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 1h25_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDXXXX XXXXXXXXXX DATA SEQUENCE XVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPV 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 0.000 174.601 174.600 0.002 0.000 1.055 0 S CA 0.000 58.209 58.200 0.015 0.000 1.107 0 S CB 0.000 63.223 63.200 0.038 0.000 0.593 1 M N 2.583 122.158 119.600 -0.041 0.000 2.502 1 M HA 0.282 4.762 4.480 0.000 0.000 0.243 1 M C 1.835 178.136 176.300 0.002 0.000 1.130 1 M CA 0.691 55.966 55.300 -0.041 0.000 1.055 1 M CB -1.101 31.352 32.600 -0.244 0.000 1.457 1 M HN 0.591 nan 8.290 nan 0.000 0.488 2 E N 1.685 121.869 120.200 -0.026 0.000 2.164 2 E HA -0.275 4.075 4.350 0.000 0.000 0.206 2 E C 1.087 177.646 176.600 -0.068 0.000 1.032 2 E CA 1.621 57.997 56.400 -0.040 0.000 0.832 2 E CB -0.076 29.601 29.700 -0.039 0.000 0.742 2 E HN 0.439 nan 8.360 nan 0.000 0.460 3 N N -0.480 118.145 118.700 -0.125 0.000 2.550 3 N HA -0.029 4.711 4.740 0.000 0.000 0.186 3 N C -0.508 174.786 175.510 -0.360 0.000 1.110 3 N CA 0.545 53.440 53.050 -0.259 0.000 0.912 3 N CB -0.048 38.222 38.487 -0.361 0.000 0.968 3 N HN 0.061 nan 8.380 nan 0.000 0.448 4 F N 0.482 120.373 119.950 -0.098 0.000 2.443 4 F HA 0.315 4.842 4.527 0.000 0.000 0.335 4 F C 0.533 176.276 175.800 -0.095 0.000 1.104 4 F CA -0.987 56.952 58.000 -0.101 0.000 1.013 4 F CB 1.508 40.425 39.000 -0.137 0.000 1.136 4 F HN -0.234 nan 8.300 nan 0.000 0.470 5 Q N 3.878 123.756 119.800 0.130 0.000 2.333 5 Q HA 0.335 4.675 4.340 0.000 0.000 0.265 5 Q C -1.105 174.924 176.000 0.048 0.000 0.989 5 Q CA -0.658 55.175 55.803 0.049 0.000 0.842 5 Q CB 1.166 29.914 28.738 0.017 0.000 1.262 5 Q HN 0.493 nan 8.270 nan 0.000 0.451 6 K N 2.581 122.987 120.400 0.009 0.000 2.350 6 K HA 0.150 4.470 4.320 0.000 0.000 0.279 6 K C 0.054 176.683 176.600 0.049 0.000 1.027 6 K CA -0.117 56.183 56.287 0.021 0.000 0.969 6 K CB 1.065 33.534 32.500 -0.053 0.000 0.954 6 K HN 0.529 nan 8.250 nan 0.000 0.474 7 V N 1.633 121.586 119.914 0.064 0.000 3.048 7 V HA -0.011 4.109 4.120 0.000 0.000 0.241 7 V C 0.207 176.340 176.094 0.065 0.000 1.129 7 V CA 0.785 63.106 62.300 0.035 0.000 1.128 7 V CB -0.283 31.527 31.823 -0.022 0.000 0.849 7 V HN 1.020 nan 8.190 nan 0.000 0.475 8 E N -0.818 119.449 120.200 0.111 0.000 2.401 8 E HA 0.232 4.582 4.350 0.000 0.000 0.276 8 E C -1.078 175.546 176.600 0.040 0.000 1.184 8 E CA -0.899 55.556 56.400 0.092 0.000 0.902 8 E CB 1.075 30.794 29.700 0.032 0.000 1.356 8 E HN 0.013 nan 8.360 nan 0.000 0.420 9 K N 1.032 121.379 120.400 -0.089 0.000 2.270 9 K HA 0.354 4.674 4.320 0.000 0.000 0.276 9 K C -0.255 176.271 176.600 -0.124 0.000 1.023 9 K CA -0.130 55.992 56.287 -0.274 0.000 0.955 9 