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 2qmx_1_B DATA FIRST_RESID 3 DATA SEQUENCE NWLIAYQGEP GAYSEIAALR FGEPLPCESF DDVFSAVTEQ KADYAVIPIE DATA SEQUENCE NSLGGSIHQN YDLLLRRPVV ILAETFVKVE HCLLGLPGAS VETATKAXSH DATA SEQUENCE PQALVQCHNF FATHPQIRAE AAYDTAGSAK XVAESRDKSA LAIASKRAGE DATA SEQUENCE LYGLDILKEN LADEEWNITR FFCIAHENNP DISHLKVRPD VARQKTSIVF DATA SEQUENCE ALPNEQGSLF RALATFALRG IDLTKIESRP SRKKAFEYLF YADFIGHRED DATA SEQUENCE QNVHNALENL REFATXVKVL GSYGVVNP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.631 175.510 0.202 0.000 1.280 3 N CA 0.000 53.207 53.050 0.261 0.000 0.885 3 N CB 0.000 38.586 38.487 0.165 0.000 1.341 4 W N 2.293 123.639 121.300 0.076 0.000 2.639 4 W HA 0.551 5.218 4.660 0.011 0.000 0.347 4 W C -0.736 175.872 176.519 0.148 0.000 1.067 4 W CA -0.647 56.768 57.345 0.117 0.000 1.218 4 W CB 1.445 31.030 29.460 0.208 0.000 1.393 4 W HN 0.332 nan 8.180 nan 0.000 0.557 5 L N 4.118 125.535 121.223 0.323 0.000 2.265 5 L HA 0.327 4.673 4.340 0.010 0.000 0.288 5 L C -0.132 176.914 176.870 0.294 0.000 1.058 5 L CA -0.345 54.621 54.840 0.210 0.000 0.809 5 L CB 0.405 42.512 42.059 0.079 0.000 1.179 5 L HN 0.049 nan 8.230 nan 0.000 0.429 6 I N 4.885 125.608 120.570 0.254 0.000 2.371 6 I HA 0.354 4.530 4.170 0.010 0.000 0.282 6 I C 0.548 176.798 176.117 0.222 0.000 1.031 6 I CA -0.636 60.815 61.300 0.250 0.000 1.180 6 I CB 0.897 39.030 38.000 0.222 0.000 1.336 6 I HN 0.594 nan 8.210 nan 0.000 0.467 7 A N 7.920 130.832 122.820 0.154 0.000 2.477 7 A HA 0.469 4.795 4.320 0.010 0.000 0.246 7 A C -0.652 177.030 177.584 0.164 0.000 1.078 7 A CA 0.241 52.337 52.037 0.097 0.000 0.770 7 A CB 0.074 19.088 19.000 0.023 0.000 1.011 7 A HN 0.696 nan 8.150 nan 0.000 0.494 8 Y N -0.341 119.970 120.300 0.018 0.000 2.597 8 Y HA 0.598 5.154 4.550 0.010 0.000 0.340 8 Y C -0.612 175.295 175.900 0.012 0.000 1.097 8 Y CA -1.238 56.885 58.100 0.037 0.000 1.037 8 Y CB 1.233 39.706 38.460 0.021 0.000 1.305 8 Y HN 0.531 nan 8.280 nan 0.000 0.463 9 Q N 2.330 122.166 119.800 0.060 0.000 2.314 9 Q HA 0.586 4.932 4.340 0.010 0.000 0.257 9 Q C -0.070 175.931 176.000 0.001 0.000 0.975 9 Q CA 0.855 56.537 55.803 -0.202 0.000 0.933 9 Q CB 0.818 29.141 28.738 -0.692 0.000 1.195 9 Q HN 1.234 nan 8.270 nan 0.000 0.426 10 G N 3.556 112.286 108.800 -0.115 0.000 2.278 10 G HA2 -0.048 3.917 3.960 0.010 0.000 0.265 10 G HA3 -0.048 3.917 3.960 0.010 0.000 0.265 10 G C -1.474 173.458 174.900 0.054 0.000 1.329 10 G CA -0.191 44.955 45.100 0.076 0.000 1.017 10 G HN 0.646 nan 8.290 nan 0.000 0.472 11 E N -0.347 119.971 120.200 0.196 0.000 2.339 11 E HA 0.708 5.064 4.350 0.010 0.000 0.262 11 E C -2.949 173.806 176.600 0.259 0.000 0.934 11 E CA -2.149 54.362 56.400 0.186 0.000 0.802 11 E CB 2.488 32.268 29.700 0.133 0.000 1.275 11 E HN 0.276 nan 8.360 nan 0.000 0.427 12 P HA 0.026 nan 4.420 nan 0.000 0.265 12 P C 0.531 177.869 177.300 0.064 0.000 1.187 12 P CA 1.841 65.006 63.100 0.108 0.000 0.766 12 P CB 0.570 32.294 31.700 0.040 0.000 0.820 13 G N 1.502 110.281 108.800 -0.034 0.000 2.475 13 G HA2 -0.184 3.782 3.960 0.010 0.000 0.209 13 G HA3 -0.184 3.782 3.960 0.010 0.000 0.209 13 G C 0.492 175.290 174.900 -0.169 0.000 1.127 13 G CA -0.012 45.049 45.100 -0.065 0.000 0.681 13 G HN 0.828 nan 8.290 nan 0.000 0.517 14 A N 0.094 122.854 122.820 -0.100 0.000 2.583 14 A HA 0.475 4.801 4.320 0.010 0.000 0.231 14 A C 1.035 178.480 177.584 -0.233 0.000 1.065 14 A CA 1.230 53.188 52.037 -0.131 0.000 0.760 14 A CB -0.071 18.979 19.000 0.084 0.000 1.001 14 A HN 0.904 nan 8.150 nan 0.000 0.509 15 Y N 1.486 121.810 120.300 0.040 0.000 2.151 15 Y HA -0.225 4.331 4.550 0.010 0.000 0.284 15 Y C 2.829 178.688 175.900 -0.070 0.000 1.166 15 Y CA 2.153 60.272 58.100 0.031 0.000 1.163 15 Y CB -0.382 38.156 38.460 0.130 0.000 0.974 15 Y HN 0.612 nan 8.280 nan 0.000 0.511 16 S N -0.549 115.247 115.700 0.160 0.000 2.440 16 S HA -0.208 4.268 4.470 0.010 0.000 0.238 16 S C 1.896 176.200 174.600 -0.493 0.000 1.010 16 S CA 1.272 59.466 58.200 -0.011 0.000 0.972 16 S CB -0.207 63.220 63.200 0.379 0.000 0.774 16 S HN 0.520 nan 8.310 nan 0.000 0.501 17 E N 0.537 120.364 120.200 -0.623 0.000 2.102 17 E HA 0.024 4.379 4.350 0.010 0.000 0.190 17 E C 1.900 178.188 176.600 -0.521 0.000 0.971 17 E CA 0.324 56.133 56.400 -0.984 0.000 0.821 17 E CB -0.048 29.204 29.700 -0.746 0.000 0.777 17 E HN 0.420 nan 8.360 nan 0.000 0.460 18 I N 1.677 122.038 120.570 -0.349 0.000 2.145 18 I HA -0.337 3.839 4.170 0.010 0.000 0.244 18 I C 2.559 178.500 176.117 -0.293 0.000 1.075 18 I CA 1.648 62.804 61.300 -0.240 0.000 1.332 18 I CB -0.255 37.675 38.000 -0.117 0.000 1.033 18 I HN 0.151 nan 8.210 nan 0.000 0.410 19 A N 0.220 122.763 122.820 -0.462 0.000 1.898 19 A HA -0.084 4.242 4.320 0.010 0.000 0.216 19 A C 2.535 179.978 177.584 -0.236 0.000 1.181 19 A CA 1.554 53.262 52.037 -0.549 0.000 0.620 19 A CB -0.929 17.164 19.000 -1.511 0.000 0.819 19 A HN 0.423 nan 8.150 nan 0.000 0.442 20 A N -0.290 122.361 122.820 -0.283 0.000 1.917 20 A HA -0.109 4.216 4.320 0.010 0.000 0.219 20 A C 2.038 179.624 177.584 0.002 0.000 1.182 20 A CA 1.594 53.581 52.037 -0.083 0.000 0.633 20 A CB -0.582 18.279 19.000 -0.231 0.000 0.819 20 A HN 0.473 nan 8.150 nan 0.000 0.448 21 L N -0.735 120.412 121.223 -0.126 0.000 2.610 21 L HA -0.019 4.327 4.340 0.010 0.000 0.232 21 L C 2.040 178.815 176.870 -0.158 0.000 1.149 21 L CA 0.183 54.956 54.840 -0.112 0.000 0.872 21 L CB -0.136 41.837 42.059 -0.142 0.000 0.992 21 L HN 0.355 nan 8.230 nan 0.000 0.447 22 R N -1.292 119.050 120.500 -0.263 0.000 2.310 22 R HA 0.063 4.409 4.340 0.010 0.000 0.202 22 R C 0.877 176.743 176.300 -0.722 0.000 0.933 22 R CA 0.620 56.415 56.100 -0.510 0.000 1.054 22 R CB 0.152 30.072 30.300 -0.634 0.000 0.985 22 R HN 0.300 nan 8.270 nan 0.000 0.489 23 F N -0.798 119.087 119.950 -0.108 0.000 2.699 23 F HA 0.358 4.890 4.527 0.009 0.000 0.295 23 F C 1.375 177.119 175.800 -0.093 0.000 1.052 23 F CA 0.315 58.234 58.000 -0.135 0.000 1.239 23 F CB 0.792 39.692 39.000 -0.167 0.000 1.018 23 F HN 0.070 nan 8.300 nan 0.000 0.627 24 G N -0.384 108.497 108.800 0.135 0.000 2.485 24 G HA2 0.275 4.240 3.960 0.010 0.000 0.182 24 G HA3 0.275 4.240 3.960 0.010 0.000 0.182 24 G C -1.534 173.438 174.900 0.121 0.000 1.172 24 G CA -0.677 44.515 45.100 0.154 0.000 0.996 24 G HN -0.148 nan 8.290 nan 0.000 0.496 25 E N 1.771 122.061 120.200 0.149 0.000 2.167 25 E HA 0.593 4.949 4.350 0.010 0.000 0.284 25 E C -2.434 174.245 176.600 0.132 0.000 1.016 25 E CA -1.853 54.611 56.400 0.106 0.000 0.817 25 E CB 1.539 31.289 29.700 0.083 0.000 1.080 25 E HN 0.114 nan 8.360 nan 0.000 0.397 26 P HA 0.108 nan 4.420 nan 0.000 0.276 26 P C -1.206 176.259 177.300 0.275 0.000 1.235 26 P CA -0.429 62.823 63.100 0.252 0.000 0.772 26 P CB 0.596 32.395 31.700 0.166 0.000 0.871 27 L N 6.460 127.820 121.223 0.228 0.000 2.295 27 L HA 0.543 4.889 4.340 0.010 0.000 0.281 27 L C -2.602 174.136 176.870 -0.219 0.000 1.018 27 L CA -2.633 52.227 54.840 0.034 0.000 0.841 27 L CB 1.176 43.246 42.059 0.018 0.000 1.218 27 L HN 0.200 nan 8.230 nan 0.000 0.424 28 P HA 0.306 nan 4.420 nan 0.000 0.279 28 P C -1.099 175.951 177.300 -0.416 0.000 1.239 28 P CA -0.334 62.318 63.100 -0.747 0.000 0.789 28 P CB 1.391 32.860 31.700 -0.385 0.000 0.933 29 C N 1.756 120.794 119.300 -0.436 0.000 2.994 29 C HA 0.315 4.781 4.460 0.010 0.000 0.304 29 C C 1.722 176.592 174.990 -0.199 0.000 1.273 29 C CA -0.430 58.445 59.018 -0.239 0.000 1.537 29 C CB 2.212 29.839 27.740 -0.189 0.000 2.001 29 C HN 0.600 nan 8.230 nan 0.000 0.471 30 E N 0.483 120.608 120.200 -0.124 0.000 2.140 30 E HA 0.052 4.408 4.350 0.010 0.000 0.191 30 E C 0.360 176.902 176.600 -0.097 0.000 0.973 30 E CA 0.825 57.174 56.400 -0.085 0.000 0.829 30 E CB 0.345 30.013 29.700 -0.053 0.000 0.781 30 E HN 0.687 nan 8.360 nan 0.000 0.466 31 S N -0.165 115.479 115.700 -0.093 0.000 2.607 31 S HA 0.312 4.787 4.470 0.010 0.000 0.303 31 S C 0.518 175.062 174.600 -0.094 0.000 1.086 31 S CA -0.727 57.422 58.200 -0.085 0.000 0.995 31 S CB 0.901 64.116 63.200 0.024 0.000 1.084 31 S HN -0.028 nan 8.310 nan 0.000 0.507 32 F N 1.657 121.672 119.950 0.107 0.000 2.161 32 F HA -0.116 4.417 4.527 0.011 0.000 0.300 32 F C 1.849 177.821 175.800 0.287 0.000 1.089 32 F CA 1.301 59.411 58.000 0.183 0.000 1.282 32 F CB -0.953 38.188 39.000 0.234 0.000 1.010 32 F HN 0.558 nan 8.300 nan 0.000 0.485 33 D N 0.107 120.719 120.400 0.355 0.000 2.116 33 D HA -0.202 4.444 4.640 0.010 0.000 0.193 33 D C 1.772 178.193 176.300 0.202 0.000 0.998 33 D CA 1.807 55.948 54.000 0.236 0.000 0.836 33 D CB -0.352 40.520 40.800 0.121 0.000 0.951 33 D HN 0.192 nan 8.370 nan 0.000 0.449 34 D N -0.245 120.233 120.400 0.130 0.000 2.144 34 D HA -0.089 4.557 4.640 0.010 0.000 0.199 34 D C 2.227 178.581 176.300 0.089 0.000 0.984 34 D CA 0.371 54.417 54.000 0.076 0.000 0.834 34 D CB -0.374 40.434 40.800 0.014 0.000 0.955 34 D HN 0.107 nan 8.370 nan 0.000 0.465 35 V N 0.527 120.512 119.914 0.119 0.000 2.261 35 V HA -0.246 3.880 4.120 0.010 0.000 0.246 35 V C 2.168 178.296 176.094 0.057 0.000 1.047 35 V CA 1.454 63.795 62.300 0.070 0.000 1.015 35 V CB -0.621 31.260 31.823 0.096 0.000 0.642 35 V HN 0.073 nan 8.190 nan 0.000 0.446 36 F N 0.126 120.125 119.950 0.083 0.000 2.113 36 F HA -0.139 4.393 4.527 0.009 0.000 0.297 36 F C 2.807 178.628 175.800 0.035 