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 1odf_1_A DATA FIRST_RESID 5 DATA SEQUENCE SKTVLDYTIE FLDKYIPEWF ETGNKCPLFI FFSGPQGSGK SFTSIQIYNH DATA SEQUENCE LMEKYGGEKS IGYASIDDFY LTHEDQLKLN EQFKNNKLLQ GRGLPGTHDM DATA SEQUENCE KLLQEVLNTI FNXXXXXXQD TVVLPKYDKS QFKGEGDRCP TGQKIKLPVD DATA SEQUENCE IFILEGWFLG FNPILQGIEN NDLLTGDMVD VNAKLFFYSD LLWRNPEIKS DATA SEQUENCE LGIVFTTDNI NNVYGWRLQQ EHELISKVGK GMTDEQVHAF VDRYMPSYKL DATA SEQUENCE YLNDFVRSES LGSIATLTLG IDSNRNVYST KTRCIE 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.587 174.600 -0.022 0.000 1.055 5 S CA 0.000 58.203 58.200 0.004 0.000 1.107 5 S CB 0.000 63.218 63.200 0.030 0.000 0.593 6 K N 2.167 122.531 120.400 -0.061 0.000 2.322 6 K HA 0.450 4.759 4.320 -0.018 0.000 0.283 6 K C 0.720 177.288 176.600 -0.053 0.000 1.042 6 K CA -0.313 55.867 56.287 -0.180 0.000 0.958 6 K CB 0.588 32.755 32.500 -0.555 0.000 0.984 6 K HN 0.708 nan 8.250 nan 0.000 0.473 7 T N -1.889 112.641 114.554 -0.039 0.000 2.862 7 T HA 0.102 4.441 4.350 -0.018 0.000 0.276 7 T C 1.611 176.389 174.700 0.130 0.000 0.974 7 T CA -0.598 61.536 62.100 0.057 0.000 0.966 7 T CB 0.942 69.844 68.868 0.055 0.000 1.072 7 T HN 0.322 nan 8.240 nan 0.000 0.538 8 V N -0.266 119.721 119.914 0.122 0.000 2.392 8 V HA -0.092 4.017 4.120 -0.018 0.000 0.249 8 V C 2.402 178.614 176.094 0.198 0.000 1.059 8 V CA 1.368 63.737 62.300 0.115 0.000 1.051 8 V CB -1.475 30.343 31.823 -0.009 0.000 0.658 8 V HN 0.807 nan 8.190 nan 0.000 0.455 9 L N 0.127 121.449 121.223 0.166 0.000 2.017 9 L HA -0.164 4.165 4.340 -0.018 0.000 0.208 9 L C 2.665 179.570 176.870 0.060 0.000 1.073 9 L CA 2.495 57.411 54.840 0.126 0.000 0.745 9 L CB -0.640 41.471 42.059 0.087 0.000 0.894 9 L HN 0.368 nan 8.230 nan 0.000 0.432 10 D N -0.730 119.666 120.400 -0.005 0.000 2.104 10 D HA -0.246 4.383 4.640 -0.018 0.000 0.194 10 D C 1.984 178.223 176.300 -0.102 0.000 0.994 10 D CA 1.664 55.597 54.000 -0.112 0.000 0.830 10 D CB -0.406 40.245 40.800 -0.249 0.000 0.959 10 D HN 0.389 nan 8.370 nan 0.000 0.452 11 Y N 0.938 121.256 120.300 0.031 0.000 2.200 11 Y HA -0.149 4.389 4.550 -0.019 0.000 0.290 11 Y C 2.772 178.733 175.900 0.101 0.000 1.137 11 Y CA 1.305 59.429 58.100 0.040 0.000 1.163 11 Y CB -0.472 37.974 38.460 -0.024 0.000 0.988 11 Y HN -0.063 nan 8.280 nan 0.000 0.518 12 T N 0.552 115.267 114.554 0.270 0.000 2.708 12 T HA -0.185 4.153 4.350 -0.018 0.000 0.266 12 T C 1.911 176.772 174.700 0.268 0.000 1.037 12 T CA 1.623 63.894 62.100 0.285 0.000 1.146 12 T CB -0.442 68.618 68.868 0.319 0.000 0.865 12 T HN 0.253 nan 8.240 nan 0.000 0.435 13 I N 0.862 121.507 120.570 0.124 0.000 2.252 13 I HA -0.155 4.004 4.170 -0.018 0.000 0.245 13 I C 2.768 178.950 176.117 0.109 0.000 1.102 13 I CA 1.326 62.634 61.300 0.013 0.000 1.385 13 I CB -0.388 37.504 38.000 -0.179 0.000 1.064 13 I HN 0.381 nan 8.210 nan 0.000 0.414 14 E N 1.379 121.657 120.200 0.129 0.000 2.038 14 E HA -0.309 4.030 4.350 -0.018 0.000 0.195 14 E C 2.282 179.023 176.600 0.236 0.000 1.000 14 E CA 1.785 58.274 56.400 0.150 0.000 0.803 14 E CB -0.288 29.493 29.700 0.135 0.000 0.750 14 E HN 0.437 nan 8.360 nan 0.000 0.448 15 F N 1.159 121.202 119.950 0.155 0.000 2.095 15 F HA -0.179 4.337 4.527 -0.019 0.000 0.298 15 F C 1.983 177.941 175.800 0.262 0.000 1.104 15 F CA 1.497 59.626 58.000 0.214 0.000 1.232 15 F CB -0.098 38.980 39.000 0.129 0.000 0.987 15 F HN 0.018 nan 8.300 nan 0.000 0.475 16 L N -0.060 121.209 121.223 0.075 0.000 2.156 16 L HA -0.155 4.173 4.340 -0.018 0.000 0.208 16 L C 1.720 178.617 176.870 0.044 0.000 1.095 16 L CA 1.042 55.857 54.840 -0.043 0.000 0.770 16 L CB -0.749 41.393 42.059 0.138 0.000 0.914 16 L HN 0.070 nan 8.230 nan 0.000 0.439 17 D N -0.076 120.395 120.400 0.118 0.000 2.350 17 D HA -0.154 4.475 4.640 -0.018 0.000 0.216 17 D C 2.005 178.337 176.300 0.054 0.000 0.968 17 D CA 0.869 54.950 54.000 0.135 0.000 0.894 17 D CB 0.198 41.090 40.800 0.153 0.000 0.909 17 D HN 0.312 nan 8.370 nan 0.000 0.520 18 K N -0.857 119.535 120.400 -0.014 0.000 2.172 18 K HA -0.049 4.260 4.320 -0.018 0.000 0.203 18 K C 1.647 178.094 176.600 -0.256 0.000 1.040 18 K CA 0.298 56.501 56.287 -0.139 0.000 0.974 18 K CB -0.049 32.327 32.500 -0.205 0.000 0.857 18 K HN 0.010 nan 8.250 nan 0.000 0.464 19 Y N 1.251 121.414 120.300 -0.229 0.000 2.263 19 Y HA -0.015 4.524 4.550 -0.018 0.000 0.292 19 Y C 2.080 177.874 175.900 -0.177 0.000 1.130 19 Y CA 0.981 58.931 58.100 -0.250 0.000 1.179 19 Y CB -0.004 38.153 38.460 -0.504 0.000 0.998 19 Y HN 0.010 nan 8.280 nan 0.000 0.532 20 I N 0.119 120.654 120.570 -0.057 0.000 2.179 20 I HA -0.215 3.943 4.170 -0.018 0.000 0.242 20 I C -0.694 175.332 176.117 -0.151 0.000 1.088 20 I CA 1.126 62.324 61.300 -0.170 0.000 1.357 20 I CB -1.372 36.547 38.000 -0.135 0.000 1.051 20 I HN 0.134 nan 8.210 nan 0.000 0.409 21 P HA -0.167 nan 4.420 nan 0.000 0.216 21 P C 1.261 178.618 177.300 0.097 0.000 1.150 21 P CA 1.392 64.597 63.100 0.175 0.000 0.837 21 P CB -0.009 31.787 31.700 0.159 0.000 0.786 22 E N -1.587 118.626 120.200 0.023 0.000 2.150 22 E HA -0.182 4.157 4.350 -0.018 0.000 0.193 22 E C 1.762 178.404 176.600 0.070 0.000 0.985 22 E CA 0.636 57.045 56.400 0.015 0.000 0.814 22 E CB -0.491 29.175 29.700 -0.058 0.000 0.752 22 E HN 0.433 nan 8.360 nan 0.000 0.466 23 W N 0.494 121.712 121.300 -0.136 0.000 2.409 23 W HA -0.144 4.505 4.660 -0.018 0.000 0.299 23 W C 1.237 177.716 176.519 -0.068 0.000 1.203 23 W CA 0.913 58.165 57.345 -0.155 0.000 1.298 23 W CB -0.370 28.904 29.460 -0.311 0.000 1.127 23 W HN 0.036 nan 8.180 nan 0.000 0.528 24 F N 1.576 121.479 119.950 -0.078 0.000 2.234 24 F HA -0.159 4.357 4.527 -0.019 0.000 0.299 24 F C 2.268 177.951 175.800 -0.194 0.000 1.087 24 F CA 1.211 59.091 58.000 -0.199 0.000 1.340 24 F CB -0.367 38.613 39.000 -0.034 0.000 1.031 24 F HN -0.107 nan 8.300 nan 0.000 0.500 25 E N -0.212 120.022 120.200 0.055 0.000 2.401 25 E HA -0.170 4.169 4.350 -0.018 0.000 0.199 25 E C 2.032 178.588 176.600 -0.074 0.000 1.023 25 E CA 1.514 57.914 56.400 0.001 0.000 0.859 25 E CB -0.278 29.427 29.700 0.008 0.000 0.780 25 E HN 0.450 nan 8.360 nan 0.000 0.523 26 T N -3.189 111.262 114.554 -0.172 0.000 3.067 26 T HA 0.130 4.469 4.350 -0.018 0.000 0.261 26 T C 1.697 176.256 174.700 -0.234 0.000 1.110 26 T CA 0.583 62.547 62.100 -0.226 0.000 1.113 26 T CB 0.278 68.929 68.868 -0.362 0.000 0.917 26 T HN 0.258 nan 8.240 nan 0.000 0.499 27 G N 1.653 110.313 108.800 -0.232 0.000 2.184 27 G HA2 -0.270 3.679 3.960 -0.018 0.000 0.264 27 G HA3 -0.270 3.679 3.960 -0.018 0.000 0.264 27 G C 0.042 174.817 174.900 -0.208 0.000 0.975 27 G CA -0.038 44.959 45.100 -0.172 0.000 0.642 27 G HN 0.627 nan 8.290 nan 0.000 0.536 28 N N 0.527 118.992 118.700 -0.392 0.000 2.411 28 N HA 0.109 4.838 4.740 -0.018 0.000 0.261 28 N C 1.314 176.757 175.510 -0.111 0.000 1.248 28 N CA 0.561 53.408 53.050 -0.338 0.000 0.885 28 N CB 0.603 38.622 38.487 -0.780 0.000 1.062 28 N HN 0.455 nan 8.380 nan 0.000 0.471 29 K N 0.624 121.024 120.400 0.001 0.000 2.356 29 K HA 0.031 4.340 4.320 -0.018 0.000 0.195 29 K C 0.871 177.543 176.600 0.120 0.000 1.037 29 K CA 0.063 56.383 56.287 0.054 0.000 1.014 29 K CB 0.099 32.615 32.500 0.026 0.000 0.815 29 K HN 0.690 nan 8.250 nan 0.000 0.507 30 C N 1.682 121.092 119.300 0.184 0.000 2.705 30 C HA 0.303 4.752 4.460 -0.018 0.000 0.382 30 C C -2.269 172.869 174.990 0.247 0.000 1.322 30 C CA -2.123 57.011 59.018 0.193 0.000 2.290 30 C CB 0.060 27.980 27.740 0.300 0.000 2.650 30 C HN 0.074 nan 8.230 nan 0.000 0.695 31 P HA 0.278 nan 4.420 nan 0.000 0.272 31 P C -0.611 176.739 177.300 0.084 0.000 1.230 31 P CA -0.277 62.830 63.100 0.012 0.000 0.788 31 P CB 0.325 31.890 31.700 -0.226 0.000 0.949 32 L N 3.197 124.347 121.223 -0.121 0.000 2.305 32 L HA 0.470 4.799 4.340 -0.018 0.000 0.284 32 L C -1.146 175.526 176.870 -0.331 0.000 1.013 32 L CA -0.691 53.844 54.840 -0.508 0.000 0.819 32 L CB 0.245 41.700 42.059 -1.007 0.000 1.227 32 L HN 0.217 nan 8.230 nan 0.000 0.417 33 F N 5.009 124.707 119.950 -0.419 0.000 2.379 33 F HA 0.491 5.007 4.527 -0.019 0.000 0.332 33 F C 0.462 175.934 175.800 -0.547 0.000 1.096 33 F CA -0.392 57.342 58.000 -0.444 0.000 1.105 33 F CB 1.462 40.078 39.000 -0.641 0.000 1.189 33 F HN 0.245 nan 8.300 nan 0.000 0.515 34 I N 3.680 124.043 120.570 -0.345 0.000 2.468 34 I HA 0.254 4.413 4.170 -0.018 0.000 0.284 34 I C -1.205 174.834 176.117 -0.130 0.000 1.038 34 I CA -0.363 60.799 61.300 -0.230 0.000 1.083 34 I CB 1.126 39.106 38.000 -0.034 0.000 1.223 34 I HN 0.364 nan 8.210 nan 0.000 0.443 35 F N 5.472 125.441 119.950 0.032 0.000 2.408 35 F HA 0.502 5.018 4.527 -0.019 0.000 0.344 35 F C -0.245 175.469 175.800 -0.143 0.000 1.112 35 F CA -0.700 57.309 58.000 0.014 0.000 1.096 35 F CB 1.244 40.232 39.000 -0.020 0.000 1.129 35 F HN 0.213 nan 8.300 nan 0.000 0.486 36 F N 1.801 121.796 119.950 0.074 0.000 2.467 36 F HA 0.471 4.988 4.527 -0.018 0.000 0.336 36 F C 0.110 175.820 175.800 -0.152 0.000 1.123 36 F CA -0.592 57.370 58.000 -0.063 0.000 0.964 36 F CB 2.022 40.945 39.000 -0.128 0.000 1.136 36 F HN 0.246 nan 8.300 nan 0.000 0.447 37 S N 1.977 117.675 115.700 -0.004 0.000 2.571 37 S HA 0.910 5.369 4.470 -0.018 0.000 0.284 37 S C -0.590 174.053 174.600 0.072 0.000 1.128 37 S CA -0.371 57.794 58.200 -0.057 0.000 0.970 37 S CB 1.409 64.571 63.200 -0.064 0.000 1.039 37 S HN 1.071 nan 8.310 nan 0.000 0.485 38 G N 3.726 112.591 108.800 0.108 0.000 2.616 38 G HA2 0.528 4.477 3.960 -0.018 0.000 0.294 38 G HA3 0.528 4.477 3.960 -0.018 0.000 0.294 38 G C -3.628 171.487 174.900 0.360 0.000 1.489 38 G CA -0.814 44.437 45.100 0.253 0.000 0.836 38 G HN 0.509 nan 8.290 nan 0.000 0.527 39 P HA 0.172 nan 4.420 nan 0.000 0.269 39 P C -0.185 177.341 177.300 0.377 0.000 1.217 