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 2iw6_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLXX XTEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKT FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPH 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.604 174.600 0.006 0.000 1.055 0 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 0 S CB 0.000 63.208 63.200 0.013 0.000 0.593 1 M N 2.518 122.094 119.600 -0.040 0.000 2.494 1 M HA 0.343 4.824 4.480 0.000 0.000 0.232 1 M C 1.563 177.868 176.300 0.008 0.000 1.137 1 M CA 0.276 55.572 55.300 -0.006 0.000 1.012 1 M CB -1.028 31.433 32.600 -0.233 0.000 1.567 1 M HN 0.471 nan 8.290 nan 0.000 0.486 2 E N 1.322 121.499 120.200 -0.039 0.000 2.160 2 E HA -0.217 4.133 4.350 0.000 0.000 0.195 2 E C 0.805 177.337 176.600 -0.113 0.000 0.991 2 E CA 1.140 57.502 56.400 -0.065 0.000 0.810 2 E CB 0.241 29.904 29.700 -0.062 0.000 0.742 2 E HN 0.460 nan 8.360 nan 0.000 0.466 3 N N -0.372 118.197 118.700 -0.217 0.000 2.412 3 N HA 0.016 4.756 4.740 0.000 0.000 0.184 3 N C -0.512 174.700 175.510 -0.496 0.000 1.101 3 N CA 0.272 53.102 53.050 -0.366 0.000 0.881 3 N CB 0.137 38.337 38.487 -0.478 0.000 0.969 3 N HN 0.021 nan 8.380 nan 0.000 0.459 4 F N 0.986 120.883 119.950 -0.088 0.000 2.404 4 F HA 0.339 4.866 4.527 0.000 0.000 0.339 4 F C 0.766 176.513 175.800 -0.088 0.000 1.105 4 F CA -0.936 57.012 58.000 -0.087 0.000 1.087 4 F CB 1.062 40.000 39.000 -0.103 0.000 1.143 4 F HN -0.254 nan 8.300 nan 0.000 0.491 5 Q N 3.613 123.474 119.800 0.102 0.000 2.333 5 Q HA 0.300 4.640 4.340 0.000 0.000 0.265 5 Q C -0.841 175.176 176.000 0.027 0.000 0.989 5 Q CA -0.667 55.154 55.803 0.031 0.000 0.842 5 Q CB 1.115 29.852 28.738 -0.001 0.000 1.262 5 Q HN 0.495 nan 8.270 nan 0.000 0.451 6 K N 2.228 122.621 120.400 -0.012 0.000 2.436 6 K HA 0.103 4.423 4.320 0.000 0.000 0.275 6 K C 0.156 176.750 176.600 -0.010 0.000 0.999 6 K CA -0.070 56.199 56.287 -0.029 0.000 0.980 6 K CB 0.872 33.309 32.500 -0.106 0.000 0.919 6 K HN 0.515 nan 8.250 nan 0.000 0.484 7 V N 2.029 121.943 119.914 0.000 0.000 2.743 7 V HA -0.004 4.116 4.120 0.000 0.000 0.237 7 V C -0.054 176.051 176.094 0.019 0.000 1.113 7 V CA 0.824 63.115 62.300 -0.015 0.000 1.141 7 V CB -0.077 31.702 31.823 -0.074 0.000 0.873 7 V HN 0.981 nan 8.190 nan 0.000 0.486 8 E N -0.926 119.311 120.200 0.062 0.000 2.389 8 E HA 0.300 4.650 4.350 0.000 0.000 0.281 8 E C -1.154 175.547 176.600 0.167 0.000 1.072 8 E CA -0.865 55.594 56.400 0.099 0.000 0.845 8 E CB 1.439 31.169 29.700 0.050 0.000 1.239 8 E HN -0.009 nan 8.360 nan 0.000 0.434 9 K N 1.914 122.412 120.400 0.162 0.000 2.326 9 K HA 0.228 4.548 4.320 0.000 0.000 0.275 9 K C 0.172 176.762 176.600 -0.016 0.000 1.018 9 K CA -0.028 56.272 56.287 0.022 0.000 0.962 9 K CB 0.672 33.137 32.500 -0.058 0.000 0.953 9 K HN 0.640 nan 8.250 nan 0.000 0.475 10 I N 1.513 122.040 120.570 -0.072 0.000 2.810 10 I HA 0.095 4.265 4.170 0.000 0.000 0.262 10 I C 1.240 177.316 176.117 -0.068 0.000 1.131 10 I CA 0.736 62.026 61.300 -0.017 0.000 1.453 10 I CB 0.335 38.356 38.000 0.034 0.000 1.161 10 I HN 0.926 nan 8.210 nan 0.000 0.444 11 G N 0.255 108.973 108.800 -0.137 0.000 2.491 11 G HA2 0.146 4.106 3.960 0.000 0.000 0.183 11 G HA3 0.146 4.106 3.960 0.000 0.000 0.183 11 G C -1.539 173.264 174.900 -0.162 0.000 1.221 11 G CA -0.666 44.358 45.100 -0.127 0.000 0.996 11 G HN 0.087 nan 8.290 nan 0.000 0.474 12 E N -0.702 119.418 120.200 -0.132 0.000 2.275 12 E HA 0.563 4.914 4.350 0.000 0.000 0.270 12 E C 0.467 176.989 176.600 -0.130 0.000 0.882 12 E CA -0.112 56.208 56.400 -0.133 0.000 0.758 12 E CB 2.119 31.760 29.700 -0.099 0.000 1.195 12 E HN 0.779 nan 8.360 nan 0.000 0.419 13 G N 0.466 109.169 108.800 -0.162 0.000 2.783 13 G HA2 0.023 3.983 3.960 0.000 0.000 0.182 13 G HA3 0.023 3.983 3.960 0.000 0.000 0.182 13 G C 0.770 175.607 174.900 -0.105 0.000 1.516 13 G CA -0.012 44.979 45.100 -0.181 0.000 1.079 13 G HN 0.482 nan 8.290 nan 0.000 0.573 14 T N -0.274 114.242 114.554 -0.065 0.000 2.867 14 T HA 0.098 4.448 4.350 0.000 0.000 0.268 14 T C -0.072 174.771 174.700 0.238 0.000 1.057 14 T CA 1.922 64.097 62.100 0.124 0.000 1.136 14 T CB -0.396 68.630 68.868 0.262 0.000 0.874 14 T HN 0.504 nan 8.240 nan 0.000 0.466 15 Y N -2.038 118.249 120.300 -0.021 0.000 2.624 15 Y HA 0.573 5.123 4.550 0.000 0.000 0.334 15 Y C 0.017 175.910 175.900 -0.011 0.000 1.155 15 Y CA -1.759 56.332 58.100 -0.014 0.000 1.046 15 Y CB 0.580 39.038 38.460 -0.003 0.000 1.316 15 Y HN 0.215 nan 8.280 nan 0.000 0.457 16 G N 0.009 108.783 108.800 -0.043 0.000 2.880 16 G HA2 0.109 4.069 3.960 0.000 0.000 0.617 16 G HA3 0.109 4.069 3.960 0.000 0.000 0.617 16 G C -1.647 173.162 174.900 -0.153 0.000 1.493 16 G CA -0.487 44.547 45.100 -0.110 0.000 0.916 16 G HN 1.294 nan 8.290 nan 0.000 0.553 17 V N 0.115 119.957 119.914 -0.120 0.000 2.495 17 V HA 0.606 4.726 4.120 0.000 0.000 0.298 17 V C 0.515 176.451 176.094 -0.264 0.000 1.031 17 V CA -0.809 61.376 62.300 -0.191 0.000 0.871 17 V CB 1.726 33.446 31.823 -0.173 0.000 0.988 17 V HN 0.947 nan 8.190 nan 0.000 0.432 18 V N 5.407 125.110 119.914 -0.352 0.000 2.370 18 V HA 0.494 4.614 4.120 0.000 0.000 0.283 18 V C -0.892 174.975 176.094 -0.378 0.000 1.023 18 V CA -0.596 61.560 62.300 -0.240 0.000 0.857 18 V CB 0.907 32.650 31.823 -0.134 0.000 0.985 18 V HN 0.751 nan 8.190 nan 0.000 0.443 19 Y N 2.420 122.753 120.300 0.054 0.000 2.446 19 Y HA 0.499 5.049 4.550 0.000 0.000 0.338 19 Y C 0.340 176.268 175.900 0.046 0.000 1.055 19 Y CA -1.063 57.064 58.100 0.045 0.000 1.101 19 Y CB 1.470 39.951 38.460 0.035 0.000 1.221 19 Y HN 0.484 nan 8.280 nan 0.000 0.460 20 K N 1.958 122.457 120.400 0.164 0.000 2.322 20 K HA 0.711 5.031 4.320 0.000 0.000 0.283 20 K C -0.910 175.681 176.600 -0.014 0.000 1.042 20 K CA -0.073 56.199 56.287 -0.026 0.000 0.958 20 K CB 0.299 32.648 32.500 -0.253 0.000 0.984 20 K HN 0.856 nan 8.250 nan 0.000 0.473 21 A N 4.042 126.841 122.820 -0.035 0.000 2.532 21 A HA 0.658 4.979 4.320 0.000 0.000 0.290 21 A C -1.442 176.169 177.584 0.045 0.000 1.143 21 A CA -1.097 50.948 52.037 0.014 0.000 0.728 21 A CB 1.269 20.290 19.000 0.035 0.000 1.317 21 A HN 0.926 nan 8.150 nan 0.000 0.414 22 R N 1.094 121.655 120.500 0.103 0.000 2.686 22 R HA 0.497 4.837 4.340 0.000 0.000 0.286 22 R C -1.068 175.321 176.300 0.149 0.000 0.969 22 R CA -0.778 55.389 56.100 0.112 0.000 0.898 22 R CB 1.303 31.615 30.300 0.020 0.000 1.183 22 R HN 0.582 nan 8.270 nan 0.000 0.456 23 N N 2.446 121.208 118.700 0.104 0.000 2.452 23 N HA -0.001 4.740 4.740 0.000 0.000 0.266 23 N C -0.090 175.345 175.510 -0.126 0.000 1.209 23 N CA 0.202 53.161 53.050 -0.152 0.000 0.929 23 N CB 1.104 39.504 38.487 -0.144 0.000 1.063 23 N HN 0.689 nan 8.380 nan 0.000 0.472 24 K N 3.196 123.493 120.400 -0.173 0.000 2.288 24 K HA 0.025 4.345 4.320 0.000 0.000 0.201 24 K C 1.426 177.965 176.600 -0.102 0.000 1.048 24 K CA 0.754 56.975 56.287 -0.111 0.000 0.956 24 K CB 0.370 32.806 32.500 -0.106 0.000 0.746 24 K HN 0.517 nan 8.250 nan 0.000 0.461 25 L N 0.145 121.289 121.223 -0.131 0.000 2.202 25 L HA -0.054 4.287 4.340 0.000 0.000 0.205 25 L C 2.373 179.199 176.870 -0.074 0.000 1.083 25 L CA 1.160 55.940 54.840 -0.100 0.000 0.790 25 L CB -0.121 41.869 42.059 -0.116 0.000 0.942 25 L HN 0.261 nan 8.230 nan 0.000 0.452 26 T N -5.054 109.454 114.554 -0.076 0.000 2.990 26 T HA 0.251 4.602 4.350 0.000 0.000 0.250 26 T C 1.475 176.160 174.700 -0.025 0.000 1.041 26 T CA 0.549 62.623 62.100 -0.044 0.000 1.010 26 T CB 0.879 69.725 68.868 -0.036 0.000 1.003 26 T HN 0.362 nan 8.240 nan 0.000 0.499 27 G N 1.333 110.116 108.800 -0.028 0.000 2.176 27 G HA2 -0.262 3.699 3.960 0.000 0.000 0.253 27 G HA3 -0.262 3.699 3.960 0.000 0.000 0.253 27 G C -0.152 174.756 174.900 0.012 0.000 0.979 27 G CA 0.224 45.318 45.100 -0.010 0.000 0.641 27 G HN 0.800 nan 8.290 nan 0.000 0.530 28 E N 0.621 120.837 120.200 0.027 0.000 2.344 28 E HA 0.410 4.760 4.350 0.000 0.000 0.270 28 E C 0.351 177.010 176.600 0.098 0.000 1.021 28 E CA -0.426 56.014 56.400 0.066 0.000 0.887 28 E CB 0.791 30.539 29.700 0.081 0.000 0.997 28 E HN 0.139 nan 8.360 nan 0.000 0.429 29 V N 5.505 125.474 119.914 0.092 0.000 2.498 29 V HA 0.234 4.354 4.120 0.000 0.000 0.279 29 V C 0.241 176.430 176.094 0.159 0.000 1.048 29 V CA -0.328 62.013 62.300 0.069 0.000 0.967 29 V CB 0.922 32.745 31.823 -0.000 0.000 0.988 29 V HN 0.521 nan 8.190 nan 0.000 0.473 30 V N 2.028 122.020 119.914 0.130 0.000 3.007 30 V HA 1.000 5.121 4.120 0.000 0.000 0.311 30 V C -0.159 176.059 176.094 0.207 0.000 1.120 30 V CA -1.006 61.403 62.300 0.182 0.000 0.980 30 V CB 1.923 33.799 31.823 0.088 0.000 1.033 30 V HN 1.034 nan 8.190 nan 0.000 0.429 31 A N 4.160 127.166 122.820 0.310 0.000 2.274 31 A HA 0.835 5.155 4.320 0.000 0.000 0.309 31 A C -0.507 177.236 177.584 0.264 0.000 1.226 31 A CA -0.585 51.634 52.037 0.303 0.000 0.853 31 A CB 0.343 19.521 19.000 0.298 0.000 1.146 31 A HN 0.994 nan 8.150 nan 0.000 0.518 32 L N 2.806 124.150 121.223 0.202 0.000 2.276 32 L HA 0.378 4.718 4.340 0.000 0.000 0.286 32 L C 0.316 177.353 176.870 0.278 0.000 1.024 32 L CA -0.380 54.576 54.840 0.193 0.000 0.826 32 L CB 1.419 43.550 42.059 0.120 0.000 1.211 32 L HN 0.721 nan 8.230 nan 0.000 0.422 33 K N 4.435 125.001 120.400 0.277 0.000 2.284 33 K HA 0.194 4.515 4.320 0.000 0.000 0.287 33 K C -0.300 176.364 176.600 0.106 0.000 1.081 33 K CA -0.415 55.972 56.287 0.167 0.000 0.910 33 K CB 0.674 33.300 32.500 0.211 0.000 1.088 33 K HN 0.352 nan 8.250 nan 0.000 0.478 34 K N 5.187 125.616 120.400 0.049 0.000 2.172 34 K HA 0.285 4.605 4.320 0.000 0.000 0.276 34 K C -0.842 175.669 176.600 -0.148 0.000 1.013 34 K CA -0.465 55.705 56.287 -0.195 0.000 0.913 34 K CB 0.672 33.114 32.500 -0.096 0.000 1.055 34 K HN 0.576 nan 8.250 nan 0.000 0.461 35 I N 4.357 124.808 120.570 -0.199 0.000 2.439 35 I HA 0.292 4.462 4.170 0.000 0.000 0.285 35 I C -0.057 176.010 176.117 -0.083 0.000 