0.000 1.103 36 F CA 1.868 59.896 58.000 0.047 0.000 1.248 36 F CB -0.744 38.277 39.000 0.035 0.000 0.999 36 F HN -0.009 nan 8.300 nan 0.000 0.475 37 S N -0.535 115.310 115.700 0.242 0.000 2.469 37 S HA -0.115 4.360 4.470 0.010 0.000 0.238 37 S C 2.151 176.809 174.600 0.098 0.000 0.998 37 S CA 0.768 59.052 58.200 0.140 0.000 0.957 37 S CB -0.464 62.795 63.200 0.099 0.000 0.764 37 S HN 0.335 nan 8.310 nan 0.000 0.514 38 A N 0.826 123.696 122.820 0.084 0.000 1.873 38 A HA -0.017 4.308 4.320 0.010 0.000 0.215 38 A C 2.359 179.970 177.584 0.046 0.000 1.186 38 A CA 1.658 53.721 52.037 0.044 0.000 0.616 38 A CB -1.031 17.981 19.000 0.020 0.000 0.823 38 A HN 0.583 nan 8.150 nan 0.000 0.442 39 V N -1.075 118.871 119.914 0.054 0.000 2.231 39 V HA -0.165 3.961 4.120 0.010 0.000 0.240 39 V C 2.409 178.583 176.094 0.134 0.000 1.039 39 V CA 2.826 65.163 62.300 0.061 0.000 0.998 39 V CB -2.138 29.700 31.823 0.025 0.000 0.639 39 V HN 0.789 nan 8.190 nan 0.000 0.451 40 T N -1.327 113.325 114.554 0.162 0.000 3.045 40 T HA -0.239 4.117 4.350 0.010 0.000 0.269 40 T C 0.989 175.795 174.700 0.176 0.000 1.189 40 T CA 2.221 64.442 62.100 0.201 0.000 1.090 40 T CB -0.649 68.296 68.868 0.128 0.000 0.792 40 T HN 0.776 nan 8.240 nan 0.000 0.607 41 E N 0.120 120.390 120.200 0.117 0.000 3.640 41 E HA 0.179 4.535 4.350 0.010 0.000 0.157 41 E C 0.073 176.691 176.600 0.030 0.000 0.974 41 E CA -0.246 56.192 56.400 0.063 0.000 1.465 41 E CB -0.549 29.181 29.700 0.050 0.000 1.098 41 E HN 0.589 nan 8.360 nan 0.000 0.414 42 Q N -0.213 119.604 119.800 0.027 0.000 2.468 42 Q HA -0.297 4.049 4.340 0.010 0.000 0.256 42 Q C 1.144 177.135 176.000 -0.015 0.000 0.984 42 Q CA 1.023 56.822 55.803 -0.008 0.000 1.110 42 Q CB -0.758 27.961 28.738 -0.031 0.000 1.527 42 Q HN 0.091 nan 8.270 nan 0.000 0.535 43 K N 0.298 120.695 120.400 -0.005 0.000 2.217 43 K HA 0.135 4.460 4.320 0.010 0.000 0.202 43 K C 0.457 177.046 176.600 -0.018 0.000 1.051 43 K CA 1.444 57.723 56.287 -0.013 0.000 0.952 43 K CB 0.357 32.854 32.500 -0.005 0.000 0.736 43 K HN 0.409 nan 8.250 nan 0.000 0.453 44 A N 0.068 122.882 122.820 -0.010 0.000 2.572 44 A HA 0.416 4.742 4.320 0.010 0.000 0.295 44 A C -0.353 177.207 177.584 -0.040 0.000 1.072 44 A CA -0.654 51.382 52.037 -0.002 0.000 0.691 44 A CB 1.084 20.101 19.000 0.028 0.000 1.291 44 A HN 0.005 nan 8.150 nan 0.000 0.404 45 D N -0.520 119.829 120.400 -0.086 0.000 2.240 45 D HA 0.146 4.792 4.640 0.010 0.000 0.206 45 D C -0.392 175.503 176.300 -0.675 0.000 0.963 45 D CA 1.882 55.656 54.000 -0.378 0.000 0.863 45 D CB 0.124 40.643 40.800 -0.468 0.000 0.973 45 D HN 0.559 nan 8.370 nan 0.000 0.501 46 Y N -0.626 119.720 120.300 0.078 0.000 2.634 46 Y HA 0.649 5.205 4.550 0.010 0.000 0.340 46 Y C -0.127 175.753 175.900 -0.034 0.000 1.058 46 Y CA -1.408 56.690 58.100 -0.003 0.000 1.081 46 Y CB 1.770 40.216 38.460 -0.024 0.000 1.295 46 Y HN -0.238 nan 8.280 nan 0.000 0.487 47 A N 0.253 123.115 122.820 0.069 0.000 2.556 47 A HA 0.766 5.092 4.320 0.010 0.000 0.294 47 A C -2.096 175.430 177.584 -0.097 0.000 1.091 47 A CA -0.783 51.237 52.037 -0.029 0.000 0.704 47 A CB 1.790 20.695 19.000 -0.159 0.000 1.300 47 A HN 0.543 nan 8.150 nan 0.000 0.406 48 V N 3.129 123.021 119.914 -0.036 0.000 2.407 48 V HA 0.499 4.625 4.120 0.010 0.000 0.291 48 V C -1.281 174.884 176.094 0.119 0.000 1.018 48 V CA -0.527 61.749 62.300 -0.041 0.000 0.842 48 V CB 1.103 32.882 31.823 -0.074 0.000 0.996 48 V HN 0.674 nan 8.190 nan 0.000 0.426 49 I N 9.061 129.681 120.570 0.083 0.000 2.406 49 I HA 0.472 4.647 4.170 0.010 0.000 0.290 49 I C -2.417 173.652 176.117 -0.080 0.000 0.999 49 I CA -2.757 58.535 61.300 -0.012 0.000 1.124 49 I CB 2.142 39.995 38.000 -0.245 0.000 1.289 49 I HN 0.391 nan 8.210 nan 0.000 0.441 50 P HA 0.202 nan 4.420 nan 0.000 0.276 50 P C 0.337 177.213 177.300 -0.707 0.000 1.243 50 P CA -0.076 62.546 63.100 -0.797 0.000 0.768 50 P CB 2.016 33.307 31.700 -0.682 0.000 0.856 51 I N 2.634 122.714 120.570 -0.816 0.000 3.718 51 I HA 0.160 4.336 4.170 0.010 0.000 0.297 51 I C 0.377 176.178 176.117 -0.526 0.000 1.220 51 I CA 0.895 61.720 61.300 -0.791 0.000 1.381 51 I CB 0.387 37.686 38.000 -1.168 0.000 1.238 51 I HN 0.389 nan 8.210 nan 0.000 0.448 52 E N -0.541 119.356 120.200 -0.506 0.000 2.423 52 E HA 0.371 4.727 4.350 0.010 0.000 0.280 52 E C -1.044 175.345 176.600 -0.352 0.000 1.030 52 E CA -0.851 55.354 56.400 -0.324 0.000 0.812 52 E CB 1.063 30.659 29.700 -0.173 0.000 1.313 52 E HN -0.032 nan 8.360 nan 0.000 0.456 53 N N 0.344 118.887 118.700 -0.262 0.000 2.249 53 N HA 0.100 4.845 4.740 0.010 0.000 0.296 53 N C 0.195 175.580 175.510 -0.208 0.000 1.051 53 N CA -0.127 52.764 53.050 -0.264 0.000 0.815 53 N CB 1.964 40.299 38.487 -0.253 0.000 1.487 53 N HN 0.571 nan 8.380 nan 0.000 0.475 54 S N 2.513 118.041 115.700 -0.286 0.000 2.442 54 S HA -0.113 4.363 4.470 0.010 0.000 0.236 54 S C 1.524 176.060 174.600 -0.106 0.000 1.007 54 S CA 0.772 58.807 58.200 -0.275 0.000 0.965 54 S CB 0.008 62.751 63.200 -0.763 0.000 0.773 54 S HN 0.520 nan 8.310 nan 0.000 0.504 55 L N 0.854 122.007 121.223 -0.117 0.000 2.286 55 L HA 0.450 4.796 4.340 0.010 0.000 0.203 55 L C 1.977 178.826 176.870 -0.035 0.000 1.068 55 L CA 1.168 55.981 54.840 -0.045 0.000 0.811 55 L CB -1.155 40.872 42.059 -0.053 0.000 0.989 55 L HN 0.448 nan 8.230 nan 0.000 0.467 56 G N -1.620 107.140 108.800 -0.067 0.000 2.783 56 G HA2 0.504 4.470 3.960 0.010 0.000 0.182 56 G HA3 0.504 4.470 3.960 0.010 0.000 0.182 56 G C 0.167 175.030 174.900 -0.062 0.000 1.516 56 G CA 0.207 45.272 45.100 -0.058 0.000 1.079 56 G HN 0.394 nan 8.290 nan 0.000 0.573 57 G N -1.319 107.430 108.800 -0.085 0.000 3.253 57 G HA2 0.458 4.424 3.960 0.010 0.000 0.175 57 G HA3 0.458 4.424 3.960 0.010 0.000 0.175 57 G C -0.326 174.503 174.900 -0.119 0.000 1.098 57 G CA 0.070 45.122 45.100 -0.079 0.000 0.790 57 G HN 0.664 nan 8.290 nan 0.000 0.648 58 S N -0.092 115.545 115.700 -0.105 0.000 2.562 58 S HA 0.218 4.694 4.470 0.010 0.000 0.281 58 S C 0.135 174.617 174.600 -0.197 0.000 1.333 58 S CA -0.109 58.055 58.200 -0.060 0.000 1.052 58 S CB 1.020 64.293 63.200 0.122 0.000 0.884 58 S HN 0.635 nan 8.310 nan 0.000 0.506 59 I N 3.146 123.625 120.570 -0.152 0.000 2.256 59 I HA 0.238 4.414 4.170 0.010 0.000 0.294 59 I C 0.910 177.030 176.117 0.004 0.000 1.127 59 I CA 0.029 61.230 61.300 -0.166 0.000 1.247 59 I CB -0.066 37.810 38.000 -0.207 0.000 1.460 59 I HN 0.723 nan 8.210 nan 0.000 0.511 60 H N 3.316 122.466 119.070 0.134 0.000 2.319 60 H HA -0.246 4.315 4.556 0.009 0.000 0.297 60 H C 1.869 177.262 175.328 0.109 0.000 1.097 60 H CA 1.978 58.141 56.048 0.191 0.000 1.285 60 H CB 0.052 29.901 29.762 0.145 0.000 1.368 60 H HN 0.810 nan 8.280 nan 0.000 0.495 61 Q N 1.105 120.996 119.800 0.152 0.000 2.112 61 Q HA -0.235 4.111 4.340 0.010 0.000 0.206 61 Q C 1.460 177.452 176.000 -0.014 0.000 0.987 61 Q CA 1.858 57.697 55.803 0.061 0.000 0.858 61 Q CB -0.010 28.757 28.738 0.050 0.000 0.905 61 Q HN 0.421 nan 8.270 nan 0.000 0.420 62 N N -0.316 118.330 118.700 -0.091 0.000 2.106 62 N HA -0.120 4.626 4.740 0.010 0.000 0.188 62 N C 1.501 176.944 175.510 -0.111 0.000 1.029 62 N CA 1.403 54.352 53.050 -0.168 0.000 0.848 62 N CB -0.732 37.528 38.487 -0.379 0.000 1.007 62 N HN 0.329 nan 8.380 nan 0.000 0.423 63 Y N 1.916 122.157 120.300 -0.099 0.000 2.069 63 Y HA -0.247 4.309 4.550 0.010 0.000 0.278 63 Y C 2.169 178.035 175.900 -0.057 0.000 1.175 63 Y CA 1.533 59.560 58.100 -0.121 0.000 1.134 63 Y CB -0.634 37.648 38.460 -0.297 0.000 0.965 63 Y HN 0.066 nan 8.280 nan 0.000 0.498 64 D N -0.382 120.098 120.400 0.134 0.000 2.192 64 D HA -0.219 4.427 4.640 0.010 0.000 0.189 64 D C 2.079 178.328 176.300 -0.086 0.000 1.007 64 D CA 1.579 55.597 54.000 0.030 0.000 0.859 64 D CB -0.400 40.409 40.800 0.015 0.000 0.936 64 D HN 0.188 nan 8.370 nan 0.000 0.447 65 L N -0.099 120.997 121.223 -0.212 0.000 2.209 65 L HA 0.006 4.352 4.340 0.010 0.000 0.207 65 L C 2.045 178.632 176.870 -0.472 0.000 1.094 65 L CA 0.616 55.141 54.840 -0.525 0.000 0.790 65 L CB -0.526 40.921 42.059 -1.019 0.000 0.932 65 L HN 0.043 nan 8.230 nan 0.000 0.447 66 L N -0.842 120.294 121.223 -0.145 0.000 2.127 66 L HA -0.170 4.175 4.340 0.010 0.000 0.211 66 L C 2.192 179.074 176.870 0.020 0.000 1.089 66 L CA 1.469 56.351 54.840 0.071 0.000 0.757 66 L CB -0.806 41.301 42.059 0.081 0.000 0.899 66 L HN 0.316 nan 8.230 nan 0.000 0.434 67 L N -1.379 119.846 121.223 0.003 0.000 2.270 67 L HA -0.000 4.346 4.340 0.010 0.000 0.210 67 L C 2.232 179.090 176.870 -0.021 0.000 1.104 67 L CA 1.279 56.130 54.840 0.019 0.000 0.804 67 L CB -0.420 41.673 42.059 0.056 0.000 0.937 67 L HN 0.106 nan 8.230 nan 0.000 0.450 68 R N -0.595 119.859 120.500 -0.076 0.000 2.312 68 R HA 0.242 4.588 4.340 0.010 0.000 0.205 68 R C 0.010 176.251 176.300 -0.099 0.000 0.904 68 R CA -0.058 55.990 56.100 -0.087 0.000 1.052 68 R CB 0.324 30.555 30.300 -0.115 0.000 1.014 68 R HN 0.254 nan 8.270 nan 0.000 0.503 69 R N 1.496 121.932 120.500 -0.106 0.000 2.637 69 R HA 0.250 4.595 4.340 0.010 0.000 0.291 69 R C -2.445 173.822 176.300 -0.056 0.000 0.963 69 R CA -2.039 54.018 56.100 -0.072 0.000 0.901 69 R CB 1.558 31.823 30.300 -0.060 0.000 1.160 69 R HN -0.140 nan 8.270 nan 0.000 0.457 70 P HA 0.061 nan 4.420 nan 0.000 0.249 70 P C -0.740 176.337 177.300 -0.373 0.000 1.737 70 P CA 0.323 63.277 