734 122.820 0.021 0.000 1.908 142 A HA -0.089 4.231 4.320 0.000 0.000 0.218 142 A C 2.164 179.762 177.584 0.023 0.000 1.181 142 A CA 1.851 53.901 52.037 0.022 0.000 0.627 142 A CB -1.181 17.831 19.000 0.020 0.000 0.818 142 A HN 0.948 nan 8.150 nan 0.000 0.445 143 E N 0.020 120.233 120.200 0.022 0.000 2.171 143 E HA -0.210 4.141 4.350 0.000 0.000 0.197 143 E C 1.738 178.353 176.600 0.025 0.000 0.997 143 E CA 1.727 58.140 56.400 0.022 0.000 0.810 143 E CB -0.489 29.223 29.700 0.020 0.000 0.738 143 E HN 0.933 nan 8.360 nan 0.000 0.467 144 I N -2.582 118.004 120.570 0.028 0.000 3.783 144 I HA 0.157 4.328 4.170 0.000 0.000 0.310 144 I C 0.390 176.529 176.117 0.037 0.000 1.274 144 I CA -0.280 61.040 61.300 0.033 0.000 1.294 144 I CB 0.263 38.283 38.000 0.033 0.000 1.051 144 I HN -0.242 nan 8.210 nan 0.000 0.435 145 K N 1.154 121.574 120.400 0.032 0.000 2.319 145 K HA 0.181 4.501 4.320 0.000 0.000 0.265 145 K C 1.031 177.653 176.600 0.037 0.000 1.000 145 K CA -0.177 56.129 56.287 0.032 0.000 0.943 145 K CB 1.885 34.402 32.500 0.027 0.000 0.950 145 K HN -0.027 nan 8.250 nan 0.000 0.485 146 V N 1.399 121.335 119.914 0.037 0.000 2.591 146 V HA -0.084 4.036 4.120 0.000 0.000 0.249 146 V C 1.514 177.626 176.094 0.029 0.000 1.053 146 V CA 1.933 64.256 62.300 0.038 0.000 1.068 146 V CB -0.621 31.223 31.823 0.036 0.000 0.689 146 V HN 1.219 nan 8.190 nan 0.000 0.462 147 G N 0.859 109.674 108.800 0.025 0.000 2.241 147 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 147 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 147 G C 0.044 174.954 174.900 0.016 0.000 0.998 147 G CA 0.305 45.417 45.100 0.021 0.000 0.621 147 G HN 0.752 nan 8.290 nan 0.000 0.519 148 D N -1.041 119.366 120.400 0.013 0.000 2.812 148 D HA 0.226 4.866 4.640 0.000 0.000 0.210 148 D C 0.099 176.401 176.300 0.002 0.000 1.260 148 D CA -0.725 53.280 54.000 0.008 0.000 0.817 148 D CB 0.095 40.896 40.800 0.002 0.000 1.694 148 D HN -0.136 nan 8.370 nan 0.000 0.530 149 N N 1.045 119.748 118.700 0.005 0.000 2.519 149 N HA -0.094 4.646 4.740 0.000 0.000 0.186 149 N C 0.843 176.345 175.510 -0.014 0.000 1.062 149 N CA 0.629 53.679 53.050 0.000 0.000 0.910 149 N CB 0.060 38.553 38.487 0.010 0.000 0.958 149 N HN 0.403 nan 8.380 nan 0.000 0.445 150 D N 0.347 120.735 120.400 -0.020 0.000 2.078 150 D HA -0.080 4.560 4.640 0.000 0.000 0.193 150 D C 1.419 177.685 176.300 -0.056 0.000 0.990 150 D CA 0.888 54.863 54.000 -0.042 0.000 0.827 150 D CB -0.286 40.484 40.800 -0.050 0.000 0.975 150 D HN 0.304 nan 8.370 nan 0.000 0.451 151 N N 0.689 119.359 118.700 -0.049 0.000 2.244 151 N HA -0.116 4.624 4.740 0.000 0.000 0.183 151 N C 2.044 177.534 175.510 -0.033 0.000 1.016 151 N CA 0.232 53.248 53.050 -0.056 0.000 0.866 151 N CB -0.144 38.319 38.487 -0.040 0.000 0.980 151 N HN 0.110 nan 8.380 nan 0.000 0.430 152 L N 1.768 122.982 121.223 -0.015 0.000 2.042 152 L HA -0.190 4.150 4.340 0.000 0.000 0.210 152 L C 2.495 179.356 176.870 -0.016 0.000 1.076 152 L CA 1.724 56.562 54.840 -0.003 0.000 0.749 152 L CB -0.838 41.220 42.059 -0.001 0.000 0.893 152 L HN 0.177 nan 8.230 nan 0.000 0.432 153 S N -0.847 114.834 115.700 -0.031 0.000 2.402 153 S HA -0.080 4.391 4.470 0.000 0.000 0.229 153 S C 2.115 176.686 174.600 -0.048 0.000 1.021 153 S CA 0.712 58.888 58.200 -0.040 0.000 0.974 153 S CB -0.892 62.282 63.200 -0.044 0.000 0.800 153 S HN 0.511 nan 8.310 nan 0.000 0.484 154 A N 2.213 124.993 122.820 -0.066 0.000 1.902 154 A HA 0.131 4.451 4.320 0.000 0.000 0.217 154 A C 2.333 179.891 177.584 -0.043 0.000 1.181 154 A CA 1.463 53.446 52.037 -0.089 0.000 0.623 154 A CB -0.865 18.042 19.000 -0.154 0.000 0.818 154 A HN 0.549 nan 8.150 nan 0.000 0.443 155 L N -0.875 120.345 121.223 -0.005 0.000 2.056 155 L HA -0.159 4.181 4.340 0.000 0.000 0.207 155 L C 3.098 180.008 176.870 0.067 0.000 1.078 155 L CA 0.985 55.872 54.840 0.078 0.000 0.749 155 L CB -0.602 41.520 42.059 0.106 0.000 0.901 155 L HN 0.430 nan 8.230 nan 0.000 0.433 156 A N 0.195 123.023 122.820 0.013 0.000 1.940 156 A HA -0.191 4.129 4.320 0.000 0.000 0.219 156 A C 2.514 180.089 177.584 -0.015 0.000 1.176 156 A CA 1.800 53.826 52.037 -0.017 0.000 0.631 156 A CB -0.643 18.335 19.000 -0.036 0.000 0.814 156 A HN 0.413 nan 8.150 nan 0.000 0.446 157 A N -0.266 122.550 122.820 -0.007 0.000 1.969 157 A HA -0.009 4.311 4.320 0.000 0.000 0.218 157 A C 2.078 179.678 177.584 0.026 0.000 1.169 157 A CA 1.392 53.426 52.037 -0.005 0.000 0.635 157 A CB -0.526 18.462 19.000 -0.020 0.000 0.810 157 A HN 0.506 nan 8.150 nan 0.000 0.445 158 I N -0.410 120.201 120.570 0.069 0.000 2.202 158 I HA -0.229 3.942 4.170 0.000 0.000 0.242 158 I C 2.293 178.483 176.117 0.123 0.000 1.091 158 I CA 0.974 62.365 61.300 0.152 0.000 1.368 158 I CB -0.347 37.819 38.000 0.277 0.000 1.058 158 I HN 0.260 nan 8.210 nan 0.000 0.410 159 L N 0.620 121.859 121.223 0.027 0.000 2.079 159 L HA -0.208 4.132 4.340 0.000 0.000 0.210 159 L C 2.531 179.352 176.870 -0.082 0.000 1.081 159 L CA 1.432 56.189 54.840 -0.139 0.000 0.752 159 L CB -0.616 41.317 42.059 -0.209 0.000 0.896 159 L HN 0.264 nan 8.230 nan 0.000 0.433 160 A N -0.634 122.162 122.820 -0.040 0.000 2.218 160 A HA 0.296 4.616 4.320 0.000 0.000 0.209 160 A C 1.646 179.225 177.584 -0.008 0.000 1.168 160 A CA 0.592 52.609 52.037 -0.033 0.000 0.804 160 A CB -0.375 18.604 19.000 -0.035 0.000 0.834 160 A HN 0.483 nan 8.150 nan 0.000 0.482 161 G N -0.714 108.095 108.800 0.015 0.000 2.273 161 G HA2 0.066 4.026 3.960 0.000 0.000 0.280 161 G HA3 0.066 4.026 3.960 0.000 0.000 0.280 161 G C 0.421 175.334 174.900 0.020 0.000 1.047 161 G CA 0.473 45.591 45.100 0.030 0.000 0.869 161 G HN 1.545 nan 8.290 nan 0.000 0.502 162 A N -0.525 122.303 122.820 0.013 0.000 2.483 162 A HA 0.509 4.830 4.320 0.000 0.000 0.238 162 A C 1.274 178.863 177.584 0.007 0.000 1.070 162 A CA 0.706 52.745 52.037 0.004 0.000 0.770 162 A CB 0.385 19.380 19.000 -0.008 0.000 1.008 162 A HN 0.313 nan 8.150 nan 0.000 0.497 163 D N 0.599 121.001 120.400 0.003 0.000 2.271 163 D HA 0.066 4.707 4.640 0.000 0.000 0.206 163 D C 0.144 176.436 176.300 -0.012 0.000 0.967 163 D CA 1.245 55.246 54.000 0.002 0.000 0.867 163 D CB 0.288 41.092 40.800 0.006 0.000 0.960 163 D HN 0.563 nan 8.370 nan 0.000 0.509 164 K N 0.183 120.569 120.400 -0.022 0.000 2.508 164 K HA 0.482 4.802 4.320 0.000 0.000 0.260 164 K C -1.423 175.157 176.600 -0.035 0.000 0.949 164 K CA -0.900 55.366 56.287 -0.035 0.000 0.834 164 K CB 2.985 35.456 32.500 -0.048 0.000 1.365 164 K HN -0.163 nan 8.250 nan 0.000 0.437 165 L N 2.709 123.909 121.223 -0.039 0.000 2.356 165 L HA 0.512 4.852 4.340 0.000 0.000 0.277 165 L C -1.814 175.034 176.870 -0.037 0.000 0.996 165 L CA -0.778 54.037 54.840 -0.041 0.000 0.822 165 L CB 1.460 43.487 42.059 -0.053 0.000 1.256 165 L HN 0.551 nan 8.230 nan 0.000 0.413 166 L N 6.237 127.441 121.223 -0.032 0.000 2.298 166 L HA 0.561 4.901 4.340 0.000 0.000 0.284 166 L C -1.424 175.437 176.870 -0.016 0.000 1.013 166 L CA -0.245 54.582 54.840 -0.021 0.000 0.824 166 L CB 1.282 43.329 42.059 -0.020 0.000 1.221 166 L HN 0.617 nan 8.230 nan 0.000 0.418 167 L N 6.780 127.995 121.223 -0.012 0.000 2.272 167 L HA 0.396 4.736 4.340 0.000 0.000 0.284 167 L C -0.501 176.375 176.870 0.010 0.000 1.045 167 L CA -0.408 54.426 54.840 -0.009 0.000 0.842 167 L CB 0.733 42.774 42.059 -0.030 0.000 1.224 167 L HN 0.499 nan 8.230 nan 0.000 0.430 168 L N 2.967 124.203 121.223 0.020 0.000 2.319 168 L HA 0.385 4.725 4.340 0.000 0.000 0.280 168 L C 0.569 177.461 176.870 0.038 0.000 1.099 168 L CA 0.234 55.092 54.840 0.031 0.000 0.828 168 L CB 1.339 43.423 42.059 0.042 0.000 1.150 168 L HN 0.552 nan 8.230 nan 0.000 0.442 169 T N -0.482 114.095 114.554 0.038 0.000 2.883 169 T HA 0.244 4.594 4.350 0.000 0.000 0.284 169 T C 0.438 175.167 174.700 0.048 0.000 1.041 169 T CA -0.532 61.593 62.100 0.043 0.000 1.007 169 T CB 1.674 70.567 68.868 0.042 0.000 1.220 169 T HN 0.563 nan 8.240 nan 