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 3puf_1_D DATA FIRST_RESID 2 DATA SEQUENCE DLSELERDNT GRCRLSSPVP AVCRKEPCVL GVDEAGRGPV LGPMVYAICY DATA SEQUENCE CPLPRLADLE ALKVADSKTL LESERERLFA KMEDTDFVGW ALDVLSPNLI DATA SEQUENCE STSMLGRVKY NLNSLSHDTA TGLIQYALDQ GVNVTQVFVD TVGMPETYQA DATA SEQUENCE RLQQSFPGIE VTVKAKADAL YPVVSAASIC AKVARDQAVK KWQFVEKLQD DATA SEQUENCE LDTDYGSGYP NDPKTKAWLK EHVEPVFGFP QFVRFSWRTA QTILEKEAED DATA SEQUENCE VIWEDSASXX XXXXXXXXXX XXXXXXXXXX XXSHRYFLER GLESATSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.356 176.300 0.093 0.000 2.045 2 D CA 0.000 54.033 54.000 0.055 0.000 0.868 2 D CB 0.000 40.825 40.800 0.041 0.000 0.688 3 L N -1.223 120.067 121.223 0.111 0.000 2.457 3 L HA 0.901 5.240 4.340 -0.001 0.000 0.252 3 L C 1.345 178.268 176.870 0.089 0.000 1.132 3 L CA -0.104 54.815 54.840 0.131 0.000 0.938 3 L CB -0.861 41.317 42.059 0.197 0.000 1.246 3 L HN 0.400 nan 8.230 nan 0.000 0.476 4 S N 1.761 117.503 115.700 0.070 0.000 2.423 4 S HA -0.133 4.337 4.470 -0.001 0.000 0.231 4 S C 1.460 176.082 174.600 0.036 0.000 1.014 4 S CA 1.356 59.584 58.200 0.046 0.000 0.965 4 S CB -0.255 62.967 63.200 0.036 0.000 0.785 4 S HN 0.696 nan 8.310 nan 0.000 0.495 5 E N 1.081 121.308 120.200 0.046 0.000 2.448 5 E HA -0.042 4.307 4.350 -0.001 0.000 0.203 5 E C 1.253 177.858 176.600 0.008 0.000 1.046 5 E CA 0.519 56.937 56.400 0.030 0.000 0.871 5 E CB -0.387 29.343 29.700 0.050 0.000 0.790 5 E HN 0.694 nan 8.360 nan 0.000 0.545 6 L N -0.399 120.835 121.223 0.018 0.000 2.529 6 L HA 0.086 4.425 4.340 -0.001 0.000 0.223 6 L C 2.323 179.179 176.870 -0.025 0.000 1.113 6 L CA 0.811 55.655 54.840 0.006 0.000 0.861 6 L CB -0.311 41.777 42.059 0.048 0.000 1.012 6 L HN 0.219 nan 8.230 nan 0.000 0.461 7 E N 1.244 121.432 120.200 -0.020 0.000 2.489 7 E HA 0.024 4.374 4.350 -0.001 0.000 0.193 7 E C 1.011 177.565 176.600 -0.076 0.000 1.057 7 E CA 0.079 56.461 56.400 -0.030 0.000 0.866 7 E CB -0.073 29.626 29.700 -0.002 0.000 0.916 7 E HN 0.485 nan 8.360 nan 0.000 0.500 8 R N -0.018 120.423 120.500 -0.099 0.000 2.608 8 R HA 0.456 4.796 4.340 -0.001 0.000 0.255 8 R C -0.555 175.616 176.300 -0.215 0.000 1.086 8 R CA -0.671 55.358 56.100 -0.118 0.000 1.125 8 R CB 0.513 30.768 30.300 -0.075 0.000 1.193 8 R HN 0.231 nan 8.270 nan 0.000 0.553 9 D N 0.179 120.462 120.400 -0.194 0.000 2.399 9 D HA -0.040 4.600 4.640 -0.001 0.000 0.241 9 D C -0.673 175.477 176.300 -0.251 0.000 1.133 9 D CA 0.274 54.123 54.000 -0.251 0.000 0.890 9 D CB 0.607 41.317 40.800 -0.150 0.000 1.201 9 D HN 0.240 nan 8.370 nan 0.000 0.432 10 N N 1.997 120.499 118.700 -0.329 0.000 2.443 10 N HA 0.169 4.909 4.740 -0.001 0.000 0.269 10 N C 0.165 175.631 175.510 -0.073 0.000 0.985 10 N CA -0.302 52.623 53.050 -0.208 0.000 0.921 10 N CB 1.437 39.747 38.487 -0.295 0.000 1.195 10 N HN 0.375 nan 8.380 nan 0.000 0.492 11 T N 1.277 115.815 114.554 -0.026 0.000 2.698 11 T HA 0.090 4.440 4.350 -0.001 0.000 0.260 11 T C 1.167 175.892 174.700 0.042 0.000 1.044 11 T CA 1.591 63.697 62.100 0.009 0.000 1.149 11 T CB 0.113 68.985 68.868 0.006 0.000 0.864 11 T HN 0.668 nan 8.240 nan 0.000 0.419 12 G N -0.262 108.567 108.800 0.048 0.000 3.611 12 G HA2 0.243 4.203 3.960 -0.001 0.000 0.207 12 G HA3 0.243 4.203 3.960 -0.001 0.000 0.207 12 G C 0.164 175.105 174.900 0.068 0.000 1.548 12 G CA -0.499 44.641 45.100 0.065 0.000 0.855 12 G HN 0.352 nan 8.290 nan 0.000 0.804 13 R N -0.113 120.417 120.500 0.050 0.000 2.532 13 R HA 0.583 4.922 4.340 -0.001 0.000 0.297 13 R C -1.858 174.460 176.300 0.030 0.000 0.984 13 R CA -0.487 55.641 56.100 0.046 0.000 0.884 13 R CB 1.845 32.169 30.300 0.041 0.000 1.182 13 R HN 0.181 nan 8.270 nan 0.000 0.442 14 C N 5.427 124.747 119.300 0.032 0.000 2.291 14 C HA 0.488 4.948 4.460 -0.001 0.000 0.322 14 C C -0.139 174.859 174.990 0.012 0.000 1.205 14 C CA -0.630 58.398 59.018 0.018 0.000 1.495 14 C CB 0.163 27.914 27.740 0.019 0.000 2.127 14 C HN 0.899 nan 8.230 nan 0.000 0.452 15 R N 4.823 125.311 120.500 -0.020 0.000 2.254 15 R HA 0.645 4.984 4.340 -0.001 0.000 0.318 15 R C -1.172 175.110 176.300 -0.030 0.000 1.031 15 R CA -0.397 55.660 56.100 -0.072 0.000 0.905 15 R CB 0.579 30.764 30.300 -0.192 0.000 1.050 15 R HN 0.618 nan 8.270 nan 0.000 0.456 16 L N 3.723 124.965 121.223 0.032 0.000 2.406 16 L HA 0.423 4.763 4.340 -0.001 0.000 0.272 16 L C -0.777 176.221 176.870 0.214 0.000 0.980 16 L CA -0.075 54.853 54.840 0.147 0.000 0.831 16 L CB 1.549 43.755 42.059 0.245 0.000 1.253 16 L HN 0.856 nan 8.230 nan 0.000 0.406 17 S N 1.312 117.048 115.700 0.060 0.000 2.595 17 S HA 0.797 5.267 4.470 -0.001 0.000 0.281 17 S C -0.238 174.009 174.600 -0.590 0.000 1.117 17 S CA -0.578 57.536 58.200 -0.143 0.000 0.873 17 S CB 2.037 65.293 63.200 0.093 0.000 1.108 17 S HN 0.571 nan 8.310 nan 0.000 0.477 18 S N 1.057 116.063 115.700 -1.158 0.000 2.652 18 S HA 0.691 5.161 4.470 -0.001 0.000 0.270 18 S C -2.628 171.722 174.600 -0.417 0.000 1.243 18 S CA -1.079 56.483 58.200 -1.064 0.000 0.999 18 S CB -0.191 62.044 63.200 -1.609 0.000 0.973 18 S HN 0.747 nan 8.310 nan 0.000 0.544 19 P HA 0.156 nan 4.420 nan 0.000 0.275 19 P C -0.295 176.970 177.300 -0.059 0.000 1.227 19 P CA -0.478 62.555 63.100 -0.112 0.000 0.781 19 P CB 0.631 32.283 31.700 -0.080 0.000 0.906 20 V N 4.761 124.679 119.914 0.007 0.000 2.446 20 V HA 0.155 4.275 4.120 -0.001 0.000 0.276 20 V C -2.109 174.025 176.094 0.067 0.000 1.030 20 V CA -1.615 60.736 62.300 0.085 0.000 1.033 20 V CB -0.392 31.450 31.823 0.030 0.000 0.993 20 V HN 0.491 nan 8.190 nan 0.000 0.477 21 P HA 0.197 nan 4.420 nan 0.000 0.265 21 P C 0.598 177.942 177.300 0.074 0.000 1.193 21 P CA 0.360 63.512 63.100 0.086 0.000 0.765 21 P CB 0.953 32.727 31.700 0.123 0.000 0.823 22 A N 3.189 126.039 122.820 0.049 0.000 1.940 22 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 22 A C 2.134 179.742 177.584 0.041 0.000 1.176 22 A CA 1.906 53.963 52.037 0.034 0.000 0.631 22 A CB -1.418 17.597 19.000 0.025 0.000 0.814 22 A HN 0.462 nan 8.150 nan 0.000 0.446 23 V N -0.673 119.278 119.914 0.062 0.000 2.407 23 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 23 V C 2.437 178.574 176.094 0.071 0.000 1.055 23 V CA 2.427 64.766 62.300 0.066 0.000 1.049 23 V CB -0.697 31.175 31.823 0.081 0.000 0.662 23 V HN 0.705 nan 8.190 nan 0.000 0.455 24 C N -0.091 119.268 119.300 0.099 0.000 2.432 24 C HA -0.063 4.396 4.460 -0.001 0.000 0.280 24 C C 2.622 177.624 174.990 0.019 0.000 1.353 24 C CA 0.942 60.017 59.018 0.096 0.000 1.766 24 C CB -1.494 26.358 27.740 0.187 0.000 1.924 24 C HN 0.541 nan 8.230 nan 0.000 0.509 25 R N 0.677 121.181 120.500 0.007 0.000 2.236 25 R HA -0.004 4.335 4.340 -0.001 0.000 0.208 25 R C 2.261 178.553 176.300 -0.013 0.000 1.036 25 R CA 1.452 57.540 56.100 -0.020 0.000 1.001 25 R CB -0.082 30.206 30.300 -0.021 0.000 0.896 25 R HN 0.626 nan 8.270 nan 0.000 0.464 26 K N 1.173 121.575 120.400 0.003 0.000 2.267 26 K HA 0.116 4.436 4.320 -0.001 0.000 0.213 26 K C 0.631 177.235 176.600 0.006 0.000 1.060 26 K CA 0.327 56.616 56.287 0.003 0.000 0.935 26 K CB -0.121 32.383 32.500 0.007 0.000 1.096 26 K HN 0.113 nan 8.250 nan 0.000 0.468 27 E N 1.703 121.914 120.200 0.018 0.000 2.373 27 E HA 0.169 4.519 4.350 -0.001 0.000 0.267 27 E C -2.412 174.202 176.600 0.025 0.000 1.032 27 E CA -2.044 54.369 56.400 0.023 0.000 0.889 27 E CB 1.159 30.879 29.700 0.033 0.000 0.984 27 E HN 0.316 nan 8.360 nan 0.000 0.425 28 P HA -0.005 nan 4.420 nan 0.000 0.271 28 P C -0.684 176.642 177.300 0.044 0.000 1.216 28 P CA -0.152 62.959 63.100 0.020 0.000 0.771 28 P CB 0.525 32.234 31.700 0.015 0.000 0.864 29 C N 2.557 121.883 119.300 0.044 0.000 2.401 29 C HA 0.568 5.028 4.460 -0.001 0.000 0.356 29 C C 0.523 175.565 174.990 0.087 0.000 1.192 29 C CA -0.600 58.471 59.018 0.089 0.000 2.028 29 C CB 1.893 29.699 27.740 0.110 0.000 2.344 29 C HN 0.429 nan 8.230 nan 0.000 0.525 30 V N 2.802 122.799 119.914 0.139 0.000 2.417 30 V HA 0.678 4.798 4.120 -0.001 0.000 0.291 30 V C -0.890 175.313 176.094 0.181 0.000 1.024 30 V CA -0.308 62.088 62.300 0.160 0.000 0.861 30 V CB 1.292 33.237 31.823 0.204 0.000 0.985 30 V HN 0.751 nan 8.190 nan 0.000 0.436 31 L N 6.291 127.596 121.223 0.136 0.000 2.329 31 L HA 0.939 5.279 4.340 -0.001 0.000 0.279 31 L C 0.323 177.280 176.870 0.146 0.000 1.014 31 L CA 0.235 55.158 54.840 0.139 0.000 0.814 31 L CB 1.770 43.856 42.059 0.045 0.000 1.257 31 L HN 0.753 nan 8.230 nan 0.000 0.424 32 G N 4.121 113.018 108.800 0.162 0.000 2.416 32 G HA2 0.601 4.561 3.960 -0.001 0.000 0.324 32 G HA3 0.601 4.561 3.960 -0.001 0.000 0.324 32 G C -1.613 173.372 174.900 0.140 0.000 1.194 32 G CA -0.405 44.790 45.100 0.157 0.000 0.922 32 G HN 0.451 nan 8.290 nan 0.000 0.467 33 V N 2.711 122.706 119.914 0.136 0.000 2.487 33 V HA 0.590 4.710 4.120 -0.001 0.000 0.298 33 V C -0.911 175.282 176.094 0.164 0.000 1.028 33 V CA -0.717 61.681 62.300 0.163 0.000 0.860 33 V CB 1.689 33.611 31.823 0.166 0.000 0.991 33 V HN 0.752 nan 8.190 nan 0.000 0.427 34 D N 2.483 122.960 120.400 0.129 0.000 2.602 34 D HA 0.457 5.096 4.640 -0.001 0.000 0.236 34 D C -1.329 174.885 176.300 -0.143 0.000 1.209 34 D CA -0.307 53.709 54.000 0.027 0.000 0.831 34 D CB 2.932 43.740 40.800 0.013 0.000 1.478 34 D HN 0.694 nan 8.370 nan 0.000 0.438 35 E N 0.439 120.450 120.200 -0.314 0.000 2.312 35 E HA 0.752 5.101 4.350 -0.001 0.000 0.267 35 E C -1.817 174.616 176.600 -0.278 0.000 0.894 35 E CA -1.014 55.059 56.400 -0.545 0.000 0.773 35 E CB 2.057 31.023 29.700 -1.223 0.000 1.241 35 E HN 0.333 