63.100 -0.243 0.000 1.128 70 P CB 0.345 31.856 31.700 -0.314 0.000 1.942 71 V N 3.003 122.825 119.914 -0.154 0.000 3.178 71 V HA 0.502 4.628 4.120 0.010 0.000 0.302 71 V C -1.231 174.834 176.094 -0.048 0.000 1.262 71 V CA -0.957 61.289 62.300 -0.090 0.000 1.030 71 V CB 3.297 35.135 31.823 0.024 0.000 1.074 71 V HN 0.060 nan 8.190 nan 0.000 0.438 72 V N 5.305 125.189 119.914 -0.050 0.000 2.655 72 V HA 0.493 4.619 4.120 0.010 0.000 0.301 72 V C -0.907 175.116 176.094 -0.118 0.000 1.082 72 V CA -0.663 61.603 62.300 -0.058 0.000 0.899 72 V CB 1.908 33.725 31.823 -0.009 0.000 1.014 72 V HN 0.729 nan 8.190 nan 0.000 0.429 73 I N 7.264 127.695 120.570 -0.231 0.000 2.742 73 I HA 0.046 4.221 4.170 0.010 0.000 0.287 73 I C 1.174 177.170 176.117 -0.201 0.000 1.186 73 I CA 0.569 61.619 61.300 -0.417 0.000 1.417 73 I CB 0.008 37.386 38.000 -1.038 0.000 1.377 73 I HN 0.543 nan 8.210 nan 0.000 0.556 74 L N 4.758 125.883 121.223 -0.164 0.000 2.513 74 L HA 0.427 4.773 4.340 0.010 0.000 0.222 74 L C 0.784 177.677 176.870 0.038 0.000 1.096 74 L CA 0.282 55.107 54.840 -0.025 0.000 0.857 74 L CB 0.024 42.072 42.059 -0.018 0.000 1.026 74 L HN 0.835 nan 8.230 nan 0.000 0.469 75 A N 0.620 123.398 122.820 -0.070 0.000 2.567 75 A HA 0.537 4.863 4.320 0.010 0.000 0.291 75 A C -1.482 176.110 177.584 0.013 0.000 1.048 75 A CA -0.626 51.475 52.037 0.107 0.000 0.661 75 A CB 1.188 20.343 19.000 0.258 0.000 1.288 75 A HN 0.121 nan 8.150 nan 0.000 0.424 76 E N 0.107 120.460 120.200 0.255 0.000 2.317 76 E HA 0.774 5.130 4.350 0.010 0.000 0.270 76 E C -0.824 175.943 176.600 0.280 0.000 0.885 76 E CA -0.668 55.874 56.400 0.237 0.000 0.760 76 E CB 2.341 32.216 29.700 0.292 0.000 1.227 76 E HN 0.637 nan 8.360 nan 0.000 0.434 77 T N 1.429 116.092 114.554 0.182 0.000 2.901 77 T HA 0.595 4.950 4.350 0.010 0.000 0.293 77 T C -1.778 172.875 174.700 -0.080 0.000 1.084 77 T CA -0.638 61.565 62.100 0.172 0.000 1.008 77 T CB 0.797 69.768 68.868 0.172 0.000 1.170 77 T HN 0.406 nan 8.240 nan 0.000 0.509 78 F N 2.004 122.028 119.950 0.123 0.000 2.427 78 F HA 0.594 5.127 4.527 0.010 0.000 0.348 78 F C -0.146 175.699 175.800 0.074 0.000 1.125 78 F CA -0.762 57.283 58.000 0.075 0.000 0.989 78 F CB 1.852 40.869 39.000 0.029 0.000 1.165 78 F HN 0.174 nan 8.300 nan 0.000 0.442 79 V N 4.208 124.257 119.914 0.224 0.000 2.357 79 V HA 0.291 4.417 4.120 0.010 0.000 0.284 79 V C 0.121 176.232 176.094 0.028 0.000 1.018 79 V CA -1.141 61.253 62.300 0.156 0.000 0.841 79 V CB 1.325 33.294 31.823 0.244 0.000 0.991 79 V HN 0.415 nan 8.190 nan 0.000 0.437 80 K N 4.192 124.584 120.400 -0.013 0.000 2.382 80 K HA 0.155 4.481 4.320 0.010 0.000 0.286 80 K C -0.484 175.997 176.600 -0.199 0.000 1.062 80 K CA 0.088 56.311 56.287 -0.106 0.000 1.000 80 K CB 0.736 33.210 32.500 -0.042 0.000 0.954 80 K HN 0.474 nan 8.250 nan 0.000 0.470 81 V N 5.934 125.614 119.914 -0.391 0.000 2.352 81 V HA 0.092 4.218 4.120 0.010 0.000 0.253 81 V C 0.455 176.192 176.094 -0.595 0.000 1.083 81 V CA -0.082 61.745 62.300 -0.788 0.000 0.993 81 V CB -0.065 31.253 31.823 -0.841 0.000 1.111 81 V HN 0.564 nan 8.190 nan 0.000 0.490 82 E N 3.866 123.884 120.200 -0.303 0.000 2.114 82 E HA 0.339 4.695 4.350 0.010 0.000 0.266 82 E C -0.759 175.889 176.600 0.080 0.000 0.896 82 E CA -0.769 55.566 56.400 -0.108 0.000 0.750 82 E CB 0.986 30.689 29.700 0.005 0.000 1.121 82 E HN 0.631 nan 8.360 nan 0.000 0.413 83 H N 1.290 120.408 119.070 0.081 0.000 2.683 83 H HA 0.208 4.770 4.556 0.010 0.000 0.339 83 H C -0.261 175.078 175.328 0.019 0.000 1.081 83 H CA -0.512 55.591 56.048 0.092 0.000 1.432 83 H CB 0.611 30.398 29.762 0.042 0.000 1.462 83 H HN 0.450 nan 8.280 nan 0.000 0.557 84 C N 3.313 122.701 119.300 0.147 0.000 2.561 84 C HA 0.271 4.737 4.460 0.010 0.000 0.319 84 C C 0.156 175.106 174.990 -0.066 0.000 1.198 84 C CA -0.920 58.110 59.018 0.019 0.000 1.665 84 C CB 1.615 29.370 27.740 0.026 0.000 2.258 84 C HN 0.599 nan 8.230 nan 0.000 0.493 85 L N 3.297 124.433 121.223 -0.146 0.000 2.281 85 L HA 0.563 4.908 4.340 0.010 0.000 0.285 85 L C -0.581 176.233 176.870 -0.093 0.000 1.074 85 L CA 0.524 55.249 54.840 -0.192 0.000 0.817 85 L CB 0.001 41.871 42.059 -0.315 0.000 1.168 85 L HN 0.531 nan 8.230 nan 0.000 0.434 86 L N 4.506 125.691 121.223 -0.063 0.000 2.334 86 L HA 0.929 5.275 4.340 0.010 0.000 0.273 86 L C 0.362 177.222 176.870 -0.017 0.000 1.013 86 L CA -0.542 54.282 54.840 -0.025 0.000 0.816 86 L CB 1.917 43.974 42.059 -0.003 0.000 1.278 86 L HN 0.711 nan 8.230 nan 0.000 0.431 87 G N 1.208 110.006 108.800 -0.003 0.000 2.684 87 G HA2 0.589 4.554 3.960 0.010 0.000 0.290 87 G HA3 0.589 4.554 3.960 0.010 0.000 0.290 87 G C -1.396 173.512 174.900 0.012 0.000 1.425 87 G CA -0.830 44.273 45.100 0.004 0.000 0.822 87 G HN 0.349 nan 8.290 nan 0.000 0.482 88 L N 1.172 122.403 121.223 0.013 0.000 2.452 88 L HA 0.264 4.609 4.340 0.010 0.000 0.267 88 L C -1.750 175.129 176.870 0.015 0.000 1.188 88 L CA -1.382 53.467 54.840 0.016 0.000 0.821 88 L CB 0.869 42.936 42.059 0.013 0.000 1.102 88 L HN 0.223 nan 8.230 nan 0.000 0.470 89 P HA -0.036 nan 4.420 nan 0.000 0.258 89 P C 0.693 178.000 177.300 0.013 0.000 1.172 89 P CA 1.158 64.266 63.100 0.014 0.000 0.762 89 P CB 0.460 32.168 31.700 0.013 0.000 0.764 90 G N 2.017 110.824 108.800 0.012 0.000 2.254 90 G HA2 -0.165 3.801 3.960 0.010 0.000 0.225 90 G HA3 -0.165 3.801 3.960 0.010 0.000 0.225 90 G C 0.490 175.398 174.900 0.014 0.000 1.003 90 G CA 0.015 45.122 45.100 0.013 0.000 0.622 90 G HN 0.837 nan 8.290 nan 0.000 0.507 91 A N -0.209 122.620 122.820 0.015 0.000 2.386 91 A HA 0.747 5.073 4.320 0.010 0.000 0.246 91 A C 0.624 178.219 177.584 0.019 0.000 1.089 91 A CA 1.325 53.372 52.037 0.017 0.000 0.790 91 A CB 0.780 19.789 19.000 0.015 0.000 1.042 91 A HN 1.454 nan 8.150 nan 0.000 0.497 92 S N -0.915 114.800 115.700 0.024 0.000 2.536 92 S HA 0.355 4.830 4.470 0.010 0.000 0.271 92 S C 0.478 175.101 174.600 0.039 0.000 1.134 92 S CA -0.100 58.118 58.200 0.030 0.000 0.897 92 S CB 1.776 64.995 63.200 0.030 0.000 1.094 92 S HN 1.075 nan 8.310 nan 0.000 0.473 93 V N 3.185 123.127 119.914 0.047 0.000 2.515 93 V HA -0.041 4.085 4.120 0.010 0.000 0.250 93 V C 1.848 177.986 176.094 0.074 0.000 1.058 93 V CA 2.074 64.411 62.300 0.063 0.000 1.064 93 V CB -0.279 31.586 31.823 0.069 0.000 0.675 93 V HN 0.896 nan 8.190 nan 0.000 0.461 94 E N -1.557 118.682 120.200 0.065 0.000 2.502 94 E HA -0.042 4.313 4.350 0.010 0.000 0.194 94 E C 1.564 178.191 176.600 0.045 0.000 1.062 94 E CA 0.780 57.215 56.400 0.059 0.000 0.867 94 E CB 0.071 29.800 29.700 0.047 0.000 0.888 94 E HN 0.494 nan 8.360 nan 0.000 0.510 95 T N -0.245 114.335 114.554 0.043 0.000 2.959 95 T HA 0.356 4.711 4.350 0.010 0.000 0.254 95 T C 0.566 175.290 174.700 0.039 0.000 1.003 95 T CA 0.284 62.405 62.100 0.036 0.000 0.950 95 T CB 0.392 69.278 68.868 0.029 0.000 1.090 95 T HN 0.302 nan 8.240 nan 0.000 0.503 96 A N 0.137 122.986 122.820 0.048 0.000 2.332 96 A HA 0.578 4.904 4.320 0.010 0.000 0.258 96 A C 1.115 178.737 177.584 0.063 0.000 1.087 96 A CA 0.030 52.100 52.037 0.055 0.000 0.802 96 A CB 0.456 19.495 19.000 0.066 0.000 1.042 96 A HN 0.218 nan 8.150 nan 0.000 0.489 97 T N -0.522 114.073 114.554 0.067 0.000 2.980 97 T HA 0.242 4.598 4.350 0.010 0.000 0.252 97 T C 0.466 175.219 174.700 0.088 0.000 0.962 97 T CA 0.437 62.577 62.100 0.066 0.000 0.932 97 T CB -0.021 68.874 68.868 0.045 0.000 1.188 97 T HN 0.595 nan 8.240 nan 0.000 0.500 98 K N 0.694 121.155 120.400 0.101 0.000 2.464 98 K HA 0.778 5.104 4.320 0.010 0.000 0.253 98 K C -1.468 175.233 176.600 0.168 0.000 0.933 98 K CA -0.565 55.794 56.287 0.121 0.000 0.801 98 K CB 2.424 34.968 32.500 0.073 0.000 1.271 98 K HN 0.184 nan 8.250 nan 0.000 0.430 102 H N 1.967 121.027 119.070 -0.018 0.000 3.001 102 H HA 0.201 4.763 4.556 0.010 0.000 0.334 102 H C -1.772 173.546 175.328 -0.016 0.000 1.034 102 H CA -0.044 55.991 56.048 -0.022 0.000 1.420 102 H CB 1.016 30.768 29.762 -0.017 0.000 1.405 102 H HN 0.193 nan 8.280 nan 0.000 0.593 103 P HA -0.253 nan 4.420 nan 0.000 0.216 103 P C 1.381 178.732 177.300 0.086 0.000 1.153 103 P CA 1.581 64.628 63.100 -0.089 0.000 0.858 103 P CB 0.106 31.701 31.700 -0.175 0.000 0.789 104 Q N -0.568 119.401 119.800 0.281 0.000 2.112 104 Q HA -0.224 4.122 4.340 0.010 0.000 0.206 104 Q C 1.977 178.098 176.000 0.202 0.000 0.987 104 Q CA 2.062 58.012 55.803 0.245 0.000 0.858 104 Q CB -0.577 28.311 28.738 0.250 0.000 0.905 104 Q HN 0.141 nan 8.270 nan 0.000 0.420 105 A N 0.223 123.159 122.820 0.194 0.000 1.929 105 A HA -0.126 4.199 4.320 0.010 0.000 0.216 105 A C 1.906 179.553 177.584 0.104 0.000 1.176 105 A CA 0.717 52.796 52.037 0.070 0.000 0.628 105 A CB -0.427 18.390 19.000 -0.305 0.000 0.816 105 A HN 0.373 nan 8.150 nan 0.000 0.444 106 L N -0.618 120.687 121.223 0.137 0.000 1.990 106 L HA -0.170 4.176 4.340 0.010 0.000 0.213 106 L C 2.576 179.609 176.870 0.271 0.000 1.072 106 L CA 1.835 56.807 54.840 0.220 0.000 0.755 106 L CB -1.030 41.051 42.059 0.035 0.000 0.889 106 L HN 0.244 nan 8.230 nan 0.000 0.432 107 V N -1.214 118.803 119.914 0.172 0.000 2.591 107 V HA -0.221 3.905 4.120 0.010 0.000 0.249 107 V C 2.335 178.554 176.094 0.209 0.000 1.053 107 V CA 1.131 63.525 62.300 0.156 0.000 1.068 107 V CB -0.088 31.771 31.823 0.059 0.000 0.689 107 V HN 0.580 nan 8.190 nan 0.000 0.462 108 Q N -1.282 