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 1h51_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKLFTPLKVG AVTAPNRVFM APLTRLRSIE PGDIPTPLMG EYYRQRASAG DATA SEQUENCE LIISEATQIS AQAKGYAGAP GLHSPEQIAA WKKITAGVHA EDGRIAVQLW DATA SEQUENCE HTGRISHSSI QPGGQAPVSA SALNANTRTS LRDENGNAIR VDTTTPRALE DATA SEQUENCE LDEIPGIVND FRQAVANARE AGFDLVELHS AHGYLLHQFL SPSSNQRTDQ DATA SEQUENCE YGGSVENRAR LVLEVVDAVC NEWSADRIGI RVSPIGTFQN VDNGPNEEAD DATA SEQUENCE ALYLIEELAK RGIAYLHMSE TDLAGGKPYS EAFRQKVRER FHGVIIGAGA DATA SEQUENCE YTAEKAEDLI GKGLIDAVAF GRDYIANPDL VARLQKKAEL NPQRPESFYG DATA SEQUENCE GGAEGYTDYP SL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.625 176.600 0.041 0.000 1.382 3 E CA 0.000 56.441 56.400 0.069 0.000 0.976 3 E CB 0.000 29.805 29.700 0.175 0.000 0.812 4 K N 1.745 122.125 120.400 -0.035 0.000 2.481 4 K HA 0.286 4.602 4.320 -0.007 0.000 0.210 4 K C 1.513 178.011 176.600 -0.170 0.000 1.161 4 K CA -0.089 56.161 56.287 -0.062 0.000 1.023 4 K CB 0.706 33.172 32.500 -0.057 0.000 0.971 4 K HN 0.344 nan 8.250 nan 0.000 0.577 5 L N 0.484 121.493 121.223 -0.357 0.000 2.265 5 L HA -0.072 4.264 4.340 -0.007 0.000 0.215 5 L C 0.569 176.996 176.870 -0.738 0.000 1.117 5 L CA 1.352 55.810 54.840 -0.636 0.000 0.782 5 L CB -0.069 41.424 42.059 -0.944 0.000 0.914 5 L HN 0.130 nan 8.230 nan 0.000 0.441 6 F N -1.097 118.863 119.950 0.016 0.000 2.837 6 F HA 0.161 4.683 4.527 -0.007 0.000 0.298 6 F C 0.975 176.787 175.800 0.019 0.000 1.161 6 F CA -0.711 57.303 58.000 0.022 0.000 1.353 6 F CB -0.404 38.607 39.000 0.018 0.000 0.951 6 F HN -0.136 nan 8.300 nan 0.000 0.508 7 T N -2.365 112.232 114.554 0.071 0.000 2.888 7 T HA 0.601 4.947 4.350 -0.007 0.000 0.284 7 T C -2.882 171.842 174.700 0.040 0.000 1.017 7 T CA -2.844 59.290 62.100 0.056 0.000 1.022 7 T CB 2.396 71.279 68.868 0.024 0.000 1.013 7 T HN -0.265 nan 8.240 nan 0.000 0.465 8 P HA 0.422 nan 4.420 nan 0.000 0.269 8 P C -1.121 176.197 177.300 0.030 0.000 1.217 8 P CA -0.559 62.567 63.100 0.044 0.000 0.783 8 P CB 0.339 32.060 31.700 0.037 0.000 0.898 9 L N 1.100 122.350 121.223 0.044 0.000 2.543 9 L HA 0.455 4.791 4.340 -0.007 0.000 0.265 9 L C -0.878 176.021 176.870 0.048 0.000 0.945 9 L CA -0.956 53.907 54.840 0.039 0.000 0.869 9 L CB 1.926 44.010 42.059 0.042 0.000 1.294 9 L HN 0.013 nan 8.230 nan 0.000 0.405 10 K N 3.680 124.097 120.400 0.028 0.000 2.349 10 K HA 0.534 4.850 4.320 -0.007 0.000 0.289 10 K C -1.393 175.229 176.600 0.037 0.000 1.064 10 K CA -0.040 56.260 56.287 0.022 0.000 0.947 10 K CB 0.663 33.166 32.500 0.006 0.000 1.007 10 K HN 0.404 nan 8.250 nan 0.000 0.478 11 V N 5.901 125.839 119.914 0.040 0.000 2.266 11 V HA 0.451 4.566 4.120 -0.007 0.000 0.271 11 V C 0.988 177.106 176.094 0.040 0.000 1.032 11 V CA 0.018 62.359 62.300 0.068 0.000 0.806 11 V CB -0.075 31.788 31.823 0.067 0.000 1.052 11 V HN 1.068 nan 8.190 nan 0.000 0.449 12 G N 4.741 113.557 108.800 0.027 0.000 2.591 12 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.298 12 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.298 12 G C 1.086 175.954 174.900 -0.053 0.000 1.195 12 G CA 0.554 45.638 45.100 -0.028 0.000 0.989 12 G HN 1.414 nan 8.290 nan 0.000 0.551 13 A N -0.163 122.601 122.820 -0.093 0.000 2.206 13 A HA 0.523 4.839 4.320 -0.007 0.000 0.211 13 A C 1.334 178.886 177.584 -0.054 0.000 1.158 13 A CA 2.456 54.442 52.037 -0.085 0.000 0.761 13 A CB -0.767 18.155 19.000 -0.131 0.000 0.801 13 A HN 2.247 nan 8.150 nan 0.000 0.473 14 V N -4.922 114.965 119.914 -0.044 0.000 3.126 14 V HA 0.795 4.910 4.120 -0.007 0.000 0.314 14 V C -0.522 175.561 176.094 -0.018 0.000 1.138 14 V CA -0.624 61.657 62.300 -0.032 0.000 1.034 14 V CB 1.620 33.422 31.823 -0.036 0.000 1.075 14 V HN -0.043 nan 8.190 nan 0.000 0.442 15 T N 2.187 116.734 114.554 -0.013 0.000 2.815 15 T HA 0.768 5.114 4.350 -0.007 0.000 0.289 15 T C -0.024 174.682 174.700 0.009 0.000 1.000 15 T CA 0.158 62.260 62.100 0.003 0.000 0.958 15 T CB 1.081 69.952 68.868 0.005 0.000 0.944 15 T HN 1.331 nan 8.240 nan 0.000 0.442 16 A N 5.130 127.969 122.820 0.030 0.000 2.363 16 A HA 0.589 4.905 4.320 -0.007 0.000 0.270 16 A C -1.249 176.383 177.584 0.080 0.000 1.121 16 A CA -1.484 50.584 52.037 0.052 0.000 0.800 16 A CB 0.400 19.480 19.000 0.134 0.000 1.052 16 A HN 0.542 nan 8.150 nan 0.000 0.493 17 P HA 0.005 nan 4.420 nan 0.000 0.240 17 P C -0.392 176.979 177.300 0.118 0.000 1.190 17 P CA 0.746 63.898 63.100 0.085 0.000 0.781 17 P CB -0.084 31.661 31.700 0.075 0.000 0.931 18 N N -1.648 117.141 118.700 0.149 0.000 2.934 18 N HA 0.292 5.028 4.740 -0.007 0.000 0.253 18 N C -0.327 175.266 175.510 0.139 0.000 1.466 18 N CA -0.971 52.165 53.050 0.142 0.000 0.858 18 N CB 0.500 39.119 38.487 0.220 0.000 1.459 18 N HN -0.415 nan 8.380 nan 0.000 0.532 19 R N -0.436 120.039 120.500 -0.041 0.000 2.552 19 R HA 0.364 4.700 4.340 -0.007 0.000 0.314 19 R C -0.660 175.434 176.300 -0.342 0.000 1.041 19 R CA -0.227 55.704 56.100 -0.281 0.000 1.076 19 R CB 0.329 30.413 30.300 -0.360 0.000 1.290 19 R HN 0.349 nan 8.270 nan 0.000 0.563 20 V N 2.879 122.817 119.914 0.041 0.000 2.304 20 V HA 0.266 4.382 4.120 -0.007 0.000 0.262 20 V C -0.442 175.959 176.094 0.512 0.000 1.061 20 V CA -0.395 62.048 62.300 0.239 0.000 0.872 20 V CB 0.041 32.051 31.823 0.312 0.000 1.077 20 V HN 0.065 nan 8.190 nan 0.000 0.480 21 F N 3.477 123.449 119.950 0.036 0.000 2.399 21 F HA 0.558 5.081 4.527 -0.007 0.000 0.328 21 F C 0.370 176.169 175.800 -0.002 0.000 1.084 21 F CA -2.027 55.935 58.000 -0.063 0.000 1.053 21 F CB 1.620 40.467 39.000 -0.255 0.000 1.209 21 F HN 0.339 nan 8.300 nan 0.000 0.502 22 M N 2.510 122.052 119.600 -0.096 0.000 2.080 22 M HA 0.591 5.067 4.480 -0.007 0.000 0.350 22 M C -0.383 175.873 176.300 -0.073 0.000 1.173 22 M CA -0.451 54.645 55.300 -0.339 0.000 1.052 22 M CB 0.666 32.747 32.600 -0.865 0.000 1.577 22 M HN 0.672 nan 8.290 nan 0.000 0.455 23 A N 7.426 130.282 122.820 0.061 0.000 2.425 23 A HA 0.518 4.834 4.320 -0.007 0.000 0.242 23 A C -2.468 175.149 177.584 0.054 0.000 1.077 23 A CA -1.194 50.901 52.037 0.095 0.000 0.781 23 A CB -0.575 18.501 19.000 0.126 0.000 1.020 23 A HN 0.648 nan 8.150 nan 0.000 0.494 24 P HA 0.264 nan 4.420 nan 0.000 0.271 24 P C -1.193 176.112 177.300 0.007 0.000 1.226 24 P CA 0.513 63.605 63.100 -0.014 0.000 0.765 24 P CB 0.346 31.973 31.700 -0.122 0.000 0.835 25 L N 3.190 124.438 121.223 0.043 0.000 2.415 25 L HA 0.273 4.609 4.340 -0.007 0.000 0.268 25 L C 0.518 177.406 176.870 0.030 0.000 0.984 25 L CA -0.429 54.428 54.840 0.029 0.000 0.853 25 L CB 1.718 43.794 42.059 0.028 0.000 1.215 25 L HN 0.191 nan 8.230 nan 0.000 0.419 26 T N 3.059 117.620 114.554 0.011 0.000 2.853 26 T HA 0.161 4.507 4.350 -0.007 0.000 0.298 26 T C 0.997 175.754 174.700 0.095 0.000 0.978 26 T CA -0.130 61.996 62.100 0.043 0.000 1.152 26 T CB 0.549 69.444 68.868 0.046 0.000 0.914 26 T HN 0.431 nan 8.240 nan 0.000 0.539 27 R N 2.059 122.596 120.500 0.061 0.000 2.487 27 R HA 0.246 4.582 4.340 -0.007 0.000 0.272 27 R C 0.671 176.986 176.300 0.025 0.000 0.928 27 R CA -0.221 55.870 56.100 -0.015 0.000 1.077 27 R CB -0.337 29.853 30.300 -0.183 0.000 1.265 27 R HN 0.708 nan 8.270 nan 0.000 0.537 28 L N 1.734 123.008 121.223 0.085 0.000 3.762 28 L HA -0.286 4.050 4.340 -0.007 0.000 0.460 28 L C 0.353 177.210 176.870 -0.022 0.000 1.255 28 L CA 0.650 55.541 54.840 0.085 0.000 0.783 28 L CB -1.175 40.991 42.059 0.179 0.000 1.600 28 L HN 0.146 nan 8.230 nan 0.000 0.862 29 R N -1.335 119.090 120.500 -0.125 0.000 2.577 29 R HA 0.251 4.587 4.340 -0.007 0.000 0.344 29 R C 0.676 176.898 176.300 -0.129 0.000 1.037 29 R CA -0.198 55.782 56.100 -0.200 0.000 1.102 29 R CB 0.862 30.875 30.300 -0.478 0.000 1.313 29 R HN 0.257 nan 8.270 nan 0.000 0.561 30 S N 0.860 116.521 115.700 -0.065 0.000 2.600 30 S HA 0.269 4.735 4.470 -0.007 0.000 0.265 30 S C 0.532 175.108 174.600 -0.041 0.000 1.325 30 S CA -0.319 57.848 58.200 -0.056 0.000 1.002 30 S CB 1.033 64.220 63.200 -0.021 0.000 0.921 30 S HN 0.133 nan 8.310 nan 0.000 0.554 31 I N 1.761 122.302 120.570 -0.048 0.000 2.474 31 I HA 0.192 4.358 4.170 -0.007 0.000 0.287 31 I C 0.460 176.570 176.117 -0.013 0.000 1.048 31 I CA 0.267 61.548 61.300 -0.032 0.000 1.383 31 I CB 0.611 38.587 38.000 -0.040 0.000 1.412 31 I HN 0.571 nan 8.210 nan 0.000 0.531 32 E N 6.756 126.955 120.200 -0.003 0.000 2.248 32 E HA 0.421 4.767 4.350 -0.007 0.000 0.267 32 E C -2.197 174.406 176.600 0.005 0.000 0.877 32 E CA -1.709 54.696 56.400 0.009 0.000 0.759 32 E CB 1.688 31.399 29.700 0.019 0.000 1.182 32 E HN 0.448 nan 8.360 nan 0.000 0.418 33 P HA 0.232 nan 4.420 nan 0.000 0.274 33 P C 0.467 177.774 177.300 0.012 0.000 1.237 33 P CA -0.025 63.084 63.100 0.016 0.000 0.793 33 P CB 1.056 32.766 31.700 0.016 0.000 0.977 34 G N 0.502 109.316 108.800 0.024 0.000 2.238 34 G HA2 -0.201 3.755 3.960 -0.007 0.000 0.217 34 G HA3 -0.201 3.755 3.960 -0.007 0.000 0.217 34 G C 0.032 174.936 174.900 0.007 0.000 0.996 34 G CA 0.118 45.227 45.100 0.015 0.000 0.632 34 G HN 0.600 nan 8.290 nan 0.000 0.503 35 D N 0.073 120.486 120.400 0.022 0.000 2.697 35 D HA -0.177 4.459 4.640 -0.007 0.000 0.235 35 D C 0.604 176.889 176.300 -0.025 0.000 1.167 35 D CA 1.611 55.630 54.000 0.032 0.000 0.656 35 D CB -1.508 39.348 40.800 0.093 0.000 1.025 35 D HN 0.780 nan 8.370 nan 0.000 0.419 36 I N -0.262 120.270 120.570 -0.062 0.000 2.353 36 I HA 0.253 4.418 4.170 -0.007 0.000 0.293 36 I C -1.985 174.013 176.117 -0.198 0.000 0.992 36 I CA -2.050 59.172 61.300 -0.130 0.000 1.268 36 I CB 1.153 39.094 38.000 -0.099 0.000 1.387 36 I HN -0.336 nan 8.210 nan 0.000 0.478 37 P HA 0.069 nan 4.420 nan 0.000 0.269 37 P C -0.396 176.752 177.300 -0.255 0.000 1.209 37 P CA -0.040 62.779 63.100 -0.469 0.000 0.776 37 P CB 0.624 31.715 31.700 -1.016 0.000 0.876 38 T N -0.748 113.712 114.554 -0.157 0.000 2.940 38 T HA 0.461 4.807 4.350 -0.007 0.000 0.288 38 T C -2.180 172.507 174.700 -0.023 0.000 1.045 38 T CA -2.279 59.776 62.100 -0.075 0.000 1.018 38 T CB 1.168 70.008 68.868 -0.045 0.000 1.151 38 T HN 0.043 nan 8.240 nan 0.000 0.529 39 P HA -0.006 nan 4.420 nan 0.000 0.218 39 P C 1.633 178.972 177.300 0.065 0.000 1.149 39 P CA 0.251 63.365 63.100 0.024 0.000 0.817 39 P CB -0.008 31.702 31.700 0.016 0.000 0.785 40 L N -1.421 119.849 121.223 0.078 0.000 2.046 40 L HA -0.121 4.215 4.340 -0.007 0.000 0.208 40 L C 2.233 179.246 176.870 0.238 0.000 1.077 40 L CA 1.936 56.864 54.840 0.146 0.000 0.747 40 L CB -0.976 41.173 42.059 0.149 0.000 0.896 40 L HN -0.098 nan 8.230 nan 0.000 0.432 41 M N -1.226 118.509 119.600 0.225 0.000 2.175 41 M HA -0.091 4.385 4.480 -0.007 0.000 0.264 41 M C 2.130 178.612 176.300 0.305 0.000 1.063 41 M CA 1.583 57.054 55.300 0.285 0.000 1.119 41 M CB -0.915 31.799 32.600 0.189 0.000 1.377 41 M HN 0.431 nan 8.290 nan 0.000 0.415 42 G N -0.068 108.863 108.800 0.219 0.000 2.418 42 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.217 42 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.217 42 G C 1.344 176.347 174.900 0.171 0.000 1.158 42 G CA 1.075 46.303 45.100 0.215 0.000 0.771 42 G HN 0.561 nan 8.290 nan 0.000 0.545 43 E N -0.643 119.629 120.200 0.119 0.000 2.072 43 E HA -0.203 4.143 4.350 -0.007 0.000 0.191 43 E C 2.068 178.690 176.600 0.037 0.000 0.985 43 E CA 0.882 57.324 56.400 0.070 0.000 0.801 43 E CB -0.359 29.378 29.700 0.060 0.000 0.750 43 E HN 0.506 nan 8.360 nan 0.000 0.452 44 Y N 0.119 120.305 120.300 -0.189 0.000 2.128 44 Y HA -0.310 4.236 4.550 -0.007 0.000 0.284 44 Y C 1.710 177.436 175.900 -0.291 0.000 1.154 44 Y CA 2.103 59.941 58.100 -0.436 0.000 1.149 44 Y CB -0.528 37.357 38.460 -0.958 0.000 0.976 44 Y HN 0.124 nan 8.280 nan 0.000 0.505 45 Y N 0.091 120.346 120.300 -0.075 0.000 2.263 45 Y HA -0.112 4.433 4.550 -0.008 0.000 0.292 45 Y C 2.818 178.628 175.900 -0.149 0.000 1.130 45 Y CA 1.685 59.682 58.100 -0.171 0.000 1.179 45 Y CB -0.701 37.778 38.460 0.031 0.000 0.998 45 Y HN 0.076 nan 8.280 nan 0.000 0.532 46 R N 0.482 121.026 120.500 0.073 0.000 2.096 46 R HA -0.199 4.137 4.340 -0.007 0.000 0.235 46 R C 1.972 178.263 176.300 -0.015 0.000 1.127 46 R CA 1.709 57.823 56.100 0.024 0.000 0.968 46 R CB -0.169 30.149 30.300 0.030 0.000 0.861 46 R HN 0.420 nan 8.270 nan 0.000 0.440 47 Q N -0.438 119.331 119.800 -0.051 0.000 2.226 47 Q HA -0.133 4.202 4.340 -0.007 0.000 0.204 47 Q C 1.203 177.173 176.000 -0.050 0.000 0.975 47 Q CA 1.245 57.016 55.803 -0.052 0.000 0.866 47 Q CB 0.136 28.831 28.738 -0.073 0.000 0.915 47 Q HN 0.288 nan 8.270 nan 0.000 0.440 48 R N -0.509 119.933 120.500 -0.097 0.000 2.507 48 R HA 0.255 4.591 4.340 -0.007 0.000 0.298 48 R C 1.310 177.589 176.300 -0.035 0.000 