1.021 35 I CA -0.737 60.529 61.300 -0.057 0.000 1.091 35 I CB 1.796 39.825 38.000 0.049 0.000 1.242 35 I HN 0.461 nan 8.210 nan 0.000 0.439 36 R N 5.787 126.262 120.500 -0.040 0.000 2.340 36 R HA 0.567 4.907 4.340 0.000 0.000 0.300 36 R C -0.640 175.662 176.300 0.003 0.000 1.069 36 R CA -0.203 55.881 56.100 -0.027 0.000 0.984 36 R CB 0.766 31.061 30.300 -0.009 0.000 1.003 36 R HN 0.562 nan 8.270 nan 0.000 0.459 42 E N 1.023 121.229 120.200 0.010 0.000 2.558 42 E HA 0.447 4.797 4.350 0.000 0.000 0.205 42 E C 0.911 177.517 176.600 0.011 0.000 1.006 42 E CA 0.566 56.972 56.400 0.009 0.000 0.961 42 E CB 0.639 30.341 29.700 0.004 0.000 1.044 42 E HN 1.018 nan 8.360 nan 0.000 0.465 43 G N 0.904 109.714 108.800 0.017 0.000 2.593 43 G HA2 -0.301 3.660 3.960 0.000 0.000 0.237 43 G HA3 -0.301 3.660 3.960 0.000 0.000 0.237 43 G C -0.046 174.869 174.900 0.024 0.000 1.312 43 G CA -0.321 44.794 45.100 0.025 0.000 0.896 43 G HN 0.084 nan 8.290 nan 0.000 0.574 44 V N 3.049 122.980 119.914 0.029 0.000 2.521 44 V HA 0.367 4.487 4.120 0.000 0.000 0.286 44 V C -1.243 174.845 176.094 -0.011 0.000 1.034 44 V CA -0.336 61.977 62.300 0.022 0.000 1.045 44 V CB 0.892 32.729 31.823 0.023 0.000 0.974 44 V HN 0.638 nan 8.190 nan 0.000 0.480 45 P HA 0.022 nan 4.420 nan 0.000 0.266 45 P C 0.980 178.213 177.300 -0.112 0.000 1.195 45 P CA 0.241 63.291 63.100 -0.083 0.000 0.768 45 P CB 0.596 32.215 31.700 -0.134 0.000 0.838 46 S N 1.359 116.994 115.700 -0.107 0.000 2.382 46 S HA -0.170 4.300 4.470 0.000 0.000 0.228 46 S C 1.753 176.265 174.600 -0.147 0.000 1.027 46 S CA 1.882 60.026 58.200 -0.094 0.000 0.991 46 S CB -1.640 61.524 63.200 -0.061 0.000 0.823 46 S HN 0.601 nan 8.310 nan 0.000 0.469 47 T N -0.217 114.178 114.554 -0.266 0.000 2.833 47 T HA 0.114 4.464 4.350 0.000 0.000 0.269 47 T C 1.936 176.376 174.700 -0.435 0.000 1.054 47 T CA 1.243 63.093 62.100 -0.415 0.000 1.135 47 T CB -0.842 67.559 68.868 -0.777 0.000 0.869 47 T HN 0.599 nan 8.240 nan 0.000 0.466 48 A N 1.099 123.681 122.820 -0.396 0.000 1.903 48 A HA 0.302 4.623 4.320 0.000 0.000 0.213 48 A C 2.336 179.918 177.584 -0.004 0.000 1.185 48 A CA 0.689 52.680 52.037 -0.076 0.000 0.628 48 A CB -0.675 18.357 19.000 0.053 0.000 0.830 48 A HN 0.511 nan 8.150 nan 0.000 0.446 49 I N -0.483 120.059 120.570 -0.046 0.000 2.163 49 I HA -0.303 3.867 4.170 0.000 0.000 0.243 49 I C 2.799 178.909 176.117 -0.012 0.000 1.085 49 I CA 1.507 62.789 61.300 -0.030 0.000 1.347 49 I CB -0.213 37.765 38.000 -0.037 0.000 1.044 49 I HN 0.279 nan 8.210 nan 0.000 0.408 50 R N 0.093 120.584 120.500 -0.015 0.000 2.075 50 R HA -0.193 4.147 4.340 0.000 0.000 0.232 50 R C 2.249 178.585 176.300 0.059 0.000 1.126 50 R CA 1.503 57.612 56.100 0.014 0.000 0.963 50 R CB -0.339 29.964 30.300 0.005 0.000 0.858 50 R HN 0.386 nan 8.270 nan 0.000 0.435 51 E N 1.013 121.269 120.200 0.094 0.000 2.058 51 E HA -0.217 4.133 4.350 0.000 0.000 0.194 51 E C 1.865 178.542 176.600 0.128 0.000 0.997 51 E CA 1.408 57.920 56.400 0.186 0.000 0.801 51 E CB -0.031 29.862 29.700 0.322 0.000 0.746 51 E HN 0.273 nan 8.360 nan 0.000 0.450 52 I N 0.834 121.454 120.570 0.083 0.000 2.202 52 I HA -0.261 3.909 4.170 0.000 0.000 0.242 52 I C 2.697 178.813 176.117 -0.002 0.000 1.091 52 I CA 1.294 62.609 61.300 0.024 0.000 1.368 52 I CB -0.383 37.615 38.000 -0.003 0.000 1.058 52 I HN 0.208 nan 8.210 nan 0.000 0.410 53 S N 1.354 117.055 115.700 0.001 0.000 2.382 53 S HA -0.125 4.345 4.470 0.000 0.000 0.228 53 S C 1.953 176.550 174.600 -0.005 0.000 1.027 53 S CA 1.047 59.243 58.200 -0.006 0.000 0.991 53 S CB -0.838 62.359 63.200 -0.006 0.000 0.823 53 S HN 0.395 nan 8.310 nan 0.000 0.469 54 L N -0.112 121.116 121.223 0.008 0.000 2.162 54 L HA 0.100 4.440 4.340 0.000 0.000 0.205 54 L C 2.417 179.241 176.870 -0.077 0.000 1.086 54 L CA 0.355 55.196 54.840 0.002 0.000 0.778 54 L CB -0.545 41.553 42.059 0.066 0.000 0.928 54 L HN 0.250 nan 8.230 nan 0.000 0.446 55 L N 0.311 121.467 121.223 -0.112 0.000 2.131 55 L HA -0.180 4.160 4.340 0.000 0.000 0.210 55 L C 2.475 179.283 176.870 -0.105 0.000 1.092 55 L CA 1.661 56.394 54.840 -0.178 0.000 0.759 55 L CB -0.825 41.171 42.059 -0.105 0.000 0.903 55 L HN 0.174 nan 8.230 nan 0.000 0.435 56 K N -0.551 119.812 120.400 -0.062 0.000 2.057 56 K HA -0.171 4.149 4.320 0.000 0.000 0.207 56 K C 1.848 178.433 176.600 -0.025 0.000 1.049 56 K CA 1.355 57.616 56.287 -0.043 0.000 0.931 56 K CB -0.080 32.401 32.500 -0.033 0.000 0.714 56 K HN 0.436 nan 8.250 nan 0.000 0.440 57 E N 0.492 120.682 120.200 -0.017 0.000 2.204 57 E HA -0.112 4.238 4.350 0.000 0.000 0.194 57 E C 0.157 176.771 176.600 0.024 0.000 0.989 57 E CA 0.597 57.004 56.400 0.011 0.000 0.824 57 E CB 0.028 29.742 29.700 0.022 0.000 0.756 57 E HN 0.234 nan 8.360 nan 0.000 0.477 58 L N 2.302 123.517 121.223 -0.013 0.000 2.353 58 L HA 0.204 4.544 4.340 0.000 0.000 0.269 58 L C -0.006 176.829 176.870 -0.059 0.000 1.085 58 L CA -0.255 54.608 54.840 0.038 0.000 0.938 58 L CB 0.284 42.300 42.059 -0.071 0.000 1.312 58 L HN -0.049 nan 8.230 nan 0.000 0.429 59 N N 2.345 121.014 118.700 -0.051 0.000 2.462 59 N HA 0.200 4.940 4.740 0.000 0.000 0.242 59 N C -1.263 173.969 175.510 -0.464 0.000 1.010 59 N CA -0.366 52.578 53.050 -0.177 0.000 0.939 59 N CB 0.606 39.045 38.487 -0.079 0.000 1.127 59 N HN 0.502 nan 8.380 nan 0.000 0.509 60 H N 3.014 121.730 119.070 -0.591 0.000 2.954 60 H HA 0.300 4.856 4.556 0.000 0.000 0.361 60 H C -1.891 173.222 175.328 -0.359 0.000 1.122 60 H CA -1.242 54.381 56.048 -0.707 0.000 1.217 60 H CB 1.785 30.891 29.762 -1.094 0.000 1.776 60 H HN 0.295 nan 8.280 nan 0.000 0.533 61 P HA -0.168 nan 4.420 nan 0.000 0.219 61 P C -0.317 176.855 177.300 -0.213 0.000 1.145 61 P CA 1.491 64.345 63.100 -0.411 0.000 0.813 61 P CB 0.201 31.628 31.700 -0.456 0.000 0.771 62 N N -1.405 117.268 118.700 -0.046 0.000 2.282 62 N HA 0.262 5.002 4.740 0.000 0.000 0.240 62 N C -0.189 175.370 175.510 0.082 0.000 1.182 62 N CA -0.140 52.953 53.050 0.072 0.000 0.874 62 N CB 0.424 38.980 38.487 0.114 0.000 1.126 62 N HN 0.116 nan 8.380 nan 0.000 0.516 63 I N 0.561 121.158 120.570 0.046 0.000 2.466 63 I HA 0.218 4.388 4.170 0.000 0.000 0.289 63 I C -0.082 176.042 176.117 0.011 0.000 1.026 63 I CA -1.195 60.137 61.300 0.052 0.000 1.078 63 I CB 2.218 40.209 38.000 -0.015 0.000 1.249 63 I HN -0.177 nan 8.210 nan 0.000 0.429 64 V N 7.206 127.158 119.914 0.063 0.000 2.752 64 V HA -0.054 4.066 4.120 0.000 0.000 0.306 64 V C 0.424 176.564 176.094 0.076 0.000 1.099 64 V CA 0.419 62.757 62.300 0.064 0.000 1.240 64 V CB 0.292 32.160 31.823 0.075 0.000 0.887 64 V HN 0.631 nan 8.190 nan 0.000 0.499 65 K N 6.117 126.567 120.400 0.083 0.000 2.312 65 K HA 0.269 4.589 4.320 0.000 0.000 0.287 65 K C -0.497 176.183 176.600 0.133 0.000 1.062 65 K CA -0.529 55.796 56.287 0.064 0.000 0.934 65 K CB 1.046 33.564 32.500 0.030 0.000 1.027 65 K HN 0.549 nan 8.250 nan 0.000 0.478 66 L N 5.344 126.588 121.223 0.035 0.000 2.313 66 L HA 0.102 4.442 4.340 0.000 0.000 0.282 66 L C 0.443 177.235 176.870 -0.130 0.000 1.092 66 L CA 0.455 55.195 54.840 -0.167 0.000 0.831 66 L CB 0.421 42.356 42.059 -0.205 0.000 1.159 66 L HN 0.703 nan 8.230 nan 0.000 0.442 67 L N 2.815 123.951 121.223 -0.145 0.000 2.357 67 L HA 0.359 4.699 4.340 0.000 0.000 0.211 67 L C 0.000 176.834 176.870 -0.060 0.000 1.075 67 L CA 0.221 55.026 54.840 -0.059 0.000 0.830 67 L CB 0.066 42.123 42.059 -0.004 0.000 0.996 67 L HN 0.630 nan 8.230 nan 0.000 0.467 68 D N -1.910 118.423 120.400 -0.112 0.000 2.653 68 D HA 0.368 5.008 4.640 0.000 0.000 0.258 68 D C -1.503 174.739 176.300 -0.096 0.000 1.252 68 D CA -0.189 53.773 54.000 -0.063 0.000 0.777 68 D CB 2.730 43.537 40.800 0.011 0.000 1.339 68 D HN -0.350 nan 8.370 nan 0.000 0.422 69 V N 2.498 122.390 119.914 -0.037 0.000 2.443 69 V HA 0.495 4.615 4.120 0.000 0.000 0.293 69 V C -0.180 175.956 176.094 0.071 0.000 1.021 69 V CA -0.564 61.731 62.300 -0.008 0.000 0.848 69 V CB 1.321 33.125 31.823 -0.032 0.000 0.998 69 V HN 0.413 nan 8.190 nan 0.000 0.424 70 I N 4.965 125.610 120.570 0.125 0.000 2.330 70 I HA 0.455 4.625 4.170 0.000 0.000 0.289 70 I C -0.182 176.098 176.117 0.273 0.000 1.001 70 I CA -0.274 61.131 61.300 0.176 0.000 1.193 70 I CB 0.939 39.015 38.000 0.126 0.000 1.345 70 I HN 0.663 nan 8.210 nan 0.000 0.461 71 H N 5.856 124.988 119.070 0.105 0.000 2.970 71 H HA 0.466 5.022 4.556 0.000 0.000 0.315 71 H C -1.359 174.015 175.328 0.076 0.000 0.992 71 H CA -0.343 55.755 56.048 0.084 0.000 1.363 71 H CB 1.249 31.042 29.762 0.052 0.000 1.532 71 H HN 0.589 nan 8.280 nan 0.000 0.514 72 T N 3.126 117.608 114.554 -0.121 0.000 2.927 72 T HA 0.031 4.381 4.350 0.000 0.000 0.286 72 T C 1.471 176.040 174.700 -0.218 0.000 1.040 72 T CA -0.813 61.207 62.100 -0.134 0.000 1.010 72 T CB 1.903 70.783 68.868 0.019 0.000 1.177 72 T HN 0.751 nan 8.240 nan 0.000 0.546 73 E N 1.223 121.339 120.200 -0.139 0.000 2.204 73 E HA -0.198 4.152 4.350 0.000 0.000 0.194 73 E C 1.009 177.581 176.600 -0.048 0.000 0.989 73 E CA 1.674 58.013 56.400 -0.103 0.000 0.824 73 E CB -0.347 29.316 29.700 -0.062 0.000 0.756 73 E HN 0.745 nan 8.360 nan 0.000 0.477 74 N N 0.253 118.937 118.700 -0.026 0.000 2.182 74 N HA -0.005 4.735 4.740 0.000 0.000 0.186 74 N C 0.317 175.826 175.510 -0.002 0.000 1.036 74 N CA 0.481 53.530 53.050 -0.001 0.000 0.850 74 N CB 0.047 38.544 38.487 0.017 0.000 1.010 74 N HN -0.124 nan 8.380 nan 0.000 0.432 75 K N -0.372 120.032 120.400 0.006 0.000 2.395 75 K HA 0.528 4.848 4.320 0.000 0.000 0.247 75 K C -1.881 174.721 176.600 0.003 0.000 0.973 75 K CA -0.722 55.536 56.287 -0.048 0.000 0.828 75 K CB 2.557 34.971 32.500 -0.144 0.000 1.272 75 K HN 0.007 nan 8.250 nan 0.000 0.439 76 L N 2.377 123.567 121.223 -0.055 0.000 2.349 76 L HA 0.500 4.840 4.340 0.000 0.000 0.278 76 L C -1.831 174.990 176.870 -0.080 0.000 0.996 76 L CA -0.286 54.593 54.840 0.065 0.000 0.825 76 L CB 0.780 42.921 42.059 0.137 0.000 1.243 76 L HN 0.550 nan 8.230 