118.641 119.800 0.205 0.000 2.437 108 Q HA -0.109 4.237 4.340 0.010 0.000 0.210 108 Q C 1.508 177.658 176.000 0.250 0.000 0.972 108 Q CA 1.359 57.290 55.803 0.213 0.000 0.903 108 Q CB -0.110 28.755 28.738 0.212 0.000 0.967 108 Q HN 0.656 nan 8.270 nan 0.000 0.486 109 C N -0.343 119.136 119.300 0.298 0.000 2.548 109 C HA 0.182 4.648 4.460 0.010 0.000 0.297 109 C C 1.479 176.716 174.990 0.412 0.000 1.422 109 C CA -0.775 58.412 59.018 0.282 0.000 1.785 109 C CB -1.473 26.360 27.740 0.155 0.000 2.593 109 C HN 0.525 nan 8.230 nan 0.000 0.545 110 H N 2.788 122.042 119.070 0.307 0.000 2.390 110 H HA -0.118 4.443 4.556 0.009 0.000 0.298 110 H C 1.864 177.357 175.328 0.275 0.000 1.106 110 H CA 2.098 58.330 56.048 0.307 0.000 1.297 110 H CB 0.023 29.896 29.762 0.185 0.000 1.375 110 H HN 0.379 nan 8.280 nan 0.000 0.509 111 N N -0.028 118.698 118.700 0.044 0.000 2.084 111 N HA -0.176 4.570 4.740 0.010 0.000 0.190 111 N C 1.915 177.451 175.510 0.043 0.000 1.030 111 N CA 1.288 54.312 53.050 -0.043 0.000 0.849 111 N CB -0.941 37.575 38.487 0.047 0.000 1.012 111 N HN 0.432 nan 8.380 nan 0.000 0.423 112 F N 1.090 121.037 119.950 -0.004 0.000 2.115 112 F HA -0.209 4.323 4.527 0.010 0.000 0.300 112 F C 1.946 177.761 175.800 0.025 0.000 1.092 112 F CA 1.477 59.462 58.000 -0.024 0.000 1.245 112 F CB -0.509 38.352 39.000 -0.231 0.000 0.995 112 F HN -0.082 nan 8.300 nan 0.000 0.481 113 F N 0.104 120.067 119.950 0.020 0.000 2.206 113 F HA -0.024 4.509 4.527 0.009 0.000 0.298 113 F C 2.577 178.304 175.800 -0.121 0.000 1.090 113 F CA 0.884 58.845 58.000 -0.065 0.000 1.323 113 F CB -0.975 38.100 39.000 0.125 0.000 1.028 113 F HN 0.094 nan 8.300 nan 0.000 0.492 114 A N 0.162 122.976 122.820 -0.010 0.000 1.858 114 A HA -0.234 4.092 4.320 0.010 0.000 0.216 114 A C 2.191 179.711 177.584 -0.107 0.000 1.190 114 A CA 2.388 54.367 52.037 -0.098 0.000 0.617 114 A CB -1.476 17.382 19.000 -0.237 0.000 0.827 114 A HN 0.399 nan 8.150 nan 0.000 0.443 115 T N -3.507 110.955 114.554 -0.153 0.000 3.085 115 T HA 0.011 4.367 4.350 0.010 0.000 0.263 115 T C 0.279 174.683 174.700 -0.494 0.000 1.127 115 T CA 1.198 63.136 62.100 -0.270 0.000 1.103 115 T CB -0.433 68.271 68.868 -0.273 0.000 0.921 115 T HN 0.559 nan 8.240 nan 0.000 0.510 116 H N 1.440 120.303 119.070 -0.344 0.000 2.317 116 H HA 0.328 4.890 4.556 0.010 0.000 0.231 116 H C -1.916 173.305 175.328 -0.179 0.000 1.442 116 H CA -2.097 53.747 56.048 -0.340 0.000 1.336 116 H CB 1.003 30.367 29.762 -0.664 0.000 1.533 116 H HN 0.157 nan 8.280 nan 0.000 0.522 117 P HA -0.177 nan 4.420 nan 0.000 0.225 117 P C 1.427 178.753 177.300 0.043 0.000 1.148 117 P CA 0.867 63.982 63.100 0.025 0.000 0.779 117 P CB 0.663 32.363 31.700 -0.000 0.000 0.780 118 Q N -0.238 119.583 119.800 0.036 0.000 2.181 118 Q HA -0.039 4.306 4.340 0.010 0.000 0.205 118 Q C 0.700 176.744 176.000 0.073 0.000 0.980 118 Q CA 0.872 56.702 55.803 0.045 0.000 0.862 118 Q CB -0.341 28.422 28.738 0.041 0.000 0.905 118 Q HN 0.286 nan 8.270 nan 0.000 0.429 119 I N 2.305 122.937 120.570 0.104 0.000 2.306 119 I HA 0.167 4.343 4.170 0.010 0.000 0.288 119 I C -0.344 175.930 176.117 0.263 0.000 1.036 119 I CA -0.576 60.824 61.300 0.166 0.000 1.221 119 I CB 0.962 39.053 38.000 0.153 0.000 1.385 119 I HN 0.090 nan 8.210 nan 0.000 0.472 120 R N 5.849 126.457 120.500 0.181 0.000 2.340 120 R HA 0.665 5.011 4.340 0.010 0.000 0.300 120 R C -0.184 176.172 176.300 0.093 0.000 1.069 120 R CA -0.553 55.617 56.100 0.117 0.000 0.984 120 R CB 0.893 31.220 30.300 0.044 0.000 1.003 120 R HN 0.576 nan 8.270 nan 0.000 0.459 121 A N 3.146 125.845 122.820 -0.201 0.000 2.492 121 A HA 0.082 4.407 4.320 0.010 0.000 0.254 121 A C -0.146 177.319 177.584 -0.198 0.000 1.091 121 A CA -0.082 51.633 52.037 -0.536 0.000 0.768 121 A CB 0.073 18.386 19.000 -1.145 0.000 1.028 121 A HN 0.907 nan 8.150 nan 0.000 0.498 122 E N 2.410 122.558 120.200 -0.087 0.000 2.281 122 E HA 0.550 4.906 4.350 0.010 0.000 0.266 122 E C -0.328 176.250 176.600 -0.036 0.000 0.893 122 E CA -0.702 55.670 56.400 -0.047 0.000 0.798 122 E CB 1.449 31.145 29.700 -0.007 0.000 1.245 122 E HN 0.938 nan 8.360 nan 0.000 0.410 123 A N 3.179 125.964 122.820 -0.058 0.000 2.531 123 A HA 0.558 4.884 4.320 0.010 0.000 0.236 123 A C -0.058 177.503 177.584 -0.038 0.000 1.062 123 A CA 0.655 52.652 52.037 -0.067 0.000 0.760 123 A CB 0.344 19.294 19.000 -0.083 0.000 0.995 123 A HN 0.769 nan 8.150 nan 0.000 0.501 124 A N 0.894 123.690 122.820 -0.039 0.000 2.594 124 A HA 0.582 4.908 4.320 0.010 0.000 0.291 124 A C 0.176 177.773 177.584 0.022 0.000 1.105 124 A CA -0.289 51.758 52.037 0.016 0.000 0.694 124 A CB 0.076 19.097 19.000 0.035 0.000 1.291 124 A HN 1.158 nan 8.150 nan 0.000 0.410 125 Y N 1.035 121.320 120.300 -0.024 0.000 2.165 125 Y HA -0.042 4.513 4.550 0.010 0.000 0.286 125 Y C 0.637 176.606 175.900 0.115 0.000 1.155 125 Y CA 2.923 61.027 58.100 0.006 0.000 1.164 125 Y CB 0.175 38.641 38.460 0.010 0.000 0.978 125 Y HN 0.867 nan 8.280 nan 0.000 0.513 126 D N -4.447 116.065 120.400 0.186 0.000 2.768 126 D HA 0.121 4.767 4.640 0.010 0.000 0.327 126 D C 0.718 177.108 176.300 0.150 0.000 1.302 126 D CA 0.134 54.251 54.000 0.194 0.000 0.897 126 D CB 0.399 41.297 40.800 0.164 0.000 1.420 126 D HN -0.063 nan 8.370 nan 0.000 0.494 127 T N -3.021 111.606 114.554 0.122 0.000 2.812 127 T HA 0.084 4.440 4.350 0.010 0.000 0.264 127 T C 1.897 176.623 174.700 0.043 0.000 1.042 127 T CA 1.428 63.571 62.100 0.073 0.000 1.140 127 T CB -0.681 68.235 68.868 0.081 0.000 0.870 127 T HN 0.562 nan 8.240 nan 0.000 0.445 128 A N 1.686 124.538 122.820 0.054 0.000 1.929 128 A HA 0.377 4.703 4.320 0.010 0.000 0.216 128 A C 2.692 180.314 177.584 0.064 0.000 1.176 128 A CA 1.291 53.373 52.037 0.075 0.000 0.628 128 A CB -1.458 17.601 19.000 0.097 0.000 0.816 128 A HN 0.597 nan 8.150 nan 0.000 0.444 129 G N -0.813 108.022 108.800 0.058 0.000 2.443 129 G HA2 -0.079 3.887 3.960 0.010 0.000 0.219 129 G HA3 -0.079 3.887 3.960 0.010 0.000 0.219 129 G C 1.709 176.576 174.900 -0.055 0.000 1.131 129 G CA 1.227 46.330 45.100 0.005 0.000 0.775 129 G HN 0.461 nan 8.290 nan 0.000 0.547 130 S N 0.851 116.540 115.700 -0.018 0.000 2.355 130 S HA 0.030 4.506 4.470 0.010 0.000 0.222 130 S C 2.796 177.347 174.600 -0.082 0.000 1.031 130 S CA 1.059 59.240 58.200 -0.032 0.000 0.993 130 S CB -0.306 62.896 63.200 0.004 0.000 0.859 130 S HN 0.549 nan 8.310 nan 0.000 0.453 131 A N 1.511 124.282 122.820 -0.081 0.000 1.972 131 A HA -0.045 4.280 4.320 0.010 0.000 0.219 131 A C 1.306 178.653 177.584 -0.394 0.000 1.169 131 A CA 1.052 53.026 52.037 -0.104 0.000 0.635 131 A CB -0.402 18.640 19.000 0.071 0.000 0.810 131 A HN 0.512 nan 8.150 nan 0.000 0.446 135 A N 0.092 122.857 122.820 -0.091 0.000 1.898 135 A HA -0.164 4.162 4.320 0.010 0.000 0.216 135 A C 1.783 179.347 177.584 -0.033 0.000 1.181 135 A CA 2.252 54.264 52.037 -0.041 0.000 0.620 135 A CB -0.290 18.700 19.000 -0.016 0.000 0.819 135 A HN 0.642 nan 8.150 nan 0.000 0.442 136 E N -0.300 119.859 120.200 -0.068 0.000 2.152 136 E HA -0.064 4.292 4.350 0.010 0.000 0.192 136 E C 2.058 178.639 176.600 -0.031 0.000 0.983 136 E CA 1.113 57.486 56.400 -0.045 0.000 0.818 136 E CB 0.018 29.679 29.700 -0.065 0.000 0.758 136 E HN 0.565 nan 8.360 nan 0.000 0.467 137 S N 0.306 115.985 115.700 -0.035 0.000 2.470 137 S HA -0.067 4.408 4.470 0.010 0.000 0.225 137 S C 0.626 175.219 174.600 -0.012 0.000 1.006 137 S CA 0.517 58.703 58.200 -0.022 0.000 0.934 137 S CB -0.040 63.147 63.200 -0.023 0.000 0.778 137 S HN 0.316 nan 8.310 nan 0.000 0.517 138 R N 2.009 122.502 120.500 -0.011 0.000 3.627 138 R HA -0.191 4.155 4.340 0.010 0.000 0.281 138 R C -1.062 175.238 176.300 0.001 0.000 1.140 138 R CA 1.259 57.358 56.100 -0.002 0.000 0.761 138 R CB -2.714 27.586 30.300 0.001 0.000 1.181 138 R HN 0.581 nan 8.270 nan 0.000 0.472 139 D N 0.556 120.956 120.400 0.000 0.000 2.192 139 D HA 0.219 4.865 4.640 0.010 0.000 0.246 139 D C 0.309 176.613 176.300 0.008 0.000 1.042 139 D CA -0.948 53.055 54.000 0.005 0.000 0.847 139 D CB 1.457 42.260 40.800 0.006 0.000 1.186 139 D HN 0.014 nan 8.370 nan 0.000 0.461 140 K N 1.066 121.472 120.400 0.011 0.000 2.444 140 K HA -0.007 4.319 4.320 0.010 0.000 0.193 140 K C 1.533 178.144 176.600 0.019 0.000 1.024 140 K CA 0.207 56.503 56.287 0.014 0.000 1.077 140 K CB -0.092 32.417 32.500 0.014 0.000 0.833 140 K HN 0.524 nan 8.250 nan 0.000 0.517 141 S N -0.140 115.572 115.700 0.020 0.000 2.593 141 S HA 0.276 4.752 4.470 0.010 0.000 0.217 141 S C 0.768 175.389 174.600 0.034 0.000 0.966 141 S CA -0.378 57.838 58.200 0.027 0.000 0.914 141 S CB 0.039 63.255 63.200 0.026 0.000 0.776 141 S HN 0.169 nan 8.310 nan 0.000 0.523 142 A N 1.409 124.245 122.820 0.027 0.000 2.318 142 A HA 0.787 5.112 4.320 0.010 0.000 0.317 142 A C -0.484 177.115 177.584 0.025 0.000 1.159 142 A CA -0.851 51.204 52.037 0.030 0.000 0.799 142 A CB 0.843 19.854 19.000 0.018 0.000 1.194 142 A HN 0.442 nan 8.150 nan 0.000 0.479 143 L N 1.133 122.378 121.223 0.037 0.000 2.271 143 L HA 0.945 5.291 4.340 0.010 0.000 0.265 143 L C 0.381 177.261 176.870 0.017 0.000 1.013 143 L CA -0.878 53.974 54.840 0.021 0.000 0.820 143 L CB 1.967 44.037 42.059 0.019 0.000 1.352 143 L HN 0.749 nan 8.230 nan 0.000 0.443 144 A N 0.526 123.342 122.820 -0.007 0.000 2.413 144 A HA 0.851 5.177 4.320 0.010 0.000 0.307 144 A C -1.029 