39 P CA -0.013 63.362 63.100 0.457 0.000 0.783 39 P CB 0.432 32.264 31.700 0.220 0.000 0.898 40 Q N 0.912 120.910 119.800 0.329 0.000 2.300 40 Q HA 0.314 4.643 4.340 -0.018 0.000 0.280 40 Q C 1.342 177.480 176.000 0.230 0.000 1.033 40 Q CA 1.319 57.221 55.803 0.164 0.000 0.903 40 Q CB -0.335 28.368 28.738 -0.058 0.000 1.195 40 Q HN 0.816 nan 8.270 nan 0.000 0.386 41 G N 1.148 110.006 108.800 0.096 0.000 2.194 41 G HA2 -0.351 3.598 3.960 -0.018 0.000 0.236 41 G HA3 -0.351 3.598 3.960 -0.018 0.000 0.236 41 G C 0.949 175.512 174.900 -0.562 0.000 0.987 41 G CA 0.437 45.507 45.100 -0.050 0.000 0.635 41 G HN 0.729 nan 8.290 nan 0.000 0.520 42 S N -0.081 115.428 115.700 -0.319 0.000 2.453 42 S HA 0.358 4.817 4.470 -0.018 0.000 0.231 42 S C 2.383 176.919 174.600 -0.108 0.000 1.005 42 S CA 1.687 59.682 58.200 -0.341 0.000 0.949 42 S CB -0.026 63.273 63.200 0.166 0.000 0.774 42 S HN 2.445 nan 8.310 nan 0.000 0.510 43 G N 1.786 110.540 108.800 -0.077 0.000 2.176 43 G HA2 -0.339 3.610 3.960 -0.018 0.000 0.232 43 G HA3 -0.339 3.610 3.960 -0.018 0.000 0.232 43 G C 0.727 175.668 174.900 0.068 0.000 0.986 43 G CA 0.452 45.573 45.100 0.034 0.000 0.643 43 G HN 0.767 nan 8.290 nan 0.000 0.522 44 K N 0.839 121.153 120.400 -0.143 0.000 2.152 44 K HA 0.083 4.392 4.320 -0.018 0.000 0.206 44 K C 2.306 178.781 176.600 -0.208 0.000 1.048 44 K CA 2.288 58.303 56.287 -0.453 0.000 0.933 44 K CB -0.530 31.637 32.500 -0.555 0.000 0.721 44 K HN 0.278 nan 8.250 nan 0.000 0.447 45 S N 0.483 116.141 115.700 -0.070 0.000 2.356 45 S HA -0.094 4.365 4.470 -0.018 0.000 0.223 45 S C 1.574 176.171 174.600 -0.005 0.000 1.032 45 S CA 1.176 59.364 58.200 -0.020 0.000 1.005 45 S CB -0.517 62.714 63.200 0.052 0.000 0.867 45 S HN 0.430 nan 8.310 nan 0.000 0.449 46 F N 2.709 122.611 119.950 -0.079 0.000 2.134 46 F HA -0.151 4.365 4.527 -0.019 0.000 0.299 46 F C 2.393 178.146 175.800 -0.077 0.000 1.097 46 F CA 1.607 59.568 58.000 -0.064 0.000 1.264 46 F CB -1.037 37.943 39.000 -0.034 0.000 1.001 46 F HN 0.108 nan 8.300 nan 0.000 0.479 47 T N -0.175 114.339 114.554 -0.068 0.000 2.746 47 T HA -0.212 4.127 4.350 -0.018 0.000 0.267 47 T C 2.287 176.768 174.700 -0.364 0.000 1.039 47 T CA 1.818 63.845 62.100 -0.123 0.000 1.142 47 T CB -0.727 68.248 68.868 0.177 0.000 0.866 47 T HN 0.497 nan 8.240 nan 0.000 0.444 48 S N 1.692 117.000 115.700 -0.653 0.000 2.368 48 S HA -0.062 4.396 4.470 -0.018 0.000 0.225 48 S C 2.066 176.440 174.600 -0.376 0.000 1.030 48 S CA 0.630 58.190 58.200 -1.066 0.000 0.999 48 S CB -0.597 61.996 63.200 -1.012 0.000 0.844 48 S HN 0.296 nan 8.310 nan 0.000 0.459 49 I N 2.051 122.421 120.570 -0.333 0.000 2.226 49 I HA -0.106 4.053 4.170 -0.018 0.000 0.245 49 I C 2.862 178.807 176.117 -0.286 0.000 1.100 49 I CA 1.308 62.376 61.300 -0.388 0.000 1.374 49 I CB -1.361 36.412 38.000 -0.378 0.000 1.057 49 I HN 0.419 nan 8.210 nan 0.000 0.413 50 Q N -0.010 119.550 119.800 -0.401 0.000 2.167 50 Q HA -0.132 4.197 4.340 -0.018 0.000 0.202 50 Q C 2.256 178.199 176.000 -0.095 0.000 0.970 50 Q CA 1.109 56.728 55.803 -0.307 0.000 0.855 50 Q CB 0.005 28.482 28.738 -0.436 0.000 0.911 50 Q HN 0.425 nan 8.270 nan 0.000 0.438 51 I N -0.142 120.399 120.570 -0.049 0.000 2.252 51 I HA -0.264 3.894 4.170 -0.018 0.000 0.245 51 I C 2.231 178.465 176.117 0.194 0.000 1.102 51 I CA 1.028 62.403 61.300 0.126 0.000 1.385 51 I CB -1.345 36.796 38.000 0.235 0.000 1.064 51 I HN 0.235 nan 8.210 nan 0.000 0.414 52 Y N 2.465 122.749 120.300 -0.026 0.000 2.053 52 Y HA -0.354 4.185 4.550 -0.019 0.000 0.277 52 Y C 2.556 178.443 175.900 -0.023 0.000 1.159 52 Y CA 1.940 60.024 58.100 -0.028 0.000 1.125 52 Y CB -0.080 38.272 38.460 -0.180 0.000 0.969 52 Y HN 0.228 nan 8.280 nan 0.000 0.492 53 N N -0.423 118.202 118.700 -0.124 0.000 2.104 53 N HA -0.249 4.480 4.740 -0.018 0.000 0.190 53 N C 1.687 177.147 175.510 -0.084 0.000 1.024 53 N CA 1.788 54.716 53.050 -0.204 0.000 0.853 53 N CB -0.893 37.516 38.487 -0.130 0.000 1.008 53 N HN 0.554 nan 8.380 nan 0.000 0.424 54 H N 1.123 120.149 119.070 -0.075 0.000 2.319 54 H HA 0.011 4.556 4.556 -0.019 0.000 0.297 54 H C 2.098 177.431 175.328 0.007 0.000 1.097 54 H CA 1.578 57.613 56.048 -0.023 0.000 1.285 54 H CB -0.348 29.429 29.762 0.026 0.000 1.368 54 H HN 0.109 nan 8.280 nan 0.000 0.495 55 L N -0.642 120.622 121.223 0.069 0.000 2.093 55 L HA -0.146 4.183 4.340 -0.018 0.000 0.208 55 L C 2.526 179.426 176.870 0.050 0.000 1.085 55 L CA 0.813 55.729 54.840 0.127 0.000 0.755 55 L CB -0.324 41.872 42.059 0.228 0.000 0.904 55 L HN 0.387 nan 8.230 nan 0.000 0.435 56 M N -0.512 119.018 119.600 -0.116 0.000 2.159 56 M HA -0.178 4.291 4.480 -0.018 0.000 0.263 56 M C 2.007 178.228 176.300 -0.133 0.000 1.063 56 M CA 1.706 56.896 55.300 -0.183 0.000 1.110 56 M CB -0.643 31.720 32.600 -0.394 0.000 1.374 56 M HN 0.320 nan 8.290 nan 0.000 0.411 57 E N -0.184 119.925 120.200 -0.152 0.000 2.112 57 E HA -0.092 4.247 4.350 -0.018 0.000 0.190 57 E C 2.130 178.614 176.600 -0.194 0.000 0.979 57 E CA 0.590 56.899 56.400 -0.152 0.000 0.814 57 E CB 0.147 29.762 29.700 -0.142 0.000 0.762 57 E HN 0.422 nan 8.360 nan 0.000 0.460 58 K N 0.335 120.568 120.400 -0.278 0.000 2.001 58 K HA -0.107 4.202 4.320 -0.018 0.000 0.208 58 K C 1.854 178.160 176.600 -0.490 0.000 1.048 58 K CA 1.293 57.312 56.287 -0.447 0.000 0.932 58 K CB -0.148 31.966 32.500 -0.642 0.000 0.715 58 K HN 0.230 nan 8.250 nan 0.000 0.437 59 Y N 0.282 120.535 120.300 -0.079 0.000 2.497 59 Y HA 0.089 4.628 4.550 -0.019 0.000 0.265 59 Y C 1.922 177.779 175.900 -0.071 0.000 1.111 59 Y CA 0.169 58.234 58.100 -0.058 0.000 1.288 59 Y CB -0.288 38.164 38.460 -0.013 0.000 1.082 59 Y HN 0.257 nan 8.280 nan 0.000 0.536 60 G N 1.286 110.102 108.800 0.025 0.000 2.689 60 G HA2 -0.451 3.498 3.960 -0.018 0.000 0.371 60 G HA3 -0.451 3.498 3.960 -0.018 0.000 0.371 60 G C 1.703 176.605 174.900 0.002 0.000 1.062 60 G CA 1.095 46.185 45.100 -0.016 0.000 0.873 60 G HN 0.547 nan 8.290 nan 0.000 0.697 61 G N -0.516 108.277 108.800 -0.010 0.000 2.920 61 G HA2 0.335 4.284 3.960 -0.018 0.000 0.208 61 G HA3 0.335 4.284 3.960 -0.018 0.000 0.208 61 G C 1.293 176.187 174.900 -0.010 0.000 1.159 61 G CA 1.202 46.296 45.100 -0.011 0.000 0.784 61 G HN 0.520 nan 8.290 nan 0.000 0.535 62 E N 0.037 120.238 120.200 0.002 0.000 2.474 62 E HA 0.127 4.466 4.350 -0.018 0.000 0.194 62 E C 0.388 176.955 176.600 -0.055 0.000 1.041 62 E CA 0.558 56.945 56.400 -0.022 0.000 0.874 62 E CB 0.559 30.253 29.700 -0.010 0.000 0.914 62 E HN 0.184 nan 8.360 nan 0.000 0.498 63 K N 0.060 120.447 120.400 -0.021 0.000 2.527 63 K HA 0.275 4.584 4.320 -0.018 0.000 0.260 63 K C -0.805 175.796 176.600 0.001 0.000 0.937 63 K CA -0.519 55.735 56.287 -0.054 0.000 0.826 63 K CB 2.376 34.804 32.500 -0.120 0.000 1.359 63 K HN -0.179 nan 8.250 nan 0.000 0.434 64 S N 3.058 118.762 115.700 0.006 0.000 2.430 64 S HA 0.444 4.902 4.470 -0.018 0.000 0.289 64 S C -0.188 174.441 174.600 0.047 0.000 1.143 64 S CA -0.729 57.489 58.200 0.029 0.000 1.067 64 S CB -0.068 63.148 63.200 0.027 0.000 0.964 64 S HN 0.339 nan 8.310 nan 0.000 0.485 65 I N 4.879 125.492 120.570 0.072 0.000 2.339 65 I HA 0.456 4.615 4.170 -0.018 0.000 0.290 65 I C 0.915 177.124 176.117 0.152 0.000 0.994 65 I CA -0.474 60.892 61.300 0.111 0.000 1.191 65 I CB 0.703 38.792 38.000 0.149 0.000 1.343 65 I HN 0.715 nan 8.210 nan 0.000 0.458 66 G N 5.383 114.164 108.800 -0.032 0.000 2.432 66 G HA2 0.575 4.523 3.960 -0.018 0.000 0.331 66 G HA3 0.575 4.523 3.960 -0.018 0.000 0.331 66 G C -2.006 172.480 174.900 -0.689 0.000 1.170 66 G CA -0.348 44.593 45.100 -0.264 0.000 0.943 66 G HN 0.465 nan 8.290 nan 0.000 0.483 67 Y N 0.234 119.992 120.300 -0.902 0.000 2.504 67 Y HA 0.691 5.230 4.550 -0.019 0.000 0.344 67 Y C -0.577 174.957 175.900 -0.609 0.000 1.023 67 Y CA -0.715 56.812 58.100 -0.955 0.000 1.020 67 Y CB 2.174 39.842 38.460 -1.319 0.000 1.282 67 Y HN 1.021 nan 8.280 nan 0.000 0.454 68 A N 2.918 125.162 122.820 -0.960 0.000 2.594 68 A HA 0.607 4.916 4.320 -0.018 0.000 0.296 68 A C -1.550 175.794 177.584 -0.399 0.000 1.061 68 A CA -0.303 51.548 52.037 -0.309 0.000 0.689 68 A CB 1.303 20.441 19.000 0.230 0.000 1.280 68 A HN 0.900 nan 8.150 nan 0.000 0.406 69 S N 0.776 116.425 115.700 -0.086 0.000 2.541 69 S HA 0.451 4.909 4.470 -0.018 0.000 0.283 69 S C 1.006 175.629 174.600 0.039 0.000 1.196 69 S CA -0.272 57.895 58.200 -0.053 0.000 1.062 69 S CB 0.699 63.928 63.200 0.049 0.000 1.009 69 S HN 1.489 nan 8.310 nan 0.000 0.502 70 I N 3.165 123.699 120.570 -0.060 0.000 2.423 70 I HA -0.097 4.062 4.170 -0.018 0.000 0.254 70 I C 1.264 177.385 176.117 0.006 0.000 1.151 70 I CA 1.765 63.009 61.300 -0.094 0.000 1.421 70 I CB -0.336 37.419 38.000 -0.410 0.000 1.079 70 I HN 0.702 nan 8.210 nan 0.000 0.431 71 D N 0.549 120.915 120.400 -0.056 0.000 2.350 71 D HA -0.130 4.499 4.640 -0.018 0.000 0.216 71 D C 1.553 177.720 176.300 -0.222 0.000 0.968 71 D CA 0.687 54.459 54.000 -0.380 0.000 0.894 71 D CB -0.296 40.254 40.800 -0.416 0.000 0.909 71 D HN 0.407 nan 8.370 nan 0.000 0.520 72 D N -0.482 119.949 120.400 0.052 0.000 2.263 72 D HA -0.117 4.512 4.640 -0.018 0.000 0.208 72 D C 0.879 177.155 176.300 -0.041 0.000 0.971 72 D CA 0.536 54.565 54.000 0.049 0.000 0.867 72 D CB -0.167 40.646 40.800 0.023 0.000 0.929 72 D HN 0.285 nan 8.370 nan 0.000 0.492 73 F N -0.315 119.683 119.950 0.081 0.000 2.660 73 F HA 0.179 4.696 4.527 -0.017 0.000 0.297 73 F C 0.482 176.414 175.800 0.221 0.000 1.132 73 F CA -0.608 57.485 58.000 0.154 0.000 1.372 73 F CB -0.621 38.453 39.000 0.123 0.000 1.003 73 F HN -0.139 nan 8.300 nan 0.000 0.524 74 Y N 0.731 121.111 120.300 0.133 0.000 2.652 74 Y HA 0.034 4.573 4.550 -0.018 0.000 0.344 74 Y C 1.061 176.960 175.900 -0.001 0.000 1.254 74 Y