nan 8.360 nan 0.000 0.432 36 A N 0.417 123.097 122.820 -0.233 0.000 2.408 36 A HA 0.692 5.012 4.320 -0.001 0.000 0.295 36 A C 0.315 177.825 177.584 -0.123 0.000 1.040 36 A CA -0.172 51.787 52.037 -0.130 0.000 0.707 36 A CB 0.972 19.909 19.000 -0.106 0.000 1.235 36 A HN 1.446 nan 8.150 nan 0.000 0.418 37 G N 1.440 110.185 108.800 -0.091 0.000 2.226 37 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.176 37 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.176 37 G C 0.699 175.493 174.900 -0.177 0.000 1.042 37 G CA 0.396 45.400 45.100 -0.160 0.000 0.732 37 G HN 0.851 nan 8.290 nan 0.000 0.494 38 R N -0.049 120.393 120.500 -0.098 0.000 2.075 38 R HA 0.076 4.416 4.340 -0.001 0.000 0.220 38 R C 2.697 179.030 176.300 0.055 0.000 1.118 38 R CA 1.726 57.816 56.100 -0.016 0.000 0.986 38 R CB -0.579 29.723 30.300 0.003 0.000 0.884 38 R HN 0.453 nan 8.270 nan 0.000 0.439 39 G N 2.130 110.917 108.800 -0.022 0.000 2.408 39 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.217 39 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.217 39 G C -1.668 173.071 174.900 -0.268 0.000 1.150 39 G CA -0.088 45.006 45.100 -0.010 0.000 0.776 39 G HN 0.353 nan 8.290 nan 0.000 0.542 40 P HA 0.049 nan 4.420 nan 0.000 0.269 40 P C 0.763 177.538 177.300 -0.875 0.000 1.215 40 P CA -0.125 62.429 63.100 -0.911 0.000 0.780 40 P CB 2.052 33.175 31.700 -0.962 0.000 0.898 41 V N 1.579 120.999 119.914 -0.825 0.000 3.354 41 V HA 0.054 4.173 4.120 -0.001 0.000 0.258 41 V C 0.703 176.194 176.094 -1.004 0.000 1.159 41 V CA 1.038 62.684 62.300 -1.090 0.000 1.125 41 V CB -0.291 31.259 31.823 -0.454 0.000 0.774 41 V HN 0.253 nan 8.190 nan 0.000 0.464 42 L N -0.212 120.461 121.223 -0.917 0.000 2.286 42 L HA 0.919 5.259 4.340 -0.001 0.000 0.265 42 L C 0.587 176.706 176.870 -1.251 0.000 1.012 42 L CA 0.682 54.833 54.840 -1.149 0.000 0.818 42 L CB 1.247 42.725 42.059 -0.969 0.000 1.337 42 L HN 0.337 nan 8.230 nan 0.000 0.438 43 G N 1.040 108.743 108.800 -1.827 0.000 2.877 43 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.279 43 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.279 43 G C -2.886 171.429 174.900 -0.975 0.000 1.431 43 G CA -0.530 43.740 45.100 -1.383 0.000 0.883 43 G HN 0.536 nan 8.290 nan 0.000 0.547 44 P HA 0.517 nan 4.420 nan 0.000 0.283 44 P C -0.423 176.715 177.300 -0.269 0.000 1.271 44 P CA -0.781 62.088 63.100 -0.386 0.000 0.841 44 P CB 1.205 32.835 31.700 -0.116 0.000 1.122 45 M N 1.440 120.938 119.600 -0.170 0.000 2.238 45 M HA 0.366 4.845 4.480 -0.001 0.000 0.350 45 M C -1.378 174.908 176.300 -0.024 0.000 1.138 45 M CA -0.609 54.628 55.300 -0.106 0.000 1.040 45 M CB 0.834 33.402 32.600 -0.054 0.000 1.639 45 M HN -0.000 nan 8.290 nan 0.000 0.451 46 V N 5.560 125.443 119.914 -0.052 0.000 2.495 46 V HA 0.433 4.553 4.120 -0.001 0.000 0.298 46 V C -1.346 174.716 176.094 -0.054 0.000 1.031 46 V CA -0.587 61.704 62.300 -0.014 0.000 0.871 46 V CB 1.685 33.483 31.823 -0.043 0.000 0.988 46 V HN 0.730 nan 8.190 nan 0.000 0.432 47 Y N 2.374 122.679 120.300 0.007 0.000 2.393 47 Y HA 0.774 5.323 4.550 -0.001 0.000 0.341 47 Y C 0.250 176.170 175.900 0.032 0.000 0.988 47 Y CA -0.357 57.761 58.100 0.031 0.000 1.078 47 Y CB 2.164 40.658 38.460 0.056 0.000 1.203 47 Y HN 0.752 nan 8.280 nan 0.000 0.453 48 A N 4.850 127.774 122.820 0.174 0.000 2.449 48 A HA 0.820 5.140 4.320 -0.001 0.000 0.302 48 A C -1.323 176.368 177.584 0.179 0.000 1.048 48 A CA -0.711 51.409 52.037 0.139 0.000 0.708 48 A CB 0.901 19.908 19.000 0.012 0.000 1.274 48 A HN 0.751 nan 8.150 nan 0.000 0.410 49 I N -1.146 119.553 120.570 0.215 0.000 2.603 49 I HA 0.852 5.022 4.170 -0.001 0.000 0.300 49 I C -0.623 175.650 176.117 0.260 0.000 1.017 49 I CA -0.739 60.698 61.300 0.230 0.000 1.098 49 I CB 1.818 39.959 38.000 0.236 0.000 1.279 49 I HN 0.629 nan 8.210 nan 0.000 0.437 50 C N 6.115 125.550 119.300 0.225 0.000 2.535 50 C HA 0.813 5.272 4.460 -0.001 0.000 0.319 50 C C -1.024 174.081 174.990 0.191 0.000 1.171 50 C CA -0.436 58.681 59.018 0.165 0.000 1.394 50 C CB 1.089 28.898 27.740 0.115 0.000 1.990 50 C HN 0.869 nan 8.230 nan 0.000 0.466 51 Y N 3.370 123.746 120.300 0.127 0.000 2.545 51 Y HA 0.866 5.416 4.550 -0.001 0.000 0.348 51 Y C -0.264 175.695 175.900 0.099 0.000 1.002 51 Y CA -0.986 57.173 58.100 0.098 0.000 1.039 51 Y CB 0.776 39.278 38.460 0.070 0.000 1.271 51 Y HN 1.003 nan 8.280 nan 0.000 0.467 52 C N 0.958 120.423 119.300 0.274 0.000 3.284 52 C HA 0.770 5.230 4.460 -0.001 0.000 0.338 52 C C -3.188 171.958 174.990 0.260 0.000 1.237 52 C CA -2.105 57.075 59.018 0.269 0.000 1.276 52 C CB 1.693 29.597 27.740 0.272 0.000 1.601 52 C HN 0.744 nan 8.230 nan 0.000 0.494 53 P HA 0.236 nan 4.420 nan 0.000 0.269 53 P C 1.005 178.376 177.300 0.119 0.000 1.215 53 P CA -0.180 63.011 63.100 0.151 0.000 0.780 53 P CB 0.522 32.291 31.700 0.116 0.000 0.898 54 L N 2.978 124.253 121.223 0.087 0.000 2.013 54 L HA -0.180 4.159 4.340 -0.001 0.000 0.212 54 L C -0.549 176.350 176.870 0.048 0.000 1.073 54 L CA 2.409 57.292 54.840 0.071 0.000 0.753 54 L CB -1.712 40.382 42.059 0.058 0.000 0.890 54 L HN 0.511 nan 8.230 nan 0.000 0.432 55 P HA -0.110 nan 4.420 nan 0.000 0.219 55 P C 0.908 178.192 177.300 -0.027 0.000 1.150 55 P CA 1.159 64.258 63.100 -0.003 0.000 0.814 55 P CB -0.017 31.673 31.700 -0.017 0.000 0.787 56 R N -0.769 119.706 120.500 -0.042 0.000 2.328 56 R HA 0.164 4.504 4.340 -0.001 0.000 0.206 56 R C 1.950 178.268 176.300 0.029 0.000 0.990 56 R CA -0.064 55.963 56.100 -0.122 0.000 1.085 56 R CB -0.792 29.319 30.300 -0.314 0.000 0.998 56 R HN 0.233 nan 8.270 nan 0.000 0.484 57 L N 0.161 121.422 121.223 0.063 0.000 2.046 57 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 57 L C 2.317 179.232 176.870 0.075 0.000 1.077 57 L CA 1.371 56.267 54.840 0.093 0.000 0.747 57 L CB -0.338 41.764 42.059 0.071 0.000 0.896 57 L HN 0.318 nan 8.230 nan 0.000 0.432 58 A N -0.205 122.637 122.820 0.036 0.000 1.933 58 A HA -0.276 4.044 4.320 -0.001 0.000 0.218 58 A C 1.726 179.332 177.584 0.036 0.000 1.175 58 A CA 2.202 54.253 52.037 0.024 0.000 0.628 58 A CB -0.645 18.355 19.000 0.001 0.000 0.814 58 A HN 0.470 nan 8.150 nan 0.000 0.444 59 D N -0.342 120.073 120.400 0.025 0.000 2.117 59 D HA -0.120 4.519 4.640 -0.001 0.000 0.198 59 D C 1.827 178.255 176.300 0.213 0.000 0.982 59 D CA 0.725 54.759 54.000 0.057 0.000 0.828 59 D CB -0.193 40.517 40.800 -0.149 0.000 0.967 59 D HN 0.298 nan 8.370 nan 0.000 0.464 60 L N 0.770 122.159 121.223 0.276 0.000 2.083 60 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 60 L C 2.279 179.222 176.870 0.122 0.000 1.083 60 L CA 2.285 57.268 54.840 0.239 0.000 0.752 60 L CB -0.753 41.443 42.059 0.228 0.000 0.899 60 L HN 0.158 nan 8.230 nan 0.000 0.433 61 E N -0.299 119.955 120.200 0.091 0.000 2.152 61 E HA -0.068 4.282 4.350 -0.001 0.000 0.192 61 E C 2.110 178.737 176.600 0.045 0.000 0.983 61 E CA 1.141 57.572 56.400 0.052 0.000 0.818 61 E CB -0.650 29.070 29.700 0.033 0.000 0.758 61 E HN 0.693 nan 8.360 nan 0.000 0.467 62 A N 0.018 122.872 122.820 0.056 0.000 1.968 62 A HA 0.176 4.495 4.320 -0.001 0.000 0.217 62 A C 2.270 179.886 177.584 0.054 0.000 1.169 62 A CA 1.287 53.352 52.037 0.047 0.000 0.638 62 A CB -0.237 18.790 19.000 0.045 0.000 0.812 62 A HN 0.405 nan 8.150 nan 0.000 0.446 63 L N -0.795 120.475 121.223 0.079 0.000 2.353 63 L HA -0.062 4.278 4.340 -0.001 0.000 0.220 63 L C 0.523 177.417 176.870 0.040 0.000 1.133 63 L CA 1.070 55.952 54.840 0.071 0.000 0.798 63 L CB -0.452 41.659 42.059 0.087 0.000 0.922 63 L HN 0.312 nan 8.230 nan 0.000 0.445 64 K N -0.490 119.930 120.400 0.033 0.000 3.653 64 K HA -0.165 4.155 4.320 -0.001 0.000 0.275 64 K C 0.196 176.804 176.600 0.014 0.000 0.962 64 K CA 0.594 56.892 56.287 0.019 0.000 0.773 64 K CB -1.780 30.728 32.500 0.013 0.000 1.463 64 K HN 0.109 nan 8.250 nan 0.000 0.450 65 V N 0.782 120.705 119.914 0.016 0.000 2.955 65 V HA 0.306 4.426 4.120 -0.001 0.000 0.379 65 V C 0.424 176.522 176.094 0.007 0.000 1.288 65 V CA 0.360 62.667 62.300 0.012 0.000 1.358 65 V CB 0.330 32.161 31.823 0.014 0.000 1.406 65 V HN 0.467 nan 8.190 nan 0.000 0.569 66 A N 0.839 123.661 122.820 0.002 0.000 2.388 66 A HA 0.567 4.887 4.320 -0.001 0.000 0.257 66 A C 0.499 178.077 177.584 -0.010 0.000 1.095 66 A CA 0.438 52.472 52.037 -0.004 0.000 0.791 66 A CB 0.076 19.070 19.000 -0.010 0.000 1.029 66 A HN 0.744 nan 8.150 nan 0.000 0.489 67 D N 0.344 120.736 120.400 -0.013 0.000 2.345 67 D HA 0.565 5.204 4.640 -0.001 0.000 0.247 67 D C 0.144 176.430 176.300 -0.022 0.000 1.108 67 D CA 0.393 54.380 54.000 -0.021 0.000 0.894 67 D CB 0.906 41.694 40.800 -0.021 0.000 1.203 67 D HN 1.297 nan 8.370 nan 0.000 0.430 68 S N -0.140 115.544 115.700 -0.026 0.000 2.552 68 S HA 0.630 5.099 4.470 -0.001 0.000 0.314 68 S C 1.504 176.085 174.600 -0.031 0.000 1.099 68 S CA 0.219 58.403 58.200 -0.026 0.000 1.070 68 S CB 1.052 64.238 63.200 -0.023 0.000 0.998 68 S HN 0.983 nan 8.310 nan 0.000 0.474 69 K N 1.295 121.676 120.400 -0.032 0.000 2.009 69 K HA 0.021 4.341 4.320 -0.001 0.000 0.210 69 K C 1.182 177.757 176.600 -0.043 0.000 1.049 69 K CA 2.248 58.512 56.287 -0.038 0.000 0.929 69 K CB -1.350 31.128 32.500 -0.036 0.000 0.714 69 K HN 1.194 nan 8.250 nan 0.000 0.440 70 T N -0.482 114.049 114.554 -0.038 0.000 3.016 70 T HA 0.602 4.952 4.350 -0.001 0.000 0.335 70 T C -0.609 174.072 174.700 -0.032 0.000 1.176 70 T CA -0.636 61.441 62.100 -0.038 0.000 0.987 70 T CB 0.269 69.115 68.868 -0.036 0.000 1.073 70 T HN 0.214 nan 8.240 nan 0.000 0.547 71 L N 