0.999 48 R CA 0.134 56.203 56.100 -0.052 0.000 1.082 48 R CB 0.453 30.626 30.300 -0.211 0.000 1.246 48 R HN 0.078 nan 8.270 nan 0.000 0.553 49 A N 0.900 123.709 122.820 -0.018 0.000 2.225 49 A HA -0.129 4.187 4.320 -0.007 0.000 0.215 49 A C 1.959 179.553 177.584 0.015 0.000 1.164 49 A CA 1.500 53.529 52.037 -0.012 0.000 0.710 49 A CB -0.241 18.758 19.000 -0.003 0.000 0.780 49 A HN 0.358 nan 8.150 nan 0.000 0.473 50 S N -0.435 115.295 115.700 0.051 0.000 2.562 50 S HA 0.450 4.916 4.470 -0.007 0.000 0.221 50 S C 1.005 175.677 174.600 0.121 0.000 0.975 50 S CA 0.283 58.530 58.200 0.079 0.000 0.918 50 S CB -0.630 62.620 63.200 0.083 0.000 0.772 50 S HN 0.860 nan 8.310 nan 0.000 0.531 51 A N 1.236 124.127 122.820 0.117 0.000 2.520 51 A HA 0.551 4.866 4.320 -0.007 0.000 0.235 51 A C 1.634 179.263 177.584 0.076 0.000 1.065 51 A CA 0.098 52.223 52.037 0.147 0.000 0.764 51 A CB -0.477 18.466 19.000 -0.096 0.000 1.002 51 A HN 0.423 nan 8.150 nan 0.000 0.502 52 G N 0.180 109.091 108.800 0.184 0.000 2.469 52 G HA2 0.140 4.096 3.960 -0.007 0.000 0.219 52 G HA3 0.140 4.096 3.960 -0.007 0.000 0.219 52 G C 0.322 175.076 174.900 -0.242 0.000 1.150 52 G CA 1.689 46.879 45.100 0.151 0.000 0.763 52 G HN 1.201 nan 8.290 nan 0.000 0.561 53 L N -0.766 120.125 121.223 -0.553 0.000 2.565 53 L HA 0.554 4.890 4.340 -0.007 0.000 0.261 53 L C -1.372 175.198 176.870 -0.500 0.000 0.932 53 L CA -0.730 53.673 54.840 -0.728 0.000 0.878 53 L CB 1.901 43.112 42.059 -1.414 0.000 1.333 53 L HN 0.008 nan 8.230 nan 0.000 0.409 54 I N 5.593 125.969 120.570 -0.323 0.000 2.331 54 I HA 0.419 4.585 4.170 -0.007 0.000 0.292 54 I C -0.485 175.513 176.117 -0.198 0.000 0.998 54 I CA -0.391 60.760 61.300 -0.248 0.000 1.267 54 I CB 1.368 39.270 38.000 -0.164 0.000 1.386 54 I HN 0.490 nan 8.210 nan 0.000 0.476 55 I N 5.833 126.313 120.570 -0.149 0.000 2.339 55 I HA 0.176 4.342 4.170 -0.007 0.000 0.290 55 I C 0.674 176.763 176.117 -0.046 0.000 0.994 55 I CA -0.335 60.904 61.300 -0.101 0.000 1.191 55 I CB 1.649 39.622 38.000 -0.045 0.000 1.343 55 I HN 0.625 nan 8.210 nan 0.000 0.458 56 S N 5.376 121.013 115.700 -0.106 0.000 2.589 56 S HA 0.138 4.603 4.470 -0.007 0.000 0.265 56 S C 0.205 174.823 174.600 0.030 0.000 1.342 56 S CA -0.730 57.465 58.200 -0.008 0.000 1.005 56 S CB 0.614 63.669 63.200 -0.243 0.000 0.909 56 S HN 0.675 nan 8.310 nan 0.000 0.555 57 E N 0.840 121.168 120.200 0.214 0.000 2.418 57 E HA 0.332 4.678 4.350 -0.007 0.000 0.261 57 E C 0.221 176.709 176.600 -0.186 0.000 1.070 57 E CA -0.432 55.998 56.400 0.051 0.000 0.931 57 E CB 0.208 30.010 29.700 0.171 0.000 0.954 57 E HN 0.830 nan 8.360 nan 0.000 0.439 58 A N 2.822 125.338 122.820 -0.507 0.000 2.546 58 A HA 0.159 4.475 4.320 -0.007 0.000 0.243 58 A C -0.148 176.954 177.584 -0.804 0.000 1.063 58 A CA 0.216 51.640 52.037 -1.022 0.000 0.757 58 A CB 0.006 17.654 19.000 -2.253 0.000 0.991 58 A HN 0.585 nan 8.150 nan 0.000 0.503 59 T N 3.243 117.497 114.554 -0.500 0.000 2.861 59 T HA 0.423 4.768 4.350 -0.007 0.000 0.287 59 T C -0.357 174.516 174.700 0.289 0.000 1.003 59 T CA -0.362 61.743 62.100 0.008 0.000 0.977 59 T CB 1.324 70.191 68.868 -0.002 0.000 0.996 59 T HN 0.705 nan 8.240 nan 0.000 0.448 60 Q N 1.853 121.936 119.800 0.473 0.000 2.330 60 Q HA 0.213 4.548 4.340 -0.007 0.000 0.279 60 Q C 1.486 177.638 176.000 0.253 0.000 1.024 60 Q CA 0.018 56.055 55.803 0.391 0.000 0.900 60 Q CB 0.347 29.271 28.738 0.310 0.000 1.221 60 Q HN 0.765 nan 8.270 nan 0.000 0.396 61 I N -1.593 119.015 120.570 0.063 0.000 3.226 61 I HA 0.140 4.305 4.170 -0.007 0.000 0.277 61 I C 0.260 176.351 176.117 -0.043 0.000 1.243 61 I CA 0.028 61.303 61.300 -0.040 0.000 1.459 61 I CB 0.164 37.952 38.000 -0.354 0.000 1.093 61 I HN 0.441 nan 8.210 nan 0.000 0.453 62 S N -0.492 115.115 115.700 -0.155 0.000 2.636 62 S HA 0.698 5.164 4.470 -0.007 0.000 0.268 62 S C 0.440 174.647 174.600 -0.654 0.000 1.159 62 S CA -0.322 57.587 58.200 -0.484 0.000 0.815 62 S CB 1.432 64.449 63.200 -0.305 0.000 1.130 62 S HN 0.091 nan 8.310 nan 0.000 0.471 63 A N 0.481 122.824 122.820 -0.795 0.000 1.930 63 A HA -0.047 4.268 4.320 -0.007 0.000 0.217 63 A C 2.054 179.492 177.584 -0.243 0.000 1.175 63 A CA 1.748 53.552 52.037 -0.389 0.000 0.627 63 A CB -1.047 17.810 19.000 -0.238 0.000 0.815 63 A HN 0.872 nan 8.150 nan 0.000 0.443 64 Q N -0.483 119.163 119.800 -0.256 0.000 2.226 64 Q HA -0.094 4.242 4.340 -0.007 0.000 0.204 64 Q C 1.994 177.727 176.000 -0.445 0.000 0.975 64 Q CA 1.153 56.830 55.803 -0.211 0.000 0.866 64 Q CB -0.279 28.410 28.738 -0.082 0.000 0.915 64 Q HN 0.620 nan 8.270 nan 0.000 0.440 65 A N 1.004 123.422 122.820 -0.670 0.000 2.121 65 A HA -0.084 4.232 4.320 -0.007 0.000 0.218 65 A C 1.075 178.309 177.584 -0.582 0.000 1.154 65 A CA 0.348 51.765 52.037 -1.033 0.000 0.679 65 A CB -0.259 18.335 19.000 -0.677 0.000 0.795 65 A HN 0.241 nan 8.150 nan 0.000 0.458 66 K N -0.077 120.140 120.400 -0.305 0.000 2.451 66 K HA 0.238 4.554 4.320 -0.007 0.000 0.280 66 K C 0.869 177.368 176.600 -0.168 0.000 1.020 66 K CA 0.602 56.798 56.287 -0.150 0.000 1.008 66 K CB 0.301 32.789 32.500 -0.020 0.000 0.917 66 K HN 0.166 nan 8.250 nan 0.000 0.478 67 G N 3.323 112.040 108.800 -0.139 0.000 3.040 67 G HA2 0.087 4.043 3.960 -0.007 0.000 0.214 67 G HA3 0.087 4.043 3.960 -0.007 0.000 0.214 67 G C -0.946 173.814 174.900 -0.232 0.000 1.093 67 G CA -0.010 44.977 45.100 -0.188 0.000 0.931 67 G HN 0.520 nan 8.290 nan 0.000 0.632 68 Y N 0.813 121.110 120.300 -0.004 0.000 2.391 68 Y HA 0.679 5.225 4.550 -0.006 0.000 0.341 68 Y C 0.318 176.263 175.900 0.074 0.000 0.965 68 Y CA -1.559 56.579 58.100 0.064 0.000 1.067 68 Y CB 1.973 40.527 38.460 0.155 0.000 1.199 68 Y HN 0.126 nan 8.280 nan 0.000 0.450 69 A N 1.672 124.593 122.820 0.168 0.000 2.454 69 A HA 0.492 4.808 4.320 -0.007 0.000 0.260 69 A C 1.245 178.914 177.584 0.142 0.000 1.106 69 A CA 0.864 52.971 52.037 0.117 0.000 0.780 69 A CB -0.756 18.278 19.000 0.057 0.000 1.044 69 A HN 1.573 nan 8.150 nan 0.000 0.498 70 G N 0.905 109.777 108.800 0.121 0.000 2.218 70 G HA2 0.180 4.135 3.960 -0.007 0.000 0.216 70 G HA3 0.180 4.135 3.960 -0.007 0.000 0.216 70 G C 0.539 175.514 174.900 0.126 0.000 0.994 70 G CA 0.149 45.307 45.100 0.097 0.000 0.637 70 G HN 2.097 nan 8.290 nan 0.000 0.505 71 A N 2.042 124.986 122.820 0.207 0.000 2.401 71 A HA 0.722 5.037 4.320 -0.007 0.000 0.259 71 A C -1.368 176.355 177.584 0.232 0.000 1.103 71 A CA -0.666 51.525 52.037 0.256 0.000 0.789 71 A CB 0.673 19.941 19.000 0.446 0.000 1.035 71 A HN 0.266 nan 8.150 nan 0.000 0.491 72 P HA 0.433 nan 4.420 nan 0.000 0.278 72 P C 0.089 177.581 177.300 0.320 0.000 1.258 72 P CA 0.008 63.241 63.100 0.223 0.000 0.811 72 P CB 1.552 33.385 31.700 0.221 0.000 1.063 73 G N 0.108 109.061 108.800 0.255 0.000 2.685 73 G HA2 0.542 4.498 3.960 -0.007 0.000 0.298 73 G HA3 0.542 4.498 3.960 -0.007 0.000 0.298 73 G C -1.386 173.668 174.900 0.257 0.000 1.277 73 G CA -0.572 44.664 45.100 0.228 0.000 0.986 73 G HN 0.489 nan 8.290 nan 0.000 0.487 74 L N 0.035 121.361 121.223 0.171 0.000 2.980 74 L HA 0.411 4.747 4.340 -0.007 0.000 0.314 74 L C 0.516 177.454 176.870 0.113 0.000 1.303 74 L CA -0.569 54.374 54.840 0.171 0.000 0.785 74 L CB -0.441 41.663 42.059 0.076 0.000 1.190 74 L HN 0.807 nan 8.230 nan 0.000 0.567 75 H N -3.070 116.069 119.070 0.114 0.000 3.457 75 H HA 0.527 5.082 4.556 -0.003 0.000 0.255 75 H C 0.625 175.988 175.328 0.059 0.000 1.082 75 H CA 0.330 56.416 56.048 0.063 0.000 1.189 75 H CB -0.022 29.759 29.762 0.032 0.000 1.511 75 H HN 0.235 nan 8.280 nan 0.000 0.527 76 S N 0.073 115.696 115.700 -0.129 0.000 2.690 76 S HA 0.363 4.829 4.470 -0.007 0.000 0.291 76 S C -1.861 172.740 174.600 0.003 0.000 1.138 76 S CA -1.472 56.722 58.200 -0.011 0.000 1.013 76 S CB 2.552 65.720 63.200 -0.054 0.000 1.053 76 S HN -0.094 nan 8.310 nan 0.000 0.539 77 P HA -0.029 nan 4.420 nan 0.000 0.216 77 P C 0.921 178.228 177.300 0.012 0.000 1.153 77 P CA 1.141 64.253 63.100 0.020 0.000 0.848 77 P CB 0.025 31.736 31.700 0.018 0.000 0.787 78 E N -0.464 119.734 120.200 -0.003 0.000 2.110 78 E HA -0.186 4.159 4.350 -0.007 0.000 0.193 78 E C 2.136 178.719 176.600 -0.028 0.000 0.988 78 E CA 1.227 57.617 56.400 -0.017 0.000 0.804 78 E CB -0.772 28.913 29.700 -0.024 0.000 0.745 78 E HN 0.384 nan 8.360 nan 0.000 0.458 79 Q N -0.100 119.683 119.800 -0.029 0.000 2.046 79 Q HA -0.051 4.285 4.340 -0.007 0.000 0.200 79 Q C 2.252 178.328 176.000 0.126 0.000 0.975 79 Q CA 1.071 56.868 55.803 -0.010 0.000 0.836 79 Q CB -0.121 28.609 28.738 -0.013 0.000 0.896 79 Q HN 0.306 nan 8.270 nan 0.000 0.428 80 I N 0.677 121.331 120.570 0.140 0.000 2.208 80 I HA -0.307 3.859 4.170 -0.007 0.000 0.245 80 I C 2.400 178.591 176.117 0.124 0.000 1.097 80 I CA 1.021 62.427 61.300 0.176 0.000 1.363 80 I CB -0.425 37.635 38.000 0.099 0.000 1.051 80 I HN 0.192 nan 8.210 nan 0.000 0.413 81 A N 0.666 123.520 122.820 0.056 0.000 1.933 81 A HA -0.167 4.149 4.320 -0.007 0.000 0.218 81 A C 2.520 180.112 177.584 0.013 0.000 1.175 81 A CA 1.927 53.979 52.037 0.026 0.000 0.628 81 A CB -0.750 18.253 19.000 0.005 0.000 0.814 81 A HN 0.451 nan 8.150 nan 0.000 0.444 82 A N -1.600 121.208 122.820 -0.019 0.000 1.897 82 A HA -0.106 4.210 4.320 -0.007 0.000 0.215 82 A C 2.013 179.562 177.584 -0.059 0.000 1.181 82 A CA 1.143 53.126 52.037 -0.091 0.000 0.620 82 A CB -0.887 17.989 19.000 -0.206 0.000 0.821 82 A HN 0.744 nan 8.150 nan 0.000 0.443 83 W N 0.220 121.513 121.300 -0.012 0.000 2.374 83 W HA -0.089 4.566 4.660 -0.009 0.000 0.288 83 W C 2.283 178.687 176.519 -0.191 0.000 1.218 83 W CA 1.229 58.539 57.345 -0.057 0.000 1.245 83 W CB 0.067 29.558 29.460 0.051 0.000 1.126 83 W HN 0.240 nan 8.180 nan 0.000 0.545 84 K N 0.469 120.924 120.400 0.091 0.000 2.097 84 K HA -0.179 4.137 4.320 -0.007 0.000 0.206 84 K C 1.788 178.370 176.600 -0.029 0.000 1.049 84 K CA 1.377 57.655 56.287 -0.015 0.000 0.933 84 K CB -0.182 32.319 32.500 0.002 0.000 0.717 84 K HN 0.149 nan 8.250 nan 0.000 0.442 85 K N 0.456 120.852 120.400 -0.006 0.000 2.103 85 K HA -0.040 4.276 4.320 -0.007 0.000 0.204 85 K C 2.079 178.670 176.600 -0.014 0.000 1.052 85 K CA 0.978 57.258 56.287 -0.011 0.000 0.945 85 K CB -0.029 32.465 32.500 -0.009 0.000 0.722 85 K HN 0.116 nan 8.250 nan 0.000 0.443 86 I N 1.466 122.040 120.570 0.007 0.000 2.202 86 I HA -0.258 3.908 4.170 -0.007 0.000 0.242 86 I C 2.688 178.748 176.117 -0.094 0.000 1.091 86 I CA 1.621 62.942 61.300 0.036 0.000 1.368 86 I CB -0.669 37.439 38.000 0.180 0.000 1.058 86 I HN 0.326 nan 8.210 nan 0.000 0.410 87 T N -0.821 113.592 114.554 -0.234 0.000 2.867 87 T HA -0.052 4.294 4.350 -0.007 0.000 0.268 87 T C 1.975 176.425 174.700 -0.417 0.000 1.057 87 T CA 0.918 62.729 62.100 -0.482 0.000 1.136 87 T CB -0.391 68.095 68.868 -0.637 0.000 0.874 87 T HN 0.319 nan 8.240 nan 0.000 0.466 88 A N 1.701 124.426 122.820 -0.159 0.000 1.933 88 A HA 0.277 4.593 4.320 -0.007 0.000 0.218 88 A C 2.692 180.257 177.584 -0.032 0.000 1.175 88 A CA 1.550 53.569 52.037 -0.031 0.000 0.628 88 A CB -1.539 17.460 19.000 -0.002 0.000 0.814 88 A HN 0.615 nan 8.150 nan 0.000 0.444 89 G N -0.595 108.174 108.800 -0.052 0.000 2.402 89 G HA2 -0.077 3.879 3.960 -0.007 0.000 0.216 89 G HA3 -0.077 3.879 3.960 -0.007 0.000 0.216 89 G C 1.493 176.371 174.900 -0.037 0.000 1.162 89 G CA 1.157 46.245 45.100 -0.020 0.000 0.777 89 G HN 0.298 nan 8.290 nan 0.000 0.539 90 V N 0.491 120.335 119.914 -0.116 0.000 2.343 90 V HA -0.209 3.907 4.120 -0.007 0.000 0.247 90 V C 2.403 178.458 176.094 -0.065 0.000 1.051 90 V CA 2.180 64.401 62.300 -0.131 0.000 1.036 90 V CB -0.815 30.851 31.823 -0.261 0.000 0.654 90 V HN 0.552 nan 8.190 nan 0.000 0.451 91 H N -0.242 118.809 119.070 -0.031 0.000 2.423 91 H HA 0.012 4.564 4.556 -0.007 0.000 0.297 91 H C 2.258 177.577 175.328 -0.015 0.000 1.075 91 H CA 0.878 56.910 56.048 -0.027 0.000 1.342 91 H CB -0.059 29.683 29.762 -0.034 0.000 1.395 91 H HN 0.466 nan 8.280 nan 0.000 0.530 92 A N 0.843 123.721 122.820 0.097 0.000 2.070 92 A HA -0.126 4.190 4.320 -0.007 0.000 0.220 92 A C 1.644 179.253 177.584 0.042 0.000 1.159 92 A CA 1.256 53.327 52.037 0.055 0.000 0.656 92 A CB 0.094 19.114 19.000 0.034 0.000 0.800 92 A HN 0.263 nan 8.150 nan 0.000 0.453 93 E N -0.654 119.571 120.200 0.041 0.000 2.465 93 E HA 0.094 4.439 4.350 -0.007 0.000 0.195 93 E C -0.363 176.259 176.600 0.037 0.000 1.028 93 E CA 0.274 56.692 56.400 0.030 0.000 0.899 93 E CB 0.015 29.727 29.700 0.020 0.000 1.032 93 E HN 0.484 nan 8.360 nan 0.000 0.468 94 D N -0.077 120.356 120.400 0.054 0.000 2.907 94 D HA -0.132 4.504 4.640 -0.007 0.000 0.226 94 D C 0.324 176.659 176.300 0.058 0.000 1.141 94 D CA 