CA -0.699 57.289 58.100 -0.186 0.000 1.480 74 Y CB 0.466 38.443 38.460 -0.806 0.000 1.345 74 Y HN -0.145 nan 8.280 nan 0.000 0.617 75 L N 1.958 123.279 121.223 0.163 0.000 2.482 75 L HA 0.032 4.361 4.340 -0.018 0.000 0.273 75 L C 0.745 177.727 176.870 0.187 0.000 1.228 75 L CA -0.354 54.562 54.840 0.125 0.000 0.827 75 L CB 0.215 42.290 42.059 0.027 0.000 1.099 75 L HN 0.689 nan 8.230 nan 0.000 0.494 76 T N -2.965 111.679 114.554 0.150 0.000 2.900 76 T HA -0.064 4.275 4.350 -0.018 0.000 0.307 76 T C 1.184 175.942 174.700 0.097 0.000 1.065 76 T CA -0.310 61.887 62.100 0.162 0.000 1.105 76 T CB 0.557 69.490 68.868 0.108 0.000 0.979 76 T HN 0.661 nan 8.240 nan 0.000 0.544 77 H N 0.887 119.944 119.070 -0.023 0.000 2.394 77 H HA -0.182 4.366 4.556 -0.013 0.000 0.297 77 H C 1.889 177.085 175.328 -0.219 0.000 1.113 77 H CA 2.569 58.492 56.048 -0.209 0.000 1.277 77 H CB -0.029 29.384 29.762 -0.582 0.000 1.370 77 H HN 0.862 nan 8.280 nan 0.000 0.506 78 E N 0.537 120.694 120.200 -0.073 0.000 2.072 78 E HA -0.122 4.217 4.350 -0.018 0.000 0.191 78 E C 1.963 178.508 176.600 -0.092 0.000 0.985 78 E CA 1.541 57.898 56.400 -0.071 0.000 0.801 78 E CB -0.239 29.472 29.700 0.019 0.000 0.750 78 E HN 0.464 nan 8.360 nan 0.000 0.452 79 D N -0.388 119.981 120.400 -0.052 0.000 2.178 79 D HA -0.141 4.488 4.640 -0.018 0.000 0.202 79 D C 1.788 178.041 176.300 -0.077 0.000 0.974 79 D CA 0.924 54.900 54.000 -0.040 0.000 0.841 79 D CB -0.100 40.699 40.800 -0.003 0.000 0.953 79 D HN 0.189 nan 8.370 nan 0.000 0.478 80 Q N 0.722 120.443 119.800 -0.132 0.000 2.119 80 Q HA -0.046 4.283 4.340 -0.018 0.000 0.201 80 Q C 2.209 178.100 176.000 -0.182 0.000 0.972 80 Q CA 0.901 56.604 55.803 -0.166 0.000 0.847 80 Q CB -0.362 28.242 28.738 -0.223 0.000 0.903 80 Q HN 0.284 nan 8.270 nan 0.000 0.433 81 L N 0.356 121.431 121.223 -0.248 0.000 2.046 81 L HA -0.180 4.149 4.340 -0.018 0.000 0.208 81 L C 2.585 179.399 176.870 -0.094 0.000 1.077 81 L CA 1.699 56.420 54.840 -0.198 0.000 0.747 81 L CB -0.636 41.291 42.059 -0.219 0.000 0.896 81 L HN 0.285 nan 8.230 nan 0.000 0.432 82 K N 0.649 121.007 120.400 -0.070 0.000 2.057 82 K HA -0.227 4.082 4.320 -0.018 0.000 0.207 82 K C 2.201 178.806 176.600 0.008 0.000 1.049 82 K CA 1.398 57.670 56.287 -0.024 0.000 0.931 82 K CB -0.089 32.402 32.500 -0.015 0.000 0.714 82 K HN 0.125 nan 8.250 nan 0.000 0.440 83 L N 2.115 123.339 121.223 0.002 0.000 2.093 83 L HA -0.138 4.191 4.340 -0.018 0.000 0.208 83 L C 1.734 178.656 176.870 0.087 0.000 1.085 83 L CA 1.544 56.419 54.840 0.058 0.000 0.755 83 L CB -0.624 41.419 42.059 -0.026 0.000 0.904 83 L HN 0.212 nan 8.230 nan 0.000 0.435 84 N N 0.373 119.077 118.700 0.007 0.000 2.043 84 N HA -0.247 4.482 4.740 -0.018 0.000 0.193 84 N C 1.678 177.216 175.510 0.046 0.000 1.037 84 N CA 1.986 55.041 53.050 0.009 0.000 0.851 84 N CB -0.296 38.168 38.487 -0.038 0.000 1.027 84 N HN 0.695 nan 8.380 nan 0.000 0.422 85 E N 0.830 121.045 120.200 0.025 0.000 2.047 85 E HA -0.202 4.137 4.350 -0.018 0.000 0.191 85 E C 1.938 178.543 176.600 0.009 0.000 0.987 85 E CA 0.812 57.219 56.400 0.012 0.000 0.799 85 E CB -0.530 29.166 29.700 -0.005 0.000 0.752 85 E HN 0.346 nan 8.360 nan 0.000 0.449 86 Q N 0.002 119.820 119.800 0.031 0.000 2.133 86 Q HA -0.162 4.166 4.340 -0.018 0.000 0.208 86 Q C 0.214 176.079 176.000 -0.226 0.000 0.991 86 Q CA 1.460 57.230 55.803 -0.054 0.000 0.867 86 Q CB -0.010 28.776 28.738 0.080 0.000 0.911 86 Q HN 0.334 nan 8.270 nan 0.000 0.417 87 F N 0.369 120.299 119.950 -0.033 0.000 2.893 87 F HA 0.220 4.735 4.527 -0.019 0.000 0.340 87 F C 0.922 176.704 175.800 -0.031 0.000 1.300 87 F CA -0.550 57.432 58.000 -0.030 0.000 1.227 87 F CB 0.442 39.422 39.000 -0.033 0.000 1.044 87 F HN 0.023 nan 8.300 nan 0.000 0.512 88 K N -0.842 119.595 120.400 0.062 0.000 2.173 88 K HA -0.217 4.091 4.320 -0.018 0.000 0.207 88 K C 0.633 177.254 176.600 0.035 0.000 1.046 88 K CA 1.835 58.143 56.287 0.035 0.000 0.929 88 K CB -0.115 32.385 32.500 0.001 0.000 0.720 88 K HN 0.254 nan 8.250 nan 0.000 0.453 89 N N 0.753 119.477 118.700 0.039 0.000 2.280 89 N HA -0.029 4.699 4.740 -0.018 0.000 0.192 89 N C -0.392 175.148 175.510 0.049 0.000 1.109 89 N CA 0.078 53.147 53.050 0.032 0.000 0.855 89 N CB 0.137 38.633 38.487 0.016 0.000 0.974 89 N HN 0.241 nan 8.380 nan 0.000 0.482 90 N N 1.735 120.486 118.700 0.085 0.000 2.462 90 N HA 0.112 4.841 4.740 -0.018 0.000 0.242 90 N C 0.659 176.182 175.510 0.022 0.000 1.010 90 N CA -0.036 53.057 53.050 0.072 0.000 0.939 90 N CB 0.909 39.479 38.487 0.138 0.000 1.127 90 N HN -0.020 nan 8.380 nan 0.000 0.509 91 K N 2.652 123.051 120.400 -0.002 0.000 2.211 91 K HA 0.017 4.326 4.320 -0.018 0.000 0.203 91 K C 1.459 178.020 176.600 -0.065 0.000 1.050 91 K CA 0.828 57.101 56.287 -0.024 0.000 0.945 91 K CB 0.298 32.786 32.500 -0.019 0.000 0.732 91 K HN 0.540 nan 8.250 nan 0.000 0.451 92 L N 0.560 121.732 121.223 -0.084 0.000 2.291 92 L HA -0.085 4.244 4.340 -0.018 0.000 0.214 92 L C 1.802 178.570 176.870 -0.171 0.000 1.120 92 L CA 0.698 55.449 54.840 -0.149 0.000 0.799 92 L CB -0.127 41.844 42.059 -0.146 0.000 0.925 92 L HN 0.156 nan 8.230 nan 0.000 0.446 93 L N -1.018 120.124 121.223 -0.134 0.000 2.607 93 L HA 0.091 4.420 4.340 -0.018 0.000 0.228 93 L C 0.483 177.281 176.870 -0.121 0.000 1.123 93 L CA -0.183 54.559 54.840 -0.164 0.000 0.890 93 L CB 0.104 42.024 42.059 -0.232 0.000 1.103 93 L HN 0.189 nan 8.230 nan 0.000 0.468 94 Q N 1.731 121.479 119.800 -0.086 0.000 2.296 94 Q HA 0.403 4.732 4.340 -0.018 0.000 0.263 94 Q C 0.550 176.498 176.000 -0.087 0.000 1.026 94 Q CA 0.428 56.191 55.803 -0.066 0.000 0.912 94 Q CB 0.840 29.556 28.738 -0.037 0.000 1.198 94 Q HN 0.326 nan 8.270 nan 0.000 0.407 95 G N 2.562 111.300 108.800 -0.104 0.000 2.716 95 G HA2 -0.229 3.720 3.960 -0.018 0.000 0.686 95 G HA3 -0.229 3.720 3.960 -0.018 0.000 0.686 95 G C -0.325 174.471 174.900 -0.174 0.000 1.337 95 G CA -0.398 44.631 45.100 -0.117 0.000 0.829 95 G HN 0.837 nan 8.290 nan 0.000 0.599 96 R N 0.937 121.287 120.500 -0.250 0.000 2.758 96 R HA 0.525 4.854 4.340 -0.018 0.000 0.263 96 R C 1.231 177.366 176.300 -0.275 0.000 1.010 96 R CA 0.984 56.806 56.100 -0.463 0.000 1.114 96 R CB 0.629 30.365 30.300 -0.940 0.000 0.985 96 R HN 2.440 nan 8.270 nan 0.000 0.439 97 G N 1.493 110.208 108.800 -0.142 0.000 2.725 97 G HA2 -0.044 3.904 3.960 -0.018 0.000 0.100 97 G HA3 -0.044 3.904 3.960 -0.018 0.000 0.100 97 G C -0.677 174.348 174.900 0.209 0.000 2.315 97 G CA -0.431 44.743 45.100 0.124 0.000 1.153 97 G HN 0.351 nan 8.290 nan 0.000 0.325 98 L N 2.570 123.747 121.223 -0.076 0.000 2.475 98 L HA 0.432 4.761 4.340 -0.018 0.000 0.253 98 L C -1.972 174.821 176.870 -0.129 0.000 1.198 98 L CA -1.205 53.578 54.840 -0.094 0.000 0.814 98 L CB -0.267 41.652 42.059 -0.233 0.000 1.134 98 L HN 0.122 nan 8.230 nan 0.000 0.478 99 P HA 0.171 nan 4.420 nan 0.000 0.262 99 P C 0.577 177.849 177.300 -0.046 0.000 1.182 99 P CA 0.945 63.774 63.100 -0.453 0.000 0.761 99 P CB 0.542 31.803 31.700 -0.732 0.000 0.795 100 G N 2.056 110.984 108.800 0.214 0.000 2.231 100 G HA2 -0.221 3.728 3.960 -0.018 0.000 0.206 100 G HA3 -0.221 3.728 3.960 -0.018 0.000 0.206 100 G C 0.703 175.587 174.900 -0.026 0.000 0.996 100 G CA 0.303 45.411 45.100 0.015 0.000 0.645 100 G HN 0.614 nan 8.290 nan 0.000 0.498 101 T N -1.400 113.175 114.554 0.036 0.000 3.163 101 T HA 0.503 4.842 4.350 -0.018 0.000 0.252 101 T C 0.523 175.192 174.700 -0.053 0.000 1.056 101 T CA 0.380 62.440 62.100 -0.067 0.000 0.947 101 T CB 0.054 68.834 68.868 -0.148 0.000 1.016 101 T HN 0.533 nan 8.240 nan 0.000 0.554 102 H N 0.551 119.749 119.070 0.214 0.000 2.573 102 H HA 0.539 5.084 4.556 -0.018 0.000 0.351 102 H C -0.669 174.698 175.328 0.065 0.000 1.163 102 H CA -0.899 55.280 56.048 0.220 0.000 1.205 102 H CB 1.136 31.074 29.762 0.292 0.000 1.605 102 H HN 0.017 nan 8.280 nan 0.000 0.525 103 D N 2.675 123.218 120.400 0.238 0.000 2.435 103 D HA -0.002 4.627 4.640 -0.018 0.000 0.230 103 D C 0.601 176.938 176.300 0.063 0.000 1.215 103 D CA -0.133 53.946 54.000 0.132 0.000 0.947 103 D CB 0.389 41.300 40.800 0.185 0.000 1.048 103 D HN 0.386 nan 8.370 nan 0.000 0.512 104 M N 2.624 122.169 119.600 -0.092 0.000 2.175 104 M HA -0.096 4.373 4.480 -0.018 0.000 0.264 104 M C 1.774 178.023 176.300 -0.086 0.000 1.063 104 M CA 1.006 56.196 55.300 -0.184 0.000 1.119 104 M CB -0.773 31.647 32.600 -0.300 0.000 1.377 104 M HN 0.148 nan 8.290 nan 0.000 0.415 105 K N 0.870 121.248 120.400 -0.036 0.000 2.063 105 K HA -0.022 4.287 4.320 -0.018 0.000 0.208 105 K C 2.000 178.622 176.600 0.036 0.000 1.048 105 K CA 1.016 57.305 56.287 0.002 0.000 0.928 105 K CB -0.726 31.782 32.500 0.013 0.000 0.713 105 K HN 0.282 nan 8.250 nan 0.000 0.442 106 L N -0.014 121.261 121.223 0.087 0.000 2.093 106 L HA -0.145 4.183 4.340 -0.018 0.000 0.208 106 L C 2.009 179.006 176.870 0.211 0.000 1.085 106 L CA 0.901 55.842 54.840 0.168 0.000 0.755 106 L CB -0.190 42.011 42.059 0.238 0.000 0.904 106 L HN 0.204 nan 8.230 nan 0.000 0.435 107 L N -0.072 121.210 121.223 0.098 0.000 2.056 107 L HA -0.233 4.095 4.340 -0.018 0.000 0.207 107 L C 2.464 179.257 176.870 -0.129 0.000 1.078 107 L CA 1.840 56.574 54.840 -0.177 0.000 0.749 107 L CB -0.596 41.172 42.059 -0.485 0.000 0.901 107 L HN 0.315 nan 8.230 nan 0.000 0.433 108 Q N 0.133 119.875 119.800 -0.096 0.000 2.061 108 Q HA -0.258 4.071 4.340 -0.018 0.000 0.204 108 Q C 2.022 178.007 176.000 -0.026 0.000 0.984 108 Q CA 2.416 58.169 55.803 -0.083 0.000 0.846 108 Q CB -0.248 28.455 28.738 -0.058 0.000 0.902 108 Q HN 0.652 nan 8.270 nan 0.000 0.421 109 E N -0.827 119.384 120.200 0.019 0.000 2.058 109 E HA -0.169 4.170 4.350 -0.018 0.000 0.194 109 E C 2.073 178.714 176.600 0.067 0.000 0.997 109 E CA 1.505 57.933 