2.374 123.578 121.223 -0.033 0.000 2.434 71 L HA 0.807 5.146 4.340 -0.001 0.000 0.260 71 L C -0.454 176.401 176.870 -0.026 0.000 0.983 71 L CA -0.835 53.989 54.840 -0.027 0.000 0.820 71 L CB 1.678 43.721 42.059 -0.026 0.000 1.361 71 L HN 0.756 nan 8.230 nan 0.000 0.410 72 L N 2.127 123.338 121.223 -0.020 0.000 2.426 72 L HA 0.675 5.015 4.340 -0.001 0.000 0.271 72 L C 1.447 178.307 176.870 -0.016 0.000 1.169 72 L CA 0.573 55.403 54.840 -0.017 0.000 0.836 72 L CB -0.775 41.277 42.059 -0.012 0.000 1.112 72 L HN 0.984 nan 8.230 nan 0.000 0.465 73 E N 0.840 121.031 120.200 -0.014 0.000 2.097 73 E HA -0.217 4.133 4.350 -0.001 0.000 0.196 73 E C 2.284 178.880 176.600 -0.007 0.000 1.000 73 E CA 1.874 58.266 56.400 -0.013 0.000 0.804 73 E CB -0.878 28.817 29.700 -0.008 0.000 0.740 73 E HN 0.965 nan 8.360 nan 0.000 0.454 74 S N -0.106 115.592 115.700 -0.003 0.000 2.399 74 S HA 0.008 4.478 4.470 -0.001 0.000 0.231 74 S C 2.438 177.039 174.600 0.003 0.000 1.022 74 S CA 1.525 59.727 58.200 0.002 0.000 0.983 74 S CB -0.270 62.931 63.200 0.001 0.000 0.803 74 S HN 0.886 nan 8.310 nan 0.000 0.480 75 E N 1.898 122.096 120.200 -0.002 0.000 2.072 75 E HA -0.075 4.274 4.350 -0.001 0.000 0.191 75 E C 1.936 178.536 176.600 0.001 0.000 0.985 75 E CA 1.087 57.486 56.400 -0.002 0.000 0.801 75 E CB -0.610 29.086 29.700 -0.007 0.000 0.750 75 E HN 0.532 nan 8.360 nan 0.000 0.452 76 R N -0.238 120.259 120.500 -0.005 0.000 2.092 76 R HA -0.082 4.258 4.340 -0.001 0.000 0.231 76 R C 2.504 178.818 176.300 0.023 0.000 1.119 76 R CA 1.455 57.550 56.100 -0.009 0.000 0.970 76 R CB -0.136 30.142 30.300 -0.037 0.000 0.864 76 R HN 0.564 nan 8.270 nan 0.000 0.440 77 E N 0.200 120.419 120.200 0.032 0.000 2.077 77 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 77 E C 2.096 178.738 176.600 0.070 0.000 0.989 77 E CA 0.902 57.348 56.400 0.076 0.000 0.800 77 E CB -0.071 29.659 29.700 0.050 0.000 0.746 77 E HN 0.208 nan 8.360 nan 0.000 0.452 78 R N 0.947 121.466 120.500 0.031 0.000 2.081 78 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 78 R C 2.258 178.564 176.300 0.010 0.000 1.131 78 R CA 1.164 57.270 56.100 0.011 0.000 0.960 78 R CB -0.231 30.072 30.300 0.005 0.000 0.856 78 R HN 0.165 nan 8.270 nan 0.000 0.436 79 L N -0.130 121.109 121.223 0.026 0.000 2.093 79 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 79 L C 2.377 179.279 176.870 0.053 0.000 1.085 79 L CA 0.850 55.706 54.840 0.026 0.000 0.755 79 L CB -0.457 41.614 42.059 0.021 0.000 0.904 79 L HN 0.189 nan 8.230 nan 0.000 0.435 80 F N 0.872 120.757 119.950 -0.108 0.000 2.259 80 F HA -0.076 4.450 4.527 -0.001 0.000 0.298 80 F C 2.332 178.053 175.800 -0.131 0.000 1.088 80 F CA 0.822 58.721 58.000 -0.169 0.000 1.358 80 F CB -0.306 38.558 39.000 -0.228 0.000 1.040 80 F HN -0.019 nan 8.300 nan 0.000 0.505 81 A N 0.314 123.025 122.820 -0.182 0.000 2.014 81 A HA -0.031 4.289 4.320 -0.001 0.000 0.218 81 A C 2.297 179.793 177.584 -0.148 0.000 1.163 81 A CA 1.828 53.735 52.037 -0.216 0.000 0.652 81 A CB -1.122 17.816 19.000 -0.103 0.000 0.808 81 A HN 0.369 nan 8.150 nan 0.000 0.449 82 K N -1.715 118.631 120.400 -0.090 0.000 2.155 82 K HA 0.198 4.518 4.320 -0.001 0.000 0.203 82 K C 2.312 178.863 176.600 -0.082 0.000 1.052 82 K CA 2.132 58.383 56.287 -0.060 0.000 0.948 82 K CB -1.415 31.069 32.500 -0.027 0.000 0.728 82 K HN 0.846 nan 8.250 nan 0.000 0.448 83 M N 1.089 120.628 119.600 -0.102 0.000 2.394 83 M HA 0.106 4.586 4.480 -0.001 0.000 0.264 83 M C 1.942 178.177 176.300 -0.109 0.000 1.073 83 M CA 2.037 57.276 55.300 -0.101 0.000 1.111 83 M CB -0.665 31.920 32.600 -0.026 0.000 1.401 83 M HN 0.646 nan 8.290 nan 0.000 0.448 84 E N 0.741 120.843 120.200 -0.164 0.000 2.230 84 E HA 0.009 4.359 4.350 -0.001 0.000 0.192 84 E C 1.987 178.545 176.600 -0.071 0.000 0.987 84 E CA 0.984 57.331 56.400 -0.088 0.000 0.841 84 E CB -0.198 29.395 29.700 -0.177 0.000 0.783 84 E HN 0.882 nan 8.360 nan 0.000 0.481 85 D N 1.513 121.865 120.400 -0.080 0.000 2.219 85 D HA -0.086 4.554 4.640 -0.001 0.000 0.205 85 D C 1.377 177.655 176.300 -0.037 0.000 0.970 85 D CA 1.253 55.224 54.000 -0.048 0.000 0.851 85 D CB -0.636 40.143 40.800 -0.036 0.000 0.943 85 D HN 0.199 nan 8.370 nan 0.000 0.488 86 T N -0.986 113.517 114.554 -0.086 0.000 2.907 86 T HA 0.316 4.666 4.350 -0.001 0.000 0.298 86 T C 0.446 175.098 174.700 -0.079 0.000 1.017 86 T CA 0.120 62.157 62.100 -0.106 0.000 1.118 86 T CB 1.615 70.255 68.868 -0.380 0.000 0.948 86 T HN 0.301 nan 8.240 nan 0.000 0.531 87 D N 0.929 121.380 120.400 0.085 0.000 2.336 87 D HA 0.030 4.670 4.640 -0.001 0.000 0.228 87 D C 0.651 177.070 176.300 0.198 0.000 1.120 87 D CA -0.329 53.737 54.000 0.111 0.000 0.839 87 D CB -0.397 40.477 40.800 0.122 0.000 0.932 87 D HN 0.737 nan 8.370 nan 0.000 0.509 88 F N -1.673 118.284 119.950 0.012 0.000 2.856 88 F HA 0.342 4.869 4.527 -0.001 0.000 0.338 88 F C -0.021 175.785 175.800 0.009 0.000 1.005 88 F CA -0.678 57.336 58.000 0.023 0.000 1.155 88 F CB 0.274 39.292 39.000 0.029 0.000 1.010 88 F HN -0.270 nan 8.300 nan 0.000 0.587 89 V N 2.664 122.248 119.914 -0.549 0.000 2.406 89 V HA 0.708 4.827 4.120 -0.001 0.000 0.272 89 V C 0.581 176.477 176.094 -0.330 0.000 1.043 89 V CA -0.194 61.846 62.300 -0.434 0.000 0.915 89 V CB 0.447 31.967 31.823 -0.505 0.000 0.988 89 V HN 0.434 nan 8.190 nan 0.000 0.466 90 G N 4.680 113.129 108.800 -0.585 0.000 2.511 90 G HA2 0.822 4.782 3.960 -0.001 0.000 0.318 90 G HA3 0.822 4.782 3.960 -0.001 0.000 0.318 90 G C -1.138 173.356 174.900 -0.676 0.000 1.210 90 G CA -0.637 43.933 45.100 -0.883 0.000 0.969 90 G HN 0.819 nan 8.290 nan 0.000 0.484 91 W N -1.753 119.344 121.300 -0.338 0.000 2.988 91 W HA 0.775 5.434 4.660 -0.001 0.000 0.355 91 W C -0.988 175.636 176.519 0.174 0.000 1.233 91 W CA -1.266 56.063 57.345 -0.027 0.000 1.176 91 W CB 1.395 30.900 29.460 0.076 0.000 1.477 91 W HN 1.380 nan 8.180 nan 0.000 0.582 92 A N 2.767 125.928 122.820 0.568 0.000 2.560 92 A HA 0.572 4.892 4.320 -0.001 0.000 0.300 92 A C -1.618 176.170 177.584 0.340 0.000 1.062 92 A CA -0.750 51.529 52.037 0.403 0.000 0.767 92 A CB 1.116 20.308 19.000 0.320 0.000 1.288 92 A HN 1.147 nan 8.150 nan 0.000 0.396 93 L N -0.534 120.851 121.223 0.270 0.000 2.401 93 L HA 0.833 5.172 4.340 -0.001 0.000 0.266 93 L C -1.616 175.309 176.870 0.092 0.000 0.991 93 L CA -0.520 54.419 54.840 0.164 0.000 0.818 93 L CB 1.909 44.030 42.059 0.103 0.000 1.321 93 L HN 0.558 nan 8.230 nan 0.000 0.413 94 D N 2.166 122.623 120.400 0.095 0.000 2.344 94 D HA 0.445 5.085 4.640 -0.001 0.000 0.239 94 D C -0.601 175.752 176.300 0.089 0.000 1.064 94 D CA -0.116 53.926 54.000 0.070 0.000 0.829 94 D CB 2.828 43.665 40.800 0.062 0.000 1.129 94 D HN 0.412 nan 8.370 nan 0.000 0.506 95 V N 4.347 124.303 119.914 0.071 0.000 2.334 95 V HA 0.170 4.290 4.120 -0.001 0.000 0.267 95 V C 0.124 176.274 176.094 0.092 0.000 1.040 95 V CA -0.669 61.681 62.300 0.082 0.000 0.866 95 V CB 0.916 32.794 31.823 0.092 0.000 1.019 95 V HN 0.324 nan 8.190 nan 0.000 0.468 96 L N 4.727 125.999 121.223 0.081 0.000 2.261 96 L HA 0.321 4.661 4.340 -0.001 0.000 0.289 96 L C 0.854 177.758 176.870 0.058 0.000 1.059 96 L CA 0.736 55.616 54.840 0.067 0.000 0.816 96 L CB 1.266 43.358 42.059 0.055 0.000 1.191 96 L HN 0.722 nan 8.230 nan 0.000 0.431 97 S N 6.434 122.206 115.700 0.119 0.000 2.552 97 S HA 0.128 4.598 4.470 -0.001 0.000 0.289 97 S C -1.146 173.441 174.600 -0.023 0.000 1.304 97 S CA -0.810 57.498 58.200 0.180 0.000 1.063 97 S CB 0.577 63.922 63.200 0.241 0.000 0.848 97 S HN 0.542 nan 8.310 nan 0.000 0.499 98 P HA -0.122 nan 4.420 nan 0.000 0.223 98 P C 0.942 178.166 177.300 -0.127 0.000 1.144 98 P CA 1.095 64.004 63.100 -0.319 0.000 0.783 98 P CB -0.086 31.245 31.700 -0.615 0.000 0.771 99 N N -0.150 118.545 118.700 -0.009 0.000 2.171 99 N HA -0.125 4.615 4.740 -0.001 0.000 0.184 99 N C 1.766 177.303 175.510 0.044 0.000 1.021 99 N CA 0.508 53.592 53.050 0.056 0.000 0.854 99 N CB -0.865 37.682 38.487 0.099 0.000 0.994 99 N HN -0.048 nan 8.380 nan 0.000 0.426 100 L N 0.380 121.629 121.223 0.043 0.000 2.046 100 L HA -0.000 4.339 4.340 -0.001 0.000 0.208 100 L C 1.886 178.781 176.870 0.042 0.000 1.077 100 L CA 1.349 56.219 54.840 0.049 0.000 0.747 100 L CB -0.396 41.697 42.059 0.057 0.000 0.896 100 L HN 0.268 nan 8.230 nan 0.000 0.432 101 I N -1.024 119.552 120.570 0.010 0.000 2.127 101 I HA -0.345 3.825 4.170 -0.001 0.000 0.241 101 I C 2.436 178.585 176.117 0.054 0.000 1.075 101 I CA 1.654 62.962 61.300 0.012 0.000 1.334 101 I CB -0.573 37.399 38.000 -0.047 0.000 1.040 101 I HN 0.218 nan 8.210 nan 0.000 0.405 102 S N 0.213 115.948 115.700 0.058 0.000 2.348 102 S HA -0.207 4.262 4.470 -0.001 0.000 0.221 102 S C 2.155 176.785 174.600 0.050 0.000 1.033 102 S CA 2.092 60.354 58.200 0.103 0.000 1.010 102 S CB -0.802 62.499 63.200 0.169 0.000 0.891 102 S HN 0.670 nan 8.310 nan 0.000 0.442 103 T N 0.166 114.737 114.554 0.028 0.000 2.867 103 T HA 0.013 4.363 4.350 -0.001 0.000 0.268 103 T C 1.920 176.639 174.700 0.033 0.000 1.057 103 T CA 1.480 63.583 62.100 0.005 0.000 1.136 103 T CB -0.466 68.407 68.868 0.008 0.000 0.874 103 T HN 0.226 nan 8.240 nan 0.000 0.466 104 S N 1.263 117.011 115.700 0.081 0.000 2.345 104 S HA 0.136 4.606 4.470 -0.001 0.000 0.219 104 S C 2.119 176.808 174.600 0.147 0.000 1.031 104 S CA 1.334 59.640 58.200 0.177 0.000 0.984 104 S CB -0.396 62.944 63.200 0.234 0.000 0.874 104 S HN 0.455 nan 8.310 nan 0.000 0.451 105 M N 0.661 120.300 119.600 0.066 0.000 2.132 105 M HA 0.034 4.513 4.480 -0.001 0.000 