1.142 55.173 54.000 0.052 0.000 0.779 94 D CB -1.005 39.814 40.800 0.032 0.000 1.095 94 D HN 0.344 nan 8.370 nan 0.000 0.430 95 G N -0.486 108.361 108.800 0.077 0.000 2.613 95 G HA2 0.806 4.762 3.960 -0.007 0.000 0.303 95 G HA3 0.806 4.762 3.960 -0.007 0.000 0.303 95 G C -0.458 174.504 174.900 0.103 0.000 1.312 95 G CA -0.803 44.327 45.100 0.050 0.000 1.036 95 G HN 0.179 nan 8.290 nan 0.000 0.513 96 R N -1.204 119.307 120.500 0.019 0.000 2.686 96 R HA 0.625 4.961 4.340 -0.007 0.000 0.283 96 R C -1.240 175.028 176.300 -0.053 0.000 0.978 96 R CA -0.553 55.568 56.100 0.036 0.000 0.897 96 R CB 2.615 32.894 30.300 -0.034 0.000 1.192 96 R HN 0.467 nan 8.270 nan 0.000 0.457 97 I N 1.114 121.681 120.570 -0.005 0.000 2.656 97 I HA 0.701 4.867 4.170 -0.007 0.000 0.292 97 I C -1.352 174.826 176.117 0.101 0.000 1.144 97 I CA -0.588 60.692 61.300 -0.032 0.000 1.038 97 I CB 1.859 39.794 38.000 -0.108 0.000 1.244 97 I HN 0.809 nan 8.210 nan 0.000 0.420 98 A N 6.376 129.190 122.820 -0.010 0.000 2.340 98 A HA 0.694 5.010 4.320 -0.007 0.000 0.331 98 A C -1.325 176.069 177.584 -0.316 0.000 1.140 98 A CA -0.560 51.439 52.037 -0.064 0.000 0.801 98 A CB 1.810 20.785 19.000 -0.041 0.000 1.234 98 A HN 0.594 nan 8.150 nan 0.000 0.469 99 V N 2.502 121.988 119.914 -0.714 0.000 2.394 99 V HA 0.371 4.487 4.120 -0.007 0.000 0.282 99 V C 0.076 175.835 176.094 -0.559 0.000 1.031 99 V CA -0.417 61.234 62.300 -1.082 0.000 0.881 99 V CB 1.256 31.796 31.823 -2.138 0.000 0.982 99 V HN 0.968 nan 8.190 nan 0.000 0.451 100 Q N 5.837 125.387 119.800 -0.417 0.000 2.279 100 Q HA 0.477 4.813 4.340 -0.007 0.000 0.256 100 Q C -1.391 174.464 176.000 -0.241 0.000 0.937 100 Q CA -0.422 55.218 55.803 -0.272 0.000 0.933 100 Q CB 1.118 29.692 28.738 -0.273 0.000 1.189 100 Q HN 0.800 nan 8.270 nan 0.000 0.417 101 L N 5.730 126.913 121.223 -0.068 0.000 2.307 101 L HA 0.605 4.941 4.340 -0.007 0.000 0.284 101 L C -0.672 176.420 176.870 0.370 0.000 1.023 101 L CA -0.886 54.010 54.840 0.093 0.000 0.810 101 L CB 0.731 42.878 42.059 0.147 0.000 1.231 101 L HN 0.696 nan 8.230 nan 0.000 0.423 102 W N 2.463 123.841 121.300 0.130 0.000 3.032 102 W HA 0.532 5.191 4.660 -0.002 0.000 0.341 102 W C -1.625 174.922 176.519 0.047 0.000 1.202 102 W CA -1.105 56.337 57.345 0.162 0.000 1.132 102 W CB 0.613 30.087 29.460 0.024 0.000 1.465 102 W HN 0.414 nan 8.180 nan 0.000 0.576 103 H N 1.364 120.504 119.070 0.118 0.000 2.840 103 H HA 0.237 4.786 4.556 -0.011 0.000 0.340 103 H C 0.783 175.992 175.328 -0.198 0.000 1.004 103 H CA 0.375 56.337 56.048 -0.144 0.000 1.288 103 H CB 2.094 31.821 29.762 -0.058 0.000 1.607 103 H HN 0.587 nan 8.280 nan 0.000 0.522 104 T N 1.300 115.656 114.554 -0.329 0.000 3.035 104 T HA 0.147 4.493 4.350 -0.007 0.000 0.268 104 T C 1.413 176.235 174.700 0.204 0.000 1.109 104 T CA 0.732 62.727 62.100 -0.175 0.000 1.119 104 T CB -0.020 68.579 68.868 -0.449 0.000 0.900 104 T HN 0.847 nan 8.240 nan 0.000 0.503 105 G N 3.239 112.258 108.800 0.365 0.000 2.611 105 G HA2 -0.461 3.494 3.960 -0.007 0.000 0.301 105 G HA3 -0.461 3.494 3.960 -0.007 0.000 0.301 105 G C 0.870 175.836 174.900 0.109 0.000 1.233 105 G CA 0.822 46.054 45.100 0.220 0.000 0.993 105 G HN 0.849 nan 8.290 nan 0.000 0.553 106 R N 0.511 121.047 120.500 0.060 0.000 2.316 106 R HA 0.214 4.550 4.340 -0.007 0.000 0.202 106 R C 1.295 177.596 176.300 0.002 0.000 1.029 106 R CA 1.115 57.223 56.100 0.013 0.000 1.018 106 R CB -0.247 30.045 30.300 -0.013 0.000 0.888 106 R HN 0.481 nan 8.270 nan 0.000 0.471 107 I N 1.841 122.431 120.570 0.032 0.000 2.206 107 I HA 0.133 4.298 4.170 -0.007 0.000 0.292 107 I C -0.126 175.946 176.117 -0.074 0.000 1.156 107 I CA -0.228 61.080 61.300 0.013 0.000 1.356 107 I CB 0.382 38.458 38.000 0.126 0.000 1.494 107 I HN 0.178 nan 8.210 nan 0.000 0.601 108 S N 3.434 119.078 115.700 -0.093 0.000 2.703 108 S HA 0.524 4.990 4.470 -0.007 0.000 0.273 108 S C -1.649 172.936 174.600 -0.025 0.000 1.178 108 S CA -0.557 57.575 58.200 -0.114 0.000 0.838 108 S CB 1.624 64.774 63.200 -0.084 0.000 1.178 108 S HN 0.611 nan 8.310 nan 0.000 0.494 109 H N -0.209 118.790 119.070 -0.119 0.000 2.894 109 H HA 0.496 5.050 4.556 -0.003 0.000 0.367 109 H C 1.016 176.306 175.328 -0.063 0.000 1.144 109 H CA 0.181 56.177 56.048 -0.086 0.000 1.180 109 H CB 1.926 31.634 29.762 -0.090 0.000 1.758 109 H HN 0.545 nan 8.280 nan 0.000 0.541 110 S N 1.693 117.136 115.700 -0.429 0.000 2.400 110 S HA -0.232 4.234 4.470 -0.007 0.000 0.232 110 S C 1.998 176.554 174.600 -0.074 0.000 1.025 110 S CA 1.378 59.441 58.200 -0.229 0.000 0.993 110 S CB -0.625 62.416 63.200 -0.264 0.000 0.808 110 S HN 0.641 nan 8.310 nan 0.000 0.478 111 S N 2.487 118.231 115.700 0.073 0.000 2.500 111 S HA 0.013 4.479 4.470 -0.007 0.000 0.239 111 S C 1.601 176.257 174.600 0.094 0.000 0.989 111 S CA 0.812 59.105 58.200 0.155 0.000 0.951 111 S CB -1.029 62.340 63.200 0.282 0.000 0.759 111 S HN 0.910 nan 8.310 nan 0.000 0.523 112 I N -2.892 117.727 120.570 0.081 0.000 4.081 112 I HA 0.371 4.537 4.170 -0.007 0.000 0.333 112 I C 0.036 176.158 176.117 0.007 0.000 1.413 112 I CA -0.685 60.638 61.300 0.039 0.000 1.110 112 I CB 0.055 38.078 38.000 0.037 0.000 1.082 112 I HN 0.040 nan 8.210 nan 0.000 0.402 113 Q N 2.498 122.293 119.800 -0.008 0.000 2.221 113 Q HA 0.476 4.811 4.340 -0.007 0.000 0.242 113 Q C -2.395 173.590 176.000 -0.024 0.000 0.940 113 Q CA -1.721 54.064 55.803 -0.030 0.000 0.896 113 Q CB 1.076 29.789 28.738 -0.042 0.000 1.226 113 Q HN 0.051 nan 8.270 nan 0.000 0.463 114 P HA 0.033 nan 4.420 nan 0.000 0.267 114 P C 0.432 177.720 177.300 -0.020 0.000 1.205 114 P CA 0.822 63.907 63.100 -0.025 0.000 0.765 114 P CB 0.352 32.030 31.700 -0.036 0.000 0.828 115 G N 2.928 111.720 108.800 -0.013 0.000 2.189 115 G HA2 -0.212 3.744 3.960 -0.007 0.000 0.267 115 G HA3 -0.212 3.744 3.960 -0.007 0.000 0.267 115 G C 0.912 175.803 174.900 -0.015 0.000 0.975 115 G CA 0.564 45.656 45.100 -0.012 0.000 0.644 115 G HN 1.068 nan 8.290 nan 0.000 0.537 116 G N -1.561 107.229 108.800 -0.016 0.000 2.179 116 G HA2 -0.214 3.742 3.960 -0.007 0.000 0.257 116 G HA3 -0.214 3.742 3.960 -0.007 0.000 0.257 116 G C 0.390 175.266 174.900 -0.041 0.000 1.010 116 G CA 1.309 46.395 45.100 -0.022 0.000 0.736 116 G HN 1.035 nan 8.290 nan 0.000 0.513 117 Q N -0.352 119.424 119.800 -0.040 0.000 2.237 117 Q HA 0.697 5.033 4.340 -0.007 0.000 0.219 117 Q C 0.808 176.770 176.000 -0.063 0.000 0.999 117 Q CA 0.106 55.881 55.803 -0.047 0.000 0.959 117 Q CB 0.736 29.454 28.738 -0.033 0.000 1.173 117 Q HN 0.861 nan 8.270 nan 0.000 0.527 118 A N 2.594 125.377 122.820 -0.063 0.000 2.462 118 A HA 0.347 4.662 4.320 -0.007 0.000 0.243 118 A C -1.887 175.668 177.584 -0.047 0.000 1.076 118 A CA -0.796 51.199 52.037 -0.070 0.000 0.773 118 A CB -0.632 18.332 19.000 -0.061 0.000 1.010 118 A HN 0.414 nan 8.150 nan 0.000 0.493 119 P HA 0.318 nan 4.420 nan 0.000 0.274 119 P C -0.131 177.173 177.300 0.007 0.000 1.256 119 P CA -0.073 63.020 63.100 -0.012 0.000 0.795 119 P CB 0.760 32.449 31.700 -0.018 0.000 1.038 120 V N -2.615 117.328 119.914 0.049 0.000 2.975 120 V HA 0.887 5.003 4.120 -0.007 0.000 0.318 120 V C 0.001 176.109 176.094 0.023 0.000 1.077 120 V CA -0.483 61.834 62.300 0.029 0.000 1.000 120 V CB 1.106 32.946 31.823 0.029 0.000 1.066 120 V HN 0.833 nan 8.190 nan 0.000 0.452 121 S N 0.379 116.079 115.700 -0.000 0.000 2.724 121 S HA 0.718 5.184 4.470 -0.007 0.000 0.278 121 S C 0.850 175.388 174.600 -0.104 0.000 1.190 121 S CA 0.217 58.406 58.200 -0.017 0.000 0.860 121 S CB 0.958 64.127 63.200 -0.052 0.000 1.206 121 S HN 1.747 nan 8.310 nan 0.000 0.507 122 A N 0.759 123.356 122.820 -0.372 0.000 1.929 122 A HA 0.416 4.732 4.320 -0.007 0.000 0.216 122 A C 0.916 178.265 177.584 -0.391 0.000 1.176 122 A CA 1.358 52.885 52.037 -0.850 0.000 0.628 122 A CB -0.594 17.614 19.000 -1.320 0.000 0.816 122 A HN 0.678 nan 8.150 nan 0.000 0.444 123 S N -3.037 112.512 115.700 -0.251 0.000 2.697 123 S HA 0.626 5.092 4.470 -0.007 0.000 0.289 123 S C -0.323 174.216 174.600 -0.102 0.000 1.149 123 S CA -0.071 58.039 58.200 -0.150 0.000 0.850 123 S CB 1.809 64.927 63.200 -0.138 0.000 1.151 123 S HN 0.727 nan 8.310 nan 0.000 0.491 124 A N 1.796 124.571 122.820 -0.074 0.000 3.126 124 A HA 0.596 4.912 4.320 -0.007 0.000 0.268 124 A C -0.680 176.872 177.584 -0.053 0.000 1.605 124 A CA -0.154 51.850 52.037 -0.056 0.000 1.305 124 A CB -0.976 17.998 19.000 -0.045 0.000 1.160 124 A HN 0.573 nan 8.150 nan 0.000 0.609 125 L N 0.892 122.080 121.223 -0.059 0.000 2.381 125 L HA 0.337 4.673 4.340 -0.007 0.000 0.274 125 L C 0.065 176.907 176.870 -0.047 0.000 0.988 125 L CA -0.742 54.067 54.840 -0.052 0.000 0.824 125 L CB 1.924 43.947 42.059 -0.059 0.000 1.263 125 L HN 0.582 nan 8.230 nan 0.000 0.410 126 N N 1.132 119.809 118.700 -0.038 0.000 2.492 126 N HA 0.142 4.877 4.740 -0.007 0.000 0.260 126 N C 0.979 176.470 175.510 -0.032 0.000 1.215 126 N CA 0.470 53.500 53.050 -0.033 0.000 0.923 126 N CB 1.516 39.987 38.487 -0.027 0.000 1.092 126 N HN 0.772 nan 8.380 nan 0.000 0.448 127 A N 3.221 126.024 122.820 -0.029 0.000 2.121 127 A HA -0.085 4.231 4.320 -0.007 0.000 0.218 127 A C 0.458 178.030 177.584 -0.020 0.000 1.154 127 A CA 0.537 52.557 52.037 -0.029 0.000 0.679 127 A CB -0.347 18.637 19.000 -0.027 0.000 0.795 127 A HN 0.920 nan 8.150 nan 0.000 0.458 128 N N -0.623 118.068 118.700 -0.016 0.000 2.740 128 N HA -0.135 4.601 4.740 -0.007 0.000 0.248 128 N C 0.087 175.596 175.510 -0.002 0.000 1.062 128 N CA 1.490 54.534 53.050 -0.009 0.000 0.704 128 N CB -1.630 36.850 38.487 -0.011 0.000 0.968 128 N HN 0.648 nan 8.380 nan 0.000 0.547 129 T N -1.505 113.049 114.554 -0.000 0.000 2.590 129 T HA 0.691 5.037 4.350 -0.007 0.000 0.282 129 T C -0.801 173.901 174.700 0.004 0.000 0.989 129 T CA -0.526 61.580 62.100 0.009 0.000 1.091 129 T CB 1.464 70.344 68.868 0.019 0.000 1.460 129 T HN 0.181 nan 8.240 nan 0.000 0.499 130 R N 0.069 120.573 120.500 0.008 0.000 2.854 130 R HA 0.734 5.070 4.340 -0.007 0.000 0.271 130 R C -0.860 175.412 176.300 -0.046 0.000 0.994 130 R CA -0.705 55.385 56.100 -0.016 0.000 0.945 130 R CB 2.027 32.322 30.300 -0.008 0.000 1.194 130 R HN 0.625 nan 8.270 nan 0.000 0.476 131 T N -1.191 113.285 114.554 -0.130 0.000 2.773 131 T HA 0.472 4.818 4.350 -0.007 0.000 0.278 131 T C -1.046 173.529 174.700 -0.208 0.000 1.011 131 T CA -0.522 61.390 62.100 -0.314 0.000 1.014 131 T CB 1.588 70.113 68.868 -0.571 0.000 1.293 131 T HN 0.348 nan 8.240 nan 0.000 0.554 132 S N 0.892 116.469 115.700 -0.204 0.000 2.454 132 S HA 0.774 5.240 4.470 -0.007 0.000 0.306 132 S C -0.833 173.742 174.600 -0.041 0.000 1.100 132 S CA -0.746 57.430 58.200 -0.040 0.000 1.087 132 S CB -0.027 63.214 63.200 0.069 0.000 1.019 132 S HN 0.536 nan 8.310 nan 0.000 0.480 133 L N 3.358 124.543 121.223 -0.062 0.000 2.216 133 L HA 0.724 5.060 4.340 -0.007 0.000 0.260 133 L C 0.018 176.875 176.870 -0.022 0.000 1.036 133 L CA -1.326 53.479 54.840 -0.058 0.000 0.914 133 L CB 1.364 43.340 42.059 -0.137 0.000 1.501 133 L HN 0.491 nan 8.230 nan 0.000 0.485 134 R N -0.143 120.346 120.500 -0.019 0.000 2.686 134 R HA 0.331 4.666 4.340 -0.007 0.000 0.286 134 R C -1.443 174.848 176.300 -0.015 0.000 0.969 134 R CA -0.797 55.300 56.100 -0.006 0.000 0.898 134 R CB 2.051 32.356 30.300 0.007 0.000 1.183 134 R HN 0.645 nan 8.270 nan 0.000 0.456 135 D N 0.487 120.881 120.400 -0.011 0.000 2.478 135 D HA -0.054 4.582 4.640 -0.007 0.000 0.269 135 D C 0.954 177.250 176.300 -0.007 0.000 1.232 135 D CA -0.527 53.465 54.000 -0.012 0.000 1.059 135 D CB 0.440 41.234 40.800 -0.010 0.000 1.104 135 D HN 0.536 nan 8.370 nan 0.000 0.566 136 E N -0.197 119.999 120.200 -0.006 0.000 2.331 136 E HA -0.249 4.097 4.350 -0.007 0.000 0.199 136 E C 0.127 176.726 176.600 -0.002 0.000 1.008 136 E CA 0.951 57.349 56.400 -0.003 0.000 0.843 136 E CB -0.523 29.176 29.700 -0.003 0.000 0.761 136 E HN 0.394 nan 8.360 nan 0.000 0.507 137 N N 0.238 118.937 118.700 -0.002 0.000 2.203 137 N HA 0.115 4.851 4.740 -0.007 0.000 0.207 137 N C 0.881 176.391 175.510 -0.001 0.000 1.130 137 N CA 0.727 53.776 53.050 -0.001 0.000 0.861 137 N CB 1.252 39.738 38.487 -0.001 0.000 1.005 137 N HN 0.422 nan 8.380 nan 0.000 0.507 138 G N 0.899 109.699 108.800 -0.001 0.000 2.159 138 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.256 138 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.256 138 G C -0.086 174.816 174.900 0.003 0.000 0.977 138 G CA -0.328 44.772 45.100 0.000 0.000 0.652 138 G HN 0.273 nan 8.290 nan 0.000 0.531 139 N N 1.013 119.716 118.700 0.005 0.000 2.529 139 N HA 0.552 5.288 4.740 -0.007 0.000 0.278 139 N C 0.608 176.129 175.510 0.017 0.000 1.146 139 