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 1udq_1_A DATA FIRST_RESID 2 DATA SEQUENCE RSDGRKEDQL RPVSIQRDFL EYPEGSCLIS FGKTKVICTA SVIENVPNWL DATA SEQUENCE KGKGQGWITA EYSMLPRATQ QRTIRESVQG RIGGRTHEIQ RMIGRAMRTA DATA SEQUENCE VELTKIGERT IWVDCDVIQA DGGARTAAIT GAFVAVADAI IKLHKEGIIE DATA SEQUENCE ETPIKDFVAA VSVGIVNDRI LLDLNFEEDS AAQVDMNVVG TGSGRLSEVH DATA SEQUENCE TMGEEYSFTK DELIKMLDLA QKGINELIEL QKKLYVIQDG KWERSELKEV DATA SEQUENCE SSTT 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.294 176.300 -0.010 0.000 0.893 2 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 2 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 3 S N 0.315 116.010 115.700 -0.008 0.000 2.399 3 S HA -0.277 4.193 4.470 -0.000 0.000 0.235 3 S C 1.053 175.654 174.600 0.002 0.000 1.063 3 S CA 2.206 60.406 58.200 -0.001 0.000 1.070 3 S CB -0.420 62.782 63.200 0.004 0.000 0.904 3 S HN 0.821 nan 8.310 nan 0.000 0.456 4 D N 0.224 120.625 120.400 0.002 0.000 2.358 4 D HA 0.356 4.995 4.640 -0.000 0.000 0.224 4 D C 1.247 177.546 176.300 -0.001 0.000 1.123 4 D CA 0.310 54.312 54.000 0.004 0.000 0.833 4 D CB -0.615 40.190 40.800 0.008 0.000 0.946 4 D HN 0.635 nan 8.370 nan 0.000 0.505 5 G N 0.755 109.552 108.800 -0.004 0.000 2.168 5 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.263 5 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.263 5 G C 0.339 175.232 174.900 -0.010 0.000 0.977 5 G CA 0.204 45.300 45.100 -0.007 0.000 0.659 5 G HN 0.650 nan 8.290 nan 0.000 0.533 6 R N 0.717 121.210 120.500 -0.012 0.000 2.490 6 R HA 0.523 4.863 4.340 -0.000 0.000 0.280 6 R C 1.024 177.311 176.300 -0.021 0.000 1.077 6 R CA -0.436 55.654 56.100 -0.018 0.000 1.065 6 R CB 0.421 30.710 30.300 -0.019 0.000 1.003 6 R HN 0.298 nan 8.270 nan 0.000 0.470 7 K N 1.781 122.166 120.400 -0.024 0.000 2.143 7 K HA -0.041 4.278 4.320 -0.000 0.000 0.239 7 K C 0.766 177.348 176.600 -0.030 0.000 1.048 7 K CA 0.067 56.338 56.287 -0.026 0.000 0.867 7 K CB 0.432 32.916 32.500 -0.027 0.000 1.088 7 K HN 0.645 nan 8.250 nan 0.000 0.510 8 E N 0.765 120.947 120.200 -0.031 0.000 2.230 8 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 8 E C 0.162 176.739 176.600 -0.039 0.000 0.987 8 E CA 0.809 57.188 56.400 -0.035 0.000 0.841 8 E CB 0.164 29.844 29.700 -0.033 0.000 0.783 8 E HN 0.503 nan 8.360 nan 0.000 0.481 9 D N 0.374 120.751 120.400 -0.039 0.000 2.643 9 D HA 0.006 4.646 4.640 -0.000 0.000 0.244 9 D C -0.144 176.126 176.300 -0.049 0.000 1.257 9 D CA -0.125 53.849 54.000 -0.043 0.000 0.831 9 D CB -0.090 40.688 40.800 -0.038 0.000 1.043 9 D HN -0.045 nan 8.370 nan 0.000 0.488 10 Q N 0.756 120.526 119.800 -0.051 0.000 2.331 10 Q HA 0.403 4.743 4.340 -0.000 0.000 0.267 10 Q C -0.491 175.464 176.000 -0.074 0.000 1.006 10 Q CA -0.739 55.029 55.803 -0.057 0.000 0.818 10 Q CB 1.917 30.629 28.738 -0.045 0.000 1.276 10 Q HN 0.224 nan 8.270 nan 0.000 0.450 11 L N 2.837 123.999 121.223 -0.100 0.000 2.452 11 L HA 0.308 4.648 4.340 -0.000 0.000 0.267 11 L C 0.584 177.385 176.870 -0.116 0.000 1.188 11 L CA -0.226 54.525 54.840 -0.148 0.000 0.821 11 L CB 0.431 42.363 42.059 -0.213 0.000 1.102 11 L HN 0.580 nan 8.230 nan 0.000 0.470 12 R N 1.601 122.031 120.500 -0.117 0.000 2.747 12 R HA 0.206 4.545 4.340 -0.000 0.000 0.278 12 R C -2.274 173.992 176.300 -0.058 0.000 1.153 12 R CA -1.133 54.934 56.100 -0.055 0.000 1.206 12 R CB -0.341 29.957 30.300 -0.003 0.000 1.161 12 R HN 0.349 nan 8.270 nan 0.000 0.589 13 P HA -0.005 nan 4.420 nan 0.000 0.262 13 P C -1.089 176.224 177.300 0.022 0.000 1.199 13 P CA 0.281 63.380 63.100 -0.002 0.000 0.763 13 P CB 0.555 32.264 31.700 0.015 0.000 0.790 14 V N 3.375 123.295 119.914 0.011 0.000 2.483 14 V HA 0.549 4.668 4.120 -0.000 0.000 0.295 14 V C 0.243 176.389 176.094 0.087 0.000 1.035 14 V CA -0.215 62.128 62.300 0.072 0.000 0.896 14 V CB 1.765 33.595 31.823 0.012 0.000 0.986 14 V HN 0.497 nan 8.190 nan 0.000 0.447 15 S N 5.181 120.954 115.700 0.122 0.000 2.614 15 S HA 0.751 5.221 4.470 -0.000 0.000 0.288 15 S C -1.115 173.536 174.600 0.085 0.000 1.137 15 S CA -0.524 57.725 58.200 0.082 0.000 0.992 15 S CB 0.808 64.040 63.200 0.054 0.000 1.026 15 S HN 0.547 nan 8.310 nan 0.000 0.486 16 I N 4.176 124.793 120.570 0.079 0.000 2.439 16 I HA 0.422 4.592 4.170 -0.000 0.000 0.285 16 I C -0.341 175.810 176.117 0.057 0.000 1.021 16 I CA -0.489 60.856 61.300 0.075 0.000 1.091 16 I CB 1.971 40.044 38.000 0.122 0.000 1.242 16 I HN 0.553 nan 8.210 nan 0.000 0.439 17 Q N 7.094 126.916 119.800 0.036 0.000 2.357 17 Q HA 0.434 4.773 4.340 -0.000 0.000 0.266 17 Q C -0.597 175.458 176.000 0.091 0.000 1.021 17 Q CA -0.881 54.960 55.803 0.063 0.000 0.784 17 Q CB 1.535 30.319 28.738 0.078 0.000 1.243 17 Q HN 0.709 nan 8.270 nan 0.000 0.465 18 R N 2.032 122.583 120.500 0.086 0.000 2.546 18 R HA 0.354 4.693 4.340 -0.000 0.000 0.266 18 R C -0.529 175.839 176.300 0.113 0.000 1.086 18 R CA -0.328 55.827 56.100 0.092 0.000 1.160 18 R CB 0.493 30.822 30.300 0.049 0.000 1.138 18 R HN 0.495 nan 8.270 nan 0.000 0.567 19 D N -0.531 119.935 120.400 0.109 0.000 2.772 19 D HA -0.206 4.434 4.640 -0.000 0.000 0.233 19 D C -0.166 176.201 176.300 0.112 0.000 1.143 19 D CA 0.804 54.858 54.000 0.090 0.000 0.700 19 D CB -1.123 39.707 40.800 0.051 0.000 1.076 19 D HN 0.590 nan 8.370 nan 0.000 0.430 20 F N 0.213 120.167 119.950 0.007 0.000 2.186 20 F HA 0.078 4.604 4.527 -0.000 0.000 0.299 20 F C 0.934 176.726 175.800 -0.013 0.000 1.090 20 F CA 1.178 59.177 58.000 -0.001 0.000 1.307 20 F CB 0.261 39.263 39.000 0.003 0.000 1.019 20 F HN 0.075 nan 8.300 nan 0.000 0.489 21 L N -0.542 120.646 121.223 -0.059 0.000 2.333 21 L HA 0.297 4.637 4.340 -0.000 0.000 0.263 21 L C 0.880 177.709 176.870 -0.068 0.000 1.014 21 L CA -0.788 53.960 54.840 -0.154 0.000 0.820 21 L CB 1.990 44.014 42.059 -0.059 0.000 1.352 21 L HN -0.265 nan 8.230 nan 0.000 0.421 22 E N -0.002 120.128 120.200 -0.117 0.000 2.122 22 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 22 E C 1.479 178.163 176.600 0.140 0.000 0.977 22 E CA 1.202 57.585 56.400 -0.028 0.000 0.820 22 E CB 0.060 29.709 29.700 -0.084 0.000 0.770 22 E HN 0.496 nan 8.360 nan 0.000 0.462 23 Y N 0.614 120.908 120.300 -0.010 0.000 2.184 23 Y HA 0.001 4.551 4.550 -0.001 0.000 0.290 23 Y C -0.843 175.064 175.900 0.012 0.000 1.129 23 Y CA -0.512 57.587 58.100 -0.001 0.000 1.144 23 Y CB -1.173 37.285 38.460 -0.003 0.000 0.995 23 Y HN 0.069 nan 8.280 nan 0.000 0.513 24 P HA -0.008 nan 4.420 nan 0.000 0.269 24 P C -0.009 177.348 177.300 0.094 0.000 1.209 24 P CA 0.355 63.531 63.100 0.127 0.000 0.776 24 P CB 0.751 32.523 31.700 0.121 0.000 0.876 25 E N 0.297 120.538 120.200 0.069 0.000 2.204 25 E HA 0.038 4.388 4.350 -0.000 0.000 0.195 25 E C 0.969 177.598 176.600 0.048 0.000 0.990 25 E CA 1.218 57.648 56.400 0.050 0.000 0.821 25 E CB -0.261 29.458 29.700 0.033 0.000 0.750 25 E HN 0.623 nan 8.360 nan 0.000 0.477 26 G N -0.792 108.039 108.800 0.052 0.000 2.753 26 G HA2 0.533 4.493 3.960 -0.000 0.000 0.297 26 G HA3 0.533 4.493 3.960 -0.000 0.000 0.297 26 G C -1.231 173.710 174.900 0.067 0.000 1.430 26 G CA -0.253 44.876 45.100 0.049 0.000 1.040 26 G HN 0.094 nan 8.290 nan 0.000 0.530 27 S N -1.149 114.602 115.700 0.085 0.000 2.543 27 S HA 0.782 5.252 4.470 -0.000 0.000 0.274 27 S C -0.428 174.254 174.600 0.136 0.000 1.149 27 S CA -0.363 57.906 58.200 0.115 0.000 0.866 27 S CB 1.144 64.434 63.200 0.150 0.000 1.111 27 S HN 2.303 nan 8.310 nan 0.000 0.457 28 C N 1.421 120.787 119.300 0.111 0.000 3.288 28 C HA 0.893 5.352 4.460 -0.000 0.000 0.318 28 C C -1.629 173.287 174.990 -0.123 0.000 1.356 28 C CA -0.850 58.206 59.018 0.063 0.000 1.359 28 C CB 0.408 28.181 27.740 0.055 0.000 1.688 28 C HN 1.313 nan 8.230 nan 0.000 0.467 29 L N 2.705 123.759 121.223 -0.281 0.000 2.342 29 L HA 0.792 5.132 4.340 -0.000 0.000 0.276 29 L C -0.697 176.034 176.870 -0.232 0.000 0.997 29 L CA -0.485 54.050 54.840 -0.510 0.000 0.838 29 L CB 0.892 42.308 42.059 -1.072 0.000 1.224 29 L HN 0.920 nan 8.230 nan 0.000 0.416 30 I N 4.206 124.673 120.570 -0.171 0.000 2.562 30 I HA 0.778 4.948 4.170 -0.000 0.000 0.301 30 I C -0.706 175.351 176.117 -0.100 0.000 1.003 30 I CA -0.073 61.176 61.300 -0.086 0.000 1.127 30 I CB 1.851 39.808 38.000 -0.072 0.000 1.304 30 I HN 0.833 nan 8.210 nan 0.000 0.446 31 S N 5.952 121.656 115.700 0.007 0.000 2.575 31 S HA 0.560 5.029 4.470 -0.000 0.000 0.278 31 S C -1.258 173.513 174.600 0.284 0.000 1.139 31 S CA -0.646 57.581 58.200 0.044 0.000 0.954 31 S CB 1.247 64.462 63.200 0.026 0.000 1.054 31 S HN 0.384 nan 8.310 nan 0.000 0.483 32 F N 2.943 122.895 119.950 0.003 0.000 2.311 32 F HA 0.693 5.220 4.527 -0.000 0.000 0.371 32 F C 1.403 177.209 175.800 0.010 0.000 1.083 32 F CA -0.036 57.970 58.000 0.011 0.000 1.113 32 F CB 0.533 39.544 39.000 0.018 0.000 1.349 32 F HN 1.259 nan 8.300 nan 0.000 0.470 33 G N 4.094 112.996 108.800 0.171 0.000 2.561 33 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.289 33 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.289 33 G C 1.209 176.157 174.900 0.080 0.000 1.169 