0.263 105 M C 1.107 177.415 176.300 0.013 0.000 1.065 105 M CA 1.275 56.594 55.300 0.032 0.000 1.122 105 M CB -0.418 32.196 32.600 0.024 0.000 1.365 105 M HN 0.173 nan 8.290 nan 0.000 0.411 106 L N 0.226 121.444 121.223 -0.007 0.000 2.672 106 L HA 0.198 4.538 4.340 -0.001 0.000 0.236 106 L C 1.194 177.984 176.870 -0.134 0.000 1.186 106 L CA -0.786 54.010 54.840 -0.075 0.000 0.977 106 L CB -1.001 41.005 42.059 -0.089 0.000 1.203 106 L HN 0.139 nan 8.230 nan 0.000 0.448 107 G N -0.596 108.160 108.800 -0.073 0.000 2.683 107 G HA2 0.058 4.018 3.960 -0.001 0.000 0.260 107 G HA3 0.058 4.018 3.960 -0.001 0.000 0.260 107 G C 0.792 175.633 174.900 -0.098 0.000 1.238 107 G CA -0.379 44.670 45.100 -0.085 0.000 0.934 107 G HN 0.159 nan 8.290 nan 0.000 0.534 108 R N -1.844 118.606 120.500 -0.083 0.000 2.096 108 R HA -0.004 4.335 4.340 -0.001 0.000 0.235 108 R C 0.937 177.212 176.300 -0.043 0.000 1.127 108 R CA 0.768 56.830 56.100 -0.063 0.000 0.968 108 R CB -0.224 30.052 30.300 -0.041 0.000 0.861 108 R HN 0.218 nan 8.270 nan 0.000 0.440 109 V N 1.345 121.238 119.914 -0.035 0.000 2.384 109 V HA 0.413 4.533 4.120 -0.001 0.000 0.287 109 V C -0.638 175.456 176.094 0.000 0.000 1.020 109 V CA -0.566 61.720 62.300 -0.023 0.000 0.850 109 V CB 1.003 32.806 31.823 -0.033 0.000 0.987 109 V HN 0.283 nan 8.190 nan 0.000 0.436 110 K N 5.142 125.550 120.400 0.012 0.000 2.484 110 K HA 0.213 4.532 4.320 -0.001 0.000 0.280 110 K C -0.876 175.797 176.600 0.121 0.000 1.013 110 K CA 0.417 56.728 56.287 0.041 0.000 1.029 110 K CB 0.094 32.602 32.500 0.014 0.000 0.902 110 K HN 1.036 nan 8.250 nan 0.000 0.481 111 Y N 3.849 124.123 120.300 -0.042 0.000 2.541 111 Y HA 0.173 4.723 4.550 -0.001 0.000 0.350 111 Y C 0.002 175.874 175.900 -0.046 0.000 1.075 111 Y CA -2.049 56.027 58.100 -0.041 0.000 1.302 111 Y CB 0.369 38.810 38.460 -0.032 0.000 1.094 111 Y HN 0.876 nan 8.280 nan 0.000 0.579 112 N N 3.652 122.294 118.700 -0.096 0.000 2.340 112 N HA -0.025 4.714 4.740 -0.001 0.000 0.236 112 N C 1.046 176.363 175.510 -0.322 0.000 1.296 112 N CA -0.239 52.700 53.050 -0.186 0.000 0.896 112 N CB 1.195 39.599 38.487 -0.139 0.000 1.127 112 N HN 0.744 nan 8.380 nan 0.000 0.442 113 L N 0.522 121.591 121.223 -0.257 0.000 2.081 113 L HA -0.241 4.099 4.340 -0.001 0.000 0.212 113 L C 2.225 178.920 176.870 -0.292 0.000 1.080 113 L CA 1.354 56.052 54.840 -0.236 0.000 0.754 113 L CB -0.449 41.505 42.059 -0.174 0.000 0.893 113 L HN 0.590 nan 8.230 nan 0.000 0.433 114 N N -0.800 117.695 118.700 -0.341 0.000 2.058 114 N HA -0.156 4.583 4.740 -0.001 0.000 0.191 114 N C 1.889 176.966 175.510 -0.723 0.000 1.037 114 N CA 1.738 54.456 53.050 -0.552 0.000 0.848 114 N CB -0.185 38.017 38.487 -0.474 0.000 1.021 114 N HN 0.251 nan 8.380 nan 0.000 0.422 115 S N 1.730 117.176 115.700 -0.423 0.000 2.368 115 S HA -0.048 4.421 4.470 -0.001 0.000 0.225 115 S C 2.109 176.583 174.600 -0.209 0.000 1.030 115 S CA 0.496 58.570 58.200 -0.209 0.000 0.999 115 S CB -0.345 62.861 63.200 0.009 0.000 0.844 115 S HN 0.255 nan 8.310 nan 0.000 0.459 116 L N 1.143 122.048 121.223 -0.530 0.000 2.012 116 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 116 L C 2.366 179.132 176.870 -0.173 0.000 1.073 116 L CA 1.301 55.840 54.840 -0.502 0.000 0.748 116 L CB -0.408 41.297 42.059 -0.591 0.000 0.891 116 L HN 0.268 nan 8.230 nan 0.000 0.431 117 S N -1.297 114.315 115.700 -0.145 0.000 2.348 117 S HA -0.211 4.259 4.470 -0.001 0.000 0.221 117 S C 1.816 176.386 174.600 -0.050 0.000 1.033 117 S CA 1.185 59.391 58.200 0.010 0.000 1.010 117 S CB -0.526 62.775 63.200 0.168 0.000 0.891 117 S HN 0.517 nan 8.310 nan 0.000 0.442 118 H N 1.810 120.811 119.070 -0.116 0.000 2.387 118 H HA -0.027 4.528 4.556 -0.001 0.000 0.299 118 H C 1.809 177.159 175.328 0.037 0.000 1.099 118 H CA 1.239 57.291 56.048 0.007 0.000 1.315 118 H CB -0.671 29.092 29.762 0.002 0.000 1.380 118 H HN 0.353 nan 8.280 nan 0.000 0.513 119 D N -0.532 119.950 120.400 0.137 0.000 2.183 119 D HA -0.066 4.574 4.640 -0.001 0.000 0.203 119 D C 1.827 178.145 176.300 0.031 0.000 0.969 119 D CA 1.144 55.213 54.000 0.116 0.000 0.842 119 D CB -0.121 40.791 40.800 0.186 0.000 0.957 119 D HN 0.353 nan 8.370 nan 0.000 0.484 120 T N 0.700 115.199 114.554 -0.092 0.000 2.812 120 T HA -0.030 4.320 4.350 -0.001 0.000 0.264 120 T C 2.056 176.586 174.700 -0.283 0.000 1.042 120 T CA 1.152 63.140 62.100 -0.186 0.000 1.140 120 T CB -0.082 68.648 68.868 -0.230 0.000 0.870 120 T HN 0.146 nan 8.240 nan 0.000 0.445 121 A N 1.928 124.473 122.820 -0.459 0.000 1.902 121 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 121 A C 2.630 180.219 177.584 0.009 0.000 1.181 121 A CA 2.285 54.167 52.037 -0.259 0.000 0.623 121 A CB -1.285 17.657 19.000 -0.097 0.000 0.818 121 A HN 0.630 nan 8.150 nan 0.000 0.443 122 T N -2.666 111.957 114.554 0.115 0.000 2.777 122 T HA 0.028 4.377 4.350 -0.001 0.000 0.266 122 T C 1.950 176.815 174.700 0.275 0.000 1.040 122 T CA 1.594 63.877 62.100 0.305 0.000 1.141 122 T CB -1.034 68.015 68.868 0.301 0.000 0.868 122 T HN 0.430 nan 8.240 nan 0.000 0.444 123 G N 1.569 110.457 108.800 0.147 0.000 2.469 123 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.219 123 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.219 123 G C 1.556 176.551 174.900 0.159 0.000 1.150 123 G CA 0.883 46.063 45.100 0.133 0.000 0.763 123 G HN 0.512 nan 8.290 nan 0.000 0.561 124 L N -0.063 121.231 121.223 0.118 0.000 2.027 124 L HA 0.023 4.363 4.340 -0.001 0.000 0.206 124 L C 2.888 179.856 176.870 0.163 0.000 1.074 124 L CA 0.724 55.650 54.840 0.143 0.000 0.745 124 L CB -0.277 41.851 42.059 0.115 0.000 0.898 124 L HN 0.218 nan 8.230 nan 0.000 0.433 125 I N -0.701 119.908 120.570 0.065 0.000 2.286 125 I HA -0.315 3.854 4.170 -0.001 0.000 0.248 125 I C 2.604 178.721 176.117 -0.001 0.000 1.115 125 I CA 1.014 62.246 61.300 -0.113 0.000 1.392 125 I CB -0.270 37.411 38.000 -0.532 0.000 1.065 125 I HN 0.310 nan 8.210 nan 0.000 0.418 126 Q N 0.584 120.527 119.800 0.239 0.000 2.079 126 Q HA -0.262 4.077 4.340 -0.001 0.000 0.200 126 Q C 2.138 178.235 176.000 0.161 0.000 0.974 126 Q CA 1.821 57.794 55.803 0.283 0.000 0.840 126 Q CB -0.670 28.238 28.738 0.283 0.000 0.898 126 Q HN 0.587 nan 8.270 nan 0.000 0.430 127 Y N 0.096 120.433 120.300 0.061 0.000 2.165 127 Y HA -0.234 4.315 4.550 -0.001 0.000 0.286 127 Y C 1.979 177.876 175.900 -0.005 0.000 1.155 127 Y CA 2.087 60.208 58.100 0.034 0.000 1.164 127 Y CB -0.638 37.852 38.460 0.049 0.000 0.978 127 Y HN 0.183 nan 8.280 nan 0.000 0.513 128 A N 0.378 123.204 122.820 0.010 0.000 1.877 128 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 128 A C 2.309 179.752 177.584 -0.236 0.000 1.186 128 A CA 1.899 53.837 52.037 -0.165 0.000 0.620 128 A CB -1.156 17.757 19.000 -0.146 0.000 0.822 128 A HN 0.566 nan 8.150 nan 0.000 0.443 129 L N -0.470 120.672 121.223 -0.135 0.000 2.046 129 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 129 L C 1.926 178.725 176.870 -0.119 0.000 1.077 129 L CA 1.441 56.220 54.840 -0.102 0.000 0.747 129 L CB -0.701 41.355 42.059 -0.004 0.000 0.896 129 L HN 0.325 nan 8.230 nan 0.000 0.432 130 D N -0.469 119.851 120.400 -0.133 0.000 2.263 130 D HA -0.150 4.490 4.640 -0.001 0.000 0.208 130 D C 2.024 178.185 176.300 -0.231 0.000 0.971 130 D CA 0.893 54.801 54.000 -0.153 0.000 0.867 130 D CB -0.026 40.695 40.800 -0.131 0.000 0.929 130 D HN 0.319 nan 8.370 nan 0.000 0.492 131 Q N -0.584 119.014 119.800 -0.336 0.000 2.360 131 Q HA 0.181 4.521 4.340 -0.001 0.000 0.202 131 Q C 1.243 177.119 176.000 -0.207 0.000 0.915 131 Q CA 0.380 55.990 55.803 -0.322 0.000 0.943 131 Q CB 0.883 29.349 28.738 -0.453 0.000 1.064 131 Q HN 0.351 nan 8.270 nan 0.000 0.511 132 G N 0.197 108.891 108.800 -0.176 0.000 2.176 132 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.253 132 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.253 132 G C 0.242 175.055 174.900 -0.146 0.000 0.979 132 G CA 0.207 45.229 45.100 -0.131 0.000 0.641 132 G HN 0.225 nan 8.290 nan 0.000 0.530 133 V N 1.213 120.991 119.914 -0.226 0.000 2.529 133 V HA 0.259 4.378 4.120 -0.001 0.000 0.292 133 V C 0.867 176.848 176.094 -0.189 0.000 1.028 133 V CA 0.075 62.203 62.300 -0.288 0.000 1.074 133 V CB 1.275 32.730 31.823 -0.612 0.000 0.958 133 V HN 0.420 nan 8.190 nan 0.000 0.481 134 N N 5.274 123.900 118.700 -0.124 0.000 2.555 134 N HA 0.178 4.917 4.740 -0.001 0.000 0.244 134 N C -0.700 174.767 175.510 -0.072 0.000 1.114 134 N CA -0.095 52.909 53.050 -0.076 0.000 0.963 134 N CB 0.543 39.006 38.487 -0.041 0.000 1.276 134 N HN 0.449 nan 8.380 nan 0.000 0.510 135 V N 2.658 122.518 119.914 -0.090 0.000 2.432 135 V HA 0.290 4.409 4.120 -0.001 0.000 0.275 135 V C 1.379 177.433 176.094 -0.067 0.000 1.043 135 V CA -0.221 62.027 62.300 -0.087 0.000 0.925 135 V CB 0.983 32.724 31.823 -0.137 0.000 0.985 135 V HN 0.795 nan 8.190 nan 0.000 0.466 136 T N 0.756 115.279 114.554 -0.052 0.000 2.964 136 T HA 0.272 4.622 4.350 -0.001 0.000 0.250 136 T C 0.416 175.066 174.700 -0.083 0.000 0.982 136 T CA -0.071 61.998 62.100 -0.051 0.000 0.959 136 T CB 0.360 69.214 68.868 -0.023 0.000 1.141 136 T HN 0.531 nan 8.240 nan 0.000 0.494 137 Q N 0.707 120.452 119.800 -0.091 0.000 2.337 137 Q HA 0.723 5.062 4.340 -0.001 0.000 0.270 137 Q C -1.881 173.967 176.000 -0.252 0.000 1.043 137 Q CA -0.779 54.914 55.803 -0.183 0.000 0.794 137 Q CB 3.359 32.064 28.738 -0.055 0.000 1.281 137 Q HN 0.127 nan 8.270 nan 0.000 0.446 138 V N 3.309 122.929 119.914 -0.490 0.000 2.531 138 V HA 0.526 4.646 4.120 -0.001 