N CA 0.544 53.600 53.050 0.011 0.000 0.980 139 N CB 1.373 39.866 38.487 0.010 0.000 1.124 139 N HN 0.670 nan 8.380 nan 0.000 0.458 140 A N 2.389 125.229 122.820 0.033 0.000 2.511 140 A HA 0.391 4.706 4.320 -0.007 0.000 0.242 140 A C 0.493 178.092 177.584 0.026 0.000 1.069 140 A CA -0.062 52.000 52.037 0.042 0.000 0.763 140 A CB -0.406 18.645 19.000 0.084 0.000 1.001 140 A HN 0.730 nan 8.150 nan 0.000 0.498 141 I N -0.435 120.137 120.570 0.003 0.000 2.865 141 I HA 0.662 4.828 4.170 -0.007 0.000 0.302 141 I C -0.527 175.570 176.117 -0.033 0.000 1.140 141 I CA -1.271 60.021 61.300 -0.013 0.000 1.021 141 I CB 1.951 39.935 38.000 -0.028 0.000 1.233 141 I HN 0.393 nan 8.210 nan 0.000 0.427 142 R N 3.441 123.923 120.500 -0.030 0.000 2.349 142 R HA 0.752 5.088 4.340 -0.007 0.000 0.299 142 R C -1.014 175.246 176.300 -0.068 0.000 1.027 142 R CA -0.788 55.287 56.100 -0.042 0.000 0.958 142 R CB 1.851 32.143 30.300 -0.013 0.000 1.047 142 R HN 0.606 nan 8.270 nan 0.000 0.468 143 V N 2.316 122.171 119.914 -0.098 0.000 2.841 143 V HA 0.149 4.265 4.120 -0.007 0.000 0.310 143 V C -0.426 175.629 176.094 -0.066 0.000 1.090 143 V CA -1.150 61.077 62.300 -0.122 0.000 0.930 143 V CB 2.653 34.305 31.823 -0.285 0.000 1.014 143 V HN 0.603 nan 8.190 nan 0.000 0.425 144 D N 2.588 122.980 120.400 -0.014 0.000 2.443 144 D HA 0.209 4.845 4.640 -0.007 0.000 0.239 144 D C 0.676 177.019 176.300 0.073 0.000 1.136 144 D CA 0.287 54.300 54.000 0.021 0.000 0.879 144 D CB 1.156 41.972 40.800 0.027 0.000 1.195 144 D HN 0.797 nan 8.370 nan 0.000 0.443 145 T N -0.548 114.027 114.554 0.036 0.000 2.926 145 T HA 0.192 4.538 4.350 -0.007 0.000 0.307 145 T C 0.464 175.177 174.700 0.022 0.000 1.059 145 T CA -0.618 61.502 62.100 0.034 0.000 1.122 145 T CB 0.502 69.363 68.868 -0.011 0.000 0.972 145 T HN 0.124 nan 8.240 nan 0.000 0.545 146 T N 3.005 117.545 114.554 -0.023 0.000 2.897 146 T HA 0.301 4.647 4.350 -0.007 0.000 0.294 146 T C 0.578 175.238 174.700 -0.068 0.000 1.004 146 T CA -0.470 61.571 62.100 -0.098 0.000 1.106 146 T CB 0.616 69.349 68.868 -0.224 0.000 0.949 146 T HN 0.759 nan 8.240 nan 0.000 0.520 147 T N 6.513 121.030 114.554 -0.063 0.000 2.867 147 T HA 0.206 4.551 4.350 -0.007 0.000 0.297 147 T C -1.834 172.834 174.700 -0.053 0.000 0.989 147 T CA -0.699 61.371 62.100 -0.050 0.000 1.159 147 T CB 0.286 69.128 68.868 -0.044 0.000 0.928 147 T HN 0.437 nan 8.240 nan 0.000 0.538 148 P HA 0.297 nan 4.420 nan 0.000 0.278 148 P C -0.583 176.693 177.300 -0.039 0.000 1.258 148 P CA -0.849 62.227 63.100 -0.039 0.000 0.811 148 P CB 1.085 32.765 31.700 -0.033 0.000 1.063 149 R N 0.906 121.387 120.500 -0.032 0.000 2.407 149 R HA 0.599 4.935 4.340 -0.007 0.000 0.303 149 R C -0.470 175.812 176.300 -0.030 0.000 0.981 149 R CA -0.701 55.381 56.100 -0.029 0.000 0.905 149 R CB 0.857 31.143 30.300 -0.023 0.000 1.099 149 R HN 0.547 nan 8.270 nan 0.000 0.459 150 A N 5.384 128.182 122.820 -0.036 0.000 2.409 150 A HA 0.241 4.556 4.320 -0.007 0.000 0.262 150 A C 0.076 177.648 177.584 -0.019 0.000 1.113 150 A CA -0.493 51.518 52.037 -0.044 0.000 0.790 150 A CB 0.203 19.171 19.000 -0.053 0.000 1.046 150 A HN 0.788 nan 8.150 nan 0.000 0.496 151 L N 2.823 124.046 121.223 -0.001 0.000 2.525 151 L HA 0.040 4.376 4.340 -0.007 0.000 0.278 151 L C 0.679 177.556 176.870 0.012 0.000 1.218 151 L CA -0.048 54.804 54.840 0.020 0.000 0.878 151 L CB 0.282 42.383 42.059 0.070 0.000 1.127 151 L HN 0.667 nan 8.230 nan 0.000 0.492 152 E N 2.424 122.624 120.200 0.001 0.000 2.383 152 E HA -0.026 4.320 4.350 -0.007 0.000 0.264 152 E C 0.786 177.384 176.600 -0.003 0.000 1.050 152 E CA -0.416 55.986 56.400 0.003 0.000 0.896 152 E CB 1.143 30.843 29.700 0.001 0.000 0.982 152 E HN 0.429 nan 8.360 nan 0.000 0.424 153 L N 2.935 124.166 121.223 0.014 0.000 2.081 153 L HA -0.232 4.104 4.340 -0.007 0.000 0.212 153 L C 1.520 178.387 176.870 -0.005 0.000 1.080 153 L CA 2.332 57.182 54.840 0.017 0.000 0.754 153 L CB -0.554 41.549 42.059 0.073 0.000 0.893 153 L HN 0.552 nan 8.230 nan 0.000 0.433 154 D N -1.751 118.652 120.400 0.005 0.000 2.363 154 D HA -0.159 4.477 4.640 -0.007 0.000 0.226 154 D C 1.551 177.843 176.300 -0.014 0.000 1.020 154 D CA 0.790 54.791 54.000 0.003 0.000 0.892 154 D CB -0.367 40.439 40.800 0.010 0.000 0.900 154 D HN 0.560 nan 8.370 nan 0.000 0.531 155 E N -0.305 119.878 120.200 -0.028 0.000 2.400 155 E HA 0.030 4.376 4.350 -0.007 0.000 0.195 155 E C 1.732 178.293 176.600 -0.065 0.000 1.012 155 E CA -0.231 56.148 56.400 -0.034 0.000 0.875 155 E CB 0.283 29.968 29.700 -0.025 0.000 0.859 155 E HN 0.206 nan 8.360 nan 0.000 0.498 156 I N 1.391 121.890 120.570 -0.118 0.000 2.163 156 I HA -0.174 3.991 4.170 -0.007 0.000 0.243 156 I C -0.667 175.378 176.117 -0.119 0.000 1.085 156 I CA 1.295 62.470 61.300 -0.209 0.000 1.347 156 I CB -2.198 35.536 38.000 -0.445 0.000 1.044 156 I HN 0.016 nan 8.210 nan 0.000 0.408 157 P HA -0.112 nan 4.420 nan 0.000 0.218 157 P C 1.754 179.054 177.300 -0.001 0.000 1.148 157 P CA 1.674 64.768 63.100 -0.010 0.000 0.822 157 P CB -0.216 31.489 31.700 0.008 0.000 0.784 158 G N -0.149 108.645 108.800 -0.011 0.000 2.418 158 G HA2 -0.222 3.733 3.960 -0.007 0.000 0.217 158 G HA3 -0.222 3.733 3.960 -0.007 0.000 0.217 158 G C 1.417 176.322 174.900 0.008 0.000 1.158 158 G CA 0.459 45.558 45.100 -0.001 0.000 0.771 158 G HN 0.136 nan 8.290 nan 0.000 0.545 159 I N 0.989 121.556 120.570 -0.005 0.000 2.179 159 I HA -0.115 4.051 4.170 -0.007 0.000 0.242 159 I C 2.977 179.183 176.117 0.148 0.000 1.088 159 I CA 0.742 62.059 61.300 0.027 0.000 1.357 159 I CB -1.172 36.804 38.000 -0.039 0.000 1.051 159 I HN 0.036 nan 8.210 nan 0.000 0.409 160 V N 1.428 121.409 119.914 0.110 0.000 2.343 160 V HA -0.279 3.837 4.120 -0.007 0.000 0.247 160 V C 2.302 178.492 176.094 0.160 0.000 1.051 160 V CA 2.168 64.561 62.300 0.156 0.000 1.036 160 V CB -1.045 30.816 31.823 0.062 0.000 0.654 160 V HN 0.438 nan 8.190 nan 0.000 0.451 161 N N 0.315 119.069 118.700 0.092 0.000 2.244 161 N HA -0.173 4.562 4.740 -0.007 0.000 0.183 161 N C 1.469 177.021 175.510 0.070 0.000 1.016 161 N CA 1.478 54.571 53.050 0.072 0.000 0.866 161 N CB -0.183 38.329 38.487 0.041 0.000 0.980 161 N HN 0.440 nan 8.380 nan 0.000 0.430 162 D N -0.596 119.831 120.400 0.046 0.000 2.117 162 D HA -0.117 4.519 4.640 -0.007 0.000 0.198 162 D C 1.506 177.794 176.300 -0.020 0.000 0.982 162 D CA 0.820 54.806 54.000 -0.022 0.000 0.828 162 D CB -0.366 40.374 40.800 -0.099 0.000 0.967 162 D HN 0.299 nan 8.370 nan 0.000 0.464 163 F N 1.208 121.186 119.950 0.047 0.000 2.102 163 F HA -0.071 4.453 4.527 -0.006 0.000 0.298 163 F C 2.551 178.376 175.800 0.042 0.000 1.105 163 F CA 0.909 58.938 58.000 0.050 0.000 1.239 163 F CB -0.275 38.748 39.000 0.037 0.000 0.991 163 F HN -0.154 nan 8.300 nan 0.000 0.474 164 R N 0.256 120.894 120.500 0.229 0.000 2.083 164 R HA -0.262 4.074 4.340 -0.007 0.000 0.237 164 R C 2.263 178.623 176.300 0.100 0.000 1.137 164 R CA 2.022 58.208 56.100 0.142 0.000 0.951 164 R CB -0.453 29.909 30.300 0.103 0.000 0.851 164 R HN 0.225 nan 8.270 nan 0.000 0.434 165 Q N 0.249 120.095 119.800 0.077 0.000 2.124 165 Q HA -0.060 4.276 4.340 -0.007 0.000 0.202 165 Q C 1.811 177.842 176.000 0.052 0.000 0.977 165 Q CA 2.111 57.945 55.803 0.050 0.000 0.850 165 Q CB -0.306 28.457 28.738 0.041 0.000 0.901 165 Q HN 0.452 nan 8.270 nan 0.000 0.429 166 A N -0.690 122.167 122.820 0.063 0.000 1.933 166 A HA -0.122 4.193 4.320 -0.007 0.000 0.218 166 A C 2.240 179.857 177.584 0.055 0.000 1.175 166 A CA 1.619 53.690 52.037 0.058 0.000 0.628 166 A CB -0.697 18.330 19.000 0.044 0.000 0.814 166 A HN 0.276 nan 8.150 nan 0.000 0.444 167 V N -0.393 119.575 119.914 0.091 0.000 2.453 167 V HA -0.179 3.937 4.120 -0.007 0.000 0.247 167 V C 3.022 179.127 176.094 0.019 0.000 1.048 167 V CA 1.678 64.048 62.300 0.115 0.000 1.049 167 V CB -1.043 30.894 31.823 0.191 0.000 0.672 167 V HN 0.609 nan 8.190 nan 0.000 0.457 168 A N 0.667 123.480 122.820 -0.012 0.000 1.902 168 A HA -0.229 4.087 4.320 -0.007 0.000 0.217 168 A C 2.038 179.548 177.584 -0.123 0.000 1.181 168 A CA 2.076 54.049 52.037 -0.106 0.000 0.623 168 A CB -0.635 18.333 19.000 -0.053 0.000 0.818 168 A HN 0.599 nan 8.150 nan 0.000 0.443 169 N N 0.559 119.235 118.700 -0.040 0.000 2.188 169 N HA -0.076 4.660 4.740 -0.007 0.000 0.184 169 N C 1.841 177.354 175.510 0.004 0.000 1.018 169 N CA 1.498 54.542 53.050 -0.009 0.000 0.858 169 N CB -0.642 37.870 38.487 0.041 0.000 0.989 169 N HN 0.474 nan 8.380 nan 0.000 0.426 170 A N 1.417 124.245 122.820 0.012 0.000 1.902 170 A HA -0.154 4.162 4.320 -0.007 0.000 0.217 170 A C 2.279 179.905 177.584 0.071 0.000 1.181 170 A CA 1.408 53.524 52.037 0.131 0.000 0.623 170 A CB -0.519 18.520 19.000 0.065 0.000 0.818 170 A HN 0.261 nan 8.150 nan 0.000 0.443 171 R N -0.231 120.078 120.500 -0.318 0.000 2.073 171 R HA -0.193 4.142 4.340 -0.007 0.000 0.234 171 R C 2.207 178.315 176.300 -0.319 0.000 1.134 171 R CA 1.909 57.560 56.100 -0.749 0.000 0.952 171 R CB -0.305 29.158 30.300 -1.394 0.000 0.850 171 R HN 0.703 nan 8.270 nan 0.000 0.433 172 E N -0.279 119.793 120.200 -0.213 0.000 2.150 172 E HA -0.132 4.214 4.350 -0.007 0.000 0.193 172 E C 1.461 178.027 176.600 -0.056 0.000 0.985 172 E CA 1.031 57.362 56.400 -0.115 0.000 0.814 172 E CB -0.068 29.585 29.700 -0.079 0.000 0.752 172 E HN 0.485 nan 8.360 nan 0.000 0.466 173 A N 0.026 122.835 122.820 -0.018 0.000 2.239 173 A HA 0.156 4.472 4.320 -0.007 0.000 0.209 173 A C 1.770 179.253 177.584 -0.167 0.000 1.171 173 A CA 1.036 53.056 52.037 -0.028 0.000 0.768 173 A CB -0.601 18.448 19.000 0.082 0.000 0.790 173 A HN 0.526 nan 8.150 nan 0.000 0.478 174 G N -2.396 106.348 108.800 -0.093 0.000 2.157 174 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.239 174 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.239 174 G C -0.006 174.892 174.900 -0.004 0.000 0.982 174 G CA 0.002 45.074 45.100 -0.047 0.000 0.650 174 G HN 0.293 nan 8.290 nan 0.000 0.527 175 F N 1.405 121.409 119.950 0.090 0.000 2.506 175 F HA 0.322 4.845 4.527 -0.007 0.000 0.351 175 F C 1.613 177.566 175.800 0.255 0.000 1.136 175 F CA 0.276 58.333 58.000 0.096 0.000 1.298 175 F CB 0.586 39.587 39.000 0.000 0.000 1.145 175 F HN 0.001 nan 8.300 nan 0.000 0.593 176 D N 1.572 122.196 120.400 0.373 0.000 2.213 176 D HA 0.107 4.742 4.640 -0.007 0.000 0.205 176 D C 0.330 176.676 176.300 0.077 0.000 0.961 176 D CA 1.183 55.321 54.000 0.230 0.000 0.853 176 D CB 0.455 41.341 40.800 0.144 0.000 0.967 176 D HN 0.222 nan 8.370 nan 0.000 0.496 177 L N -0.537 120.733 121.223 0.079 0.000 2.630 177 L HA 0.406 4.742 4.340 -0.007 0.000 0.258 177 L C -0.945 175.901 176.870 -0.039 0.000 1.072 177 L CA -1.192 53.591 54.840 -0.095 0.000 0.885 177 L CB 2.569 44.592 42.059 -0.060 0.000 1.502 177 L HN -0.276 nan 8.230 nan 0.000 0.406 178 V N -2.025 117.819 119.914 -0.117 0.000 2.789 178 V HA 0.670 4.786 4.120 -0.007 0.000 0.311 178 V C -1.023 174.963 176.094 -0.179 0.000 1.073 178 V CA -0.494 61.727 62.300 -0.131 0.000 0.921 178 V CB 1.871 33.677 31.823 -0.029 0.000 1.009 178 V HN 0.834 nan 8.190 nan 0.000 0.426 179 E N 3.779 123.884 120.200 -0.159 0.000 2.155 179 E HA 0.541 4.887 4.350 -0.007 0.000 0.264 179 E C -1.229 175.315 176.600 -0.094 0.000 0.886 179 E CA -0.818 55.495 56.400 -0.144 0.000 0.752 179 E CB 1.712 31.405 29.700 -0.012 0.000 1.133 179 E HN 0.866 nan 8.360 nan 0.000 0.414 180 L N 4.305 125.469 121.223 -0.098 0.000 2.360 180 L HA 0.140 4.475 4.340 -0.007 0.000 0.276 180 L C 0.418 177.313 176.870 0.042 0.000 1.121 180 L CA -0.451 54.379 54.840 -0.017 0.000 0.845 180 L CB 0.291 42.275 42.059 -0.125 0.000 1.143 180 L HN 0.526 nan 8.230 nan 0.000 0.452 181 H N 2.937 122.046 119.070 0.066 0.000 3.109 181 H HA 0.082 4.634 4.556 -0.006 0.000 0.266 181 H C 0.290 175.679 175.328 0.102 0.000 1.334 181 H CA -0.023 56.070 56.048 0.074 0.000 1.456 181 H CB 0.852 30.726 29.762 0.188 0.000 1.587 181 H HN 0.524 nan 8.280 nan 0.000 0.500 182 S N 3.072 118.904 115.700 0.220 0.000 2.537 182 S HA 0.581 5.047 4.470 -0.007 0.000 0.246 182 S C 0.031 174.615 174.600 -0.026 0.000 1.036 182 S CA 0.071 58.324 58.200 0.089 0.000 1.041 182 S CB -0.525 62.658 63.200 -0.028 0.000 0.799 182 S HN 0.762 nan 8.310 nan 0.000 0.456 183 A N -0.054 122.826 122.820 0.100 0.000 2.486 183 A HA 0.720 5.035 4.320 -0.007 0.000 0.277 183 A C -0.073 177.565 177.584 0.089 0.000 1.282 183 A CA -0.588 51.298 52.037 -0.252 0.000 0.784 183 A CB 0.102 18.768 19.000 -0.557 0.000 1.350 183 A HN 0.666 nan 8.150 nan 0.000 0.454 184 H N -0.984 118.103 119.070 0.027 0.000 2.731 184 H HA -0.209 4.343 4.556 -0.007 0.000 0.305 184 H C 1.249 176.578 175.328 0.001 0.000 