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 2pu7_1_A DATA FIRST_RESID 4 DATA SEQUENCE LTESSTSKFV KINEKGFSDF NIHYNEAGNG ETVIMLHGGG PGAGGWSNYY DATA SEQUENCE RNVGPFVDAG YRVILKDSPG FNKSDAVVMD EQRGLVNARA VKGLMDALDI DATA SEQUENCE DRAHLVGNAM GGATALNFAL EYPDRIGKLI LMGPGGLGPS MFAPMPMEGI DATA SEQUENCE KLLFKLYAEP SYETLKQMLQ VFLYDQSLIT EELLQGRWEA IQRQPEHLKN DATA SEQUENCE FLISAQKAPL STWDVTARLG EIKAKTFITW GRDDRFVPLD HGLKLLWNID DATA SEQUENCE DARLHVFSKC GAWAQWEHAD EFNRLVIDFL RHA 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 177.033 176.870 0.272 0.000 1.165 4 L CA 0.000 54.970 54.840 0.217 0.000 0.813 4 L CB 0.000 42.244 42.059 0.309 0.000 0.961 5 T N -3.654 110.932 114.554 0.054 0.000 2.901 5 T HA 0.354 4.700 4.350 -0.006 0.000 0.293 5 T C 0.461 174.613 174.700 -0.914 0.000 1.084 5 T CA -0.582 61.370 62.100 -0.247 0.000 1.008 5 T CB 2.581 71.344 68.868 -0.175 0.000 1.170 5 T HN 0.683 nan 8.240 nan 0.000 0.509 6 E N 1.024 120.241 120.200 -1.638 0.000 2.033 6 E HA -0.195 4.151 4.350 -0.006 0.000 0.199 6 E C 2.040 178.239 176.600 -0.669 0.000 1.011 6 E CA 2.187 57.606 56.400 -1.635 0.000 0.815 6 E CB -0.582 28.258 29.700 -1.433 0.000 0.755 6 E HN 0.711 nan 8.360 nan 0.000 0.451 7 S N 0.199 115.625 115.700 -0.457 0.000 2.359 7 S HA -0.197 4.269 4.470 -0.006 0.000 0.223 7 S C 2.199 176.685 174.600 -0.190 0.000 1.039 7 S CA 2.696 60.748 58.200 -0.247 0.000 1.042 7 S CB -0.538 62.554 63.200 -0.179 0.000 0.915 7 S HN 0.431 nan 8.310 nan 0.000 0.439 8 S N 0.140 115.728 115.700 -0.187 0.000 2.474 8 S HA -0.061 4.405 4.470 -0.006 0.000 0.235 8 S C 1.760 176.295 174.600 -0.108 0.000 0.997 8 S CA 1.489 59.620 58.200 -0.115 0.000 0.949 8 S CB -0.918 62.238 63.200 -0.074 0.000 0.766 8 S HN 0.807 nan 8.310 nan 0.000 0.517 9 T N -1.692 112.770 114.554 -0.154 0.000 3.040 9 T HA 0.277 4.623 4.350 -0.006 0.000 0.250 9 T C 0.690 175.271 174.700 -0.199 0.000 1.058 9 T CA 0.161 62.193 62.100 -0.113 0.000 0.988 9 T CB -0.181 68.683 68.868 -0.007 0.000 0.993 9 T HN 0.264 nan 8.240 nan 0.000 0.519 10 S N 1.682 117.255 115.700 -0.211 0.000 2.515 10 S HA 0.302 4.769 4.470 -0.006 0.000 0.285 10 S C -0.381 173.999 174.600 -0.366 0.000 1.265 10 S CA -0.219 57.843 58.200 -0.231 0.000 1.079 10 S CB -0.132 63.039 63.200 -0.047 0.000 0.877 10 S HN 0.489 nan 8.310 nan 0.000 0.493 11 K N 2.891 122.843 120.400 -0.746 0.000 2.482 11 K HA 0.548 4.864 4.320 -0.006 0.000 0.257 11 K C -1.492 174.610 176.600 -0.829 0.000 0.969 11 K CA -0.609 55.236 56.287 -0.736 0.000 0.842 11 K CB 1.541 33.394 32.500 -1.078 0.000 1.359 11 K HN 0.522 nan 8.250 nan 0.000 0.441 12 F N 0.153 120.042 119.950 -0.103 0.000 2.577 12 F HA 0.633 5.157 4.527 -0.006 0.000 0.318 12 F C -0.550 175.364 175.800 0.190 0.000 1.065 12 F CA -1.054 57.005 58.000 0.098 0.000 0.929 12 F CB 2.136 41.193 39.000 0.095 0.000 1.237 12 F HN 0.066 nan 8.300 nan 0.000 0.468 13 V N 2.949 123.121 119.914 0.430 0.000 2.851 13 V HA 0.431 4.547 4.120 -0.006 0.000 0.307 13 V C -1.346 174.866 176.094 0.195 0.000 1.129 13 V CA -0.851 61.615 62.300 0.277 0.000 0.932 13 V CB 2.110 34.078 31.823 0.242 0.000 1.024 13 V HN 0.594 nan 8.190 nan 0.000 0.426 14 K N 6.184 126.668 120.400 0.140 0.000 2.205 14 K HA 0.551 4.867 4.320 -0.006 0.000 0.279 14 K C -0.390 176.272 176.600 0.105 0.000 1.027 14 K CA -0.140 56.219 56.287 0.120 0.000 0.932 14 K CB 1.634 34.191 32.500 0.094 0.000 1.032 14 K HN 0.793 nan 8.250 nan 0.000 0.466 15 I N -0.662 119.983 120.570 0.125 0.000 2.693 15 I HA 0.425 4.591 4.170 -0.006 0.000 0.303 15 I C -0.433 175.771 176.117 0.145 0.000 1.025 15 I CA -0.714 60.638 61.300 0.086 0.000 1.086 15 I CB 1.883 39.876 38.000 -0.011 0.000 1.268 15 I HN 0.273 nan 8.210 nan 0.000 0.440 16 N N 3.766 122.538 118.700 0.120 0.000 2.752 16 N HA 0.222 4.959 4.740 -0.006 0.000 0.260 16 N C -1.326 174.259 175.510 0.125 0.000 1.562 16 N CA -0.242 52.893 53.050 0.141 0.000 0.788 16 N CB 1.369 39.915 38.487 0.099 0.000 1.192 16 N HN 0.696 nan 8.380 nan 0.000 0.503 17 E N 2.017 122.331 120.200 0.189 0.000 2.182 17 E HA 0.355 4.702 4.350 -0.006 0.000 0.258 17 E C 0.061 176.764 176.600 0.172 0.000 0.879 17 E CA -0.295 56.202 56.400 0.161 0.000 0.754 17 E CB 0.693 30.482 29.700 0.148 0.000 1.162 17 E HN 0.196 nan 8.360 nan 0.000 0.419 18 K N 2.054 122.498 120.400 0.073 0.000 2.679 18 K HA -0.222 4.095 4.320 -0.006 0.000 0.152 18 K C 0.837 177.400 176.600 -0.061 0.000 1.072 18 K CA 1.541 57.827 56.287 -0.002 0.000 0.373 18 K CB -1.498 30.985 32.500 -0.029 0.000 0.710 18 K HN 0.624 nan 8.250 nan 0.000 0.730 19 G N 1.104 109.779 108.800 -0.208 0.000 3.332 19 G HA2 0.342 4.298 3.960 -0.006 0.000 0.242 19 G HA3 0.342 4.298 3.960 -0.006 0.000 0.242 19 G C -0.390 174.251 174.900 -0.431 0.000 1.276 19 G CA -0.084 44.845 45.100 -0.284 0.000 0.988 19 G HN 0.114 nan 8.290 nan 0.000 0.517 20 F N 0.258 120.180 119.950 -0.048 0.000 2.444 20 F HA 0.631 5.154 4.527 -0.007 0.000 0.342 20 F C 0.312 176.152 175.800 0.066 0.000 1.121 20 F CA -1.263 56.716 58.000 -0.034 0.000 0.997 20 F CB 2.409 41.347 39.000 -0.103 0.000 1.130 20 F HN -0.089 nan 8.300 nan 0.000 0.454 21 S N 2.166 118.066 115.700 0.334 0.000 2.707 21 S HA 0.337 4.803 4.470 -0.006 0.000 0.303 21 S C -0.818 173.931 174.600 0.247 0.000 1.132 21 S CA -0.607 57.731 58.200 0.230 0.000 1.046 21 S CB 0.349 63.638 63.200 0.149 0.000 1.004 21 S HN 0.710 nan 8.310 nan 0.000 0.483 22 D N 2.372 122.891 120.400 0.199 0.000 2.697 22 D HA -0.217 4.419 4.640 -0.006 0.000 0.235 22 D C -0.913 175.507 176.300 0.201 0.000 1.167 22 D CA 0.943 55.039 54.000 0.160 0.000 0.656 22 D CB -1.113 39.749 40.800 0.102 0.000 1.025 22 D HN 0.423 nan 8.370 nan 0.000 0.419 23 F N 1.042 121.052 119.950 0.099 0.000 2.404 23 F HA 0.406 4.930 4.527 -0.006 0.000 0.345 23 F C 0.587 176.422 175.800 0.057 0.000 1.110 23 F CA -0.983 57.075 58.000 0.096 0.000 1.130 23 F CB 0.805 39.864 39.000 0.098 0.000 1.129 23 F HN -0.094 nan 8.300 nan 0.000 0.500 24 N N 5.606 124.182 118.700 -0.206 0.000 2.422 24 N HA 0.301 5.037 4.740 -0.006 0.000 0.264 24 N C -1.388 174.198 175.510 0.126 0.000 1.063 24 N CA -0.219 52.829 53.050 -0.003 0.000 0.959 24 N CB 0.424 38.878 38.487 -0.054 0.000 1.087 24 N HN 0.332 nan 8.380 nan 0.000 0.483 25 I N 3.220 123.945 120.570 0.258 0.000 2.389 25 I HA 0.140 4.307 4.170 -0.006 0.000 0.288 25 I C 0.189 176.520 176.117 0.357 0.000 0.999 25 I CA -0.630 60.840 61.300 0.283 0.000 1.129 25 I CB 1.050 39.150 38.000 0.166 0.000 1.288 25 I HN 0.574 nan 8.210 nan 0.000 0.444 26 H N 7.917 127.113 119.070 0.210 0.000 2.548 26 H HA 0.405 4.957 4.556 -0.006 0.000 0.331 26 H C -1.501 173.881 175.328 0.090 0.000 1.093 26 H CA -0.038 55.969 56.048 -0.068 0.000 1.367 26 H CB 1.231 30.896 29.762 -0.161 0.000 1.455 26 H HN 0.546 nan 8.280 nan 0.000 0.519 27 Y N 1.753 121.493 120.300 -0.934 0.000 2.644 27 Y HA 0.417 4.963 4.550 -0.006 0.000 0.338 27 Y C -1.646 173.870 175.900 -0.641 0.000 1.119 27 Y CA -1.626 56.106 58.100 -0.614 0.000 1.060 27 Y CB 0.749 39.047 38.460 -0.269 0.000 1.294 27 Y HN 0.468 nan 8.280 nan 0.000 0.472 28 N N 0.758 119.344 118.700 -0.190 0.000 2.314 28 N HA 0.418 5.154 4.740 -0.006 0.000 0.294 28 N C -1.787 173.761 175.510 0.063 0.000 1.029 28 N CA -0.976 52.015 53.050 -0.097 0.000 0.845 28 N CB 2.288 40.888 38.487 0.189 0.000 1.321 28 N HN 0.722 nan 8.380 nan 0.000 0.481 29 E N 1.621 121.830 120.200 0.015 0.000 2.293 29 E HA 0.821 5.168 4.350 -0.006 0.000 0.270 29 E C -1.730 174.919 176.600 0.082 0.000 0.879 29 E CA -0.950 55.509 56.400 0.098 0.000 0.756 29 E CB 1.574 31.369 29.700 0.160 0.000 1.208 29 E HN 0.624 nan 8.360 nan 0.000 0.428 30 A N 2.298 125.178 122.820 0.100 0.000 2.610 30 A HA 0.824 5.141 4.320 -0.006 0.000 0.291 30 A C -0.092 177.547 177.584 0.092 0.000 1.086 30 A CA -0.051 52.042 52.037 0.094 0.000 0.677 30 A CB 1.183 20.258 19.000 0.124 0.000 1.278 30 A HN 1.202 nan 8.150 nan 0.000 0.414 31 G N 0.528 109.374 108.800 0.076 0.000 2.814 31 G HA2 0.151 4.108 3.960 -0.006 0.000 0.677 31 G HA3 0.151 4.108 3.960 -0.006 0.000 0.677 31 G C -0.220 174.712 174.900 0.054 0.000 1.429 31 G CA 0.553 45.693 45.100 0.067 0.000 0.868 31 G HN 2.326 nan 8.290 nan 0.000 0.553 32 N N -0.615 118.107 118.700 0.035 0.000 2.118 32 N HA 0.344 5.080 4.740 -0.006 0.000 0.226 32 N C 1.116 176.634 175.510 0.014 0.000 1.305 32 N CA 1.271 54.336 53.050 0.025 0.000 0.890 32 N CB 0.057 38.552 38.487 0.014 0.000 1.118 32 N HN 1.157 nan 8.380 nan 0.000 0.511 33 G N 0.468 109.270 108.800 0.004 0.000 2.546 33 G HA2 0.199 4.155 3.960 -0.006 0.000 0.239 33 G HA3 0.199 4.155 3.960 -0.006 0.000 0.239 33 G C -0.327 174.602 174.900 0.048 0.000 1.476 33 G CA -0.592 44.495 45.100 -0.021 0.000 1.064 33 G HN 0.253 nan 8.290 nan 0.000 0.561 34 E N 0.272 120.524 120.200 0.086 0.000 2.502 34 E HA 0.086 4.432 4.350 -0.006 0.000 0.261 34 E C -0.234 176.524 176.600 0.264 0.000 0.974 34 E CA 0.416 56.933 56.400 0.195 0.000 0.936 34 E CB 0.100 30.015 29.700 0.358 0.000 0.926 34 E HN 0.140 nan 8.360 nan 0.000 0.459 35 T N 2.251 116.882 114.554 0.129 0.000 2.884 35 T HA 0.227 4.573 4.350 -0.006 0.000 0.298 35 T C -0.104 174.651 174.700 0.091 0.000 0.998 35 T CA -0.407 61.740 62.100 0.079 0.000 1.124 35 T CB 0.686 69.541 68.868 -0.023 0.000 0.931 35 T HN 0.181 nan 8.240 nan 0.000 0.531 36 V N 5.113 125.062 119.914 0.058 0.000 2.483 36 V HA 0.451 4.567 4.120 -0.006 0.000 0.297 36 V C -0.172 175.843 176.094 -0.132 0.000 1.027 36 V CA -0.774 61.515 62.300 -0.019 0.000 0.855 36 V CB 1.522 33.310 31.823 -0.059 0.000 0.995 36 V HN 0.778 nan 8.190 nan 0.000 0.424 37 I N 5.727 126.185 120.570 -0.185 0.000 2.339 37 I HA 0.473 4.640 4.170 -0.006 0.000 0.290 37 I C -0.133 175.802 176.117 -0.303 0.000 0.994 37 I CA -0.234 60.923 61.300 -0.239 0.000 1.191 37 I CB 1.527 39.370 38.000 -0.261 0.000 1.343 37 I HN 0.423 nan 8.210 nan 0.000 0.458 38 M N 7.512 126.872 119.600 -0.400 0.000 2.336 38 M HA 0.562 5.039 4.480 -0.006 0.000 0.342 38 M C -1.063 175.045 176.300 -0.321 0.000 1.128 38 M CA -0.553 54.367 55.300 -0.633 0.000 1.016 38 M CB 1.887 33.664 32.600 -1.372 0.000 1.665 38 M HN 0.363 nan 8.290 nan 0.000 0.445 39 L N 2.814 123.982 121.223 -0.091 0.000 2.381 39 L HA 0.489 4.825 4.340 -0.006 0.000 0.274 39 L C -0.382 176.539 176.870 0.086 0.000 0.988 39 L CA -1.043 53.782 54.840 -0.026 0.000 0.824 39 L CB 1.530 43.511 42.059 -0.129 0.000 1.263 39 L HN 0.720 nan 8.230 nan 0.000 0.410 40 H N 0.691 119.778 119.070 0.028 0.000 2.499 40 H HA 0.719 5.272 4.556 -0.006 0.000 0.352 40 H C 0.400 175.584 175.328 -0.241 0.000 1.237 40 H CA -0.438 55.505 56.048 -0.175 0.000 1.343 40 H CB 0.667 30.283 29.762 -0.243 0.000 1.578 40 H HN 0.586 nan 8.280 nan 0.000 0.577 41 G N -1.308 107.430 108.800 -0.103 0.000 2.653 41 G HA2 0.355 4.312 3.960 -0.006 0.000 0.265 41 G HA3 0.355 4.312 3.960 -0.006 0.000 0.265 41 G C 0.698 175.577 174.900 -0.035 0.000 1.237 41 G CA -0.555 44.489 45.100 -0.092 0.000 0.946 41 G HN 0.960 nan 8.290 nan 0.000 0.522 42 G N -1.093 107.754 108.800 0.078 0.000 3.393 42 G HA2 0.475 4.432 3.960 -0.006 0.000 0.255 42 G HA3 0.475 4.432 3.960 -0.006 0.000 0.255 42 G C 0.710 175.857 174.900 0.412 0.000 1.097 42 G CA 0.471 45.727 45.100 0.260 0.000 0.780 42 G HN 0.874 nan 8.290 nan 0.000 0.540 43 G N 0.472 109.422 108.800 0.250 0.000 2.606 43 G HA2 0.464 4.421 3.960 -0.006 0.000 0.252 43 G HA3 0.464 4.421 3.960 -0.006 0.000 0.252 43 G C -2.603 172.288 174.900 -0.016 0.000 1.206 43 G CA -1.018 44.157 45.100 0.125 0.000 0.861 43 G HN -0.003 nan 8.290 nan 0.000 0.561 44 P HA 0.162 nan 4.420 nan 0.000 0.262 44 P C 0.986 178.210 177.300 -0.126 0.000 1.182 44 P CA 1.616 64.407 63.100 -0.514 0.000 0.761 44 P CB 0.922 32.217 31.700 -0.676 0.000 0.795 45 G N 1.977 110.759 108.800 -0.030 0.000 2.199 45 G HA2 -0.232 3.724 3.960 -0.006 0.000 0.254 45 G HA3 -0.232 3.724 3.960 -0.006 0.000 0.254 45 G C 0.515 175.425 174.900 0.017 0.000 0.982 45 G CA 0.013 45.117 45.100 0.006 0.000 0.632 45 G HN 0.849 nan 8.290 nan 0.000 0.529 46 A N 0.038 122.892 122.820 0.057 0.000 2.520 46 A HA 0.691 5.007 4.320 -0.006 0.000 0.235 46 A C 1.030 178.414 177.584 -0.333 0.000 1.065 46 A CA 1.545 53.501 52.037 -0.135 0.000 0.764 46 A CB 0.528 19.458 19.000 -0.118 0.000 1.002 46 A HN 2.162 nan 8.150 nan 0.000 0.502 47 G N -0.751 107.716 108.800 -0.554 0.000 2.576 47 G HA2 0.524 4.480 3.960 -0.006 0.000 0.290 47 G HA3 0.524 4.480 3.960 -0.006 0.000 0.290 47 G C 0.581 175.328 174.900 -0.255 0.000 1.442 47 G CA 0.231 45.015 45.100 -0.528 0.000 0.792 47 G HN 1.233 nan 8.290 nan 0.000 0.491 48 G N -0.409 108.442 108.800 0.085 0.000 2.480 48 G HA2 -0.179 3.777 3.960 -0.006 0.000 0.216 48 G HA3 -0.179 3.777 3.960 -0.006 0.000 0.216 48 G C 1.468 176.507 174.900 0.232 0.000 1.200 48 G CA 1.535 46.794 45.100 0.266 0.000 0.782 48 G HN 0.563 nan 8.290 nan 0.000 0.554 49 W N 2.366 123.722 121.300 0.094 0.000 2.332 49 W HA -0.223 4.434 4.660 -0.005 0.000 0.321 49 W C 2.802 179.387 176.519 0.110 0.000 1.219 49 W CA 2.908 60.315 57.345 0.104 0.000 1.277 49 W CB -0.651 28.852 29.460 0.073 0.000 1.161 49 W HN 0.392 nan 8.180 nan 0.000 0.476 50 S N 0.050 115.806 115.700 0.093 0.000 2.447 50 S HA -0.235 4.231 4.470 -0.006 0.000 0.233 50 S C 1.473 175.946 174.600 -0.212 0.000 1.006 50 S CA 1.506 59.692 58.200 -0.023 0.000 0.957 50 S CB -0.773 62.398 63.200 -0.048 0.000 0.773 50 S HN 0.343 nan 8.310 nan 0.000 0.507 51 N N 0.046 118.504 118.700 -0.404 0.000 2.354 51 N HA 0.056 4.792 4.740 -0.006 0.000 0.179 51 N C 0.531 175.548 175.510 -0.821 0.000 1.021 51 N CA 0.930 53.489 53.050 -0.820 0.000 0.887 51 N CB -0.118 37.810 38.487 -0.931 0.000 0.974 51 N HN 0.537 nan 8.380 nan 0.000 0.437 52 Y N -1.337 118.773 120.300 -0.316 0.000 2.527 52 Y HA 0.163 4.709 4.550 -0.007 0.000 0.247 52 Y C 0.626 176.269 175.900 -0.428 0.000 1.138 52 Y CA -0.808 57.089 58.100 -0.339 0.000 1.228 52 Y CB -0.671 37.619 38.460 -0.283 0.000 1.252 52 Y HN 0.123 nan 8.280 nan 0.000 0.531 53 Y N -0.265 119.725 120.300 -0.516 0.000 2.365 53 Y HA -0.168 4.378 4.550 -0.005 0.000 0.287 53 Y C 1.669 177.394 175.900 -0.291 0.000 1.162 53 Y CA 1.045 58.698 58.100 -0.744 0.000 1.260 53 Y CB -0.612 37.245 38.460 -1.004 0.000 0.976 53 Y HN -0.118 nan 8.280 nan 0.000 0.548 54 R N 0.255 120.332 120.500 -0.704 0.000 2.299 54 R HA 0.073 4.409 4.340 -0.006 0.000 0.197 54 R C 0.658 176.869 176.300 -0.149 0.000 0.971 54 R CA 0.961 56.791 56.100 -0.449 0.000 1.030 54 R CB -0.114 29.856 30.300 -0.550 0.000 0.932 54 R HN 0.588 nan 8.270 nan 0.000 0.477 55 N N -1.154 117.492 118.700 -0.089 0.000 2.463 55 N HA -0.052 4.685 4.740 -0.006 0.000 0.183 55 N C 1.405 176.966 175.510 0.085 0.000 1.064 55 N CA 0.069 53.162 53.050 0.072 0.000 0.879 55 N CB 0.232 38.753 38.487 0.056 0.000 1.148 55 N HN -0.121 nan 8.380 nan 0.000 0.451 56 V N 1.182 121.075 119.914 -0.035 0.000 2.332 56 V HA -0.131 3.986 4.120 -0.006 0.000 0.248 56 V C 1.970 178.137 176.094 0.123 0.000 1.055 56 V CA 2.467 64.768 62.300 0.001 0.000 1.038 56 V CB -1.011 30.792 31.823 -0.033 0.000 0.651 56 V HN 0.375 nan 8.190 nan 0.000 0.450 57 G N -0.175 108.689 108.800 0.107 0.000 2.484 57 G HA2 -0.177 3.779 3.960 -0.006 0.000 0.215 57 G HA3 -0.177 3.779 3.960 -0.006 0.000 0.215 57 G C -0.107 174.875 174.900 0.135 0.000 1.219 57 G CA 1.115 46.288 45.100 0.121 0.000 0.791 57 G HN 0.543 nan 8.290 nan 0.000 0.550 58 P HA -0.089 nan 4.420 nan 0.000 0.216 58 P C 1.383 178.758 177.300 0.124 0.000 1.150 58 P CA 0.841 64.006 63.100 0.108 0.000 0.843 58 P CB -0.110 31.646 31.700 0.094 0.000 0.787 59 F N -1.178 118.800 119.950 0.046 0.000 2.163 59 F HA -0.126 4.397 4.527 -0.007 0.000 0.297 59 F C 2.345 178.238 175.800 0.155 0.000 1.094 59 F CA 1.064 59.123 58.000 0.099 0.000 1.290 59 F CB -1.229 37.791 39.000 0.035 0.000 1.017 59 F HN -0.289 nan 8.300 nan 0.000 0.483 60 V N -0.023 120.060 119.914 0.282 0.000 2.343 60 V HA -0.286 3.830 4.120 -0.006 0.000 0.247 60 V C 1.903 178.051 176.094 0.090 0.000 1.051 60 V CA 2.043 64.445 62.300 0.170 0.000 1.036 60 V CB -0.554 31.351 31.823 0.136 0.000 0.654 60 V HN 0.217 nan 8.190 nan 0.000 0.451 61 D N 0.659 121.106 120.400 0.079 0.000 2.149 61 D HA -0.135 4.501 4.640 -0.006 0.000 0.198 61 D C 2.001 178.292 176.300 -0.016 0.000 0.990 61 D CA 1.635 55.651 54.000 0.027 0.000 0.839 61 D CB -0.263 40.552 40.800 0.025 0.000 0.948 61 D HN 0.482 nan 8.370 nan 0.000 0.460 62 A N -0.731 122.080 122.820 -0.014 0.000 2.238 62 A HA 0.411 4.727 4.320 -0.006 0.000 0.208 62 A C 1.732 179.169 177.584 -0.245 0.000 1.177 62 A CA 1.163 53.149 52.037 -0.086 0.000 0.804 62 A CB -0.067 18.906 19.000 -0.044 0.000 0.823 62 A HN 0.278 nan 8.150 nan 0.000 0.482 63 G N -2.740 105.936 108.800 -0.206 0.000 2.184 63 G HA2 -0.213 3.744 3.960 -0.006 0.000 0.206 63 G HA3 -0.213 3.744 3.960 -0.006 0.000 0.206 63 G C -0.096 174.559 174.900 -0.407 0.000 0.995 63 G CA -0.007 44.899 45.100 -0.323 0.000 0.651 63 G HN 0.371 nan 8.290 nan 0.000 0.511 64 Y N 0.446 120.764 120.300 0.031 0.000 2.335 64 Y HA 0.636 5.183 4.550 -0.005 0.000 0.323 64 Y C 1.064 177.004 175.900 0.066 0.000 1.224 64 Y CA -0.794 57.345 58.100 0.065 0.000 1.241 64 Y CB 0.716 39.252 38.460 0.127 0.000 1.235 64 Y HN 0.155 nan 8.280 nan 0.000 0.492 65 R N 1.989 122.619 120.500 0.216 0.000 2.216 65 R HA 0.502 4.838 4.340 -0.006 0.000 0.332 65 R C -1.801 174.579 176.300 0.132 0.000 1.056 65 R CA -0.233 55.951 56.100 0.140 0.000 0.901 65 R CB 0.256 30.610 30.300 0.090 0.000 1.039 65 R HN 0.576 nan 8.270 nan 0.000 0.456 66 V N 7.128 127.103 119.914 0.102 0.000 2.435 66 V HA 0.428 4.544 4.120 -0.006 0.000 0.290 66 V C 0.100 176.205 176.094 0.019 0.000 1.030 66 V CA -0.665 61.654 62.300 0.032 0.000 0.881 66 V CB 1.758 33.589 31.823 0.014 0.000 0.983 66 V HN 0.718 nan 8.190 nan 0.000 0.445 67 I N 5.688 126.232 120.570 -0.042 0.000 2.410 67 I HA 0.401 4.568 4.170 -0.006 0.000 0.286 67 I C -0.718 175.362 176.117 -0.061 0.000 1.009 67 I CA -0.363 60.938 61.300 0.001 0.000 1.111 67 I CB 1.706 39.672 38.000 -0.057 0.000 1.262 67 I HN 0.377 nan 8.210 nan 0.000 0.443 68 L N 7.068 128.305 121.223 0.024 0.000 2.270 68 L HA 0.437 4.774 4.340 -0.006 0.000 0.286 68 L C 0.145 177.077 176.870 0.102 0.000 1.059 68 L CA -0.408 54.451 54.840 0.033 0.000 0.839 68 L CB 0.462 42.598 42.059 0.128 0.000 1.221 68 L HN 0.501 nan 8.230 nan 0.000 0.431 69 K N 2.357 122.794 120.400 0.061 0.000 2.201 69 K HA 0.206 4.523 4.320 -0.006 0.000 0.278 69 K C -0.837 175.884 176.600 0.202 0.000 1.027 69 K CA -0.745 55.587 56.287 0.076 0.000 0.909 69 K CB 1.046 33.518 32.500 -0.048 0.000 1.062 69 K HN 0.399 nan 8.250 nan 0.000 0.465 70 D N 2.280 122.832 120.400 0.255 0.000 2.325 70 D HA 0.084 4.720 4.640 -0.006 0.000 0.251 70 D C -0.325 176.165 176.300 0.316 0.000 1.196 70 D CA 0.165 54.408 54.000 0.406 0.000 0.866 70 D CB 1.330 42.364 40.800 0.389 0.000 1.101 70 D HN 0.317 nan 8.370 nan 0.000 0.476 71 S N 2.846 118.719 115.700 0.289 0.000 2.579 71 S HA 0.185 4.651 4.470 -0.006 0.000 0.275 71 S C -2.181 172.632 174.600 0.354 0.000 1.345 71 S CA -0.954 57.333 58.200 0.146 0.000 1.031 71 S CB 0.446 63.576 63.200 -0.116 0.000 0.892 71 S HN 0.299 nan 8.310 nan 0.000 0.529 72 P HA 0.095 nan 4.420 nan 0.000 0.264 72 P C 0.776 178.335 177.300 0.433 0.000 1.183 72 P CA 1.040 64.397 63.100 0.429 0.000 0.763 72 P CB 0.068 31.921 31.700 0.255 0.000 0.807 73 G N 0.852 109.832 108.800 0.300 0.000 2.155 73 G HA2 -0.257 3.700 3.960 -0.006 0.000 0.257 73 G HA3 -0.257 3.700 3.960 -0.006 0.000 0.257 73 G C -0.249 174.149 174.900 -0.838 0.000 0.983 73 G CA -0.375 44.657 45.100 -0.113 0.000 0.676 73 G HN 0.408 nan 8.290 nan 0.000 0.528 74 F N -0.775 118.954 119.950 -0.368 0.000 2.563 74 F HA 0.605 5.129 4.527 -0.006 0.000 0.316 74 F C 0.994 176.753 175.800 -0.068 0.000 1.076 74 F CA -0.116 57.735 58.000 -0.248 0.000 0.921 74 F CB 1.687 40.776 39.000 0.147 