nan 0.000 0.412 77 Y N 5.198 125.536 120.300 0.063 0.000 2.335 77 Y HA 0.578 5.128 4.550 0.000 0.000 0.338 77 Y C -0.406 175.473 175.900 -0.035 0.000 0.977 77 Y CA -0.740 57.370 58.100 0.017 0.000 1.114 77 Y CB 1.634 40.084 38.460 -0.016 0.000 1.182 77 Y HN 0.345 nan 8.280 nan 0.000 0.463 78 L N 4.651 125.919 121.223 0.076 0.000 2.282 78 L HA 0.566 4.906 4.340 0.000 0.000 0.288 78 L C -0.760 175.959 176.870 -0.251 0.000 1.033 78 L CA -1.120 53.625 54.840 -0.158 0.000 0.807 78 L CB 1.165 43.083 42.059 -0.236 0.000 1.209 78 L HN 0.304 nan 8.230 nan 0.000 0.423 79 V N 3.816 123.504 119.914 -0.377 0.000 2.328 79 V HA 0.401 4.521 4.120 0.000 0.000 0.278 79 V C -0.218 175.650 176.094 -0.378 0.000 1.021 79 V CA -0.218 61.908 62.300 -0.291 0.000 0.838 79 V CB 0.856 32.543 31.823 -0.227 0.000 0.999 79 V HN 0.409 nan 8.190 nan 0.000 0.447 80 F N 2.296 122.246 119.950 0.001 0.000 2.507 80 F HA 0.482 5.009 4.527 0.000 0.000 0.327 80 F C 0.826 176.657 175.800 0.053 0.000 1.068 80 F CA -1.018 56.997 58.000 0.024 0.000 0.965 80 F CB 1.270 40.286 39.000 0.027 0.000 1.192 80 F HN 0.615 nan 8.300 nan 0.000 0.476 81 E N 1.285 121.638 120.200 0.254 0.000 2.413 81 E HA 0.065 4.415 4.350 0.000 0.000 0.263 81 E C -1.226 175.510 176.600 0.226 0.000 1.015 81 E CA -0.356 56.163 56.400 0.198 0.000 0.916 81 E CB 0.689 30.464 29.700 0.125 0.000 0.947 81 E HN 0.495 nan 8.360 nan 0.000 0.440 82 F N 3.703 123.704 119.950 0.085 0.000 2.411 82 F HA 0.344 4.871 4.527 0.000 0.000 0.350 82 F C -1.213 174.614 175.800 0.046 0.000 1.114 82 F CA -0.736 57.301 58.000 0.062 0.000 1.135 82 F CB 0.526 39.565 39.000 0.066 0.000 1.120 82 F HN 0.406 nan 8.300 nan 0.000 0.495 83 L N 6.371 127.192 121.223 -0.671 0.000 2.331 83 L HA 0.245 4.585 4.340 0.000 0.000 0.275 83 L C 1.584 177.898 176.870 -0.927 0.000 1.022 83 L CA -0.509 54.000 54.840 -0.551 0.000 0.812 83 L CB 1.347 43.210 42.059 -0.327 0.000 1.257 83 L HN 0.689 nan 8.230 nan 0.000 0.435 84 H N 1.625 120.394 119.070 -0.502 0.000 2.387 84 H HA -0.045 4.511 4.556 0.000 0.000 0.299 84 H C -0.316 174.879 175.328 -0.221 0.000 1.090 84 H CA 1.304 57.178 56.048 -0.290 0.000 1.332 84 H CB 0.601 30.351 29.762 -0.020 0.000 1.386 84 H HN 0.699 nan 8.280 nan 0.000 0.516 85 Q N 0.612 120.029 119.800 -0.638 0.000 2.814 85 Q HA 0.260 4.600 4.340 0.000 0.000 0.322 85 Q C -1.432 174.353 176.000 -0.358 0.000 0.888 85 Q CA -0.975 54.571 55.803 -0.428 0.000 0.768 85 Q CB 1.650 30.174 28.738 -0.355 0.000 1.443 85 Q HN 0.300 nan 8.270 nan 0.000 0.497 86 D N 0.154 120.415 120.400 -0.233 0.000 2.385 86 D HA 0.149 4.789 4.640 0.000 0.000 0.254 86 D C 0.565 176.788 176.300 -0.128 0.000 1.053 86 D CA -0.673 53.211 54.000 -0.193 0.000 0.992 86 D CB 1.705 42.415 40.800 -0.150 0.000 1.145 86 D HN 0.506 nan 8.370 nan 0.000 0.523 87 L N 0.253 121.407 121.223 -0.116 0.000 2.141 87 L HA -0.113 4.227 4.340 0.000 0.000 0.209 87 L C 2.091 179.009 176.870 0.079 0.000 1.094 87 L CA 1.545 56.378 54.840 -0.012 0.000 0.763 87 L CB -0.632 41.389 42.059 -0.063 0.000 0.908 87 L HN 0.341 nan 8.230 nan 0.000 0.437 88 K N -0.530 119.880 120.400 0.017 0.000 1.978 88 K HA -0.151 4.169 4.320 0.000 0.000 0.214 88 K C 1.984 178.609 176.600 0.043 0.000 1.049 88 K CA 2.222 58.529 56.287 0.033 0.000 0.939 88 K CB -0.811 31.692 32.500 0.005 0.000 0.721 88 K HN 0.391 nan 8.250 nan 0.000 0.441 89 T N 1.331 115.901 114.554 0.026 0.000 2.699 89 T HA -0.185 4.165 4.350 0.000 0.000 0.268 89 T C 1.643 176.390 174.700 0.078 0.000 1.036 89 T CA 1.548 63.667 62.100 0.033 0.000 1.147 89 T CB -0.439 68.434 68.868 0.009 0.000 0.862 89 T HN 0.224 nan 8.240 nan 0.000 0.446 90 F N 1.347 121.274 119.950 -0.038 0.000 2.134 90 F HA -0.018 4.509 4.527 0.000 0.000 0.299 90 F C 2.268 178.093 175.800 0.040 0.000 1.097 90 F CA 1.179 59.181 58.000 0.003 0.000 1.264 90 F CB -0.425 38.586 39.000 0.018 0.000 1.001 90 F HN 0.073 nan 8.300 nan 0.000 0.479 91 M N -0.258 119.327 119.600 -0.025 0.000 2.132 91 M HA -0.203 4.277 4.480 0.000 0.000 0.263 91 M C 1.757 177.994 176.300 -0.105 0.000 1.065 91 M CA 1.691 56.937 55.300 -0.091 0.000 1.122 91 M CB -0.561 32.060 32.600 0.036 0.000 1.365 91 M HN 0.013 nan 8.290 nan 0.000 0.411 92 D N 0.740 121.110 120.400 -0.051 0.000 2.123 92 D HA -0.128 4.512 4.640 0.000 0.000 0.196 92 D C 1.872 178.133 176.300 -0.066 0.000 0.992 92 D CA 1.683 55.660 54.000 -0.038 0.000 0.833 92 D CB -0.224 40.572 40.800 -0.007 0.000 0.954 92 D HN 0.350 nan 8.370 nan 0.000 0.455 93 A N 0.045 122.806 122.820 -0.099 0.000 2.119 93 A HA -0.035 4.285 4.320 0.000 0.000 0.217 93 A C 1.998 179.497 177.584 -0.142 0.000 1.153 93 A CA 0.908 52.886 52.037 -0.098 0.000 0.692 93 A CB -0.028 18.925 19.000 -0.077 0.000 0.799 93 A HN 0.098 nan 8.150 nan 0.000 0.458 94 S N -0.259 115.295 115.700 -0.243 0.000 2.614 94 S HA 0.395 4.865 4.470 0.000 0.000 0.230 94 S C 1.788 176.317 174.600 -0.118 0.000 0.952 94 S CA 0.318 58.381 58.200 -0.228 0.000 0.949 94 S CB 0.052 63.012 63.200 -0.400 0.000 0.786 94 S HN 0.727 nan 8.310 nan 0.000 0.478 95 A N 1.851 124.622 122.820 -0.082 0.000 1.929 95 A HA -0.187 4.133 4.320 0.000 0.000 0.221 95 A C 1.785 179.344 177.584 -0.042 0.000 1.211 95 A CA 1.824 53.830 52.037 -0.052 0.000 0.657 95 A CB -0.467 18.513 19.000 -0.034 0.000 0.827 95 A HN 0.549 nan 8.150 nan 0.000 0.462 96 L N -2.119 119.083 121.223 -0.036 0.000 2.467 96 L HA 0.029 4.369 4.340 0.000 0.000 0.213 96 L C 2.644 179.498 176.870 -0.028 0.000 1.053 96 L CA 0.924 55.747 54.840 -0.027 0.000 0.847 96 L CB -0.468 41.580 42.059 -0.018 0.000 1.075 96 L HN 0.436 nan 8.230 nan 0.000 0.479 97 T N -0.763 113.773 114.554 -0.031 0.000 2.614 97 T HA 0.215 4.565 4.350 0.000 0.000 0.263 97 T C 1.180 175.862 174.700 -0.031 0.000 1.055 97 T CA 0.644 62.726 62.100 -0.030 0.000 1.162 97 T CB -0.794 68.059 68.868 -0.025 0.000 0.863 97 T HN 0.455 nan 8.240 nan 0.000 0.414 98 G N 1.119 109.891 108.800 -0.047 0.000 2.756 98 G HA2 -0.062 3.898 3.960 0.000 0.000 0.678 98 G HA3 -0.062 3.898 3.960 0.000 0.000 0.678 98 G C -0.699 174.185 174.900 -0.027 0.000 1.349 98 G CA -0.589 44.486 45.100 -0.041 0.000 0.847 98 G HN 0.715 nan 8.290 nan 0.000 0.548 99 I N 1.580 122.154 120.570 0.006 0.000 2.331 99 I HA 0.299 4.469 4.170 0.000 0.000 0.292 99 I C -1.792 174.368 176.117 0.071 0.000 0.998 99 I CA -1.874 59.466 61.300 0.066 0.000 1.267 99 I CB 1.483 39.572 38.000 0.149 0.000 1.386 99 I HN 0.205 nan 8.210 nan 0.000 0.476 100 P HA -0.013 nan 4.420 nan 0.000 0.260 100 P C 1.071 178.402 177.300 0.052 0.000 1.172 100 P CA 0.077 63.205 63.100 0.046 0.000 0.760 100 P CB 0.676 32.396 31.700 0.035 0.000 0.773 101 L N 5.881 127.139 121.223 0.059 0.000 2.030 101 L HA -0.235 4.105 4.340 0.000 0.000 0.222 101 L C -0.662 176.229 176.870 0.034 0.000 1.082 101 L CA 2.574 57.463 54.840 0.083 0.000 0.785 101 L CB -1.440 40.662 42.059 0.073 0.000 0.895 101 L HN 0.453 nan 8.230 nan 0.000 0.439 102 P HA -0.185 nan 4.420 nan 0.000 0.218 102 P C 1.545 178.791 177.300 -0.091 0.000 1.148 102 P CA 1.082 64.143 63.100 -0.065 0.000 0.822 102 P CB 0.032 31.696 31.700 -0.059 0.000 0.784 103 L N -0.915 120.243 121.223 -0.108 0.000 2.072 103 L HA -0.053 4.287 4.340 0.000 0.000 0.205 103 L C 2.199 178.905 176.870 -0.273 0.000 1.079 103 L CA 1.517 56.184 54.840 -0.287 0.000 0.752 103 L CB -1.144 40.764 42.059 -0.251 0.000 0.906 103 L HN -0.143 nan 8.230 nan 0.000 0.436 104 I N -0.369 120.200 120.570 -0.002 0.000 2.127 104 I HA -0.384 3.786 4.170 0.000 0.000 0.241 104 I C 2.573 178.836 176.117 0.242 0.000 1.075 104 I CA 1.806 63.224 61.300 0.198 0.000 1.334 104 I CB -0.447 37.736 38.000 0.305 0.000 1.040 104 I HN 0.303 nan 8.210 nan 0.000 0.405 105 K N 0.619 121.132 120.400 0.188 0.000 2.020 105 K HA -0.266 4.054 4.320 0.000 0.000 0.212 105 K C 2.377 179.122 176.600 0.241 0.000 1.050 105 K CA 2.181 58.570 56.287 0.170 0.000 0.929 105 K CB -0.220 32.153 32.500 -0.212 0.000 0.714 105 K HN 0.195 nan 8.250 nan 0.000 0.443 106 S N -0.628 115.123 115.700 0.086 0.000 2.370 106 S HA -0.172 4.298 4.470 0.000 0.000 0.226 106 S C 1.968 176.716 174.600 0.247 0.000 1.033 106 S CA 1.067 59.328 58.200 0.102 0.000 1.011 106 S CB -0.412 62.772 63.200 -0.028 0.000 0.852 106 S HN 0.394 nan 8.310 nan 0.000 0.457 107 Y N 1.106 121.470 120.300 0.106 0.000 2.114 107 Y HA 0.002 4.552 4.550 0.000 0.000 0.284 107 Y C 2.384 178.333 175.900 0.082 0.000 1.143 107 Y CA 0.721 58.865 58.100 0.074 0.000 1.135 107 Y CB -1.400 37.105 38.460 0.075 0.000 0.980 107 Y HN 0.307 nan 8.280 nan 0.000 0.499 108 L N -0.860 120.550 121.223 0.311 0.000 2.046 108 L HA -0.224 4.116 4.340 0.000 0.000 0.208 108 L C 2.258 179.209 176.870 0.135 0.000 1.077 108 L CA 1.471 56.438 54.840 0.212 0.000 0.747 108 L CB -1.150 41.009 42.059 0.167 0.000 0.896 108 L HN 0.119 nan 8.230 nan 0.000 0.432 109 F N 0.263 120.136 119.950 -0.129 0.000 2.095 109 F HA -0.283 4.244 4.527 0.000 0.000 0.298 109 F C 2.523 178.176 175.800 -0.245 0.000 1.104 109 F CA 2.049 59.718 58.000 -0.551 0.000 1.232 109 F CB -0.436 38.216 39.000 -0.580 0.000 0.987 109 F HN 0.247 nan 8.300 nan 0.000 0.475 110 Q N -0.139 119.628 119.800 -0.054 0.000 2.084 110 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 110 Q C 2.345 178.294 176.000 -0.084 0.000 0.978 110 Q CA 1.910 57.672 55.803 -0.069 0.000 0.844 110 Q CB -0.359 28.410 28.738 0.051 0.000 0.898 110 Q HN 0.452 nan 8.270 nan 0.000 0.426 111 L N 0.172 121.360 121.223 -0.058 0.000 2.093 111 L HA -0.189 4.152 4.340 0.000 0.000 0.208 111 L C 2.219 179.028 176.870 -0.101 0.000 1.085 111 L CA 0.861 55.656 54.840 -0.074 0.000 0.755 111 L CB -0.344 41.686 42.059 -0.048 0.000 0.904 111 L HN 0.225 nan 8.230 nan 0.000 0.435 112 L N -0.934 120.216 121.223 -0.122 0.000 2.201 112 L HA -0.176 4.164 4.340 0.000 0.000 0.212 112 L C 2.625 179.380 176.870 -0.191 0.000 1.105 112 L CA 0.953 55.713 54.840 -0.133 0.000 0.775 112 L CB -0.400 41.588 42.059 -0.118 0.000 0.913 112 L HN 0.318 nan 8.230 nan 0.000 0.440 113 Q N -0.232 