56.400 0.047 0.000 0.801 109 E CB -0.152 29.587 29.700 0.065 0.000 0.746 109 E HN 0.204 nan 8.360 nan 0.000 0.450 110 V N 1.252 121.224 119.914 0.097 0.000 2.287 110 V HA -0.258 3.851 4.120 -0.018 0.000 0.248 110 V C 2.235 178.376 176.094 0.078 0.000 1.053 110 V CA 1.330 63.701 62.300 0.118 0.000 1.027 110 V CB -0.380 31.575 31.823 0.220 0.000 0.646 110 V HN 0.238 nan 8.190 nan 0.000 0.447 111 L N 0.385 121.632 121.223 0.040 0.000 2.042 111 L HA -0.146 4.183 4.340 -0.018 0.000 0.210 111 L C 2.308 179.299 176.870 0.201 0.000 1.076 111 L CA 1.761 56.666 54.840 0.109 0.000 0.749 111 L CB -1.704 40.340 42.059 -0.025 0.000 0.893 111 L HN 0.393 nan 8.230 nan 0.000 0.432 112 N N -0.795 117.960 118.700 0.092 0.000 2.036 112 N HA -0.172 4.557 4.740 -0.018 0.000 0.195 112 N C 1.740 177.326 175.510 0.127 0.000 1.037 112 N CA 2.020 55.126 53.050 0.092 0.000 0.855 112 N CB -0.562 37.950 38.487 0.042 0.000 1.033 112 N HN 0.337 nan 8.380 nan 0.000 0.423 113 T N 2.084 116.699 114.554 0.101 0.000 2.720 113 T HA -0.019 4.320 4.350 -0.018 0.000 0.268 113 T C 2.127 176.878 174.700 0.086 0.000 1.037 113 T CA 0.723 62.875 62.100 0.086 0.000 1.144 113 T CB -0.197 68.716 68.868 0.076 0.000 0.864 113 T HN 0.192 nan 8.240 nan 0.000 0.444 114 I N -0.040 120.586 120.570 0.092 0.000 2.179 114 I HA -0.120 4.039 4.170 -0.018 0.000 0.242 114 I C 1.464 177.545 176.117 -0.060 0.000 1.088 114 I CA 1.440 62.743 61.300 0.005 0.000 1.357 114 I CB -0.314 37.664 38.000 -0.038 0.000 1.051 114 I HN 0.180 nan 8.210 nan 0.000 0.409 115 F N 0.784 120.763 119.950 0.048 0.000 2.769 115 F HA 0.068 4.584 4.527 -0.019 0.000 0.304 115 F C 0.954 176.775 175.800 0.036 0.000 1.158 115 F CA 0.001 58.031 58.000 0.049 0.000 1.398 115 F CB -0.801 38.214 39.000 0.026 0.000 1.094 115 F HN 0.063 nan 8.300 nan 0.000 0.553 124 D N 0.702 121.117 120.400 0.026 0.000 2.360 124 D HA 0.117 4.745 4.640 -0.018 0.000 0.210 124 D C 0.199 176.517 176.300 0.030 0.000 1.047 124 D CA 1.081 55.096 54.000 0.024 0.000 0.854 124 D CB 1.090 41.902 40.800 0.020 0.000 0.936 124 D HN 0.501 nan 8.370 nan 0.000 0.514 125 T N -2.457 112.118 114.554 0.035 0.000 2.868 125 T HA 0.507 4.846 4.350 -0.018 0.000 0.306 125 T C -0.950 173.782 174.700 0.052 0.000 1.224 125 T CA -0.867 61.260 62.100 0.045 0.000 1.012 125 T CB 2.636 71.530 68.868 0.043 0.000 1.221 125 T HN -0.190 nan 8.240 nan 0.000 0.499 126 V N 1.781 121.735 119.914 0.067 0.000 2.628 126 V HA 0.759 4.868 4.120 -0.018 0.000 0.306 126 V C -0.890 175.255 176.094 0.086 0.000 1.045 126 V CA -0.653 61.694 62.300 0.078 0.000 0.905 126 V CB 1.769 33.648 31.823 0.093 0.000 0.997 126 V HN 0.981 nan 8.190 nan 0.000 0.436 127 V N 7.635 127.596 119.914 0.079 0.000 2.394 127 V HA 0.499 4.607 4.120 -0.018 0.000 0.282 127 V C -0.272 175.866 176.094 0.075 0.000 1.031 127 V CA -0.437 61.904 62.300 0.068 0.000 0.881 127 V CB 1.296 33.148 31.823 0.048 0.000 0.982 127 V HN 0.701 nan 8.190 nan 0.000 0.451 128 L N 8.270 129.528 121.223 0.060 0.000 2.334 128 L HA 0.638 4.967 4.340 -0.018 0.000 0.273 128 L C -2.128 174.670 176.870 -0.120 0.000 1.013 128 L CA -1.610 53.231 54.840 0.002 0.000 0.816 128 L CB 2.132 44.259 42.059 0.113 0.000 1.278 128 L HN 0.428 nan 8.230 nan 0.000 0.431 129 P HA 0.220 nan 4.420 nan 0.000 0.274 129 P C -1.186 176.016 177.300 -0.162 0.000 1.246 129 P CA -0.512 62.445 63.100 -0.238 0.000 0.795 129 P CB 1.165 32.672 31.700 -0.322 0.000 1.006 130 K N 0.769 121.153 120.400 -0.027 0.000 2.426 130 K HA 0.412 4.721 4.320 -0.018 0.000 0.251 130 K C -1.115 175.580 176.600 0.158 0.000 0.941 130 K CA -0.731 55.589 56.287 0.055 0.000 0.808 130 K CB 1.876 34.404 32.500 0.046 0.000 1.265 130 K HN 0.495 nan 8.250 nan 0.000 0.432 131 Y N 0.420 120.759 120.300 0.065 0.000 2.549 131 Y HA 0.370 4.911 4.550 -0.015 0.000 0.339 131 Y C -0.779 175.195 175.900 0.123 0.000 1.053 131 Y CA -0.738 57.436 58.100 0.124 0.000 1.105 131 Y CB 1.696 40.283 38.460 0.211 0.000 1.258 131 Y HN 0.500 nan 8.280 nan 0.000 0.478 132 D N 3.052 123.237 120.400 -0.358 0.000 2.421 132 D HA 0.247 4.876 4.640 -0.018 0.000 0.254 132 D C -0.373 175.776 176.300 -0.253 0.000 1.238 132 D CA -0.373 53.519 54.000 -0.180 0.000 0.919 132 D CB 1.190 41.905 40.800 -0.141 0.000 1.152 132 D HN 0.656 nan 8.370 nan 0.000 0.552 133 K N 0.801 121.236 120.400 0.057 0.000 2.365 133 K HA -0.051 4.257 4.320 -0.018 0.000 0.199 133 K C 1.731 178.391 176.600 0.100 0.000 1.045 133 K CA 0.816 57.209 56.287 0.177 0.000 0.962 133 K CB 0.214 32.890 32.500 0.292 0.000 0.759 133 K HN 0.383 nan 8.250 nan 0.000 0.469 134 S N 0.291 116.020 115.700 0.048 0.000 2.453 134 S HA -0.080 4.379 4.470 -0.018 0.000 0.231 134 S C 1.035 175.647 174.600 0.019 0.000 1.005 134 S CA 0.072 58.293 58.200 0.034 0.000 0.949 134 S CB -0.021 63.187 63.200 0.014 0.000 0.774 134 S HN 0.109 nan 8.310 nan 0.000 0.510 135 Q N 0.523 120.327 119.800 0.007 0.000 2.540 135 Q HA 0.293 4.622 4.340 -0.018 0.000 0.256 135 Q C -0.422 175.655 176.000 0.129 0.000 1.084 135 Q CA 0.081 55.892 55.803 0.013 0.000 0.956 135 Q CB -0.493 28.283 28.738 0.063 0.000 1.303 135 Q HN 0.414 nan 8.270 nan 0.000 0.509 136 F N 1.089 120.949 119.950 -0.150 0.000 2.783 136 F HA -0.355 4.170 4.527 -0.004 0.000 0.222 136 F C 0.458 176.230 175.800 -0.047 0.000 1.028 136 F CA 1.344 59.247 58.000 -0.162 0.000 0.862 136 F CB -1.498 37.272 39.000 -0.384 0.000 0.744 136 F HN 0.636 nan 8.300 nan 0.000 0.850 137 K N -1.085 119.354 120.400 0.065 0.000 3.148 137 K HA -0.179 4.130 4.320 -0.018 0.000 0.267 137 K C 1.181 177.838 176.600 0.096 0.000 0.996 137 K CA 0.660 56.987 56.287 0.067 0.000 0.737 137 K CB -1.750 30.793 32.500 0.071 0.000 1.308 137 K HN 1.379 nan 8.250 nan 0.000 0.470 138 G N -0.308 108.553 108.800 0.101 0.000 2.176 138 G HA2 -0.338 3.611 3.960 -0.018 0.000 0.253 138 G HA3 -0.338 3.611 3.960 -0.018 0.000 0.253 138 G C 0.659 175.650 174.900 0.152 0.000 0.979 138 G CA 0.571 45.738 45.100 0.111 0.000 0.641 138 G HN 0.561 nan 8.290 nan 0.000 0.530 139 E N 0.349 120.668 120.200 0.198 0.000 2.216 139 E HA 0.367 4.705 4.350 -0.018 0.000 0.192 139 E C 1.536 178.292 176.600 0.261 0.000 0.988 139 E CA 0.440 56.974 56.400 0.223 0.000 0.834 139 E CB 0.046 29.929 29.700 0.305 0.000 0.772 139 E HN 1.665 nan 8.360 nan 0.000 0.479 140 G N 1.524 110.470 108.800 0.244 0.000 2.758 140 G HA2 -0.135 3.813 3.960 -0.018 0.000 0.686 140 G HA3 -0.135 3.813 3.960 -0.018 0.000 0.686 140 G C -1.050 173.876 174.900 0.042 0.000 1.389 140 G CA -0.144 45.025 45.100 0.114 0.000 0.845 140 G HN 0.178 nan 8.290 nan 0.000 0.572 141 D N -1.115 119.018 120.400 -0.444 0.000 2.653 141 D HA 0.495 5.124 4.640 -0.018 0.000 0.258 141 D C 0.035 176.061 176.300 -0.457 0.000 1.252 141 D CA -0.640 53.240 54.000 -0.201 0.000 0.777 141 D CB 1.363 42.247 40.800 0.140 0.000 1.339 141 D HN 0.681 nan 8.370 nan 0.000 0.422 142 R N 1.020 121.501 120.500 -0.032 0.000 2.490 142 R HA 0.451 4.780 4.340 -0.018 0.000 0.280 142 R C -0.377 175.925 176.300 0.004 0.000 1.077 142 R CA -0.349 55.789 56.100 0.065 0.000 1.065 142 R CB 0.317 30.716 30.300 0.166 0.000 1.003 142 R HN 0.454 nan 8.270 nan 0.000 0.470 143 C N 5.748 125.054 119.300 0.010 0.000 2.676 143 C HA 0.135 4.584 4.460 -0.018 0.000 0.416 143 C C -0.936 174.065 174.990 0.019 0.000 1.299 143 C CA -1.161 57.860 59.018 0.004 0.000 2.048 143 C CB 0.635 28.383 27.740 0.013 0.000 2.713 143 C HN 0.742 nan 8.230 nan 0.000 0.624 144 P HA 0.015 nan 4.420 nan 0.000 0.226 144 P C 0.198 177.509 177.300 0.018 0.000 1.153 144 P CA 1.199 64.310 63.100 0.018 0.000 0.777 144 P CB 0.025 31.731 31.700 0.011 0.000 0.794 145 T N -4.390 110.173 114.554 0.016 0.000 2.991 145 T HA 0.665 5.004 4.350 -0.018 0.000 0.303 145 T C 0.299 175.008 174.700 0.015 0.000 1.015 145 T CA -0.706 61.404 62.100 0.016 0.000 1.007 145 T CB 1.971 70.847 68.868 0.015 0.000 1.034 145 T HN -0.036 nan 8.240 nan 0.000 0.446 146 G N 2.029 110.836 108.800 0.012 0.000 3.137 146 G HA2 0.619 4.568 3.960 -0.018 0.000 0.163 146 G HA3 0.619 4.568 3.960 -0.018 0.000 0.163 146 G C -0.331 174.579 174.900 0.017 0.000 1.602 146 G CA -0.578 44.525 45.100 0.006 0.000 1.067 146 G HN 1.069 nan 8.290 nan 0.000 0.568 147 Q N -1.397 118.415 119.800 0.020 0.000 2.433 147 Q HA 0.712 5.041 4.340 -0.018 0.000 0.279 147 Q C -1.456 174.573 176.000 0.048 0.000 1.105 147 Q CA -0.961 54.863 55.803 0.036 0.000 0.815 147 Q CB 2.448 31.211 28.738 0.042 0.000 1.403 147 Q HN 0.225 nan 8.270 nan 0.000 0.435 148 K N 1.736 122.168 120.400 0.053 0.000 2.345 148 K HA 0.564 4.873 4.320 -0.018 0.000 0.255 148 K C -1.145 175.498 176.600 0.071 0.000 0.934 148 K CA -0.566 55.757 56.287 0.060 0.000 0.801 148 K CB 1.694 34.222 32.500 0.047 0.000 1.137 148 K HN 0.577 nan 8.250 nan 0.000 0.424 149 I N 2.802 123.423 120.570 0.085 0.000 2.474 149 I HA 0.270 4.429 4.170 -0.018 0.000 0.294 149 I C -0.162 175.999 176.117 0.073 0.000 1.005 149 I CA -1.020 60.334 61.300 0.090 0.000 1.113 149 I CB 1.885 39.962 38.000 0.128 0.000 1.289 149 I HN 0.314 nan 8.210 nan 0.000 0.436 150 K N 5.558 125.994 120.400 0.060 0.000 2.368 150 K HA 0.333 4.642 4.320 -0.018 0.000 0.282 150 K C -0.889 175.736 176.600 0.041 0.000 1.035 150 K CA -0.390 55.924 56.287 0.044 0.000 0.973 150 K CB 0.660 33.180 32.500 0.033 0.000 0.957 150 K HN 0.292 nan 8.250 nan 0.000 0.474 151 L N 4.947 126.190 121.223 0.033 0.000 2.325 151 L HA 0.427 4.756 4.340 -0.018 0.000 0.279 151 L C -1.521 175.358 176.870 0.015 0.000 1.054 151 L CA -1.941 52.913 54.840 0.025 0.000 0.804 151 L CB 0.611 42.686 42.059 0.027 0.000 1.200 151 L HN 0.595 nan 8.230 nan 0.000 0.436 152 P HA 0.233 nan 4.420 nan 0.000 0.276 152 P C -0.773 176.529 177.300 0.003 0.000 1.244 152 P CA -0.410 62.690 63.100 0.000 0.000 0.801 152 P CB 1.347 33.045 31.700 -0.003 