176.531 177.584 -0.040 0.000 1.087 144 A CA -0.514 51.518 52.037 -0.009 0.000 0.750 144 A CB 1.235 20.226 19.000 -0.016 0.000 1.296 144 A HN 0.573 nan 8.150 nan 0.000 0.423 145 I N 1.329 121.874 120.570 -0.043 0.000 2.328 145 I HA 0.628 4.803 4.170 0.010 0.000 0.287 145 I C 0.403 176.472 176.117 -0.080 0.000 1.012 145 I CA 0.167 61.408 61.300 -0.099 0.000 1.195 145 I CB 1.284 39.187 38.000 -0.161 0.000 1.350 145 I HN 0.831 nan 8.210 nan 0.000 0.464 146 A N 4.028 126.839 122.820 -0.014 0.000 2.536 146 A HA 0.743 5.069 4.320 0.010 0.000 0.293 146 A C -0.370 177.264 177.584 0.082 0.000 1.119 146 A CA -0.584 51.471 52.037 0.031 0.000 0.654 146 A CB 1.041 20.042 19.000 0.001 0.000 1.291 146 A HN 0.617 nan 8.150 nan 0.000 0.439 147 S N -0.036 115.626 115.700 -0.064 0.000 2.589 147 S HA 0.231 4.707 4.470 0.010 0.000 0.265 147 S C 1.012 175.603 174.600 -0.016 0.000 1.342 147 S CA 0.520 58.669 58.200 -0.085 0.000 1.005 147 S CB 0.794 63.706 63.200 -0.480 0.000 0.909 147 S HN 0.996 nan 8.310 nan 0.000 0.555 148 K N 0.562 120.972 120.400 0.016 0.000 2.097 148 K HA -0.168 4.158 4.320 0.010 0.000 0.205 148 K C 2.319 178.904 176.600 -0.025 0.000 1.050 148 K CA 1.203 57.494 56.287 0.006 0.000 0.938 148 K CB -0.236 32.275 32.500 0.019 0.000 0.718 148 K HN 0.654 nan 8.250 nan 0.000 0.442 149 R N 0.904 121.370 120.500 -0.057 0.000 2.080 149 R HA -0.118 4.228 4.340 0.010 0.000 0.236 149 R C 2.030 178.285 176.300 -0.076 0.000 1.137 149 R CA 1.999 58.049 56.100 -0.083 0.000 0.943 149 R CB -0.873 29.355 30.300 -0.119 0.000 0.846 149 R HN 0.288 nan 8.270 nan 0.000 0.431 150 A N -0.436 122.348 122.820 -0.060 0.000 1.978 150 A HA -0.043 4.283 4.320 0.010 0.000 0.220 150 A C 2.379 180.038 177.584 0.125 0.000 1.170 150 A CA 1.721 53.781 52.037 0.039 0.000 0.636 150 A CB -1.317 17.714 19.000 0.052 0.000 0.810 150 A HN 0.595 nan 8.150 nan 0.000 0.448 151 G N -0.821 108.016 108.800 0.061 0.000 2.403 151 G HA2 -0.113 3.853 3.960 0.010 0.000 0.216 151 G HA3 -0.113 3.853 3.960 0.010 0.000 0.216 151 G C 1.428 176.350 174.900 0.036 0.000 1.154 151 G CA 1.007 46.150 45.100 0.071 0.000 0.784 151 G HN 0.577 nan 8.290 nan 0.000 0.538 152 E N -0.243 119.946 120.200 -0.017 0.000 2.015 152 E HA -0.056 4.300 4.350 0.010 0.000 0.191 152 E C 2.476 179.020 176.600 -0.093 0.000 0.991 152 E CA 0.421 56.794 56.400 -0.045 0.000 0.802 152 E CB -0.240 29.427 29.700 -0.053 0.000 0.759 152 E HN 0.142 nan 8.360 nan 0.000 0.447 153 L N -0.019 121.095 121.223 -0.181 0.000 2.054 153 L HA -0.252 4.094 4.340 0.010 0.000 0.220 153 L C 1.707 178.294 176.870 -0.472 0.000 1.081 153 L CA 1.880 56.492 54.840 -0.380 0.000 0.780 153 L CB -0.839 40.864 42.059 -0.594 0.000 0.893 153 L HN 0.333 nan 8.230 nan 0.000 0.438 154 Y N -0.818 119.472 120.300 -0.017 0.000 2.468 154 Y HA 0.370 4.926 4.550 0.010 0.000 0.268 154 Y C 1.819 177.712 175.900 -0.011 0.000 1.177 154 Y CA 0.038 58.130 58.100 -0.013 0.000 1.265 154 Y CB -0.402 38.051 38.460 -0.012 0.000 1.103 154 Y HN 0.283 nan 8.280 nan 0.000 0.522 155 G N 0.960 109.800 108.800 0.066 0.000 2.233 155 G HA2 -0.313 3.653 3.960 0.010 0.000 0.270 155 G HA3 -0.313 3.653 3.960 0.010 0.000 0.270 155 G C 0.104 175.037 174.900 0.055 0.000 1.011 155 G CA 0.207 45.335 45.100 0.046 0.000 0.762 155 G HN 0.316 nan 8.290 nan 0.000 0.511 156 L N 0.239 121.505 121.223 0.072 0.000 2.397 156 L HA 0.342 4.688 4.340 0.010 0.000 0.271 156 L C 0.339 177.227 176.870 0.029 0.000 1.148 156 L CA -0.899 53.972 54.840 0.051 0.000 0.825 156 L CB 0.486 42.580 42.059 0.060 0.000 1.117 156 L HN -0.014 nan 8.230 nan 0.000 0.456 157 D N 2.311 122.722 120.400 0.019 0.000 2.362 157 D HA 0.295 4.941 4.640 0.010 0.000 0.242 157 D C 0.025 176.328 176.300 0.005 0.000 1.132 157 D CA 0.098 54.105 54.000 0.011 0.000 0.907 157 D CB 1.162 41.967 40.800 0.009 0.000 1.195 157 D HN 0.226 nan 8.370 nan 0.000 0.429 158 I N 2.712 123.283 120.570 0.002 0.000 2.301 158 I HA 0.060 4.235 4.170 0.010 0.000 0.292 158 I C 1.265 177.376 176.117 -0.010 0.000 1.046 158 I CA -0.241 61.056 61.300 -0.005 0.000 1.282 158 I CB 0.785 38.784 38.000 -0.001 0.000 1.409 158 I HN 0.222 nan 8.210 nan 0.000 0.484 159 L N 6.093 127.302 121.223 -0.023 0.000 2.253 159 L HA 0.155 4.501 4.340 0.010 0.000 0.205 159 L C 0.499 177.354 176.870 -0.025 0.000 1.078 159 L CA 0.675 55.503 54.840 -0.020 0.000 0.805 159 L CB -0.238 41.807 42.059 -0.023 0.000 0.963 159 L HN 0.566 nan 8.230 nan 0.000 0.459 160 K N 0.617 120.985 120.400 -0.054 0.000 2.553 160 K HA 0.425 4.751 4.320 0.010 0.000 0.250 160 K C -1.222 175.349 176.600 -0.047 0.000 0.953 160 K CA -0.461 55.797 56.287 -0.048 0.000 0.800 160 K CB 2.202 34.666 32.500 -0.060 0.000 1.243 160 K HN -0.103 nan 8.250 nan 0.000 0.435 161 E N 1.838 122.029 120.200 -0.015 0.000 2.227 161 E HA 0.162 4.517 4.350 0.010 0.000 0.282 161 E C -0.862 175.740 176.600 0.003 0.000 1.015 161 E CA -0.576 55.823 56.400 -0.001 0.000 0.823 161 E CB 0.572 30.279 29.700 0.010 0.000 1.081 161 E HN 0.662 nan 8.360 nan 0.000 0.396 162 N N 2.112 120.817 118.700 0.009 0.000 2.792 162 N HA -0.183 4.563 4.740 0.010 0.000 0.258 162 N C -0.112 175.405 175.510 0.011 0.000 1.118 162 N CA -0.184 52.876 53.050 0.016 0.000 0.672 162 N CB -0.669 37.831 38.487 0.022 0.000 0.913 162 N HN 0.390 nan 8.380 nan 0.000 0.562 163 L N 0.314 121.532 121.223 -0.007 0.000 2.270 163 L HA 0.345 4.691 4.340 0.010 0.000 0.210 163 L C 1.329 178.216 176.870 0.028 0.000 1.104 163 L CA 1.294 56.096 54.840 -0.064 0.000 0.804 163 L CB -0.096 41.833 42.059 -0.217 0.000 0.937 163 L HN 0.531 nan 8.230 nan 0.000 0.450 164 A N -0.658 122.210 122.820 0.081 0.000 2.425 164 A HA 0.060 4.385 4.320 0.010 0.000 0.242 164 A C 1.014 178.662 177.584 0.106 0.000 1.077 164 A CA 0.048 52.157 52.037 0.121 0.000 0.781 164 A CB 0.014 19.074 19.000 0.100 0.000 1.020 164 A HN 0.357 nan 8.150 nan 0.000 0.494 165 D N 0.364 120.841 120.400 0.130 0.000 2.104 165 D HA -0.080 4.566 4.640 0.010 0.000 0.194 165 D C 0.199 176.556 176.300 0.095 0.000 0.994 165 D CA 1.420 55.491 54.000 0.118 0.000 0.830 165 D CB 0.062 40.946 40.800 0.140 0.000 0.959 165 D HN 0.632 nan 8.370 nan 0.000 0.452 166 E N 0.609 120.862 120.200 0.089 0.000 2.134 166 E HA 0.079 4.435 4.350 0.010 0.000 0.278 166 E C 0.530 177.178 176.600 0.080 0.000 0.959 166 E CA -0.154 56.299 56.400 0.089 0.000 0.783 166 E CB 2.008 31.762 29.700 0.091 0.000 1.095 166 E HN 0.076 nan 8.360 nan 0.000 0.399 167 E N 2.974 123.235 120.200 0.101 0.000 2.338 167 E HA -0.145 4.211 4.350 0.010 0.000 0.197 167 E C -0.193 176.509 176.600 0.170 0.000 1.007 167 E CA 0.730 57.193 56.400 0.105 0.000 0.849 167 E CB 0.149 29.905 29.700 0.094 0.000 0.774 167 E HN 0.434 nan 8.360 nan 0.000 0.506 168 W N 1.622 122.905 121.300 -0.028 0.000 2.374 168 W HA 0.451 5.117 4.660 0.009 0.000 0.302 168 W C -1.070 175.420 176.519 -0.047 0.000 0.942 168 W CA -0.995 56.331 57.345 -0.033 0.000 1.666 168 W CB 0.159 29.607 29.460 -0.019 0.000 1.593 168 W HN -0.196 nan 8.180 nan 0.000 0.412 169 N N 4.903 123.447 118.700 -0.261 0.000 2.399 169 N HA 0.536 5.282 4.740 0.010 0.000 0.280 169 N C -1.557 173.685 175.510 -0.446 0.000 1.008 169 N CA -0.322 52.517 53.050 -0.351 0.000 0.894 169 N CB 0.974 39.294 38.487 -0.279 0.000 1.273 169 N HN 0.300 nan 8.380 nan 0.000 0.486 170 I N 1.709 121.971 120.570 -0.514 0.000 2.610 170 I HA 0.192 4.367 4.170 0.010 0.000 0.289 170 I C -0.626 175.286 176.117 -0.341 0.000 1.163 170 I CA -0.529 60.520 61.300 -0.418 0.000 1.044 170 I CB 2.401 40.096 38.000 -0.508 0.000 1.251 170 I HN 0.261 nan 8.210 nan 0.000 0.424 171 T N 5.113 119.511 114.554 -0.260 0.000 2.771 171 T HA 0.390 4.745 4.350 0.010 0.000 0.281 171 T C -0.209 174.273 174.700 -0.364 0.000 0.982 171 T CA -0.524 61.357 62.100 -0.365 0.000 0.978 171 T CB 1.287 69.890 68.868 -0.441 0.000 0.930 171 T HN 0.478 nan 8.240 nan 0.000 0.447 172 R N 2.988 123.159 120.500 -0.548 0.000 2.221 172 R HA 0.497 4.843 4.340 0.010 0.000 0.327 172 R C -1.396 174.385 176.300 -0.864 0.000 1.033 172 R CA -0.374 55.260 56.100 -0.776 0.000 0.887 172 R CB 0.245 30.016 30.300 -0.881 0.000 1.057 172 R HN 0.464 nan 8.270 nan 0.000 0.455 173 F N 4.197 123.775 119.950 -0.620 0.000 2.480 173 F HA 0.448 4.981 4.527 0.009 0.000 0.329 173 F C -0.535 174.967 175.800 -0.497 0.000 1.091 173 F CA -0.788 56.917 58.000 -0.492 0.000 0.972 173 F CB 1.291 40.158 39.000 -0.221 0.000 1.150 173 F HN 0.343 nan 8.300 nan 0.000 0.467 174 F N 1.708 121.550 119.950 -0.180 0.000 2.415 174 F HA 0.317 4.849 4.527 0.008 0.000 0.348 174 F C 0.310 175.905 175.800 -0.342 0.000 1.119 174 F CA -1.682 56.125 58.000 -0.321 0.000 1.069 174 F CB 0.894 39.649 39.000 -0.409 0.000 1.124 174 F HN 0.335 nan 8.300 nan 0.000 0.472 175 C N 7.680 126.790 119.300 -0.316 0.000 2.482 175 C HA 0.716 5.182 4.460 0.010 0.000 0.378 175 C C 0.261 175.049 174.990 -0.337 0.000 1.284 175 C CA -0.620 58.023 59.018 -0.624 0.000 1.826 175 C CB -2.094 24.701 27.740 -1.575 0.000 2.473 175 C HN 0.720 nan 8.230 nan 0.000 0.562 176 I N 4.426 124.867 120.570 -0.215 0.000 3.067 176 I HA 1.018 5.194 4.170 0.010 0.000 0.312 176 I C -0.192 175.929 176.117 0.007 0.000 1.073 176 I CA -0.634 60.593 61.300 -0.123 0.000 1.016 176 I CB 2.065 39.974 38.000 -0.153 0.000 1.227 176 I HN 0.725 nan 8.210 nan 0.000 0.456 177 A N 1.042 123.871 122.820 0.015 0.000 2.583 177 A HA 0.529 4.855 4.320 0.010 