0.000 0.301 138 V C -1.393 174.272 176.094 -0.714 0.000 1.034 138 V CA -0.557 61.485 62.300 -0.431 0.000 0.865 138 V CB 1.271 32.887 31.823 -0.345 0.000 0.995 138 V HN 0.605 nan 8.190 nan 0.000 0.424 139 F N 4.117 123.947 119.950 -0.200 0.000 2.496 139 F HA 0.662 5.188 4.527 -0.001 0.000 0.341 139 F C -0.064 175.668 175.800 -0.114 0.000 1.134 139 F CA -0.739 57.108 58.000 -0.254 0.000 0.968 139 F CB 1.945 40.652 39.000 -0.489 0.000 1.205 139 F HN 0.172 nan 8.300 nan 0.000 0.436 140 V N 1.535 121.472 119.914 0.039 0.000 2.667 140 V HA 0.385 4.504 4.120 -0.001 0.000 0.308 140 V C -0.782 175.401 176.094 0.148 0.000 1.048 140 V CA -0.836 61.504 62.300 0.066 0.000 0.928 140 V CB 2.185 33.961 31.823 -0.078 0.000 1.004 140 V HN 0.614 nan 8.190 nan 0.000 0.444 141 D N 1.505 122.014 120.400 0.182 0.000 2.233 141 D HA 0.520 5.159 4.640 -0.001 0.000 0.240 141 D C -0.365 176.064 176.300 0.215 0.000 1.074 141 D CA 0.114 54.220 54.000 0.177 0.000 0.838 141 D CB 1.761 42.640 40.800 0.131 0.000 1.124 141 D HN 0.657 nan 8.370 nan 0.000 0.475 142 T N 1.803 116.478 114.554 0.203 0.000 2.930 142 T HA 0.378 4.728 4.350 -0.001 0.000 0.290 142 T C 1.188 175.965 174.700 0.129 0.000 1.052 142 T CA -0.373 61.855 62.100 0.214 0.000 1.017 142 T CB 1.301 70.349 68.868 0.300 0.000 1.137 142 T HN 0.204 nan 8.240 nan 0.000 0.511 143 V N 1.055 121.030 119.914 0.101 0.000 2.426 143 V HA 0.441 4.561 4.120 -0.001 0.000 0.242 143 V C 1.509 177.636 176.094 0.055 0.000 1.036 143 V CA 1.505 63.841 62.300 0.061 0.000 1.044 143 V CB -1.279 30.565 31.823 0.036 0.000 0.688 143 V HN 0.830 nan 8.190 nan 0.000 0.462 144 G N -0.046 108.791 108.800 0.062 0.000 3.365 144 G HA2 0.434 4.393 3.960 -0.001 0.000 0.185 144 G HA3 0.434 4.393 3.960 -0.001 0.000 0.185 144 G C -0.105 174.841 174.900 0.075 0.000 1.565 144 G CA -0.277 44.855 45.100 0.054 0.000 0.984 144 G HN 0.266 nan 8.290 nan 0.000 0.604 145 M N 2.244 121.891 119.600 0.077 0.000 2.120 145 M HA 0.404 4.884 4.480 -0.001 0.000 0.354 145 M C -1.797 174.581 176.300 0.129 0.000 1.287 145 M CA -2.584 52.768 55.300 0.087 0.000 1.103 145 M CB 1.791 34.432 32.600 0.067 0.000 1.623 145 M HN 0.079 nan 8.290 nan 0.000 0.471 146 P HA 0.143 nan 4.420 nan 0.000 0.245 146 P C 0.839 178.213 177.300 0.123 0.000 1.206 146 P CA 0.886 64.084 63.100 0.163 0.000 0.781 146 P CB -0.203 31.573 31.700 0.126 0.000 0.994 147 E N 0.558 120.815 120.200 0.095 0.000 2.051 147 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 147 E C 1.904 178.553 176.600 0.082 0.000 0.991 147 E CA 2.260 58.703 56.400 0.071 0.000 0.799 147 E CB -2.065 27.669 29.700 0.057 0.000 0.748 147 E HN 0.295 nan 8.360 nan 0.000 0.449 148 T N -0.634 113.985 114.554 0.108 0.000 2.857 148 T HA -0.063 4.286 4.350 -0.001 0.000 0.266 148 T C 1.866 176.672 174.700 0.177 0.000 1.048 148 T CA 1.004 63.175 62.100 0.119 0.000 1.139 148 T CB -0.388 68.545 68.868 0.108 0.000 0.874 148 T HN 0.486 nan 8.240 nan 0.000 0.455 149 Y N 1.939 122.250 120.300 0.019 0.000 2.200 149 Y HA -0.049 4.500 4.550 -0.001 0.000 0.290 149 Y C 2.527 178.386 175.900 -0.067 0.000 1.137 149 Y CA 0.850 58.906 58.100 -0.073 0.000 1.163 149 Y CB -0.715 37.655 38.460 -0.150 0.000 0.988 149 Y HN 0.214 nan 8.280 nan 0.000 0.518 150 Q N -0.520 119.277 119.800 -0.006 0.000 2.079 150 Q HA -0.129 4.211 4.340 -0.001 0.000 0.200 150 Q C 2.416 178.397 176.000 -0.032 0.000 0.974 150 Q CA 1.450 57.196 55.803 -0.095 0.000 0.840 150 Q CB -0.253 28.447 28.738 -0.063 0.000 0.898 150 Q HN 0.516 nan 8.270 nan 0.000 0.430 151 A N 0.825 123.658 122.820 0.020 0.000 1.892 151 A HA -0.294 4.025 4.320 -0.001 0.000 0.218 151 A C 2.293 179.897 177.584 0.033 0.000 1.188 151 A CA 2.370 54.424 52.037 0.028 0.000 0.631 151 A CB -1.123 17.904 19.000 0.044 0.000 0.822 151 A HN 0.488 nan 8.150 nan 0.000 0.447 152 R N -1.130 119.410 120.500 0.067 0.000 2.062 152 R HA 0.150 4.490 4.340 -0.001 0.000 0.229 152 R C 2.070 178.404 176.300 0.056 0.000 1.128 152 R CA 1.551 57.699 56.100 0.079 0.000 0.960 152 R CB -1.426 28.968 30.300 0.157 0.000 0.855 152 R HN 0.421 nan 8.270 nan 0.000 0.432 153 L N 0.878 122.122 121.223 0.036 0.000 2.083 153 L HA -0.084 4.255 4.340 -0.001 0.000 0.209 153 L C 2.449 179.379 176.870 0.101 0.000 1.083 153 L CA 2.291 57.162 54.840 0.051 0.000 0.752 153 L CB -0.637 41.325 42.059 -0.162 0.000 0.899 153 L HN 0.491 nan 8.230 nan 0.000 0.433 154 Q N -1.071 118.741 119.800 0.021 0.000 2.172 154 Q HA -0.211 4.129 4.340 -0.001 0.000 0.200 154 Q C 2.195 178.200 176.000 0.008 0.000 0.964 154 Q CA 1.390 57.205 55.803 0.019 0.000 0.855 154 Q CB 0.005 28.734 28.738 -0.016 0.000 0.918 154 Q HN 0.508 nan 8.270 nan 0.000 0.444 155 Q N -1.022 118.772 119.800 -0.010 0.000 2.123 155 Q HA -0.015 4.324 4.340 -0.001 0.000 0.199 155 Q C 1.768 177.704 176.000 -0.107 0.000 0.966 155 Q CA 1.868 57.648 55.803 -0.040 0.000 0.845 155 Q CB -0.132 28.592 28.738 -0.024 0.000 0.907 155 Q HN 0.337 nan 8.270 nan 0.000 0.439 156 S N -0.833 114.770 115.700 -0.163 0.000 2.436 156 S HA 0.057 4.527 4.470 -0.001 0.000 0.228 156 S C -0.264 173.844 174.600 -0.820 0.000 1.014 156 S CA 0.507 58.429 58.200 -0.462 0.000 0.950 156 S CB 0.109 63.011 63.200 -0.498 0.000 0.784 156 S HN 0.335 nan 8.310 nan 0.000 0.504 157 F N 0.622 120.547 119.950 -0.043 0.000 2.622 157 F HA 0.381 4.908 4.527 -0.001 0.000 0.338 157 F C -2.436 173.330 175.800 -0.056 0.000 1.334 157 F CA -2.010 55.959 58.000 -0.052 0.000 1.179 157 F CB 1.357 40.317 39.000 -0.066 0.000 1.471 157 F HN -0.046 nan 8.300 nan 0.000 0.576 158 P HA -0.026 nan 4.420 nan 0.000 0.226 158 P C 1.687 178.998 177.300 0.019 0.000 1.153 158 P CA 0.857 63.966 63.100 0.015 0.000 0.777 158 P CB 0.398 32.089 31.700 -0.014 0.000 0.794 159 G N -1.050 107.772 108.800 0.037 0.000 2.603 159 G HA2 0.067 4.027 3.960 -0.001 0.000 0.214 159 G HA3 0.067 4.027 3.960 -0.001 0.000 0.214 159 G C 0.503 175.407 174.900 0.008 0.000 1.140 159 G CA 0.062 45.174 45.100 0.020 0.000 0.800 159 G HN 0.200 nan 8.290 nan 0.000 0.533 160 I N 0.930 121.512 120.570 0.020 0.000 2.499 160 I HA 0.457 4.626 4.170 -0.001 0.000 0.296 160 I C 0.570 176.643 176.117 -0.073 0.000 0.992 160 I CA -0.472 60.805 61.300 -0.038 0.000 1.297 160 I CB 1.665 39.623 38.000 -0.070 0.000 1.410 160 I HN 0.116 nan 8.210 nan 0.000 0.507 161 E N 6.017 126.142 120.200 -0.124 0.000 1.941 161 E HA 0.421 4.771 4.350 -0.001 0.000 0.275 161 E C -0.638 175.796 176.600 -0.275 0.000 1.113 161 E CA -0.420 55.882 56.400 -0.164 0.000 0.878 161 E CB 0.402 30.009 29.700 -0.154 0.000 1.070 161 E HN 0.415 nan 8.360 nan 0.000 0.399 162 V N 3.397 123.174 119.914 -0.229 0.000 2.408 162 V HA 0.408 4.528 4.120 -0.001 0.000 0.267 162 V C 0.328 176.238 176.094 -0.306 0.000 1.047 162 V CA -0.239 61.893 62.300 -0.280 0.000 0.937 162 V CB 1.361 33.076 31.823 -0.180 0.000 0.999 162 V HN 0.771 nan 8.190 nan 0.000 0.472 163 T N 4.741 119.031 114.554 -0.439 0.000 3.064 163 T HA 0.285 4.635 4.350 -0.001 0.000 0.367 163 T C -0.499 174.096 174.700 -0.176 0.000 1.202 163 T CA -0.217 61.689 62.100 -0.323 0.000 1.133 163 T CB 1.228 69.844 68.868 -0.420 0.000 1.074 163 T HN 0.428 nan 8.240 nan 0.000 0.519 164 V N 3.872 123.718 119.914 -0.114 0.000 2.439 164 V HA 0.739 4.859 4.120 -0.001 0.000 0.282 164 V C -0.679 175.463 176.094 0.081 0.000 1.039 164 V CA -0.161 62.112 62.300 -0.044 0.000 0.913 164 V CB 1.290 33.001 31.823 -0.188 0.000 0.983 164 V HN 0.669 nan 8.190 nan 0.000 0.460 165 K N 4.567 125.062 120.400 0.159 0.000 2.477 165 K HA 0.812 5.132 4.320 -0.001 0.000 0.255 165 K C -0.657 176.039 176.600 0.159 0.000 0.952 165 K CA -0.113 56.282 56.287 0.179 0.000 0.826 165 K CB 2.141 34.798 32.500 0.262 0.000 1.331 165 K HN 0.880 nan 8.250 nan 0.000 0.437 166 A N 2.358 125.251 122.820 0.122 0.000 2.409 166 A HA 0.272 4.592 4.320 -0.001 0.000 0.262 166 A C -0.320 177.312 177.584 0.079 0.000 1.113 166 A CA 0.259 52.354 52.037 0.097 0.000 0.790 166 A CB -0.103 18.942 19.000 0.075 0.000 1.046 166 A HN 0.786 nan 8.150 nan 0.000 0.496 167 K N 0.468 120.911 120.400 0.071 0.000 3.150 167 K HA -0.235 4.084 4.320 -0.001 0.000 0.267 167 K C 1.064 177.693 176.600 0.049 0.000 1.028 167 K CA 0.467 56.782 56.287 0.046 0.000 0.753 167 K CB -1.464 31.047 32.500 0.019 0.000 1.288 167 K HN 1.057 nan 8.250 nan 0.000 0.473 168 A N 1.045 123.931 122.820 0.110 0.000 1.968 168 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 168 A C 1.787 179.453 177.584 0.137 0.000 1.169 168 A CA 1.680 53.831 52.037 0.189 0.000 0.638 168 A CB -0.171 19.022 19.000 0.321 0.000 0.812 168 A HN 0.718 nan 8.150 nan 0.000 0.446 169 D N 0.693 121.149 120.400 0.093 0.000 2.182 169 D HA -0.132 4.507 4.640 -0.001 0.000 0.201 169 D C 1.698 177.998 176.300 -0.000 0.000 0.986 169 D CA 1.477 55.510 54.000 0.056 0.000 0.847 169 D CB -0.425 40.396 40.800 0.035 0.000 0.942 169 D HN 0.395 nan 8.370 nan 0.000 0.467 170 A N -0.039 122.762 122.820 -0.031 0.000 2.119 170 A HA 0.142 4.461 4.320 -0.001 0.000 0.216 170 A C 2.364 179.863 177.584 -0.142 0.000 1.152 170 A CA 0.374 52.370 52.037 -0.068 0.000 0.708 170 A CB -0.337 18.630 19.000 -0.055 0.000 0.805 170 A HN 0.254 nan 8.150 nan 0.000 0.460 171 L N -2.476 118.598 121.223 -0.248 0.000 2.388 171 L HA 0.204 4.544 4.340 -0.001 0.000 0.209 171 L C -0.244 176.215 176.870 -0.685 0.000 1.061 171 L CA 0.217 54.736 54.840 -0.536 0.000 0.834 171 L CB 0.067 41.635 42.059 -0.819 0.000 1.029 171 L HN 0.360 nan 8.230 nan 0.000 0.473 172 Y N -1.080 119.147 120.300 -0.122 0.000 2.341 172 Y HA 0.354 4.904 4.550 -0.001 0.000 0.338 