1.132 184 H CA 1.095 57.245 56.048 0.172 0.000 1.148 184 H CB -1.433 28.564 29.762 0.392 0.000 1.379 184 H HN 2.232 nan 8.280 nan 0.000 0.398 185 G N -1.792 107.245 108.800 0.395 0.000 2.153 185 G HA2 -0.369 3.586 3.960 -0.007 0.000 0.252 185 G HA3 -0.369 3.586 3.960 -0.007 0.000 0.252 185 G C 0.022 174.796 174.900 -0.210 0.000 0.994 185 G CA 0.639 45.731 45.100 -0.012 0.000 0.698 185 G HN 0.536 nan 8.290 nan 0.000 0.521 186 Y N -1.422 118.994 120.300 0.193 0.000 2.421 186 Y HA 0.581 5.126 4.550 -0.009 0.000 0.366 186 Y C 1.856 177.844 175.900 0.146 0.000 1.360 186 Y CA -0.455 57.707 58.100 0.103 0.000 1.663 186 Y CB -0.339 38.117 38.460 -0.007 0.000 1.677 186 Y HN 0.023 nan 8.280 nan 0.000 0.584 187 L N 0.296 121.722 121.223 0.338 0.000 1.997 187 L HA -0.251 4.085 4.340 -0.007 0.000 0.216 187 L C 1.917 178.981 176.870 0.323 0.000 1.074 187 L CA 1.808 56.812 54.840 0.273 0.000 0.763 187 L CB -0.986 41.166 42.059 0.156 0.000 0.890 187 L HN 0.671 nan 8.230 nan 0.000 0.434 188 L N -1.632 119.763 121.223 0.286 0.000 2.046 188 L HA -0.286 4.050 4.340 -0.007 0.000 0.208 188 L C 2.595 179.644 176.870 0.299 0.000 1.077 188 L CA 1.780 56.749 54.840 0.215 0.000 0.747 188 L CB -0.827 41.299 42.059 0.112 0.000 0.896 188 L HN 0.495 nan 8.230 nan 0.000 0.432 189 H N -0.321 118.847 119.070 0.163 0.000 2.457 189 H HA -0.144 4.408 4.556 -0.007 0.000 0.294 189 H C 2.295 177.702 175.328 0.133 0.000 1.064 189 H CA 0.879 57.002 56.048 0.125 0.000 1.330 189 H CB 0.391 30.202 29.762 0.082 0.000 1.395 189 H HN 0.413 nan 8.280 nan 0.000 0.541 190 Q N -0.438 119.477 119.800 0.191 0.000 2.170 190 Q HA -0.151 4.185 4.340 -0.007 0.000 0.203 190 Q C 1.659 177.685 176.000 0.043 0.000 0.976 190 Q CA 1.503 57.336 55.803 0.049 0.000 0.858 190 Q CB 0.059 28.832 28.738 0.058 0.000 0.907 190 Q HN 0.438 nan 8.270 nan 0.000 0.433 191 F N -0.209 119.775 119.950 0.057 0.000 2.234 191 F HA -0.059 4.461 4.527 -0.012 0.000 0.296 191 F C 1.815 177.667 175.800 0.087 0.000 1.089 191 F CA 0.725 58.767 58.000 0.071 0.000 1.343 191 F CB -0.005 39.050 39.000 0.091 0.000 1.040 191 F HN 0.001 nan 8.300 nan 0.000 0.498 192 L N -1.155 120.250 121.223 0.302 0.000 2.093 192 L HA -0.129 4.207 4.340 -0.007 0.000 0.208 192 L C 1.295 178.263 176.870 0.163 0.000 1.085 192 L CA 0.668 55.654 54.840 0.243 0.000 0.755 192 L CB -0.500 41.736 42.059 0.296 0.000 0.904 192 L HN -0.034 nan 8.230 nan 0.000 0.435 193 S N -0.717 115.035 115.700 0.087 0.000 2.513 193 S HA 0.192 4.658 4.470 -0.007 0.000 0.276 193 S C -1.642 172.949 174.600 -0.014 0.000 1.254 193 S CA -1.473 56.730 58.200 0.004 0.000 1.053 193 S CB 1.231 64.347 63.200 -0.140 0.000 0.958 193 S HN -0.117 nan 8.310 nan 0.000 0.491 194 P HA -0.062 nan 4.420 nan 0.000 0.223 194 P C 1.445 178.724 177.300 -0.035 0.000 1.151 194 P CA 0.801 63.892 63.100 -0.016 0.000 0.787 194 P CB 0.022 31.719 31.700 -0.005 0.000 0.788 195 S N -1.055 114.621 115.700 -0.040 0.000 2.428 195 S HA -0.074 4.392 4.470 -0.007 0.000 0.230 195 S C 1.779 176.340 174.600 -0.065 0.000 1.014 195 S CA 1.374 59.546 58.200 -0.046 0.000 0.957 195 S CB -1.178 61.998 63.200 -0.041 0.000 0.784 195 S HN 0.219 nan 8.310 nan 0.000 0.499 196 S N 0.199 115.847 115.700 -0.086 0.000 2.523 196 S HA 0.306 4.772 4.470 -0.007 0.000 0.217 196 S C 0.204 174.719 174.600 -0.142 0.000 0.996 196 S CA -0.558 57.578 58.200 -0.107 0.000 0.921 196 S CB -0.290 62.839 63.200 -0.118 0.000 0.829 196 S HN 0.421 nan 8.310 nan 0.000 0.495 197 N N 1.902 120.524 118.700 -0.129 0.000 2.524 197 N HA 0.314 5.050 4.740 -0.007 0.000 0.261 197 N C -0.621 174.827 175.510 -0.105 0.000 0.998 197 N CA -0.177 52.773 53.050 -0.166 0.000 0.915 197 N CB 1.517 39.913 38.487 -0.152 0.000 1.187 197 N HN 0.291 nan 8.380 nan 0.000 0.507 198 Q N 1.738 121.475 119.800 -0.106 0.000 2.157 198 Q HA 0.261 4.596 4.340 -0.007 0.000 0.229 198 Q C -0.221 175.747 176.000 -0.053 0.000 0.827 198 Q CA -0.300 55.464 55.803 -0.065 0.000 1.055 198 Q CB 0.993 29.697 28.738 -0.058 0.000 1.157 198 Q HN 0.337 nan 8.270 nan 0.000 0.482 199 R N 0.888 121.352 120.500 -0.060 0.000 2.679 199 R HA 0.034 4.369 4.340 -0.007 0.000 0.268 199 R C 1.056 177.361 176.300 0.009 0.000 1.044 199 R CA 0.811 56.899 56.100 -0.020 0.000 1.105 199 R CB 0.341 30.644 30.300 0.005 0.000 0.989 199 R HN 0.115 nan 8.270 nan 0.000 0.447 200 T N -2.960 111.607 114.554 0.020 0.000 3.129 200 T HA 0.044 4.390 4.350 -0.007 0.000 0.267 200 T C 0.116 174.838 174.700 0.037 0.000 1.018 200 T CA -0.481 61.631 62.100 0.020 0.000 0.903 200 T CB -0.204 68.670 68.868 0.010 0.000 1.067 200 T HN 0.639 nan 8.240 nan 0.000 0.549 201 D N 1.147 121.590 120.400 0.071 0.000 2.530 201 D HA 0.080 4.715 4.640 -0.007 0.000 0.282 201 D C 1.465 177.811 176.300 0.077 0.000 1.204 201 D CA -0.736 53.319 54.000 0.093 0.000 1.093 201 D CB 0.287 41.179 40.800 0.155 0.000 1.154 201 D HN 0.089 nan 8.370 nan 0.000 0.593 202 Q N -0.816 119.012 119.800 0.047 0.000 2.515 202 Q HA -0.098 4.238 4.340 -0.007 0.000 0.214 202 Q C 0.039 175.882 176.000 -0.261 0.000 0.971 202 Q CA 0.811 56.546 55.803 -0.113 0.000 0.952 202 Q CB -0.511 28.111 28.738 -0.193 0.000 0.999 202 Q HN 0.623 nan 8.270 nan 0.000 0.524 203 Y N 0.032 120.395 120.300 0.105 0.000 2.507 203 Y HA 0.495 5.043 4.550 -0.002 0.000 0.254 203 Y C 1.004 177.003 175.900 0.166 0.000 1.171 203 Y CA 0.033 58.245 58.100 0.186 0.000 1.238 203 Y CB 1.231 39.886 38.460 0.324 0.000 1.148 203 Y HN 0.193 nan 8.280 nan 0.000 0.525 204 G N -1.712 107.182 108.800 0.156 0.000 2.660 204 G HA2 0.534 4.490 3.960 -0.007 0.000 0.294 204 G HA3 0.534 4.490 3.960 -0.007 0.000 0.294 204 G C 0.081 175.000 174.900 0.031 0.000 1.369 204 G CA -0.173 44.975 45.100 0.080 0.000 0.912 204 G HN 0.346 nan 8.290 nan 0.000 0.479 205 G N 0.127 108.935 108.800 0.012 0.000 3.110 205 G HA2 0.113 4.069 3.960 -0.007 0.000 0.238 205 G HA3 0.113 4.069 3.960 -0.007 0.000 0.238 205 G C 1.001 175.891 174.900 -0.016 0.000 1.647 205 G CA 0.663 45.760 45.100 -0.006 0.000 1.146 205 G HN 2.313 nan 8.290 nan 0.000 0.545 206 S N 0.360 116.041 115.700 -0.033 0.000 2.580 206 S HA 0.401 4.867 4.470 -0.007 0.000 0.266 206 S C 1.530 176.090 174.600 -0.068 0.000 1.354 206 S CA 0.712 58.874 58.200 -0.063 0.000 1.008 206 S CB 1.638 64.786 63.200 -0.086 0.000 0.898 206 S HN 1.989 nan 8.310 nan 0.000 0.555 207 V N 1.294 121.134 119.914 -0.123 0.000 2.515 207 V HA -0.106 4.010 4.120 -0.007 0.000 0.250 207 V C 2.245 178.252 176.094 -0.144 0.000 1.058 207 V CA 2.349 64.577 62.300 -0.120 0.000 1.064 207 V CB -1.152 30.558 31.823 -0.188 0.000 0.675 207 V HN 0.936 nan 8.190 nan 0.000 0.461 208 E N 0.711 120.745 120.200 -0.276 0.000 2.077 208 E HA -0.178 4.168 4.350 -0.007 0.000 0.193 208 E C 2.040 178.635 176.600 -0.009 0.000 0.989 208 E CA 1.743 58.055 56.400 -0.145 0.000 0.800 208 E CB -0.382 29.226 29.700 -0.153 0.000 0.746 208 E HN 0.596 nan 8.360 nan 0.000 0.452 209 N N 0.152 118.828 118.700 -0.040 0.000 2.142 209 N HA -0.057 4.679 4.740 -0.007 0.000 0.186 209 N C 1.541 177.088 175.510 0.063 0.000 1.023 209 N CA 0.847 53.877 53.050 -0.035 0.000 0.852 209 N CB -0.066 38.401 38.487 -0.033 0.000 0.998 209 N HN 0.074 nan 8.380 nan 0.000 0.424 210 R N 0.165 120.724 120.500 0.098 0.000 2.115 210 R HA 0.105 4.441 4.340 -0.007 0.000 0.230 210 R C 1.626 178.057 176.300 0.219 0.000 1.111 210 R CA 1.149 57.358 56.100 0.182 0.000 0.976 210 R CB -0.107 30.272 30.300 0.132 0.000 0.870 210 R HN 0.154 nan 8.270 nan 0.000 0.445 211 A N 0.547 123.479 122.820 0.186 0.000 2.218 211 A HA 0.001 4.317 4.320 -0.007 0.000 0.209 211 A C 1.894 179.559 177.584 0.135 0.000 1.168 211 A CA 0.061 52.211 52.037 0.189 0.000 0.804 211 A CB -0.225 18.946 19.000 0.284 0.000 0.834 211 A HN 0.162 nan 8.150 nan 0.000 0.482 212 R N -0.478 120.089 120.500 0.111 0.000 2.094 212 R HA -0.199 4.137 4.340 -0.007 0.000 0.239 212 R C 2.005 178.368 176.300 0.105 0.000 1.137 212 R CA 2.010 58.136 56.100 0.044 0.000 0.943 212 R CB -0.422 29.775 30.300 -0.171 0.000 0.850 212 R HN 0.462 nan 8.270 nan 0.000 0.433 213 L N 0.410 121.737 121.223 0.174 0.000 1.989 213 L HA -0.139 4.197 4.340 -0.007 0.000 0.211 213 L C 2.241 179.062 176.870 -0.082 0.000 1.071 213 L CA 1.735 56.583 54.840 0.013 0.000 0.749 213 L CB -0.822 41.011 42.059 -0.375 0.000 0.890 213 L HN 0.119 nan 8.230 nan 0.000 0.431 214 V N -0.518 119.354 119.914 -0.069 0.000 2.407 214 V HA -0.258 3.858 4.120 -0.007 0.000 0.248 214 V C 2.452 178.482 176.094 -0.106 0.000 1.055 214 V CA 2.077 64.306 62.300 -0.118 0.000 1.049 214 V CB -0.243 31.541 31.823 -0.064 0.000 0.662 214 V HN 0.526 nan 8.190 nan 0.000 0.455 215 L N -0.485 120.711 121.223 -0.046 0.000 2.156 215 L HA -0.096 4.240 4.340 -0.007 0.000 0.208 215 L C 2.554 179.401 176.870 -0.038 0.000 1.095 215 L CA 1.606 56.421 54.840 -0.042 0.000 0.770 215 L CB -0.529 41.520 42.059 -0.017 0.000 0.914 215 L HN 0.387 nan 8.230 nan 0.000 0.439 216 E N -0.368 119.820 120.200 -0.020 0.000 2.106 216 E HA -0.158 4.188 4.350 -0.007 0.000 0.192 216 E C 2.288 178.866 176.600 -0.036 0.000 0.984 216 E CA 0.968 57.365 56.400 -0.004 0.000 0.806 216 E CB 0.043 29.768 29.700 0.042 0.000 0.750 216 E HN 0.260 nan 8.360 nan 0.000 0.458 217 V N 0.893 120.746 119.914 -0.102 0.000 2.358 217 V HA -0.214 3.902 4.120 -0.007 0.000 0.246 217 V C 2.327 178.342 176.094 -0.132 0.000 1.047 217 V CA 1.202 63.401 62.300 -0.167 0.000 1.035 217 V CB -0.247 31.304 31.823 -0.453 0.000 0.658 217 V HN 0.125 nan 8.190 nan 0.000 0.452 218 V N 0.193 120.029 119.914 -0.131 0.000 2.343 218 V HA -0.268 3.848 4.120 -0.007 0.000 0.247 218 V C 2.296 178.361 176.094 -0.049 0.000 1.051 218 V CA 2.232 64.474 62.300 -0.096 0.000 1.036 218 V CB -0.687 31.082 31.823 -0.090 0.000 0.654 218 V HN 0.570 nan 8.190 nan 0.000 0.451 219 D N 0.283 120.663 120.400 -0.034 0.000 2.117 219 D HA -0.117 4.519 4.640 -0.007 0.000 0.197 219 D C 2.242 178.546 176.300 0.006 0.000 0.987 219 D CA 1.632 55.626 54.000 -0.011 0.000 0.829 219 D CB -0.263 40.535 40.800 -0.004 0.000 0.961 219 D HN 0.447 nan 8.370 nan 0.000 0.460 220 A N 0.923 123.749 122.820 0.010 0.000 1.902 220 A HA -0.151 4.165 4.320 -0.007 0.000 0.217 220 A C 2.499 180.114 177.584 0.053 0.000 1.181 220 A CA 2.159 54.217 52.037 0.035 0.000 0.623 220 A CB -0.811 18.217 19.000 0.046 0.000 0.818 220 A HN 0.240 nan 8.150 nan 0.000 0.443 221 V N -3.220 116.722 119.914 0.047 0.000 2.548 221 V HA -0.185 3.931 4.120 -0.007 0.000 0.249 221 V C 2.255 178.400 176.094 0.086 0.000 1.055 221 V CA 1.637 63.986 62.300 0.081 0.000 1.065 221 V CB -1.660 30.203 31.823 0.066 0.000 0.681 221 V HN 0.527 nan 8.190 nan 0.000 0.462 222 C N 1.175 120.497 119.300 0.037 0.000 2.440 222 C HA -0.098 4.358 4.460 -0.007 0.000 0.278 222 C C 2.812 177.837 174.990 0.058 0.000 1.295 222 C CA 1.657 60.690 59.018 0.025 0.000 1.738 222 C CB -1.631 26.105 27.740 -0.007 0.000 1.987 222 C HN 0.798 nan 8.230 nan 0.000 0.492 223 N N 0.925 119.658 118.700 0.055 0.000 2.142 223 N HA -0.152 4.584 4.740 -0.007 0.000 0.186 223 N C 1.752 177.313 175.510 0.085 0.000 1.023 223 N CA 1.513 54.597 53.050 0.058 0.000 0.852 223 N CB -0.220 38.292 38.487 0.042 0.000 0.998 223 N HN 0.474 nan 8.380 nan 0.000 0.424 224 E N -0.206 120.056 120.200 0.102 0.000 2.051 224 E HA -0.124 4.221 4.350 -0.007 0.000 0.192 224 E C 1.140 177.846 176.600 0.176 0.000 0.991 224 E CA 1.252 57.719 56.400 0.111 0.000 0.799 224 E CB -0.229 29.536 29.700 0.108 0.000 0.748 224 E HN 0.440 nan 8.360 nan 0.000 0.449 225 W N -0.635 120.667 121.300 0.003 0.000 4.432 225 W HA 0.551 5.207 4.660 -0.007 0.000 0.381 225 W C -0.187 176.329 176.519 -0.005 0.000 3.372 225 W CA 0.379 57.724 57.345 0.001 0.000 1.285 225 W CB 0.040 29.500 29.460 -0.001 0.000 2.109 225 W HN -0.090 nan 8.180 nan 0.000 0.373 226 S N -0.827 114.946 115.700 0.123 0.000 2.537 226 S HA 0.522 4.987 4.470 -0.007 0.000 0.270 226 S C 0.375 174.877 174.600 -0.163 0.000 1.142 226 S CA 0.036 58.199 58.200 -0.061 0.000 0.870 226 S CB 1.215 64.339 63.200 -0.127 0.000 1.112 226 S HN 0.540 nan 8.310 nan 0.000 0.466 227 A N 2.304 125.062 122.820 -0.104 0.000 1.940 227 A HA -0.106 4.210 4.320 -0.007 0.000 0.219 227 A C 1.433 178.921 177.584 -0.161 0.000 1.176 227 A CA 2.260 54.231 52.037 -0.110 0.000 0.631 227 A CB -0.837 18.120 19.000 -0.071 0.000 0.814 227 A HN 0.944 nan 8.150 nan 0.000 0.446 228 D N -1.569 118.724 120.400 -0.178 0.000 2.358 228 D HA -0.054 4.582 4.640 -0.007 0.000 0.241 228 D C 1.226 177.355 176.300 -0.286 0.000 1.094 228 D CA 0.263 54.153 54.000 -0.183 0.000 0.907 228 D CB -0.199 40.518 40.800 -0.139 0.000 0.893 228 D HN 0.315 nan 8.370 nan 0.000 0.528 229 R N -0.146 120.092 120.500 -0.437 0.000 2.476 229 R HA 0.237 