0.000 1.209 74 F HN 0.173 nan 8.300 nan 0.000 0.462 75 N N 1.269 120.094 118.700 0.209 0.000 1.194 75 N HA -0.331 4.405 4.740 -0.006 0.000 0.131 75 N C 0.513 176.197 175.510 0.290 0.000 0.688 75 N CA 2.337 55.525 53.050 0.230 0.000 0.927 75 N CB -0.375 38.205 38.487 0.155 0.000 1.224 75 N HN 0.707 nan 8.380 nan 0.000 0.529 76 K N -0.246 120.277 120.400 0.205 0.000 2.417 76 K HA 0.262 4.578 4.320 -0.006 0.000 0.196 76 K C -0.071 176.730 176.600 0.335 0.000 1.023 76 K CA -0.005 56.394 56.287 0.186 0.000 1.122 76 K CB 0.274 32.708 32.500 -0.110 0.000 0.850 76 K HN 0.199 nan 8.250 nan 0.000 0.521 77 S N 1.421 117.335 115.700 0.357 0.000 2.617 77 S HA 0.078 4.545 4.470 -0.006 0.000 0.269 77 S C -0.036 174.719 174.600 0.258 0.000 1.292 77 S CA -0.619 57.776 58.200 0.325 0.000 1.010 77 S CB 0.783 64.193 63.200 0.350 0.000 0.944 77 S HN 0.125 nan 8.310 nan 0.000 0.536 78 D N 1.675 122.077 120.400 0.004 0.000 2.449 78 D HA 0.273 4.909 4.640 -0.006 0.000 0.236 78 D C 0.345 176.766 176.300 0.202 0.000 1.149 78 D CA 0.255 54.133 54.000 -0.203 0.000 0.878 78 D CB 0.430 40.550 40.800 -1.133 0.000 1.198 78 D HN 0.589 nan 8.370 nan 0.000 0.446 79 A N 1.378 124.357 122.820 0.265 0.000 2.406 79 A HA 0.446 4.762 4.320 -0.006 0.000 0.243 79 A C -0.116 177.715 177.584 0.411 0.000 1.082 79 A CA -0.172 52.103 52.037 0.396 0.000 0.786 79 A CB 0.748 19.867 19.000 0.198 0.000 1.029 79 A HN 0.375 nan 8.150 nan 0.000 0.495 80 V N 1.647 121.795 119.914 0.389 0.000 3.108 80 V HA 0.468 4.584 4.120 -0.006 0.000 0.287 80 V C -1.413 174.813 176.094 0.220 0.000 1.436 80 V CA -0.467 62.054 62.300 0.368 0.000 1.001 80 V CB 2.296 34.419 31.823 0.499 0.000 1.141 80 V HN 0.881 nan 8.190 nan 0.000 0.443 81 V N 6.779 126.785 119.914 0.152 0.000 2.409 81 V HA 0.558 4.674 4.120 -0.006 0.000 0.291 81 V C 0.048 176.168 176.094 0.043 0.000 1.020 81 V CA -0.359 61.993 62.300 0.086 0.000 0.848 81 V CB 1.635 33.499 31.823 0.069 0.000 0.990 81 V HN 0.856 nan 8.190 nan 0.000 0.430 82 M N 3.663 123.274 119.600 0.018 0.000 2.300 82 M HA 0.368 4.845 4.480 -0.006 0.000 0.348 82 M C 0.351 176.636 176.300 -0.026 0.000 1.151 82 M CA -0.461 54.827 55.300 -0.019 0.000 1.046 82 M CB 1.601 34.189 32.600 -0.021 0.000 1.647 82 M HN 0.854 nan 8.290 nan 0.000 0.451 83 D N -0.452 119.923 120.400 -0.041 0.000 2.407 83 D HA 0.096 4.733 4.640 -0.006 0.000 0.208 83 D C -0.197 176.083 176.300 -0.032 0.000 1.083 83 D CA 0.162 54.145 54.000 -0.029 0.000 0.844 83 D CB 0.473 41.256 40.800 -0.029 0.000 0.967 83 D HN 0.483 nan 8.370 nan 0.000 0.506 84 E N 0.283 120.449 120.200 -0.057 0.000 2.243 84 E HA 0.283 4.629 4.350 -0.006 0.000 0.260 84 E C -0.466 176.077 176.600 -0.095 0.000 0.985 84 E CA -1.107 55.254 56.400 -0.067 0.000 0.858 84 E CB 0.915 30.560 29.700 -0.092 0.000 1.210 84 E HN 0.163 nan 8.360 nan 0.000 0.411 85 Q N 0.652 120.372 119.800 -0.133 0.000 2.330 85 Q HA 0.037 4.373 4.340 -0.006 0.000 0.279 85 Q C 0.458 176.100 176.000 -0.597 0.000 1.024 85 Q CA 0.385 55.980 55.803 -0.347 0.000 0.900 85 Q CB 0.655 29.215 28.738 -0.295 0.000 1.221 85 Q HN 0.392 nan 8.270 nan 0.000 0.396 86 R N 2.578 122.500 120.500 -0.963 0.000 2.120 86 R HA -0.112 4.224 4.340 -0.006 0.000 0.234 86 R C 2.055 177.985 176.300 -0.617 0.000 1.123 86 R CA 1.198 56.918 56.100 -0.633 0.000 0.975 86 R CB -0.526 29.540 30.300 -0.389 0.000 0.866 86 R HN 0.945 nan 8.270 nan 0.000 0.446 87 G N 1.722 109.964 108.800 -0.930 0.000 2.421 87 G HA2 -0.267 3.689 3.960 -0.006 0.000 0.216 87 G HA3 -0.267 3.689 3.960 -0.006 0.000 0.216 87 G C 1.370 176.137 174.900 -0.220 0.000 1.171 87 G CA 0.454 45.280 45.100 -0.456 0.000 0.775 87 G HN 0.196 nan 8.290 nan 0.000 0.543 88 L N 0.847 121.932 121.223 -0.230 0.000 1.994 88 L HA -0.023 4.313 4.340 -0.006 0.000 0.208 88 L C 2.942 179.781 176.870 -0.052 0.000 1.071 88 L CA 1.592 56.362 54.840 -0.118 0.000 0.745 88 L CB -0.541 41.440 42.059 -0.130 0.000 0.892 88 L HN 0.084 nan 8.230 nan 0.000 0.431 89 V N 0.544 120.408 119.914 -0.082 0.000 2.332 89 V HA -0.291 3.825 4.120 -0.006 0.000 0.248 89 V C 2.386 178.562 176.094 0.136 0.000 1.055 89 V CA 1.965 64.272 62.300 0.012 0.000 1.038 89 V CB -1.165 30.640 31.823 -0.030 0.000 0.651 89 V HN 0.524 nan 8.190 nan 0.000 0.450 90 N N 0.806 119.533 118.700 0.046 0.000 2.166 90 N HA -0.129 4.608 4.740 -0.006 0.000 0.186 90 N C 1.897 177.460 175.510 0.087 0.000 1.019 90 N CA 1.698 54.776 53.050 0.046 0.000 0.856 90 N CB -0.569 37.897 38.487 -0.035 0.000 0.993 90 N HN 0.521 nan 8.380 nan 0.000 0.426 91 A N 1.416 124.316 122.820 0.133 0.000 1.902 91 A HA -0.102 4.214 4.320 -0.006 0.000 0.217 91 A C 2.286 180.105 177.584 0.391 0.000 1.181 91 A CA 1.221 53.438 52.037 0.300 0.000 0.623 91 A CB -0.446 18.716 19.000 0.270 0.000 0.818 91 A HN 0.208 nan 8.150 nan 0.000 0.443 92 R N -0.566 120.121 120.500 0.312 0.000 2.096 92 R HA -0.072 4.264 4.340 -0.006 0.000 0.235 92 R C 2.418 178.849 176.300 0.219 0.000 1.127 92 R CA 1.191 57.482 56.100 0.319 0.000 0.968 92 R CB -0.428 30.054 30.300 0.304 0.000 0.861 92 R HN 0.525 nan 8.270 nan 0.000 0.440 93 A N 0.364 123.275 122.820 0.152 0.000 1.933 93 A HA -0.107 4.210 4.320 -0.006 0.000 0.218 93 A C 2.278 179.811 177.584 -0.085 0.000 1.175 93 A CA 1.291 53.233 52.037 -0.159 0.000 0.628 93 A CB -0.406 18.402 19.000 -0.319 0.000 0.814 93 A HN 0.126 nan 8.150 nan 0.000 0.444 94 V N 0.263 120.184 119.914 0.011 0.000 2.358 94 V HA -0.248 3.868 4.120 -0.006 0.000 0.246 94 V C 2.543 178.646 176.094 0.016 0.000 1.047 94 V CA 2.297 64.579 62.300 -0.031 0.000 1.035 94 V CB -0.588 31.201 31.823 -0.057 0.000 0.658 94 V HN 0.656 nan 8.190 nan 0.000 0.452 95 K N 0.213 120.690 120.400 0.127 0.000 2.057 95 K HA -0.149 4.168 4.320 -0.006 0.000 0.207 95 K C 2.179 178.724 176.600 -0.091 0.000 1.049 95 K CA 1.613 57.872 56.287 -0.047 0.000 0.931 95 K CB -0.597 31.569 32.500 -0.558 0.000 0.714 95 K HN 0.494 nan 8.250 nan 0.000 0.440 96 G N 1.996 110.761 108.800 -0.059 0.000 2.446 96 G HA2 -0.292 3.664 3.960 -0.006 0.000 0.217 96 G HA3 -0.292 3.664 3.960 -0.006 0.000 0.217 96 G C 1.508 176.365 174.900 -0.071 0.000 1.168 96 G CA 0.958 46.029 45.100 -0.048 0.000 0.771 96 G HN 0.364 nan 8.290 nan 0.000 0.551 97 L N -0.207 120.953 121.223 -0.106 0.000 2.012 97 L HA -0.026 4.310 4.340 -0.006 0.000 0.210 97 L C 2.947 179.727 176.870 -0.151 0.000 1.073 97 L CA 1.633 56.380 54.840 -0.154 0.000 0.748 97 L CB -0.138 41.784 42.059 -0.229 0.000 0.891 97 L HN 0.257 nan 8.230 nan 0.000 0.431 98 M N -0.664 118.862 119.600 -0.125 0.000 2.132 98 M HA -0.193 4.283 4.480 -0.006 0.000 0.263 98 M C 1.767 178.023 176.300 -0.074 0.000 1.065 98 M CA 1.627 56.864 55.300 -0.104 0.000 1.122 98 M CB -0.490 32.067 32.600 -0.072 0.000 1.365 98 M HN 0.231 nan 8.290 nan 0.000 0.411 99 D N 0.685 121.046 120.400 -0.065 0.000 2.117 99 D HA -0.091 4.546 4.640 -0.006 0.000 0.197 99 D C 2.060 178.340 176.300 -0.033 0.000 0.987 99 D CA 1.629 55.601 54.000 -0.047 0.000 0.829 99 D CB -0.280 40.493 40.800 -0.046 0.000 0.961 99 D HN 0.341 nan 8.370 nan 0.000 0.460 100 A N 0.599 123.398 122.820 -0.035 0.000 1.978 100 A HA -0.128 4.189 4.320 -0.006 0.000 0.220 100 A C 2.145 179.720 177.584 -0.016 0.000 1.170 100 A CA 1.041 53.068 52.037 -0.016 0.000 0.636 100 A CB -0.549 18.444 19.000 -0.012 0.000 0.810 100 A HN 0.268 nan 8.150 nan 0.000 0.448 101 L N -1.126 120.072 121.223 -0.042 0.000 2.667 101 L HA 0.129 4.466 4.340 -0.006 0.000 0.232 101 L C -0.451 176.404 176.870 -0.024 0.000 1.138 101 L CA -0.084 54.736 54.840 -0.032 0.000 0.921 101 L CB -0.182 41.834 42.059 -0.072 0.000 1.180 101 L HN 0.248 nan 8.230 nan 0.000 0.487 102 D N 1.512 121.897 120.400 -0.025 0.000 2.699 102 D HA -0.168 4.468 4.640 -0.006 0.000 0.239 102 D C -0.130 176.155 176.300 -0.024 0.000 1.136 102 D CA 0.881 54.870 54.000 -0.019 0.000 0.668 102 D CB -1.085 39.710 40.800 -0.008 0.000 1.060 102 D HN 0.315 nan 8.370 nan 0.000 0.429 103 I N 0.375 120.922 120.570 -0.038 0.000 2.312 103 I HA 0.110 4.276 4.170 -0.006 0.000 0.290 103 I C 1.567 177.664 176.117 -0.033 0.000 1.008 103 I CA -0.558 60.717 61.300 -0.042 0.000 1.226 103 I CB 1.546 39.506 38.000 -0.066 0.000 1.371 103 I HN -0.220 nan 8.210 nan 0.000 0.468 104 D N 4.968 125.353 120.400 -0.026 0.000 2.085 104 D HA 0.015 4.651 4.640 -0.006 0.000 0.199 104 D C 0.577 176.873 176.300 -0.008 0.000 0.981 104 D CA 1.514 55.505 54.000 -0.015 0.000 0.834 104 D CB 0.469 41.261 40.800 -0.014 0.000 0.992 104 D HN 0.411 nan 8.370 nan 0.000 0.457 105 R N -0.804 119.676 120.500 -0.032 0.000 2.686 105 R HA 0.763 5.100 4.340 -0.006 0.000 0.283 105 R C -1.364 174.861 176.300 -0.125 0.000 0.978 105 R CA -0.796 55.276 56.100 -0.047 0.000 0.897 105 R CB 2.386 32.645 30.300 -0.067 0.000 1.192 105 R HN 0.087 nan 8.270 nan 0.000 0.457 106 A N 1.921 124.648 122.820 -0.154 0.000 2.401 106 A HA 0.508 4.825 4.320 -0.006 0.000 0.310 106 A C -1.079 176.323 177.584 -0.303 0.000 1.075 106 A CA -0.817 51.072 52.037 -0.247 0.000 0.746 106 A CB 0.924 19.790 19.000 -0.223 0.000 1.277 106 A HN 0.703 nan 8.150 nan 0.000 0.425 107 H N 1.143 120.170 119.070 -0.072 0.000 2.652 107 H HA 0.378 4.930 4.556 -0.006 0.000 0.349 107 H C -0.652 174.600 175.328 -0.126 0.000 1.099 107 H CA 0.393 56.398 56.048 -0.072 0.000 1.417 107 H CB 0.695 30.408 29.762 -0.081 0.000 1.457 107 H HN 0.423 nan 8.280 nan 0.000 0.568 108 L N 2.801 124.034 121.223 0.017 0.000 2.346 108 L HA 0.401 4.737 4.340 -0.006 0.000 0.276 108 L C -0.268 176.590 176.870 -0.021 0.000 1.006 108 L CA -0.992 53.802 54.840 -0.076 0.000 0.817 108 L CB 2.114 44.103 42.059 -0.118 0.000 1.272 108 L HN 0.226 nan 8.230 nan 0.000 0.421 109 V N 1.474 121.334 119.914 -0.090 0.000 2.487 109 V HA 0.842 4.958 4.120 -0.006 0.000 0.298 109 V C 0.130 176.217 176.094 -0.011 0.000 1.028 109 V CA -0.394 61.882 62.300 -0.041 0.000 0.860 109 V CB 1.781 33.505 31.823 -0.165 0.000 0.991 109 V HN 0.924 nan 8.190 nan 0.000 0.427 110 G N 