172 Y C -1.861 173.980 175.900 -0.098 0.000 0.965 172 Y CA -2.682 55.306 58.100 -0.187 0.000 1.108 172 Y CB 0.463 38.705 38.460 -0.362 0.000 1.180 172 Y HN -0.192 nan 8.280 nan 0.000 0.458 173 P HA -0.140 nan 4.420 nan 0.000 0.226 173 P C 1.327 178.665 177.300 0.064 0.000 1.153 173 P CA 0.973 64.099 63.100 0.044 0.000 0.777 173 P CB 0.173 31.895 31.700 0.035 0.000 0.794 174 V N -3.580 116.385 119.914 0.084 0.000 2.591 174 V HA -0.116 4.004 4.120 -0.001 0.000 0.249 174 V C 2.053 178.210 176.094 0.105 0.000 1.053 174 V CA 1.352 63.711 62.300 0.098 0.000 1.068 174 V CB -1.663 30.234 31.823 0.124 0.000 0.689 174 V HN -0.051 nan 8.190 nan 0.000 0.462 175 V N 0.056 120.044 119.914 0.124 0.000 2.453 175 V HA -0.134 3.986 4.120 -0.001 0.000 0.247 175 V C 2.779 178.919 176.094 0.077 0.000 1.048 175 V CA 2.038 64.413 62.300 0.125 0.000 1.049 175 V CB -0.722 31.210 31.823 0.181 0.000 0.672 175 V HN 0.546 nan 8.190 nan 0.000 0.457 176 S N 0.127 115.863 115.700 0.060 0.000 2.368 176 S HA -0.111 4.358 4.470 -0.001 0.000 0.224 176 S C 2.211 176.817 174.600 0.011 0.000 1.029 176 S CA 1.468 59.683 58.200 0.025 0.000 0.988 176 S CB -0.331 62.879 63.200 0.016 0.000 0.838 176 S HN 0.638 nan 8.310 nan 0.000 0.462 177 A N 0.949 123.783 122.820 0.023 0.000 1.969 177 A HA 0.197 4.517 4.320 -0.001 0.000 0.218 177 A C 2.254 179.834 177.584 -0.008 0.000 1.169 177 A CA 1.602 53.647 52.037 0.014 0.000 0.635 177 A CB -0.851 18.168 19.000 0.032 0.000 0.810 177 A HN 0.542 nan 8.150 nan 0.000 0.445 178 A N -1.101 121.729 122.820 0.017 0.000 1.968 178 A HA -0.019 4.300 4.320 -0.001 0.000 0.217 178 A C 2.407 179.964 177.584 -0.045 0.000 1.169 178 A CA 1.852 53.895 52.037 0.011 0.000 0.638 178 A CB -0.722 18.319 19.000 0.069 0.000 0.812 178 A HN 0.468 nan 8.150 nan 0.000 0.446 179 S N -0.571 115.106 115.700 -0.039 0.000 2.383 179 S HA -0.069 4.400 4.470 -0.001 0.000 0.227 179 S C 1.845 176.381 174.600 -0.107 0.000 1.026 179 S CA 1.249 59.411 58.200 -0.063 0.000 0.981 179 S CB -0.435 62.745 63.200 -0.034 0.000 0.818 179 S HN 0.494 nan 8.310 nan 0.000 0.472 180 I N 0.452 120.953 120.570 -0.114 0.000 2.202 180 I HA -0.175 3.994 4.170 -0.001 0.000 0.242 180 I C 2.680 178.609 176.117 -0.313 0.000 1.091 180 I CA 0.924 62.132 61.300 -0.154 0.000 1.368 180 I CB -0.464 37.481 38.000 -0.091 0.000 1.058 180 I HN 0.428 nan 8.210 nan 0.000 0.410 181 C N 0.828 119.883 119.300 -0.409 0.000 2.401 181 C HA -0.234 4.226 4.460 -0.001 0.000 0.276 181 C C 3.134 177.783 174.990 -0.568 0.000 1.233 181 C CA 1.283 59.841 59.018 -0.768 0.000 1.753 181 C CB -1.067 26.356 27.740 -0.528 0.000 2.029 181 C HN 0.580 nan 8.230 nan 0.000 0.478 182 A N -0.266 122.371 122.820 -0.305 0.000 1.854 182 A HA -0.110 4.210 4.320 -0.001 0.000 0.214 182 A C 2.239 179.703 177.584 -0.200 0.000 1.192 182 A CA 1.643 53.552 52.037 -0.212 0.000 0.611 182 A CB -0.635 18.272 19.000 -0.154 0.000 0.832 182 A HN 0.707 nan 8.150 nan 0.000 0.442 183 K N -0.379 119.913 120.400 -0.180 0.000 2.103 183 K HA -0.082 4.237 4.320 -0.001 0.000 0.207 183 K C 1.874 178.387 176.600 -0.145 0.000 1.048 183 K CA 1.381 57.588 56.287 -0.134 0.000 0.930 183 K CB -0.311 32.127 32.500 -0.104 0.000 0.716 183 K HN 0.296 nan 8.250 nan 0.000 0.444 184 V N 1.013 120.792 119.914 -0.225 0.000 2.307 184 V HA -0.253 3.867 4.120 -0.001 0.000 0.245 184 V C 2.284 178.268 176.094 -0.185 0.000 1.045 184 V CA 2.098 64.267 62.300 -0.218 0.000 1.024 184 V CB -0.556 31.061 31.823 -0.343 0.000 0.651 184 V HN 0.372 nan 8.190 nan 0.000 0.449 185 A N -0.354 122.317 122.820 -0.249 0.000 1.930 185 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 185 A C 2.418 179.961 177.584 -0.070 0.000 1.175 185 A CA 1.635 53.581 52.037 -0.152 0.000 0.627 185 A CB -0.527 18.368 19.000 -0.176 0.000 0.815 185 A HN 0.369 nan 8.150 nan 0.000 0.443 186 R N 0.212 120.663 120.500 -0.082 0.000 2.070 186 R HA -0.132 4.207 4.340 -0.001 0.000 0.233 186 R C 1.306 177.591 176.300 -0.025 0.000 1.137 186 R CA 1.964 58.031 56.100 -0.055 0.000 0.945 186 R CB -0.670 29.584 30.300 -0.076 0.000 0.845 186 R HN 0.541 nan 8.270 nan 0.000 0.430 187 D N 0.055 120.441 120.400 -0.023 0.000 2.219 187 D HA -0.147 4.493 4.640 -0.001 0.000 0.205 187 D C 1.852 178.174 176.300 0.036 0.000 0.970 187 D CA 0.857 54.862 54.000 0.008 0.000 0.851 187 D CB 0.142 40.944 40.800 0.002 0.000 0.943 187 D HN 0.327 nan 8.370 nan 0.000 0.488 188 Q N 0.688 120.504 119.800 0.026 0.000 2.062 188 Q HA -0.019 4.320 4.340 -0.001 0.000 0.196 188 Q C 2.130 178.187 176.000 0.095 0.000 0.967 188 Q CA 1.299 57.132 55.803 0.050 0.000 0.832 188 Q CB -0.036 28.719 28.738 0.029 0.000 0.899 188 Q HN 0.153 nan 8.270 nan 0.000 0.442 189 A N -0.292 122.591 122.820 0.106 0.000 1.940 189 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 189 A C 2.194 179.973 177.584 0.325 0.000 1.176 189 A CA 1.595 53.753 52.037 0.202 0.000 0.631 189 A CB -0.917 18.200 19.000 0.195 0.000 0.814 189 A HN 0.354 nan 8.150 nan 0.000 0.446 190 V N -0.270 119.758 119.914 0.191 0.000 2.591 190 V HA -0.087 4.032 4.120 -0.001 0.000 0.249 190 V C 2.943 179.208 176.094 0.285 0.000 1.053 190 V CA 2.720 65.120 62.300 0.167 0.000 1.068 190 V CB -0.528 31.291 31.823 -0.008 0.000 0.689 190 V HN 0.710 nan 8.190 nan 0.000 0.462 191 K N 0.295 120.838 120.400 0.239 0.000 1.991 191 K HA -0.015 4.304 4.320 -0.001 0.000 0.207 191 K C 2.100 178.830 176.600 0.217 0.000 1.045 191 K CA 1.718 58.139 56.287 0.224 0.000 0.937 191 K CB -1.184 31.389 32.500 0.123 0.000 0.720 191 K HN 0.596 nan 8.250 nan 0.000 0.438 192 K N 0.644 121.150 120.400 0.178 0.000 2.589 192 K HA 0.110 4.429 4.320 -0.001 0.000 0.204 192 K C 0.263 176.953 176.600 0.150 0.000 1.029 192 K CA -0.292 56.075 56.287 0.135 0.000 1.177 192 K CB -1.231 31.316 32.500 0.078 0.000 0.902 192 K HN 0.593 nan 8.250 nan 0.000 0.501 193 W N 1.527 122.854 121.300 0.044 0.000 2.295 193 W HA 0.127 4.786 4.660 -0.001 0.000 0.335 193 W C -0.322 176.214 176.519 0.028 0.000 1.351 193 W CA 0.349 57.686 57.345 -0.013 0.000 1.273 193 W CB 0.486 29.861 29.460 -0.141 0.000 1.214 193 W HN 0.382 nan 8.180 nan 0.000 0.563 194 Q N 5.601 125.042 119.800 -0.599 0.000 2.421 194 Q HA 0.220 4.560 4.340 -0.001 0.000 0.242 194 Q C -1.092 174.738 176.000 -0.283 0.000 1.024 194 Q CA -0.238 55.379 55.803 -0.310 0.000 0.891 194 Q CB -0.052 28.497 28.738 -0.316 0.000 1.222 194 Q HN 0.303 nan 8.270 nan 0.000 0.483 195 F N 3.421 123.350 119.950 -0.035 0.000 2.502 195 F HA 0.004 4.531 4.527 -0.001 0.000 0.371 195 F C 1.367 177.208 175.800 0.068 0.000 1.083 195 F CA 0.005 58.080 58.000 0.125 0.000 1.174 195 F CB 0.838 39.920 39.000 0.137 0.000 1.096 195 F HN 0.433 nan 8.300 nan 0.000 0.545 196 V N 3.418 123.443 119.914 0.185 0.000 2.594 196 V HA -0.193 3.927 4.120 -0.001 0.000 0.253 196 V C 0.754 176.932 176.094 0.139 0.000 1.069 196 V CA 1.572 63.943 62.300 0.119 0.000 1.082 196 V CB -0.371 31.506 31.823 0.090 0.000 0.680 196 V HN 0.626 nan 8.190 nan 0.000 0.469 197 E N 0.329 120.659 120.200 0.217 0.000 2.354 197 E HA 0.161 4.510 4.350 -0.001 0.000 0.269 197 E C 0.348 177.033 176.600 0.143 0.000 1.036 197 E CA 0.098 56.600 56.400 0.170 0.000 0.876 197 E CB 0.608 30.447 29.700 0.230 0.000 1.009 197 E HN 0.323 nan 8.360 nan 0.000 0.416 198 K N 2.996 123.441 120.400 0.075 0.000 3.041 198 K HA 0.129 4.449 4.320 -0.001 0.000 0.243 198 K C -0.584 176.042 176.600 0.043 0.000 1.167 198 K CA -0.274 56.044 56.287 0.053 0.000 1.235 198 K CB -0.642 31.876 32.500 0.030 0.000 1.205 198 K HN 0.282 nan 8.250 nan 0.000 0.448 199 L N -1.027 120.233 121.223 0.062 0.000 2.439 199 L HA 0.261 4.601 4.340 -0.001 0.000 0.269 199 L C 0.233 177.121 176.870 0.030 0.000 1.179 199 L CA -0.555 54.317 54.840 0.053 0.000 0.828 199 L CB 0.096 42.214 42.059 0.098 0.000 1.106 199 L HN 0.007 nan 8.230 nan 0.000 0.467 200 Q N 1.667 121.479 119.800 0.020 0.000 2.314 200 Q HA 0.158 4.498 4.340 -0.001 0.000 0.258 200 Q C -0.235 175.772 176.000 0.012 0.000 0.954 200 Q CA 0.453 56.261 55.803 0.008 0.000 0.890 200 Q CB 0.346 29.083 28.738 -0.003 0.000 1.210 200 Q HN 0.769 nan 8.270 nan 0.000 0.410 201 D N 1.580 121.986 120.400 0.010 0.000 3.620 201 D HA -0.192 4.447 4.640 -0.001 0.000 0.237 201 D C -1.471 174.866 176.300 0.062 0.000 1.111 201 D CA 0.813 54.825 54.000 0.020 0.000 1.070 201 D CB -0.757 40.048 40.800 0.009 0.000 0.891 201 D HN 0.611 nan 8.370 nan 0.000 0.412 202 L N 1.631 122.859 121.223 0.009 0.000 2.369 202 L HA 0.503 4.843 4.340 -0.001 0.000 0.279 202 L C 1.835 178.714 176.870 0.014 0.000 1.108 202 L CA 0.940 55.755 54.840 -0.040 0.000 0.852 202 L CB -0.192 41.745 42.059 -0.204 0.000 1.169 202 L HN 0.526 nan 8.230 nan 0.000 0.452 203 D N 1.215 121.700 120.400 0.142 0.000 2.117 203 D HA -0.064 4.576 4.640 -0.001 0.000 0.197 203 D C 1.703 177.977 176.300 -0.043 0.000 0.987 203 D CA 2.783 56.876 54.000 0.156 0.000 0.829 203 D CB -0.442 40.599 40.800 0.402 0.000 0.961 203 D HN 2.319 nan 8.370 nan 0.000 0.460 204 T N -3.856 110.562 114.554 -0.226 0.000 8.413 204 T HA -0.267 4.083 4.350 -0.001 0.000 0.334 204 T C 0.245 174.392 174.700 -0.922 0.000 1.928 204 T CA 1.729 63.444 62.100 -0.641 0.000 2.815 204 T CB -2.318 66.369 68.868 -0.302 0.000 2.611 204 T HN 0.482 nan 8.240 nan 0.000 1.239 205 D N 1.052 121.132 120.400 -0.533 0.000 3.179 205 D HA 0.476 5.115 4.640 -0.001 0.000 0.267 205 D C 1.060 177.226 176.300 -0.224 0.000 1.348 205 D CA -0.505 53.300 54.000 -0.324 0.000 0.897 205 D CB -0.235 40.508 40.800 -0.094 0.000 1.062 205 D HN 0.781 nan 8.370 nan 0.000 0.494 206 Y N -1.115 119.098 120.300 -0.146 0.000 2.475 206 Y HA 0.270 4.819 4.550 -0.001 0.000 0.289 206 Y C 1.784 177.645 175.900 -0.065 0.000 1.121 206 Y CA -0.043 57.941 58.100 -0.194 0.000 1.257 206 Y CB -0.221 37.933 38.460 -0.510 0.000 1.026 206 Y HN 0.098 nan 8.280 nan 0.000 0.555 207 G N 0.985 109.851 108.800 0.110 0.000 2.520 207 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.248 207 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.248 207 G C 1.219 176.201 174.900 0.136 0.000 1.161 207 G CA 0.831 45.988 45.100 0.095 0.000 0.946 207 G HN 0.750 nan 8.290 nan 0.000 0.565 208 S N 0.099 115.861 115.700 0.104 0.000 2.383 208 S HA 0.309 4.779 4.470 -0.001 0.000 0.227 208 S C 2.676 177.336 174.600 0.099 0.000 1.026 208 S CA 2.221 60.494 58.200 0.122 0.000 0.981 208 S CB -0.205 63.079 63.200 0.139 0.000 0.818 208 S HN 2.919 nan 8.310 nan 0.000 0.472 209 G N -0.679 108.142 108.800 0.036 0.000 2.194 209 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.236 209 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.236 209 G C -0.034 174.751 174.900 -0.191 0.000 0.987 209 G CA 0.102 45.103 45.100 -0.164 0.000 0.635 209 G HN 0.531 nan 8.290 nan 0.000 0.520 210 Y N 1.014 121.244 120.300 -0.116 0.000 2.379 210 Y HA 0.344 4.894 4.550 -0.001 0.000 0.337 210 Y C -0.328 175.549 175.900 -0.040 0.000 1.238 210 Y CA -0.713 57.343 58.100 -0.074 0.000 1.405 210 Y CB 0.737 39.174 38.460 -0.039 0.000 1.310 210 Y HN -0.012 nan 8.280 nan 0.000 0.569 211 P HA -0.171 nan 4.420 nan 0.000 0.215 211 P C 0.432 177.794 177.300 0.103 0.000 1.157 211 P CA 2.103 65.265 63.100 0.103 0.000 0.868 211 P CB 0.184 31.970 31.700 0.143 0.000 0.788 212 N N -0.942 117.829 118.700 0.118 0.000 2.289 212 N HA -0.109 4.631 4.740 -0.001 0.000 0.184 212 N C 0.497 176.050 175.510 0.071 0.000 1.016 212 N CA 0.188 53.286 53.050 0.081 0.000 0.872 212 N CB -0.690 37.834 38.487 0.063 0.000 0.973 212 N HN 0.189 nan 8.380 nan 0.000 0.433 213 D N 0.484 120.935 120.400 0.085 0.000 2.583 213 D HA -0.035 4.604 4.640 -0.001 0.000 0.232 213 D C -1.563 174.782 176.300 0.076 0.000 1.128 213 D CA -1.179 52.866 54.000 0.074 0.000 0.859 213 D CB 0.964 41.818 40.800 0.090 0.000 1.169 213 D HN 0.050 nan 8.370 nan 0.000 0.481 214 P HA -0.086 nan 4.420 nan 0.000 0.218 214 P C 1.010 178.367 177.300 0.094 0.000 1.152 214 P CA 0.940 64.082 63.100 0.071 0.000 0.826 214 P CB 0.210 31.942 31.700 0.053 0.000 0.790 215 K N -0.717 119.740 120.400 0.095 0.000 2.097 215 K HA -0.077 4.243 4.320 -0.001 0.000 0.206 215 K C 1.885 178.598 176.600 0.188 0.000 1.049 215 K CA 1.690 58.050 56.287 0.122 0.000 0.933 215 K CB -0.661 31.893 32.500 0.090 0.000 0.717 215 K HN 0.180 nan 8.250 nan 0.000 0.442 216 T N 1.048 115.701 114.554 0.165 0.000 2.701 216 T HA -0.090 4.260 4.350 -0.001 0.000 0.263 216 T C 1.698 176.531 174.700 0.223 0.000 1.040 216 T CA 1.134 63.346 62.100 0.187 0.000 1.147 216 T CB -0.052 68.873 68.868 0.094 0.000 0.865 216 T HN 0.214 nan 8.240 nan 0.000 0.426 217 K N 1.043 121.539 120.400 0.158 0.000 2.209 217 K HA 0.038 4.358 4.320 -0.001 0.000 0.204 217 K C 2.488 179.189 176.600 0.167 0.000 1.048 217 K CA 0.962 57.337 56.287 0.145 0.000 0.940 217 K CB -0.184 32.379 32.500 0.105 0.000 0.729 217 K HN 0.290 nan 8.250 nan 0.000 0.451 218 A N 0.301 123.232 122.820 0.185 0.000 1.872 218 A HA -0.157 4.163 4.320 -0.001 0.000 0.214 218 A C 1.878 179.608 177.584 0.244 0.000 1.187 218 A CA 0.867 53.011 52.037 0.178 0.000 0.614 218 A CB -0.821 18.277 19.000 0.162 0.000 0.826 218 A HN 0.545 nan 8.150 nan 0.000 0.442 219 W N 0.501 121.894 121.300 0.154 0.000 2.402 219 W HA -0.079 4.581 4.660 -0.001 0.000 0.286 219 W C 1.743 178.422 176.519 0.267 0.000 1.221 219 W CA 1.621 59.099 57.345 0.221 0.000 1.257 219 W CB -0.115 29.467 29.460 0.203 0.000 1.120 219 W HN 0.263 nan 8.180 nan 0.000 0.551 220 L N 0.787 122.258 121.223 0.413 0.000 2.027 220 L HA -0.196 4.144 4.340 -0.001 0.000 0.206 220 L C 2.864 179.913 176.870 0.298 0.000 1.074 220 L CA 2.103 57.149 54.840 0.344 0.000 0.745 220 L CB -1.331 40.868 42.059 0.233 0.000 0.898 220 L HN -0.025 nan 8.230 nan 0.000 0.433 221 K N -0.071 120.439 120.400 0.183 0.000 2.097 221 K HA -0.194 4.125 4.320 -0.001 0.000 0.205 221 K C 1.893 178.506 176.600 0.020 0.000 1.050 221 K CA 1.669 58.017 56.287 0.102 0.000 0.938 221 K CB -0.661 31.887 32.500 0.080 0.000 0.718 221 K HN 0.353 nan 8.250 nan 0.000 0.442 222 E N -0.035 120.161 120.200 -0.008 0.000 2.072 222 E HA -0.081 4.268 4.350 -0.001 0.000 0.191 222 E C 0.331 176.740 176.600 -0.318 0.000 0.985 222 E CA 0.987 57.304 56.400 -0.137 0.000 0.801 222 E CB -0.035 29.605 29.700 -0.100 0.000 0.750 222 E HN 0.810 nan 8.360 nan 0.000 0.452 223 H N -0.531 118.332 119.070 -0.344 0.000 2.508 223 H HA 0.336 4.892 4.556 -0.001 0.000 0.224 223 H C -1.269 173.971 175.328 -0.147 0.000 1.723 223 H CA -0.401 55.434 56.048 -0.354 0.000 1.251 223 H CB 0.286 29.563 29.762 -0.808 0.000 1.627 223 H HN -0.136 nan 8.280 nan 0.000 0.543 224 V N 0.938 120.772 119.914 -0.134 0.000 2.540 224 V HA 0.257 4.376 4.120 -0.001 0.000 0.302 224 V C 0.120 176.115 176.094 -0.164 0.000 1.035 224 V CA -0.905 61.228 62.300 -0.278 0.000 0.873 224 V CB 2.432 34.075 31.823 -0.300 0.000 0.992 224 V HN 0.473 nan 8.190 nan 0.000 0.428 225 E N 5.272 125.396 120.200 -0.127 0.000 2.187 225 E HA 0.416 4.765 4.350 -0.001 0.000 0.268 225 E C -2.113 174.465 176.600 -0.037 0.000 0.896 225 E CA -2.014 54.376 56.400 -0.018 0.000 0.766 225 E CB 2.800 32.573 29.700 0.121 0.000 1.142 225 E HN 0.313 nan 8.360 nan 0.000 0.408 226 P HA -0.149 nan 4.420 nan 0.000 0.216 226 P C 1.244 178.509 177.300 -0.059 0.000 1.150 226 P CA 0.828 63.898 63.100 -0.051 0.000 0.843 226 P CB 0.369 32.042 31.700 -0.044 0.000 0.787 227 V N -1.711 118.159 119.914 -0.072 0.000 2.278 227 V HA -0.104 4.015 4.120 -0.001 0.000 0.238 227 V C 2.090 178.063 176.094 -0.202 0.000 1.039 227 V CA 1.484 63.663 62.300 -0.201 0.000 1.017 227 V CB -1.445 30.169 31.823 -0.349 0.000 0.657 227 V HN -0.067 nan 8.190 nan 0.000 0.462 228 F N 0.827 120.806 119.950 0.048 0.000 2.451 228 F HA 0.252 4.779 4.527 -0.000 0.000 0.299 228 F C 2.022 177.931 175.800 0.180 0.000 1.101 228 F CA 1.195 59.259 58.000 0.107 0.000 1.436 228 F CB -0.523 38.549 39.000 0.121 0.000 1.074 228 F HN 0.382 nan 8.300 nan 0.000 0.553 229 G N 0.267 109.194 108.800 0.212 0.000 5.426 229 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.297 229 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.297 229 G C 0.114 174.923 174.900 -0.152 0.000 1.422 229 G CA 0.288 45.423 45.100 0.058 0.000 0.938 229 G HN 0.264 nan 8.290 nan 0.000 0.754 230 F N 2.293 122.476 119.950 0.387 0.000 2.643 230 F HA 0.628 5.155 4.527 -0.001 0.000 0.314 230 F C -2.019 174.031 175.800 0.417 0.000 1.096 230 F CA -1.516 56.637 58.000 0.255 0.000 0.953 230 F CB 2.425 41.361 39.000 -0.108 0.000 1.345 230 F HN 0.205 nan 8.300 nan 0.000 0.468 231 P HA 0.123 nan 4.420 nan 0.000 0.274 231 P C -0.292 177.324 177.300 0.526 0.000 1.237 231 P CA -0.165 63.265 63.100 0.551 0.000 0.793 231 P CB 0.863 32.972 31.700 0.681 0.000 0.977 232 Q N 0.122 120.170 119.800 0.414 0.000 2.217 232 Q HA -0.203 4.136 4.340 -0.001 0.000 0.209 232 Q C 1.674 177.793 176.000 0.199 0.000 0.988 232 Q CA 1.488 57.491 55.803 0.334 0.000 0.878 232 Q CB -0.560 28.322 28.738 0.241 0.000 0.909 232 Q HN 0.520 nan 8.270 nan 0.000 0.424 233 F N 0.785 120.666 119.950 -0.115 0.000 2.373 233 F HA -0.100 4.426 4.527 -0.001 0.000 0.300 233 F C 0.439 175.938 175.800 -0.503 0.000 1.080 233 F CA 0.224 57.899 58.000 -0.542 0.000 1.417 233 F CB 0.428 38.843 39.000 -0.975 0.000 1.070 233 F HN -0.252 nan 8.300 nan 0.000 0.546 234 V N 2.367 122.108 119.914 -0.288 0.000 2.465 234 V HA 0.199 4.318 4.120 -0.001 0.000 0.279 234 V C 0.230 176.030 176.094 -0.489 0.000 1.045 234 V CA -0.696 61.288 62.300 -0.527 0.000 0.938 234 V CB 1.268 32.729 31.823 -0.603 0.000 0.986 234 V HN 0.001 nan 8.190 nan 0.000 0.467 235 R N 3.786 123.909 120.500 -0.628 0.000 2.309 235 R HA 0.208 4.548 4.340 -0.001 0.000 0.331 235 R C 0.349 176.529 176.300 -0.200 0.000 1.116 235 R CA -0.017 55.810 56.100 -0.455 0.000 0.970 235 R CB 0.064 29.805 30.300 -0.931 0.000 1.024 235 R HN 0.667 nan 8.270 nan 0.000 0.472 236 F N 0.195 120.117 119.950 -0.047 0.000 2.451 236 F HA -0.158 4.368 4.527 -0.001 0.000 0.299 236 F C 2.067 177.942 175.800 0.124 0.000 1.101 236 F CA 1.039 59.082 58.000 0.072 0.000 1.436 236 F CB 0.290 39.352 39.000 0.103 0.000 1.074 236 F HN 0.451 nan 8.300 nan 0.000 0.553 237 S N -1.672 114.224 115.700 0.327 0.000 2.414 237 S HA -0.114 4.356 4.470 -0.001 0.000 0.227 237 S C 0.656 175.422 174.600 0.277 0.000 1.022 237 S CA 0.042 58.412 58.200 0.283 0.000 0.958 237 S CB -0.286 63.091 63.200 0.296 0.000 0.797 237 S HN 0.279 nan 8.310 nan 0.000 0.493 238 W N 2.356 123.616 121.300 -0.066 0.000 2.231 238 W HA 0.043 4.702 4.660 -0.001 0.000 0.341 238 W C 1.620 178.108 176.519 -0.052 0.000 1.298 238 W CA -0.302 56.991 57.345 -0.088 0.000 1.266 238 W CB 0.313 29.684 29.460 -0.148 0.000 1.172 238 W HN 0.181 nan 8.180 nan 0.000 0.568 239 R N 0.931 121.449 120.500 0.031 0.000 2.148 239 R HA -0.140 4.199 4.340 -0.001 0.000 0.227 239 R C 2.379 178.723 176.300 0.074 0.000 1.103 239 R CA 2.221 58.337 56.100 0.027 0.000 0.983 239 R CB -0.553 29.723 30.300 -0.039 0.000 0.874 239 R HN 0.562 nan 8.270 nan 0.000 0.451 240 T N -2.468 112.151 114.554 0.107 0.000 2.821 240 T HA -0.023 4.326 4.350 -0.001 0.000 0.267 240 T C 1.935 176.690 174.700 0.092 0.000 1.046 240 T