0.000 1.006 153 V N 2.549 122.455 119.914 -0.012 0.000 2.432 153 V HA 0.070 4.179 4.120 -0.018 0.000 0.275 153 V C 1.186 177.278 176.094 -0.003 0.000 1.043 153 V CA 0.076 62.376 62.300 0.001 0.000 0.925 153 V CB 0.910 32.737 31.823 0.008 0.000 0.985 153 V HN 0.571 nan 8.190 nan 0.000 0.466 154 D N 3.451 123.872 120.400 0.036 0.000 2.201 154 D HA 0.208 4.837 4.640 -0.018 0.000 0.209 154 D C 0.359 176.721 176.300 0.103 0.000 0.961 154 D CA 1.297 55.365 54.000 0.114 0.000 0.861 154 D CB 0.840 41.709 40.800 0.115 0.000 0.997 154 D HN 0.393 nan 8.370 nan 0.000 0.486 155 I N 0.438 121.019 120.570 0.018 0.000 2.499 155 I HA 0.236 4.395 4.170 -0.018 0.000 0.288 155 I C -1.367 174.661 176.117 -0.148 0.000 1.048 155 I CA -0.829 60.423 61.300 -0.080 0.000 1.062 155 I CB 2.549 40.531 38.000 -0.030 0.000 1.238 155 I HN -0.246 nan 8.210 nan 0.000 0.426 156 F N 7.695 127.347 119.950 -0.496 0.000 2.460 156 F HA 0.596 5.112 4.527 -0.019 0.000 0.341 156 F C -0.650 174.872 175.800 -0.462 0.000 1.130 156 F CA -0.561 57.095 58.000 -0.573 0.000 0.962 156 F CB 1.062 39.426 39.000 -1.060 0.000 1.171 156 F HN 0.185 nan 8.300 nan 0.000 0.436 157 I N 7.377 127.567 120.570 -0.633 0.000 2.315 157 I HA 0.318 4.477 4.170 -0.018 0.000 0.291 157 I C -1.104 174.738 176.117 -0.458 0.000 1.006 157 I CA -0.796 60.298 61.300 -0.342 0.000 1.265 157 I CB 1.407 39.290 38.000 -0.195 0.000 1.387 157 I HN 0.415 nan 8.210 nan 0.000 0.475 158 L N 7.595 128.822 121.223 0.007 0.000 2.386 158 L HA 0.590 4.919 4.340 -0.018 0.000 0.271 158 L C -0.840 176.081 176.870 0.086 0.000 0.993 158 L CA -0.113 54.792 54.840 0.107 0.000 0.819 158 L CB 1.891 44.270 42.059 0.535 0.000 1.294 158 L HN 0.681 nan 8.230 nan 0.000 0.414 159 E N 2.764 122.896 120.200 -0.113 0.000 2.331 159 E HA 0.908 5.247 4.350 -0.018 0.000 0.275 159 E C -0.926 175.556 176.600 -0.197 0.000 0.895 159 E CA -0.614 55.728 56.400 -0.097 0.000 0.753 159 E CB 1.844 31.467 29.700 -0.129 0.000 1.216 159 E HN 0.818 nan 8.360 nan 0.000 0.434 160 G N 1.116 109.744 108.800 -0.286 0.000 2.601 160 G HA2 0.273 4.222 3.960 -0.018 0.000 0.291 160 G HA3 0.273 4.222 3.960 -0.018 0.000 0.291 160 G C -0.507 174.137 174.900 -0.426 0.000 1.456 160 G CA -0.508 44.333 45.100 -0.432 0.000 0.804 160 G HN 0.729 nan 8.290 nan 0.000 0.499 161 W N 0.170 121.324 121.300 -0.243 0.000 2.678 161 W HA 0.181 4.830 4.660 -0.019 0.000 0.256 161 W C 0.663 176.996 176.519 -0.311 0.000 1.280 161 W CA 0.767 58.051 57.345 -0.101 0.000 1.345 161 W CB -0.479 29.044 29.460 0.105 0.000 1.118 161 W HN 0.457 nan 8.180 nan 0.000 0.629 162 F N 0.130 119.067 119.950 -1.688 0.000 2.724 162 F HA 0.500 5.016 4.527 -0.019 0.000 0.310 162 F C 0.218 174.760 175.800 -2.097 0.000 1.107 162 F CA -1.274 55.263 58.000 -2.438 0.000 1.218 162 F CB -1.157 36.314 39.000 -2.547 0.000 1.042 162 F HN -0.384 nan 8.300 nan 0.000 0.540 163 L N 2.432 122.530 121.223 -1.876 0.000 2.462 163 L HA 0.398 4.727 4.340 -0.018 0.000 0.272 163 L C 1.319 176.846 176.870 -2.238 0.000 1.166 163 L CA 1.018 54.724 54.840 -1.891 0.000 0.880 163 L CB 0.365 41.710 42.059 -1.190 0.000 1.142 163 L HN 0.703 nan 8.230 nan 0.000 0.473 164 G N 2.399 109.183 108.800 -3.360 0.000 2.259 164 G HA2 -0.240 3.709 3.960 -0.018 0.000 0.217 164 G HA3 -0.240 3.709 3.960 -0.018 0.000 0.217 164 G C 0.128 174.151 174.900 -1.462 0.000 1.001 164 G CA -0.698 42.855 45.100 -2.577 0.000 0.627 164 G HN 0.333 nan 8.290 nan 0.000 0.501 165 F N 2.328 121.476 119.950 -1.336 0.000 2.563 165 F HA 0.438 4.954 4.527 -0.018 0.000 0.363 165 F C 0.754 176.426 175.800 -0.212 0.000 1.123 165 F CA -0.992 56.644 58.000 -0.606 0.000 1.307 165 F CB 0.389 39.024 39.000 -0.609 0.000 1.115 165 F HN -0.003 nan 8.300 nan 0.000 0.592 166 N N 3.969 122.715 118.700 0.078 0.000 2.284 166 N HA 0.326 5.055 4.740 -0.018 0.000 0.300 166 N C -2.794 172.765 175.510 0.082 0.000 1.047 166 N CA -1.480 51.663 53.050 0.154 0.000 0.821 166 N CB 2.196 40.819 38.487 0.226 0.000 1.337 166 N HN 0.154 nan 8.380 nan 0.000 0.482 167 P HA 0.102 nan 4.420 nan 0.000 0.269 167 P C -0.110 177.335 177.300 0.243 0.000 1.209 167 P CA -0.177 63.045 63.100 0.204 0.000 0.776 167 P CB 0.895 32.730 31.700 0.226 0.000 0.876 168 I N 3.525 124.260 120.570 0.276 0.000 2.533 168 I HA 0.032 4.191 4.170 -0.018 0.000 0.284 168 I C 1.763 177.947 176.117 0.112 0.000 1.109 168 I CA 0.156 61.560 61.300 0.173 0.000 1.412 168 I CB 0.015 38.093 38.000 0.129 0.000 1.396 168 I HN 0.398 nan 8.210 nan 0.000 0.543 169 L N 4.156 125.428 121.223 0.081 0.000 2.388 169 L HA 0.183 4.512 4.340 -0.018 0.000 0.209 169 L C 1.012 177.894 176.870 0.019 0.000 1.061 169 L CA 0.347 55.211 54.840 0.041 0.000 0.834 169 L CB 0.069 42.152 42.059 0.041 0.000 1.029 169 L HN 0.610 nan 8.230 nan 0.000 0.473 170 Q N 0.056 119.872 119.800 0.026 0.000 2.345 170 Q HA 0.345 4.674 4.340 -0.018 0.000 0.268 170 Q C 0.228 176.237 176.000 0.014 0.000 1.054 170 Q CA 0.110 55.922 55.803 0.014 0.000 0.835 170 Q CB 2.057 30.803 28.738 0.013 0.000 1.339 170 Q HN 0.274 nan 8.270 nan 0.000 0.447 171 G N 3.688 112.492 108.800 0.007 0.000 2.341 171 G HA2 -0.252 3.697 3.960 -0.018 0.000 0.292 171 G HA3 -0.252 3.697 3.960 -0.018 0.000 0.292 171 G C 0.562 175.466 174.900 0.008 0.000 1.021 171 G CA 0.784 45.888 45.100 0.006 0.000 0.905 171 G HN 0.837 nan 8.290 nan 0.000 0.508 172 I N -3.753 116.823 120.570 0.011 0.000 3.164 172 I HA 0.115 4.274 4.170 -0.018 0.000 0.278 172 I C 1.448 177.570 176.117 0.008 0.000 1.320 172 I CA 1.696 63.004 61.300 0.014 0.000 1.422 172 I CB -0.089 37.924 38.000 0.022 0.000 1.066 172 I HN 0.305 nan 8.210 nan 0.000 0.503 173 E N 0.739 120.941 120.200 0.005 0.000 2.481 173 E HA 0.056 4.395 4.350 -0.018 0.000 0.198 173 E C 0.805 177.405 176.600 -0.000 0.000 1.027 173 E CA 0.003 56.405 56.400 0.002 0.000 0.900 173 E CB 0.244 29.945 29.700 0.002 0.000 0.993 173 E HN 0.563 nan 8.360 nan 0.000 0.482 174 N N 0.273 118.972 118.700 -0.001 0.000 2.348 174 N HA -0.031 4.697 4.740 -0.018 0.000 0.183 174 N C 0.143 175.649 175.510 -0.006 0.000 1.094 174 N CA 0.032 53.081 53.050 -0.003 0.000 0.885 174 N CB 0.345 38.831 38.487 -0.002 0.000 1.065 174 N HN -0.047 nan 8.380 nan 0.000 0.472 175 N N 1.852 120.547 118.700 -0.007 0.000 2.405 175 N HA -0.026 4.703 4.740 -0.018 0.000 0.260 175 N C -0.137 175.361 175.510 -0.020 0.000 1.152 175 N CA 0.237 53.278 53.050 -0.016 0.000 0.948 175 N CB 0.611 39.085 38.487 -0.021 0.000 1.111 175 N HN 0.110 nan 8.380 nan 0.000 0.485 176 D N 4.020 124.408 120.400 -0.020 0.000 2.144 176 D HA -0.167 4.462 4.640 -0.018 0.000 0.199 176 D C 1.731 178.015 176.300 -0.027 0.000 0.984 176 D CA 1.033 55.022 54.000 -0.019 0.000 0.834 176 D CB 0.379 41.169 40.800 -0.016 0.000 0.955 176 D HN 0.568 nan 8.370 nan 0.000 0.465 177 L N 0.110 121.308 121.223 -0.041 0.000 2.141 177 L HA -0.074 4.255 4.340 -0.018 0.000 0.209 177 L C 1.114 177.943 176.870 -0.067 0.000 1.094 177 L CA 0.108 54.912 54.840 -0.059 0.000 0.763 177 L CB -0.099 41.907 42.059 -0.090 0.000 0.908 177 L HN 0.019 nan 8.230 nan 0.000 0.437 178 L N 0.460 121.648 121.223 -0.059 0.000 2.375 178 L HA 0.297 4.626 4.340 -0.018 0.000 0.276 178 L C -0.073 176.787 176.870 -0.016 0.000 1.162 178 L CA 0.734 55.549 54.840 -0.042 0.000 0.991 178 L CB -0.072 41.969 42.059 -0.030 0.000 1.315 178 L HN -0.087 nan 8.230 nan 0.000 0.431 179 T N 1.411 115.957 114.554 -0.013 0.000 2.754 179 T HA 0.678 5.017 4.350 -0.018 0.000 0.296 179 T C 0.590 175.292 174.700 0.003 0.000 1.205 179 T CA 0.194 62.293 62.100 -0.002 0.000 1.009 179 T CB 0.804 69.669 68.868 -0.005 0.000 1.368 179 T HN 0.891 nan 8.240 nan 0.000 0.509 180 G N 1.810 110.615 108.800 0.009 0.000 2.672 180 G HA2 -0.314 3.635 3.960 -0.018 0.000 0.324 180 G HA3 -0.314 3.635 3.960 -0.018 0.000 0.324 180 G C 0.573 175.485 174.900 0.021 0.000 1.286 180 G CA 1.157 46.264 45.100 0.013 0.000 1.004 180 G HN 0.805 nan 8.290 nan 0.000 0.548 181 D N 0.215 120.623 120.400 0.014 0.000 2.263 181 D HA -0.029 4.600 4.640 -0.018 0.000 0.208 181 D C 2.564 178.869 176.300 0.008 0.000 0.971 181 D CA 1.103 55.112 54.000 0.015 0.000 0.867 181 D CB -0.144 40.651 40.800 -0.008 0.000 0.929 181 D HN 0.230 nan 8.370 nan 0.000 0.492 182 M N 0.294 119.896 119.600 0.004 0.000 2.394 182 M HA -0.056 4.413 4.480 -0.018 0.000 0.264 182 M C 2.128 178.454 176.300 0.042 0.000 1.073 182 M CA 0.305 55.611 55.300 0.011 0.000 1.111 182 M CB -0.500 32.094 32.600 -0.010 0.000 1.401 182 M HN -0.102 nan 8.290 nan 0.000 0.448 183 V N 0.756 120.697 119.914 0.044 0.000 2.287 183 V HA -0.290 3.819 4.120 -0.018 0.000 0.248 183 V C 1.976 178.121 176.094 0.085 0.000 1.053 183 V CA 1.917 64.254 62.300 0.062 0.000 1.027 183 V CB -0.614 31.242 31.823 0.056 0.000 0.646 183 V HN 0.390 nan 8.190 nan 0.000 0.447 184 D N -0.215 120.239 120.400 0.090 0.000 2.149 184 D HA -0.098 4.531 4.640 -0.018 0.000 0.201 184 D C 2.210 178.528 176.300 0.030 0.000 0.972 184 D CA 1.225 55.284 54.000 0.098 0.000 0.835 184 D CB -0.118 40.765 40.800 0.138 0.000 0.966 184 D HN 0.342 nan 8.370 nan 0.000 0.476 185 V N 1.783 121.700 119.914 0.005 0.000 2.287 185 V HA -0.294 3.815 4.120 -0.018 0.000 0.248 185 V C 2.289 178.432 176.094 0.082 0.000 1.053 185 V CA 1.939 64.237 62.300 -0.004 0.000 1.027 185 V CB -0.737 31.084 31.823 -0.004 0.000 0.646 185 V HN 0.149 nan 8.190 nan 0.000 0.447 186 N N 0.550 119.341 118.700 0.152 0.000 2.104 186 N HA -0.186 4.543 4.740 -0.018 0.000 0.190 186 N C 1.684 177.308 175.510 0.190 0.000 1.024 186 N CA 1.790 54.977 53.050 0.228 0.000 0.853 186 N CB -0.329 38.296 38.487 0.230 0.000 1.008 186 N HN 0.445 nan 8.380 nan 0.000 0.424 187 A N 0.445 123.364 122.820 0.164 0.000 1.898 187 A HA -0.087 4.222 4.320 -0.018 0.000 0.216 187 A C 2.090 179.866 177.584 0.319 0.000 1.181 187 A CA 1.130 