4.573 4.340 -0.007 0.000 0.276 229 R C 0.004 176.017 176.300 -0.478 0.000 0.941 229 R CA -0.280 55.416 56.100 -0.673 0.000 1.088 229 R CB 1.051 30.444 30.300 -1.512 0.000 1.216 229 R HN 0.184 nan 8.270 nan 0.000 0.533 230 I N 0.741 121.108 120.570 -0.339 0.000 2.354 230 I HA 0.419 4.585 4.170 -0.007 0.000 0.292 230 I C 0.690 176.555 176.117 -0.419 0.000 0.989 230 I CA -0.688 60.434 61.300 -0.297 0.000 1.188 230 I CB 1.171 39.056 38.000 -0.192 0.000 1.342 230 I HN -0.057 nan 8.210 nan 0.000 0.457 231 G N 5.988 114.409 108.800 -0.633 0.000 2.537 231 G HA2 0.813 4.769 3.960 -0.007 0.000 0.308 231 G HA3 0.813 4.769 3.960 -0.007 0.000 0.308 231 G C -1.464 173.061 174.900 -0.624 0.000 1.237 231 G CA -0.565 43.814 45.100 -1.202 0.000 0.968 231 G HN 0.541 nan 8.290 nan 0.000 0.481 232 I N -0.316 119.988 120.570 -0.442 0.000 2.692 232 I HA 0.600 4.766 4.170 -0.007 0.000 0.293 232 I C -0.871 175.195 176.117 -0.086 0.000 1.200 232 I CA -1.070 60.107 61.300 -0.205 0.000 1.036 232 I CB 2.182 40.069 38.000 -0.187 0.000 1.258 232 I HN 0.507 nan 8.210 nan 0.000 0.421 233 R N 6.735 127.169 120.500 -0.109 0.000 2.393 233 R HA 0.767 5.102 4.340 -0.007 0.000 0.310 233 R C -1.444 174.724 176.300 -0.220 0.000 0.968 233 R CA -0.531 55.454 56.100 -0.193 0.000 0.867 233 R CB 1.665 31.718 30.300 -0.412 0.000 1.124 233 R HN 0.518 nan 8.270 nan 0.000 0.450 234 V N 0.440 120.217 119.914 -0.229 0.000 3.001 234 V HA 0.700 4.816 4.120 -0.007 0.000 0.314 234 V C -0.510 175.404 176.094 -0.300 0.000 1.099 234 V CA -0.763 61.387 62.300 -0.249 0.000 0.989 234 V CB 2.142 33.875 31.823 -0.151 0.000 1.040 234 V HN 0.842 nan 8.190 nan 0.000 0.434 235 S N 0.169 115.610 115.700 -0.431 0.000 2.359 235 S HA 0.457 4.923 4.470 -0.007 0.000 0.148 235 S C -1.885 172.546 174.600 -0.281 0.000 1.610 235 S CA -0.525 57.373 58.200 -0.503 0.000 1.274 235 S CB 1.122 63.594 63.200 -1.214 0.000 1.380 235 S HN 0.774 nan 8.310 nan 0.000 0.380 236 P HA 0.206 nan 4.420 nan 0.000 0.241 236 P C -0.171 177.246 177.300 0.194 0.000 1.191 236 P CA 0.228 63.403 63.100 0.125 0.000 0.771 236 P CB 0.131 31.902 31.700 0.119 0.000 0.929 237 I N 0.097 120.835 120.570 0.280 0.000 2.418 237 I HA 0.542 4.708 4.170 -0.007 0.000 0.287 237 I C 1.001 177.349 176.117 0.385 0.000 1.008 237 I CA -0.091 61.323 61.300 0.190 0.000 1.104 237 I CB 0.602 38.567 38.000 -0.058 0.000 1.264 237 I HN 0.151 nan 8.210 nan 0.000 0.438 238 G N 5.178 114.114 108.800 0.226 0.000 2.549 238 G HA2 -0.109 3.847 3.960 -0.007 0.000 0.404 238 G HA3 -0.109 3.847 3.960 -0.007 0.000 0.404 238 G C -0.679 174.288 174.900 0.111 0.000 1.292 238 G CA -0.902 44.258 45.100 0.101 0.000 0.935 238 G HN 0.545 nan 8.290 nan 0.000 0.512 239 T N 0.698 115.156 114.554 -0.159 0.000 2.797 239 T HA 0.678 5.023 4.350 -0.007 0.000 0.279 239 T C -1.018 173.485 174.700 -0.328 0.000 0.991 239 T CA 0.016 62.072 62.100 -0.074 0.000 0.979 239 T CB 0.852 69.683 68.868 -0.063 0.000 0.943 239 T HN 0.550 nan 8.240 nan 0.000 0.444 240 F N 1.755 121.775 119.950 0.117 0.000 2.536 240 F HA 0.377 4.900 4.527 -0.007 0.000 0.322 240 F C 0.842 176.678 175.800 0.061 0.000 1.144 240 F CA -1.009 57.064 58.000 0.123 0.000 0.924 240 F CB 1.620 40.772 39.000 0.253 0.000 1.181 240 F HN 0.531 nan 8.300 nan 0.000 0.438 241 Q N 3.263 123.163 119.800 0.165 0.000 2.423 241 Q HA -0.339 3.997 4.340 -0.007 0.000 0.332 241 Q C 0.044 176.070 176.000 0.043 0.000 1.355 241 Q CA 0.753 56.608 55.803 0.087 0.000 0.947 241 Q CB -1.072 27.706 28.738 0.065 0.000 1.189 241 Q HN 0.867 nan 8.270 nan 0.000 0.418 242 N N -3.205 115.515 118.700 0.033 0.000 2.936 242 N HA -0.166 4.570 4.740 -0.007 0.000 0.236 242 N C -0.646 174.862 175.510 -0.003 0.000 0.930 242 N CA 1.255 54.309 53.050 0.007 0.000 0.966 242 N CB -0.954 37.530 38.487 -0.005 0.000 1.090 242 N HN 0.261 nan 8.380 nan 0.000 0.592 243 V N 2.454 122.376 119.914 0.014 0.000 2.311 243 V HA 0.216 4.332 4.120 -0.007 0.000 0.275 243 V C 0.543 176.651 176.094 0.023 0.000 1.022 243 V CA -0.823 61.445 62.300 -0.053 0.000 0.830 243 V CB 1.537 33.242 31.823 -0.197 0.000 1.012 243 V HN 0.205 nan 8.190 nan 0.000 0.452 244 D N 3.771 124.180 120.400 0.015 0.000 2.478 244 D HA 0.147 4.782 4.640 -0.007 0.000 0.274 244 D C 0.215 176.571 176.300 0.093 0.000 1.234 244 D CA -0.745 53.304 54.000 0.080 0.000 1.069 244 D CB 0.771 41.594 40.800 0.038 0.000 1.113 244 D HN 0.276 nan 8.370 nan 0.000 0.571 245 N N -1.102 117.678 118.700 0.134 0.000 2.282 245 N HA 0.331 5.066 4.740 -0.007 0.000 0.240 245 N C 0.379 175.939 175.510 0.083 0.000 1.182 245 N CA 0.375 53.514 53.050 0.149 0.000 0.874 245 N CB 0.820 39.437 38.487 0.217 0.000 1.126 245 N HN 0.768 nan 8.380 nan 0.000 0.516 246 G N 2.210 111.038 108.800 0.047 0.000 2.796 246 G HA2 -0.189 3.766 3.960 -0.007 0.000 0.571 246 G HA3 -0.189 3.766 3.960 -0.007 0.000 0.571 246 G C -2.028 172.882 174.900 0.016 0.000 1.370 246 G CA -0.602 44.514 45.100 0.026 0.000 0.856 246 G HN 0.054 nan 8.290 nan 0.000 0.538 247 P HA 0.071 nan 4.420 nan 0.000 0.236 247 P C 0.515 177.812 177.300 -0.004 0.000 1.177 247 P CA 0.903 64.002 63.100 -0.002 0.000 0.773 247 P CB 0.065 31.762 31.700 -0.005 0.000 0.878 248 N N 0.154 118.855 118.700 0.002 0.000 2.553 248 N HA 0.032 4.768 4.740 -0.007 0.000 0.298 248 N C 1.113 176.630 175.510 0.012 0.000 1.596 248 N CA -0.263 52.788 53.050 0.002 0.000 0.910 248 N CB 0.143 38.633 38.487 0.004 0.000 1.336 248 N HN 0.219 nan 8.380 nan 0.000 0.497 249 E N 0.592 120.795 120.200 0.004 0.000 2.097 249 E HA -0.338 4.007 4.350 -0.007 0.000 0.196 249 E C 1.428 178.024 176.600 -0.007 0.000 1.000 249 E CA 1.220 57.628 56.400 0.013 0.000 0.804 249 E CB 0.032 29.735 29.700 0.004 0.000 0.740 249 E HN 0.568 nan 8.360 nan 0.000 0.454 250 E N 1.122 121.282 120.200 -0.067 0.000 2.047 250 E HA -0.181 4.165 4.350 -0.007 0.000 0.191 250 E C 2.157 178.819 176.600 0.103 0.000 0.987 250 E CA 1.135 57.496 56.400 -0.064 0.000 0.799 250 E CB -0.194 29.419 29.700 -0.144 0.000 0.752 250 E HN 0.353 nan 8.360 nan 0.000 0.449 251 A N 1.203 124.067 122.820 0.073 0.000 1.902 251 A HA -0.209 4.107 4.320 -0.007 0.000 0.217 251 A C 1.820 179.483 177.584 0.131 0.000 1.181 251 A CA 1.908 54.004 52.037 0.097 0.000 0.623 251 A CB -0.592 18.443 19.000 0.057 0.000 0.818 251 A HN 0.295 nan 8.150 nan 0.000 0.443 252 D N 0.026 120.494 120.400 0.113 0.000 2.178 252 D HA -0.011 4.625 4.640 -0.007 0.000 0.201 252 D C 2.175 178.597 176.300 0.204 0.000 0.980 252 D CA 1.377 55.468 54.000 0.152 0.000 0.842 252 D CB -0.376 40.489 40.800 0.109 0.000 0.948 252 D HN 0.432 nan 8.370 nan 0.000 0.472 253 A N 0.594 123.518 122.820 0.174 0.000 1.873 253 A HA -0.100 4.216 4.320 -0.007 0.000 0.215 253 A C 2.325 180.002 177.584 0.155 0.000 1.186 253 A CA 0.839 52.984 52.037 0.181 0.000 0.616 253 A CB -0.745 18.405 19.000 0.250 0.000 0.823 253 A HN 0.210 nan 8.150 nan 0.000 0.442 254 L N -1.878 119.450 121.223 0.175 0.000 2.131 254 L HA -0.185 4.151 4.340 -0.007 0.000 0.210 254 L C 2.595 179.517 176.870 0.087 0.000 1.092 254 L CA 1.677 56.579 54.840 0.103 0.000 0.759 254 L CB -0.692 41.435 42.059 0.114 0.000 0.903 254 L HN 0.628 nan 8.230 nan 0.000 0.435 255 Y N 0.886 121.212 120.300 0.043 0.000 2.114 255 Y HA -0.289 4.257 4.550 -0.008 0.000 0.284 255 Y C 2.390 178.306 175.900 0.027 0.000 1.143 255 Y CA 1.651 59.770 58.100 0.032 0.000 1.135 255 Y CB -0.326 38.153 38.460 0.032 0.000 0.980 255 Y HN 0.026 nan 8.280 nan 0.000 0.499 256 L N 0.652 121.816 121.223 -0.099 0.000 2.012 256 L HA -0.206 4.130 4.340 -0.007 0.000 0.210 256 L C 2.248 179.010 176.870 -0.179 0.000 1.073 256 L CA 1.911 56.645 54.840 -0.177 0.000 0.748 256 L CB -0.926 41.142 42.059 0.015 0.000 0.891 256 L HN 0.415 nan 8.230 nan 0.000 0.431 257 I N -0.671 119.837 120.570 -0.103 0.000 2.226 257 I HA -0.286 3.880 4.170 -0.007 0.000 0.245 257 I C 2.427 178.507 176.117 -0.061 0.000 1.100 257 I CA 1.403 62.648 61.300 -0.090 0.000 1.374 257 I CB -0.418 37.531 38.000 -0.084 0.000 1.057 257 I HN 0.372 nan 8.210 nan 0.000 0.413 258 E N 0.477 120.615 120.200 -0.104 0.000 2.077 258 E HA -0.221 4.124 4.350 -0.007 0.000 0.193 258 E C 2.131 178.658 176.600 -0.122 0.000 0.989 258 E CA 0.983 57.328 56.400 -0.092 0.000 0.800 258 E CB 0.008 29.655 29.700 -0.089 0.000 0.746 258 E HN 0.394 nan 8.360 nan 0.000 0.452 259 E N 0.628 120.676 120.200 -0.253 0.000 2.077 259 E HA -0.149 4.197 4.350 -0.007 0.000 0.193 259 E C 2.278 178.817 176.600 -0.102 0.000 0.989 259 E CA 0.660 56.924 56.400 -0.228 0.000 0.800 259 E CB -0.174 29.294 29.700 -0.387 0.000 0.746 259 E HN 0.308 nan 8.360 nan 0.000 0.452 260 L N 0.448 121.628 121.223 -0.071 0.000 2.046 260 L HA -0.156 4.179 4.340 -0.007 0.000 0.208 260 L C 2.541 179.479 176.870 0.113 0.000 1.077 260 L CA 1.122 55.970 54.840 0.013 0.000 0.747 260 L CB -0.549 41.511 42.059 0.001 0.000 0.896 260 L HN 0.054 nan 8.230 nan 0.000 0.432 261 A N 0.219 123.126 122.820 0.146 0.000 1.978 261 A HA -0.232 4.083 4.320 -0.007 0.000 0.220 261 A C 2.265 179.866 177.584 0.028 0.000 1.170 261 A CA 1.678 53.771 52.037 0.094 0.000 0.636 261 A CB -0.388 18.629 19.000 0.029 0.000 0.810 261 A HN 0.366 nan 8.150 nan 0.000 0.448 262 K N -0.960 119.449 120.400 0.014 0.000 2.280 262 K HA -0.119 4.197 4.320 -0.007 0.000 0.202 262 K C 1.791 178.387 176.600 -0.008 0.000 1.047 262 K CA 1.312 57.599 56.287 0.000 0.000 0.942 262 K CB -0.092 32.399 32.500 -0.014 0.000 0.739 262 K HN 0.235 nan 8.250 nan 0.000 0.457 263 R N -0.272 120.226 120.500 -0.004 0.000 2.297 263 R HA 0.062 4.398 4.340 -0.007 0.000 0.197 263 R C 0.794 177.080 176.300 -0.025 0.000 0.943 263 R CA 0.582 56.674 56.100 -0.013 0.000 1.038 263 R CB 0.032 30.324 30.300 -0.013 0.000 0.957 263 R HN 0.322 nan 8.270 nan 0.000 0.484 264 G N 1.988 110.768 108.800 -0.034 0.000 2.323 264 G HA2 -0.290 3.665 3.960 -0.007 0.000 0.292 264 G HA3 -0.290 3.665 3.960 -0.007 0.000 0.292 264 G C 0.336 175.194 174.900 -0.070 0.000 1.040 264 G CA 0.598 45.652 45.100 -0.077 0.000 0.942 264 G HN 0.478 nan 8.290 nan 0.000 0.506 265 I N -3.188 117.374 120.570 -0.014 0.000 3.004 265 I HA 0.605 4.771 4.170 -0.007 0.000 0.287 265 I C 1.636 177.770 176.117 0.028 0.000 1.144 265 I CA -0.277 61.023 61.300 -0.001 0.000 1.353 265 I CB 0.402 38.417 38.000 0.025 0.000 1.417 265 I HN 0.137 nan 8.210 nan 0.000 0.602 266 A N 3.137 125.943 122.820 -0.023 0.000 1.877 266 A HA -0.012 4.303 4.320 -0.007 0.000 0.216 266 A C 0.682 178.424 177.584 0.263 0.000 1.186 266 A CA 1.869 53.930 52.037 0.041 0.000 0.620 266 A CB -0.637 18.348 19.000 -0.025 0.000 0.822 266 A HN 0.950 nan 8.150 nan 0.000 0.443 267 Y N -4.521 115.896 120.300 0.194 0.000 2.656 267 Y HA 0.649 5.195 4.550 -0.007 0.000 0.334 267 Y C -1.501 174.401 175.900 0.003 0.000 1.179 267 Y CA -2.423 55.816 58.100 0.231 0.000 1.050 267 Y CB 0.644 39.160 38.460 0.093 0.000 1.308 267 Y HN 0.129 nan 8.280 nan 0.000 0.456 268 L N 3.131 124.391 121.223 0.062 0.000 2.325 268 L HA 0.515 4.851 4.340 -0.007 0.000 0.281 268 L C -1.421 175.479 176.870 0.050 0.000 1.004 268 L CA -0.377 54.273 54.840 -0.317 0.000 0.823 268 L CB 1.159 42.568 42.059 -1.082 0.000 1.236 268 L HN 0.936 nan 8.230 nan 0.000 0.415 269 H N 5.938 125.024 119.070 0.025 0.000 2.595 269 H HA 0.502 5.054 4.556 -0.007 0.000 0.313 269 H C -1.048 174.231 175.328 -0.082 0.000 1.023 269 H CA -0.875 55.163 56.048 -0.017 0.000 1.218 269 H CB 0.992 30.799 29.762 0.075 0.000 1.403 269 H HN 0.621 nan 8.280 nan 0.000 0.477 270 M N 4.127 123.828 119.600 0.168 0.000 2.061 270 M HA 0.105 4.581 4.480 -0.007 0.000 0.346 270 M C -0.071 176.253 176.300 0.039 0.000 1.112 270 M CA -0.461 54.880 55.300 0.068 0.000 1.021 270 M CB 1.666 34.341 32.600 0.125 0.000 1.530 270 M HN 0.428 nan 8.290 nan 0.000 0.437 271 S N 2.693 118.365 115.700 -0.047 0.000 2.400 271 S HA 0.152 4.617 4.470 -0.007 0.000 0.295 271 S C 0.877 175.569 174.600 0.154 0.000 1.113 271 S CA -0.388 57.835 58.200 0.038 0.000 1.064 271 S CB 0.301 63.541 63.200 0.066 0.000 0.990 271 S HN 0.747 nan 8.310 nan 0.000 0.502 272 E N 2.706 122.966 120.200 0.099 0.000 2.152 272 E HA 0.009 4.354 4.350 -0.007 0.000 0.192 272 E C 0.777 177.577 176.600 0.332 0.000 0.983 272 E CA 0.592 56.997 56.400 0.009 0.000 0.818 272 E CB 0.249 29.700 29.700 -0.414 0.000 0.758 272 E HN 0.612 nan 8.360 nan 0.000 0.467 273 T N -0.725 114.041 114.554 0.354 0.000 2.843 273 T HA 0.081 4.427 4.350 -0.007 0.000 0.302 273 T C -1.643 173.238 174.700 0.301 0.000 1.232 273 T CA -1.057 61.201 62.100 0.264 0.000 1.009 273 T CB 1.805 70.733 68.868 0.101 0.000 1.254 273 T HN -0.079 nan 8.240 nan 0.000 0.504 274 D N 1.244 121.588 120.400 -0.093 0.000 2.358 274 D HA 0.174 4.810 4.640 -0.007 0.000 0.244 274 