33 G CA 0.131 45.291 45.100 0.100 0.000 0.980 33 G HN 0.389 nan 8.290 nan 0.000 0.550 34 K N 1.096 121.536 120.400 0.066 0.000 2.459 34 K HA 0.132 4.452 4.320 -0.000 0.000 0.193 34 K C 1.170 177.787 176.600 0.027 0.000 1.030 34 K CA 0.746 57.057 56.287 0.039 0.000 1.026 34 K CB -0.200 32.320 32.500 0.033 0.000 0.809 34 K HN 0.427 nan 8.250 nan 0.000 0.504 35 T N 3.056 117.639 114.554 0.049 0.000 2.779 35 T HA 0.174 4.524 4.350 -0.000 0.000 0.296 35 T C -0.033 174.647 174.700 -0.034 0.000 0.938 35 T CA 0.084 62.191 62.100 0.012 0.000 1.119 35 T CB 0.553 69.443 68.868 0.038 0.000 0.891 35 T HN 0.002 nan 8.240 nan 0.000 0.526 36 K N 2.651 123.010 120.400 -0.068 0.000 2.397 36 K HA 0.673 4.993 4.320 -0.000 0.000 0.253 36 K C -1.331 175.188 176.600 -0.134 0.000 0.932 36 K CA -0.878 55.347 56.287 -0.103 0.000 0.795 36 K CB 2.424 34.871 32.500 -0.087 0.000 1.159 36 K HN 0.269 nan 8.250 nan 0.000 0.424 37 V N 3.904 123.718 119.914 -0.166 0.000 2.638 37 V HA 0.431 4.550 4.120 -0.000 0.000 0.306 37 V C -0.336 175.654 176.094 -0.173 0.000 1.052 37 V CA -0.902 61.302 62.300 -0.160 0.000 0.885 37 V CB 1.892 33.627 31.823 -0.146 0.000 0.999 37 V HN 0.687 nan 8.190 nan 0.000 0.424 38 I N 3.411 123.895 120.570 -0.144 0.000 2.342 38 I HA 0.392 4.562 4.170 -0.000 0.000 0.291 38 I C -0.468 175.620 176.117 -0.049 0.000 1.010 38 I CA -0.018 61.206 61.300 -0.127 0.000 1.308 38 I CB 1.046 39.022 38.000 -0.040 0.000 1.400 38 I HN 0.566 nan 8.210 nan 0.000 0.488 39 C N 4.421 123.705 119.300 -0.027 0.000 2.322 39 C HA 0.603 5.063 4.460 -0.000 0.000 0.324 39 C C 0.480 175.497 174.990 0.045 0.000 1.249 39 C CA -0.586 58.436 59.018 0.007 0.000 1.453 39 C CB 0.732 28.471 27.740 -0.002 0.000 2.145 39 C HN 0.798 nan 8.230 nan 0.000 0.466 40 T N 0.130 114.720 114.554 0.061 0.000 2.887 40 T HA 0.840 5.189 4.350 -0.000 0.000 0.288 40 T C -0.642 174.104 174.700 0.077 0.000 1.021 40 T CA -0.444 61.708 62.100 0.087 0.000 1.000 40 T CB 1.878 70.818 68.868 0.121 0.000 1.034 40 T HN 0.976 nan 8.240 nan 0.000 0.467 41 A N 2.135 124.998 122.820 0.071 0.000 2.332 41 A HA 0.726 5.045 4.320 -0.000 0.000 0.300 41 A C -0.179 177.459 177.584 0.090 0.000 1.153 41 A CA -0.772 51.301 52.037 0.059 0.000 0.764 41 A CB 1.037 20.036 19.000 -0.001 0.000 1.174 41 A HN 0.818 nan 8.150 nan 0.000 0.467 42 S N 0.888 116.674 115.700 0.144 0.000 2.482 42 S HA 0.577 5.047 4.470 -0.000 0.000 0.303 42 S C -0.294 174.382 174.600 0.125 0.000 1.091 42 S CA -0.561 57.716 58.200 0.128 0.000 1.057 42 S CB 1.720 65.004 63.200 0.141 0.000 1.031 42 S HN 0.586 nan 8.310 nan 0.000 0.485 43 V N 4.229 124.185 119.914 0.070 0.000 2.432 43 V HA 0.388 4.508 4.120 -0.000 0.000 0.275 43 V C -0.425 175.693 176.094 0.039 0.000 1.043 43 V CA -0.549 61.785 62.300 0.058 0.000 0.925 43 V CB 0.791 32.632 31.823 0.029 0.000 0.985 43 V HN 0.689 nan 8.190 nan 0.000 0.466 44 I N 4.192 124.795 120.570 0.056 0.000 2.362 44 I HA 0.357 4.526 4.170 -0.000 0.000 0.289 44 I C 0.588 176.717 176.117 0.020 0.000 0.994 44 I CA -0.742 60.571 61.300 0.021 0.000 1.158 44 I CB 1.625 39.641 38.000 0.028 0.000 1.315 44 I HN 0.562 nan 8.210 nan 0.000 0.451 45 E N 4.771 124.969 120.200 -0.003 0.000 2.860 45 E HA 0.104 4.454 4.350 -0.000 0.000 0.318 45 E C -0.342 176.253 176.600 -0.009 0.000 1.481 45 E CA 0.122 56.519 56.400 -0.006 0.000 1.613 45 E CB -0.459 29.231 29.700 -0.015 0.000 1.279 45 E HN 0.542 nan 8.360 nan 0.000 0.489 46 N N -1.203 117.498 118.700 0.001 0.000 3.185 46 N HA 0.287 5.026 4.740 -0.000 0.000 0.238 46 N C -1.917 173.593 175.510 0.000 0.000 1.451 46 N CA -0.564 52.480 53.050 -0.010 0.000 0.888 46 N CB 1.427 39.905 38.487 -0.016 0.000 1.413 46 N HN -0.078 nan 8.380 nan 0.000 0.511 47 V N 1.353 121.242 119.914 -0.042 0.000 3.074 47 V HA 0.703 4.823 4.120 -0.000 0.000 0.314 47 V C -2.169 173.832 176.094 -0.154 0.000 1.117 47 V CA -1.922 60.323 62.300 -0.091 0.000 1.014 47 V CB 2.204 33.932 31.823 -0.159 0.000 1.057 47 V HN 0.687 nan 8.190 nan 0.000 0.438 48 P HA 0.184 nan 4.420 nan 0.000 0.269 48 P C 0.553 177.653 177.300 -0.333 0.000 1.209 48 P CA -0.033 62.898 63.100 -0.283 0.000 0.776 48 P CB 0.402 31.805 31.700 -0.495 0.000 0.876 49 N N 1.811 120.448 118.700 -0.105 0.000 2.184 49 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 49 N C 1.315 176.795 175.510 -0.050 0.000 1.011 49 N CA 1.260 54.279 53.050 -0.053 0.000 0.867 49 N CB -0.222 38.285 38.487 0.033 0.000 0.993 49 N HN 0.683 nan 8.380 nan 0.000 0.433 50 W N 0.033 121.253 121.300 -0.134 0.000 3.180 50 W HA 0.196 4.856 4.660 -0.001 0.000 0.254 50 W C 0.753 177.180 176.519 -0.153 0.000 1.318 50 W CA -0.136 57.128 57.345 -0.135 0.000 1.608 50 W CB -0.801 28.567 29.460 -0.153 0.000 1.124 50 W HN -0.020 nan 8.180 nan 0.000 0.694 51 L N 0.936 121.690 121.223 -0.782 0.000 2.701 51 L HA 0.154 4.494 4.340 -0.000 0.000 0.238 51 L C 1.236 177.891 176.870 -0.359 0.000 1.106 51 L CA -0.066 54.327 54.840 -0.746 0.000 0.898 51 L CB -0.220 41.190 42.059 -1.081 0.000 1.188 51 L HN -0.386 nan 8.230 nan 0.000 0.508 52 K N 0.955 121.202 120.400 -0.255 0.000 2.550 52 K HA 0.004 4.324 4.320 -0.000 0.000 0.280 52 K C 1.219 177.756 176.600 -0.105 0.000 0.987 52 K CA 1.109 57.307 56.287 -0.147 0.000 1.048 52 K CB 0.226 32.667 32.500 -0.098 0.000 0.879 52 K HN 0.302 nan 8.250 nan 0.000 0.491 53 G N 2.986 111.738 108.800 -0.080 0.000 2.328 53 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.256 53 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.256 53 G C 0.632 175.502 174.900 -0.051 0.000 1.014 53 G CA 0.594 45.662 45.100 -0.055 0.000 0.620 53 G HN 0.616 nan 8.290 nan 0.000 0.530 54 K N 1.347 121.705 120.400 -0.071 0.000 2.630 54 K HA 0.355 4.674 4.320 -0.000 0.000 0.204 54 K C 1.542 178.116 176.600 -0.042 0.000 1.024 54 K CA 0.375 56.631 56.287 -0.053 0.000 1.157 54 K CB -0.451 32.010 32.500 -0.065 0.000 0.899 54 K HN 1.287 nan 8.250 nan 0.000 0.501 55 G N 2.525 111.301 108.800 -0.041 0.000 2.393 55 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.299 55 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.299 55 G C -0.337 174.549 174.900 -0.024 0.000 0.990 55 G CA 0.663 45.746 45.100 -0.028 0.000 1.118 55 G HN 0.490 nan 8.290 nan 0.000 0.513 56 Q N -0.882 118.896 119.800 -0.036 0.000 2.472 56 Q HA 0.613 4.952 4.340 -0.000 0.000 0.281 56 Q C 0.391 176.383 176.000 -0.013 0.000 0.997 56 Q CA -0.292 55.501 55.803 -0.017 0.000 0.828 56 Q CB 1.304 30.036 28.738 -0.010 0.000 1.443 56 Q HN 0.691 nan 8.270 nan 0.000 0.390 57 G N 0.931 109.749 108.800 0.030 0.000 2.583 57 G HA2 0.581 4.540 3.960 -0.000 0.000 0.280 57 G HA3 0.581 4.540 3.960 -0.000 0.000 0.280 57 G C -1.669 173.349 174.900 0.197 0.000 1.376 57 G CA -0.449 44.690 45.100 0.065 0.000 1.043 57 G HN 0.568 nan 8.290 nan 0.000 0.538 58 W N -0.934 120.324 121.300 -0.071 0.000 3.137 58 W HA 0.609 5.269 4.660 -0.000 0.000 0.324 58 W C -2.093 174.413 176.519 -0.022 0.000 1.253 58 W CA -0.730 56.583 57.345 -0.054 0.000 1.183 58 W CB 1.517 30.927 29.460 -0.083 0.000 1.424 58 W HN 0.357 nan 8.180 nan 0.000 0.566 59 I N 3.192 123.342 120.570 -0.700 0.000 2.619 59 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 59 I C -0.388 175.287 176.117 -0.738 0.000 1.100 59 I CA -0.536 60.453 61.300 -0.518 0.000 1.043 59 I CB 2.532 40.296 38.000 -0.394 0.000 1.239 59 I HN 0.202 nan 8.210 nan 0.000 0.420 60 T N 3.931 118.232 114.554 -0.421 0.000 2.923 60 T HA 0.820 5.170 4.350 -0.000 0.000 0.311 60 T C -1.498 172.880 174.700 -0.536 0.000 1.183 60 T CA -0.369 61.492 62.100 -0.397 0.000 1.020 60 T CB 1.748 70.526 68.868 -0.150 0.000 1.165 60 T HN 0.728 nan 8.240 nan 0.000 0.482 61 A N 2.646 125.182 122.820 -0.473 0.000 2.356 61 A HA 0.862 5.182 4.320 -0.000 0.000 0.323 61 A C -0.747 176.574 177.584 -0.437 0.000 1.119 61 A CA -0.676 51.083 52.037 -0.463 0.000 0.790 61 A CB 1.566 20.414 19.000 -0.253 0.000 1.273 61 A HN 0.823 nan 8.150 nan 0.000 0.452 62 E N -0.057 119.938 120.200 -0.343 0.000 2.234 62 E HA 0.548 4.897 4.350 -0.000 0.000 0.266 62 E C -2.143 174.482 176.600 0.041 0.000 0.877 62 E CA -0.400 55.923 56.400 -0.128 0.000 0.758 62 E CB 1.529 31.215 29.700 -0.024 0.000 1.170 62 E HN 0.597 nan 8.360 nan 0.000 0.415 63 Y N 2.696 122.961 120.300 -0.059 0.000 2.425 63 Y HA 0.576 5.125 4.550 -0.000 0.000 0.344 63 Y C -1.268 174.636 175.900 0.006 0.000 0.969 63 Y CA -0.455 57.628 58.100 -0.029 0.000 1.052 63 Y CB 1.700 40.142 38.460 -0.030 0.000 1.215 63 Y HN 0.549 nan 8.280 nan 0.000 0.451 64 S N 5.416 120.916 115.700 -0.334 0.000 2.536 64 S HA 0.575 5.044 4.470 -0.000 0.000 0.271 64 S C -1.223 173.150 174.600 -0.378 0.000 1.134 64 S CA -1.002 57.067 58.200 -0.219 0.000 0.897 64 S CB 1.792 64.942 63.200 -0.084 0.000 1.094 64 S HN 0.782 nan 8.310 nan 0.000 0.473 65 M N 3.573 123.042 119.600 -0.219 0.000 2.006 65 M HA 0.455 4.935 4.480 -0.000 0.000 0.314 65 M C -1.161 175.079 176.300 -0.100 0.000 0.926 65 M CA -0.668 54.518 55.300 -0.191 0.000 0.906 65 M CB 0.328 32.858 32.600 -0.118 0.000 1.422 65 M HN 0.782 nan 8.290 nan 0.000 0.397 66 L N 6.125 127.290 121.223 -0.097 0.000 2.581 66 L HA -0.043 4.297 4.340 -0.000 0.000 0.299 66 L C -1.356 175.483 176.870 -0.051 0.000 1.261 66 L CA -0.726 54.079 54.840 -0.059 0.000 0.866 66 L CB 0.123 42.150 42.059 -0.054 0.000 1.113 66 L HN 0.537 nan 8.230 nan 0.000 0.514 67 P HA -0.154 nan 4.420 nan 0.000 0.229 67 P C 0.228 177.503 177.300 -0.042 0.000 1.147 67 P CA 1.035 64.116 63.100 -0.032 0.000 0.766 67 P CB -0.005 31.683 31.700 -0.020 0.000 0.775 68 R N 0.069 120.538 120.500 -0.052 0.000 3.220 68 R HA 0.479 4.819 4.340 -0.000 0.000 0.324 68 R C -0.665 175.584 176.300 -0.085 0.000 1.283 68 R CA -0.731 55.332 56.100 -0.061 0.000 1.387 68 R CB -0.823 29.448 30.300 -0.049 0.000 1.413 68 R HN -0.137 nan 8.270 nan 0.000 0.610 69 A N 0.703 123.462 122.820 -0.102 0.000 2.309 69 A HA 0.404 4.724 4.320 -0.000 0.000 0.290 69 A C 0.711 178.151 177.584 -0.240 0.000 1.206 69 A CA 0.365 52.318 52.037 -0.139 0.000 0.850 69 A CB -0.003 18.931 19.000 -0.110 0.000 1.118 69 A HN 0.943 nan 8.150 nan 0.000 0.523 70 T N 0.163 114.542 114.554 -0.291 0.000 4.210 70 T HA -0.360 3.989 4.350 -0.000 0.000 0.329 70 T C 0.479 174.999 174.700 -0.300 0.000 0.793 70 T CA 2.362 64.185 62.100 -0.462 0.000 1.935 70 T CB -2.799 65.344 68.868 -1.209 0.000 1.918 70 T HN 2.562 nan 8.240 nan 0.000 0.875 71 Q N -2.326 117.370 119.800 -0.173 0.000 2.503 71 Q HA -0.327 4.013 4.340 -0.000 0.000 0.267 71 Q C 0.047 175.990 176.000 -0.095 0.000 1.030 71 Q CA 2.272 58.013 55.803 -0.104 0.000 1.041 71 Q CB -1.775 26.921 28.738 -0.071 0.000 1.406 71 Q HN 0.884 nan 8.270 nan 0.000 0.524 72 Q N 0.682 120.411 119.800 -0.118 0.000 3.081 72 Q HA 0.654 4.994 4.340 -0.000 0.000 0.204 72 Q C -1.015 174.948 176.000 -0.062 0.000 1.168 72 Q CA 0.005 55.757 55.803 -0.084 0.000 0.349 72 Q CB 0.880 29.558 28.738 -0.101 0.000 5.722 72 Q HN 0.361 nan 8.270 nan 0.000 0.302 73 R N -0.857 119.612 120.500 -0.052 0.000 2.533 73 R HA 0.579 4.919 4.340 -0.000 0.000 0.288 73 R C -1.702 174.580 176.300 -0.029 0.000 1.039 73 R CA 0.055 56.134 56.100 -0.034 0.000 0.909 73 R CB 1.785 32.074 30.300 -0.019 0.000 1.195 73 R HN 0.493 nan 8.270 nan 0.000 0.438 74 T N 5.742 120.279 114.554 -0.027 0.000 3.504 74 T HA 0.253 4.603 4.350 -0.000 0.000 0.286 74 T C -0.042 174.654 174.700 -0.008 0.000 1.530 74 T CA -0.411 61.679 62.100 -0.017 0.000 1.652 74 T CB -0.262 68.590 68.868 -0.027 0.000 0.895 74 T HN 0.554 nan 8.240 nan 0.000 0.674 75 I N 3.078 123.648 120.570 -0.001 0.000 2.742 75 I HA 0.086 4.256 4.170 -0.000 0.000 0.287 75 I C 1.252 177.377 176.117 0.013 0.000 1.186 75 I CA -0.141 61.162 61.300 0.004 0.000 1.417 75 I CB 0.394 38.398 38.000 0.007 0.000 1.377 75 I HN 0.426 nan 8.210 nan 0.000 0.556 76 R N 5.758 126.267 120.500 0.015 0.000 2.150 76 R HA -0.049 4.290 4.340 -0.000 0.000 0.086 76 R C 0.664 176.986 176.300 0.037 0.000 0.484 76 R CA 0.476 56.592 56.100 0.027 0.000 1.925 76 R CB -0.019 30.296 30.300 0.025 0.000 0.464 76 R HN 0.653 nan 8.270 nan 0.000 0.707 77 E N -0.350 119.879 120.200 0.047 0.000 2.539 77 E HA 0.054 4.403 4.350 -0.000 0.000 0.215 77 E C 1.313 177.940 176.600 0.045 0.000 0.965 77 E CA 0.072 56.504 56.400 0.053 0.000 1.019 77 E CB 0.904 30.651 29.700 0.079 0.000 1.059 77 E HN 0.316 nan 8.360 nan 0.000 0.496 78 S N 0.848 116.571 115.700 0.038 0.000 2.288 78 S HA -0.025 4.444 4.470 -0.000 0.000 0.198 78 S C 1.340 175.955 174.600 0.025 0.000 1.021 78 S CA 0.599 58.818 58.200 0.032 0.000 0.973 78 S CB 0.014 63.231 63.200 0.029 0.000 0.946 78 S HN 0.016 nan 8.310 nan 0.000 0.470 79 V N 2.817 122.743 119.914 0.021 0.000 3.111 79 V HA 0.254 4.374 4.120 -0.000 0.000 0.381 79 V C 0.959 177.063 176.094 0.016 0.000 1.387 79 V CA 0.369 62.679 62.300 0.016 0.000 1.550 79 V CB -0.300 31.531 31.823 0.013 0.000 1.305 79 V HN 0.556 nan 8.190 nan 0.000 0.494 80 Q N 0.442 120.253 119.800 0.019 0.000 2.521 80 Q HA 0.320 4.659 4.340 -0.000 0.000 0.215 80 Q C 0.884 176.895 176.000 0.018 0.000 0.750 80 Q CA 1.241 57.054 55.803 0.018 0.000 0.945 80 Q CB 1.825 30.574 28.738 0.019 0.000 1.320 80 Q HN 0.550 nan 8.270 nan 0.000 0.501 81 G N 1.404 110.217 108.800 0.022 0.000 2.130 81 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.151 81 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.151 81 G C -0.976 173.938 174.900 0.023 0.000 1.173 81 G CA -0.387 44.726 45.100 0.021 0.000 1.278 81 G HN 0.147 nan 8.290 nan 0.000 0.479 82 R N 0.308 120.819 120.500 0.018 0.000 2.829 82 R HA 0.108 4.447 4.340 -0.000 0.000 0.267 82 R C 0.138 176.449 176.300 0.018 0.000 0.985 82 R CA 0.528 56.637 56.100 0.015 0.000 1.128 82 R CB -0.076 30.228 30.300 0.007 0.000 1.010 82 R HN 0.717 nan 8.270 nan 0.000 0.449 83 I N 1.398 121.972 120.570 0.008 0.000 2.503 83 I HA 0.216 4.385 4.170 -0.000 0.000 0.277 83 I C 0.281 176.351 176.117 -0.078 0.000 1.078 83 I CA -0.340 60.962 61.300 0.004 0.000 1.184 83 I CB 0.607 38.631 38.000 0.040 0.000 1.353 83 I HN 0.588 nan 8.210 nan 0.000 0.490 84 G N 3.809 112.577 108.800 -0.054 0.000 2.474 84 G HA2 0.154 4.114 3.960 -0.000 0.000 0.233 84 G HA3 0.154 4.114 3.960 -0.000 0.000 0.233 84 G C 0.853 175.625 174.900 -0.213 0.000 1.278 84 G CA 0.046 45.096 45.100 -0.084 0.000 0.861 84 G HN 0.817 nan 8.290 nan 0.000 0.567 85 G N 0.897 109.575 108.800 -0.204 0.000 3.383 85 G HA2 0.070 4.029 3.960 -0.000 0.000 0.251 85 G HA3 0.070 4.029 3.960 -0.000 0.000 0.251 85 G C 1.380 176.240 174.900 -0.066 0.000 1.203 85 G CA -0.064 44.879 45.100 -0.262 0.000 0.852 85 G HN 0.592 nan 8.290 nan 0.000 0.531 86 R N -0.438 120.057 120.500 -0.009 0.000 2.206 86 R HA 0.053 4.393 4.340 -0.000 0.000 0.198 86 R C 1.637 177.987 176.300 0.084 0.000 0.986 86 R CA 1.199 57.324 56.100 0.042 0.000 1.029 86 R CB -0.681 29.645 30.300 0.043 0.000 0.966 86 R HN 0.102 nan 8.270 nan 0.000 0.487 87 T N 0.745 115.396 114.554 0.161 0.000 2.812 87 T HA -0.028 4.321 4.350 -0.000 0.000 0.264 87 T C 1.494 176.326 174.700 0.220 0.000 1.042 87 T CA 1.206 63.451 62.100 0.241 0.000 1.140 87 T CB -0.263 68.803 68.868 0.330 0.000 0.870 87 T HN 0.481 nan 8.240 nan 0.000 0.445 88 H N 0.403 119.489 119.070 0.027 0.000 2.387 88 H HA -0.043 4.512 4.556 -0.001 0.000 0.299 88 H C 2.482 177.798 175.328 -0.020 0.000 1.090 88 H CA 1.248 57.303 56.048 0.011 0.000 1.332 88 H CB 0.107 29.884 29.762 0.025 0.000 1.386 88 H HN 0.463 nan 8.280 nan 0.000 0.516 89 E N 1.329 121.594 120.200 0.110 0.000 2.023 89 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 89 E C 2.222 178.800 176.600 -0.036 0.000 1.003 89 E CA 1.238 57.659 56.400 0.035 0.000 0.809 89 E CB -0.013 29.705 29.700 0.030 0.000 0.755 89 E HN 0.394 nan 8.360 nan 0.000 0.449 90 I N 0.730 121.233 120.570 -0.113 0.000 2.226 90 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 90 I C 2.611 178.581 176.117 -0.245 0.000 1.100 90 I CA 1.264 62.401 61.300 -0.271 0.000 1.374 90 I CB -0.359 37.269 38.000 -0.621 0.000 1.057 90 I HN 0.218 nan 8.210 nan 0.000 0.413 91 Q N 0.338 120.037 119.800 -0.167 0.000 2.170 91 Q HA -0.180 4.159 4.340 -0.000 0.000 0.203 91 Q C 2.344 178.273 176.000 -0.119 0.000 0.976 91 Q CA 1.198 56.923 55.803 -0.129 0.000 0.858 91 Q CB -0.149 28.523 28.738 -0.111 0.000 0.907 91 Q HN 0.475 nan 8.270 nan 0.000 0.433 92 R N 0.083 120.535 120.500 -0.080 0.000 2.092 92 R HA -0.037 4.303 4.340 -0.000 0.000 0.231 92 R C 2.221 178.478 176.300 -0.072 0.000 1.119 92 R CA 1.035 57.102 56.100 -0.055 0.000 0.970 92 R CB -0.191 30.101 30.300 -0.014 0.000 0.864 92 R HN 0.326 nan 8.270 nan 0.000 0.440 93 M N 0.630 120.181 119.600 -0.082 0.000 2.077 93 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 93 M C 2.019 178.266 176.300 -0.089 0.000 1.070 93 M CA 1.750 57.003 55.300 -0.078 0.000 1.125 93 M CB -0.004 32.548 32.600 -0.081 0.000 1.339 93 M HN 0.070 nan 8.290 nan 0.000 0.409 94 I N -0.136 120.367 120.570 -0.111 0.000 2.286 94 I HA -0.199 3.970 4.170 -0.000 0.000 0.248 94 I C 2.471 178.514 176.117 -0.125 0.000 1.115 94 I CA 1.320 62.559 61.300 -0.102 0.000 1.392 94 I CB -0.961 36.978 38.000 -0.102 0.000 1.065 94 I HN 0.471 nan 8.210 nan 0.000 0.418 95 G N 0.498 109.205 108.800 -0.155 0.000 2.402 95 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.216 95 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.216 95 G C 1.837 176.612 174.900 -0.208 0.000 1.162 95 G CA 0.265 45.235 45.100 -0.217 0.000 0.777 95 G HN 0.254 nan 8.290 nan 0.000 0.539 96 R N 0.341 120.757 120.500 -0.139 0.000 2.092 96 R HA 0.026 4.366 4.340 -0.000 0.000 0.231 96 R C 3.001 179.246 176.300 -0.093 0.000 1.119 96 R CA 1.060 57.096 56.100 -0.108 0.000 0.970 96 R CB -0.295 29.966 30.300 -0.065 0.000 0.864 96 R HN 0.363 nan 8.270 nan 0.000 0.440 97 A N 0.935 123.708 122.820 -0.078 0.000 1.898 97 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 97 A C 2.120 179.676 177.584 -0.047 0.000 1.181 97 A CA 1.162 53.169 52.037 -0.050 0.000 0.620 97 A CB -0.228 18.755 19.000 -0.029 0.000 0.819 97 A HN 0.086 nan 8.150 nan 0.000 0.442 98 M N -0.437 119.118 119.600 -0.075 0.000 2.099 98 M HA -0.071 4.408 4.480 -0.000 0.000 0.262 98 M C 2.146 178.372 176.300 -0.123 0.000 