0.000 0.552 170 D N 0.381 120.812 120.400 0.051 0.000 2.146 170 D HA 0.026 4.666 4.640 0.000 0.000 0.209 170 D C 1.088 177.422 176.300 0.058 0.000 0.973 170 D CA 0.834 54.866 54.000 0.053 0.000 0.860 170 D CB -0.072 40.758 40.800 0.050 0.000 1.015 170 D HN 0.669 nan 8.370 nan 0.000 0.465 171 Q N 1.168 121.008 119.800 0.066 0.000 2.368 171 Q HA 0.125 4.465 4.340 0.000 0.000 0.237 171 Q C 0.633 176.695 176.000 0.103 0.000 0.987 171 Q CA -0.189 55.669 55.803 0.091 0.000 0.896 171 Q CB 1.366 30.167 28.738 0.104 0.000 1.241 171 Q HN -0.155 nan 8.270 nan 0.000 0.485 172 K N 0.466 120.955 120.400 0.147 0.000 2.280 172 K HA -0.018 4.302 4.320 0.000 0.000 0.202 172 K C 0.084 176.698 176.600 0.023 0.000 1.047 172 K CA 1.200 57.542 56.287 0.091 0.000 0.942 172 K CB -0.390 32.184 32.500 0.123 0.000 0.739 172 K HN 0.975 nan 8.250 nan 0.000 0.457 173 G N 0.763 109.611 108.800 0.081 0.000 3.383 173 G HA2 -0.045 3.915 3.960 0.000 0.000 0.685 173 G HA3 -0.045 3.915 3.960 0.000 0.000 0.685 173 G C -0.910 173.987 174.900 -0.006 0.000 1.104 173 G CA -0.418 44.715 45.100 0.056 0.000 0.957 173 G HN 0.230 nan 8.290 nan 0.000 0.461 174 L N 1.228 122.505 121.223 0.091 0.000 2.805 174 L HA -0.159 4.181 4.340 0.000 0.000 0.688 174 L C -0.478 176.382 176.870 -0.017 0.000 1.050 174 L CA 0.545 55.430 54.840 0.075 0.000 1.362 174 L CB -1.395 40.715 42.059 0.086 0.000 1.968 174 L HN 0.854 nan 8.230 nan 0.000 0.923 175 Y N 1.213 121.523 120.300 0.016 0.000 2.403 175 Y HA 0.295 4.845 4.550 0.000 0.000 0.323 175 Y C 1.914 177.816 175.900 0.003 0.000 1.226 175 Y CA 0.648 58.751 58.100 0.005 0.000 1.235 175 Y CB 1.346 39.810 38.460 0.007 0.000 1.248 175 Y HN 0.575 nan 8.280 nan 0.000 0.489 176 T N -1.191 113.455 114.554 0.154 0.000 3.055 176 T HA 0.468 4.818 4.350 0.000 0.000 0.265 176 T C 0.434 175.191 174.700 0.095 0.000 1.111 176 T CA 0.701 62.854 62.100 0.089 0.000 1.118 176 T CB -0.131 68.771 68.868 0.056 0.000 0.909 176 T HN 0.650 nan 8.240 nan 0.000 0.501 177 A N 0.260 123.159 122.820 0.131 0.000 2.536 177 A HA 0.543 4.863 4.320 0.000 0.000 0.293 177 A C -1.669 175.941 177.584 0.044 0.000 1.119 177 A CA -0.784 51.296 52.037 0.073 0.000 0.654 177 A CB 0.487 19.515 19.000 0.048 0.000 1.291 177 A HN 0.130 nan 8.150 nan 0.000 0.439 178 D N 0.864 121.258 120.400 -0.010 0.000 2.371 178 D HA 0.265 4.905 4.640 0.000 0.000 0.256 178 D C -1.302 174.924 176.300 -0.123 0.000 1.193 178 D CA -1.423 52.530 54.000 -0.079 0.000 0.881 178 D CB 1.248 42.015 40.800 -0.055 0.000 1.143 178 D HN 0.138 nan 8.370 nan 0.000 0.473 179 P HA -0.146 nan 4.420 nan 0.000 0.218 179 P C 1.010 178.230 177.300 -0.133 0.000 1.148 179 P CA 1.083 64.032 63.100 -0.250 0.000 0.822 179 P CB 0.445 31.858 31.700 -0.478 0.000 0.784 180 R N -0.182 120.246 120.500 -0.121 0.000 2.062 180 R HA 0.036 4.376 4.340 0.000 0.000 0.229 180 R C 2.578 178.849 176.300 -0.048 0.000 1.128 180 R CA 1.497 57.553 56.100 -0.073 0.000 0.960 180 R CB -0.852 29.409 30.300 -0.066 0.000 0.855 180 R HN 0.154 nan 8.270 nan 0.000 0.432 181 S N 0.245 115.918 115.700 -0.045 0.000 2.461 181 S HA -0.004 4.466 4.470 0.000 0.000 0.228 181 S C 0.575 175.164 174.600 -0.018 0.000 1.005 181 S CA 0.439 58.623 58.200 -0.026 0.000 0.942 181 S CB -0.039 63.149 63.200 -0.020 0.000 0.776 181 S HN 0.215 nan 8.310 nan 0.000 0.514 182 N N 0.530 119.218 118.700 -0.020 0.000 2.480 182 N HA 0.260 5.000 4.740 0.000 0.000 0.289 182 N C -2.469 173.040 175.510 -0.003 0.000 1.073 182 N CA -1.758 51.289 53.050 -0.005 0.000 0.885 182 N CB 2.143 40.633 38.487 0.006 0.000 1.421 182 N HN -0.107 nan 8.380 nan 0.000 0.503 183 P HA -0.058 nan 4.420 nan 0.000 0.218 183 P C 0.122 177.434 177.300 0.019 0.000 1.152 183 P CA 1.025 64.128 63.100 0.005 0.000 0.826 183 P CB 0.558 32.260 31.700 0.004 0.000 0.790 184 Q N 0.341 120.154 119.800 0.022 0.000 2.945 184 Q HA 0.379 4.719 4.340 0.000 0.000 0.323 184 Q C 0.018 176.047 176.000 0.048 0.000 1.188 184 Q CA -0.106 55.716 55.803 0.031 0.000 0.929 184 Q CB -0.279 28.473 28.738 0.023 0.000 1.531 184 Q HN 0.148 nan 8.270 nan 0.000 0.444 185 A N 1.294 124.154 122.820 0.067 0.000 2.288 185 A HA 0.595 4.915 4.320 0.000 0.000 0.320 185 A C -0.447 177.275 177.584 0.230 0.000 1.217 185 A CA -0.487 51.621 52.037 0.119 0.000 0.840 185 A CB 0.845 19.888 19.000 0.072 0.000 1.179 185 A HN 0.252 nan 8.150 nan 0.000 0.504 186 E N 1.034 121.379 120.200 0.243 0.000 2.393 186 E HA 0.533 4.883 4.350 0.000 0.000 0.273 186 E C -1.231 175.320 176.600 -0.082 0.000 0.918 186 E CA -0.932 55.546 56.400 0.130 0.000 0.773 186 E CB 1.106 30.827 29.700 0.034 0.000 1.275 186 E HN 0.442 nan 8.360 nan 0.000 0.451 187 L N 1.678 122.668 121.223 -0.389 0.000 2.540 187 L HA 0.080 4.420 4.340 0.000 0.000 0.276 187 L C -0.253 176.471 176.870 -0.243 0.000 1.212 187 L CA 0.636 55.169 54.840 -0.513 0.000 0.893 187 L CB -0.058 41.747 42.059 -0.423 0.000 1.138 187 L HN 0.529 nan 8.230 nan 0.000 0.491 188 I N 5.038 125.483 120.570 -0.209 0.000 2.581 188 I HA -0.074 4.096 4.170 0.000 0.000 0.285 188 I C 1.428 177.424 176.117 -0.202 0.000 1.129 188 I CA 0.288 61.494 61.300 -0.158 0.000 1.397 188 I CB 0.264 38.180 38.000 -0.139 0.000 1.399 188 I HN 0.706 nan 8.210 nan 0.000 0.537 189 K N 4.390 124.696 120.400 -0.156 0.000 2.098 189 K HA 0.028 4.348 4.320 0.000 0.000 0.203 189 K C -0.165 176.332 176.600 -0.171 0.000 1.051 189 K CA 0.875 57.076 56.287 -0.143 0.000 0.957 189 K CB 0.464 32.916 32.500 -0.079 0.000 0.738 189 K HN 0.573 nan 8.250 nan 0.000 0.447 190 D N 0.342 120.643 120.400 -0.164 0.000 2.896 190 D HA 0.244 4.884 4.640 0.000 0.000 0.241 190 D C -1.431 174.685 176.300 -0.306 0.000 1.188 190 D CA -0.425 53.461 54.000 -0.190 0.000 0.879 190 D CB 2.550 43.318 40.800 -0.053 0.000 1.553 190 D HN -0.188 nan 8.370 nan 0.000 0.515 191 V N 2.270 121.913 119.914 -0.452 0.000 2.656 191 V HA 0.346 4.466 4.120 0.000 0.000 0.307 191 V C -1.144 174.709 176.094 -0.402 0.000 1.051 191 V CA -0.700 61.388 62.300 -0.354 0.000 0.893 191 V CB 1.772 33.327 31.823 -0.447 0.000 0.999 191 V HN 0.440 nan 8.190 nan 0.000 0.426 192 Y N 2.507 122.814 120.300 0.012 0.000 2.919 192 Y HA 0.648 5.198 4.550 0.000 0.000 0.341 192 Y C 0.795 176.728 175.900 0.054 0.000 1.045 192 Y CA -0.064 58.051 58.100 0.024 0.000 1.218 192 Y CB 1.471 39.897 38.460 -0.056 0.000 1.137 192 Y HN 0.947 nan 8.280 nan 0.000 0.577 193 G N 1.852 110.759 108.800 0.179 0.000 3.019 193 G HA2 -0.168 3.792 3.960 0.000 0.000 0.686 193 G HA3 -0.168 3.792 3.960 0.000 0.000 0.686 193 G C -1.060 173.925 174.900 0.142 0.000 1.056 193 G CA -1.196 43.992 45.100 0.145 0.000 0.774 193 G HN 0.346 nan 8.290 nan 0.000 0.583 194 I N 3.279 123.924 120.570 0.125 0.000 2.519 194 I HA 0.599 4.769 4.170 0.000 0.000 0.287 194 I C 0.499 176.659 176.117 0.072 0.000 1.047 194 I CA 0.166 61.533 61.300 0.112 0.000 1.381 194 I CB 1.505 39.547 38.000 0.069 0.000 1.417 194 I HN 0.845 nan 8.210 nan 0.000 0.540 195 D N 2.673 123.112 120.400 0.066 0.000 2.692 195 D HA 0.146 4.786 4.640 0.000 0.000 0.303 195 D C -0.069 176.256 176.300 0.041 0.000 1.278 195 D CA -0.458 53.570 54.000 0.047 0.000 0.852 195 D CB 0.579 41.406 40.800 0.046 0.000 1.375 195 D HN 0.278 nan 8.370 nan 0.000 0.453 196 D N 0.045 120.463 120.400 0.030 0.000 2.149 196 D HA -0.066 4.574 4.640 0.000 0.000 0.198 196 D C 1.852 178.170 176.300 0.029 0.000 0.990 196 D CA 2.220 56.235 54.000 0.026 0.000 0.839 196 D CB -0.392 40.420 40.800 0.019 0.000 0.948 196 D HN 0.526 nan 8.370 nan 0.000 0.460 197 A N 0.630 123.469 122.820 0.031 0.000 1.873 197 A HA -0.118 4.202 4.320 0.000 0.000 0.215 197 A C 2.130 179.737 177.584 0.039 0.000 1.186 197 A CA 0.952 53.008 52.037 0.031 0.000 0.616 197 A CB -0.724 18.293 19.000 0.029 0.000 0.823 197 A HN 0.242 nan 8.150 nan 0.000 0.442 198 L N 0.087 121.339 121.223 0.049 0.000 2.046 198 L HA -0.132 4.208 4.340 0.000 0.000 0.208 198 L C 2.408 179.317 176.870 0.066 0.000 1.077 198 L CA 1.917 56.795 54.840 0.062 