119.411 119.800 -0.260 0.000 2.046 113 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 113 Q C 2.381 178.215 176.000 -0.276 0.000 0.975 113 Q CA 1.451 57.127 55.803 -0.212 0.000 0.836 113 Q CB -0.419 28.233 28.738 -0.144 0.000 0.896 113 Q HN 0.578 nan 8.270 nan 0.000 0.428 114 G N 0.945 109.619 108.800 -0.209 0.000 2.440 114 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 114 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 114 G C 1.347 176.137 174.900 -0.184 0.000 1.154 114 G CA 0.641 45.586 45.100 -0.258 0.000 0.767 114 G HN 0.188 nan 8.290 nan 0.000 0.552 115 L N 1.153 122.277 121.223 -0.166 0.000 2.044 115 L HA 0.290 4.630 4.340 0.000 0.000 0.205 115 L C 3.166 179.846 176.870 -0.316 0.000 1.075 115 L CA 1.823 56.516 54.840 -0.244 0.000 0.747 115 L CB -0.827 41.106 42.059 -0.209 0.000 0.903 115 L HN 0.244 nan 8.230 nan 0.000 0.435 116 A N -0.824 121.911 122.820 -0.142 0.000 1.927 116 A HA -0.344 3.976 4.320 0.000 0.000 0.220 116 A C 2.322 179.925 177.584 0.031 0.000 1.185 116 A CA 2.342 54.365 52.037 -0.022 0.000 0.639 116 A CB -1.311 17.684 19.000 -0.009 0.000 0.820 116 A HN 0.515 nan 8.150 nan 0.000 0.451 117 F N 0.058 119.904 119.950 -0.173 0.000 2.134 117 F HA -0.216 4.311 4.527 0.000 0.000 0.299 117 F C 2.567 178.410 175.800 0.071 0.000 1.097 117 F CA 1.654 59.594 58.000 -0.100 0.000 1.264 117 F CB -0.473 38.248 39.000 -0.466 0.000 1.001 117 F HN 0.324 nan 8.300 nan 0.000 0.479 118 C N 0.019 119.418 119.300 0.165 0.000 2.436 118 C HA -0.214 4.246 4.460 0.000 0.000 0.277 118 C C 2.762 177.910 174.990 0.263 0.000 1.241 118 C CA 1.279 60.415 59.018 0.197 0.000 1.721 118 C CB -1.487 26.345 27.740 0.153 0.000 2.043 118 C HN 0.505 nan 8.230 nan 0.000 0.472 119 H N 0.542 119.756 119.070 0.240 0.000 2.387 119 H HA -0.062 4.494 4.556 0.000 0.000 0.299 119 H C 2.463 177.895 175.328 0.174 0.000 1.090 119 H CA 1.649 57.876 56.048 0.298 0.000 1.332 119 H CB -0.942 28.971 29.762 0.251 0.000 1.386 119 H HN 0.384 nan 8.280 nan 0.000 0.516 120 S N 0.162 115.954 115.700 0.154 0.000 2.419 120 S HA -0.149 4.321 4.470 0.000 0.000 0.235 120 S C 0.885 175.273 174.600 -0.353 0.000 1.019 120 S CA 1.123 59.266 58.200 -0.097 0.000 0.982 120 S CB -0.198 62.889 63.200 -0.189 0.000 0.789 120 S HN 0.608 nan 8.310 nan 0.000 0.490 121 H N 0.521 119.469 119.070 -0.204 0.000 2.488 121 H HA 0.298 4.854 4.556 0.000 0.000 0.294 121 H C 0.329 175.538 175.328 -0.198 0.000 1.088 121 H CA -0.274 55.637 56.048 -0.228 0.000 1.086 121 H CB -0.092 29.497 29.762 -0.288 0.000 1.569 121 H HN 0.250 nan 8.280 nan 0.000 0.548 122 R N -1.475 118.864 120.500 -0.269 0.000 3.301 122 R HA -0.153 4.187 4.340 0.000 0.000 0.249 122 R C -1.520 174.535 176.300 -0.408 0.000 0.964 122 R CA 0.474 56.078 56.100 -0.827 0.000 0.653 122 R CB -3.190 26.541 30.300 -0.949 0.000 1.043 122 R HN 0.118 nan 8.270 nan 0.000 0.454 123 V N 1.305 121.349 119.914 0.215 0.000 2.448 123 V HA 0.471 4.591 4.120 0.000 0.000 0.295 123 V C 0.511 177.012 176.094 0.679 0.000 1.025 123 V CA -0.909 61.643 62.300 0.421 0.000 0.859 123 V CB 1.814 33.832 31.823 0.325 0.000 0.988 123 V HN 0.324 nan 8.190 nan 0.000 0.431 124 L N 4.083 125.635 121.223 0.549 0.000 2.289 124 L HA 0.469 4.809 4.340 0.000 0.000 0.285 124 L C 1.411 178.454 176.870 0.288 0.000 1.049 124 L CA -0.548 54.529 54.840 0.394 0.000 0.804 124 L CB 0.958 43.151 42.059 0.223 0.000 1.195 124 L HN 0.740 nan 8.230 nan 0.000 0.428 125 H N 4.428 123.601 119.070 0.172 0.000 2.294 125 H HA 0.013 4.569 4.556 0.000 0.000 0.306 125 H C 0.696 175.997 175.328 -0.045 0.000 1.065 125 H CA 1.524 57.543 56.048 -0.048 0.000 1.343 125 H CB 0.512 30.158 29.762 -0.192 0.000 1.396 125 H HN 0.630 nan 8.280 nan 0.000 0.506 126 R N -0.304 120.297 120.500 0.168 0.000 3.963 126 R HA -0.167 4.173 4.340 0.000 0.000 0.394 126 R C -0.679 175.674 176.300 0.088 0.000 1.131 126 R CA 0.988 57.142 56.100 0.089 0.000 1.059 126 R CB -1.652 28.674 30.300 0.044 0.000 1.614 126 R HN 0.337 nan 8.270 nan 0.000 0.546 127 D N 0.067 120.616 120.400 0.249 0.000 3.279 127 D HA 0.202 4.842 4.640 0.000 0.000 0.336 127 D C -0.716 175.660 176.300 0.127 0.000 1.512 127 D CA -0.219 53.873 54.000 0.155 0.000 0.754 127 D CB 0.384 41.207 40.800 0.038 0.000 1.278 127 D HN 0.104 nan 8.370 nan 0.000 0.553 128 L N 1.944 123.168 121.223 0.003 0.000 2.433 128 L HA 0.277 4.617 4.340 0.000 0.000 0.275 128 L C 0.577 177.239 176.870 -0.348 0.000 1.128 128 L CA 0.522 55.205 54.840 -0.261 0.000 0.875 128 L CB 0.183 42.081 42.059 -0.268 0.000 1.171 128 L HN 0.061 nan 8.230 nan 0.000 0.463 129 K N 2.349 122.479 120.400 -0.449 0.000 2.555 129 K HA 0.488 4.808 4.320 0.000 0.000 0.279 129 K C -2.753 173.596 176.600 -0.418 0.000 0.986 129 K CA -1.726 54.102 56.287 -0.765 0.000 0.880 129 K CB 1.477 33.574 32.500 -0.672 0.000 1.474 129 K HN -0.132 nan 8.250 nan 0.000 0.433 130 P HA -0.151 nan 4.420 nan 0.000 0.218 130 P C 0.691 177.911 177.300 -0.134 0.000 1.148 130 P CA 1.244 64.252 63.100 -0.152 0.000 0.822 130 P CB 0.181 31.861 31.700 -0.034 0.000 0.784 131 Q N -0.957 118.764 119.800 -0.131 0.000 2.226 131 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 131 Q C 1.299 177.213 176.000 -0.143 0.000 0.975 131 Q CA 1.163 56.894 55.803 -0.119 0.000 0.866 131 Q CB -0.708 27.967 28.738 -0.104 0.000 0.915 131 Q HN 0.270 nan 8.270 nan 0.000 0.440 132 N N -0.589 118.012 118.700 -0.165 0.000 2.270 132 N HA 0.133 4.873 4.740 0.000 0.000 0.198 132 N C -0.771 174.629 175.510 -0.183 0.000 1.117 132 N CA 0.241 53.196 53.050 -0.158 0.000 0.845 132 N CB 0.611 39.022 38.487 -0.126 0.000 0.980 132 N HN 0.193 nan 8.380 nan 0.000 0.486 133 L N 1.349 122.453 121.223 -0.198 0.000 2.319 133 L HA 0.485 4.825 4.340 0.000 0.000 0.281 133 L C -0.539 176.192 176.870 -0.233 0.000 1.005 133 L CA -0.495 54.216 54.840 -0.216 0.000 0.828 133 L CB 1.634 43.559 42.059 -0.222 0.000 1.227 133 L HN -0.249 nan 8.230 nan 0.000 0.415 134 L N 5.128 126.209 121.223 -0.237 0.000 2.334 134 L HA 0.678 5.018 4.340 0.000 0.000 0.276 134 L C -0.308 176.379 176.870 -0.304 0.000 1.014 134 L CA -0.796 53.883 54.840 -0.268 0.000 0.815 134 L CB 2.033 43.943 42.059 -0.248 0.000 1.268 134 L HN 0.540 nan 8.230 nan 0.000 0.428 135 I N -0.379 119.984 120.570 -0.346 0.000 2.608 135 I HA 0.606 4.776 4.170 0.000 0.000 0.295 135 I C -0.816 175.182 176.117 -0.198 0.000 1.049 135 I CA -0.656 60.444 61.300 -0.333 0.000 1.063 135 I CB 1.996 39.727 38.000 -0.448 0.000 1.248 135 I HN 0.638 nan 8.210 nan 0.000 0.424 136 N N 2.095 120.772 118.700 -0.037 0.000 2.671 136 N HA 0.404 5.144 4.740 0.000 0.000 0.303 136 N C 0.655 176.281 175.510 0.192 0.000 1.277 136 N CA -0.067 53.072 53.050 0.148 0.000 0.933 136 N CB 0.599 39.112 38.487 0.044 0.000 1.190 136 N HN 0.733 nan 8.380 nan 0.000 0.600 137 T N -3.563 111.037 114.554 0.076 0.000 3.043 137 T HA 0.075 4.425 4.350 0.000 0.000 0.263 137 T C 0.749 175.446 174.700 -0.005 0.000 1.094 137 T CA 0.576 62.643 62.100 -0.054 0.000 1.127 137 T CB -0.195 68.556 68.868 -0.196 0.000 0.905 137 T HN 0.485 nan 8.240 nan 0.000 0.490 138 E N 1.329 121.537 120.200 0.012 0.000 2.371 138 E HA 0.207 4.558 4.350 0.000 0.000 0.194 138 E C 1.693 178.310 176.600 0.027 0.000 1.012 138 E CA 0.762 57.169 56.400 0.013 0.000 0.860 138 E CB 0.089 29.793 29.700 0.007 0.000 0.811 138 E HN 0.731 nan 8.360 nan 0.000 0.502 139 G N 0.724 109.557 108.800 0.054 0.000 2.198 139 G HA2 -0.123 3.837 3.960 0.000 0.000 0.156 139 G HA3 -0.123 3.837 3.960 0.000 0.000 0.156 139 G C 0.332 175.330 174.900 0.164 0.000 1.012 139 G CA -0.092 45.066 45.100 0.097 0.000 0.692 139 G HN 0.441 nan 8.290 nan 0.000 0.492 140 A N 0.057 122.924 122.820 0.080 0.000 2.340 140 A HA 0.812 5.132 4.320 0.000 0.000 0.268 140 A C 0.004 177.557 177.584 -0.052 0.000 1.100 140 A CA 0.077 52.135 52.037 0.035 0.000 0.803 140 A CB 0.827 19.817 19.000 -0.016 0.000 1.043 140 A HN 1.224 nan 8.150 nan 0.000 0.488 141 I N 0.692 121.192 120.570 -0.116 0.000 2.646 141 I HA 0.561 4.731 4.170 0.000 0.000 0.299 141 I C -0.754 175.268 176.117 -0.158 0.000 1.036 141 I CA -0.642 60.487 61.300 -0.285 0.000 1.074 141 I CB 1.744 39.399 38.000 -0.574 0.000 1.258 141 I HN 0.662 nan 8.210 nan 0.000 0.430 142 K N 7.492 127.795 120.400 -0.162 0.000 2.501 142 K HA 0.472 4.792 4.320 0.000 0.000 0.252 142 K C -1.424 175.131 176.600 -0.075 0.000 0.934 142 K CA -0.801 55.435 56.287 -0.085 0.000 0.797 142 K CB 2.336 34.796 32.500 -0.067 0.000 1.270 142 K HN 0.512 nan 8.250 nan 0.000 0.431 143 L N 2.211 123.427 121.223 -0.010 0.000 2.499 143 L HA 0.336 4.676 4.340 0.000 0.000 0.273 143 L C 0.387 177.374 176.870 0.195 0.000 1.195 143 L CA 0.085 54.930 54.840 0.009 0.000 0.882 143 L CB 0.177 42.277 42.059 0.068 0.000 1.133 143 L HN 0.766 nan 8.230 nan 0.000 0.483 144 A N 2.028 124.900 122.820 0.086 0.000 2.504 144 A HA 0.554 4.874 4.320 0.000 0.000 0.285 144 A C -0.477 177.177 177.584 0.117 0.000 1.261 144 A CA -0.428 51.700 52.037 0.152 0.000 0.741 144 A CB 1.163 20.129 19.000 -0.058 0.000 1.327 144 A HN 0.719 nan 8.150 nan 0.000 0.441 145 D N -1.524 118.910 120.400 0.056 0.000 3.278 145 D HA -0.148 4.492 4.640 0.000 0.000 0.233 145 D C -0.631 175.605 176.300 -0.106 0.000 1.149 145 D CA 0.672 54.672 54.000 -0.000 0.000 0.957 145 D CB -1.169 39.594 40.800 -0.063 0.000 0.913 145 D HN 0.420 nan 8.370 nan 0.000 0.409 146 F N -0.050 119.885 119.950 -0.025 0.000 2.663 146 F HA 0.318 4.845 4.527 0.000 0.000 0.299 146 F C 2.305 178.098 175.800 -0.012 0.000 1.143 146 F CA 0.330 58.276 58.000 -0.090 0.000 1.387 146 F CB 0.332 39.347 39.000 0.025 0.000 1.019 146 F HN 0.352 nan 8.300 nan 0.000 0.523 147 G N -0.380 108.525 108.800 0.174 0.000 2.471 147 G HA2 -0.167 3.793 3.960 0.000 0.000 0.219 147 G HA3 -0.167 3.793 3.960 0.000 0.000 0.219 147 G C 1.444 176.359 174.900 0.026 0.000 1.125 147 G CA 0.627 45.861 45.100 0.222 0.000 0.775 147 G HN 0.350 nan 8.290 nan 0.000 0.548 148 L N 0.435 121.618 121.223 -0.067 0.000 2.616 148 L HA 0.486 