3.894 112.740 108.800 0.077 0.000 2.753 110 G HA2 0.446 4.402 3.960 -0.006 0.000 0.295 110 G HA3 0.446 4.402 3.960 -0.006 0.000 0.295 110 G C -1.261 173.675 174.900 0.061 0.000 1.437 110 G CA -0.764 44.383 45.100 0.078 0.000 1.094 110 G HN 0.680 nan 8.290 nan 0.000 0.540 111 N N 1.312 120.020 118.700 0.013 0.000 2.443 111 N HA 0.601 5.338 4.740 -0.006 0.000 0.295 111 N C 0.951 176.429 175.510 -0.054 0.000 1.076 111 N CA 0.471 53.477 53.050 -0.074 0.000 0.919 111 N CB 2.185 40.567 38.487 -0.175 0.000 1.176 111 N HN 1.443 nan 8.380 nan 0.000 0.487 112 A N 2.686 125.487 122.820 -0.032 0.000 5.264 112 A HA -0.394 3.923 4.320 -0.006 0.000 0.342 112 A C 1.590 179.296 177.584 0.204 0.000 1.706 112 A CA 2.502 54.605 52.037 0.111 0.000 0.706 112 A CB -1.733 17.348 19.000 0.135 0.000 1.455 112 A HN 0.914 nan 8.150 nan 0.000 0.402 113 M N -0.343 119.419 119.600 0.271 0.000 2.108 113 M HA -0.148 4.328 4.480 -0.006 0.000 0.257 113 M C 1.912 178.283 176.300 0.120 0.000 1.071 113 M CA 3.087 58.590 55.300 0.339 0.000 1.093 113 M CB -0.700 32.102 32.600 0.336 0.000 1.345 113 M HN 0.952 nan 8.290 nan 0.000 0.403 114 G N -1.097 107.703 108.800 -0.000 0.000 2.422 114 G HA2 -0.112 3.845 3.960 -0.006 0.000 0.218 114 G HA3 -0.112 3.845 3.960 -0.006 0.000 0.218 114 G C 1.359 176.268 174.900 0.015 0.000 1.140 114 G CA 0.778 45.846 45.100 -0.054 0.000 0.775 114 G HN 0.626 nan 8.290 nan 0.000 0.545 115 G N 1.286 110.120 108.800 0.057 0.000 2.433 115 G HA2 0.002 3.958 3.960 -0.006 0.000 0.216 115 G HA3 0.002 3.958 3.960 -0.006 0.000 0.216 115 G C 2.087 177.060 174.900 0.121 0.000 1.186 115 G CA 1.585 46.738 45.100 0.089 0.000 0.779 115 G HN 0.615 nan 8.290 nan 0.000 0.543 116 A N 0.246 123.167 122.820 0.167 0.000 1.917 116 A HA -0.095 4.221 4.320 -0.006 0.000 0.219 116 A C 2.534 180.162 177.584 0.073 0.000 1.182 116 A CA 2.664 54.803 52.037 0.171 0.000 0.633 116 A CB -1.108 18.070 19.000 0.296 0.000 0.819 116 A HN 0.329 nan 8.150 nan 0.000 0.448 117 T N 0.230 114.805 114.554 0.036 0.000 2.652 117 T HA -0.052 4.295 4.350 -0.006 0.000 0.267 117 T C 2.261 177.009 174.700 0.081 0.000 1.039 117 T CA 1.859 63.967 62.100 0.014 0.000 1.153 117 T CB -0.564 68.279 68.868 -0.040 0.000 0.863 117 T HN 0.642 nan 8.240 nan 0.000 0.428 118 A N 1.116 123.977 122.820 0.069 0.000 1.908 118 A HA -0.020 4.297 4.320 -0.006 0.000 0.218 118 A C 2.348 180.028 177.584 0.160 0.000 1.181 118 A CA 1.286 53.381 52.037 0.095 0.000 0.627 118 A CB -0.942 18.098 19.000 0.066 0.000 0.818 118 A HN 0.467 nan 8.150 nan 0.000 0.445 119 L N -0.238 121.064 121.223 0.132 0.000 1.989 119 L HA -0.247 4.090 4.340 -0.006 0.000 0.211 119 L C 2.481 179.413 176.870 0.104 0.000 1.071 119 L CA 1.622 56.537 54.840 0.124 0.000 0.749 119 L CB -0.659 41.470 42.059 0.118 0.000 0.890 119 L HN 0.482 nan 8.230 nan 0.000 0.431 120 N N -0.443 118.307 118.700 0.084 0.000 2.166 120 N HA -0.223 4.513 4.740 -0.006 0.000 0.186 120 N C 1.885 177.416 175.510 0.035 0.000 1.019 120 N CA 1.479 54.546 53.050 0.028 0.000 0.856 120 N CB -0.212 38.271 38.487 -0.006 0.000 0.993 120 N HN 0.233 nan 8.380 nan 0.000 0.426 121 F N 2.078 122.041 119.950 0.022 0.000 2.102 121 F HA -0.147 4.375 4.527 -0.007 0.000 0.298 121 F C 2.425 178.271 175.800 0.077 0.000 1.105 121 F CA 1.398 59.464 58.000 0.110 0.000 1.239 121 F CB -0.168 38.919 39.000 0.144 0.000 0.991 121 F HN -0.025 nan 8.300 nan 0.000 0.474 122 A N 0.484 123.486 122.820 0.303 0.000 1.933 122 A HA -0.134 4.182 4.320 -0.006 0.000 0.218 122 A C 2.246 179.841 177.584 0.018 0.000 1.175 122 A CA 1.744 53.898 52.037 0.194 0.000 0.628 122 A CB -1.063 18.047 19.000 0.185 0.000 0.814 122 A HN 0.517 nan 8.150 nan 0.000 0.444 123 L N -0.809 120.392 121.223 -0.037 0.000 2.023 123 L HA -0.123 4.213 4.340 -0.006 0.000 0.205 123 L C 2.667 179.397 176.870 -0.234 0.000 1.073 123 L CA 1.199 55.980 54.840 -0.098 0.000 0.745 123 L CB -0.524 41.490 42.059 -0.076 0.000 0.900 123 L HN 0.314 nan 8.230 nan 0.000 0.435 124 E N -0.254 119.687 120.200 -0.431 0.000 2.106 124 E HA -0.121 4.225 4.350 -0.006 0.000 0.192 124 E C -0.008 176.031 176.600 -0.935 0.000 0.984 124 E CA 1.217 57.130 56.400 -0.811 0.000 0.806 124 E CB -0.010 28.949 29.700 -1.234 0.000 0.750 124 E HN 0.487 nan 8.360 nan 0.000 0.458 125 Y N 0.033 120.092 120.300 -0.401 0.000 2.511 125 Y HA 0.258 4.804 4.550 -0.006 0.000 0.356 125 Y C -1.778 173.961 175.900 -0.269 0.000 1.002 125 Y CA -2.339 55.498 58.100 -0.438 0.000 1.127 125 Y CB 1.021 38.993 38.460 -0.814 0.000 1.137 125 Y HN -0.032 nan 8.280 nan 0.000 0.652 126 P HA -0.137 nan 4.420 nan 0.000 0.223 126 P C 0.757 178.092 177.300 0.059 0.000 1.151 126 P CA 1.457 64.575 63.100 0.030 0.000 0.787 126 P CB 0.418 32.124 31.700 0.009 0.000 0.788 127 D N -0.489 119.939 120.400 0.046 0.000 2.347 127 D HA -0.109 4.528 4.640 -0.006 0.000 0.215 127 D C 1.353 177.694 176.300 0.067 0.000 0.976 127 D CA 0.562 54.590 54.000 0.047 0.000 0.884 127 D CB -0.368 40.450 40.800 0.030 0.000 0.915 127 D HN 0.128 nan 8.370 nan 0.000 0.526 128 R N 0.070 120.639 120.500 0.114 0.000 2.432 128 R HA 0.387 4.723 4.340 -0.006 0.000 0.260 128 R C 0.332 176.824 176.300 0.321 0.000 0.935 128 R CA -0.333 55.878 56.100 0.186 0.000 1.080 128 R CB 0.943 31.352 30.300 0.182 0.000 1.155 128 R HN 0.286 nan 8.270 nan 0.000 0.531 129 I N -0.298 120.446 120.570 0.291 0.000 2.530 129 I HA 0.396 4.562 4.170 -0.006 0.000 0.297 129 I C 0.607 176.768 176.117 0.074 0.000 1.011 129 I CA -0.562 60.872 61.300 0.222 0.000 1.107 129 I CB 2.005 40.212 38.000 0.345 0.000 1.285 129 I HN 0.084 nan 8.210 nan 0.000 0.436 130 G N 5.810 114.589 108.800 -0.036 0.000 2.722 130 G HA2 0.224 4.180 3.960 -0.006 0.000 0.201 130 G HA3 0.224 4.180 3.960 -0.006 0.000 0.201 130 G C -0.242 174.759 174.900 0.168 0.000 1.926 130 G CA -0.227 44.862 45.100 -0.018 0.000 0.872 130 G HN 0.507 nan 8.290 nan 0.000 0.581 131 K N -0.313 120.328 120.400 0.402 0.000 2.098 131 K HA 0.538 4.854 4.320 -0.006 0.000 0.261 131 K C -1.349 175.443 176.600 0.319 0.000 0.987 131 K CA -0.535 55.952 56.287 0.332 0.000 0.916 131 K CB 1.863 34.471 32.500 0.180 0.000 1.039 131 K HN 0.152 nan 8.250 nan 0.000 0.455 132 L N 3.874 125.298 121.223 0.335 0.000 2.305 132 L HA 0.468 4.805 4.340 -0.006 0.000 0.284 132 L C -1.491 175.533 176.870 0.256 0.000 1.013 132 L CA -0.366 54.625 54.840 0.251 0.000 0.819 132 L CB 1.048 43.234 42.059 0.211 0.000 1.227 132 L HN 0.474 nan 8.230 nan 0.000 0.417 133 I N 6.123 126.806 120.570 0.188 0.000 2.418 133 I HA 0.448 4.614 4.170 -0.006 0.000 0.287 133 I C -0.878 175.344 176.117 0.175 0.000 1.008 133 I CA -0.146 61.252 61.300 0.163 0.000 1.104 133 I CB 1.623 39.687 38.000 0.107 0.000 1.264 133 I HN 0.405 nan 8.210 nan 0.000 0.438 134 L N 6.813 128.157 121.223 0.203 0.000 2.356 134 L HA 0.641 4.977 4.340 -0.006 0.000 0.277 134 L C -0.923 176.046 176.870 0.164 0.000 0.996 134 L CA -0.699 54.239 54.840 0.164 0.000 0.822 134 L CB 1.697 43.851 42.059 0.158 0.000 1.256 134 L HN 0.487 nan 8.230 nan 0.000 0.413 135 M N 2.345 121.985 119.600 0.066 0.000 2.078 135 M HA 0.419 4.896 4.480 -0.006 0.000 0.320 135 M C 0.660 176.752 176.300 -0.346 0.000 0.969 135 M CA -0.286 54.983 55.300 -0.051 0.000 0.929 135 M CB 1.584 34.172 32.600 -0.020 0.000 1.504 135 M HN 0.680 nan 8.290 nan 0.000 0.419 136 G N 3.570 111.833 108.800 -0.894 0.000 2.412 136 G HA2 -0.176 3.781 3.960 -0.006 0.000 0.297 136 G HA3 -0.176 3.781 3.960 -0.006 0.000 0.297 136 G C -2.484 172.075 174.900 -0.568 0.000 0.965 136 G CA -0.808 43.366 45.100 -1.543 0.000 1.134 136 G HN 0.428 nan 8.290 nan 0.000 0.511 137 P HA 0.264 nan 4.420 nan 0.000 0.264 137 P C 1.048 178.484 177.300 0.226 0.000 1.193 137 P CA 0.885 64.027 63.100 0.069 0.000 0.763 137 P CB 0.771 32.565 31.700 0.156 0.000 0.810 138 G N 1.322 110.287 108.800 0.274 0.000 2.563 138 G HA2 0.439 4.396 3.960 -0.006 0.000 0.283 138 G HA3 0.439 4.396 3.960 -0.006 0.000 0.283 138 G C 0.860 175.984 174.900 0.373 0.000 1.309 138 G CA -0.094 45.201 45.100 0.325 0.000 1.022 138 G HN 0.738 nan 8.290 nan 0.000 0.501 139 G N -1.445 107.553 108.800 0.330 0.000 2.317 139 G HA2 -0.264 3.692 3.960 -0.006 0.000 0.227 139 G HA3 -0.264 3.692 3.960 -0.006 0.000 0.227 139 G C 1.059 176.109 174.900 0.251 0.000 1.042 139 G CA 0.361 45.698 45.100 0.394 0.000 0.623 139 G HN 0.860 nan 8.290 nan 0.000 0.509 140 L N 2.584 123.918 121.223 0.186 0.000 2.949 140 L HA 0.430 4.766 4.340 -0.006 0.000 0.263 140 L C 1.815 178.622 176.870 -0.106 0.000 1.190 140 L CA 0.760 55.581 54.840 -0.031 0.000 1.022 140 L CB -1.185 40.733 42.059 -0.234 0.000 1.313 140 L HN 1.259 nan 8.230 nan 0.000 0.413 141 G N 0.553 109.406 108.800 0.090 0.000 2.598 141 G HA2 -0.237 3.719 3.960 -0.006 0.000 0.244 141 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.244 141 G C -2.564 172.460 174.900 0.207 0.000 1.302 141 G CA -0.663 44.496 45.100 0.098 0.000 0.903 141 G HN 0.227 nan 8.290 nan 0.000 0.575 142 P HA 0.420 nan 4.420 nan 0.000 0.271 142 P C 0.044 177.493 177.300 0.250 0.000 1.216 142 P CA 0.407 63.588 63.100 0.135 0.000 0.776 142 P CB 1.440 33.170 31.700 0.050 0.000 0.881 143 S N 2.357 118.130 115.700 0.121 0.000 2.580 143 S HA 0.168 4.635 4.470 -0.006 0.000 0.274 143 S C 1.525 176.112 174.600 -0.022 0.000 1.329 143 S CA -0.582 57.649 58.200 0.052 0.000 1.036 143 S CB -0.032 63.123 63.200 -0.075 0.000 0.919 143 S HN 0.228 nan 8.310 nan 0.000 0.515 144 M N 3.639 123.180 119.600 -0.097 0.000 2.557 144 M HA 0.101 4.578 4.480 -0.006 0.000 0.259 144 M C 0.187 176.014 176.300 -0.789 0.000 1.086 144 M CA 1.237 56.267 55.300 -0.450 0.000 1.096 144 M CB -1.069 31.159 32.600 -0.620 0.000 1.424 144 M HN 0.751 nan 8.290 nan 0.000 0.488 145 F N -0.941 118.997 119.950 -0.020 0.000 2.671 145 F HA 0.394 4.907 4.527 -0.023 0.000 0.303 145 F C 1.133 176.919 175.800 -0.023 0.000 0.935 145 F CA -0.566 57.420 58.000 -0.023 0.000 1.136 145 F CB -0.373 38.610 39.000 -0.028 