1.067 98 M CA 1.420 56.671 55.300 -0.081 0.000 1.124 98 M CB -1.320 31.199 32.600 -0.135 0.000 1.353 98 M HN 0.390 nan 8.290 nan 0.000 0.410 99 R N -0.694 119.695 120.500 -0.184 0.000 2.120 99 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 99 R C 2.163 178.401 176.300 -0.104 0.000 1.123 99 R CA 1.571 57.557 56.100 -0.190 0.000 0.975 99 R CB -0.564 29.568 30.300 -0.279 0.000 0.866 99 R HN 0.374 nan 8.270 nan 0.000 0.446 100 T N 0.530 115.037 114.554 -0.078 0.000 2.867 100 T HA -0.065 4.285 4.350 -0.000 0.000 0.268 100 T C 1.714 176.389 174.700 -0.041 0.000 1.057 100 T CA 1.304 63.377 62.100 -0.046 0.000 1.136 100 T CB -0.012 68.834 68.868 -0.037 0.000 0.874 100 T HN 0.348 nan 8.240 nan 0.000 0.466 101 A N 0.579 123.375 122.820 -0.041 0.000 2.169 101 A HA 0.352 4.671 4.320 -0.000 0.000 0.212 101 A C 0.818 178.358 177.584 -0.073 0.000 1.153 101 A CA 0.234 52.253 52.037 -0.030 0.000 0.756 101 A CB 0.175 19.206 19.000 0.052 0.000 0.813 101 A HN 0.319 nan 8.150 nan 0.000 0.471 102 V N 0.129 119.987 119.914 -0.093 0.000 2.555 102 V HA 0.251 4.371 4.120 -0.000 0.000 0.302 102 V C -0.104 175.938 176.094 -0.087 0.000 1.038 102 V CA -0.782 61.443 62.300 -0.125 0.000 0.887 102 V CB 1.745 33.476 31.823 -0.153 0.000 0.991 102 V HN 0.502 nan 8.190 nan 0.000 0.434 103 E N 3.617 123.766 120.200 -0.085 0.000 1.861 103 E HA 0.233 4.583 4.350 -0.000 0.000 0.263 103 E C 0.710 177.284 176.600 -0.043 0.000 1.137 103 E CA -0.230 56.141 56.400 -0.049 0.000 0.944 103 E CB 0.184 29.858 29.700 -0.044 0.000 1.092 103 E HN 0.682 nan 8.360 nan 0.000 0.420 104 L N 2.810 124.017 121.223 -0.025 0.000 2.263 104 L HA -0.200 4.139 4.340 -0.000 0.000 0.216 104 L C 2.213 179.085 176.870 0.003 0.000 1.111 104 L CA 1.039 55.876 54.840 -0.005 0.000 0.773 104 L CB -0.560 41.523 42.059 0.040 0.000 0.906 104 L HN 0.517 nan 8.230 nan 0.000 0.439 105 T N -0.263 114.292 114.554 0.003 0.000 2.720 105 T HA -0.196 4.153 4.350 -0.000 0.000 0.268 105 T C 1.599 176.294 174.700 -0.009 0.000 1.037 105 T CA 1.425 63.526 62.100 0.001 0.000 1.144 105 T CB -0.076 68.794 68.868 0.002 0.000 0.864 105 T HN 0.351 nan 8.240 nan 0.000 0.444 106 K N 0.368 120.756 120.400 -0.020 0.000 2.446 106 K HA 0.236 4.556 4.320 -0.000 0.000 0.203 106 K C 0.757 177.338 176.600 -0.032 0.000 1.027 106 K CA -0.130 56.142 56.287 -0.026 0.000 1.166 106 K CB 0.350 32.828 32.500 -0.037 0.000 0.869 106 K HN 0.238 nan 8.250 nan 0.000 0.504 107 I N 0.385 120.938 120.570 -0.027 0.000 3.645 107 I HA 0.085 4.255 4.170 -0.000 0.000 0.300 107 I C 1.020 177.130 176.117 -0.012 0.000 1.260 107 I CA 0.522 61.806 61.300 -0.027 0.000 1.365 107 I CB -0.667 37.314 38.000 -0.031 0.000 1.077 107 I HN 0.296 nan 8.210 nan 0.000 0.439 108 G N 1.660 110.455 108.800 -0.009 0.000 2.757 108 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.638 108 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.638 108 G C -0.164 174.731 174.900 -0.008 0.000 1.344 108 G CA -0.738 44.358 45.100 -0.008 0.000 0.855 108 G HN 0.298 nan 8.290 nan 0.000 0.537 109 E N 1.244 121.435 120.200 -0.015 0.000 1.892 109 E HA 0.281 4.630 4.350 -0.000 0.000 0.271 109 E C 1.037 177.630 176.600 -0.012 0.000 1.146 109 E CA 0.138 56.524 56.400 -0.024 0.000 1.096 109 E CB 0.017 29.693 29.700 -0.041 0.000 1.155 109 E HN 0.630 nan 8.360 nan 0.000 0.458 110 R N -0.773 119.733 120.500 0.009 0.000 2.795 110 R HA 0.602 4.942 4.340 -0.000 0.000 0.268 110 R C -0.794 175.546 176.300 0.068 0.000 1.041 110 R CA -0.871 55.245 56.100 0.027 0.000 0.927 110 R CB 1.294 31.605 30.300 0.018 0.000 1.235 110 R HN -0.122 nan 8.270 nan 0.000 0.463 111 T N 1.174 115.785 114.554 0.097 0.000 2.861 111 T HA 0.479 4.828 4.350 -0.000 0.000 0.287 111 T C -0.328 174.453 174.700 0.136 0.000 1.003 111 T CA -0.653 61.542 62.100 0.158 0.000 0.977 111 T CB 1.200 70.224 68.868 0.259 0.000 0.996 111 T HN 0.364 nan 8.240 nan 0.000 0.448 112 I N 2.699 123.322 120.570 0.088 0.000 2.304 112 I HA 0.256 4.425 4.170 -0.000 0.000 0.291 112 I C -0.324 175.860 176.117 0.112 0.000 1.018 112 I CA -0.619 60.722 61.300 0.068 0.000 1.260 112 I CB 0.795 38.780 38.000 -0.026 0.000 1.390 112 I HN 0.505 nan 8.210 nan 0.000 0.475 113 W N 8.467 129.761 121.300 -0.011 0.000 2.311 113 W HA 0.429 5.089 4.660 -0.000 0.000 0.317 113 W C -1.329 175.187 176.519 -0.006 0.000 1.065 113 W CA -0.514 56.832 57.345 0.001 0.000 1.364 113 W CB 1.181 30.654 29.460 0.021 0.000 1.233 113 W HN 0.120 nan 8.180 nan 0.000 0.409 114 V N 6.491 126.253 119.914 -0.252 0.000 2.432 114 V HA 0.051 4.170 4.120 -0.000 0.000 0.275 114 V C -0.390 175.573 176.094 -0.218 0.000 1.043 114 V CA 0.040 62.237 62.300 -0.172 0.000 0.925 114 V CB 1.403 33.120 31.823 -0.178 0.000 0.985 114 V HN 0.386 nan 8.190 nan 0.000 0.466 115 D N 3.070 123.456 120.400 -0.024 0.000 2.425 115 D HA 0.504 5.144 4.640 -0.000 0.000 0.240 115 D C -1.051 175.262 176.300 0.021 0.000 1.080 115 D CA -0.147 53.871 54.000 0.030 0.000 0.836 115 D CB 1.022 41.917 40.800 0.159 0.000 1.125 115 D HN 0.600 nan 8.370 nan 0.000 0.525 116 C N 3.162 122.470 119.300 0.013 0.000 2.281 116 C HA 0.513 4.973 4.460 -0.000 0.000 0.323 116 C C -0.542 174.385 174.990 -0.106 0.000 1.270 116 C CA -0.784 58.234 59.018 -0.000 0.000 1.559 116 C CB 0.450 28.258 27.740 0.113 0.000 2.239 116 C HN 0.558 nan 8.230 nan 0.000 0.488 117 D N 2.584 122.914 120.400 -0.116 0.000 2.462 117 D HA 0.360 4.999 4.640 -0.000 0.000 0.245 117 D C -0.485 175.705 176.300 -0.182 0.000 1.122 117 D CA -0.231 53.677 54.000 -0.153 0.000 0.864 117 D CB 1.243 42.007 40.800 -0.060 0.000 1.098 117 D HN 0.300 nan 8.370 nan 0.000 0.541 118 V N 6.402 126.151 119.914 -0.275 0.000 2.415 118 V HA 0.108 4.228 4.120 -0.000 0.000 0.267 118 V C 1.784 177.790 176.094 -0.146 0.000 1.042 118 V CA -0.185 61.984 62.300 -0.217 0.000 1.000 118 V CB 0.357 32.022 31.823 -0.265 0.000 1.015 118 V HN 0.621 nan 8.190 nan 0.000 0.478 119 I N 1.311 121.815 120.570 -0.110 0.000 3.783 119 I HA 0.360 4.530 4.170 -0.000 0.000 0.310 119 I C 0.629 176.706 176.117 -0.067 0.000 1.274 119 I CA 0.448 61.702 61.300 -0.076 0.000 1.294 119 I CB 0.297 38.264 38.000 -0.055 0.000 1.051 119 I HN 0.660 nan 8.210 nan 0.000 0.435 120 Q N 1.650 121.406 119.800 -0.074 0.000 2.364 120 Q HA 0.687 5.027 4.340 -0.000 0.000 0.257 120 Q C -1.937 174.028 176.000 -0.058 0.000 0.956 120 Q CA -0.502 55.265 55.803 -0.060 0.000 0.924 120 Q CB 2.369 31.081 28.738 -0.044 0.000 1.413 120 Q HN 0.391 nan 8.270 nan 0.000 0.418 121 A N 2.746 125.529 122.820 -0.062 0.000 2.343 121 A HA 0.632 4.952 4.320 -0.000 0.000 0.316 121 A C -0.919 176.642 177.584 -0.037 0.000 1.104 121 A CA -0.352 51.658 52.037 -0.044 0.000 0.768 121 A CB 1.391 20.358 19.000 -0.055 0.000 1.213 121 A HN 0.730 nan 8.150 nan 0.000 0.456 122 D N 1.239 121.661 120.400 0.038 0.000 3.078 122 D HA 0.433 5.073 4.640 -0.000 0.000 0.363 122 D C 0.210 176.624 176.300 0.188 0.000 1.391 122 D CA 1.087 55.151 54.000 0.107 0.000 0.754 122 D CB 0.035 40.887 40.800 0.087 0.000 1.238 122 D HN 1.605 nan 8.370 nan 0.000 0.500 123 G N -0.594 108.332 108.800 0.211 0.000 2.722 123 G HA2 0.377 4.337 3.960 -0.000 0.000 0.686 123 G HA3 0.377 4.337 3.960 -0.000 0.000 0.686 123 G C 0.832 175.826 174.900 0.157 0.000 1.282 123 G CA 0.023 45.245 45.100 0.203 0.000 0.817 123 G HN 1.218 nan 8.290 nan 0.000 0.605 124 G N -0.632 108.254 108.800 0.143 0.000 2.160 124 G HA2 0.099 4.058 3.960 -0.000 0.000 0.251 124 G HA3 0.099 4.058 3.960 -0.000 0.000 0.251 124 G C 1.659 176.613 174.900 0.089 0.000 1.008 124 G CA 1.337 46.530 45.100 0.156 0.000 0.724 124 G HN 2.525 nan 8.290 nan 0.000 0.514 125 A N 0.510 123.381 122.820 0.085 0.000 1.933 125 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 125 A C 2.320 179.967 177.584 0.104 0.000 1.175 125 A CA 2.204 54.281 52.037 0.068 0.000 0.628 125 A CB -0.348 18.728 19.000 0.127 0.000 0.814 125 A HN 1.041 nan 8.150 nan 0.000 0.444 126 R N -0.206 120.356 120.500 0.102 0.000 2.193 126 R HA -0.057 4.282 4.340 -0.000 0.000 0.213 126 R C 1.756 178.056 176.300 -0.000 0.000 1.055 126 R CA 1.831 57.946 56.100 0.025 0.000 0.995 126 R CB -0.982 29.251 30.300 -0.112 0.000 0.893 126 R HN 0.481 nan 8.270 nan 0.000 0.459 127 T N -1.981 112.586 114.554 0.022 0.000 2.978 127 T HA 0.220 4.570 4.350 -0.000 0.000 0.262 127 T C 2.184 176.861 174.700 -0.038 0.000 1.063 127 T CA 0.522 62.662 62.100 0.067 0.000 1.140 127 T CB 0.066 69.042 68.868 0.179 0.000 0.886 127 T HN 0.287 nan 8.240 nan 0.000 0.470 128 A N 1.878 124.486 122.820 -0.352 0.000 1.930 128 A HA 0.400 4.720 4.320 -0.000 0.000 0.217 128 A C 2.766 180.142 177.584 -0.345 0.000 1.175 128 A CA 1.601 53.091 52.037 -0.913 0.000 0.627 128 A CB -1.312 17.054 19.000 -1.056 0.000 0.815 128 A HN 0.681 nan 8.150 nan 0.000 0.443 129 A N -0.114 122.624 122.820 -0.137 0.000 1.933 129 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 129 A C 2.118 179.706 177.584 0.008 0.000 1.175 129 A CA 1.495 53.523 52.037 -0.014 0.000 0.628 129 A CB -0.544 18.548 19.000 0.153 0.000 0.814 129 A HN 0.492 nan 8.150 nan 0.000 0.444 130 I N -0.613 