0.000 0.747 198 L CB -0.707 41.403 42.059 0.085 0.000 0.896 198 L HN 0.354 nan 8.230 nan 0.000 0.432 199 R N -0.468 120.067 120.500 0.058 0.000 2.103 199 R HA -0.176 4.165 4.340 0.000 0.000 0.242 199 R C 2.198 178.523 176.300 0.041 0.000 1.142 199 R CA 1.475 57.603 56.100 0.048 0.000 0.960 199 R CB -0.745 29.575 30.300 0.034 0.000 0.858 199 R HN 0.547 nan 8.270 nan 0.000 0.439 200 A N 0.783 123.625 122.820 0.036 0.000 2.015 200 A HA -0.106 4.215 4.320 0.000 0.000 0.219 200 A C 2.089 179.694 177.584 0.036 0.000 1.163 200 A CA 1.094 53.150 52.037 0.031 0.000 0.646 200 A CB -0.329 18.686 19.000 0.026 0.000 0.806 200 A HN 0.194 nan 8.150 nan 0.000 0.448 201 I N -0.576 120.020 120.570 0.042 0.000 2.333 201 I HA -0.183 3.987 4.170 0.000 0.000 0.246 201 I C 2.938 179.090 176.117 0.058 0.000 1.106 201 I CA 0.843 62.172 61.300 0.047 0.000 1.411 201 I CB -0.268 37.759 38.000 0.046 0.000 1.082 201 I HN 0.327 nan 8.210 nan 0.000 0.420 202 A N 0.898 123.757 122.820 0.066 0.000 1.908 202 A HA -0.164 4.156 4.320 0.000 0.000 0.218 202 A C 2.404 180.024 177.584 0.060 0.000 1.181 202 A CA 2.079 54.161 52.037 0.075 0.000 0.627 202 A CB -1.436 17.612 19.000 0.081 0.000 0.818 202 A HN 0.465 nan 8.150 nan 0.000 0.445 203 G N -1.118 107.709 108.800 0.046 0.000 2.403 203 G HA2 -0.203 3.758 3.960 0.000 0.000 0.216 203 G HA3 -0.203 3.758 3.960 0.000 0.000 0.216 203 G C 1.345 176.263 174.900 0.030 0.000 1.154 203 G CA 1.131 46.252 45.100 0.034 0.000 0.784 203 G HN 0.474 nan 8.290 nan 0.000 0.538 204 D N -0.014 120.405 120.400 0.031 0.000 2.323 204 D HA 0.053 4.693 4.640 0.000 0.000 0.209 204 D C 2.427 178.742 176.300 0.024 0.000 0.973 204 D CA 0.338 54.353 54.000 0.024 0.000 0.874 204 D CB 0.260 41.073 40.800 0.023 0.000 0.930 204 D HN 0.184 nan 8.370 nan 0.000 0.521 205 S N -0.704 115.018 115.700 0.038 0.000 2.371 205 S HA -0.010 4.460 4.470 0.000 0.000 0.224 205 S C 0.987 175.595 174.600 0.014 0.000 1.029 205 S CA 0.102 58.327 58.200 0.041 0.000 0.978 205 S CB 0.563 63.820 63.200 0.096 0.000 0.833 205 S HN 0.026 nan 8.310 nan 0.000 0.466 206 V N 2.235 122.164 119.914 0.024 0.000 2.583 206 V HA 0.299 4.420 4.120 0.000 0.000 0.287 206 V C 0.278 176.372 176.094 0.001 0.000 1.051 206 V CA -0.296 62.009 62.300 0.009 0.000 1.010 206 V CB 1.524 33.362 31.823 0.024 0.000 0.988 206 V HN 0.314 nan 8.190 nan 0.000 0.478 207 S N 3.769 119.463 115.700 -0.010 0.000 2.585 207 S HA 0.762 5.232 4.470 0.000 0.000 0.277 207 S C 0.501 175.100 174.600 -0.003 0.000 1.241 207 S CA 0.554 58.750 58.200 -0.007 0.000 1.041 207 S CB 1.057 64.248 63.200 -0.014 0.000 0.987 207 S HN 1.645 nan 8.310 nan 0.000 0.512 208 G N 2.855 111.655 108.800 -0.000 0.000 2.893 208 G HA2 -0.120 3.840 3.960 0.000 0.000 0.222 208 G HA3 -0.120 3.840 3.960 0.000 0.000 0.222 208 G C -0.970 173.934 174.900 0.005 0.000 1.345 208 G CA -0.098 45.003 45.100 0.002 0.000 1.129 208 G HN 1.088 nan 8.290 nan 0.000 0.560 209 L N 1.614 122.842 121.223 0.008 0.000 2.625 209 L HA 0.628 4.968 4.340 0.000 0.000 0.255 209 L C 1.397 178.275 176.870 0.013 0.000 1.493 209 L CA 1.081 55.927 54.840 0.010 0.000 0.796 209 L CB 0.805 42.869 42.059 0.008 0.000 1.064 209 L HN 2.289 nan 8.230 nan 0.000 0.516 210 G N -0.306 108.503 108.800 0.015 0.000 2.480 210 G HA2 -0.358 3.602 3.960 0.000 0.000 0.246 210 G HA3 -0.358 3.602 3.960 0.000 0.000 0.246 210 G C 0.455 175.369 174.900 0.023 0.000 1.073 210 G CA 0.352 45.464 45.100 0.020 0.000 0.643 210 G HN 0.575 nan 8.290 nan 0.000 0.525 211 T N -0.863 113.703 114.554 0.020 0.000 2.058 211 T HA 0.183 4.533 4.350 0.000 0.000 0.581 211 T C 0.881 175.590 174.700 0.016 0.000 0.892 211 T CA 0.954 63.066 62.100 0.020 0.000 3.090 211 T CB -1.424 67.461 68.868 0.028 0.000 1.855 211 T HN 2.072 nan 8.240 nan 0.000 0.478 212 G N 1.278 110.085 108.800 0.013 0.000 2.852 212 G HA2 0.480 4.440 3.960 0.000 0.000 0.280 212 G HA3 0.480 4.440 3.960 0.000 0.000 0.280 212 G C 1.065 175.971 174.900 0.009 0.000 0.731 212 G CA 0.168 45.273 45.100 0.009 0.000 2.037 212 G HN 1.804 nan 8.290 nan 0.000 0.560 213 G N 1.395 110.199 108.800 0.007 0.000 3.743 213 G HA2 -0.136 3.825 3.960 0.000 0.000 0.220 213 G HA3 -0.136 3.825 3.960 0.000 0.000 0.220 213 G C 0.848 175.755 174.900 0.012 0.000 0.914 213 G CA 0.495 45.601 45.100 0.010 0.000 0.851 213 G HN 0.427 nan 8.290 nan 0.000 0.573 214 M N 0.894 120.503 119.600 0.015 0.000 2.571 214 M HA 0.451 4.931 4.480 0.000 0.000 0.259 214 M C 2.279 178.576 176.300 -0.004 0.000 1.205 214 M CA 1.738 57.049 55.300 0.017 0.000 1.138 214 M CB 0.288 32.915 32.600 0.045 0.000 1.329 214 M HN 0.156 nan 8.290 nan 0.000 0.503 215 S N -0.419 115.279 115.700 -0.003 0.000 2.356 215 S HA -0.156 4.314 4.470 0.000 0.000 0.223 215 S C 1.926 176.504 174.600 -0.037 0.000 1.032 215 S CA 2.380 60.572 58.200 -0.014 0.000 1.005 215 S CB -0.624 62.573 63.200 -0.004 0.000 0.867 215 S HN 0.695 nan 8.310 nan 0.000 0.449 216 T N -0.472 114.062 114.554 -0.034 0.000 2.833 216 T HA 0.016 4.366 4.350 0.000 0.000 0.269 216 T C 1.732 176.384 174.700 -0.080 0.000 1.054 216 T CA 1.162 63.234 62.100 -0.047 0.000 1.135 216 T CB -0.409 68.441 68.868 -0.031 0.000 0.869 216 T HN 0.433 nan 8.240 nan 0.000 0.466 217 K N 0.660 121.010 120.400 -0.083 0.000 2.155 217 K HA 0.219 4.539 4.320 0.000 0.000 0.203 217 K C 2.256 178.713 176.600 -0.238 0.000 1.052 217 K CA 0.743 56.950 56.287 -0.133 0.000 0.948 217 K CB -0.261 32.184 32.500 -0.091 0.000 0.728 217 K HN 0.337 nan 8.250 nan 0.000 0.448 218 L N 0.836 121.942 121.223 -0.196 0.000 2.109 218 L HA -0.176 4.164 4.340 0.000 0.000 0.207 218 L C 2.356 179.096 176.870 -0.217 0.000 1.086 218 L CA 1.168 55.860 54.840 -0.248 0.000 0.760 218 L CB -0.346 41.652 42.059 -0.102 0.000 0.910 218 L HN 0.242 nan 8.230 nan 0.000 0.437 219 Q N -0.028 119.682 119.800 -0.151 0.000 2.061 219 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 219 Q C 2.466 178.355 176.000 -0.185 0.000 0.984 219 Q CA 1.877 57.597 55.803 -0.138 0.000 0.846 219 Q CB -0.311 28.369 28.738 -0.096 0.000 0.902 219 Q HN 0.544 nan 8.270 nan 0.000 0.421 220 A N 1.042 123.747 122.820 -0.191 0.000 1.883 220 A HA -0.196 4.124 4.320 0.000 0.000 0.217 220 A C 2.290 179.719 177.584 -0.260 0.000 1.186 220 A CA 1.818 53.731 52.037 -0.206 0.000 0.624 220 A CB -0.960 17.937 19.000 -0.172 0.000 0.822 220 A HN 0.427 nan 8.150 nan 0.000 0.444 221 A N -0.561 122.053 122.820 -0.343 0.000 1.969 221 A HA -0.139 4.181 4.320 0.000 0.000 0.218 221 A C 1.832 179.250 177.584 -0.276 0.000 1.169 221 A CA 2.050 53.839 52.037 -0.414 0.000 0.635 221 A CB -0.581 17.869 19.000 -0.917 0.000 0.810 221 A HN 0.530 nan 8.150 nan 0.000 0.445 222 D N -0.388 119.867 120.400 -0.242 0.000 2.084 222 D HA -0.118 4.522 4.640 0.000 0.000 0.194 222 D C 1.931 178.097 176.300 -0.223 0.000 0.990 222 D CA 1.580 55.483 54.000 -0.162 0.000 0.826 222 D CB -0.177 40.548 40.800 -0.126 0.000 0.971 222 D HN 0.115 nan 8.370 nan 0.000 0.453 223 V N 0.879 120.581 119.914 -0.352 0.000 2.233 223 V HA -0.273 3.847 4.120 0.000 0.000 0.247 223 V C 2.557 178.325 176.094 -0.543 0.000 1.050 223 V CA 2.172 64.056 62.300 -0.693 0.000 1.010 223 V CB -1.018 30.372 31.823 -0.721 0.000 0.637 223 V HN 0.339 nan 8.190 nan 0.000 0.444 224 A N -1.516 121.109 122.820 -0.325 0.000 1.933 224 A HA -0.242 4.078 4.320 0.000 0.000 0.218 224 A C 2.295 179.815 177.584 -0.107 0.000 1.175 224 A CA 2.097 54.021 52.037 -0.188 0.000 0.628 224 A CB -1.034 17.882 19.000 -0.141 0.000 0.814 224 A HN 0.612 nan 8.150 nan 0.000 0.444 225 C N -1.019 118.223 119.300 -0.096 0.000 2.440 225 C HA -0.019 4.441 4.460 0.000 0.000 0.278 225 C C 2.820 177.818 174.990 0.012 0.000 1.295 225 C CA 0.891 59.898 59.018 -0.018 0.000 1.738 225 C CB -1.260 26.490 27.740 0.016 0.000 1.987 225 C HN 0.600 nan 8.230 nan 0.000 0.492 226 R N 1.026 121.523 120.500 -0.006 0.000 2.115 226 R HA -0.050 4.290 4.340 0.000 0.000 0.230 226 R C 2.055 178.427 176.300 0.119 0.000 1.111 226 R CA 