0.000 0.929 145 F HN -0.146 nan 8.300 nan 0.000 0.659 146 A N 2.490 125.389 122.820 0.132 0.000 2.309 146 A HA 0.554 4.870 4.320 -0.006 0.000 0.290 146 A C -2.364 175.235 177.584 0.025 0.000 1.206 146 A CA -1.388 50.688 52.037 0.066 0.000 0.850 146 A CB -0.614 18.404 19.000 0.030 0.000 1.118 146 A HN -0.090 nan 8.150 nan 0.000 0.523 147 P HA 0.212 nan 4.420 nan 0.000 0.266 147 P C -0.445 176.854 177.300 -0.001 0.000 1.195 147 P CA 0.568 63.673 63.100 0.008 0.000 0.768 147 P CB 0.359 32.067 31.700 0.013 0.000 0.838 148 M N 2.863 122.457 119.600 -0.010 0.000 2.457 148 M HA 0.383 4.860 4.480 -0.006 0.000 0.300 148 M C -2.125 174.162 176.300 -0.021 0.000 1.141 148 M CA -1.906 53.382 55.300 -0.020 0.000 0.901 148 M CB 1.935 34.521 32.600 -0.024 0.000 1.687 148 M HN 0.287 nan 8.290 nan 0.000 0.449 149 P HA 0.174 nan 4.420 nan 0.000 0.268 149 P C -0.878 176.412 177.300 -0.017 0.000 1.205 149 P CA -0.090 62.995 63.100 -0.025 0.000 0.771 149 P CB 0.453 32.148 31.700 -0.010 0.000 0.858 150 M N 1.182 120.753 119.600 -0.048 0.000 2.240 150 M HA -0.009 4.467 4.480 -0.006 0.000 0.317 150 M C 1.772 178.081 176.300 0.016 0.000 1.087 150 M CA 0.409 55.691 55.300 -0.031 0.000 1.176 150 M CB -0.179 32.367 32.600 -0.090 0.000 1.439 150 M HN 0.616 nan 8.290 nan 0.000 0.452 151 E N 1.582 121.815 120.200 0.056 0.000 2.086 151 E HA -0.201 4.145 4.350 -0.006 0.000 0.200 151 E C 1.646 178.337 176.600 0.152 0.000 1.012 151 E CA 1.874 58.328 56.400 0.091 0.000 0.812 151 E CB -0.053 29.703 29.700 0.092 0.000 0.743 151 E HN 0.977 nan 8.360 nan 0.000 0.453 152 G N 0.529 109.469 108.800 0.234 0.000 2.511 152 G HA2 -0.135 3.821 3.960 -0.006 0.000 0.217 152 G HA3 -0.135 3.821 3.960 -0.006 0.000 0.217 152 G C 1.460 176.619 174.900 0.430 0.000 1.133 152 G CA 0.181 45.588 45.100 0.511 0.000 0.792 152 G HN 0.161 nan 8.290 nan 0.000 0.539 153 I N 1.142 121.743 120.570 0.051 0.000 2.202 153 I HA -0.070 4.096 4.170 -0.006 0.000 0.242 153 I C 2.560 178.858 176.117 0.302 0.000 1.091 153 I CA 1.091 62.419 61.300 0.046 0.000 1.368 153 I CB -0.929 37.017 38.000 -0.090 0.000 1.058 153 I HN 0.193 nan 8.210 nan 0.000 0.410 154 K N 0.647 121.182 120.400 0.224 0.000 2.044 154 K HA -0.185 4.132 4.320 -0.006 0.000 0.210 154 K C 2.200 178.945 176.600 0.242 0.000 1.049 154 K CA 1.310 57.735 56.287 0.231 0.000 0.927 154 K CB -0.380 32.196 32.500 0.126 0.000 0.713 154 K HN 0.268 nan 8.250 nan 0.000 0.443 155 L N 1.096 122.433 121.223 0.190 0.000 2.093 155 L HA -0.158 4.178 4.340 -0.006 0.000 0.208 155 L C 2.515 179.461 176.870 0.128 0.000 1.085 155 L CA 0.592 55.505 54.840 0.120 0.000 0.755 155 L CB -0.311 41.768 42.059 0.034 0.000 0.904 155 L HN 0.230 nan 8.230 nan 0.000 0.435 156 L N -1.157 120.208 121.223 0.237 0.000 2.012 156 L HA -0.271 4.065 4.340 -0.006 0.000 0.210 156 L C 2.395 179.337 176.870 0.120 0.000 1.073 156 L CA 1.736 56.680 54.840 0.173 0.000 0.748 156 L CB -0.260 41.998 42.059 0.332 0.000 0.891 156 L HN 0.037 nan 8.230 nan 0.000 0.431 157 F N 0.369 120.492 119.950 0.288 0.000 2.163 157 F HA -0.149 4.373 4.527 -0.008 0.000 0.297 157 F C 2.631 178.567 175.800 0.226 0.000 1.094 157 F CA 1.741 59.928 58.000 0.311 0.000 1.290 157 F CB -0.460 38.677 39.000 0.230 0.000 1.017 157 F HN 0.043 nan 8.300 nan 0.000 0.483 158 K N 0.365 120.952 120.400 0.311 0.000 2.044 158 K HA -0.243 4.073 4.320 -0.006 0.000 0.210 158 K C 2.146 178.830 176.600 0.140 0.000 1.049 158 K CA 1.634 58.035 56.287 0.190 0.000 0.927 158 K CB -0.544 32.028 32.500 0.119 0.000 0.713 158 K HN 0.197 nan 8.250 nan 0.000 0.443 159 L N 0.685 121.950 121.223 0.069 0.000 2.017 159 L HA -0.166 4.170 4.340 -0.006 0.000 0.208 159 L C 1.945 178.813 176.870 -0.003 0.000 1.073 159 L CA 1.665 56.497 54.840 -0.013 0.000 0.745 159 L CB -0.705 41.279 42.059 -0.124 0.000 0.894 159 L HN 0.254 nan 8.230 nan 0.000 0.432 160 Y N -0.665 119.662 120.300 0.045 0.000 2.139 160 Y HA -0.347 4.198 4.550 -0.007 0.000 0.282 160 Y C 2.427 178.396 175.900 0.114 0.000 1.179 160 Y CA 1.708 59.841 58.100 0.054 0.000 1.161 160 Y CB -0.349 38.140 38.460 0.049 0.000 0.970 160 Y HN 0.370 nan 8.280 nan 0.000 0.511 161 A N -0.283 122.719 122.820 0.304 0.000 1.956 161 A HA 0.022 4.338 4.320 -0.006 0.000 0.212 161 A C 0.558 178.241 177.584 0.165 0.000 1.188 161 A CA 0.669 52.847 52.037 0.234 0.000 0.675 161 A CB -0.072 19.066 19.000 0.231 0.000 0.845 161 A HN 0.438 nan 8.150 nan 0.000 0.455 162 E N 1.457 121.743 120.200 0.144 0.000 3.037 162 E HA 0.262 4.609 4.350 -0.006 0.000 0.220 162 E C -2.847 173.825 176.600 0.119 0.000 1.142 162 E CA -2.254 54.216 56.400 0.116 0.000 0.888 162 E CB 0.818 30.573 29.700 0.092 0.000 1.329 162 E HN 0.309 nan 8.360 nan 0.000 0.409 163 P HA -0.012 nan 4.420 nan 0.000 0.271 163 P C -0.348 177.144 177.300 0.319 0.000 1.220 163 P CA 0.203 63.433 63.100 0.217 0.000 0.768 163 P CB 1.233 33.052 31.700 0.198 0.000 0.848 164 S N 1.880 117.741 115.700 0.269 0.000 2.567 164 S HA 0.169 4.635 4.470 -0.006 0.000 0.270 164 S C 0.242 174.575 174.600 -0.446 0.000 1.152 164 S CA -0.654 57.534 58.200 -0.021 0.000 0.835 164 S CB 0.627 63.810 63.200 -0.027 0.000 1.115 164 S HN 0.333 nan 8.310 nan 0.000 0.459 165 Y N 1.125 120.767 120.300 -1.096 0.000 2.224 165 Y HA -0.000 4.547 4.550 -0.005 0.000 0.289 165 Y C 2.296 177.922 175.900 -0.456 0.000 1.146 165 Y CA 2.393 59.897 58.100 -0.994 0.000 1.182 165 Y CB -0.075 37.771 38.460 -1.023 0.000 0.983 165 Y HN 0.914 nan 8.280 nan 0.000 0.524 166 E N -0.770 119.314 120.200 -0.193 0.000 2.072 166 E HA -0.135 4.212 4.350 -0.006 0.000 0.191 166 E C 2.156 178.655 176.600 -0.168 0.000 0.985 166 E CA 2.019 58.333 56.400 -0.144 0.000 0.801 166 E CB -0.352 29.300 29.700 -0.080 0.000 0.750 166 E HN 0.382 nan 8.360 nan 0.000 0.452 167 T N 0.906 115.375 114.554 -0.143 0.000 2.904 167 T HA -0.100 4.247 4.350 -0.006 0.000 0.267 167 T C 1.703 176.296 174.700 -0.178 0.000 1.059 167 T CA 0.956 62.984 62.100 -0.120 0.000 1.137 167 T CB -0.269 68.566 68.868 -0.054 0.000 0.879 167 T HN 0.119 nan 8.240 nan 0.000 0.467 168 L N 1.876 122.971 121.223 -0.214 0.000 2.012 168 L HA -0.042 4.294 4.340 -0.006 0.000 0.210 168 L C 2.323 178.991 176.870 -0.336 0.000 1.073 168 L CA 1.970 56.657 54.840 -0.255 0.000 0.748 168 L CB -0.595 41.325 42.059 -0.231 0.000 0.891 168 L HN 0.077 nan 8.230 nan 0.000 0.431 169 K N -0.917 119.253 120.400 -0.384 0.000 2.032 169 K HA -0.249 4.068 4.320 -0.006 0.000 0.209 169 K C 2.138 178.575 176.600 -0.272 0.000 1.048 169 K CA 2.008 58.090 56.287 -0.342 0.000 0.927 169 K CB -0.251 32.056 32.500 -0.323 0.000 0.712 169 K HN 0.557 nan 8.250 nan 0.000 0.441 170 Q N 0.217 119.881 119.800 -0.228 0.000 2.077 170 Q HA -0.226 4.110 4.340 -0.006 0.000 0.206 170 Q C 2.211 178.058 176.000 -0.254 0.000 0.989 170 Q CA 2.194 57.883 55.803 -0.191 0.000 0.853 170 Q CB -0.151 28.505 28.738 -0.137 0.000 0.907 170 Q HN 0.461 nan 8.270 nan 0.000 0.418 171 M N 0.397 119.794 119.600 -0.338 0.000 2.086 171 M HA -0.189 4.287 4.480 -0.006 0.000 0.261 171 M C 1.874 177.678 176.300 -0.827 0.000 1.067 171 M CA 1.492 56.457 55.300 -0.559 0.000 1.116 171 M CB -0.003 32.237 32.600 -0.599 0.000 1.348 171 M HN 0.214 nan 8.290 nan 0.000 0.407 172 L N -0.120 120.711 121.223 -0.653 0.000 2.083 172 L HA -0.240 4.097 4.340 -0.006 0.000 0.209 172 L C 2.434 179.072 176.870 -0.387 0.000 1.083 172 L CA 1.399 55.893 54.840 -0.577 0.000 0.752 172 L CB -0.960 40.861 42.059 -0.397 0.000 0.899 172 L HN 0.473 nan 8.230 nan 0.000 0.433 173 Q N -0.595 119.031 119.800 -0.291 0.000 2.234 173 Q HA -0.161 4.175 4.340 -0.006 0.000 0.206 173 Q C 2.252 178.165 176.000 -0.146 0.000 0.980 173 Q CA 1.189 56.878 55.803 -0.190 0.000 0.869 173 Q CB -0.004 28.640 28.738 -0.156 0.000 0.912 173 Q HN 0.403 nan 8.270 nan 0.000 0.436 174 V N -0.484 119.337 119.914 -0.155 0.000 2.599 174 V HA -0.124 3.992 4.120 -0.006 0.000 0.245 174 V C 1.618 177.786 176.094 0.124 0.000 1.046 174 V CA 0.898 63.191 62.300 -0.011 0.000 1.065 174 V CB -0.343 31.497 31.823 0.027 0.000 0.703 174 V HN 0.265 nan 8.190 nan 0.000 0.464 175 F N 0.397 120.202 119.950 -0.241 0.000 2.269 175 F HA 0.064 4.588 4.527 -0.005 0.000 0.301 175 F C 1.067 176.604 175.800 -0.438 0.000 1.082 175 F CA 0.554 58.301 58.000 -0.421 0.000 1.360 175 F CB -0.509 38.021 39.000 -0.783 0.000 1.041 175 F HN 0.063 nan 8.300 nan 0.000 0.512 176 L N -1.466 119.671 121.223 -0.143 0.000 2.322 176 L HA 0.159 4.496 4.340 -0.006 0.000 0.281 176 L C 1.028 177.919 176.870 0.035 0.000 1.014 176 L CA -0.800 53.980 54.840 -0.099 0.000 0.815 176 L CB 1.635 43.614 42.059 -0.132 0.000 1.247 176 L HN -0.075 nan 8.230 nan 0.000 0.421 177 Y N 1.768 122.079 120.300 0.018 0.000 2.109 177 Y HA -0.137 4.409 4.550 -0.007 0.000 0.285 177 Y C 1.228 177.149 175.900 0.034 0.000 1.131 177 Y CA 1.211 59.337 58.100 0.043 0.000 1.121 177 Y CB 0.278 38.788 38.460 0.082 0.000 0.987 177 Y HN 0.591 nan 8.280 nan 0.000 0.495 178 D N 0.792 121.296 120.400 0.173 0.000 2.344 178 D HA 0.000 4.637 4.640 -0.006 0.000 0.253 178 D C 0.707 177.013 176.300 0.010 0.000 1.255 178 D CA 0.061 54.100 54.000 0.065 0.000 0.894 178 D CB 0.895 41.783 40.800 0.146 0.000 1.067 178 D HN 0.365 nan 8.370 nan 0.000 0.492 179 Q N 1.890 121.651 119.800 -0.064 0.000 2.181 179 Q HA -0.158 4.178 4.340 -0.006 0.000 0.205 179 Q C 1.788 177.783 176.000 -0.008 0.000 0.980 179 Q CA 1.211 56.982 55.803 -0.053 0.000 0.862 179 Q CB -0.567 28.122 28.738 -0.081 0.000 0.905 179 Q HN 0.627 nan 8.270 nan 0.000 0.429 180 S N -0.099 115.604 115.700 0.006 0.000 2.595 180 S HA -0.057 4.409 4.470 -0.006 0.000 0.235 180 S C 1.521 176.159 174.600 0.064 0.000 0.974 180 S CA 0.293 58.508 58.200 0.025 0.000 0.942 180 S CB -0.061 63.148 63.200 0.016 0.000 0.766 180 S HN 0.143 nan 8.310 nan 0.000 0.536 181 L N 0.989 122.276 121.223 0.106 0.000 2.591 181 L HA 0.447 4.783 4.340 -0.006 0.000 0.228 181 L C 0.544 177.578 176.870 0.273 0.000 1.133 181 L CA 0.515 55.488 