0.000 0.289 177 A C -1.496 176.105 177.584 0.029 0.000 1.151 177 A CA -0.660 51.397 52.037 0.034 0.000 0.695 177 A CB 0.709 19.767 19.000 0.097 0.000 1.290 177 A HN 0.931 nan 8.150 nan 0.000 0.419 178 H N 0.313 119.363 119.070 -0.034 0.000 2.886 178 H HA 0.188 4.750 4.556 0.010 0.000 0.329 178 H C 1.280 176.612 175.328 0.006 0.000 1.044 178 H CA 1.209 57.254 56.048 -0.005 0.000 1.456 178 H CB 0.669 30.424 29.762 -0.013 0.000 1.464 178 H HN 0.844 nan 8.280 nan 0.000 0.573 179 E N 2.849 123.044 120.200 -0.007 0.000 2.170 179 E HA -0.390 3.966 4.350 0.010 0.000 0.229 179 E C 0.415 177.130 176.600 0.191 0.000 1.074 179 E CA 2.466 58.913 56.400 0.078 0.000 0.930 179 E CB 0.002 29.706 29.700 0.007 0.000 0.806 179 E HN 0.870 nan 8.360 nan 0.000 0.478 180 N N -0.376 118.532 118.700 0.346 0.000 2.321 180 N HA 0.054 4.800 4.740 0.010 0.000 0.242 180 N C -0.471 175.087 175.510 0.081 0.000 1.141 180 N CA -0.041 53.102 53.050 0.156 0.000 0.864 180 N CB 0.686 39.237 38.487 0.106 0.000 1.100 180 N HN -0.056 nan 8.380 nan 0.000 0.510 181 N N 0.779 119.546 118.700 0.113 0.000 2.703 181 N HA 0.238 4.983 4.740 0.010 0.000 0.283 181 N C -2.673 172.882 175.510 0.075 0.000 1.851 181 N CA -1.442 51.642 53.050 0.057 0.000 0.826 181 N CB 0.974 39.462 38.487 0.003 0.000 1.239 181 N HN 0.048 nan 8.380 nan 0.000 0.495 182 P HA 0.150 nan 4.420 nan 0.000 0.227 182 P C -0.417 176.946 177.300 0.104 0.000 1.801 182 P CA -0.155 63.002 63.100 0.094 0.000 0.971 182 P CB -0.390 31.357 31.700 0.079 0.000 1.653 183 D N 1.660 122.133 120.400 0.121 0.000 2.342 183 D HA -0.020 4.626 4.640 0.010 0.000 0.260 183 D C 1.249 177.622 176.300 0.121 0.000 1.278 183 D CA -0.154 53.908 54.000 0.104 0.000 0.910 183 D CB 0.765 41.637 40.800 0.119 0.000 1.079 183 D HN 0.201 nan 8.370 nan 0.000 0.496 184 I N 1.588 122.179 120.570 0.035 0.000 2.546 184 I HA -0.191 3.985 4.170 0.010 0.000 0.255 184 I C 1.597 177.650 176.117 -0.106 0.000 1.163 184 I CA 0.395 61.688 61.300 -0.012 0.000 1.457 184 I CB -0.094 37.905 38.000 -0.002 0.000 1.092 184 I HN 0.139 nan 8.210 nan 0.000 0.434 185 S N 0.727 116.307 115.700 -0.200 0.000 2.402 185 S HA -0.256 4.220 4.470 0.010 0.000 0.233 185 S C 1.368 175.696 174.600 -0.454 0.000 1.030 185 S CA 1.910 59.889 58.200 -0.368 0.000 1.003 185 S CB -0.925 61.932 63.200 -0.572 0.000 0.813 185 S HN 0.732 nan 8.310 nan 0.000 0.477 186 H N 0.094 118.987 119.070 -0.294 0.000 2.505 186 H HA 0.422 4.984 4.556 0.010 0.000 0.289 186 H C 0.112 175.203 175.328 -0.396 0.000 1.052 186 H CA -0.560 55.145 56.048 -0.572 0.000 1.156 186 H CB 0.048 29.134 29.762 -1.128 0.000 1.507 186 H HN 0.225 nan 8.280 nan 0.000 0.548 187 L N 1.101 122.176 121.223 -0.246 0.000 2.475 187 L HA 0.083 4.429 4.340 0.010 0.000 0.253 187 L C 1.684 178.497 176.870 -0.095 0.000 1.198 187 L CA 0.030 54.734 54.840 -0.227 0.000 0.814 187 L CB 0.809 42.782 42.059 -0.144 0.000 1.134 187 L HN 0.348 nan 8.230 nan 0.000 0.478 188 K N 0.107 120.476 120.400 -0.051 0.000 2.262 188 K HA 0.130 4.456 4.320 0.010 0.000 0.200 188 K C 0.102 176.666 176.600 -0.061 0.000 1.049 188 K CA 0.285 56.550 56.287 -0.036 0.000 0.979 188 K CB 0.472 32.959 32.500 -0.021 0.000 0.773 188 K HN 0.287 nan 8.250 nan 0.000 0.474 189 V N 1.863 121.725 119.914 -0.086 0.000 2.808 189 V HA 0.371 4.497 4.120 0.010 0.000 0.308 189 V C -1.489 174.572 176.094 -0.055 0.000 1.099 189 V CA -1.149 61.106 62.300 -0.076 0.000 0.920 189 V CB 1.958 33.725 31.823 -0.093 0.000 1.014 189 V HN 0.192 nan 8.190 nan 0.000 0.425 190 R N 5.374 125.851 120.500 -0.038 0.000 2.522 190 R HA 0.294 4.639 4.340 0.010 0.000 0.284 190 R C -2.471 173.835 176.300 0.011 0.000 1.032 190 R CA -1.951 54.142 56.100 -0.013 0.000 1.049 190 R CB -0.518 29.771 30.300 -0.019 0.000 0.956 190 R HN 0.551 nan 8.270 nan 0.000 0.422 191 P HA -0.052 nan 4.420 nan 0.000 0.264 191 P C -0.425 176.914 177.300 0.066 0.000 1.193 191 P CA -0.006 63.150 63.100 0.094 0.000 0.763 191 P CB 0.354 32.147 31.700 0.154 0.000 0.810 192 D N 2.058 122.497 120.400 0.065 0.000 2.426 192 D HA 0.002 4.647 4.640 0.010 0.000 0.261 192 D C 0.572 176.910 176.300 0.064 0.000 1.245 192 D CA 0.596 54.629 54.000 0.054 0.000 0.917 192 D CB 0.208 41.041 40.800 0.056 0.000 1.123 192 D HN -0.039 nan 8.370 nan 0.000 0.508 193 V N 3.921 123.859 119.914 0.040 0.000 3.319 193 V HA 0.180 4.306 4.120 0.010 0.000 0.317 193 V C 1.646 177.748 176.094 0.013 0.000 1.411 193 V CA 0.645 62.963 62.300 0.029 0.000 1.112 193 V CB 0.234 32.068 31.823 0.018 0.000 1.031 193 V HN 0.732 nan 8.190 nan 0.000 0.448 194 A N 0.549 123.379 122.820 0.017 0.000 1.908 194 A HA -0.121 4.205 4.320 0.010 0.000 0.218 194 A C 1.977 179.571 177.584 0.018 0.000 1.181 194 A CA 1.446 53.491 52.037 0.013 0.000 0.627 194 A CB -0.161 18.848 19.000 0.015 0.000 0.818 194 A HN 0.459 nan 8.150 nan 0.000 0.445 195 R N -0.637 119.878 120.500 0.024 0.000 2.748 195 R HA 0.169 4.514 4.340 0.010 0.000 0.395 195 R C -0.261 176.048 176.300 0.016 0.000 1.128 195 R CA -0.278 55.838 56.100 0.027 0.000 1.042 195 R CB 0.119 30.439 30.300 0.033 0.000 1.392 195 R HN 0.699 nan 8.270 nan 0.000 0.582 196 Q N 2.346 122.148 119.800 0.003 0.000 3.089 196 Q HA -0.195 4.151 4.340 0.010 0.000 0.398 196 Q C -0.577 175.355 176.000 -0.114 0.000 1.125 196 Q CA 1.344 57.122 55.803 -0.041 0.000 1.180 196 Q CB 0.517 29.252 28.738 -0.005 0.000 1.134 196 Q HN 0.124 nan 8.270 nan 0.000 0.478 197 K N 2.018 122.224 120.400 -0.323 0.000 2.267 197 K HA 0.523 4.849 4.320 0.010 0.000 0.246 197 K C -1.357 174.782 176.600 -0.767 0.000 0.954 197 K CA -0.609 55.404 56.287 -0.457 0.000 0.824 197 K CB 1.858 34.126 32.500 -0.387 0.000 1.167 197 K HN 0.581 nan 8.250 nan 0.000 0.431 198 T N 1.214 115.319 114.554 -0.749 0.000 2.841 198 T HA 0.340 4.695 4.350 0.010 0.000 0.283 198 T C -1.088 173.158 174.700 -0.757 0.000 1.000 198 T CA -0.612 61.018 62.100 -0.784 0.000 0.977 198 T CB 1.658 70.066 68.868 -0.767 0.000 0.979 198 T HN 0.431 nan 8.240 nan 0.000 0.446 199 S N 2.435 117.964 115.700 -0.284 0.000 2.454 199 S HA 0.772 5.248 4.470 0.010 0.000 0.306 199 S C -0.281 174.313 174.600 -0.010 0.000 1.100 199 S CA -0.765 57.399 58.200 -0.060 0.000 1.087 199 S CB 0.253 63.511 63.200 0.098 0.000 1.019 199 S HN 0.662 nan 8.310 nan 0.000 0.480 200 I N 0.725 121.353 120.570 0.096 0.000 3.145 200 I HA 0.923 5.099 4.170 0.010 0.000 0.313 200 I C -0.871 175.403 176.117 0.261 0.000 1.122 200 I CA -1.239 60.190 61.300 0.214 0.000 0.987 200 I CB 1.957 40.178 38.000 0.369 0.000 1.236 200 I HN 0.414 nan 8.210 nan 0.000 0.453 201 V N 2.826 122.903 119.914 0.271 0.000 2.962 201 V HA 0.852 4.978 4.120 0.010 0.000 0.313 201 V C -1.375 174.914 176.094 0.326 0.000 1.099 201 V CA -0.433 62.013 62.300 0.244 0.000 0.971 201 V CB 1.937 33.894 31.823 0.223 0.000 1.028 201 V HN 0.976 nan 8.190 nan 0.000 0.430 202 F N 2.490 122.567 119.950 0.212 0.000 2.686 202 F HA 1.020 5.552 4.527 0.009 0.000 0.311 202 F C -0.548 175.392 175.800 0.233 0.000 1.128 202 F CA -0.663 57.442 58.000 0.177 0.000 0.946 202 F CB 1.163 40.246 39.000 0.138 0.000 1.336 202 F HN 0.902 nan 8.300 nan 0.000 0.457 203 A N 2.067 125.140 122.820 0.422 0.000 2.386 203 A HA 0.853 5.179 4.320 0.010 0.000 0.311 203 A C -2.092 175.747 177.584 0.426 0.000 1.068 203 A CA -0.708 51.523 52.037 0.324 0.000 0.743 203 A CB 1.544 20.642 19.000 0.163 0.000 1.258 203 A HN 0.672 nan 8.150 nan 0.000 0.429 204 L N 2.247 123.756 121.223 0.477 0.000 2.381 204 L HA 0.615 4.960 4.340 0.010 0.000 0.268 204 L C -2.442 174.632 176.870 0.340 0.000 0.997 204 L CA -2.197 52.889 54.840 0.411 0.000 0.818 204 L CB 1.656 44.017 42.059 0.503 0.000 1.310 204 L HN 0.388 nan 8.230 nan 0.000 0.416 205 P HA 0.077 nan 4.420 nan 0.000 0.267 205 P C -0.273 177.181 177.300 0.257 0.000 1.205 205 P CA -0.123 63.123 63.100 0.243 0.000 0.765 205 P CB 0.304 32.122 31.700 0.196 0.000 0.828 206 N N 2.728 121.590 118.700 0.270 0.000 3.193 206 N HA -0.017 4.729 4.740 0.010 0.000 0.312 206 N C -0.315 175.295 175.510 0.167 0.000 1.261 206 N CA 0.154 53.370 53.050 0.277 0.000 1.208 206 N CB -0.577 38.142 38.487 0.385 0.000 1.471 206 N HN 0.316 nan 8.380 nan 0.000 0.548 207 E N 0.163 120.445 120.200 0.137 0.000 2.313 207 E HA 0.064 4.419 4.350 0.010 0.000 0.272 207 E C -0.066 176.574 176.600 0.067 0.000 1.038 207 E CA -0.743 55.703 56.400 0.077 0.000 0.863 207 E CB 0.686 30.421 29.700 0.059 0.000 1.060 207 E HN 0.459 nan 8.360 nan 0.000 0.402 208 Q N 1.222 121.042 119.800 0.033 0.000 2.349 208 Q HA 0.150 4.496 4.340 0.010 0.000 0.287 208 Q C 0.799 176.809 176.000 0.016 0.000 1.044 208 Q CA 1.035 56.847 55.803 0.015 0.000 0.918 208 Q CB 0.653 29.387 28.738 -0.007 0.000 1.242 208 Q HN 0.687 nan 8.270 nan 0.000 0.405 209 G N 1.879 110.691 108.800 0.020 0.000 2.267 209 G HA2 -0.386 3.579 3.960 0.010 0.000 0.257 209 G HA3 -0.386 3.579 3.960 0.010 0.000 0.257 209 G C 1.277 176.246 174.900 0.115 0.000 0.998 209 G CA 0.584 45.718 45.100 0.057 0.000 0.620 209 G HN 0.731 nan 8.290 nan 0.000 0.529 210 S N -0.214 115.538 115.700 0.087 0.000 2.406 210 S HA -0.270 4.206 4.470 0.010 0.000 0.242 210 S C 2.262 176.929 174.600 0.110 0.000 1.079 210 S CA 2.320 60.591 58.200 0.118 0.000 1.133 210 S CB -0.246 63.052 63.200 0.162 0.000 1.005 210 S HN 0.929 nan 8.310 nan 0.000 0.443 211 L N 0.391 121.647 121.223 0.055 0.000 2.072 211 L HA 0.081 4.426 4.340 0.010 0.000 