1.414 57.560 56.100 0.076 0.000 0.976 226 R CB -0.322 30.064 30.300 0.144 0.000 0.870 226 R HN 0.496 nan 8.270 nan 0.000 0.445 227 A N 0.180 123.052 122.820 0.085 0.000 2.238 227 A HA 0.212 4.532 4.320 0.000 0.000 0.208 227 A C 1.246 178.880 177.584 0.083 0.000 1.177 227 A CA 0.734 52.845 52.037 0.124 0.000 0.804 227 A CB -0.097 18.969 19.000 0.111 0.000 0.823 227 A HN 0.443 nan 8.150 nan 0.000 0.482 228 G N -0.918 107.920 108.800 0.062 0.000 2.130 228 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 228 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 228 G C -0.115 174.809 174.900 0.040 0.000 0.999 228 G CA 0.157 45.290 45.100 0.056 0.000 0.686 228 G HN 0.524 nan 8.290 nan 0.000 0.515 229 I N 1.147 121.730 120.570 0.023 0.000 2.382 229 I HA 0.296 4.466 4.170 0.000 0.000 0.286 229 I C -0.538 175.575 176.117 -0.007 0.000 1.002 229 I CA -1.117 60.186 61.300 0.005 0.000 1.135 229 I CB 1.361 39.356 38.000 -0.008 0.000 1.288 229 I HN -0.139 nan 8.210 nan 0.000 0.448 230 D N 4.019 124.410 120.400 -0.014 0.000 2.493 230 D HA 0.114 4.754 4.640 0.000 0.000 0.240 230 D C 0.255 176.532 176.300 -0.038 0.000 1.142 230 D CA 0.690 54.664 54.000 -0.043 0.000 0.872 230 D CB 0.988 41.738 40.800 -0.083 0.000 1.173 230 D HN 0.517 nan 8.370 nan 0.000 0.467 231 T N 1.046 115.592 114.554 -0.013 0.000 2.893 231 T HA 0.679 5.029 4.350 0.000 0.000 0.293 231 T C -0.970 173.784 174.700 0.090 0.000 1.027 231 T CA -0.732 61.367 62.100 -0.002 0.000 0.988 231 T CB 0.632 69.461 68.868 -0.064 0.000 1.043 231 T HN 0.150 nan 8.240 nan 0.000 0.461 232 I N 4.082 124.688 120.570 0.060 0.000 2.582 232 I HA 0.539 4.709 4.170 0.000 0.000 0.292 232 I C -0.545 175.627 176.117 0.093 0.000 1.066 232 I CA -0.667 60.686 61.300 0.089 0.000 1.053 232 I CB 2.160 40.159 38.000 -0.003 0.000 1.241 232 I HN 0.634 nan 8.210 nan 0.000 0.421 233 I N 5.184 125.848 120.570 0.156 0.000 2.339 233 I HA 0.810 4.980 4.170 0.000 0.000 0.290 233 I C -0.086 176.059 176.117 0.046 0.000 0.994 233 I CA -0.340 61.023 61.300 0.105 0.000 1.191 233 I CB 1.415 39.522 38.000 0.178 0.000 1.343 233 I HN 0.694 nan 8.210 nan 0.000 0.458 234 A N 4.589 127.424 122.820 0.025 0.000 2.606 234 A HA 0.850 5.170 4.320 0.000 0.000 0.293 234 A C -0.732 176.861 177.584 0.014 0.000 1.082 234 A CA -0.711 51.330 52.037 0.006 0.000 0.685 234 A CB 1.417 20.413 19.000 -0.008 0.000 1.284 234 A HN 0.761 nan 8.150 nan 0.000 0.408 235 A N 0.290 123.117 122.820 0.012 0.000 2.492 235 A HA 0.478 4.798 4.320 0.000 0.000 0.254 235 A C 1.405 178.997 177.584 0.015 0.000 1.091 235 A CA 0.420 52.469 52.037 0.021 0.000 0.768 235 A CB -0.217 18.796 19.000 0.021 0.000 1.028 235 A HN 2.003 nan 8.150 nan 0.000 0.498 236 G N 1.236 110.051 108.800 0.025 0.000 2.422 236 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 236 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 236 G C 1.568 176.469 174.900 0.001 0.000 1.140 236 G CA 1.225 46.339 45.100 0.024 0.000 0.775 236 G HN 1.177 nan 8.290 nan 0.000 0.545 237 S N -0.591 115.105 115.700 -0.006 0.000 2.607 237 S HA 0.151 4.621 4.470 0.000 0.000 0.224 237 S C 0.985 175.556 174.600 -0.048 0.000 0.969 237 S CA 0.063 58.233 58.200 -0.050 0.000 0.927 237 S CB 0.047 63.224 63.200 -0.038 0.000 0.772 237 S HN 0.330 nan 8.310 nan 0.000 0.533 238 K N 3.100 123.485 120.400 -0.025 0.000 2.383 238 K HA 0.235 4.556 4.320 0.000 0.000 0.286 238 K C -2.832 173.749 176.600 -0.031 0.000 1.051 238 K CA -2.073 54.200 56.287 -0.024 0.000 0.974 238 K CB 0.351 32.843 32.500 -0.015 0.000 0.968 238 K HN 0.090 nan 8.250 nan 0.000 0.475 239 P HA 0.068 nan 4.420 nan 0.000 0.271 239 P C 0.182 177.465 177.300 -0.027 0.000 1.220 239 P CA 0.304 63.383 63.100 -0.035 0.000 0.768 239 P CB 0.906 32.587 31.700 -0.032 0.000 0.848 240 G N 1.824 110.608 108.800 -0.028 0.000 2.148 240 G HA2 -0.307 3.653 3.960 0.000 0.000 0.254 240 G HA3 -0.307 3.653 3.960 0.000 0.000 0.254 240 G C 0.896 175.781 174.900 -0.026 0.000 0.981 240 G CA 0.157 45.242 45.100 -0.025 0.000 0.670 240 G HN 0.516 nan 8.290 nan 0.000 0.528 241 V N 0.578 120.477 119.914 -0.025 0.000 2.343 241 V HA -0.117 4.003 4.120 0.000 0.000 0.247 241 V C 2.590 178.668 176.094 -0.028 0.000 1.051 241 V CA 2.661 64.947 62.300 -0.024 0.000 1.036 241 V CB -0.282 31.530 31.823 -0.018 0.000 0.654 241 V HN 0.583 nan 8.190 nan 0.000 0.451 242 I N 0.293 120.848 120.570 -0.026 0.000 2.233 242 I HA -0.048 4.122 4.170 0.000 0.000 0.243 242 I C 2.657 178.744 176.117 -0.050 0.000 1.093 242 I CA 1.397 62.678 61.300 -0.031 0.000 1.380 242 I CB -1.226 36.764 38.000 -0.018 0.000 1.067 242 I HN 0.416 nan 8.210 nan 0.000 0.413 243 G N 0.906 109.679 108.800 -0.044 0.000 2.446 243 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 243 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 243 G C 1.241 176.109 174.900 -0.053 0.000 1.168 243 G CA 1.028 46.098 45.100 -0.051 0.000 0.771 243 G HN 0.278 nan 8.290 nan 0.000 0.551 244 D N 0.150 120.525 120.400 -0.041 0.000 2.117 244 D HA -0.091 4.550 4.640 0.000 0.000 0.197 244 D C 2.762 179.034 176.300 -0.048 0.000 0.987 244 D CA 0.701 54.678 54.000 -0.038 0.000 0.829 244 D CB -0.491 40.290 40.800 -0.032 0.000 0.961 244 D HN 0.198 nan 8.370 nan 0.000 0.460 245 V N 0.886 120.768 119.914 -0.054 0.000 2.295 245 V HA -0.264 3.856 4.120 0.000 0.000 0.246 245 V C 2.386 178.435 176.094 -0.076 0.000 1.049 245 V CA 1.502 63.765 62.300 -0.062 0.000 1.024 245 V CB -0.392 31.397 31.823 -0.056 0.000 0.648 245 V HN 0.148 nan 8.190 nan 0.000 0.447 246 M N 0.095 119.636 119.600 -0.100 0.000 2.213 246 M HA -0.153 4.327 4.480 0.000 0.000 0.263 246 M C 1.869 178.107 176.300 -0.103 0.000 1.062 246 M CA 1.722 56.935 55.300 -0.145 0.000 1.105 246 M CB -0.564 31.877 32.600 -0.265 0.000 1.385 246 M HN 0.365 nan 8.290 nan 0.000 0.417 247 E N -0.615 119.543 120.200 -0.069 0.000 2.482 247 E HA 0.128 4.478 4.350 0.000 0.000 0.196 247 E C 0.806 177.389 176.600 -0.029 0.000 1.047 247 E CA 0.518 56.897 56.400 -0.035 0.000 0.869 247 E CB -0.238 29.449 29.700 -0.022 0.000 0.836 247 E HN 0.703 nan 8.360 nan 0.000 0.520 248 G N 2.276 111.050 108.800 -0.042 0.000 2.272 248 G HA2 -0.281 3.679 3.960 0.000 0.000 0.280 248 G HA3 -0.281 3.679 3.960 0.000 0.000 0.280 248 G C 0.048 174.929 174.900 -0.033 0.000 1.067 248 G CA -0.008 45.068 45.100 -0.041 0.000 0.902 248 G HN 0.199 nan 8.290 nan 0.000 0.500 249 I N 0.637 121.185 120.570 -0.036 0.000 2.396 249 I HA 0.315 4.485 4.170 0.000 0.000 0.292 249 I C 1.190 177.283 176.117 -0.040 0.000 0.999 249 I CA -0.315 60.967 61.300 -0.030 0.000 1.310 249 I CB 1.717 39.701 38.000 -0.026 0.000 1.404 249 I HN 0.213 nan 8.210 nan 0.000 0.496 250 S N 5.161 120.840 115.700 -0.036 0.000 2.437 250 S HA 0.133 4.603 4.470 0.000 0.000 0.304 250 S C 0.424 174.995 174.600 -0.049 0.000 1.167 250 S CA -0.218 57.954 58.200 -0.047 0.000 1.106 250 S CB 0.276 63.453 63.200 -0.038 0.000 1.099 250 S HN 0.535 nan 8.310 nan 0.000 0.524 251 V N 4.392 124.272 119.914 -0.057 0.000 3.480 251 V HA 0.453 4.573 4.120 0.000 0.000 0.263 251 V C 1.111 177.168 176.094 -0.061 0.000 1.442 251 V CA 1.085 63.355 62.300 -0.051 0.000 1.053 251 V CB 0.472 32.270 31.823 -0.042 0.000 0.846 251 V HN 0.873 nan 8.190 nan 0.000 0.440 252 G N -0.434 108.320 108.800 -0.075 0.000 3.433 252 G HA2 0.342 4.303 3.960 0.000 0.000 0.173 252 G HA3 0.342 4.303 3.960 0.000 0.000 0.173 252 G C -0.671 174.153 174.900 -0.127 0.000 1.196 252 G CA 0.423 45.469 45.100 -0.089 0.000 1.062 252 G HN 0.123 nan 8.290 nan 0.000 0.699 253 T N 1.451 115.934 114.554 -0.118 0.000 2.770 253 T HA 0.507 4.857 4.350 0.000 0.000 0.283 253 T C -1.015 173.547 174.700 -0.230 0.000 0.988 253 T CA -0.159 61.806 62.100 -0.225 0.000 0.957 253 T CB 1.717 70.434 68.868 -0.252 0.000 0.930 253 T HN 0.397 nan 8.240 nan 0.000 0.443 254 L N 4.783 125.820 121.223 -0.310 0.000 2.259 254 L HA 0.531 4.871 4.340 0.000 0.000 0.288 254 L C -1.198 175.408 176.870 -0.441 0.000 1.051 254 L CA -0.666 53.986 54.840 -0.313 0.000 0.824 254 L CB -0.459 41.381 42.059 -0.365 0.000 1.206 254 L HN 0.512 nan 8.230 nan 0.000 0.429 255 F N 4.654 124.480 119.950 -0.206 0.000 2.421 255 F HA 0.311 4.838 4.527 0.000 0.000 0.358 255 F C 0.990 176.669 175.800 -0.203 0.000 1.115 255 F CA -0.204 57.703 58.000 -0.155 0.000 1.160 255 F CB 0.139 39.078 39.000 -0.103 0.000 1.123 255 F HN 0.422 nan 8.300 nan 0.000 0.508 256 H N 2.147 121.131 119.070 -0.144 0.000 2.582 256 H HA 0.423 4.979 4.556 0.000 0.000 0.345 256 H C 0.198 175.529 175.328 0.005 0.000 1.104 256 H CA -0.523 55.456 56.048 -0.115 0.000 1.390 256 H CB 1.306 30.914 29.762 -0.258 0.000 1.461 256 H HN 0.749 nan 8.280 nan 0.000 0.551 257 A N 2.847 125.737 122.820 0.116 0.000 2.386 257 A HA 0.023 4.344 4.320 0.000 0.000 0.246 257 A C 0.519 178.178 177.584 0.125 0.000 1.089 257 A CA -0.370 51.724 52.037 0.094 0.000 0.790 257 A CB 0.207 19.247 19.000 0.065 0.000 1.042 257 A HN 0.825 nan 8.150 nan 0.000 0.497 258 Q N 0.763 120.622 119.800 0.098 0.000 2.297 258 Q HA 0.389 4.729 4.340 0.000 0.000 0.267 258 Q C 1.123 177.177 176.000 0.090 0.000 1.006 258 Q CA 0.182 56.044 55.803 0.098 0.000 0.896 258 Q CB 0.872 29.660 28.738 0.082 0.000 1.186 258 Q HN 0.852 nan 8.270 nan 0.000 0.392 259 A N 3.530 126.405 122.820 0.092 0.000 1.884 259 A HA -0.174 4.146 4.320 0.000 0.000 0.219 259 A C 1.163 178.782 177.584 0.058 0.000 1.197 259 A CA 2.133 54.214 52.037 0.074 0.000 0.637 259 A CB -0.638 18.396 19.000 0.058 0.000 0.827 259 A HN 0.811 nan 8.150 nan 0.000 0.450 260 T N -1.616 112.970 114.554 0.053 0.000 3.155 260 T HA 0.557 4.907 4.350 0.000 0.000 0.384 260 T C -2.649 172.081 174.700 0.051 0.000 1.351 260 T CA -1.940 60.187 62.100 0.045 0.000 1.198 260 T CB 1.442 70.331 68.868 0.035 0.000 1.106 260 T HN 0.221 nan 8.240 nan 0.000 0.564 261 P HA 0.222 nan 4.420 nan 0.000 0.272 261 P C 0.332 177.669 177.300 0.063 0.000 1.240 261 P CA -0.817 62.323 63.100 0.067 0.000 0.791 261 P CB 0.914 32.656 31.700 0.070 0.000 0.978 262 L N 1.181 122.451 121.223 0.078 0.000 2.490 262 L HA 0.011 4.351 4.340 0.000 0.000 0.274 262 L C 0.294 177.192 176.870 0.047 0.000 1.201 262 L CA -0.092 54.782 54.840 0.057 0.000 0.869 262 L CB -0.121 41.985 42.059 0.078 0.000 1.123 262 L HN 0.293 nan 8.230 nan 0.000 0.484 263 E N 3.484 123.696 120.200 0.020 0.000 2.529 263 E HA -0.115 4.235 4.350 0.000 0.000 0.259 263 E C 0.739 177.360 176.600 0.034 0.000 0.966 263 E CA 0.448 56.864 56.400 0.026 0.000 0.937 263 E CB 0.362 30.071 29.700 0.015 0.000 0.923 263 E HN 0.658 nan 8.360 nan 0.000 0.468 264 N N 3.243 121.978 118.700 0.058 0.000 2.060 264 N HA -0.307 4.434 4.740 0.000 0.000 0.195 264 N C 1.625 177.186 175.510 0.085 0.000 1.028 264 N CA 1.800 54.900 53.050 0.083 0.000 0.861 264 N CB 0.079 38.619 38.487 0.088 0.000 1.029 264 N HN 0.467 nan 8.380 nan 0.000 0.428 265 R N 0.619 121.162 120.500 0.071 0.000 2.208 265 R HA -0.219 4.122 4.340 0.000 0.000 0.262 265 R C 0.593 176.963 176.300 0.115 0.000 1.166 265 R CA 2.143 58.292 56.100 0.082 0.000 0.987 265 R CB -0.252 30.079 30.300 0.052 0.000 0.887 265 R HN 0.557 nan 8.270 nan 0.000 0.459 266 K N -1.450 118.957 120.400 0.011 0.000 2.592 266 K HA 0.166 4.486 4.320 0.000 0.000 0.203 266 K C 0.961 177.349 176.600 -0.352 0.000 1.070 266 K CA -0.325 55.871 56.287 -0.152 0.000 1.062 266 K CB 0.497 32.881 32.500 -0.193 0.000 0.814 266 K HN 0.009 nan 8.250 nan 0.000 0.502 267 R N 0.863 121.265 120.500 -0.164 0.000 2.148 267 R HA -0.017 4.323 4.340 0.000 0.000 0.223 267 R C 1.766 177.920 176.300 -0.243 0.000 1.088 267 R CA 1.603 57.634 56.100 -0.114 0.000 0.985 267 R CB -0.187 30.193 30.300 0.133 0.000 0.880 267 R HN 0.531 nan 8.270 nan 0.000 0.451 268 W N 1.122 122.031 121.300 -0.653 0.000 2.350 268 W HA -0.150 4.510 4.660 0.000 0.000 0.289 268 W C 1.125 177.394 176.519 -0.416 0.000 1.215 268 W CA 0.777 57.462 57.345 -1.100 0.000 1.236 268 W CB -0.806 27.728 29.460 -1.543 0.000 1.130 268 W HN 0.008 nan 8.180 nan 0.000 0.541 269 I N 0.400 120.223 120.570 -1.245 0.000 2.530 269 I HA -0.292 3.878 4.170 0.000 0.000 0.257 269 I C 2.423 178.267 176.117 -0.454 0.000 1.179 269 I CA 1.511 62.144 61.300 -1.110 0.000 1.440 269 I CB -0.858 36.455 38.000 -1.145 0.000 1.087 269 I HN -0.196 nan 8.210 nan 0.000 0.440 270 F N 0.796 120.588 119.950 -0.264 0.000 2.250 270 F HA -0.155 4.372 4.527 0.000 0.000 0.301 270 F C 2.377 178.167 175.800 -0.018 0.000 1.077 270 F CA 0.953 58.887 58.000 -0.109 0.000 1.348 270 F CB -0.241 38.718 39.000 -0.070 0.000 1.040 270 F HN 0.107 nan 8.300 nan 0.000 0.509 271 G N -0.805 108.114 108.800 0.197 0.000 2.921 271 G HA2 0.336 4.296 3.960 0.000 0.000 0.213 271 G HA3 0.336 4.296 3.960 0.000 0.000 0.213 271 G C 0.483 175.491 174.900 0.180 0.000 1.143 271 G CA 0.357 45.591 45.100 0.223 0.000 0.764 271 G HN 0.307 nan 8.290 nan 0.000 0.542 272 A N 1.179 124.072 122.820 0.121 0.000 2.407 272 A HA 0.603 4.923 4.320 0.000 0.000 0.248 272 A C -2.353 175.260 177.584 0.049 0.000 1.082 272 A CA -0.993 51.108 52.037 0.107 0.000 0.785 272 A CB 0.456 19.489 19.000 0.054 0.000 1.020 272 A HN 0.135 nan 8.150 nan 0.000 0.489 273 P HA 0.378 nan 4.420 nan 0.000 0.297 273 P C -2.778 174.467 177.300 -0.091 0.000 1.331 273 P CA -1.896 61.197 63.100 -0.012 0.000 0.803 273 P CB 0.499 32.210 31.700 0.019 0.000 0.929 274 P HA -0.055 nan 4.420 nan 0.000 0.255 274 P C 0.904 178.100 177.300 -0.173 0.000 1.161 274 P CA 0.536 63.465 63.100 -0.286 0.000 0.768 274 P CB 0.161 31.645 31.700 -0.359 0.000 0.746 275 A N 3.428 126.134 122.820 -0.190 0.000 2.066 275 A HA 0.349 4.669 4.320 0.000 0.000 0.218 275 A C 1.135 178.663 177.584 -0.093 0.000 1.157 275 A CA 1.680 53.655 52.037 -0.103 0.000 0.670 275 A CB -0.401 18.558 19.000 -0.068 0.000 0.804 275 A HN 0.628 nan 8.150 nan 0.000 0.453 276 G N -1.267 107.369 108.800 -0.275 0.000 2.490 276 G HA2 0.523 4.483 3.960 0.000 0.000 0.308 276 G HA3 0.523 4.483 3.960 0.000 0.000 0.308 276 G C -1.625 173.138 174.900 -0.228 0.000 1.286 276 G CA -0.067 44.940 45.100 -0.155 0.000 0.825 276 G HN 0.462 nan 8.290 nan 0.000 0.479 277 E N -1.264 118.896 120.200 -0.065 0.000 2.412 277 E HA 0.648 4.998 4.350 0.000 0.000 0.279 277 E C -1.514 175.111 176.600 0.042 0.000 0.984 277 E CA -0.958 55.406 56.400 -0.059 0.000 0.788 277 E CB 2.390 32.071 29.700 -0.032 0.000 1.277 277 E HN 0.459 nan 8.360 nan 0.000 0.455 278 I N 1.157 121.739 120.570 0.021 0.000 2.530 278 I HA 0.347 4.517 4.170 0.000 0.000 0.297 278 I C -0.439 175.698 176.117 0.033 0.000 1.011 278 I CA -0.863 60.470 61.300 0.055 0.000 1.107 278 I CB 2.267 40.301 38.000 0.057 0.000 1.285 278 I HN 0.498 nan 8.210 nan 0.000 0.436 279 T N 4.612 119.187 114.554 0.034 0.000 2.859 279 T HA 0.618 4.969 4.350 0.000 0.000 0.281 279 T C -0.372 174.338 174.700 0.017 0.000 1.005 279 T CA -0.525 61.589 62.100 0.022 0.000 1.025 279 T CB 2.272 71.151 68.868 0.019 0.000 0.977 279 T HN 0.230 nan 8.240 nan 0.000 0.458 280 V N 1.736 121.656 119.914 0.011 0.000 3.007 280 V HA 0.325 4.445 4.120 0.000 0.000 0.311 280 V C -0.361 175.733 176.094 0.001 0.000 1.120 280 V CA -0.991 61.313 62.300 0.007 0.000 0.980 280 V CB 2.527 34.355 31.823 0.008 0.000 1.033 280 V HN 0.875 nan 8.190 nan 0.000 0.429 281 D N 1.231 121.630 120.400 -0.003 0.000 2.383 281 D HA -0.007 4.633 4.640 0.000 0.000 0.233 281 D C 1.014 177.312 176.300 -0.003 0.000 1.233 281 D CA 0.605 54.602 54.000 -0.005 0.000 0.881 281 D CB 0.654 41.450 40.800 -0.007 0.000 1.212 281 D HN 0.732 nan 8.370 nan 0.000 0.467 282 E N -0.117 120.081 120.200 -0.004 0.000 2.072 282 E HA -0.043 4.307 4.350 0.000 0.000 0.191 282 E C 2.013 178.612 176.600 -0.002 0.000 0.985 282 E CA 1.400 57.798 56.400 -0.002 0.000 0.801 282 E CB -0.267 29.432 29.700 -0.003 0.000 0.750 282 E HN 0.583 nan 8.360 nan 0.000 0.452 283 G N -0.056 108.743 108.800 -0.002 0.000 2.422 283 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 283 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 