54.840 0.222 0.000 0.880 181 L CB -0.389 41.873 42.059 0.337 0.000 1.033 181 L HN 0.428 nan 8.230 nan 0.000 0.450 182 I N 0.454 121.098 120.570 0.124 0.000 2.206 182 I HA 0.075 4.241 4.170 -0.006 0.000 0.292 182 I C 0.694 176.847 176.117 0.061 0.000 1.156 182 I CA -0.310 61.026 61.300 0.060 0.000 1.356 182 I CB -0.413 37.563 38.000 -0.039 0.000 1.494 182 I HN 0.143 nan 8.210 nan 0.000 0.601 183 T N -0.402 114.222 114.554 0.116 0.000 2.828 183 T HA 0.179 4.525 4.350 -0.006 0.000 0.290 183 T C 1.245 175.996 174.700 0.086 0.000 1.019 183 T CA -0.670 61.492 62.100 0.103 0.000 1.031 183 T CB 1.557 70.508 68.868 0.139 0.000 1.001 183 T HN 0.390 nan 8.240 nan 0.000 0.531 184 E N 0.651 120.905 120.200 0.090 0.000 2.097 184 E HA -0.247 4.100 4.350 -0.006 0.000 0.196 184 E C 1.879 178.553 176.600 0.124 0.000 1.000 184 E CA 1.787 58.258 56.400 0.118 0.000 0.804 184 E CB -0.236 29.527 29.700 0.104 0.000 0.740 184 E HN 0.962 nan 8.360 nan 0.000 0.454 185 E N 0.756 121.020 120.200 0.108 0.000 2.058 185 E HA -0.209 4.137 4.350 -0.006 0.000 0.194 185 E C 2.260 178.919 176.600 0.100 0.000 0.997 185 E CA 0.883 57.344 56.400 0.102 0.000 0.801 185 E CB -0.092 29.669 29.700 0.100 0.000 0.746 185 E HN 0.114 nan 8.360 nan 0.000 0.450 186 L N 0.859 122.149 121.223 0.111 0.000 1.994 186 L HA -0.158 4.178 4.340 -0.006 0.000 0.208 186 L C 2.286 179.181 176.870 0.042 0.000 1.071 186 L CA 1.573 56.462 54.840 0.082 0.000 0.745 186 L CB -0.459 41.656 42.059 0.093 0.000 0.892 186 L HN 0.247 nan 8.230 nan 0.000 0.431 187 L N -0.950 120.282 121.223 0.015 0.000 2.012 187 L HA -0.287 4.050 4.340 -0.006 0.000 0.210 187 L C 2.664 179.596 176.870 0.103 0.000 1.073 187 L CA 1.725 56.523 54.840 -0.070 0.000 0.748 187 L CB -0.639 41.277 42.059 -0.239 0.000 0.891 187 L HN 0.392 nan 8.230 nan 0.000 0.431 188 Q N -0.547 119.391 119.800 0.230 0.000 2.119 188 Q HA -0.135 4.201 4.340 -0.006 0.000 0.201 188 Q C 2.293 178.430 176.000 0.228 0.000 0.972 188 Q CA 1.335 57.330 55.803 0.320 0.000 0.847 188 Q CB -0.340 28.530 28.738 0.220 0.000 0.903 188 Q HN 0.618 nan 8.270 nan 0.000 0.433 189 G N 0.434 109.315 108.800 0.135 0.000 2.408 189 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.217 189 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.217 189 G C 1.459 176.408 174.900 0.082 0.000 1.150 189 G CA 0.459 45.608 45.100 0.083 0.000 0.776 189 G HN 0.126 nan 8.290 nan 0.000 0.542 190 R N -0.756 119.801 120.500 0.095 0.000 2.090 190 R HA 0.036 4.373 4.340 -0.006 0.000 0.228 190 R C 2.146 178.544 176.300 0.162 0.000 1.110 190 R CA 0.921 57.073 56.100 0.086 0.000 0.973 190 R CB -0.459 29.873 30.300 0.055 0.000 0.869 190 R HN 0.584 nan 8.270 nan 0.000 0.440 191 W N 1.012 122.321 121.300 0.014 0.000 2.338 191 W HA -0.240 4.416 4.660 -0.007 0.000 0.304 191 W C 1.408 177.953 176.519 0.042 0.000 1.212 191 W CA 1.540 58.921 57.345 0.061 0.000 1.264 191 W CB 0.106 29.696 29.460 0.216 0.000 1.142 191 W HN 0.154 nan 8.180 nan 0.000 0.512 192 E N 0.583 120.798 120.200 0.024 0.000 2.072 192 E HA -0.147 4.199 4.350 -0.006 0.000 0.191 192 E C 2.258 178.774 176.600 -0.140 0.000 0.985 192 E CA 2.050 58.386 56.400 -0.107 0.000 0.801 192 E CB -0.644 29.049 29.700 -0.011 0.000 0.750 192 E HN 0.170 nan 8.360 nan 0.000 0.452 193 A N 0.271 123.048 122.820 -0.072 0.000 1.933 193 A HA -0.156 4.161 4.320 -0.006 0.000 0.218 193 A C 2.262 179.788 177.584 -0.097 0.000 1.175 193 A CA 1.346 53.350 52.037 -0.056 0.000 0.628 193 A CB -0.631 18.364 19.000 -0.007 0.000 0.814 193 A HN 0.328 nan 8.150 nan 0.000 0.444 194 I N -0.827 119.643 120.570 -0.167 0.000 2.163 194 I HA -0.292 3.875 4.170 -0.006 0.000 0.240 194 I C 2.820 178.715 176.117 -0.371 0.000 1.081 194 I CA 1.502 62.654 61.300 -0.248 0.000 1.353 194 I CB -0.376 37.462 38.000 -0.270 0.000 1.054 194 I HN 0.414 nan 8.210 nan 0.000 0.407 195 Q N 0.032 119.485 119.800 -0.579 0.000 2.167 195 Q HA -0.225 4.112 4.340 -0.006 0.000 0.202 195 Q C 2.302 178.128 176.000 -0.290 0.000 0.970 195 Q CA 1.208 56.689 55.803 -0.536 0.000 0.855 195 Q CB -0.138 28.203 28.738 -0.661 0.000 0.911 195 Q HN 0.410 nan 8.270 nan 0.000 0.438 196 R N 0.398 120.762 120.500 -0.226 0.000 2.153 196 R HA -0.065 4.272 4.340 -0.006 0.000 0.218 196 R C 0.133 176.341 176.300 -0.152 0.000 1.072 196 R CA 0.821 56.827 56.100 -0.157 0.000 0.990 196 R CB 0.423 30.651 30.300 -0.120 0.000 0.889 196 R HN 0.069 nan 8.270 nan 0.000 0.452 197 Q N -0.626 119.078 119.800 -0.160 0.000 2.928 197 Q HA 0.226 4.562 4.340 -0.006 0.000 0.353 197 Q C -2.215 173.683 176.000 -0.171 0.000 0.870 197 Q CA -1.580 54.089 55.803 -0.224 0.000 0.963 197 Q CB 2.069 30.602 28.738 -0.343 0.000 1.419 197 Q HN 0.146 nan 8.270 nan 0.000 0.396 198 P HA -0.268 nan 4.420 nan 0.000 0.217 198 P C 1.190 178.476 177.300 -0.023 0.000 1.148 198 P CA 1.254 64.314 63.100 -0.067 0.000 0.828 198 P CB 0.326 31.987 31.700 -0.065 0.000 0.783 199 E N -0.452 119.706 120.200 -0.070 0.000 2.097 199 E HA -0.276 4.071 4.350 -0.006 0.000 0.196 199 E C 1.631 178.267 176.600 0.059 0.000 1.000 199 E CA 1.651 58.034 56.400 -0.028 0.000 0.804 199 E CB -1.585 28.073 29.700 -0.070 0.000 0.740 199 E HN 0.354 nan 8.360 nan 0.000 0.454 200 H N 0.706 119.786 119.070 0.017 0.000 2.390 200 H HA -0.076 4.477 4.556 -0.006 0.000 0.298 200 H C 2.219 177.590 175.328 0.070 0.000 1.106 200 H CA 1.486 57.535 56.048 0.002 0.000 1.297 200 H CB -0.328 29.387 29.762 -0.078 0.000 1.375 200 H HN 0.136 nan 8.280 nan 0.000 0.509 201 L N 0.589 121.962 121.223 0.249 0.000 1.988 201 L HA -0.124 4.213 4.340 -0.006 0.000 0.207 201 L C 2.562 179.580 176.870 0.247 0.000 1.071 201 L CA 1.622 56.678 54.840 0.360 0.000 0.744 201 L CB -0.707 41.538 42.059 0.309 0.000 0.893 201 L HN 0.094 nan 8.230 nan 0.000 0.433 202 K N -0.137 120.368 120.400 0.175 0.000 2.103 202 K HA -0.183 4.134 4.320 -0.006 0.000 0.207 202 K C 1.892 178.565 176.600 0.122 0.000 1.048 202 K CA 1.517 57.885 56.287 0.136 0.000 0.930 202 K CB -0.224 32.335 32.500 0.098 0.000 0.716 202 K HN 0.234 nan 8.250 nan 0.000 0.444 203 N N -0.302 118.476 118.700 0.131 0.000 2.244 203 N HA -0.129 4.608 4.740 -0.006 0.000 0.183 203 N C 1.474 177.037 175.510 0.089 0.000 1.016 203 N CA 1.080 54.200 53.050 0.117 0.000 0.866 203 N CB -0.348 38.231 38.487 0.154 0.000 0.980 203 N HN 0.236 nan 8.380 nan 0.000 0.430 204 F N 1.310 121.198 119.950 -0.104 0.000 2.146 204 F HA -0.014 4.509 4.527 -0.008 0.000 0.298 204 F C 1.931 177.637 175.800 -0.157 0.000 1.096 204 F CA 0.994 58.850 58.000 -0.241 0.000 1.275 204 F CB -0.123 38.416 39.000 -0.769 0.000 1.008 204 F HN -0.071 nan 8.300 nan 0.000 0.480 205 L N -0.232 121.045 121.223 0.091 0.000 2.093 205 L HA -0.203 4.133 4.340 -0.006 0.000 0.208 205 L C 2.343 179.262 176.870 0.082 0.000 1.085 205 L CA 1.112 56.049 54.840 0.162 0.000 0.755 205 L CB -0.638 41.551 42.059 0.218 0.000 0.904 205 L HN 0.161 nan 8.230 nan 0.000 0.435 206 I N -0.615 119.987 120.570 0.054 0.000 2.127 206 I HA -0.302 3.864 4.170 -0.006 0.000 0.241 206 I C 2.605 178.724 176.117 0.003 0.000 1.075 206 I CA 1.505 62.827 61.300 0.036 0.000 1.334 206 I CB -0.405 37.621 38.000 0.044 0.000 1.040 206 I HN 0.171 nan 8.210 nan 0.000 0.405 207 S N 1.009 116.685 115.700 -0.040 0.000 2.383 207 S HA -0.218 4.248 4.470 -0.006 0.000 0.229 207 S C 2.242 176.799 174.600 -0.072 0.000 1.030 207 S CA 1.298 59.456 58.200 -0.070 0.000 1.002 207 S CB -0.563 62.562 63.200 -0.124 0.000 0.829 207 S HN 0.560 nan 8.310 nan 0.000 0.467 208 A N 1.728 124.480 122.820 -0.113 0.000 1.902 208 A HA -0.153 4.163 4.320 -0.006 0.000 0.217 208 A C 2.238 179.847 177.584 0.041 0.000 1.181 208 A CA 1.234 53.271 52.037 -0.000 0.000 0.623 208 A CB -0.515 18.605 19.000 0.199 0.000 0.818 208 A HN 0.390 nan 8.150 nan 0.000 0.443 209 Q N 0.003 119.821 119.800 0.029 0.000 2.124 209 Q HA -0.141 4.195 4.340 -0.006 0.000 0.202 209 Q C 1.821 177.833 176.000 0.020 0.000 0.977 209 Q CA 1.655 57.470 55.803 0.019 0.000 0.850 209 Q CB -0.328 28.423 28.738 0.021 0.000 0.901 209 Q HN 0.735 nan 8.270 nan 0.000 0.429 210 K N -0.086 120.325 120.400 0.019 0.000 2.288 210 K HA 0.111 4.428 4.320 -0.006 0.000 0.201 210 K C 0.426 177.045 176.600 0.032 0.000 1.048 210 K CA 0.757 57.055 56.287 0.018 0.000 0.956 210 K CB 0.449 32.954 32.500 0.009 0.000 0.746 210 K HN 0.005 nan 8.250 nan 0.000 0.461 211 A N 2.015 124.870 122.820 0.058 0.000 2.839 211 A HA 0.326 4.643 4.320 -0.006 0.000 0.303 211 A C -2.866 174.827 177.584 0.181 0.000 1.181 211 A CA -1.306 50.795 52.037 0.107 0.000 0.808 211 A CB 0.522 19.580 19.000 0.098 0.000 1.391 211 A HN -0.134 nan 8.150 nan 0.000 0.433 212 P HA 0.122 nan 4.420 nan 0.000 0.271 212 P C 1.232 178.594 177.300 0.104 0.000 1.233 212 P CA -0.491 62.660 63.100 0.085 0.000 0.789 212 P CB 0.699 32.413 31.700 0.025 0.000 0.951 213 L N 2.172 123.324 121.223 -0.118 0.000 2.187 213 L HA -0.189 4.147 4.340 -0.006 0.000 0.213 213 L C 1.966 178.739 176.870 -0.162 0.000 1.100 213 L CA 2.221 56.752 54.840 -0.514 0.000 0.765 213 L CB -1.659 40.103 42.059 -0.494 0.000 0.904 213 L HN 0.409 nan 8.230 nan 0.000 0.437 214 S N -2.429 113.259 115.700 -0.021 0.000 2.469 214 S HA -0.176 4.290 4.470 -0.006 0.000 0.238 214 S C 1.780 176.450 174.600 0.116 0.000 0.998 214 S CA 1.285 59.509 58.200 0.039 0.000 0.957 214 S CB -1.238 61.976 63.200 0.022 0.000 0.764 214 S HN 0.691 nan 8.310 nan 0.000 0.514 215 T N -4.070 110.607 114.554 0.205 0.000 3.060 215 T HA 0.153 4.500 4.350 -0.006 0.000 0.249 215 T C 0.954 175.842 174.700 0.314 0.000 1.079 215 T CA -0.294 61.938 62.100 0.220 0.000 1.013 215 T CB -0.525 68.454 68.868 0.186 0.000 0.975 215 T HN 0.468 nan 8.240 nan 0.000 0.518 216 W N 2.330 123.656 121.300 0.043 0.000 2.595 216 W HA 0.343 5.000 4.660 -0.005 0.000 0.257 216 W C 0.569 177.117 176.519 0.048 0.000 1.267 216 W CA -0.980 56.396 57.345 0.052 0.000 1.300 216 W CB -0.742 28.765 29.460 0.079 0.000 1.120 216 W HN 0.257 nan 8.180 nan 0.000 