0.205 211 L C 1.879 178.791 176.870 0.070 0.000 1.079 211 L CA 1.634 56.450 54.840 -0.040 0.000 0.752 211 L CB -0.846 41.141 42.059 -0.120 0.000 0.906 211 L HN 0.360 nan 8.230 nan 0.000 0.436 212 F N 0.890 120.826 119.950 -0.023 0.000 2.043 212 F HA -0.325 4.207 4.527 0.008 0.000 0.297 212 F C 2.832 178.616 175.800 -0.026 0.000 1.118 212 F CA 2.441 60.431 58.000 -0.017 0.000 1.202 212 F CB -0.488 38.494 39.000 -0.029 0.000 0.965 212 F HN 0.128 nan 8.300 nan 0.000 0.482 213 R N 0.254 120.720 120.500 -0.057 0.000 2.105 213 R HA -0.170 4.175 4.340 0.010 0.000 0.239 213 R C 2.268 178.506 176.300 -0.102 0.000 1.135 213 R CA 1.499 57.469 56.100 -0.217 0.000 0.967 213 R CB -0.675 29.463 30.300 -0.270 0.000 0.861 213 R HN 0.412 nan 8.270 nan 0.000 0.442 214 A N 0.746 123.630 122.820 0.106 0.000 1.898 214 A HA -0.062 4.263 4.320 0.010 0.000 0.216 214 A C 2.170 179.746 177.584 -0.013 0.000 1.181 214 A CA 0.954 53.053 52.037 0.104 0.000 0.620 214 A CB -0.398 18.568 19.000 -0.056 0.000 0.819 214 A HN 0.356 nan 8.150 nan 0.000 0.442 215 L N -0.841 120.398 121.223 0.026 0.000 2.156 215 L HA -0.150 4.196 4.340 0.010 0.000 0.208 215 L C 3.070 179.917 176.870 -0.038 0.000 1.095 215 L CA 0.846 55.755 54.840 0.115 0.000 0.770 215 L CB -0.580 41.509 42.059 0.051 0.000 0.914 215 L HN 0.473 nan 8.230 nan 0.000 0.439 216 A N -0.310 122.364 122.820 -0.243 0.000 1.917 216 A HA -0.273 4.053 4.320 0.010 0.000 0.219 216 A C 2.315 179.745 177.584 -0.258 0.000 1.182 216 A CA 2.503 54.346 52.037 -0.324 0.000 0.633 216 A CB -0.966 17.778 19.000 -0.426 0.000 0.819 216 A HN 0.351 nan 8.150 nan 0.000 0.448 217 T N -0.817 113.552 114.554 -0.309 0.000 2.685 217 T HA -0.187 4.169 4.350 0.010 0.000 0.268 217 T C 1.407 175.730 174.700 -0.629 0.000 1.034 217 T CA 2.139 63.942 62.100 -0.495 0.000 1.149 217 T CB -0.426 68.054 68.868 -0.646 0.000 0.860 217 T HN 0.516 nan 8.240 nan 0.000 0.449 218 F N 0.540 120.368 119.950 -0.203 0.000 2.317 218 F HA 0.368 4.896 4.527 0.002 0.000 0.290 218 F C 2.512 178.218 175.800 -0.157 0.000 1.075 218 F CA 0.380 58.243 58.000 -0.228 0.000 1.380 218 F CB -0.840 37.999 39.000 -0.268 0.000 1.093 218 F HN 0.071 nan 8.300 nan 0.000 0.524 219 A N 0.447 123.288 122.820 0.035 0.000 1.898 219 A HA -0.043 4.283 4.320 0.010 0.000 0.216 219 A C 1.979 179.541 177.584 -0.036 0.000 1.181 219 A CA 1.169 53.211 52.037 0.008 0.000 0.620 219 A CB -1.128 17.868 19.000 -0.007 0.000 0.819 219 A HN 0.388 nan 8.150 nan 0.000 0.442 220 L N -1.199 119.974 121.223 -0.084 0.000 2.610 220 L HA 0.068 4.413 4.340 0.010 0.000 0.232 220 L C 2.071 178.899 176.870 -0.070 0.000 1.149 220 L CA 0.321 55.113 54.840 -0.079 0.000 0.872 220 L CB -0.190 41.806 42.059 -0.106 0.000 0.992 220 L HN 0.272 nan 8.230 nan 0.000 0.447 221 R N -0.190 120.267 120.500 -0.072 0.000 2.432 221 R HA 0.199 4.545 4.340 0.010 0.000 0.260 221 R C 1.164 177.448 176.300 -0.027 0.000 0.935 221 R CA 0.529 56.590 56.100 -0.065 0.000 1.080 221 R CB 0.738 30.971 30.300 -0.112 0.000 1.155 221 R HN 0.334 nan 8.270 nan 0.000 0.531 222 G N 1.693 110.487 108.800 -0.010 0.000 2.148 222 G HA2 -0.265 3.701 3.960 0.010 0.000 0.254 222 G HA3 -0.265 3.701 3.960 0.010 0.000 0.254 222 G C 0.169 175.086 174.900 0.028 0.000 0.981 222 G CA -0.092 45.014 45.100 0.010 0.000 0.670 222 G HN 0.242 nan 8.290 nan 0.000 0.528 223 I N 0.986 121.576 120.570 0.032 0.000 2.342 223 I HA 0.309 4.485 4.170 0.010 0.000 0.291 223 I C -0.147 176.012 176.117 0.070 0.000 1.010 223 I CA -0.567 60.763 61.300 0.050 0.000 1.308 223 I CB 1.274 39.284 38.000 0.017 0.000 1.400 223 I HN 0.022 nan 8.210 nan 0.000 0.488 224 D N 7.210 127.665 120.400 0.092 0.000 2.313 224 D HA 0.330 4.976 4.640 0.010 0.000 0.239 224 D C -0.412 175.964 176.300 0.127 0.000 1.142 224 D CA -0.282 53.776 54.000 0.095 0.000 0.847 224 D CB 0.882 41.733 40.800 0.085 0.000 1.082 224 D HN 0.259 nan 8.370 nan 0.000 0.480 225 L N 3.010 124.295 121.223 0.102 0.000 2.417 225 L HA 0.258 4.604 4.340 0.010 0.000 0.268 225 L C 1.524 178.462 176.870 0.113 0.000 1.158 225 L CA -0.148 54.761 54.840 0.114 0.000 0.819 225 L CB 1.316 43.420 42.059 0.076 0.000 1.112 225 L HN 0.613 nan 8.230 nan 0.000 0.458 226 T N -1.693 112.934 114.554 0.123 0.000 3.040 226 T HA 0.184 4.540 4.350 0.010 0.000 0.266 226 T C 0.255 175.038 174.700 0.138 0.000 1.005 226 T CA -0.266 61.907 62.100 0.122 0.000 0.906 226 T CB 0.429 69.371 68.868 0.123 0.000 1.082 226 T HN 0.548 nan 8.240 nan 0.000 0.531 227 K N 0.418 120.902 120.400 0.139 0.000 2.569 227 K HA 0.575 4.901 4.320 0.010 0.000 0.259 227 K C -2.366 174.325 176.600 0.151 0.000 0.932 227 K CA -0.865 55.515 56.287 0.155 0.000 0.833 227 K CB 2.266 34.880 32.500 0.190 0.000 1.340 227 K HN 0.120 nan 8.250 nan 0.000 0.429 228 I N 3.359 124.018 120.570 0.147 0.000 2.571 228 I HA 0.382 4.558 4.170 0.010 0.000 0.289 228 I C -1.770 174.427 176.117 0.134 0.000 1.115 228 I CA -0.185 61.205 61.300 0.150 0.000 1.045 228 I CB 2.028 40.113 38.000 0.141 0.000 1.238 228 I HN 0.932 nan 8.210 nan 0.000 0.424 229 E N 5.124 125.385 120.200 0.101 0.000 2.352 229 E HA 0.533 4.888 4.350 0.010 0.000 0.280 229 E C -1.640 174.824 176.600 -0.226 0.000 0.930 229 E CA -0.466 55.930 56.400 -0.006 0.000 0.765 229 E CB 2.081 31.804 29.700 0.039 0.000 1.219 229 E HN 0.585 nan 8.360 nan 0.000 0.434 230 S N 3.211 118.767 115.700 -0.239 0.000 2.681 230 S HA 0.885 5.361 4.470 0.010 0.000 0.299 230 S C -0.412 173.882 174.600 -0.511 0.000 1.113 230 S CA -0.893 56.968 58.200 -0.565 0.000 1.013 230 S CB 1.491 64.466 63.200 -0.376 0.000 1.076 230 S HN 0.702 nan 8.310 nan 0.000 0.534 231 R N -1.334 118.827 120.500 -0.565 0.000 2.690 231 R HA 0.555 4.901 4.340 0.010 0.000 0.269 231 R C -3.559 172.499 176.300 -0.404 0.000 1.037 231 R CA -1.974 53.879 56.100 -0.411 0.000 0.877 231 R CB 0.487 30.372 30.300 -0.692 0.000 1.255 231 R HN 0.371 nan 8.270 nan 0.000 0.467 232 P HA 0.041 nan 4.420 nan 0.000 0.287 232 P C -0.250 176.761 177.300 -0.482 0.000 1.307 232 P CA -0.199 62.436 63.100 -0.774 0.000 0.777 232 P CB 1.488 32.784 31.700 -0.673 0.000 0.883 233 S N 3.650 119.094 115.700 -0.427 0.000 4.142 233 S HA -0.179 4.297 4.470 0.010 0.000 0.497 233 S C 1.664 176.132 174.600 -0.219 0.000 1.055 233 S CA 0.038 58.083 58.200 -0.258 0.000 1.165 233 S CB -0.203 62.881 63.200 -0.192 0.000 0.774 233 S HN 0.392 nan 8.310 nan 0.000 0.512 234 R N 4.036 124.435 120.500 -0.169 0.000 2.189 234 R HA -0.014 4.332 4.340 0.010 0.000 0.218 234 R C 1.640 177.870 176.300 -0.116 0.000 1.074 234 R CA 1.158 57.178 56.100 -0.132 0.000 0.991 234 R CB -0.124 30.118 30.300 -0.098 0.000 0.883 234 R HN 0.497 nan 8.270 nan 0.000 0.457 235 K N 0.312 120.646 120.400 -0.110 0.000 2.286 235 K HA 0.096 4.421 4.320 0.010 0.000 0.203 235 K C 0.345 176.883 176.600 -0.105 0.000 1.078 235 K CA 0.097 56.330 56.287 -0.091 0.000 0.957 235 K CB 0.384 32.846 32.500 -0.064 0.000 1.018 235 K HN -0.185 nan 8.250 nan 0.000 0.484 236 K N 0.947 121.282 120.400 -0.108 0.000 2.172 236 K HA 0.306 4.632 4.320 0.010 0.000 0.276 236 K C 0.392 176.870 176.600 -0.204 0.000 1.013 236 K CA -0.105 56.108 56.287 -0.123 0.000 0.913 236 K CB 1.277 33.743 32.500 -0.057 0.000 1.055 236 K HN 0.085 nan 8.250 nan 0.000 0.461 237 A N 3.691 126.307 122.820 -0.340 0.000 1.859 237 A HA -0.144 4.181 4.320 0.010 0.000 0.218 237 A C 0.493 177.768 177.584 -0.515 0.000 1.209 237 A CA 1.655 53.331 52.037 -0.602 0.000 0.639 237 A CB -0.795 17.530 19.000 -1.126 0.000 0.835 237 A HN 0.624 nan 8.150 nan 0.000 0.450 238 F N 1.068 121.008 119.950 -0.017 0.000 2.753 238 F HA 0.409 4.941 4.527 0.009 0.000 0.314 238 F C 0.279 176.094 175.800 0.025 0.000 1.215 238 F CA -0.368 57.634 58.000 0.004 0.000 1.243 238 F CB -0.018 39.005 39.000 0.037 0.000 1.400 238 F HN 0.264 nan 8.300 nan 0.000 0.548 239 E N -0.958 119.270 120.200 0.047 0.000 2.458 239 E HA 0.459 4.815 4.350 0.010 0.000 0.278 239 E C -1.727 174.779 176.600 -0.157 0.000 1.004 239 E CA -1.079 55.367 56.400 0.077 0.000 0.823 239 E CB 2.401 32.165 29.700 0.107 0.000 1.396 239 E HN 0.112 nan 8.360 nan 0.000 0.463 240 Y N 0.044 120.332 120.300 -0.019 0.000 2.462 240 Y HA 0.426 4.983 4.550 0.011 0.000 0.346 240 Y C -0.259 175.377 175.900 -0.441 0.000 0.976 240 Y CA -0.786 57.144 58.100 -0.283 0.000 1.044 240 Y CB 1.807 40.053 38.460 -0.357 0.000 1.230 240 Y HN 0.232 nan 8.280 nan 0.000 0.455 241 L N 3.263 124.168 121.223 -0.530 0.000 2.343 241 L HA 0.541 4.887 4.340 0.010 0.000 0.275 241 L C -1.258 174.958 176.870 -1.089 0.000 1.056 241 L CA -0.551 53.943 54.840 -0.578 0.000 0.804 241 L CB 0.935 42.748 42.059 -0.410 0.000 1.203 241 L HN 0.487 nan 8.230 nan 0.000 0.440 242 F N 0.382 119.925 119.950 -0.679 0.000 2.556 242 F HA 0.452 4.986 4.527 0.012 0.000 0.314 242 F C -0.749 174.690 175.800 -0.603 0.000 1.106 242 F CA -0.700 56.821 58.000 -0.798 0.000 0.911 242 F CB 1.507 39.840 39.000 -1.111 0.000 1.190 242 F HN 0.118 nan 8.300 nan 0.000 0.448 243 Y N 1.839 122.007 120.300 -0.220 0.000 2.331 243 Y HA 0.710 5.265 4.550 0.008 0.000 0.338 243 Y C 0.063 175.952 175.900 -0.017 0.000 0.976 243 Y CA -1.942 56.046 58.100 -0.188 0.000 1.137 243 Y CB 1.213 39.455 38.460 -0.363 0.000 1.172 243 Y HN 0.639 nan 8.280 nan 0.000 0.478 244 A N 3.169 126.131 122.820 0.237 0.000 2.355 244 A HA 0.771 5.097 4.320 0.010 0.000 0.317 244 A C -1.124 176.542 177.584 0.138 0.000 1.094 244 