119.963 120.570 0.011 0.000 2.202 130 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 130 I C 2.616 178.791 176.117 0.098 0.000 1.091 130 I CA 1.733 63.057 61.300 0.041 0.000 1.368 130 I CB -0.595 37.423 38.000 0.030 0.000 1.058 130 I HN 0.254 nan 8.210 nan 0.000 0.410 131 T N 0.362 114.979 114.554 0.105 0.000 2.684 131 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 131 T C 1.841 176.662 174.700 0.201 0.000 1.036 131 T CA 1.637 63.849 62.100 0.187 0.000 1.148 131 T CB -0.757 68.273 68.868 0.271 0.000 0.863 131 T HN 0.592 nan 8.240 nan 0.000 0.436 132 G N 0.795 109.650 108.800 0.092 0.000 2.403 132 G HA2 0.072 4.031 3.960 -0.000 0.000 0.216 132 G HA3 0.072 4.031 3.960 -0.000 0.000 0.216 132 G C 1.847 176.798 174.900 0.086 0.000 1.154 132 G CA 0.747 45.895 45.100 0.080 0.000 0.784 132 G HN 0.573 nan 8.290 nan 0.000 0.538 133 A N 0.537 123.397 122.820 0.067 0.000 1.940 133 A HA 0.004 4.323 4.320 -0.000 0.000 0.219 133 A C 2.123 179.725 177.584 0.031 0.000 1.176 133 A CA 1.605 53.663 52.037 0.035 0.000 0.631 133 A CB -0.549 18.461 19.000 0.018 0.000 0.814 133 A HN 0.430 nan 8.150 nan 0.000 0.446 134 F N 0.687 120.639 119.950 0.005 0.000 2.102 134 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 134 F C 2.200 178.009 175.800 0.016 0.000 1.105 134 F CA 1.947 59.938 58.000 -0.015 0.000 1.239 134 F CB -0.436 38.577 39.000 0.022 0.000 0.991 134 F HN 0.021 nan 8.300 nan 0.000 0.474 135 V N 0.625 120.542 119.914 0.005 0.000 2.332 135 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 135 V C 2.744 178.816 176.094 -0.037 0.000 1.055 135 V CA 1.883 64.221 62.300 0.064 0.000 1.038 135 V CB -1.533 30.446 31.823 0.260 0.000 0.651 135 V HN 0.511 nan 8.190 nan 0.000 0.450 136 A N -0.708 122.088 122.820 -0.041 0.000 1.969 136 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 136 A C 2.355 179.874 177.584 -0.108 0.000 1.169 136 A CA 1.767 53.784 52.037 -0.033 0.000 0.635 136 A CB -0.460 18.541 19.000 0.001 0.000 0.810 136 A HN 0.339 nan 8.150 nan 0.000 0.445 137 V N -0.343 119.439 119.914 -0.219 0.000 2.379 137 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 137 V C 3.035 178.905 176.094 -0.372 0.000 1.044 137 V CA 1.733 63.873 62.300 -0.266 0.000 1.036 137 V CB -1.000 30.652 31.823 -0.285 0.000 0.664 137 V HN 0.592 nan 8.190 nan 0.000 0.453 138 A N -0.049 122.399 122.820 -0.621 0.000 1.877 138 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 138 A C 1.957 179.406 177.584 -0.225 0.000 1.186 138 A CA 2.142 53.777 52.037 -0.670 0.000 0.620 138 A CB -0.729 17.593 19.000 -1.131 0.000 0.822 138 A HN 0.517 nan 8.150 nan 0.000 0.443 139 D N -0.113 120.266 120.400 -0.034 0.000 2.149 139 D HA -0.050 4.590 4.640 -0.000 0.000 0.198 139 D C 2.140 178.454 176.300 0.024 0.000 0.990 139 D CA 1.495 55.547 54.000 0.087 0.000 0.839 139 D CB -0.241 40.616 40.800 0.095 0.000 0.948 139 D HN 0.435 nan 8.370 nan 0.000 0.460 140 A N 0.008 122.807 122.820 -0.035 0.000 1.929 140 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 140 A C 2.277 179.839 177.584 -0.037 0.000 1.176 140 A CA 0.674 52.696 52.037 -0.025 0.000 0.628 140 A CB -0.522 18.456 19.000 -0.037 0.000 0.816 140 A HN 0.203 nan 8.150 nan 0.000 0.444 141 I N -0.399 120.114 120.570 -0.095 0.000 2.353 141 I HA -0.199 3.970 4.170 -0.000 0.000 0.248 141 I C 2.188 178.291 176.117 -0.023 0.000 1.119 141 I CA 0.996 62.236 61.300 -0.100 0.000 1.417 141 I CB -0.158 37.709 38.000 -0.222 0.000 1.078 141 I HN 0.301 nan 8.210 nan 0.000 0.421 142 I N 0.573 121.148 120.570 0.008 0.000 2.252 142 I HA -0.280 3.889 4.170 -0.000 0.000 0.245 142 I C 2.542 178.731 176.117 0.120 0.000 1.102 142 I CA 1.115 62.484 61.300 0.116 0.000 1.385 142 I CB -0.254 37.854 38.000 0.180 0.000 1.064 142 I HN 0.135 nan 8.210 nan 0.000 0.414 143 K N 1.666 122.110 120.400 0.073 0.000 2.057 143 K HA -0.129 4.190 4.320 -0.000 0.000 0.207 143 K C 1.980 178.608 176.600 0.047 0.000 1.049 143 K CA 1.566 57.885 56.287 0.054 0.000 0.931 143 K CB -0.406 32.118 32.500 0.040 0.000 0.714 143 K HN 0.201 nan 8.250 nan 0.000 0.440 144 L N 0.057 121.308 121.223 0.046 0.000 2.079 144 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 144 L C 2.721 179.640 176.870 0.082 0.000 1.081 144 L CA 1.811 56.677 54.840 0.044 0.000 0.752 144 L CB -0.598 41.478 42.059 0.028 0.000 0.896 144 L HN 0.496 nan 8.230 nan 0.000 0.433 145 H N 0.644 119.714 119.070 -0.000 0.000 2.326 145 H HA -0.222 4.333 4.556 -0.000 0.000 0.301 145 H C 2.337 177.675 175.328 0.017 0.000 1.081 145 H CA 1.811 57.864 56.048 0.009 0.000 1.334 145 H CB 0.245 30.019 29.762 0.019 0.000 1.385 145 H HN 0.192 nan 8.280 nan 0.000 0.504 146 K N 0.820 121.166 120.400 -0.090 0.000 2.160 146 K HA -0.158 4.161 4.320 -0.000 0.000 0.206 146 K C 1.452 177.988 176.600 -0.106 0.000 1.047 146 K CA 1.931 58.133 56.287 -0.142 0.000 0.930 146 K CB 0.026 32.508 32.500 -0.030 0.000 0.720 146 K HN 0.506 nan 8.250 nan 0.000 0.450 147 E N -1.088 119.080 120.200 -0.053 0.000 2.489 147 E HA 0.045 4.394 4.350 -0.000 0.000 0.193 147 E C 0.787 177.365 176.600 -0.036 0.000 1.057 147 E CA 0.337 56.716 56.400 -0.035 0.000 0.866 147 E CB 0.371 30.064 29.700 -0.012 0.000 0.916 147 E HN 0.606 nan 8.360 nan 0.000 0.500 148 G N 1.496 110.265 108.800 -0.051 0.000 2.184 148 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.264 148 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.264 148 G C 0.975 175.881 174.900 0.010 0.000 0.975 148 G CA 0.380 45.465 45.100 -0.024 0.000 0.642 148 G HN 0.270 nan 8.290 nan 0.000 0.536 149 I N 0.694 121.274 120.570 0.016 0.000 2.394 149 I HA 0.103 4.272 4.170 -0.000 0.000 0.251 149 I C 1.736 177.873 176.117 0.032 0.000 1.136 149 I CA 1.765 63.076 61.300 0.019 0.000 1.425 149 I CB -0.924 37.085 38.000 0.014 0.000 1.079 149 I HN 0.638 nan 8.210 nan 0.000 0.425 150 I N -3.631 116.978 120.570 0.064 0.000 2.969 150 I HA 0.377 4.547 4.170 -0.000 0.000 0.307 150 I C 0.975 177.176 176.117 0.140 0.000 1.149 150 I CA -0.745 60.597 61.300 0.070 0.000 1.008 150 I CB 2.077 40.101 38.000 0.040 0.000 1.232 150 I HN -0.269 nan 8.210 nan 0.000 0.435 151 E N 2.311 122.564 120.200 0.089 0.000 2.047 151 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 151 E C 0.084 176.713 176.600 0.047 0.000 0.987 151 E CA 1.491 57.952 56.400 0.102 0.000 0.799 151 E CB 0.043 29.768 29.700 0.042 0.000 0.752 151 E HN 0.755 nan 8.360 nan 0.000 0.449 152 E N -0.404 119.732 120.200 -0.107 0.000 2.493 152 E HA 0.328 4.677 4.350 -0.000 0.000 0.243 152 E C -0.403 175.970 176.600 -0.378 0.000 0.875 152 E CA -0.461 55.741 56.400 -0.329 0.000 0.872 152 E CB 1.095 30.702 29.700 -0.156 0.000 1.476 152 E HN -0.043 nan 8.360 nan 0.000 0.394 153 T N -0.568 113.795 114.554 -0.317 0.000 3.250 153 T HA 0.284 4.633 4.350 -0.000 0.000 0.391 153 T C -2.434 172.126 174.700 -0.234 0.000 1.502 153 T CA -1.914 60.040 62.100 -0.243 0.000 1.320 153 T CB 0.597 69.374 68.868 -0.150 0.000 1.102 153 T HN 0.134 nan 8.240 nan 0.000 0.610 154 P HA 0.267 nan 4.420 nan 0.000 0.232 154 P C -0.339 176.811 177.300 -0.250 0.000 1.738 154 P CA -0.274 62.721 63.100 -0.176 0.000 0.948 154 P CB -0.452 31.177 31.700 -0.117 0.000 1.943 155 I N 1.038 121.357 120.570 -0.418 0.000 2.331 155 I HA 0.182 4.352 4.170 -0.000 0.000 0.292 155 I C 1.530 177.486 176.117 -0.269 0.000 0.998 155 I CA -0.629 60.335 61.300 -0.560 0.000 1.267 155 I CB 1.574 38.755 38.000 -1.365 0.000 1.386 155 I HN -0.086 nan 8.210 nan 0.000 0.476 156 K N 2.589 122.908 120.400 -0.135 0.000 2.137 156 K HA 0.060 4.379 4.320 -0.000 0.000 0.202 156 K C 0.054 176.705 176.600 0.086 0.000 1.052 156 K CA 0.747 57.033 56.287 -0.002 0.000 0.961 156 K CB 0.136 32.629 32.500 -0.010 0.000 0.741 156 K HN 0.593 nan 8.250 nan 0.000 0.452 157 D N -2.129 118.304 120.400 0.055 0.000 2.807 157 D HA 0.153 4.793 4.640 -0.000 0.000 0.279 157 D C -1.434 174.821 176.300 -0.075 0.000 1.247 157 D CA -0.709 53.370 54.000 0.131 0.000 0.749 157 D CB 0.422 41.281 40.800 0.099 0.000 1.264 157 D HN -0.254 nan 8.370 nan 0.000 0.421 158 F N 0.111 119.978 119.950 -0.138 0.000 2.450 158 F HA 0.499 5.026 4.527 -0.000 0.000 0.339 158 F C 0.688 176.028 175.800 -0.767 0.000 1.146 158 F CA 0.009 57.545 58.000 -0.773 0.000 1.267 158 F CB 0.949 39.732 39.000 -0.362 0.000 1.178 158 F HN -0.052 nan 8.300 nan 0.000 0.585 159 V N 1.806 121.130 119.914 -0.983 0.000 2.623 159 V HA 0.828 4.948 4.120 -0.000 0.000 0.304 159 V C -0.437 175.542 176.094 -0.191 0.000 1.054 159 V CA -0.750 61.320 62.300 -0.384 0.000 0.882 159 V CB 1.321 33.016 31.823 -0.214 0.000 1.002 159 V HN 0.988 nan 8.190 nan 0.000 0.424 160 A N 3.498 126.285 122.820 -0.054 0.000 2.532 160 A HA 1.093 5.413 4.320 -0.000 0.000 0.290 160 A C -0.696 176.923 177.584 0.059 0.000 1.143 160 A CA -0.214 51.851 52.037 0.046 0.000 0.728 160 A CB 2.150 21.188 19.000 0.063 0.000 1.317 160 A HN 1.756 nan 8.150 nan 0.000 0.414 161 A N -0.827 122.064 122.820 0.118 0.000 2.587 161 A HA 0.862 5.181 4.320 -0.000 0.000 0.293 161 A C -1.343 176.339 177.584 0.162 0.000 1.087 161 A CA -0.340 51.761 52.037 0.106 0.000 