0.618 217 D N 0.648 121.206 120.400 0.263 0.000 2.363 217 D HA 0.028 4.664 4.640 -0.006 0.000 0.263 217 D C 0.960 177.325 176.300 0.108 0.000 1.258 217 D CA 0.298 54.394 54.000 0.160 0.000 0.907 217 D CB 1.122 41.984 40.800 0.103 0.000 1.107 217 D HN 0.056 nan 8.370 nan 0.000 0.495 218 V N 1.300 121.272 119.914 0.097 0.000 3.376 218 V HA 0.107 4.224 4.120 -0.006 0.000 0.313 218 V C 1.627 177.747 176.094 0.043 0.000 1.393 218 V CA 0.063 62.400 62.300 0.061 0.000 1.125 218 V CB -0.291 31.568 31.823 0.059 0.000 1.037 218 V HN 0.429 nan 8.190 nan 0.000 0.440 219 T N 2.037 116.610 114.554 0.033 0.000 2.685 219 T HA -0.230 4.117 4.350 -0.006 0.000 0.268 219 T C 2.042 176.753 174.700 0.019 0.000 1.034 219 T CA 2.495 64.605 62.100 0.016 0.000 1.149 219 T CB -0.414 68.448 68.868 -0.010 0.000 0.860 219 T HN 0.857 nan 8.240 nan 0.000 0.449 220 A N 0.949 123.779 122.820 0.016 0.000 2.178 220 A HA -0.023 4.293 4.320 -0.006 0.000 0.218 220 A C 2.190 179.782 177.584 0.013 0.000 1.157 220 A CA 0.997 53.041 52.037 0.012 0.000 0.689 220 A CB -0.327 18.678 19.000 0.008 0.000 0.787 220 A HN 0.446 nan 8.150 nan 0.000 0.465 221 R N -0.948 119.562 120.500 0.016 0.000 2.397 221 R HA 0.344 4.680 4.340 -0.006 0.000 0.241 221 R C 1.145 177.459 176.300 0.023 0.000 0.914 221 R CA -0.184 55.924 56.100 0.013 0.000 1.071 221 R CB -0.068 30.234 30.300 0.002 0.000 1.116 221 R HN 0.437 nan 8.270 nan 0.000 0.524 222 L N -0.206 121.038 121.223 0.034 0.000 2.129 222 L HA -0.138 4.198 4.340 -0.006 0.000 0.212 222 L C 2.289 179.187 176.870 0.047 0.000 1.087 222 L CA 1.542 56.411 54.840 0.047 0.000 0.757 222 L CB -0.524 41.569 42.059 0.057 0.000 0.896 222 L HN 0.347 nan 8.230 nan 0.000 0.434 223 G N -0.642 108.182 108.800 0.040 0.000 2.509 223 G HA2 -0.181 3.775 3.960 -0.006 0.000 0.218 223 G HA3 -0.181 3.775 3.960 -0.006 0.000 0.218 223 G C 1.370 176.289 174.900 0.032 0.000 1.124 223 G CA 0.249 45.372 45.100 0.039 0.000 0.776 223 G HN 0.462 nan 8.290 nan 0.000 0.547 224 E N -0.267 119.948 120.200 0.025 0.000 2.285 224 E HA 0.069 4.415 4.350 -0.006 0.000 0.194 224 E C 0.509 177.125 176.600 0.027 0.000 0.997 224 E CA -0.153 56.257 56.400 0.018 0.000 0.845 224 E CB 0.157 29.859 29.700 0.003 0.000 0.782 224 E HN 0.408 nan 8.360 nan 0.000 0.491 225 I N 2.168 122.762 120.570 0.040 0.000 2.581 225 I HA -0.058 4.109 4.170 -0.006 0.000 0.285 225 I C 1.058 177.212 176.117 0.062 0.000 1.129 225 I CA 0.593 61.927 61.300 0.056 0.000 1.397 225 I CB 0.567 38.611 38.000 0.073 0.000 1.399 225 I HN -0.066 nan 8.210 nan 0.000 0.537 226 K N 4.834 125.272 120.400 0.063 0.000 2.355 226 K HA 0.270 4.587 4.320 -0.006 0.000 0.198 226 K C 0.690 177.338 176.600 0.080 0.000 1.039 226 K CA -0.189 56.135 56.287 0.062 0.000 1.075 226 K CB 0.652 33.181 32.500 0.048 0.000 0.870 226 K HN 0.715 nan 8.250 nan 0.000 0.540 227 A N 2.236 125.117 122.820 0.101 0.000 2.546 227 A HA 0.008 4.325 4.320 -0.006 0.000 0.243 227 A C -0.303 177.373 177.584 0.154 0.000 1.063 227 A CA 0.204 52.319 52.037 0.131 0.000 0.757 227 A CB -0.011 19.084 19.000 0.159 0.000 0.991 227 A HN 0.175 nan 8.150 nan 0.000 0.503 228 K N 1.754 122.254 120.400 0.166 0.000 2.447 228 K HA 0.202 4.519 4.320 -0.006 0.000 0.281 228 K C -0.295 176.553 176.600 0.413 0.000 1.031 228 K CA 0.728 57.156 56.287 0.236 0.000 1.019 228 K CB 0.295 32.890 32.500 0.159 0.000 0.918 228 K HN 0.698 nan 8.250 nan 0.000 0.476 229 T N 3.415 118.182 114.554 0.355 0.000 2.807 229 T HA 0.316 4.663 4.350 -0.006 0.000 0.279 229 T C -1.171 173.572 174.700 0.071 0.000 0.993 229 T CA -0.562 61.692 62.100 0.255 0.000 0.970 229 T CB 0.457 69.415 68.868 0.150 0.000 0.950 229 T HN 0.342 nan 8.240 nan 0.000 0.441 230 F N 4.219 123.973 119.950 -0.326 0.000 2.402 230 F HA 0.630 5.157 4.527 0.000 0.000 0.355 230 F C -0.835 174.839 175.800 -0.209 0.000 1.123 230 F CA -1.098 56.552 58.000 -0.584 0.000 1.021 230 F CB 0.436 38.624 39.000 -1.353 0.000 1.160 230 F HN 0.432 nan 8.300 nan 0.000 0.451 231 I N 5.169 125.557 120.570 -0.304 0.000 2.359 231 I HA 0.399 4.565 4.170 -0.006 0.000 0.294 231 I C -0.063 176.060 176.117 0.011 0.000 0.987 231 I CA -0.475 60.823 61.300 -0.003 0.000 1.225 231 I CB 1.798 39.838 38.000 0.068 0.000 1.366 231 I HN 0.595 nan 8.210 nan 0.000 0.466 232 T N 1.788 116.504 114.554 0.270 0.000 2.887 232 T HA 0.540 4.887 4.350 -0.006 0.000 0.288 232 T C -1.139 173.772 174.700 0.352 0.000 1.021 232 T CA -0.731 61.569 62.100 0.335 0.000 1.000 232 T CB 2.025 71.231 68.868 0.565 0.000 1.034 232 T HN 0.574 nan 8.240 nan 0.000 0.467 233 W N 0.825 122.200 121.300 0.126 0.000 3.127 233 W HA 0.566 5.250 4.660 0.040 0.000 0.330 233 W C 0.006 176.615 176.519 0.150 0.000 1.187 233 W CA -1.053 56.367 57.345 0.124 0.000 1.198 233 W CB 2.378 31.873 29.460 0.060 0.000 1.408 233 W HN 1.210 nan 8.180 nan 0.000 0.529 234 G N 2.723 111.703 108.800 0.300 0.000 2.390 234 G HA2 0.153 4.110 3.960 -0.006 0.000 0.270 234 G HA3 0.153 4.110 3.960 -0.006 0.000 0.270 234 G C 0.706 175.793 174.900 0.312 0.000 1.211 234 G CA -0.396 44.860 45.100 0.259 0.000 0.842 234 G HN 0.677 nan 8.290 nan 0.000 0.519 235 R N 1.137 121.741 120.500 0.173 0.000 2.152 235 R HA -0.070 4.267 4.340 -0.006 0.000 0.232 235 R C 0.287 176.662 176.300 0.126 0.000 1.117 235 R CA 1.533 57.698 56.100 0.109 0.000 0.981 235 R CB 0.132 30.442 30.300 0.015 0.000 0.870 235 R HN 0.585 nan 8.270 nan 0.000 0.451 236 D N 0.507 120.995 120.400 0.145 0.000 2.501 236 D HA -0.009 4.627 4.640 -0.006 0.000 0.226 236 D C -0.607 175.817 176.300 0.207 0.000 1.198 236 D CA -0.156 53.956 54.000 0.187 0.000 0.830 236 D CB 0.168 41.136 40.800 0.280 0.000 1.014 236 D HN 0.156 nan 8.370 nan 0.000 0.496 237 D N 1.441 121.978 120.400 0.228 0.000 2.412 237 D HA -0.007 4.629 4.640 -0.006 0.000 0.257 237 D C 0.785 177.219 176.300 0.224 0.000 1.217 237 D CA 0.123 54.254 54.000 0.217 0.000 0.897 237 D CB 0.589 41.542 40.800 0.255 0.000 1.132 237 D HN -0.010 nan 8.370 nan 0.000 0.493 238 R N 3.107 123.730 120.500 0.205 0.000 2.388 238 R HA 0.101 4.438 4.340 -0.006 0.000 0.247 238 R C 0.729 177.174 176.300 0.242 0.000 0.931 238 R CA -0.179 56.041 56.100 0.200 0.000 1.082 238 R CB 0.271 30.682 30.300 0.185 0.000 1.135 238 R HN 0.446 nan 8.270 nan 0.000 0.525 239 F N 0.182 120.165 119.950 0.055 0.000 2.537 239 F HA 0.132 4.655 4.527 -0.007 0.000 0.277 239 F C 0.339 176.169 175.800 0.050 0.000 1.013 239 F CA -0.091 57.919 58.000 0.018 0.000 1.332 239 F CB 1.018 39.917 39.000 -0.167 0.000 1.108 239 F HN -0.256 nan 8.300 nan 0.000 0.679 240 V N -0.082 119.974 119.914 0.238 0.000 2.577 240 V HA 0.608 4.724 4.120 -0.006 0.000 0.303 240 V C -2.988 173.354 176.094 0.412 0.000 1.042 240 V CA -2.383 60.059 62.300 0.237 0.000 0.872 240 V CB 1.382 33.396 31.823 0.318 0.000 0.998 240 V HN -0.034 nan 8.190 nan 0.000 0.423 241 P HA 0.216 nan 4.420 nan 0.000 0.278 241 P C 0.689 177.987 177.300 -0.003 0.000 1.238 241 P CA -0.408 62.759 63.100 0.111 0.000 0.794 241 P CB 2.120 33.764 31.700 -0.094 0.000 0.955 242 L N 2.799 123.916 121.223 -0.176 0.000 2.127 242 L HA -0.186 4.150 4.340 -0.006 0.000 0.211 242 L C 1.853 178.278 176.870 -0.743 0.000 1.089 242 L CA 2.175 56.550 54.840 -0.775 0.000 0.757 242 L CB -1.287 40.579 42.059 -0.321 0.000 0.899 242 L HN 0.438 nan 8.230 nan 0.000 0.434 243 D N -2.494 117.722 120.400 -0.306 0.000 2.310 243 D HA -0.251 4.385 4.640 -0.006 0.000 0.212 243 D C 1.718 177.986 176.300 -0.052 0.000 0.965 243 D CA 1.208 55.149 54.000 -0.098 0.000 0.879 243 D CB -0.694 40.233 40.800 0.211 0.000 0.921 243 D HN 0.623 nan 8.370 nan 0.000 0.510 244 H N 0.501 119.390 119.070 -0.303 0.000 2.456 244 H HA -0.022 4.525 4.556 -0.015 0.000 0.296 244 H C 2.303 177.417 175.328 -0.356 0.000 1.079 244 H CA 0.733 56.665 56.048 -0.193 0.000 1.322 244 H CB 0.079 29.900 29.762 0.098 0.000 1.388 244 H HN 0.323 nan 8.280 nan 0.000 0.538 245 G N 0.784 109.046 108.800 -0.896 0.000 2.442 245 G HA2 -0.210 3.746 3.960 -0.006 0.000 0.219 245 G HA3 -0.210 3.746 3.960 -0.006 0.000 0.219 245 G C 1.663 176.464 174.900 -0.165 0.000 1.141 245 G CA 0.460 45.238 45.100 -0.537 0.000 0.763 245 G HN 0.239 nan 8.290 nan 0.000 0.554 246 L N -0.085 121.069 121.223 -0.115 0.000 2.109 246 L HA 0.036 4.372 4.340 -0.006 0.000 0.207 246 L C 2.735 179.741 176.870 0.227 0.000 1.086 246 L CA 1.415 56.303 54.840 0.080 0.000 0.760 246 L CB -0.313 41.846 42.059 0.167 0.000 0.910 246 L HN 0.230 nan 8.230 nan 0.000 0.437 247 K N 0.906 121.395 120.400 0.147 0.000 2.057 247 K HA -0.175 4.141 4.320 -0.006 0.000 0.207 247 K C 2.103 178.784 176.600 0.136 0.000 1.049 247 K CA 1.333 57.710 56.287 0.149 0.000 0.931 247 K CB -0.128 32.398 32.500 0.043 0.000 0.714 247 K HN 0.152 nan 8.250 nan 0.000 0.440 248 L N 0.616 121.899 121.223 0.100 0.000 2.046 248 L HA -0.179 4.158 4.340 -0.006 0.000 0.208 248 L C 2.437 179.340 176.870 0.055 0.000 1.077 248 L CA 0.701 55.599 54.840 0.097 0.000 0.747 248 L CB -0.509 41.633 42.059 0.139 0.000 0.896 248 L HN 0.240 nan 8.230 nan 0.000 0.432 249 L N -1.260 119.957 121.223 -0.011 0.000 2.131 249 L HA -0.170 4.166 4.340 -0.006 0.000 0.210 249 L C 1.963 178.707 176.870 -0.209 0.000 1.092 249 L CA 1.779 56.523 54.840 -0.159 0.000 0.759 249 L CB -0.452 41.425 42.059 -0.303 0.000 0.903 249 L HN 0.201 nan 8.230 nan 0.000 0.435 250 W N -0.863 120.430 121.300 -0.010 0.000 2.658 250 W HA 0.017 4.660 4.660 -0.028 0.000 0.263 250 W C 2.189 178.708 176.519 0.001 0.000 1.274 250 W CA 0.410 57.751 57.345 -0.007 0.000 1.343 250 W CB -0.036 29.418 29.460 -0.010 0.000 1.106 250 W HN 0.155 nan 8.180 nan 0.000 0.615 251 N N -0.376 118.441 118.700 0.194 0.000 2.348 251 N HA 0.151 4.887 4.740 -0.006 0.000 0.183 251 N C 0.158 175.721 175.510 0.088 0.000 1.094 251 N CA 0.376 53.506 53.050 0.133 0.000 0.885 251 N CB 0.636 39.188 38.487 0.109 0.000 1.065 251 N HN 0.019 nan 8.380 nan 0.000 0.472 252 I N 1.383 121.997 120.570 0.072 0.000 2.395 252 I HA -0.014 