283 G C 1.581 176.480 174.900 -0.001 0.000 1.140 283 G CA 0.741 45.841 45.100 -0.001 0.000 0.775 283 G HN 0.390 nan 8.290 nan 0.000 0.545 284 A N 0.397 123.216 122.820 -0.001 0.000 1.874 284 A HA 0.067 4.387 4.320 0.000 0.000 0.214 284 A C 2.496 180.078 177.584 -0.003 0.000 1.189 284 A CA 2.207 54.243 52.037 -0.001 0.000 0.615 284 A CB -0.929 18.072 19.000 0.000 0.000 0.830 284 A HN 0.239 nan 8.150 nan 0.000 0.443 285 T N 0.707 115.260 114.554 -0.003 0.000 2.685 285 T HA -0.188 4.162 4.350 0.000 0.000 0.268 285 T C 2.126 176.823 174.700 -0.005 0.000 1.034 285 T CA 1.930 64.028 62.100 -0.003 0.000 1.149 285 T CB -0.456 68.411 68.868 -0.002 0.000 0.860 285 T HN 0.604 nan 8.240 nan 0.000 0.449 286 A N 1.239 124.056 122.820 -0.004 0.000 1.872 286 A HA 0.274 4.594 4.320 0.000 0.000 0.214 286 A C 2.687 180.267 177.584 -0.007 0.000 1.187 286 A CA 1.688 53.722 52.037 -0.005 0.000 0.614 286 A CB -1.151 17.847 19.000 -0.003 0.000 0.826 286 A HN 0.507 nan 8.150 nan 0.000 0.442 287 A N 0.035 122.850 122.820 -0.007 0.000 1.908 287 A HA -0.124 4.196 4.320 0.000 0.000 0.218 287 A C 2.141 179.715 177.584 -0.016 0.000 1.181 287 A CA 1.639 53.669 52.037 -0.011 0.000 0.627 287 A CB -0.638 18.356 19.000 -0.010 0.000 0.818 287 A HN 0.503 nan 8.150 nan 0.000 0.445 288 I N -0.688 119.873 120.570 -0.016 0.000 2.142 288 I HA -0.243 3.927 4.170 0.000 0.000 0.240 288 I C 2.382 178.487 176.117 -0.020 0.000 1.078 288 I CA 1.305 62.592 61.300 -0.021 0.000 1.343 288 I CB -0.246 37.742 38.000 -0.018 0.000 1.046 288 I HN 0.292 nan 8.210 nan 0.000 0.405 289 L N -0.345 120.868 121.223 -0.015 0.000 2.168 289 L HA -0.049 4.291 4.340 0.000 0.000 0.203 289 L C 2.315 179.179 176.870 -0.010 0.000 1.078 289 L CA 1.000 55.832 54.840 -0.013 0.000 0.780 289 L CB -0.407 41.647 42.059 -0.010 0.000 0.939 289 L HN 0.192 nan 8.230 nan 0.000 0.451 290 E N 0.128 120.323 120.200 -0.008 0.000 2.170 290 E HA -0.026 4.324 4.350 0.000 0.000 0.191 290 E C 1.454 178.050 176.600 -0.007 0.000 0.981 290 E CA 0.520 56.917 56.400 -0.006 0.000 0.830 290 E CB 0.311 30.009 29.700 -0.004 0.000 0.775 290 E HN 0.381 nan 8.360 nan 0.000 0.470 291 R N -0.381 120.113 120.500 -0.010 0.000 2.535 291 R HA 0.171 4.511 4.340 0.000 0.000 0.323 291 R C 0.481 176.772 176.300 -0.015 0.000 0.979 291 R CA 0.360 56.454 56.100 -0.011 0.000 1.120 291 R CB 1.327 31.620 30.300 -0.010 0.000 1.306 291 R HN 0.128 nan 8.270 nan 0.000 0.540 292 G N 2.155 110.944 108.800 -0.019 0.000 2.356 292 G HA2 -0.293 3.667 3.960 0.000 0.000 0.296 292 G HA3 -0.293 3.667 3.960 0.000 0.000 0.296 292 G C -0.125 174.753 174.900 -0.037 0.000 1.022 292 G CA 0.594 45.679 45.100 -0.025 0.000 0.961 292 G HN 0.296 nan 8.290 nan 0.000 0.510 293 S N -0.613 115.064 115.700 -0.040 0.000 2.646 293 S HA 0.701 5.171 4.470 0.000 0.000 0.276 293 S C 0.760 175.314 174.600 -0.077 0.000 1.222 293 S CA -0.394 57.773 58.200 -0.055 0.000 1.014 293 S CB 1.672 64.850 63.200 -0.037 0.000 0.991 293 S HN 0.476 nan 8.310 nan 0.000 0.533 294 S N 1.028 116.658 115.700 -0.118 0.000 2.585 294 S HA 0.272 4.742 4.470 0.000 0.000 0.273 294 S C -0.217 174.347 174.600 -0.059 0.000 1.339 294 S CA -0.575 57.543 58.200 -0.137 0.000 1.028 294 S CB 0.230 63.278 63.200 -0.253 0.000 0.906 294 S HN 0.504 nan 8.310 nan 0.000 0.528 295 L N 4.000 125.206 121.223 -0.028 0.000 2.313 295 L HA 0.436 4.776 4.340 0.000 0.000 0.282 295 L C -0.960 175.926 176.870 0.026 0.000 1.092 295 L CA 0.282 55.125 54.840 0.004 0.000 0.831 295 L CB -0.138 41.932 42.059 0.018 0.000 1.159 295 L HN 0.517 nan 8.230 nan 0.000 0.442 296 L N 7.727 128.966 121.223 0.026 0.000 2.343 296 L HA 0.461 4.801 4.340 0.000 0.000 0.275 296 L C -1.155 175.735 176.870 0.032 0.000 1.056 296 L CA -1.675 53.189 54.840 0.041 0.000 0.804 296 L CB 1.173 43.258 42.059 0.044 0.000 1.203 296 L HN 0.508 nan 8.230 nan 0.000 0.440 297 P HA -0.189 nan 4.420 nan 0.000 0.216 297 P C 1.068 178.358 177.300 -0.016 0.000 1.150 297 P CA 1.317 64.415 63.100 -0.002 0.000 0.837 297 P CB 0.210 31.886 31.700 -0.041 0.000 0.786 298 K N -0.397 119.996 120.400 -0.012 0.000 2.108 298 K HA -0.205 4.116 4.320 0.000 0.000 0.219 298 K C 2.274 178.845 176.600 -0.048 0.000 1.054 298 K CA 2.137 58.397 56.287 -0.045 0.000 0.945 298 K CB -1.221 31.295 32.500 0.027 0.000 0.728 298 K HN 0.261 nan 8.250 nan 0.000 0.462 299 G N 0.220 109.010 108.800 -0.016 0.000 2.985 299 G HA2 0.082 4.042 3.960 0.000 0.000 0.209 299 G HA3 0.082 4.042 3.960 0.000 0.000 0.209 299 G C 0.445 175.337 174.900 -0.013 0.000 1.165 299 G CA -0.319 44.772 45.100 -0.014 0.000 0.776 299 G HN 0.107 nan 8.290 nan 0.000 0.541 300 I N 1.128 121.691 120.570 -0.011 0.000 2.517 300 I HA 0.103 4.273 4.170 0.000 0.000 0.285 300 I C 1.086 177.196 176.117 -0.013 0.000 1.106 300 I CA -0.312 60.988 61.300 0.000 0.000 1.402 300 I CB 1.447 39.456 38.000 0.015 0.000 1.399 300 I HN -0.077 nan 8.210 nan 0.000 0.535 301 K N 3.811 124.209 120.400 -0.004 0.000 2.276 301 K HA 0.151 4.471 4.320 0.000 0.000 0.198 301 K C 0.355 176.954 176.600 -0.001 0.000 1.052 301 K CA 0.519 56.800 56.287 -0.010 0.000 0.984 301 K CB 0.342 32.838 32.500 -0.008 0.000 0.836 301 K HN 0.767 nan 8.250 nan 0.000 0.490 302 S N -0.833 114.877 115.700 0.016 0.000 2.565 302 S HA 0.554 5.024 4.470 0.000 0.000 0.269 302 S C -0.806 173.825 174.600 0.052 0.000 1.153 302 S CA -0.988 57.227 58.200 0.026 0.000 0.835 302 S CB 2.011 65.225 63.200 0.023 0.000 1.122 302 S HN -0.191 nan 8.310 nan 0.000 0.462 303 V N 1.101 121.054 119.914 0.064 0.000 2.735 303 V HA 0.823 4.943 4.120 0.000 0.000 0.310 303 V C -0.549 175.613 176.094 0.112 0.000 1.061 303 V CA -0.478 61.891 62.300 0.116 0.000 0.913 303 V CB 2.133 34.024 31.823 0.113 0.000 1.005 303 V HN 1.080 nan 8.190 nan 0.000 0.428 304 T N 2.328 116.986 114.554 0.175 0.000 2.928 304 T HA 0.787 5.137 4.350 0.000 0.000 0.296 304 T C 0.009 174.844 174.700 0.226 0.000 1.000 304 T CA 0.189 62.375 62.100 0.144 0.000 0.989 304 T CB 1.348 70.273 68.868 0.095 0.000 1.005 304 T HN 1.661 nan 8.240 nan 0.000 0.442 305 G N 3.099 111.993 108.800 0.156 0.000 2.661 305 G HA2 -0.093 3.867 3.960 0.000 0.000 0.685 305 G HA3 -0.093 3.867 3.960 0.000 0.000 0.685 305 G C -1.388 173.585 174.900 0.122 0.000 1.298 305 G CA -1.142 44.064 45.100 0.176 0.000 0.855 305 G HN 0.661 nan 8.290 nan 0.000 0.560 306 N N 0.640 119.406 118.700 0.110 0.000 2.546 306 N HA 0.692 5.432 4.740 0.000 0.000 0.238 306 N C -0.381 175.186 175.510 0.094 0.000 0.984 306 N CA -0.138 52.915 53.050 0.004 0.000 0.935 306 N CB 0.542 39.035 38.487 0.010 0.000 1.122 306 N HN 0.656 nan 8.380 nan 0.000 0.510 307 F N -1.345 118.622 119.950 0.029 0.000 2.640 307 F HA 0.774 5.301 4.527 0.000 0.000 0.324 307 F C 0.079 175.899 175.800 0.034 0.000 1.077 307 F CA -1.054 56.962 58.000 0.026 0.000 0.965 307 F CB 0.954 39.966 39.000 0.020 0.000 1.351 307 F HN -0.062 nan 8.300 nan 0.000 0.487 308 S N -0.328 115.521 115.700 0.249 0.000 2.718 308 S HA 0.558 5.028 4.470 0.000 0.000 0.300 308 S C -0.688 174.018 174.600 0.177 0.000 1.117 308 S CA -1.176 57.101 58.200 0.127 0.000 1.002 308 S CB 1.322 64.560 63.200 0.063 0.000 1.092 308 S HN 0.842 nan 8.310 nan 0.000 0.542 309 R N -0.160 120.372 120.500 0.053 0.000 2.623 309 R HA 0.446 4.786 4.340 0.000 0.000 0.271 309 R C 0.937 177.214 176.300 -0.039 0.000 1.043 309 R CA 0.606 56.685 56.100 -0.034 0.000 1.083 309 R CB -0.518 29.605 30.300 -0.295 0.000 0.974 309 R HN 0.929 nan 8.270 nan 0.000 0.436 310 G N 1.081 109.869 108.800 -0.021 0.000 2.225 310 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 310 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 310 G C -0.163 174.775 174.900 0.063 0.000 0.988 310 G CA 0.364 45.466 45.100 0.004 0.000 0.625 310 G HN 0.712 nan 8.290 nan 0.000 0.527 311 E N 0.116 120.363 120.200 0.080 0.000 2.349 311 E HA 0.473 4.823 4.350 0.000 0.000 0.265 311 E C 0.239 176.842 176.600 0.005 0.000 1.064 311 E CA -0.528 55.915 56.400 