4.826 4.340 0.000 0.000 0.229 148 L C 1.769 178.588 176.870 -0.084 0.000 1.110 148 L CA 0.041 54.834 54.840 -0.078 0.000 0.884 148 L CB 0.243 42.250 42.059 -0.086 0.000 1.115 148 L HN 0.167 nan 8.230 nan 0.000 0.481 149 A N 0.947 123.693 122.820 -0.124 0.000 2.507 149 A HA 0.393 4.713 4.320 0.000 0.000 0.235 149 A C 0.429 178.039 177.584 0.043 0.000 1.070 149 A CA 0.165 52.186 52.037 -0.027 0.000 0.768 149 A CB 0.036 19.097 19.000 0.102 0.000 1.011 149 A HN 0.445 nan 8.150 nan 0.000 0.502 150 R N 0.370 120.913 120.500 0.073 0.000 2.774 150 R HA 0.701 5.041 4.340 0.000 0.000 0.272 150 R C -0.646 175.696 176.300 0.071 0.000 1.000 150 R CA -0.073 56.044 56.100 0.028 0.000 0.906 150 R CB 1.370 31.626 30.300 -0.073 0.000 1.227 150 R HN 1.050 nan 8.270 nan 0.000 0.468 151 A N 2.712 125.540 122.820 0.015 0.000 2.409 151 A HA 0.516 4.836 4.320 0.000 0.000 0.262 151 A C -0.527 177.040 177.584 -0.028 0.000 1.113 151 A CA -0.534 51.501 52.037 -0.004 0.000 0.790 151 A CB -0.311 18.669 19.000 -0.033 0.000 1.046 151 A HN 0.597 nan 8.150 nan 0.000 0.496 152 F N 1.232 121.136 119.950 -0.077 0.000 2.541 152 F HA 0.869 5.396 4.527 0.000 0.000 0.331 152 F C 0.470 176.305 175.800 0.060 0.000 1.057 152 F CA -0.726 57.239 58.000 -0.058 0.000 0.975 152 F CB 0.997 39.994 39.000 -0.005 0.000 1.246 152 F HN 0.653 nan 8.300 nan 0.000 0.484 153 G N 0.013 109.035 108.800 0.370 0.000 2.552 153 G HA2 0.594 4.554 3.960 0.000 0.000 0.324 153 G HA3 0.594 4.554 3.960 0.000 0.000 0.324 153 G C -1.861 173.184 174.900 0.243 0.000 1.217 153 G CA -1.080 44.130 45.100 0.182 0.000 0.989 153 G HN 0.679 nan 8.290 nan 0.000 0.490 154 V N 2.416 122.396 119.914 0.109 0.000 2.376 154 V HA 0.390 4.510 4.120 0.000 0.000 0.287 154 V C -1.565 174.549 176.094 0.034 0.000 1.015 154 V CA -0.966 61.392 62.300 0.097 0.000 0.834 154 V CB 1.083 32.942 31.823 0.060 0.000 1.001 154 V HN 0.802 nan 8.190 nan 0.000 0.428 155 P HA 0.431 nan 4.420 nan 0.000 0.276 155 P C -0.215 177.075 177.300 -0.016 0.000 1.252 155 P CA -0.353 62.735 63.100 -0.021 0.000 0.802 155 P CB 1.122 32.752 31.700 -0.117 0.000 1.035 156 V N -0.704 119.195 119.914 -0.025 0.000 2.928 156 V HA 0.112 4.232 4.120 0.000 0.000 0.307 156 V C 0.683 176.625 176.094 -0.253 0.000 1.105 156 V CA -0.177 62.106 62.300 -0.029 0.000 1.223 156 V CB -0.371 31.435 31.823 -0.028 0.000 0.930 156 V HN 0.458 nan 8.190 nan 0.000 0.499 157 R N 2.123 122.439 120.500 -0.307 0.000 2.527 157 R HA 0.464 4.804 4.340 0.000 0.000 0.243 157 R C 0.129 176.070 176.300 -0.598 0.000 1.206 157 R CA -0.567 55.361 56.100 -0.287 0.000 1.134 157 R CB 0.531 30.715 30.300 -0.194 0.000 1.347 157 R HN 0.841 nan 8.270 nan 0.000 0.580 158 T N 1.660 116.018 114.554 -0.326 0.000 2.870 158 T HA 0.217 4.567 4.350 0.000 0.000 0.300 158 T C -0.704 173.716 174.700 -0.466 0.000 0.989 158 T CA 0.358 62.195 62.100 -0.437 0.000 1.139 158 T CB 0.040 68.742 68.868 -0.275 0.000 0.920 158 T HN 0.204 nan 8.240 nan 0.000 0.537 162 E N 2.214 122.384 120.200 -0.049 0.000 2.110 162 E HA 0.344 4.694 4.350 0.000 0.000 0.300 162 E C -1.053 175.484 176.600 -0.105 0.000 1.278 162 E CA 0.015 56.322 56.400 -0.156 0.000 1.365 162 E CB 1.222 30.892 29.700 -0.051 0.000 1.283 162 E HN 0.095 nan 8.360 nan 0.000 0.490 163 V N 1.218 121.040 119.914 -0.153 0.000 2.841 163 V HA 0.421 4.541 4.120 0.000 0.000 0.310 163 V C -1.087 174.940 176.094 -0.112 0.000 1.090 163 V CA -0.939 61.303 62.300 -0.098 0.000 0.930 163 V CB 2.137 33.922 31.823 -0.063 0.000 1.014 163 V HN 0.236 nan 8.190 nan 0.000 0.425 164 V N 3.500 123.385 119.914 -0.048 0.000 3.322 164 V HA -0.154 3.966 4.120 0.000 0.000 0.477 164 V C 0.190 176.312 176.094 0.046 0.000 0.682 164 V CA 0.294 62.604 62.300 0.016 0.000 2.020 164 V CB -1.354 30.489 31.823 0.035 0.000 2.473 164 V HN 1.075 nan 8.190 nan 0.000 0.500 165 T N 6.385 120.989 114.554 0.084 0.000 2.765 165 T HA 0.070 4.420 4.350 0.000 0.000 0.275 165 T C 1.234 176.023 174.700 0.148 0.000 1.007 165 T CA 0.736 62.891 62.100 0.091 0.000 1.175 165 T CB 0.472 69.411 68.868 0.119 0.000 0.993 165 T HN 1.056 nan 8.240 nan 0.000 0.510 166 L N 4.199 125.453 121.223 0.051 0.000 2.064 166 L HA -0.156 4.184 4.340 0.000 0.000 0.216 166 L C 1.792 178.791 176.870 0.213 0.000 1.077 166 L CA 2.036 56.931 54.840 0.091 0.000 0.766 166 L CB -0.577 41.517 42.059 0.059 0.000 0.890 166 L HN 0.753 nan 8.230 nan 0.000 0.435 167 W N -1.156 120.089 121.300 -0.092 0.000 2.465 167 W HA -0.108 4.552 4.660 0.000 0.000 0.268 167 W C 1.652 177.887 176.519 -0.475 0.000 1.242 167 W CA 0.707 57.854 57.345 -0.330 0.000 1.248 167 W CB -0.870 28.238 29.460 -0.587 0.000 1.118 167 W HN 0.290 nan 8.180 nan 0.000 0.587 168 Y N -0.960 119.571 120.300 0.386 0.000 2.584 168 Y HA 0.272 4.822 4.550 0.000 0.000 0.254 168 Y C 1.078 177.222 175.900 0.406 0.000 1.177 168 Y CA -0.610 57.708 58.100 0.364 0.000 1.216 168 Y CB -0.264 38.338 38.460 0.236 0.000 1.172 168 Y HN -0.337 nan 8.280 nan 0.000 0.529 169 R N 1.666 122.376 120.500 0.350 0.000 2.297 169 R HA 0.677 5.017 4.340 0.000 0.000 0.308 169 R C -0.130 176.092 176.300 -0.130 0.000 1.029 169 R CA -0.426 55.750 56.100 0.127 0.000 0.929 169 R CB 0.647 30.974 30.300 0.045 0.000 1.046 169 R HN 0.193 nan 8.270 nan 0.000 0.461 170 A N 5.847 128.451 122.820 -0.359 0.000 2.407 170 A HA 0.280 4.600 4.320 0.000 0.000 0.248 170 A C -1.652 175.572 177.584 -0.600 0.000 1.082 170 A CA -1.414 50.052 52.037 -0.951 0.000 0.785 170 A CB 0.312 19.022 19.000 -0.483 0.000 1.020 170 A HN 0.755 nan 8.150 nan 0.000 0.489 171 P HA -0.184 nan 4.420 nan 0.000 0.222 171 P C 0.918 178.345 177.300 0.212 0.000 1.147 171 P CA 1.374 64.395 63.100 -0.132 0.000 0.790 171 P CB 0.149 31.895 31.700 0.076 0.000 0.780 172 E N 0.676 121.021 120.200 0.242 0.000 2.208 172 E HA -0.105 4.245 4.350 0.000 0.000 0.193 172 E C 2.033 178.762 176.600 0.216 0.000 0.988 172 E CA 0.793 57.417 56.400 0.373 0.000 0.828 172 E CB -1.088 28.862 29.700 0.417 0.000 0.763 172 E HN 0.306 nan 8.360 nan 0.000 0.478 173 I N 1.082 121.712 120.570 0.100 0.000 2.193 173 I HA -0.222 3.948 4.170 0.000 0.000 0.240 173 I C 2.686 178.928 176.117 0.207 0.000 1.084 173 I CA 0.815 62.188 61.300 0.122 0.000 1.365 173 I CB -0.362 37.593 38.000 -0.076 0.000 1.064 173 I HN -0.019 nan 8.210 nan 0.000 0.410 174 L N 0.429 121.708 121.223 0.094 0.000 2.127 174 L HA -0.192 4.149 4.340 0.000 0.000 0.211 174 L C 2.109 179.061 176.870 0.137 0.000 1.089 174 L CA 1.286 56.182 54.840 0.093 0.000 0.757 174 L CB -0.441 41.610 42.059 -0.015 0.000 0.899 174 L HN 0.291 nan 8.230 nan 0.000 0.434 175 L N -0.465 120.849 121.223 0.152 0.000 2.611 175 L HA 0.218 4.558 4.340 0.000 0.000 0.229 175 L C 1.284 178.192 176.870 0.063 0.000 1.137 175 L CA 0.293 55.219 54.840 0.142 0.000 0.901 175 L CB -0.333 41.811 42.059 0.143 0.000 1.098 175 L HN 0.412 nan 8.230 nan 0.000 0.456 176 G N 0.297 109.123 108.800 0.043 0.000 2.198 176 G HA2 -0.330 3.630 3.960 0.000 0.000 0.257 176 G HA3 -0.330 3.630 3.960 0.000 0.000 0.257 176 G C 0.349 175.193 174.900 -0.092 0.000 1.042 176 G CA 0.170 45.193 45.100 -0.129 0.000 0.791 176 G HN 0.428 nan 8.290 nan 0.000 0.502 177 C N 0.677 119.987 119.300 0.018 0.000 2.642 177 C HA 0.470 4.930 4.460 0.000 0.000 0.420 177 C C 2.275 177.229 174.990 -0.059 0.000 1.349 177 C CA 0.593 59.620 59.018 0.014 0.000 1.821 177 C CB 0.239 28.063 27.740 0.139 0.000 2.637 177 C HN 0.757 nan 8.230 nan 0.000 0.605 178 K N 3.165 123.424 120.400 -0.235 0.000 2.365 178 K HA -0.043 4.277 4.320 0.000 0.000 0.199 178 K C -0.659 175.549 176.600 -0.654 0.000 1.045 178 K CA 1.069 57.068 56.287 -0.479 0.000 0.962 178 K CB -0.087 32.026 32.500 -0.644 0.000 0.759 178 K HN 0.754 nan 8.250 nan 0.000 0.469 179 Y N 1.111 121.363 120.300 -0.080 0.000 2.331 179 Y HA 0.300 4.850 4.550 0.000 0.000 0.334 179 Y C -0.581 175.309 175.900 -0.018 0.000 0.960 179 Y CA -1.862 56.143 58.100 -0.158 0.000 1.130 179 Y CB 1.014 39.401 38.460 -0.122 0.000 1.164 179 Y HN 0.040 nan 8.280 nan 0.000 0.458 180 Y N -0.540 119.853 120.300 0.155 0.000 2.598 180 Y HA 0.917 5.467 4.550 0.000 0.000 0.340 180 Y C -0.182 175.762 175.900 0.074 0.000 1.038 180 Y CA -1.358 56.814 58.100 0.121 0.000 1.100 180 Y CB 1.742 40.272 38.460 0.116 0.000 1.281 180 Y HN 0.499 nan 8.280 nan 0.000 0.488 181 S N -0.955 114.879 115.700 0.223 0.000 3.642 181 S HA 0.240 4.710 4.470 0.000 0.000 0.312 181 S C 1.067 175.587 174.600 -0.133 0.000 1.117 181 S CA -0.027 58.141 58.200 -0.055 0.000 1.104 181 S CB 0.412 63.522 63.200 -0.151 0.000 1.397 181 S HN 1.017 nan 8.310 nan 0.000 0.756 182 T N 0.816 115.127 114.554 -0.406 0.000 2.803 182 T HA -0.044 4.306 4.350 0.000 0.000 0.269 182 T C 1.750 176.333 174.700 -0.194 0.000 1.052 182 T CA 1.670 63.415 62.100 -0.592 0.000 1.136 182 T CB -0.956 67.406 68.868 -0.844 0.000 0.864 182 T HN 0.708 nan 8.240 nan 0.000 0.467 183 A N 1.604 124.396 122.820 -0.046 0.000 2.076 183 A HA 0.039 4.359 4.320 0.000 0.000 0.220 183 A C 2.665 180.338 177.584 0.150 0.000 1.160 183 A CA 1.748 53.832 52.037 0.078 0.000 0.653 183 A CB -1.087 17.959 19.000 0.078 0.000 0.801 183 A HN 0.930 nan 8.150 nan 0.000 0.455 184 V N -2.623 117.362 119.914 0.120 0.000 2.719 184 V HA -0.110 4.010 4.120 0.000 0.000 0.252 184 V C 1.548 177.771 176.094 0.215 0.000 1.065 184 V CA 2.240 64.619 62.300 0.131 0.000 1.086 184 V CB -0.544 31.270 31.823 -0.015 0.000 0.700 184 V HN 0.361 nan 8.190 nan 0.000 0.467 185 D N 0.588 121.116 120.400 0.215 0.000 2.194 185 D HA 0.021 4.661 4.640 0.000 0.000 0.204 185 D C 2.216 178.660 176.300 0.241 0.000 0.964 185 D CA 1.125 55.272 54.000 0.246 0.000 0.846 185 D CB -0.011 40.995 40.800 0.345 0.000 0.962 185 D HN 0.398 nan 8.370 nan 0.000 0.490 186 I N 0.663 121.387 120.570 0.257 0.000 2.163 186 I HA -0.244 3.926 4.170 0.000 0.000 0.243 186 I C 2.396 178.646 176.117 0.221 0.000 1.085 186 I CA 0.858 62.286 61.300 0.213 0.000 1.347 186 I CB -1.100 37.017 38.000 0.195 0.000 1.044 186 I HN 0.283 nan 8.210 nan 0.000 