D C 1.532 177.851 176.300 0.032 0.000 1.163 274 D CA -0.305 53.664 54.000 -0.051 0.000 0.945 274 D CB 1.024 41.635 40.800 -0.315 0.000 1.152 274 D HN 0.574 nan 8.370 nan 0.000 0.451 275 L N 1.770 123.032 121.223 0.064 0.000 2.265 275 L HA -0.158 4.178 4.340 -0.007 0.000 0.215 275 L C 2.255 179.159 176.870 0.057 0.000 1.117 275 L CA 1.062 55.953 54.840 0.085 0.000 0.782 275 L CB -0.298 41.832 42.059 0.119 0.000 0.914 275 L HN 0.412 nan 8.230 nan 0.000 0.441 276 A N -0.364 122.469 122.820 0.022 0.000 2.208 276 A HA 0.410 4.726 4.320 -0.007 0.000 0.209 276 A C 1.193 178.771 177.584 -0.010 0.000 1.161 276 A CA 0.730 52.771 52.037 0.008 0.000 0.782 276 A CB -0.283 18.712 19.000 -0.007 0.000 0.816 276 A HN 0.460 nan 8.150 nan 0.000 0.477 277 G N -3.040 105.748 108.800 -0.020 0.000 2.603 277 G HA2 0.494 4.450 3.960 -0.007 0.000 0.686 277 G HA3 0.494 4.450 3.960 -0.007 0.000 0.686 277 G C -0.043 174.821 174.900 -0.060 0.000 1.286 277 G CA -0.487 44.600 45.100 -0.020 0.000 0.871 277 G HN 2.011 nan 8.290 nan 0.000 0.568 278 G N -0.948 107.834 108.800 -0.030 0.000 2.356 278 G HA2 0.633 4.589 3.960 -0.007 0.000 0.294 278 G HA3 0.633 4.589 3.960 -0.007 0.000 0.294 278 G C -0.878 174.031 174.900 0.015 0.000 1.423 278 G CA -0.394 44.687 45.100 -0.033 0.000 0.806 278 G HN 0.714 nan 8.290 nan 0.000 0.527 279 K N 1.666 122.080 120.400 0.024 0.000 2.412 279 K HA 0.286 4.602 4.320 -0.007 0.000 0.281 279 K C -1.855 174.808 176.600 0.105 0.000 1.027 279 K CA -0.752 55.560 56.287 0.041 0.000 0.989 279 K CB 0.735 33.245 32.500 0.016 0.000 0.935 279 K HN 0.332 nan 8.250 nan 0.000 0.475 280 P HA 0.001 nan 4.420 nan 0.000 0.275 280 P C -0.895 176.555 177.300 0.250 0.000 1.227 280 P CA -0.200 62.988 63.100 0.147 0.000 0.781 280 P CB 0.398 32.139 31.700 0.067 0.000 0.906 281 Y N 0.911 121.251 120.300 0.066 0.000 2.610 281 Y HA 0.034 4.580 4.550 -0.007 0.000 0.332 281 Y C 1.717 177.686 175.900 0.115 0.000 1.201 281 Y CA -0.162 58.016 58.100 0.130 0.000 1.465 281 Y CB -0.011 38.590 38.460 0.235 0.000 1.283 281 Y HN 0.351 nan 8.280 nan 0.000 0.563 282 S N 1.593 117.434 115.700 0.234 0.000 2.617 282 S HA 0.209 4.675 4.470 -0.007 0.000 0.269 282 S C 0.855 175.573 174.600 0.197 0.000 1.292 282 S CA -0.759 57.540 58.200 0.165 0.000 1.010 282 S CB 1.195 64.461 63.200 0.109 0.000 0.944 282 S HN 0.737 nan 8.310 nan 0.000 0.536 283 E N 0.984 121.261 120.200 0.129 0.000 2.204 283 E HA -0.102 4.244 4.350 -0.007 0.000 0.194 283 E C 2.203 178.861 176.600 0.096 0.000 0.989 283 E CA 0.984 57.448 56.400 0.106 0.000 0.824 283 E CB -0.340 29.400 29.700 0.067 0.000 0.756 283 E HN 0.822 nan 8.360 nan 0.000 0.477 284 A N 0.953 123.835 122.820 0.103 0.000 1.877 284 A HA -0.192 4.124 4.320 -0.007 0.000 0.216 284 A C 1.928 179.582 177.584 0.117 0.000 1.186 284 A CA 1.046 53.137 52.037 0.091 0.000 0.620 284 A CB -0.642 18.410 19.000 0.086 0.000 0.822 284 A HN 0.349 nan 8.150 nan 0.000 0.443 285 F N 0.763 120.714 119.950 0.001 0.000 2.146 285 F HA -0.097 4.426 4.527 -0.007 0.000 0.298 285 F C 2.332 178.138 175.800 0.010 0.000 1.096 285 F CA 1.565 59.548 58.000 -0.027 0.000 1.275 285 F CB -0.272 38.663 39.000 -0.107 0.000 1.008 285 F HN 0.110 nan 8.300 nan 0.000 0.480 286 R N -0.184 120.317 120.500 0.002 0.000 2.120 286 R HA -0.161 4.175 4.340 -0.007 0.000 0.234 286 R C 2.224 178.462 176.300 -0.103 0.000 1.123 286 R CA 1.433 57.503 56.100 -0.051 0.000 0.975 286 R CB -0.440 29.922 30.300 0.102 0.000 0.866 286 R HN 0.408 nan 8.270 nan 0.000 0.446 287 Q N 0.705 120.472 119.800 -0.055 0.000 2.079 287 Q HA -0.107 4.229 4.340 -0.007 0.000 0.200 287 Q C 1.892 177.842 176.000 -0.085 0.000 0.974 287 Q CA 1.258 57.034 55.803 -0.045 0.000 0.840 287 Q CB -0.034 28.700 28.738 -0.008 0.000 0.898 287 Q HN 0.349 nan 8.270 nan 0.000 0.430 288 K N 0.151 120.479 120.400 -0.121 0.000 2.147 288 K HA -0.071 4.245 4.320 -0.007 0.000 0.205 288 K C 2.158 178.637 176.600 -0.201 0.000 1.049 288 K CA 0.972 57.182 56.287 -0.128 0.000 0.936 288 K CB 0.054 32.502 32.500 -0.087 0.000 0.722 288 K HN -0.002 nan 8.250 nan 0.000 0.446 289 V N 1.018 120.723 119.914 -0.348 0.000 2.379 289 V HA -0.181 3.934 4.120 -0.007 0.000 0.245 289 V C 2.303 178.312 176.094 -0.142 0.000 1.044 289 V CA 1.501 63.614 62.300 -0.312 0.000 1.036 289 V CB -0.373 31.184 31.823 -0.444 0.000 0.664 289 V HN 0.205 nan 8.190 nan 0.000 0.453 290 R N 1.655 122.089 120.500 -0.109 0.000 2.091 290 R HA -0.202 4.134 4.340 -0.007 0.000 0.238 290 R C 2.207 178.477 176.300 -0.049 0.000 1.136 290 R CA 2.164 58.238 56.100 -0.043 0.000 0.959 290 R CB -0.616 29.666 30.300 -0.030 0.000 0.856 290 R HN 0.781 nan 8.270 nan 0.000 0.437 291 E N -0.648 119.516 120.200 -0.059 0.000 2.418 291 E HA -0.129 4.217 4.350 -0.007 0.000 0.197 291 E C 1.416 177.956 176.600 -0.100 0.000 1.026 291 E CA 0.659 57.030 56.400 -0.048 0.000 0.862 291 E CB -0.029 29.658 29.700 -0.021 0.000 0.799 291 E HN 0.307 nan 8.360 nan 0.000 0.518 292 R N -0.708 119.717 120.500 -0.124 0.000 2.282 292 R HA 0.200 4.536 4.340 -0.007 0.000 0.195 292 R C -0.348 175.812 176.300 -0.234 0.000 0.909 292 R CA -0.056 55.955 56.100 -0.149 0.000 1.039 292 R CB 0.385 30.640 30.300 -0.075 0.000 1.015 292 R HN 0.076 nan 8.270 nan 0.000 0.513 293 F N 0.459 120.165 119.950 -0.408 0.000 2.482 293 F HA 0.299 4.822 4.527 -0.007 0.000 0.331 293 F C 0.557 176.092 175.800 -0.443 0.000 1.115 293 F CA -1.091 56.678 58.000 -0.385 0.000 0.955 293 F CB 1.145 40.033 39.000 -0.186 0.000 1.136 293 F HN -0.027 nan 8.300 nan 0.000 0.452 294 H N 3.746 122.397 119.070 -0.698 0.000 2.520 294 H HA 0.328 4.880 4.556 -0.007 0.000 0.284 294 H C 0.797 175.805 175.328 -0.535 0.000 1.037 294 H CA 0.384 56.148 56.048 -0.473 0.000 1.168 294 H CB 0.269 29.836 29.762 -0.325 0.000 1.497 294 H HN 0.678 nan 8.280 nan 0.000 0.547 295 G N 0.177 108.463 108.800 -0.857 0.000 2.971 295 G HA2 0.382 4.338 3.960 -0.007 0.000 0.235 295 G HA3 0.382 4.338 3.960 -0.007 0.000 0.235 295 G C -0.531 174.439 174.900 0.117 0.000 1.351 295 G CA -0.465 44.441 45.100 -0.322 0.000 1.039 295 G HN 0.040 nan 8.290 nan 0.000 0.563 296 V N 0.565 120.637 119.914 0.263 0.000 2.637 296 V HA 0.262 4.378 4.120 -0.007 0.000 0.296 296 V C 0.039 176.297 176.094 0.274 0.000 1.046 296 V CA 0.212 62.639 62.300 0.213 0.000 1.066 296 V CB 0.990 32.901 31.823 0.147 0.000 0.968 296 V HN 0.347 nan 8.190 nan 0.000 0.483 297 I N 6.005 126.636 120.570 0.101 0.000 2.362 297 I HA 0.461 4.627 4.170 -0.007 0.000 0.289 297 I C -0.462 175.568 176.117 -0.146 0.000 0.994 297 I CA -0.328 60.977 61.300 0.008 0.000 1.158 297 I CB 1.618 39.629 38.000 0.019 0.000 1.315 297 I HN 0.420 nan 8.210 nan 0.000 0.451 298 I N 5.405 125.845 120.570 -0.217 0.000 2.354 298 I HA 0.432 4.598 4.170 -0.007 0.000 0.292 298 I C 0.667 176.597 176.117 -0.311 0.000 0.989 298 I CA -0.405 60.643 61.300 -0.420 0.000 1.188 298 I CB 1.708 39.275 38.000 -0.722 0.000 1.342 298 I HN 0.573 nan 8.210 nan 0.000 0.457 299 G N 4.321 112.866 108.800 -0.425 0.000 2.389 299 G HA2 0.795 4.750 3.960 -0.007 0.000 0.317 299 G HA3 0.795 4.750 3.960 -0.007 0.000 0.317 299 G C -0.959 173.557 174.900 -0.640 0.000 1.137 299 G CA -0.372 44.496 45.100 -0.387 0.000 0.870 299 G HN 0.812 nan 8.290 nan 0.000 0.496 300 A N -0.353 122.314 122.820 -0.255 0.000 2.604 300 A HA 0.954 5.269 4.320 -0.007 0.000 0.295 300 A C -0.103 177.594 177.584 0.189 0.000 1.067 300 A CA -0.007 51.952 52.037 -0.131 0.000 0.683 300 A CB 1.479 20.531 19.000 0.086 0.000 1.281 300 A HN 2.543 nan 8.150 nan 0.000 0.407 301 G N -0.105 108.845 108.800 0.249 0.000 2.673 301 G HA2 0.566 4.521 3.960 -0.007 0.000 0.566 301 G HA3 0.566 4.521 3.960 -0.007 0.000 0.566 301 G C 0.620 175.662 174.900 0.237 0.000 1.170 301 G CA 0.854 46.095 45.100 0.235 0.000 1.242 301 G HN 2.649 nan 8.290 nan 0.000 0.568 302 A N 0.194 123.142 122.820 0.213 0.000 2.783 302 A HA -0.171 4.145 4.320 -0.007 0.000 0.292 302 A C 0.619 178.315 177.584 0.186 0.000 1.495 302 A CA 1.624 53.767 52.037 0.177 0.000 0.787 302 A CB -2.060 17.001 19.000 0.102 0.000 1.017 302 A HN 2.009 nan 8.150 nan 0.000 0.516 303 Y N 0.428 120.782 120.300 0.089 0.000 2.379 303 Y HA 0.431 4.977 4.550 -0.007 0.000 0.337 303 Y C 1.548 177.594 175.900 0.244 0.000 1.238 303 Y CA 1.130 59.285 58.100 0.092 0.000 1.405 303 Y CB 0.797 39.217 38.460 -0.067 0.000 1.310 303 Y HN 0.662 nan 8.280 nan 0.000 0.569 304 T N -1.416 113.316 114.554 0.297 0.000 2.932 304 T HA 0.631 4.977 4.350 -0.007 0.000 0.289 304 T C 0.887 175.757 174.700 0.283 0.000 1.039 304 T CA -0.440 61.799 62.100 0.232 0.000 1.024 304 T CB 1.687 70.609 68.868 0.091 0.000 1.090 304 T HN 0.697 nan 8.240 nan 0.000 0.496 305 A N 1.100 124.036 122.820 0.193 0.000 1.917 305 A HA -0.110 4.206 4.320 -0.007 0.000 0.219 305 A C 2.073 179.730 177.584 0.122 0.000 1.182 305 A CA 1.969 54.109 52.037 0.171 0.000 0.633 305 A CB -1.095 17.945 19.000 0.066 0.000 0.819 305 A HN 0.914 nan 8.150 nan 0.000 0.448 306 E N -0.235 120.014 120.200 0.082 0.000 2.058 306 E HA -0.186 4.160 4.350 -0.007 0.000 0.194 306 E C 2.012 178.639 176.600 0.045 0.000 0.997 306 E CA 1.637 58.067 56.400 0.050 0.000 0.801 306 E CB -0.231 29.488 29.700 0.031 0.000 0.746 306 E HN 0.716 nan 8.360 nan 0.000 0.450 307 K N 0.158 120.585 120.400 0.045 0.000 2.097 307 K HA -0.086 4.230 4.320 -0.007 0.000 0.206 307 K C 2.043 178.695 176.600 0.085 0.000 1.049 307 K CA 1.176 57.459 56.287 -0.007 0.000 0.933 307 K CB -0.122 32.282 32.500 -0.160 0.000 0.717 307 K HN 0.147 nan 8.250 nan 0.000 0.442 308 A N 1.613 124.557 122.820 0.205 0.000 1.858 308 A HA -0.165 4.151 4.320 -0.007 0.000 0.216 308 A C 1.928 179.539 177.584 0.045 0.000 1.190 308 A CA 1.558 53.702 52.037 0.178 0.000 0.617 308 A CB -0.487 18.587 19.000 0.124 0.000 0.827 308 A HN 0.341 nan 8.150 nan 0.000 0.443 309 E N -0.122 120.094 120.200 0.027 0.000 2.110 309 E HA -0.224 4.122 4.350 -0.007 0.000 0.193 309 E C 1.678 178.279 176.600 0.002 0.000 0.988 309 E CA 1.595 57.991 56.400 -0.007 0.000 0.804 309 E CB -0.429 29.271 29.700 0.001 0.000 0.745 309 E HN 0.763 nan 8.360 nan 0.000 0.458 310 D N 0.353 120.762 120.400 0.015 0.000 2.097 310 D HA -0.103 4.533 4.640 -0.007 0.000 0.195 310 D C 2.077 178.383 176.300 0.011 0.000 0.989 310 D CA 0.857 54.863 54.000 0.010 0.000 0.827 310 D CB -0.014 40.790 40.800 0.006 0.000 0.966 310 D HN 0.074 nan 8.370 nan 0.000 0.456 311 L N -0.028 121.209 121.223 0.024 0.000 2.179 311 L HA 0.027 4.363 4.340 -0.007 0.000 0.208 311 L C 2.433 179.305 176.870 0.003 0.000 1.096 311 L CA 0.367 55.224 54.840 0.028 0.000 0.779 311 L CB -0.208 41.892 42.059 0.069 0.000 0.922 311 L HN 0.159 nan 8.230 nan 0.000 0.443 312 I N -0.051 120.508 120.570 -0.018 0.000 2.315 312 I HA -0.162 4.004 4.170 -0.007 0.000 0.248 312 I C 2.571 178.668 176.117 -0.033 0.000 1.117 312 I CA 1.314 62.585 61.300 -0.049 0.000 1.404 312 I CB -0.668 37.280 38.000 -0.087 0.000 1.071 312 I HN 0.254 nan 8.210 nan 0.000 0.419 313 G N 0.838 109.626 108.800 -0.020 0.000 2.408 313 G HA2 -0.201 3.754 3.960 -0.007 0.000 0.217 313 G HA3 -0.201 3.754 3.960 -0.007 0.000 0.217 313 G C 1.635 176.531 174.900 -0.006 0.000 1.150 313 G CA 0.355 45.448 45.100 -0.012 0.000 0.776 313 G HN 0.326 nan 8.290 nan 0.000 0.542 314 K N 0.164 120.563 120.400 -0.002 0.000 2.525 314 K HA 0.197 4.513 4.320 -0.007 0.000 0.192 314 K C 1.575 178.176 176.600 0.000 0.000 1.029 314 K CA 0.340 56.629 56.287 0.003 0.000 1.029 314 K CB 0.097 32.603 32.500 0.010 0.000 0.814 314 K HN 0.305 nan 8.250 nan 0.000 0.503 315 G N 1.551 110.347 108.800 -0.007 0.000 2.179 315 G HA2 -0.271 3.684 3.960 -0.007 0.000 0.257 315 G HA3 -0.271 3.684 3.960 -0.007 0.000 0.257 315 G C 0.577 175.473 174.900 -0.007 0.000 1.010 315 G CA 0.197 45.291 45.100 -0.010 0.000 0.736 315 G HN 0.291 nan 8.290 nan 0.000 0.513 316 L N -0.666 120.555 121.223 -0.003 0.000 2.307 316 L HA 0.405 4.740 4.340 -0.007 0.000 0.211 316 L C 1.649 178.516 176.870 -0.004 0.000 1.099 316 L CA 1.112 55.954 54.840 0.003 0.000 0.816 316 L CB -0.113 41.959 42.059 0.022 0.000 0.952 316 L HN 0.627 nan 8.230 nan 0.000 0.455 317 I N -5.881 114.675 120.570 -0.023 0.000 3.074 317 I HA 0.368 4.534 4.170 -0.007 0.000 0.310 317 I C -0.506 175.552 176.117 -0.099 0.000 1.153 317 I CA -0.780 60.484 61.300 -0.061 0.000 0.993 317 I CB 2.147 40.097 38.000 -0.083 0.000 1.237 317 I HN -0.213 nan 8.210 nan 0.000 0.443 318 D N 1.798 122.110 120.400 -0.147 0.000 2.431 318 D HA 0.379 5.014 4.640 -0.007 0.000 0.227 318 D C 0.495 176.607 176.300 -0.312 0.000 1.030 318 D CA 0.608 54.504 54.000 -0.174 0.000 0.897 318 D CB 1.508 42.237 40.800 -0.119 0.000 1.058 318 D HN 0.681 nan 8.370 nan 0.000 0.500 319 A N 0.361 122.902 122.820 -0.466 0.000 2.602 319 A HA 0.586 4.902 4.320 -0.007 0.000 0.290 319 A C -1.648 175.460 177.584 -0.793 0.000 1.114 319 A CA -0.589 50.986 52.037 -0.770 0.000 0.683 319 A CB 2.203 20.352 19.000 -1.418 0.000 1.281 319 A HN -0.064 nan 8.150 nan 0.000 0.416 320 V N 0.094 119.471 119.914 -0.895 0.000 2.656 320 V HA 0.795 4.911 4.120 -0.007 0.000 0.307 320 V C -0.151 175.391 176.094 -0.921 0.000 1.051 320 V CA 0.050 61.754 62.300 -0.992 0.000 0.893 320 V CB 1.511 32.686 31.823 -1.081 0.000 0.999 320 V HN 1.957 nan 8.190 nan 0.000 0.426 321 A N 6.469 128.817 122.820 -0.786 0.000 2.260 321 A HA 0.832 5.148 4.320 -0.007 0.000 0.314 321 A C -1.061 176.287 177.584 -0.394 0.000 1.257 321 A CA -0.321 51.479 52.037 -0.395 0.000 0.871 321 A CB 0.292 19.180 19.000 -0.187 0.000 1.166 321 A HN 0.726 nan 8.150 nan 0.000 0.522 322 F N 1.973 121.980 119.950 0.094 0.000 2.420 322 F HA 0.547 5.070 4.527 -0.007 0.000 0.342 322 F C 1.266 177.168 175.800 0.170 0.000 1.113 322 F CA 0.339 58.413 58.000 0.122 0.000 1.059 322 F CB 2.135 41.201 39.000 0.109 0.000 1.128 322 F HN 0.666 nan 8.300 nan 0.000 0.475 323 G N 2.526 111.493 108.800 0.279 0.000 2.680 323 G HA2 0.017 3.973 3.960 -0.007 0.000 0.224 323 G HA3 0.017 3.973 3.960 -0.007 0.000 0.224 323 G C 1.461 176.410 174.900 0.081 0.000 1.454 323 G CA -0.177 45.018 45.100 0.160 0.000 0.900 323 G HN 0.527 nan 8.290 nan 0.000 0.570 324 R N 0.598 121.114 120.500 0.025 0.000 2.127 324 R HA -0.051 4.285 4.340 -0.007 0.000 0.238 324 R C 2.029 178.296 176.300 -0.055 0.000 1.134 324 R CA 1.498 57.556 56.100 -0.069 0.000 0.975 324 R CB -0.159 30.169 30.300 0.048 0.000 0.865 324 R HN 0.252 nan 8.270 nan 0.000 0.447 325 D N -0.587 119.807 120.400 -0.010 0.000 2.219 325 D HA -0.156 4.480 4.640 -0.007 0.000 0.205 325 D C 1.377 177.546 176.300 -0.217 0.000 0.970 325 D CA 1.151 55.070 54.000 -0.134 0.000 0.851 325 D CB -0.076 40.591 40.800 -0.222 0.000 0.943 325 D HN 0.223 nan 8.370 nan 0.000 0.488 326 Y N 0.761 121.006 120.300 -0.091 0.000 2.395 326 Y HA 0.062 4.608 4.550 -0.007 0.000 0.293 326 Y C 2.254 178.035 175.900 -0.199 0.000 1.123 326 Y CA 0.180 58.211 58.100 -0.115 0.000 1.227 326 Y CB -0.120 38.315 38.460 -0.041 0.000 1.012 326 Y HN -0.058 nan 8.280 nan 0.000 0.552 327 I N -0.969 119.554 120.570 -0.079 0.000 2.226 327 I HA -0.328 3.837 4.170 -0.007 0.000 0.245 327 I C 2.284 178.067 176.117 -0.557 0.000 1.100 327 I CA 1.565 62.752 61.300 -0.189 0.000 1.374 327 I CB -0.407 37.384 38.000 -0.348 0.000 1.057 327 I HN 0.169 nan 8.210 nan 0.000 0.413 328 A N -0.400 121.999 122.820 -0.702 0.000 2.195 328 A HA 0.094 4.410 4.320 -0.007 0.000 0.210 328 A C 0.621 177.882 177.584 -0.539 0.000 1.165 328 A CA 0.314 51.631 52.037 -1.200 0.000 0.806 328 A CB -0.071 18.559 19.000 -0.616 0.000 0.847 328 A HN 0.373 nan 8.150 nan 0.000 0.482 329 N N 0.355 118.856 118.700 -0.333 0.000 2.617 329 N HA 0.187 4.923 4.740 -0.007 0.000 0.263 329 N C -2.550 172.855 175.510 -0.175 0.000 1.074 329 N CA -1.101 51.819 53.050 -0.217 0.000 0.841 329 N CB 1.965 40.293 38.487 -0.264 0.000 1.221 329 N HN 0.052 nan 8.380 nan 0.000 0.529 330 P HA -0.132 nan 4.420 nan 0.000 0.216 330 P C 0.226 177.548 177.300 0.037 0.000 1.150 330 P CA 1.483 64.588 63.100 0.008 0.000 0.837 330 P CB 0.199 31.896 31.700 -0.005 0.000 0.786 331 D N -0.390 119.991 120.400 -0.031 0.000 2.894 331 D HA 0.028 4.664 4.640 -0.007 0.000 0.248 331 D C 1.412 177.647 176.300 -0.107 0.000 1.291 331 D CA -0.653 53.330 54.000 -0.028 0.000 0.840 331 D CB -0.573 40.213 40.800 -0.022 0.000 1.044 331 D HN -0.032 nan 8.370 nan 0.000 0.484 332 L N 0.328 121.393 121.223 -0.263 0.000 2.081 332 L HA -0.212 4.124 4.340 -0.007 0.000 0.212 332 L C 1.901 178.660 176.870 -0.184 0.000 1.080 332 L CA 1.480 56.081 54.840 -0.398 0.000 0.754 332 L CB -0.323 41.174 42.059 -0.938 0.000 0.893 332 L HN 0.065 nan 8.230 nan 0.000 0.433 333 V N -0.082 119.814 119.914 -0.029 0.000 2.255 333 V HA -0.341 3.775 4.120 -0.007 0.000 0.247 333 V C 2.785 178.910 176.094 0.052 0.000 1.051 333 V CA 1.852 64.236 62.300 0.140 0.000 1.018 333 V CB -1.416 30.530 31.823 0.205 0.000 0.641 333 V HN 0.630 nan 8.190 nan 0.000 0.445 334 A N -0.205 122.601 122.820 -0.023 0.000 1.908 334 A HA -0.245 4.071 4.320 -0.007 0.000 0.218 334 A C 2.356 179.877 177.584 -0.104 0.000 1.181 334 A CA 2.003 53.988 52.037 -0.086 0.000 0.627 334 A CB -0.506 18.458 19.000 -0.060 0.000 0.818 334 A HN 0.540 nan 8.150 nan 0.000 0.445 335 R N -0.560 119.887 120.500 -0.087 0.000 2.075 335 R HA 0.001 4.336 4.340 -0.007 0.000 0.232 335 R C 2.051 178.308 176.300 -0.072 0.000 1.126 335 R CA 1.434 57.481 56.100 -0.088 0.000 0.963 335 R CB -0.488 29.747 30.300 -0.108 0.000 0.858 335 R HN 0.501 nan 8.270 nan 0.000 0.435 336 L N 0.440 121.643 121.223 -0.033 0.000 2.093 336 L HA -0.188 4.147 4.340 -0.007 0.000 0.208 336 L C 2.743 179.687 176.870 0.123 0.000 1.085 336 L CA 1.296 56.185 54.840 0.082 0.000 0.755 336 L CB -0.424 41.745 42.059 0.182 0.000 0.904 336 L HN 0.308 nan 8.230 nan 0.000 0.435 337 Q N 0.624 120.317 119.800 -0.179 0.000 2.079 337 Q HA -0.186 4.150 4.340 -0.007 0.000 0.200 337 Q C 1.912 177.729 176.000 -0.306 0.000 0.974 337 Q CA 1.444 56.822 55.803 -0.707 0.000 0.840 337 Q CB 0.212 28.312 28.738 -1.064 0.000 0.898 337 Q HN 0.380 nan 8.270 nan 0.000 0.430 338 K N -0.289 119.995 120.400 -0.192 0.000 2.426 338 K HA 0.024 4.340 4.320 -0.007 0.000 0.193 338 K C -0.221 176.337 176.600 -0.069 0.000 1.028 338 K CA 0.137 56.353 56.287 -0.118 0.000 1.047 338 K CB 0.605 33.045 32.500 -0.100 0.000 0.821 338 K HN -0.017 nan 8.250 nan 0.000 0.513 339 K N -0.681 119.689 120.400 -0.051 0.000 3.167 339 K HA -0.165 4.150 4.320 -0.007 0.000 0.272 339 K C -0.413 176.167 176.600 -0.034 0.000 1.137 339 K CA 0.844 57.116 56.287 -0.026 0.000 0.800 339 K CB -2.586 29.906 32.500 -0.014 0.000 1.253 339 K HN 0.346 nan 8.250 nan 0.000 0.497 340 A N 0.563 123.355 122.820 -0.045 0.000 2.286 340 A HA 0.416 4.732 4.320 -0.007 0.000 0.286 340 A C 0.518 178.077 177.584 -0.042 0.000 1.097 340 A CA -0.371 51.641 52.037 -0.042 0.000 0.821 340 A CB 0.462 19.434 19.000 -0.047 0.000 1.076 340 A HN 0.265 nan 8.150 nan 0.000 0.490 341 E N -0.147 120.034 120.200 -0.032 0.000 2.392 341 E HA 0.331 4.677 4.350 -0.007 0.000 0.259 341 E C -0.722 175.856 176.600 -0.038 0.000 1.108 341 E CA 0.001 56.383 56.400 -0.029 0.000 0.916 341 E CB 0.515 30.205 29.700 -0.016 0.000 0.989 341 E HN 0.490 nan 8.360 nan 0.000 0.432 342 L N 1.912 123.111 121.223 -0.039 0.000 2.352 342 L HA 0.308 4.644 4.340 -0.007 0.000 0.269 342 L C 0.384 177.249 176.870 -0.009 0.000 1.034 342 L CA -1.089 53.722 54.840 -0.049 0.000 0.806 342 L CB 0.784 42.796 42.059 -0.079 0.000 1.244 342 L HN 0.403 nan 8.230 nan 0.000 0.447 343 N N 1.983 120.688 118.700 0.008 0.000 2.508 343 N HA 0.203 4.939 4.740 -0.007 0.000 0.264 343 N C -2.290 173.279 175.510 0.098 0.000 1.216 343 N CA -0.860 52.240 53.050 0.083 0.000 0.943 343 N CB 0.384 38.980 38.487 0.181 0.000 1.113 343 N HN 0.367 nan 8.380 nan 0.000 0.447 344 P HA 0.103 nan 4.420 nan 0.000 0.275 344 P C -0.685 176.752 177.300 0.228 0.000 1.227 344 P CA -0.150 63.027 63.100 0.128 0.000 0.781 344 P CB 0.908 32.664 31.700 0.094 0.000 0.906 345 Q N 1.670 121.586 119.800 0.193 0.000 2.327 345 Q HA 0.269 4.605 4.340 -0.007 0.000 0.254 345 Q C 0.187 176.332 176.000 0.241 0.000 0.952 345 Q CA -0.007 55.968 55.803 0.285 0.000 0.884 345 Q CB 0.958 29.857 28.738 0.269 0.000 1.224 345 Q HN 0.313 nan 8.270 nan 0.000 0.422 346 R N 2.988 123.685 120.500 0.329 0.000 2.587 346 R HA 0.189 4.524 4.340 -0.007 0.000 0.283 346 R C -2.037 174.169 176.300 -0.157 0.000 1.472 346 R CA -1.616 54.545 56.100 0.102 0.000 1.578 346 R CB 0.727 31.095 30.300 0.113 0.000 1.130 346 R HN 0.471 nan 8.270 nan 0.000 0.602 347 P HA -0.274 nan 4.420 nan 0.000 0.217 347 P C 1.183 178.038 177.300 -0.741 0.000 1.148 347 P CA 1.156 63.408 63.100 -1.413 0.000 0.834 347 P CB 0.284 31.519 31.700 -0.775 0.000 0.783 348 E N 0.235 120.253 120.200 -0.304 0.000 2.265 348 E HA -0.129 4.217 4.350 -0.007 0.000 0.196 348 E C 0.919 177.501 176.600 -0.029 0.000 0.996 348 E CA 1.648 57.977 56.400 -0.118 0.000 0.832 348 E CB -0.887 28.777 29.700 -0.060 0.000 0.756 348 E HN 0.338 nan 8.360 nan 0.000 0.491 349 S N -0.703 114.998 115.700 0.002 0.000 2.575 349 S HA 0.213 4.678 4.470 -0.007 0.000 0.237 349 S C 1.076 175.829 174.600 0.256 0.000 0.975 349 S CA -0.688 57.582 58.200 0.117 0.000 0.960 349 S CB -0.346 62.921 63.200 0.112 0.000 0.822 349 S HN -0.030 nan 8.310 nan 0.000 0.472 350 F N 1.896 121.834 119.950 -0.020 0.000 2.102 350 F HA 0.196 4.718 4.527 -0.008 0.000 0.298 350 F C 0.506 176.140 175.800 -0.277 0.000 1.105 350 F CA -0.300 57.589 58.000 -0.186 0.000 1.239 350 F CB -0.760 38.017 39.000 -0.372 0.000 0.991 350 F HN 0.257 nan 8.300 nan 0.000 0.474 351 Y N -0.380 120.066 120.300 0.242 0.000 2.341 351 Y HA 0.529 5.076 4.550 -0.006 0.000 0.337 351 Y C 0.876 176.808 175.900 0.053 0.000 1.014 351 Y CA -0.758 57.416 58.100 0.123 0.000 1.111 351 Y CB 0.775 39.323 38.460 0.146 0.000 1.194 351 Y HN 0.291 nan 8.280 nan 0.000 0.462 352 G N 1.134 110.028 108.800 0.156 0.000 2.750 352 G HA2 0.305 4.261 3.960 -0.007 0.000 0.228 352 G HA3 0.305 4.261 3.960 -0.007 0.000 0.228 352 G C 0.265 175.153 174.900 -0.020 0.000 1.367 352 G CA -0.143 44.985 45.100 0.047 0.000 0.871 352 G HN 1.826 nan 8.290 nan 0.000 0.560 353 G N -2.017 106.765 108.800 -0.030 0.000 2.488 353 G HA2 0.506 4.462 3.960 -0.007 0.000 0.237 353 G HA3 0.506 4.462 3.960 -0.007 0.000 0.237 353 G C 1.226 176.075 174.900 -0.085 0.000 1.209 353 G CA 1.157 46.233 45.100 -0.039 0.000 0.929 353 G HN 2.767 nan 8.290 nan 0.000 0.578 354 G N -2.497 106.262 108.800 -0.069 0.000 3.253 354 G HA2 0.737 4.692 3.960 -0.007 0.000 0.175 354 G HA3 0.737 4.692 3.960 -0.007 0.000 0.175 354 G C 1.377 176.273 174.900 -0.007 0.000 1.098 354 G CA 1.491 46.550 45.100 -0.067 0.000 0.790 354 G HN 1.962 nan 8.290 nan 0.000 0.648 355 A N -0.496 122.360 122.820 0.061 0.000 1.972 355 A HA 0.094 4.410 4.320 -0.007 0.000 0.219 355 A C 1.271 178.926 177.584 0.119 0.000 1.169 355 A CA 1.761 53.880 52.037 0.138 0.000 0.635 355 A CB -0.634 18.420 19.000 0.090 0.000 0.810 355 A HN 0.575 nan 8.150 nan 0.000 0.446 356 E N -0.574 119.658 120.200 0.053 0.000 2.417 356 E HA 0.323 4.669 4.350 -0.007 0.000 0.261 356 E C 1.010 177.634 176.600 0.041 0.000 1.000 356 E CA 0.524 56.934 56.400 0.016 0.000 0.919 356 E CB -0.153 29.544 29.700 -0.004 0.000 0.955 356 E HN 0.763 nan 8.360 nan 0.000 0.455 357 G N 3.417 112.200 108.800 -0.028 0.000 2.148 357 G HA2 -0.335 3.621 3.960 -0.007 0.000 0.254 357 G HA3 -0.335 3.621 3.960 -0.007 0.000 0.254 357 G C -0.005 175.105 174.900 0.351 0.000 0.981 357 G CA 0.625 45.748 45.100 0.037 0.000 0.670 357 G HN 0.660 nan 8.290 nan 0.000 0.528 358 Y N -0.028 120.341 120.300 0.115 0.000 3.011 358 Y HA 0.242 4.788 4.550 -0.007 0.000 0.231 358 Y C 2.453 178.511 175.900 0.263 0.000 0.983 358 Y CA 2.081 60.264 58.100 0.137 0.000 1.429 358 Y CB 0.156 38.593 38.460 -0.038 0.000 1.491 358 Y HN 0.442 nan 8.280 nan 0.000 0.444 359 T N -2.008 112.639 114.554 0.155 0.000 3.085 359 T HA 0.141 4.487 4.350 -0.007 0.000 0.264 359 T C 0.309 175.061 174.700 0.088 0.000 1.019 359 T CA 0.393 62.539 62.100 0.076 0.000 0.910 359 T CB -0.129 68.772 68.868 0.054 0.000 1.059 359 T HN 0.393 nan 8.240 nan 0.000 0.542 360 D N -0.050 120.387 120.400 0.062 0.000 2.388 360 D HA 0.042 4.678 4.640 -0.007 0.000 0.221 360 D C -0.567 175.703 176.300 -0.049 0.000 1.133 360 D CA -0.630 53.361 54.000 -0.015 0.000 0.831 360 D CB -0.645 40.114 40.800 -0.067 0.000 0.962 360 D HN 0.398 nan 8.370 nan 0.000 0.502 361 Y N 2.304 122.629 120.300 0.041 0.000 2.383 361 Y HA 0.304 4.849 4.550 -0.007 0.000 0.344 361 Y C -1.755 174.152 175.900 0.012 0.000 0.986 361 Y CA -2.153 55.966 58.100 0.033 0.000 1.175 361 Y CB 0.931 39.416 38.460 0.041 0.000 1.152 361 Y HN -0.049 nan 8.280 nan 0.000 0.511 362 P HA 0.133 nan 4.420 nan 0.000 0.274 362 P C -0.484 176.851 177.300 0.059 0.000 1.231 362 P CA -0.237 62.908 63.100 0.076 0.000 0.790 362 P CB 1.455 33.183 31.700 0.047 0.000 0.951 363 S N 0.595 116.314 115.700 0.032 0.000 2.693 363 S HA 0.362 4.828 4.470 -0.007 0.000 0.276 363 S C 0.787 175.390 174.600 0.005 0.000 1.192 363 S CA -0.694 57.513 58.200 0.012 0.000 0.994 363 S CB 0.231 63.435 63.200 0.007 0.000 1.012 363 S HN 0.315 nan 8.310 nan 0.000 0.550 364 L N 0.000 121.218 121.223 -0.008 0.000 2.949 364 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 364 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 364 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502