A CA -0.743 51.424 52.037 0.216 0.000 0.764 244 A CB 0.896 20.059 19.000 0.271 0.000 1.230 244 A HN 0.607 nan 8.150 nan 0.000 0.448 245 D N 1.069 121.531 120.400 0.103 0.000 2.350 245 D HA 0.750 5.396 4.640 0.010 0.000 0.245 245 D C -0.687 175.600 176.300 -0.021 0.000 1.036 245 D CA 0.293 54.271 54.000 -0.037 0.000 0.848 245 D CB 1.669 42.524 40.800 0.092 0.000 1.307 245 D HN 0.460 nan 8.370 nan 0.000 0.469 246 F N -1.473 118.447 119.950 -0.049 0.000 2.685 246 F HA 0.623 5.157 4.527 0.012 0.000 0.315 246 F C -1.110 174.671 175.800 -0.033 0.000 1.126 246 F CA -1.425 56.535 58.000 -0.067 0.000 0.950 246 F CB 0.744 39.640 39.000 -0.174 0.000 1.360 246 F HN 0.018 nan 8.300 nan 0.000 0.469 247 I N 1.934 122.664 120.570 0.266 0.000 2.325 247 I HA 0.714 4.890 4.170 0.010 0.000 0.291 247 I C 0.518 176.793 176.117 0.262 0.000 1.019 247 I CA 0.572 61.972 61.300 0.167 0.000 1.302 247 I CB 0.752 38.818 38.000 0.110 0.000 1.401 247 I HN 1.055 nan 8.210 nan 0.000 0.485 248 G N 3.972 112.884 108.800 0.187 0.000 2.369 248 G HA2 0.119 4.085 3.960 0.010 0.000 0.295 248 G HA3 0.119 4.085 3.960 0.010 0.000 0.295 248 G C -1.962 173.071 174.900 0.222 0.000 1.298 248 G CA -0.937 44.301 45.100 0.230 0.000 0.940 248 G HN 0.632 nan 8.290 nan 0.000 0.536 249 H N -0.252 118.894 119.070 0.126 0.000 2.495 249 H HA 0.678 5.239 4.556 0.008 0.000 0.348 249 H C 1.602 177.026 175.328 0.160 0.000 1.113 249 H CA -0.282 55.819 56.048 0.088 0.000 1.195 249 H CB 1.671 31.465 29.762 0.053 0.000 1.521 249 H HN 0.662 nan 8.280 nan 0.000 0.509 250 R N 1.762 122.109 120.500 -0.255 0.000 2.279 250 R HA -0.253 4.093 4.340 0.010 0.000 0.264 250 R C 0.238 176.550 176.300 0.021 0.000 1.138 250 R CA 2.658 58.673 56.100 -0.141 0.000 0.981 250 R CB 0.089 30.164 30.300 -0.375 0.000 0.909 250 R HN 0.777 nan 8.270 nan 0.000 0.462 251 E N -0.269 119.976 120.200 0.075 0.000 2.558 251 E HA 0.074 4.430 4.350 0.010 0.000 0.205 251 E C -0.807 175.902 176.600 0.181 0.000 1.006 251 E CA -0.390 56.102 56.400 0.153 0.000 0.961 251 E CB 0.553 30.352 29.700 0.165 0.000 1.044 251 E HN 0.267 nan 8.360 nan 0.000 0.465 252 D N 1.854 122.384 120.400 0.217 0.000 2.414 252 D HA -0.059 4.587 4.640 0.010 0.000 0.242 252 D C 1.014 177.394 176.300 0.134 0.000 1.129 252 D CA 0.299 54.392 54.000 0.156 0.000 0.885 252 D CB 1.227 42.127 40.800 0.166 0.000 1.198 252 D HN 0.076 nan 8.370 nan 0.000 0.437 253 Q N 2.717 122.573 119.800 0.093 0.000 1.975 253 Q HA -0.252 4.093 4.340 0.010 0.000 0.205 253 Q C 1.504 177.559 176.000 0.092 0.000 0.990 253 Q CA 1.547 57.403 55.803 0.089 0.000 0.845 253 Q CB -0.021 28.749 28.738 0.053 0.000 0.913 253 Q HN 0.532 nan 8.270 nan 0.000 0.420 254 N N -1.066 117.667 118.700 0.054 0.000 2.035 254 N HA -0.325 4.420 4.740 0.010 0.000 0.161 254 N C 1.732 177.244 175.510 0.004 0.000 0.770 254 N CA 2.630 55.694 53.050 0.023 0.000 0.860 254 N CB -0.380 38.129 38.487 0.037 0.000 0.952 254 N HN 0.162 nan 8.380 nan 0.000 1.060 255 V N 0.076 120.023 119.914 0.055 0.000 2.282 255 V HA -0.264 3.862 4.120 0.010 0.000 0.249 255 V C 2.181 178.311 176.094 0.060 0.000 1.057 255 V CA 2.423 64.762 62.300 0.065 0.000 1.032 255 V CB -0.895 31.058 31.823 0.217 0.000 0.645 255 V HN 0.490 nan 8.190 nan 0.000 0.447 256 H N 0.689 119.766 119.070 0.012 0.000 2.326 256 H HA -0.117 4.444 4.556 0.009 0.000 0.301 256 H C 2.239 177.539 175.328 -0.047 0.000 1.081 256 H CA 2.123 58.171 56.048 0.000 0.000 1.334 256 H CB -0.204 29.567 29.762 0.015 0.000 1.385 256 H HN 0.366 nan 8.280 nan 0.000 0.504 257 N N 0.550 119.176 118.700 -0.123 0.000 2.036 257 N HA -0.193 4.553 4.740 0.010 0.000 0.195 257 N C 2.073 177.422 175.510 -0.269 0.000 1.037 257 N CA 1.701 54.636 53.050 -0.192 0.000 0.855 257 N CB -1.007 37.423 38.487 -0.096 0.000 1.033 257 N HN 0.544 nan 8.380 nan 0.000 0.423 258 A N 0.790 123.440 122.820 -0.284 0.000 1.892 258 A HA -0.140 4.186 4.320 0.010 0.000 0.218 258 A C 2.186 179.465 177.584 -0.509 0.000 1.188 258 A CA 1.266 53.010 52.037 -0.487 0.000 0.631 258 A CB -0.790 17.853 19.000 -0.595 0.000 0.822 258 A HN 0.192 nan 8.150 nan 0.000 0.447 259 L N -0.128 120.903 121.223 -0.320 0.000 2.056 259 L HA -0.102 4.244 4.340 0.010 0.000 0.207 259 L C 2.479 179.196 176.870 -0.254 0.000 1.078 259 L CA 1.781 56.495 54.840 -0.210 0.000 0.749 259 L CB -1.060 40.975 42.059 -0.040 0.000 0.901 259 L HN 0.405 nan 8.230 nan 0.000 0.433 260 E N -0.599 119.409 120.200 -0.320 0.000 2.058 260 E HA -0.293 4.063 4.350 0.010 0.000 0.194 260 E C 1.953 178.418 176.600 -0.225 0.000 0.997 260 E CA 1.470 57.696 56.400 -0.289 0.000 0.801 260 E CB -0.490 28.979 29.700 -0.386 0.000 0.746 260 E HN 0.643 nan 8.360 nan 0.000 0.450 261 N N 0.339 118.897 118.700 -0.236 0.000 2.104 261 N HA -0.189 4.557 4.740 0.010 0.000 0.190 261 N C 2.050 177.447 175.510 -0.188 0.000 1.024 261 N CA 0.613 53.562 53.050 -0.170 0.000 0.853 261 N CB -0.025 38.347 38.487 -0.192 0.000 1.008 261 N HN -0.013 nan 8.380 nan 0.000 0.424 262 L N 2.096 123.095 121.223 -0.373 0.000 1.990 262 L HA -0.144 4.201 4.340 0.010 0.000 0.213 262 L C 2.164 178.628 176.870 -0.678 0.000 1.072 262 L CA 1.652 56.115 54.840 -0.628 0.000 0.755 262 L CB -0.780 40.928 42.059 -0.584 0.000 0.889 262 L HN 0.140 nan 8.230 nan 0.000 0.432 263 R N -0.590 119.688 120.500 -0.370 0.000 2.249 263 R HA -0.159 4.187 4.340 0.010 0.000 0.230 263 R C 2.035 178.225 176.300 -0.183 0.000 1.121 263 R CA 1.031 56.987 56.100 -0.239 0.000 0.997 263 R CB -0.202 30.012 30.300 -0.143 0.000 0.867 263 R HN 0.587 nan 8.270 nan 0.000 0.465 264 E N -0.279 119.827 120.200 -0.157 0.000 2.051 264 E HA -0.197 4.159 4.350 0.010 0.000 0.192 264 E C 1.349 178.015 176.600 0.110 0.000 0.991 264 E CA 1.731 58.139 56.400 0.013 0.000 0.799 264 E CB 0.032 29.808 29.700 0.126 0.000 0.748 264 E HN 0.483 nan 8.360 nan 0.000 0.449 265 F N -1.408 118.504 119.950 -0.063 0.000 2.740 265 F HA 0.512 5.044 4.527 0.007 0.000 0.304 265 F C 0.731 176.530 175.800 -0.002 0.000 1.098 265 F CA -0.459 57.523 58.000 -0.030 0.000 1.258 265 F CB -0.130 38.847 39.000 -0.038 0.000 1.061 265 F HN -0.227 nan 8.300 nan 0.000 0.598 266 A N 1.928 124.321 122.820 -0.711 0.000 2.583 266 A HA 0.316 4.641 4.320 0.010 0.000 0.231 266 A C 0.708 178.267 177.584 -0.041 0.000 1.065 266 A CA 0.589 52.442 52.037 -0.306 0.000 0.760 266 A CB -0.308 18.498 19.000 -0.323 0.000 1.001 266 A HN 0.411 nan 8.150 nan 0.000 0.509 270 K N 3.229 123.722 120.400 0.154 0.000 2.376 270 K HA 0.796 5.122 4.320 0.010 0.000 0.257 270 K C -1.021 175.661 176.600 0.137 0.000 0.939 270 K CA -0.587 55.771 56.287 0.119 0.000 0.809 270 K CB 2.174 34.731 32.500 0.095 0.000 1.121 270 K HN 0.506 nan 8.250 nan 0.000 0.425 271 V N 6.481 126.460 119.914 0.108 0.000 2.488 271 V HA 0.086 4.212 4.120 0.010 0.000 0.277 271 V C 1.188 177.311 176.094 0.048 0.000 1.046 271 V CA -0.141 62.213 62.300 0.091 0.000 0.986 271 V CB 1.076 32.941 31.823 0.070 0.000 0.989 271 V HN 0.846 nan 8.190 nan 0.000 0.475 272 L N 3.566 124.805 121.223 0.027 0.000 2.463 272 L HA 0.501 4.847 4.340 0.010 0.000 0.219 272 L C 1.020 177.852 176.870 -0.064 0.000 1.088 272 L CA 0.857 55.682 54.840 -0.024 0.000 0.849 272 L CB 0.194 42.226 42.059 -0.045 0.000 1.012 272 L HN 0.909 nan 8.230 nan 0.000 0.468 273 G N -1.067 107.723 108.800 -0.017 0.000 2.350 273 G HA2 0.101 4.066 3.960 0.010 0.000 0.304 273 G HA3 0.101 4.066 3.960 0.010 0.000 0.304 273 G C -1.425 173.531 174.900 0.094 0.000 1.421 273 G CA -0.683 44.433 45.100 0.027 0.000 0.934 273 G HN -0.196 nan 8.290 nan 0.000 0.632 274 S N 0.139 115.876 115.700 0.061 0.000 2.498 274 S HA 0.855 5.331 4.470 0.010 0.000 0.317 274 S C -1.000 173.649 174.600 0.081 0.000 1.090 274 S CA -0.492 57.670 58.200 -0.062 0.000 1.089 274 S CB 0.774 63.925 63.200 -0.082 0.000 0.997 274 S HN 1.251 nan 8.310 nan 0.000 0.470 275 Y N -0.289 120.016 120.300 0.008 0.000 2.592 275 Y HA 0.839 5.396 4.550 0.012 0.000 0.334 275 Y C 0.037 175.972 175.900 0.059 0.000 1.136 275 Y CA -1.271 56.842 58.100 0.021 0.000 1.042 275 Y CB 0.441 38.878 38.460 -0.039 0.000 1.325 275 Y HN 0.624 nan 8.280 nan 0.000 0.457 276 G N 0.331 109.281 108.800 0.250 0.000 2.857 276 G HA2 0.609 4.575 3.960 0.010 0.000 0.217 276 G HA3 0.609 4.575 3.960 0.010 0.000 0.217 276 G C -1.610 173.481 174.900 0.318 0.000 1.357 276 G CA -0.944 44.275 45.100 0.198 0.000 1.033 276 G HN 0.859 nan 8.290 nan 0.000 0.571 277 V N -0.583 119.476 119.914 0.241 0.000 2.638 277 V HA 0.547 4.673 4.120 0.010 0.000 0.306 277 V C -0.902 175.307 176.094 0.191 0.000 1.052 277 V CA -0.654 61.814 62.300 0.280 0.000 0.885 277 V CB 2.003 33.998 31.823 0.287 0.000 0.999 277 V HN 0.434 nan 8.190 nan 0.000 0.424 278 V N 7.358 127.386 119.914 0.190 0.000 2.348 278 V HA 0.435 4.561 4.120 0.010 0.000 0.270 278 V C 0.285 176.400 176.094 0.035 0.000 1.037 278 V CA -0.733 61.586 62.300 0.031 0.000 0.872 278 V CB 1.292 32.991 31.823 -0.207 0.000 1.002 278 V HN 0.852 nan 8.190 nan 0.000 0.464 279 N N 6.697 125.405 118.700 0.014 0.000 2.514 279 N HA 0.374 5.120 4.740 0.010 0.000 0.277 279 N C -2.028 173.458 175.510 -0.040 0.000 1.126 279 N CA -0.846 52.214 53.050 0.016 0.000 0.978 279 N CB 1.536 40.029 38.487 0.011 0.000 1.106 279 N HN 0.451 nan 8.380 nan 0.000 0.461 280 P HA 0.000 nan 4.420 nan 0.000 0.216 280 P CA 0.000 63.064 63.100 -0.060 0.000 0.800 280 P CB 0.000 31.680 31.700 -0.033 0.000 0.726