0.692 161 A CB 1.473 20.525 19.000 0.087 0.000 1.291 161 A HN 2.225 nan 8.150 nan 0.000 0.407 162 V N 0.486 120.464 119.914 0.106 0.000 3.204 162 V HA 0.757 4.876 4.120 -0.000 0.000 0.298 162 V C -0.278 175.855 176.094 0.064 0.000 1.328 162 V CA 0.225 62.589 62.300 0.106 0.000 1.035 162 V CB 2.567 34.399 31.823 0.015 0.000 1.095 162 V HN 1.869 nan 8.190 nan 0.000 0.442 163 S N 3.419 119.157 115.700 0.063 0.000 2.651 163 S HA 0.923 5.393 4.470 -0.000 0.000 0.291 163 S C -0.827 173.767 174.600 -0.009 0.000 1.141 163 S CA -0.354 57.863 58.200 0.028 0.000 1.027 163 S CB 1.794 65.020 63.200 0.045 0.000 1.043 163 S HN 1.674 nan 8.310 nan 0.000 0.530 164 V N 0.245 120.138 119.914 -0.035 0.000 3.147 164 V HA 0.860 4.980 4.120 -0.000 0.000 0.299 164 V C -0.192 175.852 176.094 -0.084 0.000 1.302 164 V CA 0.463 62.729 62.300 -0.057 0.000 1.015 164 V CB 1.793 33.579 31.823 -0.060 0.000 1.086 164 V HN 1.571 nan 8.190 nan 0.000 0.437 165 G N 3.433 112.177 108.800 -0.093 0.000 2.550 165 G HA2 0.617 4.577 3.960 -0.000 0.000 0.293 165 G HA3 0.617 4.577 3.960 -0.000 0.000 0.293 165 G C -2.006 172.823 174.900 -0.118 0.000 1.402 165 G CA -0.630 44.397 45.100 -0.121 0.000 0.784 165 G HN 0.797 nan 8.290 nan 0.000 0.482 166 I N 0.702 121.190 120.570 -0.137 0.000 2.362 166 I HA 0.488 4.658 4.170 -0.000 0.000 0.289 166 I C -0.628 175.402 176.117 -0.145 0.000 0.994 166 I CA -0.954 60.270 61.300 -0.127 0.000 1.158 166 I CB 1.918 39.843 38.000 -0.125 0.000 1.315 166 I HN 0.115 nan 8.210 nan 0.000 0.451 167 V N 5.191 125.032 119.914 -0.122 0.000 2.525 167 V HA 0.300 4.419 4.120 -0.000 0.000 0.299 167 V C 0.193 176.223 176.094 -0.106 0.000 1.034 167 V CA -0.877 61.348 62.300 -0.126 0.000 0.863 167 V CB 1.326 33.088 31.823 -0.101 0.000 0.999 167 V HN 0.920 nan 8.190 nan 0.000 0.423 168 N N 3.549 122.178 118.700 -0.120 0.000 2.714 168 N HA -0.223 4.517 4.740 -0.000 0.000 0.252 168 N C -0.200 175.270 175.510 -0.067 0.000 1.014 168 N CA 0.671 53.670 53.050 -0.084 0.000 0.735 168 N CB -0.665 37.787 38.487 -0.057 0.000 0.924 168 N HN 1.056 nan 8.380 nan 0.000 0.540 169 D N -1.749 118.602 120.400 -0.081 0.000 2.983 169 D HA -0.211 4.429 4.640 -0.000 0.000 0.225 169 D C -0.395 175.878 176.300 -0.045 0.000 1.174 169 D CA 0.983 54.951 54.000 -0.053 0.000 0.831 169 D CB -0.163 40.622 40.800 -0.025 0.000 1.104 169 D HN 0.419 nan 8.370 nan 0.000 0.421 170 R N 0.311 120.777 120.500 -0.057 0.000 2.514 170 R HA 0.576 4.916 4.340 -0.000 0.000 0.301 170 R C -0.010 176.255 176.300 -0.058 0.000 0.962 170 R CA -0.762 55.308 56.100 -0.049 0.000 0.882 170 R CB 1.223 31.495 30.300 -0.047 0.000 1.143 170 R HN 0.176 nan 8.270 nan 0.000 0.452 171 I N 5.012 125.551 120.570 -0.051 0.000 2.297 171 I HA 0.250 4.419 4.170 -0.000 0.000 0.291 171 I C -0.005 176.079 176.117 -0.054 0.000 1.033 171 I CA -0.236 61.029 61.300 -0.058 0.000 1.253 171 I CB 0.602 38.572 38.000 -0.050 0.000 1.396 171 I HN 0.218 nan 8.210 nan 0.000 0.476 172 L N 6.725 127.912 121.223 -0.061 0.000 2.334 172 L HA 0.528 4.867 4.340 -0.000 0.000 0.276 172 L C -0.496 176.341 176.870 -0.054 0.000 1.014 172 L CA -0.955 53.852 54.840 -0.054 0.000 0.815 172 L CB 2.009 44.036 42.059 -0.053 0.000 1.268 172 L HN 0.409 nan 8.230 nan 0.000 0.428 173 L N 2.118 123.310 121.223 -0.051 0.000 2.343 173 L HA 0.404 4.744 4.340 -0.000 0.000 0.275 173 L C -0.266 176.573 176.870 -0.051 0.000 1.056 173 L CA 0.271 55.078 54.840 -0.053 0.000 0.804 173 L CB 0.987 43.010 42.059 -0.060 0.000 1.203 173 L HN 0.656 nan 8.230 nan 0.000 0.440 174 D N 2.856 123.230 120.400 -0.043 0.000 3.400 174 D HA -0.219 4.421 4.640 -0.000 0.000 0.226 174 D C -1.139 175.161 176.300 0.000 0.000 1.152 174 D CA 0.933 54.919 54.000 -0.023 0.000 1.008 174 D CB -0.473 40.274 40.800 -0.088 0.000 0.866 174 D HN 0.522 nan 8.370 nan 0.000 0.402 175 L N 2.213 123.444 121.223 0.013 0.000 2.349 175 L HA 0.346 4.686 4.340 -0.000 0.000 0.275 175 L C 1.399 178.296 176.870 0.045 0.000 1.115 175 L CA -0.997 53.848 54.840 0.008 0.000 0.820 175 L CB 0.690 42.738 42.059 -0.020 0.000 1.135 175 L HN 0.416 nan 8.230 nan 0.000 0.445 176 N N 1.131 119.856 118.700 0.042 0.000 2.366 176 N HA 0.026 4.765 4.740 -0.000 0.000 0.277 176 N C 0.568 176.135 175.510 0.095 0.000 1.275 176 N CA -0.415 52.689 53.050 0.089 0.000 0.964 176 N CB 0.222 38.759 38.487 0.083 0.000 1.167 176 N HN 0.526 nan 8.380 nan 0.000 0.568 177 F N -0.452 119.510 119.950 0.020 0.000 2.216 177 F HA -0.022 4.505 4.527 -0.000 0.000 0.300 177 F C 1.747 177.552 175.800 0.008 0.000 1.085 177 F CA 1.490 59.499 58.000 0.015 0.000 1.326 177 F CB -0.069 38.941 39.000 0.017 0.000 1.027 177 F HN 0.566 nan 8.300 nan 0.000 0.497 178 E N -0.106 120.013 120.200 -0.135 0.000 2.112 178 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 178 E C 1.992 178.473 176.600 -0.197 0.000 0.979 178 E CA 1.114 57.387 56.400 -0.212 0.000 0.814 178 E CB -0.189 29.490 29.700 -0.035 0.000 0.762 178 E HN 0.596 nan 8.360 nan 0.000 0.460 179 E N 0.768 120.894 120.200 -0.123 0.000 2.204 179 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 179 E C 1.394 177.910 176.600 -0.140 0.000 0.989 179 E CA 0.969 57.306 56.400 -0.106 0.000 0.824 179 E CB 0.035 29.697 29.700 -0.063 0.000 0.756 179 E HN 0.123 nan 8.360 nan 0.000 0.477 180 D N -0.146 120.146 120.400 -0.180 0.000 2.305 180 D HA -0.057 4.583 4.640 -0.000 0.000 0.206 180 D C 1.906 178.068 176.300 -0.230 0.000 0.974 180 D CA 0.964 54.860 54.000 -0.175 0.000 0.871 180 D CB 0.219 40.946 40.800 -0.122 0.000 0.947 180 D HN 0.058 nan 8.370 nan 0.000 0.516 181 S N -0.473 115.007 115.700 -0.365 0.000 2.436 181 S HA 0.076 4.546 4.470 -0.000 0.000 0.228 181 S C 1.900 176.388 174.600 -0.187 0.000 1.014 181 S CA 0.528 58.534 58.200 -0.323 0.000 0.950 181 S CB -0.036 62.868 63.200 -0.494 0.000 0.784 181 S HN 0.232 nan 8.310 nan 0.000 0.504 182 A N 0.933 123.646 122.820 -0.177 0.000 2.337 182 A HA 0.750 5.070 4.320 -0.000 0.000 0.227 182 A C 0.897 178.401 177.584 -0.135 0.000 1.259 182 A CA 0.067 52.028 52.037 -0.126 0.000 0.870 182 A CB -0.667 18.266 19.000 -0.111 0.000 0.927 182 A HN 0.681 nan 8.150 nan 0.000 0.497 183 A N -0.544 122.190 122.820 -0.142 0.000 2.327 183 A HA 0.512 4.831 4.320 -0.000 0.000 0.283 183 A C 0.747 178.218 177.584 -0.188 0.000 1.127 183 A CA -0.395 51.547 52.037 -0.159 0.000 0.810 183 A CB 0.419 19.337 19.000 -0.137 0.000 1.066 183 A HN 0.486 nan 8.150 nan 0.000 0.492 184 Q N 0.517 120.138 119.800 -0.299 0.000 2.096 184 Q HA 0.118 4.458 4.340 -0.000 0.000 0.197 184 Q C -0.335 175.564 176.000 -0.168 0.000 0.964 184 Q CA 1.053 56.567 55.803 -0.481 0.000 0.838 184 Q CB 0.142 28.359 28.738 -0.869 0.000 0.906 184 Q HN 0.534 nan 8.270 nan 0.000 0.444 185 V N 1.813 121.635 119.914 -0.153 0.000 2.760 185 V HA 0.288 4.408 4.120 -0.000 0.000 0.309 185 V C -1.421 174.569 176.094 -0.173 0.000 1.077 185 V CA -0.977 61.244 62.300 -0.132 0.000 0.910 185 V CB 2.005 33.704 31.823 -0.207 0.000 1.008 185 V HN 0.265 nan 8.190 nan 0.000 0.424 186 D N 3.452 123.752 120.400 -0.166 0.000 2.547 186 D HA 0.770 5.410 4.640 -0.000 0.000 0.231 186 D C -0.601 175.601 176.300 -0.163 0.000 1.099 186 D CA -0.779 53.131 54.000 -0.149 0.000 0.901 186 D CB 2.396 43.133 40.800 -0.105 0.000 1.478 186 D HN 0.598 nan 8.370 nan 0.000 0.471 187 M N 0.486 120.011 119.600 -0.124 0.000 2.520 187 M HA 0.464 4.944 4.480 -0.000 0.000 0.283 187 M C -2.144 174.131 176.300 -0.040 0.000 1.237 187 M CA -0.505 54.737 55.300 -0.097 0.000 0.885 187 M CB 2.386 34.909 32.600 -0.129 0.000 1.727 187 M HN 0.488 nan 8.290 nan 0.000 0.468 188 N N 1.670 120.368 118.700 -0.003 0.000 2.296 188 N HA 0.684 5.424 4.740 -0.000 0.000 0.294 188 N C -1.867 173.661 175.510 0.029 0.000 1.033 188 N CA -0.729 52.334 53.050 0.021 0.000 0.839 188 N CB 2.883 41.389 38.487 0.033 0.000 1.395 188 N HN 0.314 nan 8.380 nan 0.000 0.479 189 V N 2.203 122.130 119.914 0.023 0.000 2.588 189 V HA 0.448 4.568 4.120 -0.000 0.000 0.304 189 V C -0.545 175.561 176.094 0.019 0.000 1.042 189 V CA -0.736 61.574 62.300 0.017 0.000 0.877 189 V CB 1.963 33.789 31.823 0.004 0.000 0.996 189 V HN 0.320 nan 8.190 nan 0.000 0.425 190 V N 3.883 123.804 119.914 0.011 0.000 2.350 190 V HA 0.815 4.935 4.120 -0.000 0.000 0.285 190 V C 0.627 176.718 176.094 -0.004 0.000 1.014 190 V CA -0.056 62.248 62.300 0.006 0.000 0.831 190 V CB 1.341 33.163 31.823 -0.002 0.000 1.000 190 V HN 0.992 nan 8.190 nan 0.000 0.433 191 G N 2.846 111.641 108.800 -0.008 0.000 2.644 191 G HA2 0.788 4.748 3.960 -0.000 0.000 0.307 191 G HA3 0.788 4.748 3.960 -0.000 0.000 0.307 191 G C -0.280 174.602 174.900 -0.031 0.000 1.250 191 G CA -0.171 44.919 45.100 -0.016 0.000 0.996 191 G HN 0.718 nan 8.290 nan 0.000 0.489 192 T N -3.343 111.196 114.554 -0.026 0.000 2.927 192 T HA 0.560 4.910 4.350 -0.000 0.000 0.286 192 T C 1.584 176.280 174.700 -0.006 0.000 1.040 192 T CA 0.433 62.517 62.100 -0.027 0.000 1.010 192 T CB 1.441 70.300 68.868 -0.014 0.000 1.177 192 T HN 0.875 nan 8.240 nan 0.000 0.546 193 G N 0.691 109.513 108.800 0.037 0.000 2.440 193 