CA 1.028 63.186 62.100 0.097 0.000 1.139 240 T CB -0.347 68.582 68.868 0.101 0.000 0.871 240 T HN 0.222 nan 8.240 nan 0.000 0.454 241 A N 1.180 124.042 122.820 0.071 0.000 1.878 241 A HA 0.076 4.395 4.320 -0.001 0.000 0.213 241 A C 2.410 180.111 177.584 0.195 0.000 1.192 241 A CA 1.339 53.398 52.037 0.036 0.000 0.619 241 A CB -0.829 18.041 19.000 -0.218 0.000 0.837 241 A HN 0.491 nan 8.150 nan 0.000 0.446 242 Q N -0.566 119.333 119.800 0.166 0.000 2.084 242 Q HA -0.135 4.205 4.340 -0.001 0.000 0.202 242 Q C 2.048 178.137 176.000 0.148 0.000 0.978 242 Q CA 2.283 58.193 55.803 0.178 0.000 0.844 242 Q CB -0.364 28.460 28.738 0.144 0.000 0.898 242 Q HN 0.599 nan 8.270 nan 0.000 0.426 243 T N 1.282 115.906 114.554 0.118 0.000 2.684 243 T HA -0.170 4.180 4.350 -0.001 0.000 0.267 243 T C 1.740 176.501 174.700 0.101 0.000 1.036 243 T CA 1.591 63.747 62.100 0.093 0.000 1.148 243 T CB -0.396 68.516 68.868 0.073 0.000 0.863 243 T HN 0.593 nan 8.240 nan 0.000 0.436 244 I N -0.629 120.020 120.570 0.133 0.000 2.353 244 I HA -0.014 4.155 4.170 -0.001 0.000 0.248 244 I C 2.119 178.290 176.117 0.091 0.000 1.119 244 I CA 1.350 62.723 61.300 0.122 0.000 1.417 244 I CB -0.575 37.518 38.000 0.155 0.000 1.078 244 I HN 0.144 nan 8.210 nan 0.000 0.421 245 L N 1.640 122.940 121.223 0.128 0.000 2.083 245 L HA -0.136 4.204 4.340 -0.001 0.000 0.209 245 L C 3.358 180.277 176.870 0.081 0.000 1.083 245 L CA 1.878 56.774 54.840 0.092 0.000 0.752 245 L CB -1.165 41.008 42.059 0.191 0.000 0.899 245 L HN 0.491 nan 8.230 nan 0.000 0.433 246 E N 0.730 120.986 120.200 0.095 0.000 2.150 246 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 246 E C 2.244 178.873 176.600 0.049 0.000 0.985 246 E CA 1.935 58.380 56.400 0.076 0.000 0.814 246 E CB -0.581 29.166 29.700 0.078 0.000 0.752 246 E HN 0.609 nan 8.360 nan 0.000 0.466 247 K N 0.465 120.891 120.400 0.043 0.000 2.216 247 K HA 0.117 4.436 4.320 -0.001 0.000 0.207 247 K C 2.137 178.745 176.600 0.014 0.000 1.041 247 K CA 0.992 57.296 56.287 0.028 0.000 0.966 247 K CB -0.258 32.260 32.500 0.031 0.000 0.955 247 K HN 0.322 nan 8.250 nan 0.000 0.468 248 E N 0.978 121.183 120.200 0.009 0.000 2.006 248 E HA 0.081 4.431 4.350 -0.001 0.000 0.192 248 E C 1.447 178.029 176.600 -0.030 0.000 0.993 248 E CA 0.976 57.367 56.400 -0.013 0.000 0.808 248 E CB -0.927 28.759 29.700 -0.023 0.000 0.764 248 E HN 0.571 nan 8.360 nan 0.000 0.449 249 A N 2.283 125.079 122.820 -0.041 0.000 2.346 249 A HA 0.070 4.389 4.320 -0.001 0.000 0.252 249 A C 0.422 177.992 177.584 -0.022 0.000 1.089 249 A CA -0.413 51.596 52.037 -0.047 0.000 0.797 249 A CB 0.244 19.206 19.000 -0.063 0.000 1.047 249 A HN -0.046 nan 8.150 nan 0.000 0.494 250 E N 0.615 120.795 120.200 -0.033 0.000 2.437 250 E HA -0.020 4.330 4.350 -0.001 0.000 0.263 250 E C -0.470 176.116 176.600 -0.022 0.000 1.030 250 E CA 0.296 56.675 56.400 -0.035 0.000 0.934 250 E CB 0.296 29.960 29.700 -0.060 0.000 0.943 250 E HN 0.650 nan 8.360 nan 0.000 0.444 251 D N 0.460 120.847 120.400 -0.022 0.000 2.389 251 D HA 0.143 4.783 4.640 -0.001 0.000 0.247 251 D C -1.172 175.106 176.300 -0.037 0.000 1.128 251 D CA 0.073 54.067 54.000 -0.011 0.000 0.884 251 D CB 0.740 41.534 40.800 -0.011 0.000 1.194 251 D HN 0.019 nan 8.370 nan 0.000 0.441 252 V N 5.779 125.681 119.914 -0.019 0.000 2.577 252 V HA 0.477 4.597 4.120 -0.001 0.000 0.303 252 V C -1.072 174.980 176.094 -0.070 0.000 1.042 252 V CA -0.740 61.503 62.300 -0.095 0.000 0.872 252 V CB 1.524 33.273 31.823 -0.123 0.000 0.998 252 V HN 0.571 nan 8.190 nan 0.000 0.423 253 I N 6.952 127.425 120.570 -0.161 0.000 2.406 253 I HA 0.598 4.768 4.170 -0.001 0.000 0.290 253 I C -0.957 175.071 176.117 -0.148 0.000 0.999 253 I CA -0.280 60.983 61.300 -0.062 0.000 1.124 253 I CB 1.121 39.113 38.000 -0.012 0.000 1.289 253 I HN 0.716 nan 8.210 nan 0.000 0.441 254 W N 3.850 125.151 121.300 0.002 0.000 2.578 254 W HA 0.534 5.194 4.660 -0.000 0.000 0.364 254 W C 1.425 177.945 176.519 0.002 0.000 1.144 254 W CA -0.195 57.151 57.345 0.001 0.000 1.242 254 W CB 0.497 29.959 29.460 0.004 0.000 1.382 254 W HN 0.528 nan 8.180 nan 0.000 0.625 255 E N 0.444 120.804 120.200 0.266 0.000 2.333 255 E HA -0.177 4.172 4.350 -0.001 0.000 0.198 255 E C 0.743 177.413 176.600 0.117 0.000 1.007 255 E CA 1.874 58.361 56.400 0.145 0.000 0.845 255 E CB -0.619 29.153 29.700 0.119 0.000 0.766 255 E HN 0.502 nan 8.360 nan 0.000 0.507 256 D N -2.201 118.279 120.400 0.134 0.000 2.503 256 D HA 0.184 4.823 4.640 -0.001 0.000 0.218 256 D C 1.442 177.787 176.300 0.075 0.000 1.183 256 D CA 0.607 54.651 54.000 0.073 0.000 0.827 256 D CB -0.113 40.703 40.800 0.027 0.000 1.034 256 D HN 0.164 nan 8.370 nan 0.000 0.510 257 S N 0.508 116.290 115.700 0.138 0.000 2.399 257 S HA 0.098 4.568 4.470 -0.001 0.000 0.231 257 S C 1.066 175.717 174.600 0.086 0.000 1.022 257 S CA 1.041 59.325 58.200 0.140 0.000 0.983 257 S CB -0.711 62.624 63.200 0.225 0.000 0.803 257 S HN 0.821 nan 8.310 nan 0.000 0.480 258 A N 0.699 123.561 122.820 0.069 0.000 1.815 258 A HA 0.038 4.357 4.320 -0.001 0.000 0.239 258 A C 0.684 178.295 177.584 0.045 0.000 1.327 258 A CA 0.438 52.504 52.037 0.047 0.000 0.710 258 A CB -2.129 16.891 19.000 0.034 0.000 1.192 258 A HN 1.326 nan 8.150 nan 0.000 0.255 285 H N 0.739 119.961 119.070 0.253 0.000 2.730 285 H HA 0.630 5.186 4.556 -0.001 0.000 0.376 285 H C 1.272 176.679 175.328 0.132 0.000 1.299 285 H CA 1.020 57.168 56.048 0.168 0.000 1.447 285 H CB 0.147 29.991 29.762 0.138 0.000 1.493 285 H HN 0.892 nan 8.280 nan 0.000 0.619 286 R N -0.532 120.010 120.500 0.070 0.000 2.096 286 R HA -0.150 4.190 4.340 -0.001 0.000 0.240 286 R C 2.212 178.531 176.300 0.031 0.000 1.139 286 R CA 2.224 58.351 56.100 0.045 0.000 0.952 286 R CB -0.641 29.676 30.300 0.028 0.000 0.854 286 R HN 0.826 nan 8.270 nan 0.000 0.436 287 Y N 0.103 120.318 120.300 -0.143 0.000 2.097 287 Y HA -0.293 4.257 4.550 -0.001 0.000 0.282 287 Y C 1.703 177.495 175.900 -0.180 0.000 1.152 287 Y CA 1.781 59.739 58.100 -0.236 0.000 1.136 287 Y CB -0.216 37.978 38.460 -0.444 0.000 0.975 287 Y HN -0.054 nan 8.280 nan 0.000 0.498 288 F N -0.306 119.761 119.950 0.195 0.000 2.146 288 F HA -0.183 4.344 4.527 -0.001 0.000 0.298 288 F C 2.217 178.020 175.800 0.006 0.000 1.096 288 F CA 1.251 59.312 58.000 0.102 0.000 1.275 288 F CB -1.086 37.988 39.000 0.124 0.000 1.008 288 F HN 0.027 nan 8.300 nan 0.000 0.480 289 L N 0.112 121.440 121.223 0.175 0.000 2.046 289 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 289 L C 2.804 179.688 176.870 0.024 0.000 1.077 289 L CA 1.766 56.658 54.840 0.086 0.000 0.747 289 L CB -1.408 40.692 42.059 0.069 0.000 0.896 289 L HN 0.293 nan 8.230 nan 0.000 0.432 290 E N 0.727 120.913 120.200 -0.023 0.000 2.268 290 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 290 E C 2.106 178.653 176.600 -0.089 0.000 0.995 290 E CA 1.129 57.490 56.400 -0.065 0.000 0.836 290 E CB -0.447 29.193 29.700 -0.100 0.000 0.763 290 E HN 0.541 nan 8.360 nan 0.000 0.491 291 R N -1.596 118.842 120.500 -0.104 0.000 2.432 291 R HA 0.345 4.684 4.340 -0.001 0.000 0.260 291 R C 1.288 177.580 176.300 -0.013 0.000 0.935 291 R CA 0.345 56.389 56.100 -0.094 0.000 1.080 291 R CB 0.612 30.797 30.300 -0.191 0.000 1.155 291 R HN 0.417 nan 8.270 nan 0.000 0.531 292 G N 1.741 110.548 108.800 0.012 0.000 2.305 292 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.287 292 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.287 292 G C -0.191 174.733 174.900 0.041 0.000 1.036 292 G CA 0.131 45.246 45.100 0.024 0.000 0.887 292 G HN 0.186 nan 8.290 nan 0.000 0.505 293 L N -0.337 120.939 121.223 0.088 0.000 2.295 293 L HA 0.733 5.072 4.340 -0.001 0.000 0.285 293 L C 0.198 177.072 176.870 0.007 0.000 1.035 293 L CA -0.711 54.181 54.840 0.087 0.000 0.806 293 L CB 1.596 43.786 42.059 0.218 0.000 1.214 293 L HN 0.285 nan 8.230 nan 0.000 0.426 294 E N 0.669 120.834 120.200 -0.059 0.000 2.416 294 E HA 0.438 4.787 4.350 -0.001 0.000 0.273 294 E C -1.067 175.453 176.600 -0.133 0.000 0.935 294 E CA -0.845 55.486 56.400 -0.114 0.000 0.784 294 E CB 1.890 31.554 29.700 -0.059 0.000 1.301 294 E HN 0.501 nan 8.360 nan 0.000 0.454 295 S N 0.234 115.844 115.700 -0.150 0.000 2.545 295 S HA 0.640 5.110 4.470 -0.001 0.000 0.275 295 S C 0.224 174.781 174.600 -0.071 0.000 1.299 295 S CA -0.887 57.242 58.200 -0.119 0.000 1.048 295 S CB 1.067 64.191 63.200 -0.126 0.000 0.938 295 S HN 0.657 nan 8.310 nan 0.000 0.496 296 A N 2.009 124.797 122.820 -0.053 0.000 2.462 296 A HA 0.487 4.806 4.320 -0.001 0.000 0.243 296 A C 1.015 178.578 177.584 -0.034 0.000 1.076 296 A CA 0.037 52.051 52.037 -0.037 0.000 0.773 296 A CB 0.194 19.178 19.000 -0.028 0.000 1.010 296 A HN 1.053 nan 8.150 nan 0.000 0.493 297 T N -0.866 113.672 114.554 -0.028 0.000 2.993 297 T HA 0.087 4.437 4.350 -0.001 0.000 0.260 297 T C 1.487 176.176 174.700 -0.019 0.000 0.939 297 T CA 1.127 63.213 62.100 -0.024 0.000 0.886 297 T CB -0.250 68.603 68.868 -0.025 0.000 1.209 297 T HN 1.005 nan 8.240 nan 0.000 0.518 298 S N 0.224 115.913 115.700 -0.018 0.000 2.891 298 S HA 0.467 4.937 4.470 -0.001 0.000 0.247 298 S C 0.585 175.176 174.600 -0.014 0.000 1.063 298 S CA 0.363 58.554 58.200 -0.015 0.000 0.857 298 S CB -0.027 63.165 63.200 -0.015 0.000 0.800 298 S HN 0.567 nan 8.310 nan 0.000 0.540 299 L N 0.000 121.214 121.223 -0.015 0.000 2.949 299 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 299 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 299 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502