0.071 0.000 0.886 311 E CB 1.998 31.757 29.700 0.097 0.000 1.036 311 E HN 0.112 nan 8.360 nan 0.000 0.413 312 V N 3.480 123.380 119.914 -0.023 0.000 2.686 312 V HA 0.339 4.459 4.120 0.000 0.000 0.295 312 V C 0.347 176.273 176.094 -0.279 0.000 1.057 312 V CA -0.068 62.151 62.300 -0.134 0.000 1.012 312 V CB 0.558 32.293 31.823 -0.147 0.000 1.006 312 V HN 0.501 nan 8.190 nan 0.000 0.477 313 I N 1.284 121.650 120.570 -0.339 0.000 3.095 313 I HA 0.681 4.851 4.170 0.000 0.000 0.310 313 I C -0.519 175.385 176.117 -0.355 0.000 1.196 313 I CA -1.175 59.859 61.300 -0.443 0.000 0.985 313 I CB 2.082 39.710 38.000 -0.620 0.000 1.250 313 I HN 0.517 nan 8.210 nan 0.000 0.446 314 R N 2.736 123.049 120.500 -0.311 0.000 2.428 314 R HA 0.712 5.052 4.340 0.000 0.000 0.294 314 R C -1.537 174.730 176.300 -0.056 0.000 1.000 314 R CA -0.565 55.441 56.100 -0.156 0.000 0.960 314 R CB 1.168 31.396 30.300 -0.121 0.000 1.076 314 R HN 0.755 nan 8.270 nan 0.000 0.475 315 I N 4.348 124.929 120.570 0.019 0.000 2.355 315 I HA 0.268 4.438 4.170 0.000 0.000 0.288 315 I C -0.442 175.690 176.117 0.026 0.000 0.999 315 I CA -0.633 60.675 61.300 0.013 0.000 1.163 315 I CB 1.577 39.582 38.000 0.008 0.000 1.316 315 I HN 0.567 nan 8.210 nan 0.000 0.454 316 C N 4.982 124.294 119.300 0.019 0.000 2.364 316 C HA 0.460 4.921 4.460 0.000 0.000 0.356 316 C C 0.617 175.615 174.990 0.013 0.000 1.201 316 C CA -0.681 58.348 59.018 0.019 0.000 2.227 316 C CB 0.635 28.387 27.740 0.019 0.000 2.387 316 C HN 0.840 nan 8.230 nan 0.000 0.546 317 N N 1.065 119.771 118.700 0.010 0.000 2.418 317 N HA 0.244 4.984 4.740 0.000 0.000 0.283 317 N C 0.413 175.927 175.510 0.007 0.000 1.267 317 N CA -0.635 52.419 53.050 0.006 0.000 0.975 317 N CB 0.133 38.622 38.487 0.004 0.000 1.167 317 N HN 0.608 nan 8.380 nan 0.000 0.581 318 L N -1.036 120.189 121.223 0.004 0.000 2.275 318 L HA -0.030 4.310 4.340 0.000 0.000 0.215 318 L C 1.548 178.421 176.870 0.005 0.000 1.119 318 L CA 1.191 56.034 54.840 0.004 0.000 0.790 318 L CB -0.421 41.639 42.059 0.002 0.000 0.919 318 L HN 0.568 nan 8.230 nan 0.000 0.443 319 E N 0.162 120.365 120.200 0.005 0.000 2.347 319 E HA -0.011 4.339 4.350 0.000 0.000 0.196 319 E C 1.419 178.024 176.600 0.008 0.000 1.008 319 E CA 0.782 57.185 56.400 0.006 0.000 0.852 319 E CB 0.014 29.717 29.700 0.005 0.000 0.783 319 E HN 0.429 nan 8.360 nan 0.000 0.505 320 G N 1.166 109.972 108.800 0.010 0.000 2.130 320 G HA2 -0.330 3.630 3.960 0.000 0.000 0.216 320 G HA3 -0.330 3.630 3.960 0.000 0.000 0.216 320 G C 0.034 174.942 174.900 0.014 0.000 0.999 320 G CA 0.003 45.110 45.100 0.013 0.000 0.686 320 G HN 0.212 nan 8.290 nan 0.000 0.515 321 R N 0.996 121.502 120.500 0.011 0.000 2.216 321 R HA 0.313 4.653 4.340 0.000 0.000 0.332 321 R C -0.167 176.141 176.300 0.014 0.000 1.056 321 R CA -0.560 55.547 56.100 0.011 0.000 0.901 321 R CB 0.344 30.648 30.300 0.005 0.000 1.039 321 R HN 0.131 nan 8.270 nan 0.000 0.456 322 D N 6.115 126.528 120.400 0.022 0.000 2.518 322 D HA -0.106 4.534 4.640 0.000 0.000 0.270 322 D C 1.089 177.392 176.300 0.005 0.000 1.338 322 D CA 0.310 54.331 54.000 0.035 0.000 0.983 322 D CB 0.321 41.155 40.800 0.057 0.000 1.126 322 D HN 0.684 nan 8.370 nan 0.000 0.543 323 I N 1.115 121.688 120.570 0.006 0.000 3.645 323 I HA 0.429 4.599 4.170 0.000 0.000 0.300 323 I C 0.539 176.639 176.117 -0.027 0.000 1.260 323 I CA -0.306 60.986 61.300 -0.013 0.000 1.365 323 I CB 0.349 38.345 38.000 -0.007 0.000 1.077 323 I HN 0.278 nan 8.210 nan 0.000 0.439 324 A N -0.043 122.774 122.820 -0.005 0.000 2.599 324 A HA 0.629 4.949 4.320 0.000 0.000 0.294 324 A C -1.538 176.116 177.584 0.117 0.000 1.055 324 A CA -0.462 51.566 52.037 -0.016 0.000 0.683 324 A CB 0.698 19.684 19.000 -0.024 0.000 1.278 324 A HN 0.373 nan 8.150 nan 0.000 0.412 325 H N -0.573 118.418 119.070 -0.132 0.000 2.572 325 H HA 0.700 5.256 4.556 0.000 0.000 0.359 325 H C 0.254 175.456 175.328 -0.211 0.000 1.134 325 H CA -0.320 55.627 56.048 -0.169 0.000 1.187 325 H CB 2.314 31.962 29.762 -0.190 0.000 1.597 325 H HN 1.203 nan 8.280 nan 0.000 0.524 326 G N 0.748 109.484 108.800 -0.107 0.000 2.523 326 G HA2 0.307 4.267 3.960 0.000 0.000 0.291 326 G HA3 0.307 4.267 3.960 0.000 0.000 0.291 326 G C -1.550 173.276 174.900 -0.123 0.000 1.450 326 G CA -0.671 44.347 45.100 -0.137 0.000 0.790 326 G HN 0.459 nan 8.290 nan 0.000 0.496 327 V N 0.960 120.830 119.914 -0.073 0.000 2.488 327 V HA 0.490 4.610 4.120 0.000 0.000 0.277 327 V C 1.011 177.118 176.094 0.022 0.000 1.046 327 V CA -0.226 62.071 62.300 -0.006 0.000 0.986 327 V CB 1.325 33.187 31.823 0.065 0.000 0.989 327 V HN 0.803 nan 8.190 nan 0.000 0.475 328 S N 5.107 120.828 115.700 0.035 0.000 2.523 328 S HA 0.242 4.712 4.470 0.000 0.000 0.275 328 S C 1.193 175.853 174.600 0.099 0.000 1.281 328 S CA -0.655 57.617 58.200 0.119 0.000 1.050 328 S CB 0.412 63.754 63.200 0.236 0.000 0.937 328 S HN 0.658 nan 8.310 nan 0.000 0.492 329 R N 2.915 123.486 120.500 0.119 0.000 2.236 329 R HA 0.113 4.453 4.340 0.000 0.000 0.208 329 R C -0.527 175.607 176.300 -0.276 0.000 1.036 329 R CA 0.770 56.833 56.100 -0.063 0.000 1.001 329 R CB -0.231 30.079 30.300 0.017 0.000 0.896 329 R HN 0.668 nan 8.270 nan 0.000 0.464 330 Y N 0.056 120.440 120.300 0.140 0.000 2.545 330 Y HA 0.151 4.701 4.550 0.000 0.000 0.348 330 Y C 0.395 176.390 175.900 0.159 0.000 1.002 330 Y CA -1.777 56.442 58.100 0.198 0.000 1.039 330 Y CB 1.027 39.628 38.460 0.233 0.000 1.271 330 Y HN 0.026 nan 8.280 nan 0.000 0.467 331 N N -1.035 117.827 118.700 0.270 0.000 2.288 331 N HA 0.080 4.820 4.740 0.000 0.000 0.237 331 N C 0.767 176.192 175.510 -0.142 0.000 1.311 331 N CA 0.320 53.402 53.050 0.052 0.000 0.909 331 N CB 0.581 39.095 38.487 0.044 0.000 1.167 331 N HN 0.592 nan 8.380 nan 0.000 0.476 332 S N -1.274 114.084 115.700 -0.569 0.000 2.395 332 S HA -0.122 4.348 4.470 0.000 0.000 0.225 332 S C 0.956 175.384 174.600 -0.287 0.000 1.027 332 S CA 0.740 58.465 58.200 -0.792 0.000 0.965 332 S CB -0.426 62.028 63.200 -1.243 0.000 0.812 332 S HN 0.591 nan 8.310 nan 0.000 0.482 333 D N 2.770 123.069 120.400 -0.170 0.000 2.117 333 D HA 0.003 4.643 4.640 0.000 0.000 0.197 333 D C 2.268 178.554 176.300 -0.024 0.000 0.987 333 D CA 1.509 55.470 54.000 -0.066 0.000 0.829 333 D CB -0.691 40.095 40.800 -0.023 0.000 0.961 333 D HN 0.551 nan 8.370 nan 0.000 0.460 334 A N 0.831 123.667 122.820 0.027 0.000 1.902 334 A HA -0.109 4.211 4.320 0.000 0.000 0.217 334 A C 2.414 179.980 177.584 -0.031 0.000 1.181 334 A CA 0.843 52.909 52.037 0.049 0.000 0.623 334 A CB -0.825 18.321 19.000 0.242 0.000 0.818 334 A HN 0.190 nan 8.150 nan 0.000 0.443 335 L N -1.020 120.200 121.223 -0.005 0.000 2.131 335 L HA -0.184 4.156 4.340 0.000 0.000 0.210 335 L C 2.834 179.697 176.870 -0.013 0.000 1.092 335 L CA 1.220 56.054 54.840 -0.009 0.000 0.759 335 L CB -0.376 41.733 42.059 0.083 0.000 0.903 335 L HN 0.371 nan 8.230 nan 0.000 0.435 336 R N -0.491 119.999 120.500 -0.017 0.000 2.115 336 R HA -0.106 4.234 4.340 0.000 0.000 0.230 336 R C 2.335 178.633 176.300 -0.002 0.000 1.111 336 R CA 1.019 57.115 56.100 -0.007 0.000 0.976 336 R CB -0.139 30.153 30.300 -0.014 0.000 0.870 336 R HN 0.375 nan 8.270 nan 0.000 0.445 337 R N 0.505 120.991 120.500 -0.023 0.000 2.127 337 R HA 0.037 4.377 4.340 0.000 0.000 0.217 337 R C 2.206 178.489 176.300 -0.028 0.000 1.074 337 R CA 0.981 57.062 56.100 -0.033 0.000 0.991 337 R CB -0.006 30.251 30.300 -0.072 0.000 0.895 337 R HN 0.317 nan 8.270 nan 0.000 0.450 338 I N -2.356 118.178 120.570 -0.059 0.000 3.860 338 I HA 0.304 4.474 4.170 0.000 0.000 0.319 338 I C 0.562 176.726 176.117 0.077 0.000 1.279 338 I CA -0.393 60.882 61.300 -0.041 0.000 1.220 338 I CB 0.152 38.019 38.000 -0.222 0.000 1.027 338 I HN -0.204 nan 8.210 nan 0.000 0.428 339 A N 1.901 124.747 122.820 0.044 0.000 2.520 339 A HA 0.430 4.750 4.320 0.000 0.000 0.245 339 A C 1.509 179.064 177.584 -0.048 0.000 1.072 339 A CA 0.674 52.713 52.037 