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 193 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 193 G C 1.456 176.369 174.900 0.022 0.000 1.154 193 G CA 1.007 46.142 45.100 0.058 0.000 0.767 193 G HN 1.141 nan 8.290 nan 0.000 0.552 194 S N -0.121 115.600 115.700 0.035 0.000 2.803 194 S HA 0.396 4.866 4.470 -0.000 0.000 0.228 194 S C 1.706 176.308 174.600 0.004 0.000 0.953 194 S CA 0.785 58.997 58.200 0.019 0.000 0.983 194 S CB -0.263 62.955 63.200 0.029 0.000 0.784 194 S HN 1.544 nan 8.310 nan 0.000 0.498 195 G N 1.510 110.307 108.800 -0.005 0.000 2.184 195 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.264 195 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.264 195 G C 0.282 175.178 174.900 -0.007 0.000 0.975 195 G CA 0.069 45.163 45.100 -0.010 0.000 0.642 195 G HN 0.585 nan 8.290 nan 0.000 0.536 196 R N -0.628 119.871 120.500 -0.003 0.000 2.580 196 R HA 0.742 5.081 4.340 -0.000 0.000 0.267 196 R C 0.291 176.588 176.300 -0.006 0.000 1.125 196 R CA -0.336 55.762 56.100 -0.002 0.000 1.188 196 R CB 0.491 30.791 30.300 0.001 0.000 1.155 196 R HN 0.268 nan 8.270 nan 0.000 0.586 197 L N -0.535 120.685 121.223 -0.005 0.000 2.342 197 L HA 0.277 4.617 4.340 -0.000 0.000 0.271 197 L C 1.034 177.899 176.870 -0.009 0.000 1.008 197 L CA -0.226 54.610 54.840 -0.007 0.000 0.818 197 L CB 2.013 44.070 42.059 -0.004 0.000 1.296 197 L HN 0.674 nan 8.230 nan 0.000 0.427 198 S N 0.639 116.332 115.700 -0.012 0.000 2.564 198 S HA 0.246 4.716 4.470 -0.000 0.000 0.231 198 S C 0.121 174.710 174.600 -0.017 0.000 1.067 198 S CA 0.115 58.306 58.200 -0.016 0.000 0.908 198 S CB 0.433 63.620 63.200 -0.022 0.000 0.809 198 S HN 0.733 nan 8.310 nan 0.000 0.491 199 E N -0.406 119.786 120.200 -0.013 0.000 2.388 199 E HA 0.517 4.866 4.350 -0.000 0.000 0.280 199 E C -2.209 174.391 176.600 -0.000 0.000 1.019 199 E CA -0.580 55.811 56.400 -0.015 0.000 0.806 199 E CB 2.297 31.985 29.700 -0.021 0.000 1.246 199 E HN 0.092 nan 8.360 nan 0.000 0.443 200 V N 3.608 123.524 119.914 0.003 0.000 2.752 200 V HA 0.470 4.589 4.120 -0.000 0.000 0.302 200 V C -2.144 173.998 176.094 0.080 0.000 1.133 200 V CA -0.278 62.043 62.300 0.034 0.000 0.919 200 V CB 1.751 33.589 31.823 0.026 0.000 1.026 200 V HN 0.846 nan 8.190 nan 0.000 0.429 201 H N 3.868 122.933 119.070 -0.007 0.000 2.744 201 H HA 0.715 5.270 4.556 -0.001 0.000 0.339 201 H C -0.958 174.359 175.328 -0.017 0.000 1.004 201 H CA -0.378 55.670 56.048 0.001 0.000 1.257 201 H CB 1.890 31.652 29.762 -0.000 0.000 1.552 201 H HN 0.741 nan 8.280 nan 0.000 0.522 202 T N 5.833 120.487 114.554 0.167 0.000 2.812 202 T HA 0.387 4.737 4.350 -0.000 0.000 0.282 202 T C -0.403 174.289 174.700 -0.014 0.000 0.990 202 T CA -0.723 61.350 62.100 -0.046 0.000 0.960 202 T CB 1.218 70.010 68.868 -0.125 0.000 0.948 202 T HN 0.448 nan 8.240 nan 0.000 0.438 203 M N 2.167 121.701 119.600 -0.110 0.000 2.263 203 M HA 0.522 5.002 4.480 -0.000 0.000 0.295 203 M C 0.461 176.808 176.300 0.078 0.000 1.028 203 M CA -0.596 54.697 55.300 -0.012 0.000 0.921 203 M CB 2.197 34.708 32.600 -0.148 0.000 1.601 203 M HN 0.737 nan 8.290 nan 0.000 0.440 204 G N 1.608 110.576 108.800 0.281 0.000 2.370 204 G HA2 0.418 4.377 3.960 -0.000 0.000 0.272 204 G HA3 0.418 4.377 3.960 -0.000 0.000 0.272 204 G C -0.311 174.694 174.900 0.175 0.000 1.208 204 G CA -0.428 44.855 45.100 0.305 0.000 0.856 204 G HN 0.634 nan 8.290 nan 0.000 0.500 205 E N 1.913 122.216 120.200 0.172 0.000 2.282 205 E HA 0.147 4.497 4.350 -0.000 0.000 0.247 205 E C 0.372 177.125 176.600 0.255 0.000 1.113 205 E CA -0.342 56.145 56.400 0.145 0.000 1.095 205 E CB 0.274 30.020 29.700 0.076 0.000 1.328 205 E HN 0.828 nan 8.360 nan 0.000 0.463 206 E N 0.034 120.336 120.200 0.169 0.000 3.413 206 E HA -0.228 4.122 4.350 -0.000 0.000 0.300 206 E C -0.938 175.636 176.600 -0.044 0.000 0.891 206 E CA 0.688 57.127 56.400 0.064 0.000 1.050 206 E CB -0.847 28.869 29.700 0.026 0.000 1.534 206 E HN 0.359 nan 8.360 nan 0.000 0.436 207 Y N -0.582 119.746 120.300 0.046 0.000 2.553 207 Y HA 0.467 5.017 4.550 -0.001 0.000 0.347 207 Y C 0.440 176.395 175.900 0.091 0.000 1.019 207 Y CA -0.306 57.829 58.100 0.058 0.000 1.032 207 Y CB 1.849 40.351 38.460 0.070 0.000 1.284 207 Y HN -0.001 nan 8.280 nan 0.000 0.466 208 S N 1.787 117.604 115.700 0.195 0.000 2.664 208 S HA 0.910 5.379 4.470 -0.000 0.000 0.304 208 S C -1.034 173.646 174.600 0.133 0.000 1.099 208 S CA -0.628 57.597 58.200 0.042 0.000 1.003 208 S CB 1.589 64.738 63.200 -0.085 0.000 1.092 208 S HN 0.516 nan 8.310 nan 0.000 0.525 209 F N -1.597 118.384 119.950 0.052 0.000 2.692 209 F HA 0.847 5.373 4.527 -0.001 0.000 0.320 209 F C -0.193 175.623 175.800 0.027 0.000 1.123 209 F CA -0.966 57.058 58.000 0.039 0.000 0.961 209 F CB 0.876 39.893 39.000 0.028 0.000 1.383 209 F HN 0.746 nan 8.300 nan 0.000 0.483 210 T N -2.445 112.237 114.554 0.212 0.000 2.943 210 T HA 0.280 4.629 4.350 -0.000 0.000 0.284 210 T C 0.753 175.557 174.700 0.173 0.000 1.015 210 T CA -0.511 61.650 62.100 0.102 0.000 1.042 210 T CB 1.849 70.763 68.868 0.075 0.000 1.055 210 T HN 1.047 nan 8.240 nan 0.000 0.500 211 K N 0.725 121.179 120.400 0.091 0.000 2.113 211 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 211 K C 1.341 178.003 176.600 0.103 0.000 1.047 211 K CA 2.272 58.620 56.287 0.101 0.000 0.928 211 K CB -0.430 32.101 32.500 0.052 0.000 0.716 211 K HN 0.715 nan 8.250 nan 0.000 0.446 212 D N 0.137 120.585 120.400 0.080 0.000 2.144 212 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 212 D C 1.541 177.879 176.300 0.063 0.000 0.978 212 D CA 1.115 55.151 54.000 0.060 0.000 0.833 212 D CB 0.213 41.038 40.800 0.042 0.000 0.961 212 D HN 0.357 nan 8.370 nan 0.000 0.470 213 E N -0.019 120.238 120.200 0.095 0.000 2.150 213 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 213 E C 2.074 178.697 176.600 0.038 0.000 0.985 213 E CA 0.211 56.654 56.400 0.071 0.000 0.814 213 E CB 0.023 29.791 29.700 0.112 0.000 0.752 213 E HN 0.313 nan 8.360 nan 0.000 0.466 214 L N 0.943 122.225 121.223 0.097 0.000 2.017 214 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 214 L C 2.064 178.943 176.870 0.014 0.000 1.073 214 L CA 1.002 55.865 54.840 0.038 0.000 0.745 214 L CB -0.061 42.099 42.059 0.169 0.000 0.894 214 L HN 0.136 nan 8.230 nan 0.000 0.432 215 I N 0.340 120.931 120.570 0.036 0.000 2.286 215 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 215 I C 2.503 178.621 176.117 0.002 0.000 1.115 215 I CA 1.458 62.770 61.300 0.019 0.000 1.392 215 I CB -1.202 36.813 38.000 0.024 0.000 1.065 215 I HN 0.332 nan 8.210 nan 0.000 0.418 216 K N 0.009 120.409 120.400 0.000 0.000 2.097 216 K HA -0.100 4.219 4.320 -0.000 0.000 0.206 216 K C 2.189 178.773 176.600 -0.027 0.000 1.049 216 K CA 1.271 57.551 56.287 -0.011 0.000 0.933 216 K CB -0.063 32.431 32.500 -0.009 0.000 0.717 216 K HN 0.272 nan 8.250 nan 0.000 0.442 217 M N 0.153 119.728 119.600 -0.041 0.000 2.156 217 M HA -0.124 4.355 4.480 -0.000 0.000 0.264 217 M C 2.133 178.405 176.300 -0.048 0.000 1.067 217 M CA 0.983 56.246 55.300 -0.061 0.000 1.131 217 M CB -0.195 32.342 32.600 -0.106 0.000 1.368 217 M HN 0.096 nan 8.290 nan 0.000 0.416 218 L N 0.676 121.879 121.223 -0.035 0.000 2.191 218 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 218 L C 1.559 178.417 176.870 -0.020 0.000 1.103 218 L CA 1.865 56.691 54.840 -0.023 0.000 0.769 218 L CB -0.600 41.453 42.059 -0.009 0.000 0.908 218 L HN 0.176 nan 8.230 nan 0.000 0.438 219 D N -0.917 119.471 120.400 -0.020 0.000 2.162 219 D HA -0.117 4.522 4.640 -0.000 0.000 0.203 219 D C 2.081 178.366 176.300 -0.026 0.000 0.967 219 D CA 1.000 54.989 54.000 -0.020 0.000 0.840 219 D CB -0.005 40.785 40.800 -0.016 0.000 0.972 219 D HN 0.297 nan 8.370 nan 0.000 0.482 220 L N 0.782 121.986 121.223 -0.031 0.000 2.156 220 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 220 L C 2.013 178.859 176.870 -0.040 0.000 1.095 220 L CA 1.183 56.001 54.840 -0.037 0.000 0.770 220 L CB -0.548 41.486 42.059 -0.041 0.000 0.914 220 L HN -0.074 nan 8.230 nan 0.000 0.439 221 A N -1.208 121.590 122.820 -0.036 0.000 1.854 221 A HA -0.219 4.101 4.320 -0.000 0.000 0.214 221 A C 2.197 179.762 177.584 -0.030 0.000 1.192 221 A CA 1.495 53.512 52.037 -0.033 0.000 0.611 221 A CB -0.579 18.405 19.000 -0.027 0.000 0.832 221 A HN 0.558 nan 8.150 nan 0.000 0.442 222 Q N -0.393 119.391 119.800 -0.026 0.000 2.234 222 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 222 Q C 1.950 177.930 176.000 -0.032 0.000 0.980 222 Q CA 1.692 57.480 55.803 -0.025 0.000 0.869 222 Q CB -0.145 28.581 28.738 -0.020 0.000 0.912 222 Q HN 0.640 nan 8.270 nan 0.000 0.436 223 K N -0.749 119.629 120.400 -0.036 0.000 2.116 223 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 223 K C 2.055 178.624 176.600 -0.052 0.000 1.052 223 K CA 0.967 57.229 56.287 -0.042 0.000 0.952 223 K CB -0.095 32.381 32.500 -0.040 0.000 0.729 223 K HN 0.238 nan 8.250 nan 0.000 0.446 224 G N 1.728 110.494 108.800 -0.057 0.000 2.402 224 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 224 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 