53.283 52.037 0.195 0.000 0.620 187 A CB -0.366 18.733 19.000 0.165 0.000 0.819 187 A HN 0.176 nan 8.150 nan 0.000 0.442 188 K N -0.516 120.028 120.400 0.240 0.000 2.097 188 K HA -0.083 4.226 4.320 -0.018 0.000 0.205 188 K C 1.818 178.669 176.600 0.418 0.000 1.050 188 K CA 1.082 57.532 56.287 0.270 0.000 0.938 188 K CB -0.827 31.714 32.500 0.068 0.000 0.718 188 K HN 0.447 nan 8.250 nan 0.000 0.442 189 L N 0.979 122.356 121.223 0.256 0.000 2.187 189 L HA -0.149 4.180 4.340 -0.018 0.000 0.213 189 L C 2.085 179.132 176.870 0.295 0.000 1.100 189 L CA 1.292 56.245 54.840 0.188 0.000 0.765 189 L CB -0.672 41.355 42.059 -0.054 0.000 0.904 189 L HN 0.056 nan 8.230 nan 0.000 0.437 190 F N -0.159 119.886 119.950 0.159 0.000 2.091 190 F HA -0.313 4.203 4.527 -0.019 0.000 0.299 190 F C 1.998 177.754 175.800 -0.072 0.000 1.103 190 F CA 1.860 59.862 58.000 0.004 0.000 1.228 190 F CB -0.673 38.279 39.000 -0.079 0.000 0.984 190 F HN 0.127 nan 8.300 nan 0.000 0.477 191 F N -0.826 119.020 119.950 -0.172 0.000 2.202 191 F HA -0.238 4.279 4.527 -0.017 0.000 0.301 191 F C 2.069 177.533 175.800 -0.561 0.000 1.082 191 F CA 1.581 59.342 58.000 -0.399 0.000 1.313 191 F CB -1.274 37.547 39.000 -0.299 0.000 1.024 191 F HN 0.044 nan 8.300 nan 0.000 0.495 192 Y N -1.308 118.806 120.300 -0.311 0.000 2.176 192 Y HA -0.139 4.400 4.550 -0.019 0.000 0.291 192 Y C 2.771 177.957 175.900 -1.190 0.000 1.122 192 Y CA 1.247 59.000 58.100 -0.579 0.000 1.128 192 Y CB -1.333 36.934 38.460 -0.323 0.000 1.005 192 Y HN -0.022 nan 8.280 nan 0.000 0.509 193 S N 0.045 115.132 115.700 -1.023 0.000 2.359 193 S HA -0.278 4.181 4.470 -0.018 0.000 0.224 193 S C 1.893 175.830 174.600 -1.105 0.000 1.035 193 S CA 2.061 59.386 58.200 -1.457 0.000 1.018 193 S CB -0.630 62.224 63.200 -0.577 0.000 0.876 193 S HN 0.560 nan 8.310 nan 0.000 0.448 194 D N -0.089 119.724 120.400 -0.978 0.000 2.117 194 D HA -0.083 4.546 4.640 -0.018 0.000 0.197 194 D C 1.835 177.740 176.300 -0.659 0.000 0.987 194 D CA 0.973 54.455 54.000 -0.863 0.000 0.829 194 D CB -0.251 39.815 40.800 -1.224 0.000 0.961 194 D HN 0.359 nan 8.370 nan 0.000 0.460 195 L N -0.538 120.288 121.223 -0.662 0.000 2.240 195 L HA 0.179 4.508 4.340 -0.018 0.000 0.211 195 L C 1.268 177.811 176.870 -0.545 0.000 1.106 195 L CA 1.136 55.657 54.840 -0.531 0.000 0.793 195 L CB 0.039 41.818 42.059 -0.467 0.000 0.927 195 L HN 0.166 nan 8.230 nan 0.000 0.446 196 L N -3.169 117.634 121.223 -0.699 0.000 3.468 196 L HA 0.079 4.408 4.340 -0.018 0.000 0.181 196 L C 1.741 178.357 176.870 -0.423 0.000 1.344 196 L CA 0.382 54.879 54.840 -0.571 0.000 1.236 196 L CB -1.030 40.666 42.059 -0.605 0.000 1.635 196 L HN 0.254 nan 8.230 nan 0.000 0.759 197 W N 0.092 121.171 121.300 -0.368 0.000 2.721 197 W HA 0.065 4.714 4.660 -0.019 0.000 0.245 197 W C 1.519 177.949 176.519 -0.149 0.000 1.276 197 W CA 0.007 57.207 57.345 -0.241 0.000 1.342 197 W CB -0.397 28.847 29.460 -0.360 0.000 1.135 197 W HN -0.002 nan 8.180 nan 0.000 0.654 198 R N 0.719 121.018 120.500 -0.335 0.000 2.476 198 R HA 0.118 4.447 4.340 -0.018 0.000 0.276 198 R C -0.466 175.693 176.300 -0.235 0.000 0.941 198 R CA -0.165 55.810 56.100 -0.208 0.000 1.088 198 R CB -0.739 29.404 30.300 -0.262 0.000 1.216 198 R HN 0.396 nan 8.270 nan 0.000 0.533 199 N N 3.356 121.880 118.700 -0.293 0.000 2.411 199 N HA 0.052 4.781 4.740 -0.018 0.000 0.259 199 N C -1.397 173.991 175.510 -0.203 0.000 1.103 199 N CA -1.307 51.569 53.050 -0.290 0.000 0.954 199 N CB 1.306 39.562 38.487 -0.385 0.000 1.085 199 N HN -0.137 nan 8.380 nan 0.000 0.485 200 P HA -0.192 nan 4.420 nan 0.000 0.219 200 P C 0.632 177.873 177.300 -0.097 0.000 1.146 200 P CA 1.302 64.342 63.100 -0.099 0.000 0.808 200 P CB 0.254 31.904 31.700 -0.083 0.000 0.779 201 E N -0.493 119.600 120.200 -0.178 0.000 2.435 201 E HA 0.046 4.385 4.350 -0.018 0.000 0.195 201 E C 0.651 177.171 176.600 -0.133 0.000 1.029 201 E CA -0.104 56.190 56.400 -0.177 0.000 0.865 201 E CB -0.139 29.351 29.700 -0.351 0.000 0.833 201 E HN 0.247 nan 8.360 nan 0.000 0.510 202 I N 2.682 123.140 120.570 -0.187 0.000 2.312 202 I HA 0.124 4.282 4.170 -0.018 0.000 0.291 202 I C -0.208 175.889 176.117 -0.033 0.000 1.031 202 I CA -0.467 60.749 61.300 -0.140 0.000 1.293 202 I CB 0.881 38.681 38.000 -0.333 0.000 1.403 202 I HN -0.143 nan 8.210 nan 0.000 0.484 203 K N 5.600 126.009 120.400 0.016 0.000 2.213 203 K HA 0.579 4.888 4.320 -0.018 0.000 0.270 203 K C -0.471 176.013 176.600 -0.192 0.000 1.002 203 K CA -0.328 55.914 56.287 -0.075 0.000 0.868 203 K CB 1.905 34.347 32.500 -0.097 0.000 1.093 203 K HN 0.751 nan 8.250 nan 0.000 0.454 204 S N 2.049 117.645 115.700 -0.173 0.000 2.625 204 S HA 0.633 5.092 4.470 -0.018 0.000 0.271 204 S C -0.923 173.587 174.600 -0.150 0.000 1.161 204 S CA -1.039 57.035 58.200 -0.210 0.000 0.820 204 S CB 1.152 64.238 63.200 -0.189 0.000 1.137 204 S HN 0.335 nan 8.310 nan 0.000 0.470 205 L N 0.869 121.994 121.223 -0.163 0.000 2.346 205 L HA 0.817 5.146 4.340 -0.018 0.000 0.274 205 L C 0.394 177.262 176.870 -0.004 0.000 1.007 205 L CA -0.725 54.085 54.840 -0.050 0.000 0.818 205 L CB 2.131 44.139 42.059 -0.084 0.000 1.284 205 L HN 1.023 nan 8.230 nan 0.000 0.424 206 G N 3.262 112.083 108.800 0.034 0.000 2.452 206 G HA2 0.692 4.641 3.960 -0.018 0.000 0.324 206 G HA3 0.692 4.641 3.960 -0.018 0.000 0.324 206 G C -0.935 173.830 174.900 -0.225 0.000 1.214 206 G CA -0.363 44.714 45.100 -0.038 0.000 0.947 206 G HN 0.286 nan 8.290 nan 0.000 0.478 207 I N 2.426 122.807 120.570 -0.314 0.000 2.411 207 I HA 0.305 4.464 4.170 -0.018 0.000 0.284 207 I C -0.454 175.605 176.117 -0.095 0.000 1.012 207 I CA -0.893 60.198 61.300 -0.348 0.000 1.119 207 I CB 1.153 38.738 38.000 -0.693 0.000 1.261 207 I HN 0.033 nan 8.210 nan 0.000 0.448 208 V N 6.661 126.569 119.914 -0.009 0.000 2.417 208 V HA 0.459 4.568 4.120 -0.018 0.000 0.291 208 V C -0.572 175.703 176.094 0.302 0.000 1.024 208 V CA -0.527 61.841 62.300 0.114 0.000 0.861 208 V CB 2.028 33.787 31.823 -0.107 0.000 0.985 208 V HN 0.309 nan 8.190 nan 0.000 0.436 209 F N 2.715 122.682 119.950 0.029 0.000 2.411 209 F HA 0.696 5.212 4.527 -0.018 0.000 0.352 209 F C 0.505 176.355 175.800 0.084 0.000 1.123 209 F CA -0.408 57.615 58.000 0.037 0.000 1.044 209 F CB 1.934 40.986 39.000 0.088 0.000 1.135 209 F HN 0.459 nan 8.300 nan 0.000 0.461 210 T N 1.632 116.278 114.554 0.154 0.000 2.887 210 T HA 0.675 5.014 4.350 -0.018 0.000 0.292 210 T C -0.743 174.056 174.700 0.165 0.000 1.087 210 T CA -0.290 61.906 62.100 0.161 0.000 1.009 210 T CB 1.926 70.844 68.868 0.084 0.000 1.203 210 T HN 0.666 nan 8.240 nan 0.000 0.518 211 T N -0.420 114.262 114.554 0.214 0.000 2.887 211 T HA 0.420 4.759 4.350 -0.018 0.000 0.292 211 T C 0.231 175.079 174.700 0.247 0.000 1.087 211 T CA -0.134 62.139 62.100 0.289 0.000 1.009 211 T CB 1.300 70.347 68.868 0.299 0.000 1.203 211 T HN 0.735 nan 8.240 nan 0.000 0.518 212 D N 1.264 121.793 120.400 0.215 0.000 2.224 212 D HA 0.056 4.685 4.640 -0.018 0.000 0.205 212 D C 0.472 176.754 176.300 -0.031 0.000 0.965 212 D CA 0.700 54.694 54.000 -0.010 0.000 0.852 212 D CB 0.003 40.668 40.800 -0.225 0.000 0.947 212 D HN 0.346 nan 8.370 nan 0.000 0.494 213 N N -0.959 117.721 118.700 -0.033 0.000 2.454 213 N HA 0.165 4.894 4.740 -0.018 0.000 0.291 213 N C -0.430 175.005 175.510 -0.124 0.000 1.079 213 N CA -0.676 52.331 53.050 -0.073 0.000 0.893 213 N CB 1.377 39.811 38.487 -0.088 0.000 1.512 213 N HN -0.078 nan 8.380 nan 0.000 0.497 214 I N 2.724 123.232 120.570 -0.103 0.000 2.614 214 I HA 0.020 4.179 4.170 -0.018 0.000 0.258 214 I C 0.987 176.990 176.117 -0.190 0.000 1.189 214 I CA 0.969 62.169 61.300 -0.166 0.000 1.462 214 I CB -0.268 37.661 38.000 -0.117 0.000 1.092 214 I HN 0.585 nan 8.210 nan 0.000 0.442 215 N N 0.664 119.306 118.700 -0.096 0.000 2.571 215 N HA -0.055 4.674 4.740 -0.018 0.000 0.189 215 N C 1.187 176.608 175.510 -0.149 0.000 1.154 215 N CA 0.466 53.532 53.050 0.027 0.000 0.907 215 N CB -0.550 37.967 38.487 0.050 0.000 0.977 215 N HN 0.598 nan 8.380 nan 0.000 0.449 216 N N 0.019 118.461 118.700 -0.430 0.000 2.309 216 N HA -0.077 4.651 4.740 -0.018 0.000 0.182 216 N C 1.558 176.380 175.510 -1.147 0.000 1.018 216 N CA 0.359 52.883 53.050 -0.878 0.000 0.876 216 N CB 0.260 38.018 38.487 -1.215 0.000 0.972 216 N HN -0.017 nan 8.380 nan 0.000 0.434 217 V N 0.690 120.168 119.914 -0.728 0.000 2.332 217 V HA -0.272 3.837 4.120 -0.018 0.000 0.248 217 V C 1.549 177.493 176.094 -0.251 0.000 1.055 217 V CA 1.648 63.719 62.300 -0.382 0.000 1.038 217 V CB -0.757 30.871 31.823 -0.325 0.000 0.651 217 V HN 0.318 nan 8.190 nan 0.000 0.450 218 Y N 1.157 121.317 120.300 -0.233 0.000 2.114 218 Y HA -0.144 4.395 4.550 -0.019 0.000 0.284 218 Y C 2.615 178.414 175.900 -0.168 0.000 1.143 218 Y CA 1.763 59.732 58.100 -0.218 0.000 1.135 218 Y CB -1.196 37.086 38.460 -0.297 0.000 0.980 218 Y HN 0.269 nan 8.280 nan 0.000 0.499 219 G N -0.200 108.576 108.800 -0.039 0.000 2.491 219 G HA2 -0.264 3.685 3.960 -0.018 0.000 0.218 219 G HA3 -0.264 3.685 3.960 -0.018 0.000 0.218 219 G C 1.234 176.170 174.900 0.061 0.000 1.180 219 G CA 1.142 46.214 45.100 -0.047 0.000 0.774 219 G HN 0.383 nan 8.290 nan 0.000 0.562 220 W N 0.565 121.863 121.300 -0.003 0.000 2.342 220 W HA 0.015 4.663 4.660 -0.019 0.000 0.297 220 W C 2.635 179.126 176.519 -0.047 0.000 1.213 220 W CA 1.009 58.343 57.345 -0.019 0.000 1.251 220 W CB -0.736 28.718 29.460 -0.010 0.000 1.136 220 W HN 0.190 nan 8.180 nan 0.000 0.526 221 R N 0.348 120.943 120.500 0.158 0.000 2.161 221 R HA 0.043 4.372 4.340 -0.018 0.000 0.213 221 R C 2.214 178.490 176.300 -0.040 0.000 1.055 221 R CA 0.901 57.027 56.100 0.044 0.000 0.996 221 R CB -0.975 29.341 30.300 0.027 0.000 0.901 221 R HN 0.168 nan 8.270 nan 0.000 