0.408 187 W N 2.243 123.609 121.300 0.109 0.000 2.317 187 W HA -0.286 4.374 4.660 0.000 0.000 0.318 187 W C 2.650 179.268 176.519 0.165 0.000 1.227 187 W CA 2.297 59.715 57.345 0.121 0.000 1.269 187 W CB -0.424 29.095 29.460 0.098 0.000 1.155 187 W HN 0.136 nan 8.180 nan 0.000 0.484 188 S N 1.238 117.173 115.700 0.392 0.000 2.370 188 S HA -0.217 4.253 4.470 0.000 0.000 0.226 188 S C 1.967 176.672 174.600 0.175 0.000 1.033 188 S CA 1.554 59.952 58.200 0.331 0.000 1.011 188 S CB -0.833 62.525 63.200 0.265 0.000 0.852 188 S HN 0.278 nan 8.310 nan 0.000 0.457 189 L N 1.000 122.291 121.223 0.113 0.000 2.093 189 L HA -0.066 4.274 4.340 0.000 0.000 0.208 189 L C 2.728 179.660 176.870 0.103 0.000 1.085 189 L CA 1.155 56.044 54.840 0.083 0.000 0.755 189 L CB -1.323 40.777 42.059 0.069 0.000 0.904 189 L HN 0.455 nan 8.230 nan 0.000 0.435 190 G N -0.321 108.502 108.800 0.039 0.000 2.491 190 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 190 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 190 G C 1.614 176.469 174.900 -0.076 0.000 1.180 190 G CA 1.127 46.208 45.100 -0.032 0.000 0.774 190 G HN 0.439 nan 8.290 nan 0.000 0.562 191 C N 0.346 119.573 119.300 -0.122 0.000 2.413 191 C HA 0.047 4.507 4.460 0.000 0.000 0.277 191 C C 2.839 177.865 174.990 0.059 0.000 1.265 191 C CA 0.542 59.512 59.018 -0.081 0.000 1.752 191 C CB -1.028 26.755 27.740 0.071 0.000 1.998 191 C HN 0.469 nan 8.230 nan 0.000 0.489 192 I N -0.183 120.484 120.570 0.162 0.000 2.617 192 I HA -0.107 4.063 4.170 0.000 0.000 0.256 192 I C 2.383 178.618 176.117 0.197 0.000 1.167 192 I CA 0.961 62.360 61.300 0.166 0.000 1.469 192 I CB -0.496 37.561 38.000 0.094 0.000 1.098 192 I HN 0.229 nan 8.210 nan 0.000 0.436 193 F N 2.534 122.489 119.950 0.009 0.000 2.075 193 F HA -0.172 4.355 4.527 0.000 0.000 0.297 193 F C 2.486 178.266 175.800 -0.032 0.000 1.113 193 F CA 1.245 59.251 58.000 0.010 0.000 1.218 193 F CB -0.907 38.079 39.000 -0.024 0.000 0.984 193 F HN 0.025 nan 8.300 nan 0.000 0.472 194 A N 0.107 122.791 122.820 -0.227 0.000 1.892 194 A HA -0.300 4.020 4.320 0.000 0.000 0.218 194 A C 2.313 179.767 177.584 -0.217 0.000 1.188 194 A CA 2.075 53.890 52.037 -0.370 0.000 0.631 194 A CB -1.203 17.561 19.000 -0.394 0.000 0.822 194 A HN 0.593 nan 8.150 nan 0.000 0.447 195 E N -1.007 119.135 120.200 -0.096 0.000 2.150 195 E HA -0.112 4.239 4.350 0.000 0.000 0.193 195 E C 2.015 178.630 176.600 0.025 0.000 0.985 195 E CA 0.919 57.299 56.400 -0.033 0.000 0.814 195 E CB -0.153 29.581 29.700 0.057 0.000 0.752 195 E HN 0.677 nan 8.360 nan 0.000 0.466 196 M N -0.185 119.471 119.600 0.092 0.000 2.296 196 M HA -0.122 4.358 4.480 0.000 0.000 0.265 196 M C 2.061 178.419 176.300 0.096 0.000 1.064 196 M CA 0.758 56.149 55.300 0.150 0.000 1.109 196 M CB 0.282 33.046 32.600 0.273 0.000 1.396 196 M HN 0.078 nan 8.290 nan 0.000 0.430 197 V N -0.315 119.616 119.914 0.028 0.000 2.488 197 V HA -0.158 3.962 4.120 0.000 0.000 0.246 197 V C 2.387 178.444 176.094 -0.061 0.000 1.046 197 V CA 2.141 64.425 62.300 -0.026 0.000 1.053 197 V CB -0.841 30.899 31.823 -0.139 0.000 0.679 197 V HN 0.601 nan 8.190 nan 0.000 0.458 198 T N -3.729 110.770 114.554 -0.092 0.000 3.023 198 T HA 0.136 4.486 4.350 0.000 0.000 0.249 198 T C 1.297 175.952 174.700 -0.076 0.000 1.050 198 T CA 0.407 62.445 62.100 -0.104 0.000 1.088 198 T CB 0.071 68.845 68.868 -0.156 0.000 0.946 198 T HN 0.268 nan 8.240 nan 0.000 0.480 199 R N 0.862 121.331 120.500 -0.051 0.000 3.963 199 R HA -0.135 4.205 4.340 0.000 0.000 0.394 199 R C -0.064 176.217 176.300 -0.032 0.000 1.131 199 R CA 1.131 57.215 56.100 -0.027 0.000 1.059 199 R CB -1.047 29.233 30.300 -0.033 0.000 1.614 199 R HN 0.752 nan 8.270 nan 0.000 0.546 200 R N -0.354 120.104 120.500 -0.069 0.000 2.854 200 R HA 0.748 5.088 4.340 0.000 0.000 0.271 200 R C -0.755 175.461 176.300 -0.141 0.000 0.994 200 R CA -0.145 55.901 56.100 -0.091 0.000 0.945 200 R CB 1.516 31.740 30.300 -0.125 0.000 1.194 200 R HN 0.049 nan 8.270 nan 0.000 0.476 201 A N 1.964 124.668 122.820 -0.192 0.000 2.462 201 A HA 0.167 4.487 4.320 0.000 0.000 0.243 201 A C 0.964 178.281 177.584 -0.445 0.000 1.076 201 A CA -0.599 51.265 52.037 -0.289 0.000 0.773 201 A CB 0.350 19.053 19.000 -0.495 0.000 1.010 201 A HN 0.752 nan 8.150 nan 0.000 0.493 202 L N 1.889 122.805 121.223 -0.511 0.000 2.056 202 L HA 0.154 4.494 4.340 0.000 0.000 0.207 202 L C 0.039 176.359 176.870 -0.917 0.000 1.078 202 L CA 1.825 56.198 54.840 -0.779 0.000 0.749 202 L CB -0.355 41.111 42.059 -0.989 0.000 0.901 202 L HN 0.583 nan 8.230 nan 0.000 0.433 203 F N 1.146 120.867 119.950 -0.382 0.000 2.550 203 F HA 0.414 4.941 4.527 0.000 0.000 0.348 203 F C -2.144 173.265 175.800 -0.652 0.000 1.219 203 F CA -2.510 55.264 58.000 -0.377 0.000 1.203 203 F CB 0.247 39.134 39.000 -0.189 0.000 1.436 203 F HN -0.018 nan 8.300 nan 0.000 0.541 204 P HA 0.145 nan 4.420 nan 0.000 0.230 204 P C 0.618 177.595 177.300 -0.540 0.000 1.791 204 P CA 0.277 62.514 63.100 -1.439 0.000 1.020 204 P CB 0.358 31.268 31.700 -1.316 0.000 1.977 205 G N 2.075 110.755 108.800 -0.199 0.000 2.569 205 G HA2 0.088 4.048 3.960 0.000 0.000 0.249 205 G HA3 0.088 4.048 3.960 0.000 0.000 0.249 205 G C 0.595 175.614 174.900 0.199 0.000 1.216 205 G CA -0.427 44.687 45.100 0.023 0.000 0.845 205 G HN 0.268 nan 8.290 nan 0.000 0.568 206 D N -1.132 119.329 120.400 0.101 0.000 2.367 206 D HA 0.067 4.708 4.640 0.000 0.000 0.207 206 D C 1.237 177.566 176.300 0.048 0.000 1.034 206 D CA 0.632 54.697 54.000 0.108 0.000 0.861 206 D CB 0.348 41.194 40.800 0.078 0.000 0.943 206 D HN 0.440 nan 8.370 nan 0.000 0.515 207 S N -0.848 114.857 115.700 0.007 0.000 2.705 207 S HA 0.300 4.770 4.470 0.000 0.000 0.280 207 S C 0.544 175.105 174.600 -0.064 0.000 1.174 207 S CA -0.774 57.407 58.200 -0.031 0.000 0.823 207 S CB 2.219 65.388 63.200 -0.051 0.000 1.162 207 S HN -0.172 nan 8.310 nan 0.000 0.487 208 E N -0.267 119.888 120.200 -0.075 0.000 2.106 208 E HA -0.072 4.278 4.350 0.000 0.000 0.192 208 E C 1.544 178.028 176.600 -0.193 0.000 0.984 208 E CA 1.179 57.522 56.400 -0.095 0.000 0.806 208 E CB -0.248 29.421 29.700 -0.052 0.000 0.750 208 E HN 0.547 nan 8.360 nan 0.000 0.458 209 I N 1.429 121.845 120.570 -0.257 0.000 2.439 209 I HA -0.188 3.982 4.170 0.000 0.000 0.251 209 I C 1.828 177.536 176.117 -0.682 0.000 1.139 209 I CA 1.239 62.229 61.300 -0.516 0.000 1.438 209 I CB 0.002 37.701 38.000 -0.501 0.000 1.085 209 I HN -0.041 nan 8.210 nan 0.000 0.427 210 D N -0.378 119.799 120.400 -0.372 0.000 2.097 210 D HA -0.249 4.391 4.640 0.000 0.000 0.197 210 D C 2.124 178.306 176.300 -0.198 0.000 0.984 210 D CA 1.238 55.099 54.000 -0.232 0.000 0.826 210 D CB -0.063 40.672 40.800 -0.108 0.000 0.973 210 D HN 0.295 nan 8.370 nan 0.000 0.460 211 Q N 0.094 119.787 119.800 -0.178 0.000 2.014 211 Q HA -0.115 4.226 4.340 0.000 0.000 0.207 211 Q C 2.376 178.199 176.000 -0.296 0.000 0.993 211 Q CA 1.531 57.236 55.803 -0.164 0.000 0.850 211 Q CB -0.585 28.099 28.738 -0.089 0.000 0.916 211 Q HN 0.392 nan 8.270 nan 0.000 0.417 212 L N -0.711 120.272 121.223 -0.401 0.000 1.990 212 L HA -0.217 4.123 4.340 0.000 0.000 0.213 212 L C 2.270 178.690 176.870 -0.751 0.000 1.072 212 L CA 1.308 55.740 54.840 -0.680 0.000 0.755 212 L CB -0.629 40.970 42.059 -0.766 0.000 0.889 212 L HN 0.272 nan 8.230 nan 0.000 0.432 213 F N 0.319 119.888 119.950 -0.635 0.000 2.120 213 F HA -0.231 4.296 4.527 0.000 0.000 0.300 213 F C 2.745 178.261 175.800 -0.474 0.000 1.095 213 F CA 1.276 59.031 58.000 -0.408 0.000 1.249 213 F CB -1.064 37.856 39.000 -0.133 0.000 0.995 213 F HN 0.021 nan 8.300 nan 0.000 0.480 214 R N 0.077 120.467 120.500 -0.183 0.000 2.091 214 R HA -0.167 4.173 4.340 0.000 0.000 0.238 214 R C 2.282 178.452 176.300 -0.217 0.000 1.136 214 R CA 1.612 57.607 56.100 -0.175 0.000 0.959 214 R CB -0.546 29.714 30.300 -0.066 0.000 0.856 214 R HN 0.278 nan 8.270 nan 0.000 0.437 215 I N -0.177 120.105 120.570 -0.479 0.000 2.315 215 I HA -0.250 3.920 4.170 0.000 0.000 0.248 215 I C 1.675 177.819 176.117 0.045 0.000 1.117 215 I CA 0.952 61.867 61.300 -0.641 0.000 1.404 215 I CB -0.215 37.434 38.000 -0.585 0.000 1.071 215 I HN 0.050 nan 8.210 nan 0.000 0.419 216 F N 1.293 121.233 119.950 -0.018 0.000 2.146 216 F HA -0.108 4.419 4.527 0.000 0.000 0.298 216 F C 2.616 178.410 175.800 -0.010 0.000 1.096 216 F CA 1.154 59.232 58.000 0.129 0.000 1.275 216 F CB -1.142 38.017 39.000 0.265 0.000 1.008 216 F HN -0.007 nan 8.300 nan 0.000 0.480 217 R N -0.773 119.595 120.500 -0.220 0.000 2.189 217 R HA -0.077 4.263 4.340 0.000 0.000 0.223 217 R C 1.855 178.089 176.300 -0.110 0.000 1.092 217 R CA 1.564 57.402 56.100 -0.436 0.000 0.989 217 R CB -0.546 29.279 30.300 -0.793 0.000 0.876 217 R HN 0.231 nan 8.270 nan 0.000 0.457 218 T N 0.258 114.826 114.554 0.023 0.000 3.010 218 T HA 0.145 4.495 4.350 0.000 0.000 0.252 218 T C 1.532 176.303 174.700 0.117 0.000 1.047 218 T CA 0.589 62.733 62.100 0.074 0.000 1.140 218 T CB 0.305 69.322 68.868 0.247 0.000 0.885 218 T HN 0.106 nan 8.240 nan 0.000 0.464 219 L N 0.170 121.525 121.223 0.220 0.000 2.858 219 L HA 0.433 4.773 4.340 0.000 0.000 0.251 219 L C 0.947 178.044 176.870 0.378 0.000 1.149 219 L CA -0.349 54.659 54.840 0.281 0.000 0.955 219 L CB 0.175 42.353 42.059 0.199 0.000 1.289 219 L HN 0.388 nan 8.230 nan 0.000 0.542 220 G N 0.746 109.748 108.800 0.336 0.000 2.721 220 G HA2 -0.195 3.765 3.960 0.000 0.000 0.686 220 G HA3 -0.195 3.765 3.960 0.000 0.000 0.686 220 G C -0.217 174.809 174.900 0.210 0.000 1.236 220 G CA -0.763 44.504 45.100 0.279 0.000 0.786 220 G HN -0.054 nan 8.290 nan 0.000 0.616 221 T N 4.816 119.382 114.554 0.020 0.000 2.867 221 T HA 0.424 4.774 4.350 0.000 0.000 0.297 221 T C -1.339 173.110 174.700 -0.418 0.000 0.989 221 T CA 0.466 62.250 62.100 -0.526 0.000 1.159 221 T CB 0.948 69.578 68.868 -0.397 0.000 0.928 221 T HN 0.639 nan 8.240 nan 0.000 0.538 222 P HA 0.288 nan 4.420 nan 0.000 0.280 222 P C -0.794 