4.153 4.170 -0.006 0.000 0.289 252 I C 1.496 177.641 176.117 0.047 0.000 1.023 252 I CA -0.191 61.146 61.300 0.061 0.000 1.350 252 I CB 1.545 39.584 38.000 0.065 0.000 1.409 252 I HN -0.070 nan 8.210 nan 0.000 0.507 253 D N 3.652 124.082 120.400 0.051 0.000 2.106 253 D HA -0.241 4.396 4.640 -0.006 0.000 0.191 253 D C 0.623 176.943 176.300 0.033 0.000 0.997 253 D CA 1.681 55.706 54.000 0.042 0.000 0.834 253 D CB 0.239 41.066 40.800 0.045 0.000 0.956 253 D HN 0.489 nan 8.370 nan 0.000 0.448 254 D N -0.444 119.985 120.400 0.049 0.000 2.434 254 D HA 0.505 5.141 4.640 -0.006 0.000 0.275 254 D C -1.453 174.891 176.300 0.072 0.000 1.172 254 D CA -0.408 53.626 54.000 0.056 0.000 0.916 254 D CB 0.595 41.441 40.800 0.077 0.000 1.041 254 D HN 0.207 nan 8.370 nan 0.000 0.501 255 A N 2.912 125.743 122.820 0.018 0.000 2.384 255 A HA 0.931 5.247 4.320 -0.006 0.000 0.312 255 A C -0.330 177.199 177.584 -0.092 0.000 1.113 255 A CA -0.821 51.205 52.037 -0.017 0.000 0.779 255 A CB 1.758 20.736 19.000 -0.036 0.000 1.307 255 A HN 0.466 nan 8.150 nan 0.000 0.436 256 R N 0.564 120.954 120.500 -0.183 0.000 2.836 256 R HA 0.796 5.132 4.340 -0.006 0.000 0.269 256 R C -2.259 173.793 176.300 -0.412 0.000 1.010 256 R CA -0.735 55.197 56.100 -0.279 0.000 0.930 256 R CB 1.150 31.288 30.300 -0.269 0.000 1.218 256 R HN 0.829 nan 8.270 nan 0.000 0.473 257 L N 0.599 121.601 121.223 -0.369 0.000 2.385 257 L HA 0.521 4.857 4.340 -0.006 0.000 0.273 257 L C -1.563 175.108 176.870 -0.331 0.000 0.990 257 L CA -0.475 54.169 54.840 -0.328 0.000 0.821 257 L CB 1.817 43.754 42.059 -0.204 0.000 1.279 257 L HN 0.854 nan 8.230 nan 0.000 0.412 258 H N 3.255 122.080 119.070 -0.409 0.000 2.609 258 H HA 0.770 5.325 4.556 -0.002 0.000 0.344 258 H C -1.607 173.547 175.328 -0.290 0.000 1.040 258 H CA -0.543 55.290 56.048 -0.359 0.000 1.216 258 H CB 1.701 31.253 29.762 -0.351 0.000 1.529 258 H HN 0.463 nan 8.280 nan 0.000 0.519 259 V N 6.308 125.950 119.914 -0.453 0.000 2.444 259 V HA 0.273 4.389 4.120 -0.006 0.000 0.294 259 V C -0.696 175.233 176.094 -0.276 0.000 1.022 259 V CA -0.718 61.458 62.300 -0.206 0.000 0.850 259 V CB 0.813 32.569 31.823 -0.111 0.000 0.992 259 V HN 0.596 nan 8.190 nan 0.000 0.426 260 F N 2.724 122.673 119.950 -0.002 0.000 2.396 260 F HA 0.487 5.011 4.527 -0.004 0.000 0.343 260 F C 1.131 176.806 175.800 -0.209 0.000 1.104 260 F CA -0.224 57.677 58.000 -0.165 0.000 1.161 260 F CB 1.562 40.272 39.000 -0.482 0.000 1.146 260 F HN 0.577 nan 8.300 nan 0.000 0.522 261 S N 2.282 117.992 115.700 0.017 0.000 2.592 261 S HA 0.334 4.800 4.470 -0.006 0.000 0.271 261 S C -0.144 174.383 174.600 -0.121 0.000 1.326 261 S CA -0.845 57.322 58.200 -0.055 0.000 1.024 261 S CB 0.587 63.766 63.200 -0.035 0.000 0.921 261 S HN 0.707 nan 8.310 nan 0.000 0.527 262 K N -0.978 119.199 120.400 -0.371 0.000 3.393 262 K HA -0.162 4.154 4.320 -0.006 0.000 0.272 262 K C -0.636 175.801 176.600 -0.272 0.000 1.004 262 K CA 0.594 56.353 56.287 -0.880 0.000 0.764 262 K CB -2.292 29.882 32.500 -0.542 0.000 1.373 262 K HN 0.755 nan 8.250 nan 0.000 0.458 263 C N -0.490 118.732 119.300 -0.130 0.000 2.701 263 C HA 0.689 5.145 4.460 -0.006 0.000 0.336 263 C C 1.250 176.329 174.990 0.148 0.000 1.123 263 C CA 0.113 59.192 59.018 0.103 0.000 1.326 263 C CB 1.130 28.832 27.740 -0.063 0.000 1.833 263 C HN 0.668 nan 8.230 nan 0.000 0.473 264 G N 2.507 111.411 108.800 0.174 0.000 2.975 264 G HA2 0.504 4.460 3.960 -0.006 0.000 0.159 264 G HA3 0.504 4.460 3.960 -0.006 0.000 0.159 264 G C 1.105 176.018 174.900 0.023 0.000 1.525 264 G CA 0.404 45.568 45.100 0.107 0.000 1.075 264 G HN 1.480 nan 8.290 nan 0.000 0.574 265 A N -1.594 121.150 122.820 -0.127 0.000 2.208 265 A HA 0.232 4.548 4.320 -0.006 0.000 0.209 265 A C 0.173 177.741 177.584 -0.026 0.000 1.161 265 A CA 0.301 52.218 52.037 -0.200 0.000 0.782 265 A CB -0.183 18.505 19.000 -0.519 0.000 0.816 265 A HN 0.405 nan 8.150 nan 0.000 0.477 266 W N -0.504 120.695 121.300 -0.168 0.000 2.149 266 W HA 0.641 5.297 4.660 -0.007 0.000 0.291 266 W C 1.004 177.461 176.519 -0.104 0.000 0.875 266 W CA -1.373 55.865 57.345 -0.177 0.000 1.885 266 W CB -0.908 28.470 29.460 -0.136 0.000 2.062 266 W HN 0.299 nan 8.180 nan 0.000 0.391 267 A N 1.739 124.582 122.820 0.038 0.000 1.917 267 A HA -0.278 4.038 4.320 -0.006 0.000 0.219 267 A C 2.183 179.606 177.584 -0.269 0.000 1.182 267 A CA 2.160 54.172 52.037 -0.042 0.000 0.633 267 A CB -0.305 18.789 19.000 0.157 0.000 0.819 267 A HN 0.449 nan 8.150 nan 0.000 0.448 268 Q N -1.968 117.496 119.800 -0.559 0.000 2.291 268 Q HA -0.202 4.134 4.340 -0.006 0.000 0.206 268 Q C 1.756 177.604 176.000 -0.254 0.000 0.976 268 Q CA 1.761 57.075 55.803 -0.816 0.000 0.875 268 Q CB -0.510 27.674 28.738 -0.924 0.000 0.927 268 Q HN 0.829 nan 8.270 nan 0.000 0.450 269 W N 1.295 122.429 121.300 -0.276 0.000 2.699 269 W HA 0.188 4.843 4.660 -0.008 0.000 0.267 269 W C 2.105 178.573 176.519 -0.085 0.000 1.182 269 W CA 0.827 58.066 57.345 -0.177 0.000 1.453 269 W CB 0.486 29.918 29.460 -0.048 0.000 1.054 269 W HN 0.236 nan 8.180 nan 0.000 0.595 270 E N -1.402 118.886 120.200 0.147 0.000 2.216 270 E HA -0.127 4.220 4.350 -0.006 0.000 0.192 270 E C 0.530 176.991 176.600 -0.232 0.000 0.988 270 E CA 1.011 57.421 56.400 0.017 0.000 0.834 270 E CB -0.118 29.739 29.700 0.263 0.000 0.772 270 E HN 0.211 nan 8.360 nan 0.000 0.479 271 H N -1.082 117.796 119.070 -0.320 0.000 2.624 271 H HA 0.316 4.871 4.556 -0.003 0.000 0.233 271 H C 0.530 175.671 175.328 -0.311 0.000 1.376 271 H CA 0.203 55.984 56.048 -0.445 0.000 1.137 271 H CB 1.204 30.365 29.762 -1.001 0.000 1.867 271 H HN 0.184 nan 8.280 nan 0.000 0.547 272 A N 0.809 123.523 122.820 -0.176 0.000 1.865 272 A HA -0.202 4.114 4.320 -0.006 0.000 0.217 272 A C 1.913 179.520 177.584 0.038 0.000 1.191 272 A CA 1.736 53.733 52.037 -0.067 0.000 0.623 272 A CB -0.044 18.840 19.000 -0.192 0.000 0.826 272 A HN 0.322 nan 8.150 nan 0.000 0.444 273 D N -0.097 120.283 120.400 -0.034 0.000 2.092 273 D HA -0.161 4.475 4.640 -0.006 0.000 0.193 273 D C 1.997 178.328 176.300 0.052 0.000 0.994 273 D CA 1.802 55.803 54.000 0.001 0.000 0.828 273 D CB -0.536 40.248 40.800 -0.027 0.000 0.963 273 D HN 0.748 nan 8.370 nan 0.000 0.450 274 E N -0.149 120.103 120.200 0.086 0.000 2.107 274 E HA -0.124 4.222 4.350 -0.006 0.000 0.191 274 E C 2.030 178.766 176.600 0.226 0.000 0.982 274 E CA 0.267 56.773 56.400 0.177 0.000 0.809 274 E CB -0.330 29.584 29.700 0.358 0.000 0.756 274 E HN 0.227 nan 8.360 nan 0.000 0.459 275 F N 3.126 123.147 119.950 0.119 0.000 2.069 275 F HA -0.247 4.275 4.527 -0.009 0.000 0.298 275 F C 1.829 177.678 175.800 0.081 0.000 1.113 275 F CA 1.717 59.828 58.000 0.185 0.000 1.214 275 F CB -0.209 38.857 39.000 0.109 0.000 0.978 275 F HN -0.108 nan 8.300 nan 0.000 0.474 276 N N 0.731 119.513 118.700 0.136 0.000 2.036 276 N HA -0.200 4.537 4.740 -0.006 0.000 0.195 276 N C 1.986 177.359 175.510 -0.229 0.000 1.037 276 N CA 1.773 54.818 53.050 -0.007 0.000 0.855 276 N CB -0.665 37.880 38.487 0.097 0.000 1.033 276 N HN 0.370 nan 8.380 nan 0.000 0.423 277 R N 0.596 121.019 120.500 -0.128 0.000 2.096 277 R HA -0.065 4.271 4.340 -0.006 0.000 0.240 277 R C 2.386 178.565 176.300 -0.202 0.000 1.139 277 R CA 1.084 57.101 56.100 -0.139 0.000 0.952 277 R CB -0.516 29.752 30.300 -0.053 0.000 0.854 277 R HN 0.232 nan 8.270 nan 0.000 0.436 278 L N -0.117 120.956 121.223 -0.250 0.000 2.056 278 L HA -0.150 4.187 4.340 -0.006 0.000 0.207 278 L C 2.373 178.913 176.870 -0.551 0.000 1.078 278 L CA 0.907 55.545 54.840 -0.336 0.000 0.749 278 L CB -0.359 41.470 42.059 -0.385 0.000 0.901 278 L HN 0.027 nan 8.230 nan 0.000 0.433 279 V N -0.261 119.205 119.914 -0.746 0.000 2.453 279 V HA -0.212 3.904 4.120 -0.006 0.000 0.247 279 V C 2.273 178.099 176.094 -0.446 0.000 1.048 279 V CA 1.465 63.324 62.300 -0.735 0.000 1.049 279 V CB -0.172 31.203 31.823 -0.748 0.000 0.672 279 V HN 0.281 nan 8.190 nan 0.000 0.457 280 I N 0.647 120.885 120.570 -0.552 0.000 2.226 280 I HA -0.256 3.911 4.170 -0.006 0.000 0.245 280 I C 2.340 178.295 176.117 -0.269 0.000 1.100 280 I CA 2.119 63.115 61.300 -0.506 0.000 1.374 280 I CB -0.305 37.375 38.000 -0.534 0.000 1.057 280 I HN 0.398 nan 8.210 nan 0.000 0.413 281 D N 0.513 120.812 120.400 -0.168 0.000 2.117 281 D HA -0.287 4.349 4.640 -0.006 0.000 0.197 281 D C 2.092 178.419 176.300 0.045 0.000 0.987 281 D CA 1.322 55.331 54.000 0.016 0.000 0.829 281 D CB -0.138 40.710 40.800 0.079 0.000 0.961 281 D HN 0.271 nan 8.370 nan 0.000 0.460 282 F N 0.878 120.723 119.950 -0.175 0.000 2.075 282 F HA -0.096 4.430 4.527 -0.002 0.000 0.297 282 F C 1.947 177.641 175.800 -0.177 0.000 1.113 282 F CA 1.345 59.265 58.000 -0.134 0.000 1.218 282 F CB -0.483 38.370 39.000 -0.244 0.000 0.984 282 F HN 0.001 nan 8.300 nan 0.000 0.472 283 L N -0.009 120.992 121.223 -0.370 0.000 2.043 283 L HA -0.262 4.074 4.340 -0.006 0.000 0.212 283 L C 2.666 179.295 176.870 -0.402 0.000 1.075 283 L CA 1.813 56.331 54.840 -0.535 0.000 0.752 283 L CB -0.601 41.107 42.059 -0.585 0.000 0.891 283 L HN 0.145 nan 8.230 nan 0.000 0.432 284 R N -1.567 118.716 120.500 -0.362 0.000 2.093 284 R HA -0.072 4.264 4.340 -0.006 0.000 0.224 284 R C 1.790 177.782 176.300 -0.514 0.000 1.101 284 R CA 1.216 57.025 56.100 -0.484 0.000 0.979 284 R CB -0.072 29.743 30.300 -0.808 0.000 0.877 284 R HN 0.504 nan 8.270 nan 0.000 0.441 285 H N -1.178 117.812 119.070 -0.133 0.000 2.927 285 H HA 0.356 4.908 4.556 -0.007 0.000 0.255 285 H C 0.492 175.754 175.328 -0.110 0.000 0.974 285 H CA 0.017 56.011 56.048 -0.091 0.000 1.199 285 H CB 0.468 30.201 29.762 -0.047 0.000 1.447 285 H HN 0.138 nan 8.280 nan 0.000 0.467 286 A N 0.000 122.762 122.820 -0.097 0.000 2.254 286 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 286 A CA 0.000 51.966 52.037 -0.119 0.000 0.836 286 A CB 0.000 18.833 19.000 -0.279 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486