0.456 222 L N 0.296 121.479 121.223 -0.065 0.000 2.093 222 L HA -0.146 4.183 4.340 -0.018 0.000 0.208 222 L C 2.652 179.262 176.870 -0.433 0.000 1.085 222 L CA 1.731 56.420 54.840 -0.252 0.000 0.755 222 L CB -0.463 41.491 42.059 -0.176 0.000 0.904 222 L HN 0.373 nan 8.230 nan 0.000 0.435 223 Q N 0.056 119.763 119.800 -0.154 0.000 1.993 223 Q HA -0.305 4.024 4.340 -0.018 0.000 0.202 223 Q C 2.226 178.210 176.000 -0.027 0.000 0.984 223 Q CA 1.992 57.763 55.803 -0.053 0.000 0.837 223 Q CB -0.191 28.586 28.738 0.066 0.000 0.902 223 Q HN 0.483 nan 8.270 nan 0.000 0.423 224 Q N -0.052 119.740 119.800 -0.015 0.000 2.077 224 Q HA -0.273 4.056 4.340 -0.018 0.000 0.206 224 Q C 1.855 177.848 176.000 -0.012 0.000 0.989 224 Q CA 2.088 57.885 55.803 -0.010 0.000 0.853 224 Q CB -0.035 28.693 28.738 -0.016 0.000 0.907 224 Q HN 0.345 nan 8.270 nan 0.000 0.418 225 E N -0.684 119.489 120.200 -0.044 0.000 2.106 225 E HA -0.156 4.183 4.350 -0.018 0.000 0.192 225 E C 1.547 178.207 176.600 0.101 0.000 0.984 225 E CA 1.446 57.842 56.400 -0.007 0.000 0.806 225 E CB -0.077 29.602 29.700 -0.034 0.000 0.750 225 E HN 0.566 nan 8.360 nan 0.000 0.458 226 H N -0.423 118.663 119.070 0.026 0.000 2.387 226 H HA -0.053 4.492 4.556 -0.019 0.000 0.299 226 H C 1.728 177.067 175.328 0.019 0.000 1.090 226 H CA 1.153 57.217 56.048 0.027 0.000 1.332 226 H CB 0.247 30.031 29.762 0.036 0.000 1.386 226 H HN 0.285 nan 8.280 nan 0.000 0.516 227 E N 0.582 120.868 120.200 0.142 0.000 2.106 227 E HA -0.142 4.197 4.350 -0.018 0.000 0.192 227 E C 2.101 178.732 176.600 0.052 0.000 0.984 227 E CA 0.630 57.076 56.400 0.077 0.000 0.806 227 E CB -0.004 29.727 29.700 0.050 0.000 0.750 227 E HN 0.243 nan 8.360 nan 0.000 0.458 228 L N 1.420 122.671 121.223 0.047 0.000 2.017 228 L HA -0.143 4.186 4.340 -0.018 0.000 0.208 228 L C 2.081 178.972 176.870 0.035 0.000 1.073 228 L CA 1.543 56.402 54.840 0.031 0.000 0.745 228 L CB -0.240 41.830 42.059 0.020 0.000 0.894 228 L HN 0.084 nan 8.230 nan 0.000 0.432 229 I N -0.421 120.180 120.570 0.051 0.000 2.179 229 I HA -0.298 3.861 4.170 -0.018 0.000 0.242 229 I C 2.547 178.680 176.117 0.028 0.000 1.088 229 I CA 1.529 62.854 61.300 0.042 0.000 1.357 229 I CB -0.656 37.378 38.000 0.057 0.000 1.051 229 I HN 0.492 nan 8.210 nan 0.000 0.409 230 S N 0.507 116.226 115.700 0.031 0.000 2.469 230 S HA -0.138 4.320 4.470 -0.018 0.000 0.238 230 S C 1.776 176.386 174.600 0.016 0.000 0.998 230 S CA 0.881 59.092 58.200 0.018 0.000 0.957 230 S CB -0.248 62.964 63.200 0.020 0.000 0.764 230 S HN 0.460 nan 8.310 nan 0.000 0.514 231 K N 0.448 120.859 120.400 0.019 0.000 2.214 231 K HA 0.191 4.500 4.320 -0.018 0.000 0.201 231 K C 1.484 178.092 176.600 0.012 0.000 1.049 231 K CA 1.101 57.396 56.287 0.014 0.000 0.978 231 K CB 0.369 32.878 32.500 0.014 0.000 0.842 231 K HN 0.438 nan 8.250 nan 0.000 0.474 232 V N -3.517 116.406 119.914 0.014 0.000 3.252 232 V HA 0.427 4.536 4.120 -0.018 0.000 0.320 232 V C 0.542 176.643 176.094 0.013 0.000 1.459 232 V CA 0.020 62.327 62.300 0.012 0.000 1.095 232 V CB 0.187 32.017 31.823 0.011 0.000 0.997 232 V HN 0.336 nan 8.190 nan 0.000 0.469 233 G N 1.172 109.980 108.800 0.014 0.000 2.305 233 G HA2 -0.276 3.673 3.960 -0.018 0.000 0.287 233 G HA3 -0.276 3.673 3.960 -0.018 0.000 0.287 233 G C -0.032 174.879 174.900 0.018 0.000 1.036 233 G CA 1.119 46.228 45.100 0.015 0.000 0.887 233 G HN 0.726 nan 8.290 nan 0.000 0.505 234 K N -1.068 119.344 120.400 0.021 0.000 2.525 234 K HA 0.700 5.008 4.320 -0.018 0.000 0.254 234 K C 0.168 176.783 176.600 0.024 0.000 0.934 234 K CA -0.254 56.046 56.287 0.022 0.000 0.802 234 K CB 2.309 34.819 32.500 0.018 0.000 1.295 234 K HN 1.109 nan 8.250 nan 0.000 0.433 235 G N 1.408 110.224 108.800 0.026 0.000 2.341 235 G HA2 0.164 4.113 3.960 -0.018 0.000 0.293 235 G HA3 0.164 4.113 3.960 -0.018 0.000 0.293 235 G C -1.436 173.483 174.900 0.031 0.000 1.298 235 G CA -1.112 44.001 45.100 0.022 0.000 0.868 235 G HN 0.345 nan 8.290 nan 0.000 0.540 236 M N 1.328 120.943 119.600 0.024 0.000 2.255 236 M HA 0.414 4.883 4.480 -0.018 0.000 0.336 236 M C 1.324 177.671 176.300 0.079 0.000 1.135 236 M CA -0.369 54.958 55.300 0.045 0.000 1.145 236 M CB 1.301 33.919 32.600 0.031 0.000 1.473 236 M HN 0.795 nan 8.290 nan 0.000 0.462 237 T N -2.488 112.119 114.554 0.088 0.000 2.828 237 T HA 0.115 4.454 4.350 -0.018 0.000 0.290 237 T C 0.648 175.431 174.700 0.137 0.000 1.019 237 T CA -0.870 61.291 62.100 0.102 0.000 1.031 237 T CB 0.659 69.574 68.868 0.079 0.000 1.001 237 T HN 0.595 nan 8.240 nan 0.000 0.531 238 D N 0.239 120.737 120.400 0.163 0.000 2.158 238 D HA -0.158 4.471 4.640 -0.018 0.000 0.197 238 D C 1.769 178.207 176.300 0.229 0.000 0.995 238 D CA 1.617 55.744 54.000 0.212 0.000 0.846 238 D CB -0.248 40.672 40.800 0.201 0.000 0.941 238 D HN 0.905 nan 8.370 nan 0.000 0.456 239 E N 0.571 120.851 120.200 0.134 0.000 2.085 239 E HA -0.217 4.122 4.350 -0.018 0.000 0.194 239 E C 1.958 178.666 176.600 0.180 0.000 0.994 239 E CA 1.038 57.505 56.400 0.111 0.000 0.801 239 E CB 0.109 29.844 29.700 0.059 0.000 0.743 239 E HN 0.347 nan 8.360 nan 0.000 0.453 240 Q N -0.201 119.695 119.800 0.161 0.000 2.123 240 Q HA -0.099 4.230 4.340 -0.018 0.000 0.199 240 Q C 2.368 178.504 176.000 0.226 0.000 0.966 240 Q CA 1.316 57.221 55.803 0.169 0.000 0.845 240 Q CB 0.162 28.975 28.738 0.125 0.000 0.907 240 Q HN 0.225 nan 8.270 nan 0.000 0.439 241 V N 0.439 120.483 119.914 0.216 0.000 2.407 241 V HA -0.262 3.847 4.120 -0.018 0.000 0.248 241 V C 1.716 177.984 176.094 0.290 0.000 1.055 241 V CA 2.036 64.464 62.300 0.213 0.000 1.049 241 V CB -0.578 31.328 31.823 0.139 0.000 0.662 241 V HN 0.355 nan 8.190 nan 0.000 0.455 242 H N 0.120 119.338 119.070 0.247 0.000 2.357 242 H HA 0.012 4.557 4.556 -0.019 0.000 0.301 242 H C 2.250 177.751 175.328 0.289 0.000 1.082 242 H CA 1.643 57.886 56.048 0.325 0.000 1.342 242 H CB -0.338 29.537 29.762 0.188 0.000 1.389 242 H HN 0.419 nan 8.280 nan 0.000 0.511 243 A N 0.064 123.079 122.820 0.325 0.000 1.933 243 A HA -0.167 4.142 4.320 -0.018 0.000 0.218 243 A C 2.164 179.867 177.584 0.200 0.000 1.175 243 A CA 1.367 53.537 52.037 0.222 0.000 0.628 243 A CB -0.925 18.181 19.000 0.177 0.000 0.814 243 A HN 0.463 nan 8.150 nan 0.000 0.444 244 F N 0.815 120.833 119.950 0.113 0.000 2.051 244 F HA -0.159 4.357 4.527 -0.018 0.000 0.296 244 F C 2.243 178.121 175.800 0.130 0.000 1.122 244 F CA 2.184 60.247 58.000 0.105 0.000 1.201 244 F CB -0.406 38.645 39.000 0.085 0.000 0.978 244 F HN 0.020 nan 8.300 nan 0.000 0.472 245 V N 0.565 120.561 119.914 0.136 0.000 2.407 245 V HA -0.295 3.814 4.120 -0.018 0.000 0.248 245 V C 1.961 178.005 176.094 -0.085 0.000 1.055 245 V CA 2.100 64.342 62.300 -0.098 0.000 1.049 245 V CB -0.846 30.712 31.823 -0.440 0.000 0.662 245 V HN 0.296 nan 8.190 nan 0.000 0.455 246 D N 0.019 120.449 120.400 0.051 0.000 2.228 246 D HA -0.165 4.464 4.640 -0.018 0.000 0.203 246 D C 2.365 178.648 176.300 -0.029 0.000 0.988 246 D CA 1.036 55.092 54.000 0.092 0.000 0.864 246 D CB -0.252 40.640 40.800 0.153 0.000 0.928 246 D HN 0.395 nan 8.370 nan 0.000 0.469 247 R N -0.976 119.438 120.500 -0.142 0.000 2.148 247 R HA -0.089 4.240 4.340 -0.018 0.000 0.227 247 R C 1.627 177.642 176.300 -0.475 0.000 1.103 247 R CA 0.858 56.756 56.100 -0.335 0.000 0.983 247 R CB -0.057 29.922 30.300 -0.536 0.000 0.874 247 R HN 0.353 nan 8.270 nan 0.000 0.451 248 Y N -1.499 118.588 120.300 -0.354 0.000 2.503 248 Y HA 0.077 4.615 4.550 -0.019 0.000 0.277 248 Y C 2.130 177.878 175.900 -0.254 0.000 1.102 248 Y CA -0.031 57.801 58.100 -0.445 0.000 1.261 248 Y CB 0.107 38.131 38.460 -0.726 0.000 1.096 248 Y HN -0.114 nan 8.280 nan 0.000 0.546 249 M N 0.357 120.011 119.600 0.090 0.000 2.106 249 M HA -0.160 4.309 4.480 -0.018 0.000 0.259 249 M C -0.811 175.569 176.300 0.134 0.000 1.068 249 M CA 1.861 57.283 55.300 0.204 0.000 1.100 249 M CB -2.068 30.632 32.600 0.166 0.000 1.351 249 M HN 0.098 nan 8.290 nan 0.000 0.404 250 P HA -0.073 nan 4.420 nan 0.000 0.215 250 P C 1.675 178.964 177.300 -0.019 0.000 1.153 250 P CA 1.409 64.509 63.100 0.000 0.000 0.853 250 P CB -0.054 31.628 31.700 -0.030 0.000 0.788 251 S N -1.746 113.969 115.700 0.025 0.000 2.359 251 S HA -0.202 4.257 4.470 -0.018 0.000 0.224 251 S C 1.823 176.506 174.600 0.139 0.000 1.035 251 S CA 1.310 59.598 58.200 0.147 0.000 1.018 251 S CB -1.330 62.086 63.200 0.359 0.000 0.876 251 S HN 0.233 nan 8.310 nan 0.000 0.448 252 Y N 1.739 122.189 120.300 0.250 0.000 2.097 252 Y HA -0.193 4.346 4.550 -0.019 0.000 0.282 252 Y C 2.536 178.436 175.900 -0.000 0.000 1.152 252 Y CA 1.184 59.384 58.100 0.168 0.000 1.136 252 Y CB -0.197 38.373 38.460 0.183 0.000 0.975 252 Y HN 0.181 nan 8.280 nan 0.000 0.498 253 K N -0.020 120.470 120.400 0.149 0.000 2.103 253 K HA -0.193 4.116 4.320 -0.018 0.000 0.207 253 K C 2.007 178.554 176.600 -0.089 0.000 1.048 253 K CA 1.230 57.535 56.287 0.031 0.000 0.930 253 K CB -0.247 32.266 32.500 0.022 0.000 0.716 253 K HN 0.346 nan 8.250 nan 0.000 0.444 254 L N -0.446 120.638 121.223 -0.232 0.000 2.068 254 L HA -0.135 4.194 4.340 -0.018 0.000 0.204 254 L C 1.699 178.280 176.870 -0.483 0.000 1.076 254 L CA 1.506 56.067 54.840 -0.466 0.000 0.753 254 L CB 0.019 41.561 42.059 -0.861 0.000 0.910 254 L HN 0.234 nan 8.230 nan 0.000 0.439 255 Y N -2.649 117.527 120.300 -0.207 0.000 2.535 255 Y HA -0.025 4.514 4.550 -0.019 0.000 0.266 255 Y C 1.967 177.589 175.900 -0.463 0.000 1.088 255 Y CA -0.424 57.448 58.100 -0.380 0.000 1.285 255 Y CB -0.021 38.058 38.460 -0.635 0.000 1.166 255 Y HN -0.019 nan 8.280 nan 0.000 0.525 256 L N 1.322 122.371 121.223 -0.290 0.000 2.043 256 L HA -0.275 4.054 4.340 -0.018 0.000 0.212 256 L C 2.104 179.009 176.870 0.059 0.000 1.075 256 L CA 1.863 56.669 54.840 -0.056 0.000 0.752 256 L CB -0.787 41.361 42.059 0.149 0.000 0.891 256 L HN 0.250 nan 8.230 nan 0.000 0.432 257 N N -0.216 118.497 118.700 0.021 0.000 2.039 257 N HA -0.208 4.521 4.740 -0.018 0.000 0.193 257 N C 1.540 177.061 175.510 0.019 0.000 1.044 257 N CA 2.023 55.083 53.050 0.017 0.000 0.847 257 N CB -0.381 38.109 38.487 0.005 0.000 1.030 257 N HN 0.409 nan 8.380 nan 0.000 0.422 258 D N -0.066 120.360 120.400 0.043 0.000 2.104 258 D HA -0.190 4.439 4.640 -0.018 0.000 0.194 258 D C 1.827 178.180 176.300 0.089 0.000 0.994 258 D CA 0.829 54.867 54.000 0.064 0.000 0.830 258 D CB -0.699 40.159 40.800 0.097 0.000 0.959 258 D HN 0.404 nan 8.370 nan 0.000 0.452 259 F N 1.799 121.741 119.950 -0.014 0.000 2.046 259 F HA -0.282 4.234 4.527 -0.018 0.000 0.297 259 F C 2.308 178.109 175.800 0.002 0.000 1.123 259 F CA 1.375 59.374 58.000 -0.001 0.000 1.199 259 F CB -0.180 38.840 39.000 0.034 0.000 0.972 259 F HN -0.222 nan 8.300 nan 0.000 0.474 260 V N 0.953 120.584 119.914 -0.470 0.000 2.343 260 V HA -0.281 3.828 4.120 -0.018 0.000 0.247 260 V C 2.509 178.420 176.094 -0.306 0.000 1.051 260 V CA 2.302 64.278 62.300 -0.539 0.000 1.036 260 V CB -0.847 30.839 31.823 -0.228 0.000 0.654 260 V HN 0.346 nan 8.190 nan 0.000 0.451 261 R N 0.564 120.968 120.500 -0.160 0.000 2.115 261 R HA -0.148 4.181 4.340 -0.018 0.000 0.230 261 R C 2.592 178.836 176.300 -0.094 0.000 1.111 261 R CA 1.570 57.610 56.100 -0.099 0.000 0.976 261 R CB -0.278 29.994 30.300 -0.048 0.000 0.870 261 R HN 0.681 nan 8.270 nan 0.000 0.445 262 S N 0.331 115.977 115.700 -0.090 0.000 2.419 262 S HA -0.128 4.331 4.470 -0.018 0.000 0.233 262 S C 0.308 174.861 174.600 -0.078 0.000 1.016 262 S CA 1.041 59.210 58.200 -0.051 0.000 0.974 262 S CB -0.126 63.076 63.200 0.004 0.000 0.786 262 S HN 0.444 nan 8.310 nan 0.000 0.492 263 E N 0.687 120.790 120.200 -0.161 0.000 2.252 263 E HA -0.153 4.186 4.350 -0.018 0.000 0.218 263 E C -0.102 176.445 176.600 -0.089 0.000 1.253 263 E CA 0.587 56.891 56.400 -0.161 0.000 0.705 263 E CB -2.022 27.605 29.700 -0.122 0.000 1.172 263 E HN 0.837 nan 8.360 nan 0.000 0.369 264 S N -1.321 114.347 115.700 -0.053 0.000 3.073 264 S HA 0.166 4.625 4.470 -0.018 0.000 0.252 264 S C 0.783 175.438 174.600 0.091 0.000 0.953 264 S CA -0.206 58.010 58.200 0.026 0.000 1.105 264 S CB 0.513 63.744 63.200 0.052 0.000 1.070 264 S HN 0.207 nan 8.310 nan 0.000 0.574 265 L N 2.794 124.076 121.223 0.098 0.000 2.079 265 L HA 0.304 4.633 4.340 -0.018 0.000 0.210 265 L C 1.049 178.046 176.870 0.213 0.000 1.081 265 L CA 2.034 56.975 54.840 0.168 0.000 0.752 265 L CB -0.971 41.218 42.059 0.217 0.000 0.896 265 L HN 0.531 nan 8.230 nan 0.000 0.433 266 G N -1.503 107.380 108.800 0.137 0.000 2.348 266 G HA2 0.367 4.316 3.960 -0.018 0.000 0.312 266 G HA3 0.367 4.316 3.960 -0.018 0.000 0.312 266 G C 0.785 175.739 174.900 0.089 0.000 1.126 266 G CA 0.213 45.389 45.100 0.128 0.000 0.865 266 G HN 0.360 nan 8.290 nan 0.000 0.474 267 S N 2.069 117.820 115.700 0.086 0.000 2.436 267 S HA -0.021 4.438 4.470 -0.018 0.000 0.228 267 S C 1.872 176.499 174.600 0.046 0.000 1.014 267 S CA 0.550 58.789 58.200 0.065 0.000 0.950 267 S CB -0.173 63.062 63.200 0.059 0.000 0.784 267 S HN 0.491 nan 8.310 nan 0.000 0.504 268 I N 1.206 121.789 120.570 0.020 0.000 2.512 268 I HA 0.403 4.562 4.170 -0.018 0.000 0.247 268 I C 1.152 177.276 176.117 0.011 0.000 1.094 268 I CA 0.585 61.906 61.300 0.036 0.000 1.427 268 I CB 0.018 38.036 38.000 0.030 0.000 1.149 268 I HN 0.464 nan 8.210 nan 0.000 0.438 269 A N -0.285 122.507 122.820 -0.048 0.000 2.612 269 A HA 0.746 5.055 4.320 -0.018 0.000 0.293 269 A C -0.886 176.691 177.584 -0.013 0.000 1.075 269 A CA -0.331 51.651 52.037 -0.093 0.000 0.680 269 A CB 1.464 20.195 19.000 -0.450 0.000 1.279 269 A HN -0.001 nan 8.150 nan 0.000 0.411 270 T N 1.109 115.610 114.554 -0.087 0.000 2.916 270 T HA 0.539 4.878 4.350 -0.018 0.000 0.298 270 T C -1.361 173.053 174.700 -0.477 0.000 1.031 270 T CA -0.290 61.676 62.100 -0.222 0.000 0.993 270 T CB 1.301 70.075 68.868 -0.157 0.000 1.045 270 T HN 1.041 nan 8.240 nan 0.000 0.454 271 L N 3.228 123.956 121.223 -0.826 0.000 2.287 271 L HA 0.707 5.036 4.340 -0.018 0.000 0.287 271 L C -0.451 176.144 176.870 -0.458 0.000 1.022 271 L CA 0.219 54.559 54.840 -0.833 0.000 0.814 271 L CB 1.261 42.505 42.059 -1.357 0.000 1.217 271 L HN 0.608 nan 8.230 nan 0.000 0.420 272 T N 6.599 120.945 114.554 -0.345 0.000 2.779 272 T HA 0.608 4.947 4.350 -0.018 0.000 0.280 272 T C -0.447 174.070 174.700 -0.305 0.000 0.987 272 T CA -0.292 61.647 62.100 -0.268 0.000 0.966 272 T CB 0.862 69.588 68.868 -0.237 0.000 0.933 272 T HN 0.457 nan 8.240 nan 0.000 0.442 273 L N 2.616 123.652 121.223 -0.311 0.000 2.356 273 L HA 0.667 4.996 4.340 -0.018 0.000 0.277 273 L C 0.674 177.264 176.870 -0.465 0.000 0.996 273 L CA -1.058 53.504 54.840 -0.463 0.000 0.822 273 L CB 1.795 43.485 42.059 -0.615 0.000 1.256 273 L HN 0.740 nan 8.230 nan 0.000 0.413 274 G N 4.400 112.824 108.800 -0.627 0.000 2.319 274 G HA2 0.653 4.602 3.960 -0.018 0.000 0.308 274 G HA3 0.653 4.602 3.960 -0.018 0.000 0.308 274 G C -0.576 173.668 174.900 -1.092 0.000 1.117 274 G CA -0.352 44.234 45.100 -0.857 0.000 0.903 274 G HN 0.622 nan 8.290 nan 0.000 0.436 275 I N 0.025 120.352 120.570 -0.406 0.000 2.785 275 I HA 0.730 4.888 4.170 -0.018 0.000 0.302 275 I C -0.816 175.520 176.117 0.365 0.000 1.069 275 I CA -1.309 59.944 61.300 -0.078 0.000 1.045 275 I CB 2.674 40.628 38.000 -0.077 0.000 1.236 275 I HN 0.448 nan 8.210 nan 0.000 0.429 276 D N 2.770 123.393 120.400 0.373 0.000 2.529 276 D HA 0.319 4.948 4.640 -0.018 0.000 0.273 276 D C 0.853 177.377 176.300 0.374 0.000 1.197 276 D CA -0.668 53.539 54.000 0.345 0.000 1.070 276 D CB 1.013 41.962 40.800 0.247 0.000 1.134 276 D HN 0.554 nan 8.370 nan 0.000 0.590 277 S N -0.669 115.211 115.700 0.301 0.000 2.389 277 S HA -0.249 4.210 4.470 -0.018 0.000 0.231 277 S C 1.196 176.068 174.600 0.454 0.000 1.052 277 S CA 1.536 59.969 58.200 0.389 0.000 1.053 277 S CB -0.808 62.498 63.200 0.178 0.000 0.886 277 S HN 0.580 nan 8.310 nan 0.000 0.456 278 N N 0.737 119.590 118.700 0.255 0.000 2.421 278 N HA 0.075 4.804 4.740 -0.018 0.000 0.201 278 N C -0.498 175.076 175.510 0.107 0.000 1.198 278 N CA -0.186 52.962 53.050 0.164 0.000 0.838 278 N CB 0.154 38.707 38.487 0.111 0.000 1.011 278 N HN 0.100 nan 8.380 nan 0.000 0.463 279 R N -0.437 120.143 120.500 0.133 0.000 3.770 279 R HA -0.141 4.188 4.340 -0.018 0.000 0.305 279 R C -1.009 175.311 176.300 0.033 0.000 1.184 279 R CA 0.416 56.535 56.100 0.032 0.000 0.823 279 R CB -2.939 27.320 30.300 -0.068 0.000 1.285 279 R HN 0.354 nan 8.270 nan 0.000 0.499 280 N N 0.765 119.515 118.700 0.082 0.000 2.499 280 N HA 0.235 4.964 4.740 -0.018 0.000 0.281 280 N C 0.065 175.601 175.510 0.043 0.000 1.098 280 N CA -0.318 52.773 53.050 0.068 0.000 0.979 280 N CB 1.556 40.100 38.487 0.096 0.000 1.121 280 N HN -0.132 nan 8.380 nan 0.000 0.466 281 V N 4.239 124.141 119.914 -0.019 0.000 2.470 281 V HA -0.001 4.107 4.120 -0.018 0.000 0.276 281 V C 0.656 176.706 176.094 -0.074 0.000 1.040 281 V CA 0.123 62.331 62.300 -0.154 0.000 1.008 281 V CB -0.409 31.328 31.823 -0.143 0.000 0.990 281 V HN 0.695 nan 8.190 nan 0.000 0.477 282 Y N 2.600 122.864 120.300 -0.059 0.000 2.462 282 Y HA 0.507 5.046 4.550 -0.019 0.000 0.253 282 Y C 0.836 176.693 175.900 -0.072 0.000 1.095 282 Y CA -0.033 58.042 58.100 -0.042 0.000 1.283 282 Y CB 0.171 38.616 38.460 -0.025 0.000 1.138 282 Y HN 0.582 nan 8.280 nan 0.000 0.522 283 S N -0.634 114.849 115.700 -0.361 0.000 2.547 283 S HA 0.731 5.190 4.470 -0.018 0.000 0.270 283 S C -1.029 173.326 174.600 -0.408 0.000 1.150 283 S CA -0.409 57.645 58.200 -0.244 0.000 0.850 283 S CB 2.044 65.219 63.200 -0.042 0.000 1.118 283 S HN 0.135 nan 8.310 nan 0.000 0.461 284 T N 1.767 116.119 114.554 -0.337 0.000 2.909 284 T HA 0.746 5.085 4.350 -0.018 0.000 0.299 284 T C -1.519 173.037 174.700 -0.241 0.000 1.073 284 T CA -0.733 61.128 62.100 -0.398 0.000 0.999 284 T CB 1.850 70.346 68.868 -0.620 0.000 1.098 284 T HN 0.804 nan 8.240 nan 0.000 0.477 285 K N 1.306 121.568 120.400 -0.230 0.000 2.561 285 K HA 0.529 4.838 4.320 -0.018 0.000 0.254 285 K C -1.623 174.877 176.600 -0.166 0.000 0.942 285 K CA -0.490 55.706 56.287 -0.153 0.000 0.818 285 K CB 1.819 34.241 32.500 -0.130 0.000 1.306 285 K HN 0.582 nan 8.250 nan 0.000 0.435 286 T N 3.444 117.943 114.554 -0.092 0.000 2.791 286 T HA 0.326 4.665 4.350 -0.018 0.000 0.288 286 T C -0.943 173.743 174.700 -0.022 0.000 0.999 286 T CA -0.549 61.507 62.100 -0.074 0.000 0.952 286 T CB 0.739 69.649 68.868 0.069 0.000 0.938 286 T HN 0.399 nan 8.240 nan 0.000 0.444 287 R N 2.504 122.968 120.500 -0.059 0.000 2.295 287 R HA 0.501 4.830 4.340 -0.018 0.000 0.324 287 R C -0.975 175.326 176.300 0.002 0.000 0.968 287 R CA -0.513 55.574 56.100 -0.022 0.000 0.837 287 R CB 0.676 30.947 30.300 -0.048 0.000 1.133 287 R HN 0.659 nan 8.270 nan 0.000 0.450 288 C N 8.240 127.573 119.300 0.055 0.000 2.242 288 C HA 0.391 4.839 4.460 -0.018 0.000 0.317 288 C C 0.655 175.689 174.990 0.073 0.000 1.087 288 C CA -0.833 58.236 59.018 0.085 0.000 1.535 288 C CB -1.157 26.701 27.740 0.197 0.000 1.893 288 C HN 0.913 nan 8.230 nan 0.000 0.426 289 I N 6.240 126.841 120.570 0.050 0.000 3.417 289 I HA -0.171 3.988 4.170 -0.018 0.000 0.317 289 I C 0.815 176.966 176.117 0.058 0.000 1.257 289 I CA 0.836 62.165 61.300 0.048 0.000 1.379 289 I CB -0.011 38.017 38.000 0.046 0.000 1.419 289 I HN 0.676 nan 8.210 nan 0.000 0.507 290 E N 0.000 120.230 120.200 0.049 0.000 2.725 290 E HA 0.000 4.339 4.350 -0.018 0.000 0.291 290 E CA 0.000 56.429 56.400 0.048 0.000 0.976 290 E CB 0.000 29.724 29.700 0.041 0.000 0.812 290 E HN 0.000 nan 8.360 nan 0.000 0.440