176.368 177.300 -0.230 0.000 1.244 222 P CA -0.530 62.295 63.100 -0.458 0.000 0.784 222 P CB 0.930 32.196 31.700 -0.723 0.000 0.913 223 D N 0.755 121.082 120.400 -0.123 0.000 2.627 223 D HA 0.185 4.825 4.640 0.000 0.000 0.259 223 D C 0.933 177.185 176.300 -0.080 0.000 1.164 223 D CA -0.523 53.416 54.000 -0.102 0.000 1.087 223 D CB 0.283 41.047 40.800 -0.060 0.000 1.217 223 D HN 0.177 nan 8.370 nan 0.000 0.630 224 E N -0.711 119.437 120.200 -0.086 0.000 2.285 224 E HA -0.017 4.334 4.350 0.000 0.000 0.194 224 E C 2.043 178.649 176.600 0.009 0.000 0.997 224 E CA 0.322 56.684 56.400 -0.063 0.000 0.845 224 E CB 0.074 29.721 29.700 -0.088 0.000 0.782 224 E HN 0.298 nan 8.360 nan 0.000 0.491 225 V N 1.324 121.247 119.914 0.015 0.000 2.307 225 V HA -0.198 3.922 4.120 0.000 0.000 0.245 225 V C 2.638 178.783 176.094 0.086 0.000 1.045 225 V CA 1.775 64.102 62.300 0.045 0.000 1.024 225 V CB -0.653 31.190 31.823 0.034 0.000 0.651 225 V HN 0.235 nan 8.190 nan 0.000 0.449 226 V N -3.417 116.552 119.914 0.092 0.000 2.591 226 V HA -0.019 4.101 4.120 0.000 0.000 0.249 226 V C 0.758 176.994 176.094 0.237 0.000 1.053 226 V CA 0.947 63.328 62.300 0.135 0.000 1.068 226 V CB 0.043 31.934 31.823 0.114 0.000 0.689 226 V HN 0.612 nan 8.190 nan 0.000 0.462 227 W N 2.159 123.451 121.300 -0.014 0.000 2.451 227 W HA 0.608 5.268 4.660 0.000 0.000 0.285 227 W C -3.348 173.154 176.519 -0.028 0.000 1.024 227 W CA -3.354 53.994 57.345 0.006 0.000 1.421 227 W CB 0.784 30.223 29.460 -0.036 0.000 1.319 227 W HN 0.136 nan 8.180 nan 0.000 0.366 228 P HA 0.260 nan 4.420 nan 0.000 0.264 228 P C 0.833 178.160 177.300 0.046 0.000 1.193 228 P CA 2.265 65.433 63.100 0.113 0.000 0.763 228 P CB 0.923 32.697 31.700 0.123 0.000 0.810 229 G N 1.621 110.358 108.800 -0.106 0.000 2.213 229 G HA2 -0.316 3.644 3.960 0.000 0.000 0.236 229 G HA3 -0.316 3.644 3.960 0.000 0.000 0.236 229 G C 0.955 175.597 174.900 -0.429 0.000 0.991 229 G CA 0.266 45.248 45.100 -0.196 0.000 0.629 229 G HN 0.399 nan 8.290 nan 0.000 0.517 230 V N 0.149 119.667 119.914 -0.660 0.000 2.324 230 V HA -0.140 3.980 4.120 0.000 0.000 0.250 230 V C 2.939 178.498 176.094 -0.892 0.000 1.060 230 V CA 3.175 64.921 62.300 -0.923 0.000 1.042 230 V CB -1.876 29.427 31.823 -0.867 0.000 0.650 230 V HN 1.056 nan 8.190 nan 0.000 0.450 231 T N -3.129 110.865 114.554 -0.934 0.000 3.118 231 T HA 0.025 4.375 4.350 0.000 0.000 0.260 231 T C 1.656 176.055 174.700 -0.502 0.000 1.139 231 T CA 1.195 62.566 62.100 -1.214 0.000 1.085 231 T CB -0.084 68.326 68.868 -0.763 0.000 0.934 231 T HN 0.454 nan 8.240 nan 0.000 0.518 232 S N 0.392 115.876 115.700 -0.360 0.000 2.511 232 S HA 0.402 4.872 4.470 0.000 0.000 0.214 232 S C 0.716 175.225 174.600 -0.152 0.000 0.997 232 S CA -0.374 57.711 58.200 -0.193 0.000 0.908 232 S CB -0.242 62.864 63.200 -0.156 0.000 0.803 232 S HN 0.496 nan 8.310 nan 0.000 0.504 233 M N 2.230 121.711 119.600 -0.198 0.000 2.250 233 M HA 0.064 4.544 4.480 0.000 0.000 0.337 233 M C -1.697 174.576 176.300 -0.045 0.000 1.161 233 M CA -1.105 54.118 55.300 -0.128 0.000 1.088 233 M CB -0.086 32.409 32.600 -0.175 0.000 1.639 233 M HN -0.107 nan 8.290 nan 0.000 0.447 234 P HA -0.168 nan 4.420 nan 0.000 0.217 234 P C 0.117 177.405 177.300 -0.020 0.000 1.148 234 P CA 1.380 64.451 63.100 -0.048 0.000 0.828 234 P CB 0.195 31.847 31.700 -0.080 0.000 0.783 235 D N -3.285 117.125 120.400 0.018 0.000 2.462 235 D HA 0.058 4.698 4.640 0.000 0.000 0.221 235 D C -0.077 176.278 176.300 0.093 0.000 1.173 235 D CA -0.341 53.686 54.000 0.045 0.000 0.831 235 D CB -0.188 40.651 40.800 0.064 0.000 1.001 235 D HN 0.208 nan 8.370 nan 0.000 0.499 236 Y N 2.234 122.492 120.300 -0.070 0.000 2.359 236 Y HA 0.137 4.687 4.550 0.000 0.000 0.330 236 Y C -0.048 175.570 175.900 -0.470 0.000 1.143 236 Y CA 0.052 58.028 58.100 -0.205 0.000 1.318 236 Y CB 0.525 38.879 38.460 -0.177 0.000 1.234 236 Y HN -0.360 nan 8.280 nan 0.000 0.522 237 K N 8.067 127.363 120.400 -1.841 0.000 2.426 237 K HA 0.240 4.560 4.320 0.000 0.000 0.254 237 K C -2.459 173.278 176.600 -1.438 0.000 0.936 237 K CA -1.877 53.642 56.287 -1.280 0.000 0.801 237 K CB 1.957 33.925 32.500 -0.887 0.000 1.139 237 K HN 0.426 nan 8.250 nan 0.000 0.424 238 P HA -0.082 nan 4.420 nan 0.000 0.242 238 P C 0.668 177.823 177.300 -0.243 0.000 1.197 238 P CA 0.700 63.598 63.100 -0.336 0.000 0.765 238 P CB 0.199 31.849 31.700 -0.084 0.000 0.936 239 S N -2.313 113.228 115.700 -0.265 0.000 2.535 239 S HA 0.082 4.552 4.470 0.000 0.000 0.214 239 S C 0.677 175.269 174.600 -0.013 0.000 0.980 239 S CA -0.551 57.581 58.200 -0.114 0.000 0.907 239 S CB -0.849 62.309 63.200 -0.070 0.000 0.790 239 S HN -0.195 nan 8.310 nan 0.000 0.510 240 F N 4.145 123.993 119.950 -0.169 0.000 2.548 240 F HA 0.217 4.744 4.527 0.000 0.000 0.403 240 F C -2.073 173.533 175.800 -0.323 0.000 1.004 240 F CA -2.227 55.688 58.000 -0.141 0.000 1.177 240 F CB -0.811 38.126 39.000 -0.104 0.000 0.974 240 F HN 0.115 nan 8.300 nan 0.000 0.541 241 P HA 0.014 nan 4.420 nan 0.000 0.266 241 P C -0.788 176.048 177.300 -0.773 0.000 1.195 241 P CA 0.098 62.703 63.100 -0.825 0.000 0.768 241 P CB 0.375 31.124 31.700 -1.584 0.000 0.838 242 K N 2.962 123.013 120.400 -0.582 0.000 2.300 242 K HA 0.226 4.547 4.320 0.000 0.000 0.264 242 K C -0.472 175.964 176.600 -0.273 0.000 1.083 242 K CA -0.313 55.776 56.287 -0.329 0.000 0.958 242 K CB 0.592 32.980 32.500 -0.187 0.000 1.318 242 K HN 0.477 nan 8.250 nan 0.000 0.448 243 W N 1.349 122.607 121.300 -0.070 0.000 2.381 243 W HA 0.395 5.055 4.660 0.000 0.000 0.329 243 W C 0.512 177.027 176.519 -0.006 0.000 1.157 243 W CA -1.138 56.192 57.345 -0.027 0.000 1.240 243 W CB 1.107 30.570 29.460 0.004 0.000 1.199 243 W HN 0.451 nan 8.180 nan 0.000 0.579 244 A N 3.043 126.009 122.820 0.243 0.000 2.407 244 A HA 0.269 4.590 4.320 0.000 0.000 0.248 244 A C 0.358 178.042 177.584 0.167 0.000 1.082 244 A CA -0.384 51.744 52.037 0.152 0.000 0.785 244 A CB 0.219 19.287 19.000 0.113 0.000 1.020 244 A HN 0.674 nan 8.150 nan 0.000 0.489 245 R N 1.688 122.274 120.500 0.143 0.000 2.442 245 R HA 0.106 4.446 4.340 0.000 0.000 0.291 245 R C -0.175 176.196 176.300 0.119 0.000 1.069 245 R CA 0.001 56.193 56.100 0.154 0.000 1.022 245 R CB 0.274 30.671 30.300 0.163 0.000 0.976 245 R HN 0.859 nan 8.270 nan 0.000 0.443 246 Q N 2.191 122.052 119.800 0.102 0.000 2.352 246 Q HA -0.040 4.300 4.340 0.000 0.000 0.260 246 Q C -0.631 175.416 176.000 0.078 0.000 0.976 246 Q CA -0.152 55.684 55.803 0.055 0.000 0.881 246 Q CB 0.923 29.656 28.738 -0.009 0.000 1.235 246 Q HN 0.538 nan 8.270 nan 0.000 0.419 247 D N 1.919 122.354 120.400 0.058 0.000 2.570 247 D HA -0.161 4.480 4.640 0.000 0.000 0.243 247 D C 0.136 176.467 176.300 0.050 0.000 1.171 247 D CA 0.575 54.617 54.000 0.070 0.000 0.879 247 D CB 0.241 41.062 40.800 0.035 0.000 1.143 247 D HN 0.462 nan 8.370 nan 0.000 0.511 248 F N 2.420 122.358 119.950 -0.020 0.000 2.365 248 F HA -0.162 4.365 4.527 0.000 0.000 0.300 248 F C 2.523 178.282 175.800 -0.067 0.000 1.090 248 F CA 1.335 59.309 58.000 -0.044 0.000 1.408 248 F CB 0.030 39.006 39.000 -0.041 0.000 1.060 248 F HN 0.469 nan 8.300 nan 0.000 0.534 249 S N -1.059 114.684 115.700 0.070 0.000 2.507 249 S HA -0.113 4.357 4.470 0.000 0.000 0.235 249 S C 1.823 176.373 174.600 -0.082 0.000 0.988 249 S CA 0.500 58.700 58.200 -0.001 0.000 0.944 249 S CB -0.293 62.918 63.200 0.018 0.000 0.762 249 S HN 0.209 nan 8.310 nan 0.000 0.526 250 K N 1.145 121.476 120.400 -0.116 0.000 2.262 250 K HA 0.272 4.592 4.320 0.000 0.000 0.200 250 K C 2.047 178.512 176.600 -0.226 0.000 1.049 250 K CA 0.553 56.756 56.287 -0.141 0.000 0.979 250 K CB -0.814 31.624 32.500 -0.103 0.000 0.773 250 K HN 0.362 nan 8.250 nan 0.000 0.474 251 V N 1.033 120.730 119.914 -0.362 0.000 2.261 251 V HA -0.117 4.003 4.120 0.000 0.000 0.246 251 V C 1.168 177.020 176.094 -0.404 0.000 1.047 251 V CA 1.184 63.195 62.300 -0.483 0.000 1.015 251 V CB -0.075 31.202 31.823 -0.910 0.000 0.642 251 V HN -0.095 nan 8.190 nan 0.000 0.446 252 V N 0.885 120.578 119.914 -0.369 0.000 2.383 252 V HA 0.261 4.381 4.120 0.000 0.000 0.264 252 V C -1.842 174.133 176.094 -0.199 0.000 1.001 252 V CA -0.831 61.293 62.300 -0.294 0.000 0.828 252 V CB 1.005 32.609 31.823 -0.365 0.000 1.069 252 V HN 0.336 nan 8.190 nan 0.000 0.451 253 P HA -0.048 nan 4.420 nan 0.000 0.218 253 P C -1.271 175.985 177.300 -0.074 0.000 1.148 253 P CA 1.254 64.293 63.100 -0.103 0.000 0.822 253 P CB -0.594 31.051 31.700 -0.091 0.000 0.784 254 P HA -0.040 nan 4.420 nan 0.000 0.226 254 P C 0.167 177.452 177.300 -0.025 0.000 1.153 254 P CA 0.513 63.587 63.100 -0.043 0.000 0.777 254 P CB -0.180 31.494 31.700 -0.042 0.000 0.794 255 L N 2.065 123.255 121.223 -0.055 0.000 2.455 255 L HA 0.050 4.390 4.340 0.000 0.000 0.272 255 L C 0.890 177.765 176.870 0.010 0.000 1.174 255 L CA -0.037 54.783 54.840 -0.033 0.000 0.869 255 L CB -0.381 41.602 42.059 -0.126 0.000 1.130 255 L HN 0.079 nan 8.230 nan 0.000 0.474 256 D N 2.831 123.267 120.400 0.059 0.000 2.363 256 D HA -0.058 4.582 4.640 0.000 0.000 0.240 256 D C 0.729 177.067 176.300 0.063 0.000 1.236 256 D CA -0.404 53.639 54.000 0.071 0.000 0.927 256 D CB 0.535 41.403 40.800 0.114 0.000 1.150 256 D HN 0.643 nan 8.370 nan 0.000 0.458 257 E N -0.250 119.988 120.200 0.064 0.000 2.086 257 E HA -0.268 4.082 4.350 0.000 0.000 0.205 257 E C 1.147 177.796 176.600 0.081 0.000 1.027 257 E CA 1.825 58.262 56.400 0.062 0.000 0.830 257 E CB 0.098 29.832 29.700 0.057 0.000 0.751 257 E HN 0.399 nan 8.360 nan 0.000 0.456 258 D N -0.944 119.538 120.400 0.137 0.000 2.117 258 D HA -0.093 4.547 4.640 0.000 0.000 0.198 258 D C 1.845 178.194 176.300 0.081 0.000 0.982 258 D CA 1.179 55.319 54.000 0.233 0.000 0.828 258 D CB -0.672 40.321 40.800 0.322 0.000 0.967 258 D HN 0.357 nan 8.370 nan 0.000 0.464 259 G N 0.980 109.762 108.800 -0.030 0.000 2.440 259 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 259 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 