0.003 0.000 0.761 339 A CB -0.601 18.398 19.000 -0.002 0.000 1.004 339 A HN 1.075 nan 8.150 nan 0.000 0.499 340 G N 1.590 110.318 108.800 -0.121 0.000 2.176 340 G HA2 -0.185 3.775 3.960 0.000 0.000 0.253 340 G HA3 -0.185 3.775 3.960 0.000 0.000 0.253 340 G C 0.213 174.843 174.900 -0.450 0.000 0.979 340 G CA 0.523 45.463 45.100 -0.267 0.000 0.641 340 G HN 1.049 nan 8.290 nan 0.000 0.530 341 H N -0.305 118.656 119.070 -0.181 0.000 2.595 341 H HA 0.502 5.058 4.556 0.000 0.000 0.346 341 H C 0.204 175.400 175.328 -0.220 0.000 1.181 341 H CA -0.661 55.247 56.048 -0.233 0.000 1.242 341 H CB 1.072 30.749 29.762 -0.143 0.000 1.652 341 H HN 0.273 nan 8.280 nan 0.000 0.548 342 H N -0.200 118.932 119.070 0.102 0.000 2.544 342 H HA 0.075 4.631 4.556 0.000 0.000 0.365 342 H C 0.899 176.246 175.328 0.031 0.000 1.268 342 H CA -0.213 55.862 56.048 0.044 0.000 1.400 342 H CB 1.083 30.864 29.762 0.032 0.000 1.538 342 H HN 0.534 nan 8.280 nan 0.000 0.597 343 S N 0.405 116.205 115.700 0.165 0.000 2.453 343 S HA -0.113 4.357 4.470 0.000 0.000 0.231 343 S C 1.711 176.350 174.600 0.066 0.000 1.005 343 S CA 0.870 59.124 58.200 0.091 0.000 0.949 343 S CB 0.048 63.299 63.200 0.085 0.000 0.774 343 S HN 0.510 nan 8.310 nan 0.000 0.510 344 Q N 0.998 120.839 119.800 0.069 0.000 2.437 344 Q HA 0.002 4.342 4.340 0.000 0.000 0.210 344 Q C 1.312 177.323 176.000 0.020 0.000 0.972 344 Q CA 0.796 56.622 55.803 0.039 0.000 0.903 344 Q CB -0.157 28.599 28.738 0.031 0.000 0.967 344 Q HN 0.566 nan 8.270 nan 0.000 0.486 345 E N -0.026 120.187 120.200 0.023 0.000 2.479 345 E HA 0.065 4.415 4.350 0.000 0.000 0.193 345 E C 1.278 177.815 176.600 -0.106 0.000 1.049 345 E CA -0.017 56.361 56.400 -0.036 0.000 0.870 345 E CB 0.182 29.868 29.700 -0.024 0.000 0.944 345 E HN 0.401 nan 8.360 nan 0.000 0.492 346 I N 1.346 121.866 120.570 -0.083 0.000 2.133 346 I HA -0.237 3.933 4.170 0.000 0.000 0.238 346 I C 2.231 178.252 176.117 -0.160 0.000 1.074 346 I CA 1.317 62.533 61.300 -0.139 0.000 1.342 346 I CB -0.079 37.868 38.000 -0.088 0.000 1.053 346 I HN 0.013 nan 8.210 nan 0.000 0.404 347 D N 0.800 121.140 120.400 -0.099 0.000 2.149 347 D HA -0.176 4.464 4.640 0.000 0.000 0.198 347 D C 2.115 178.345 176.300 -0.117 0.000 0.990 347 D CA 1.440 55.377 54.000 -0.105 0.000 0.839 347 D CB 0.083 40.854 40.800 -0.049 0.000 0.948 347 D HN 0.327 nan 8.370 nan 0.000 0.460 348 A N 0.139 122.897 122.820 -0.104 0.000 1.851 348 A HA -0.149 4.171 4.320 0.000 0.000 0.216 348 A C 2.402 179.901 177.584 -0.141 0.000 1.195 348 A CA 1.442 53.417 52.037 -0.103 0.000 0.622 348 A CB -0.885 18.062 19.000 -0.088 0.000 0.831 348 A HN 0.344 nan 8.150 nan 0.000 0.444 349 I N -0.710 119.744 120.570 -0.194 0.000 2.315 349 I HA -0.207 3.963 4.170 0.000 0.000 0.248 349 I C 2.108 178.092 176.117 -0.221 0.000 1.117 349 I CA 1.078 62.241 61.300 -0.228 0.000 1.404 349 I CB -0.119 37.688 38.000 -0.321 0.000 1.071 349 I HN 0.279 nan 8.210 nan 0.000 0.419 350 L N -1.073 119.977 121.223 -0.288 0.000 2.500 350 L HA 0.324 4.664 4.340 0.000 0.000 0.219 350 L C 1.801 178.482 176.870 -0.315 0.000 1.057 350 L CA 0.758 55.355 54.840 -0.406 0.000 0.854 350 L CB -0.117 41.449 42.059 -0.822 0.000 1.078 350 L HN 0.393 nan 8.230 nan 0.000 0.480 351 G N -0.049 108.613 108.800 -0.230 0.000 2.213 351 G HA2 -0.301 3.659 3.960 0.000 0.000 0.236 351 G HA3 -0.301 3.659 3.960 0.000 0.000 0.236 351 G C 0.081 174.983 174.900 0.004 0.000 0.991 351 G CA 0.302 45.359 45.100 -0.071 0.000 0.629 351 G HN 0.417 nan 8.290 nan 0.000 0.517 352 Y N -1.705 118.555 120.300 -0.066 0.000 2.677 352 Y HA 0.887 5.438 4.550 0.000 0.000 0.334 352 Y C -0.519 175.311 175.900 -0.118 0.000 1.154 352 Y CA -1.484 56.537 58.100 -0.133 0.000 1.070 352 Y CB 1.315 39.644 38.460 -0.218 0.000 1.294 352 Y HN 0.102 nan 8.280 nan 0.000 0.475 353 E N 0.881 121.077 120.200 -0.007 0.000 2.349 353 E HA 0.215 4.565 4.350 0.000 0.000 0.290 353 E C -2.293 174.266 176.600 -0.069 0.000 0.901 353 E CA -0.484 55.932 56.400 0.026 0.000 0.800 353 E CB 1.229 30.947 29.700 0.030 0.000 1.303 353 E HN 0.898 nan 8.360 nan 0.000 0.397 354 Y N 2.511 122.899 120.300 0.146 0.000 2.813 354 Y HA 0.398 4.948 4.550 0.000 0.000 0.378 354 Y C 0.954 176.851 175.900 -0.005 0.000 1.023 354 Y CA 0.267 58.313 58.100 -0.090 0.000 1.567 354 Y CB 1.044 39.231 38.460 -0.455 0.000 1.492 354 Y HN 0.804 nan 8.280 nan 0.000 0.533 355 G N 1.779 110.714 108.800 0.224 0.000 2.795 355 G HA2 -0.217 3.743 3.960 0.000 0.000 0.664 355 G HA3 -0.217 3.743 3.960 0.000 0.000 0.664 355 G C -2.069 172.996 174.900 0.276 0.000 1.381 355 G CA -0.667 44.558 45.100 0.208 0.000 0.853 355 G HN 0.234 nan 8.290 nan 0.000 0.545 356 P HA 0.216 nan 4.420 nan 0.000 0.245 356 P C 0.473 177.887 177.300 0.191 0.000 1.206 356 P CA 0.584 63.789 63.100 0.175 0.000 0.781 356 P CB 0.417 32.188 31.700 0.118 0.000 0.994 357 V N 0.487 120.547 119.914 0.244 0.000 2.459 357 V HA 0.460 4.580 4.120 0.000 0.000 0.295 357 V C 1.451 177.726 176.094 0.300 0.000 1.029 357 V CA -0.150 62.274 62.300 0.206 0.000 0.874 357 V CB 1.410 33.328 31.823 0.157 0.000 0.985 357 V HN -0.048 nan 8.190 nan 0.000 0.438 358 A N 4.803 127.762 122.820 0.232 0.000 1.874 358 A HA 0.210 4.530 4.320 0.000 0.000 0.214 358 A C 0.680 178.399 177.584 0.225 0.000 1.189 358 A CA 0.972 53.176 52.037 0.278 0.000 0.615 358 A CB 0.159 19.256 19.000 0.161 0.000 0.830 358 A HN 0.638 nan 8.150 nan 0.000 0.443 359 V N 0.631 120.629 119.914 0.140 0.000 2.569 359 V HA 0.268 4.389 4.120 0.000 0.000 0.301 359 V C -0.809 175.336 176.094 0.084 0.000 1.044 359 V CA -0.797 61.565 62.300 0.103 0.000 0.874 359 V CB 1.452 33.306 31.823 0.053 0.000 1.002 359 V HN 0.545 nan 8.190 nan 0.000 0.424 360 H N 4.939 124.027 119.070 0.031 0.000 2.610 360 H HA 0.238 4.794 4.556 0.000 0.000 0.336 360 H C 1.380 176.705 175.328 -0.004 0.000 1.087 360 H CA -0.080 55.980 56.048 0.021 0.000 1.405 360 H CB 1.453 31.229 29.762 0.023 0.000 1.460 360 H HN 0.792 nan 8.280 nan 0.000 0.538 361 R N 2.776 123.191 120.500 -0.143 0.000 2.127 361 R HA -0.137 4.203 4.340 0.000 0.000 0.238 361 R C 0.486 176.844 176.300 0.097 0.000 1.134 361 R CA 1.830 57.911 56.100 -0.032 0.000 0.975 361 R CB -0.014 30.227 30.300 -0.098 0.000 0.865 361 R HN 0.446 nan 8.270 nan 0.000 0.447 362 D N 1.101 121.707 120.400 0.343 0.000 2.219 362 D HA -0.093 4.547 4.640 0.000 0.000 0.205 362 D C 0.348 176.691 176.300 0.072 0.000 0.970 362 D CA 1.091 55.203 54.000 0.187 0.000 0.851 362 D CB -0.118 40.766 40.800 0.141 0.000 0.943 362 D HN 0.393 nan 8.370 nan 0.000 0.488 363 D N -0.048 120.404 120.400 0.086 0.000 2.615 363 D HA 0.126 4.766 4.640 0.000 0.000 0.236 363 D C 0.153 176.406 176.300 -0.079 0.000 1.233 363 D CA -0.033 53.968 54.000 0.001 0.000 0.829 363 D CB 0.736 41.562 40.800 0.043 0.000 1.024 363 D HN 0.187 nan 8.370 nan 0.000 0.490 364 M N 0.962 120.504 119.600 -0.097 0.000 2.518 364 M HA 0.447 4.927 4.480 0.000 0.000 0.300 364 M C -1.747 174.433 176.300 -0.200 0.000 1.175 364 M CA -0.639 54.582 55.300 -0.132 0.000 0.890 364 M CB 2.862 35.420 32.600 -0.070 0.000 1.710 364 M HN -0.225 nan 8.290 nan 0.000 0.453 365 I N 1.908 122.335 120.570 -0.238 0.000 2.466 365 I HA 0.291 4.461 4.170 0.000 0.000 0.289 365 I C -0.034 175.973 176.117 -0.183 0.000 1.026 365 I CA -0.533 60.594 61.300 -0.287 0.000 1.078 365 I CB 2.343 40.018 38.000 -0.543 0.000 1.249 365 I HN 0.612 nan 8.210 nan 0.000 0.429 366 T N 5.391 119.869 114.554 -0.127 0.000 2.788 366 T HA 0.549 4.899 4.350 0.000 0.000 0.287 366 T C 0.122 174.782 174.700 -0.067 0.000 1.007 366 T CA 0.111 62.164 62.100 -0.078 0.000 1.005 366 T CB 0.598 69.437 68.868 -0.048 0.000 1.012 366 T HN 0.628 nan 8.240 nan 0.000 0.530 367 R N 0.000 120.469 120.500 -0.052 0.000 2.786 367 R HA 0.000 4.340 4.340 0.000 0.000 0.208 367 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 367 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 367 R HN 0.000 nan 8.270 nan 0.000 0.535