224 G C 1.431 176.290 174.900 -0.069 0.000 1.162 224 G CA 0.392 45.447 45.100 -0.076 0.000 0.777 224 G HN 0.054 nan 8.290 nan 0.000 0.539 225 I N 1.368 121.911 120.570 -0.045 0.000 2.286 225 I HA -0.168 4.001 4.170 -0.000 0.000 0.248 225 I C 2.371 178.463 176.117 -0.042 0.000 1.115 225 I CA 0.973 62.256 61.300 -0.029 0.000 1.392 225 I CB -0.956 37.032 38.000 -0.020 0.000 1.065 225 I HN 0.253 nan 8.210 nan 0.000 0.418 226 N N 0.938 119.608 118.700 -0.050 0.000 2.142 226 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 226 N C 1.693 177.162 175.510 -0.070 0.000 1.023 226 N CA 1.224 54.237 53.050 -0.061 0.000 0.852 226 N CB 0.188 38.642 38.487 -0.054 0.000 0.998 226 N HN 0.455 nan 8.380 nan 0.000 0.424 227 E N 0.681 120.841 120.200 -0.067 0.000 2.110 227 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 227 E C 2.143 178.705 176.600 -0.064 0.000 0.988 227 E CA 0.700 57.059 56.400 -0.069 0.000 0.804 227 E CB -0.025 29.629 29.700 -0.077 0.000 0.745 227 E HN 0.345 nan 8.360 nan 0.000 0.458 228 L N 0.621 121.808 121.223 -0.059 0.000 2.141 228 L HA -0.137 4.202 4.340 -0.000 0.000 0.209 228 L C 2.325 179.197 176.870 0.003 0.000 1.094 228 L CA 0.826 55.655 54.840 -0.018 0.000 0.763 228 L CB -0.202 41.863 42.059 0.010 0.000 0.908 228 L HN 0.182 nan 8.230 nan 0.000 0.437 229 I N -0.851 119.691 120.570 -0.047 0.000 2.761 229 I HA -0.145 4.025 4.170 -0.000 0.000 0.261 229 I C 2.303 178.295 176.117 -0.208 0.000 1.198 229 I CA 0.477 61.706 61.300 -0.117 0.000 1.482 229 I CB -0.148 37.762 38.000 -0.151 0.000 1.100 229 I HN 0.234 nan 8.210 nan 0.000 0.445 230 E N 0.931 121.048 120.200 -0.139 0.000 2.150 230 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 230 E C 2.337 178.886 176.600 -0.085 0.000 0.985 230 E CA 0.930 57.249 56.400 -0.135 0.000 0.814 230 E CB -0.090 29.555 29.700 -0.092 0.000 0.752 230 E HN 0.478 nan 8.360 nan 0.000 0.466 231 L N 0.491 121.694 121.223 -0.034 0.000 2.027 231 L HA -0.193 4.147 4.340 -0.000 0.000 0.206 231 L C 2.586 179.504 176.870 0.080 0.000 1.074 231 L CA 1.153 56.006 54.840 0.021 0.000 0.745 231 L CB -0.379 41.708 42.059 0.047 0.000 0.898 231 L HN 0.127 nan 8.230 nan 0.000 0.433 232 Q N 0.031 119.910 119.800 0.131 0.000 2.096 232 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 232 Q C 2.163 178.388 176.000 0.375 0.000 0.982 232 Q CA 1.586 57.596 55.803 0.346 0.000 0.850 232 Q CB -0.108 28.949 28.738 0.531 0.000 0.901 232 Q HN 0.398 nan 8.270 nan 0.000 0.422 233 K N 0.750 121.134 120.400 -0.027 0.000 2.211 233 K HA -0.147 4.172 4.320 -0.000 0.000 0.204 233 K C 1.649 178.306 176.600 0.096 0.000 1.047 233 K CA 0.975 57.201 56.287 -0.101 0.000 0.935 233 K CB 0.023 32.279 32.500 -0.407 0.000 0.728 233 K HN 0.114 nan 8.250 nan 0.000 0.452 234 K N 0.501 120.936 120.400 0.060 0.000 2.555 234 K HA -0.017 4.303 4.320 -0.000 0.000 0.193 234 K C 1.342 177.955 176.600 0.022 0.000 1.032 234 K CA 0.496 56.803 56.287 0.033 0.000 1.004 234 K CB 0.160 32.669 32.500 0.015 0.000 0.804 234 K HN 0.162 nan 8.250 nan 0.000 0.496 235 L N -0.263 120.985 121.223 0.041 0.000 2.607 235 L HA 0.133 4.473 4.340 -0.000 0.000 0.228 235 L C -0.108 176.428 176.870 -0.557 0.000 1.123 235 L CA 0.025 54.727 54.840 -0.229 0.000 0.890 235 L CB 0.154 42.049 42.059 -0.273 0.000 1.103 235 L HN 0.038 nan 8.230 nan 0.000 0.468 236 Y N -1.783 118.621 120.300 0.173 0.000 2.605 236 Y HA 0.557 5.106 4.550 -0.001 0.000 0.343 236 Y C -0.323 175.590 175.900 0.022 0.000 1.036 236 Y CA -1.064 57.112 58.100 0.128 0.000 1.065 236 Y CB 2.046 40.605 38.460 0.165 0.000 1.288 236 Y HN -0.507 nan 8.280 nan 0.000 0.481 237 V N 3.597 123.588 119.914 0.128 0.000 2.447 237 V HA 0.471 4.590 4.120 -0.000 0.000 0.292 237 V C -0.793 175.273 176.094 -0.047 0.000 1.021 237 V CA -0.610 61.707 62.300 0.028 0.000 0.850 237 V CB 1.161 33.005 31.823 0.034 0.000 1.005 237 V HN 0.517 nan 8.190 nan 0.000 0.426 238 I N 4.056 124.530 120.570 -0.160 0.000 2.569 238 I HA 0.640 4.810 4.170 -0.000 0.000 0.296 238 I C -0.351 175.675 176.117 -0.152 0.000 1.028 238 I CA -0.341 60.772 61.300 -0.312 0.000 1.082 238 I CB 2.088 39.676 38.000 -0.686 0.000 1.264 238 I HN 0.536 nan 8.210 nan 0.000 0.429 239 Q N 3.720 123.463 119.800 -0.095 0.000 2.280 239 Q HA 0.157 4.497 4.340 -0.000 0.000 0.259 239 Q C -1.206 174.794 176.000 0.000 0.000 0.964 239 Q CA -0.521 55.261 55.803 -0.034 0.000 0.844 239 Q CB 1.606 30.339 28.738 -0.009 0.000 1.334 239 Q HN 0.684 nan 8.270 nan 0.000 0.423 240 D N 2.621 123.027 120.400 0.009 0.000 2.686 240 D HA -0.213 4.427 4.640 -0.000 0.000 0.235 240 D C 0.681 177.016 176.300 0.058 0.000 1.160 240 D CA 2.324 56.342 54.000 0.031 0.000 0.645 240 D CB -1.028 39.789 40.800 0.028 0.000 1.039 240 D HN 1.076 nan 8.370 nan 0.000 0.423 241 G N -0.304 108.549 108.800 0.087 0.000 2.162 241 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.260 241 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.260 241 G C 0.247 175.290 174.900 0.239 0.000 0.976 241 G CA 0.642 45.852 45.100 0.182 0.000 0.655 241 G HN 0.554 nan 8.290 nan 0.000 0.533 242 K N -0.405 120.090 120.400 0.158 0.000 2.240 242 K HA 0.463 4.783 4.320 -0.000 0.000 0.271 242 K C -0.861 175.861 176.600 0.205 0.000 1.018 242 K CA -0.655 55.730 56.287 0.162 0.000 0.874 242 K CB 1.136 33.690 32.500 0.089 0.000 1.098 242 K HN 0.134 nan 8.250 nan 0.000 0.458 243 W N 1.948 123.248 121.300 -0.000 0.000 2.520 243 W HA 0.323 4.983 4.660 -0.001 0.000 0.323 243 W C 0.264 176.854 176.519 0.118 0.000 1.062 243 W CA -0.400 56.977 57.345 0.053 0.000 1.215 243 W CB 1.274 30.720 29.460 -0.022 0.000 1.340 243 W HN 0.330 nan 8.180 nan 0.000 0.516 244 E N 1.794 122.191 120.200 0.328 0.000 2.367 244 E HA 0.426 4.776 4.350 -0.000 0.000 0.273 244 E C -0.547 176.219 176.600 0.277 0.000 0.903 244 E CA -1.281 55.276 56.400 0.262 0.000 0.764 244 E CB 2.164 31.958 29.700 0.157 0.000 1.252 244 E HN 0.375 nan 8.360 nan 0.000 0.446 245 R N 0.326 120.938 120.500 0.187 0.000 2.582 245 R HA 0.334 4.673 4.340 -0.000 0.000 0.271 245 R C 0.891 177.193 176.300 0.002 0.000 1.078 245 R CA -0.241 55.882 56.100 0.037 0.000 1.127 245 R CB 0.562 30.862 30.300 -0.001 0.000 1.038 245 R HN 0.585 nan 8.270 nan 0.000 0.500 246 S N 0.345 116.003 115.700 -0.071 0.000 2.694 246 S HA 0.138 4.608 4.470 -0.000 0.000 0.278 246 S C 0.532 175.111 174.600 -0.034 0.000 1.152 246 S CA -0.768 57.412 58.200 -0.034 0.000 1.010 246 S CB 0.938 64.114 63.200 -0.041 0.000 1.104 246 S HN 0.563 nan 8.310 nan 0.000 0.547 247 E N 0.056 120.244 120.200 -0.019 0.000 2.489 247 E HA 0.266 4.615 4.350 -0.000 0.000 0.193 247 E C -0.042 176.548 176.600 -0.016 0.000 1.057 247 E CA -0.010 56.383 56.400 -0.012 0.000 0.866 247 E CB -0.374 29.324 29.700 -0.003 0.000 0.916 247 E HN 0.499 nan 8.360 nan 0.000 0.500 248 L N 1.343 122.550 121.223 -0.027 0.000 2.367 248 L HA 0.105 4.444 4.340 -0.000 0.000 0.275 248 L C 1.466 178.323 176.870 -0.022 0.000 1.129 248 L CA -0.046 54.782 54.840 -0.020 0.000 0.839 248 L CB 0.687 42.734 42.059 -0.020 0.000 1.133 248 L HN -0.253 nan 8.230 nan 0.000 0.453 249 K N 1.772 122.172 120.400 -0.001 0.000 2.354 249 K HA 0.210 4.529 4.320 -0.000 0.000 0.194 249 K C 0.123 176.739 176.600 0.027 0.000 1.045 249 K CA 0.401 56.695 56.287 0.012 0.000 1.026 249 K CB 0.844 33.357 32.500 0.022 0.000 0.866 249 K HN 0.589 nan 8.250 nan 0.000 0.530 250 E N 0.182 120.396 120.200 0.024 0.000 2.372 250 E HA 0.344 4.694 4.350 -0.000 0.000 0.279 250 E C -1.665 174.952 176.600 0.029 0.000 0.946 250 E CA -0.513 55.908 56.400 0.034 0.000 0.769 250 E CB 2.288 32.013 29.700 0.041 0.000 1.230 250 E HN -0.279 nan 8.360 nan 0.000 0.442 251 V N 2.343 122.280 119.914 0.039 0.000 2.760 251 V HA 0.536 4.656 4.120 -0.000 0.000 0.309 251 V C -0.615 175.505 176.094 0.044 0.000 1.077 251 V CA -0.438 61.884 62.300 0.037 0.000 0.910 251 V CB 1.992 33.843 31.823 0.046 0.000 1.008 251 V HN 0.794 nan 8.190 nan 0.000 0.424 252 S N 2.145 117.865 115.700 0.032 0.000 2.661 252 S HA 0.814 5.283 4.470 -0.000 0.000 0.285 252 S C -0.355 174.256 174.600 0.018 0.000 1.138 252 S CA -0.398 57.821 58.200 0.032 0.000 0.855 252 S CB 1.983 65.200 63.200 0.028 0.000 1.136 252 S HN 1.112 nan 8.310 nan 0.000 0.484 253 S N -0.343 115.364 115.700 0.011 0.000 2.632 253 S HA 0.387 4.856 4.470 -0.000 0.000 0.271 253 S C 0.825 175.421 174.600 -0.007 0.000 1.260 253 S CA -0.046 58.150 58.200 -0.007 0.000 1.010 253 S CB 0.894 64.079 63.200 -0.025 0.000 0.965 253 S HN 0.871 nan 8.310 nan 0.000 0.534 254 T N 1.620 116.165 114.554 -0.013 0.000 3.035 254 T HA 0.118 4.467 4.350 -0.000 0.000 0.268 254 T C 0.498 175.190 174.700 -0.013 0.000 1.109 254 T CA 1.357 63.450 62.100 -0.012 0.000 1.119 254 T CB -1.224 67.635 68.868 -0.015 0.000 0.900 254 T HN 0.981 nan 8.240 nan 0.000 0.503 255 T N 0.000 114.542 114.554 -0.020 0.000 3.816 255 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 255 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 255 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 255 T HN 0.000 nan 8.240 nan 0.000 0.658