259 G C 1.740 176.494 174.900 -0.244 0.000 1.154 259 G CA 0.475 45.305 45.100 -0.450 0.000 0.767 259 G HN 0.231 nan 8.290 nan 0.000 0.552 260 R N 0.165 120.611 120.500 -0.091 0.000 2.075 260 R HA -0.020 4.320 4.340 0.000 0.000 0.232 260 R C 2.959 179.169 176.300 -0.149 0.000 1.126 260 R CA 1.270 57.360 56.100 -0.015 0.000 0.963 260 R CB -0.493 29.860 30.300 0.089 0.000 0.858 260 R HN 0.434 nan 8.270 nan 0.000 0.435 261 S N 1.123 116.761 115.700 -0.103 0.000 2.359 261 S HA -0.162 4.309 4.470 0.000 0.000 0.224 261 S C 1.934 176.438 174.600 -0.160 0.000 1.035 261 S CA 1.200 59.357 58.200 -0.071 0.000 1.018 261 S CB -0.184 63.105 63.200 0.149 0.000 0.876 261 S HN 0.217 nan 8.310 nan 0.000 0.448 262 L N 1.201 122.199 121.223 -0.375 0.000 1.994 262 L HA 0.105 4.445 4.340 0.000 0.000 0.208 262 L C 2.286 179.042 176.870 -0.189 0.000 1.071 262 L CA 1.874 56.397 54.840 -0.528 0.000 0.745 262 L CB -1.188 40.334 42.059 -0.895 0.000 0.892 262 L HN 0.460 nan 8.230 nan 0.000 0.431 263 L N -0.411 120.776 121.223 -0.060 0.000 2.042 263 L HA -0.217 4.123 4.340 0.000 0.000 0.210 263 L C 2.816 179.639 176.870 -0.078 0.000 1.076 263 L CA 2.203 57.064 54.840 0.036 0.000 0.749 263 L CB -0.971 41.089 42.059 0.003 0.000 0.893 263 L HN 0.639 nan 8.230 nan 0.000 0.432 264 S N -1.351 114.099 115.700 -0.416 0.000 2.370 264 S HA -0.298 4.172 4.470 0.000 0.000 0.226 264 S C 1.841 176.320 174.600 -0.201 0.000 1.033 264 S CA 1.495 59.290 58.200 -0.674 0.000 1.011 264 S CB -0.757 61.762 63.200 -1.135 0.000 0.852 264 S HN 0.702 nan 8.310 nan 0.000 0.457 265 Q N 0.584 120.320 119.800 -0.106 0.000 2.123 265 Q HA 0.107 4.447 4.340 0.000 0.000 0.199 265 Q C 2.352 178.379 176.000 0.046 0.000 0.966 265 Q CA 1.399 57.204 55.803 0.003 0.000 0.845 265 Q CB -0.418 28.320 28.738 -0.001 0.000 0.907 265 Q HN 0.638 nan 8.270 nan 0.000 0.439 266 M N 0.058 119.671 119.600 0.022 0.000 2.279 266 M HA -0.102 4.378 4.480 0.000 0.000 0.264 266 M C 1.275 177.589 176.300 0.023 0.000 1.062 266 M CA 1.168 56.494 55.300 0.044 0.000 1.099 266 M CB 0.084 32.704 32.600 0.035 0.000 1.394 266 M HN 0.164 nan 8.290 nan 0.000 0.426 267 L N -1.315 119.889 121.223 -0.032 0.000 2.965 267 L HA 0.198 4.538 4.340 0.000 0.000 0.254 267 L C 0.107 177.006 176.870 0.048 0.000 1.220 267 L CA -0.437 54.302 54.840 -0.167 0.000 1.023 267 L CB -0.403 41.495 42.059 -0.267 0.000 1.355 267 L HN 0.153 nan 8.230 nan 0.000 0.545 268 H N -1.100 117.984 119.070 0.023 0.000 3.001 268 H HA -0.073 4.483 4.556 0.000 0.000 0.334 268 H C 0.676 176.003 175.328 -0.002 0.000 1.034 268 H CA 0.813 56.866 56.048 0.008 0.000 1.420 268 H CB 0.643 30.406 29.762 0.001 0.000 1.405 268 H HN 0.021 nan 8.280 nan 0.000 0.593 269 Y N 1.380 121.533 120.300 -0.245 0.000 2.109 269 Y HA -0.158 4.392 4.550 0.000 0.000 0.285 269 Y C 1.289 176.612 175.900 -0.961 0.000 1.131 269 Y CA 1.746 59.571 58.100 -0.457 0.000 1.121 269 Y CB -0.147 38.127 38.460 -0.311 0.000 0.987 269 Y HN 0.666 nan 8.280 nan 0.000 0.495 270 D N 0.761 120.856 120.400 -0.509 0.000 2.363 270 D HA 0.014 4.654 4.640 0.000 0.000 0.263 270 D C -1.953 174.239 176.300 -0.180 0.000 1.258 270 D CA -1.802 51.848 54.000 -0.584 0.000 0.907 270 D CB 1.105 41.850 40.800 -0.092 0.000 1.107 270 D HN 0.023 nan 8.370 nan 0.000 0.495 271 P HA -0.159 nan 4.420 nan 0.000 0.216 271 P C 0.945 178.261 177.300 0.028 0.000 1.154 271 P CA 1.023 64.113 63.100 -0.017 0.000 0.865 271 P CB 0.266 32.003 31.700 0.061 0.000 0.789 272 N N -1.085 117.639 118.700 0.040 0.000 2.309 272 N HA -0.103 4.637 4.740 0.000 0.000 0.182 272 N C 1.260 176.773 175.510 0.005 0.000 1.018 272 N CA 1.046 54.120 53.050 0.040 0.000 0.876 272 N CB -0.252 38.274 38.487 0.066 0.000 0.972 272 N HN 0.196 nan 8.380 nan 0.000 0.434 273 K N -0.200 120.190 120.400 -0.016 0.000 2.361 273 K HA 0.105 4.425 4.320 0.000 0.000 0.194 273 K C 0.441 176.882 176.600 -0.264 0.000 1.032 273 K CA -0.255 55.932 56.287 -0.166 0.000 1.048 273 K CB 0.733 33.082 32.500 -0.250 0.000 0.842 273 K HN 0.067 nan 8.250 nan 0.000 0.526 274 R N 2.119 122.584 120.500 -0.059 0.000 2.570 274 R HA 0.102 4.442 4.340 0.000 0.000 0.277 274 R C -0.024 176.284 176.300 0.014 0.000 1.039 274 R CA -0.042 56.076 56.100 0.030 0.000 1.065 274 R CB 0.297 30.669 30.300 0.120 0.000 0.964 274 R HN 0.073 nan 8.270 nan 0.000 0.428 275 I N 3.067 123.655 120.570 0.031 0.000 2.692 275 I HA -0.052 4.118 4.170 0.000 0.000 0.284 275 I C 0.310 176.477 176.117 0.084 0.000 1.159 275 I CA 0.420 61.749 61.300 0.048 0.000 1.423 275 I CB 0.859 38.898 38.000 0.065 0.000 1.380 275 I HN 0.805 nan 8.210 nan 0.000 0.580 276 S N 5.708 121.461 115.700 0.089 0.000 2.617 276 S HA 0.382 4.852 4.470 0.000 0.000 0.269 276 S C 1.043 175.721 174.600 0.131 0.000 1.292 276 S CA -0.162 58.108 58.200 0.116 0.000 1.010 276 S CB 1.703 64.966 63.200 0.104 0.000 0.944 276 S HN 0.807 nan 8.310 nan 0.000 0.536 277 A N 1.983 124.896 122.820 0.156 0.000 1.940 277 A HA -0.092 4.228 4.320 0.000 0.000 0.219 277 A C 2.200 179.828 177.584 0.074 0.000 1.176 277 A CA 1.647 53.748 52.037 0.107 0.000 0.631 277 A CB -0.838 18.210 19.000 0.080 0.000 0.814 277 A HN 0.921 nan 8.150 nan 0.000 0.446 278 K N -0.391 120.061 120.400 0.086 0.000 1.985 278 K HA -0.111 4.209 4.320 0.000 0.000 0.210 278 K C 2.207 178.859 176.600 0.087 0.000 1.047 278 K CA 1.310 57.639 56.287 0.069 0.000 0.932 278 K CB -0.346 32.200 32.500 0.077 0.000 0.716 278 K HN 0.374 nan 8.250 nan 0.000 0.439 279 A N 0.766 123.647 122.820 0.101 0.000 2.019 279 A HA -0.068 4.252 4.320 0.000 0.000 0.219 279 A C 2.159 179.845 177.584 0.170 0.000 1.164 279 A CA 1.759 53.866 52.037 0.115 0.000 0.644 279 A CB -0.470 18.587 19.000 0.095 0.000 0.805 279 A HN 0.482 nan 8.150 nan 0.000 0.449 280 A N -0.244 122.689 122.820 0.189 0.000 2.014 280 A HA 0.108 4.428 4.320 0.000 0.000 0.218 280 A C 1.985 179.831 177.584 0.438 0.000 1.163 280 A CA 0.990 53.203 52.037 0.294 0.000 0.652 280 A CB -0.506 18.640 19.000 0.244 0.000 0.808 280 A HN 0.465 nan 8.150 nan 0.000 0.449 281 L N -0.933 120.442 121.223 0.254 0.000 2.189 281 L HA -0.235 4.105 4.340 0.000 0.000 0.214 281 L C 2.644 179.773 176.870 0.431 0.000 1.097 281 L CA 1.173 56.151 54.840 0.230 0.000 0.764 281 L CB -0.390 41.671 42.059 0.003 0.000 0.900 281 L HN 0.454 nan 8.230 nan 0.000 0.436 282 A N -2.547 120.476 122.820 0.338 0.000 2.275 282 A HA -0.018 4.302 4.320 0.000 0.000 0.212 282 A C 0.903 178.659 177.584 0.285 0.000 1.201 282 A CA -0.229 51.973 52.037 0.276 0.000 0.843 282 A CB -0.500 18.600 19.000 0.165 0.000 0.873 282 A HN 0.298 nan 8.150 nan 0.000 0.492 283 H N 1.067 120.327 119.070 0.317 0.000 3.001 283 H HA 0.047 4.603 4.556 0.000 0.000 0.334 283 H C -1.632 173.794 175.328 0.163 0.000 1.034 283 H CA -0.873 55.303 56.048 0.212 0.000 1.420 283 H CB 1.100 30.970 29.762 0.180 0.000 1.405 283 H HN 0.047 nan 8.280 nan 0.000 0.593 284 P HA -0.193 nan 4.420 nan 0.000 0.218 284 P C 1.521 178.904 177.300 0.138 0.000 1.146 284 P CA 0.772 63.873 63.100 0.002 0.000 0.813 284 P CB -0.210 31.433 31.700 -0.095 0.000 0.778 285 F N 0.224 120.265 119.950 0.152 0.000 2.111 285 F HA -0.231 4.296 4.527 0.000 0.000 0.300 285 F C 1.547 177.157 175.800 -0.317 0.000 1.088 285 F CA 1.612 59.500 58.000 -0.186 0.000 1.243 285 F CB -0.938 37.731 39.000 -0.552 0.000 0.996 285 F HN -0.171 nan 8.300 nan 0.000 0.483 286 F N 0.808 120.740 119.950 -0.030 0.000 2.773 286 F HA 0.056 4.583 4.527 0.000 0.000 0.304 286 F C 2.200 177.821 175.800 -0.298 0.000 1.129 286 F CA 0.419 58.237 58.000 -0.304 0.000 1.378 286 F CB -1.361 37.486 39.000 -0.256 0.000 1.095 286 F HN 0.183 nan 8.300 nan 0.000 0.565 287 Q N 0.569 120.343 119.800 -0.044 0.000 2.197 287 Q HA -0.221 4.119 4.340 0.000 0.000 0.207 287 Q C 0.504 176.446 176.000 -0.098 0.000 0.984 287 Q CA 1.981 57.753 55.803 -0.052 0.000 0.869 287 Q CB -0.666 28.055 28.738 -0.029 0.000 0.906 287 Q HN 0.408 nan 8.270 nan 0.000 0.426 288 D N 0.340 120.655 120.400 -0.142 0.000 2.463 288 D HA 0.102 4.742 4.640 0.000 0.000 0.224 288 D C 0.034 176.230 176.300 -0.174 0.000 1.174 288 D CA -0.507 53.411 54.000 -0.137 0.000 0.829 288 D CB 0.073 40.803 40.800 -0.116 0.000 0.993 288 D HN 0.118 nan 8.370 nan 0.000 0.497 289 V N 1.540 121.311 119.914 -0.238 0.000 2.673 289 V HA 0.298 4.418 4.120 0.000 0.000 0.303 289 V C 0.316 176.290 176.094 -0.200 0.000 1.046 289 V CA 0.682 62.816 62.300 -0.277 0.000 1.126 289 V CB 0.644 32.155 31.823 -0.520 0.000 0.934 289 V HN 0.555 nan 8.190 nan 0.000 0.487 290 T N 3.522 117.991 114.554 -0.141 0.000 2.724 290 T HA 0.503 4.853 4.350 0.000 0.000 0.274 290 T C -0.501 174.165 174.700 -0.057 0.000 0.984 290 T CA -0.910 61.138 62.100 -0.087 0.000 1.024 290 T CB 1.495 70.322 68.868 -0.069 0.000 1.320 290 T HN 0.610 nan 8.240 nan 0.000 0.555 291 K N 2.205 122.586 120.400 -0.032 0.000 2.606 291 K HA 0.389 4.709 4.320 0.000 0.000 0.196 291 K C -2.559 174.025 176.600 -0.028 0.000 1.048 291 K CA -1.761 54.517 56.287 -0.015 0.000 1.017 291 K CB 0.276 32.785 32.500 0.014 0.000 1.413 291 K HN 0.393 nan 8.250 nan 0.000 0.568 292 P HA 0.067 nan 4.420 nan 0.000 0.274 292 P C -0.276 176.997 177.300 -0.044 0.000 1.231 292 P CA -0.504 62.567 63.100 -0.047 0.000 0.790 292 P CB 1.101 32.766 31.700 -0.059 0.000 0.951 293 V N 4.146 124.051 119.914 -0.014 0.000 2.811 293 V HA 0.199 4.319 4.120 0.000 0.000 0.302 293 V C -1.360 174.740 176.094 0.010 0.000 1.063 293 V CA -0.885 61.417 62.300 0.004 0.000 1.088 293 V CB 0.209 32.041 31.823 0.015 0.000 0.982 293 V HN 0.713 nan 8.190 nan 0.000 0.485 294 P HA 0.263 nan 4.420 nan 0.000 0.280 294 P C -0.556 176.862 177.300 0.197 0.000 1.272 294 P CA -0.460 62.687 63.100 0.079 0.000 0.819 294 P CB 0.920 32.526 31.700 -0.156 0.000 1.122 295 H N 0.000 119.215 119.070 0.241 0.000 2.539 295 H HA 0.000 4.556 4.556 0.000 0.000 0.296 295 H CA 0.000 56.168 56.048 0.200 0.000 1.023 295 H CB 0.000 29.861 29.762 0.166 0.000 1.292 295 H HN 0.000 nan 8.280 nan 0.000 0.496