K CB 0.796 33.130 32.500 -0.277 0.000 0.975 9 K HN 0.673 nan 8.250 nan 0.000 0.471 10 I N 1.648 122.148 120.570 -0.118 0.000 4.557 10 I HA 0.238 4.408 4.170 0.000 0.000 0.333 10 I C 0.250 176.339 176.117 -0.048 0.000 1.332 10 I CA 0.068 61.352 61.300 -0.028 0.000 1.240 10 I CB 0.940 38.980 38.000 0.067 0.000 1.312 10 I HN 0.884 nan 8.210 nan 0.000 0.457 11 G N 0.529 109.272 108.800 -0.095 0.000 2.364 11 G HA2 0.347 4.307 3.960 0.000 0.000 0.286 11 G HA3 0.347 4.307 3.960 0.000 0.000 0.286 11 G C -1.616 173.230 174.900 -0.091 0.000 1.241 11 G CA -0.422 44.629 45.100 -0.080 0.000 0.887 11 G HN 0.062 nan 8.290 nan 0.000 0.484 12 E N -1.568 118.592 120.200 -0.066 0.000 2.478 12 E HA 0.525 4.875 4.350 0.000 0.000 0.293 12 E C -0.093 176.473 176.600 -0.057 0.000 1.011 12 E CA -0.092 56.278 56.400 -0.051 0.000 0.834 12 E CB 1.211 30.878 29.700 -0.055 0.000 1.226 12 E HN 1.048 nan 8.360 nan 0.000 0.419 13 G N 0.161 108.934 108.800 -0.045 0.000 2.990 13 G HA2 0.342 4.302 3.960 0.000 0.000 0.208 13 G HA3 0.342 4.302 3.960 0.000 0.000 0.208 13 G C 0.743 175.538 174.900 -0.175 0.000 1.334 13 G CA 0.326 45.352 45.100 -0.124 0.000 1.024 13 G HN 0.581 nan 8.290 nan 0.000 0.574 14 T N -2.301 112.032 114.554 -0.370 0.000 2.937 14 T HA -0.067 4.283 4.350 0.000 0.000 0.260 14 T C 1.803 176.401 174.700 -0.169 0.000 1.051 14 T CA 1.833 63.755 62.100 -0.297 0.000 1.141 14 T CB -0.342 68.330 68.868 -0.327 0.000 0.879 14 T HN 0.539 nan 8.240 nan 0.000 0.459 15 Y N 1.274 121.564 120.300 -0.016 0.000 2.457 15 Y HA 0.726 5.276 4.550 0.000 0.000 0.263 15 Y C 0.852 176.742 175.900 -0.016 0.000 1.164 15 Y CA -1.830 56.259 58.100 -0.018 0.000 1.274 15 Y CB -0.582 37.864 38.460 -0.023 0.000 1.097 15 Y HN 0.486 nan 8.280 nan 0.000 0.523 16 G N -0.603 108.373 108.800 0.294 0.000 2.430 16 G HA2 0.474 4.434 3.960 0.000 0.000 0.300 16 G HA3 0.474 4.434 3.960 0.000 0.000 0.300 16 G C -1.922 173.050 174.900 0.120 0.000 1.330 16 G CA -0.577 44.635 45.100 0.187 0.000 0.813 16 G HN 0.006 nan 8.290 nan 0.000 0.487 17 V N -0.398 119.582 119.914 0.108 0.000 2.716 17 V HA 0.603 4.723 4.120 0.000 0.000 0.304 17 V C 0.106 176.223 176.094 0.038 0.000 1.053 17 V CA -0.670 61.633 62.300 0.005 0.000 0.984 17 V CB 1.670 33.440 31.823 -0.088 0.000 1.021 17 V HN 0.588 nan 8.190 nan 0.000 0.467 18 V N 3.670 123.537 119.914 -0.077 0.000 2.313 18 V HA 0.389 4.510 4.120 0.000 0.000 0.278 18 V C -0.832 175.223 176.094 -0.065 0.000 1.017 18 V CA -0.566 61.740 62.300 0.009 0.000 0.823 18 V CB 0.504 32.328 31.823 0.002 0.000 1.010 18 V HN 0.683 nan 8.190 nan 0.000 0.443 19 Y N 3.114 123.450 120.300 0.061 0.000 2.352 19 Y HA 0.489 5.039 4.550 0.000 0.000 0.326 19 Y C 0.473 176.392 175.900 0.031 0.000 1.166 19 Y CA -0.543 57.581 58.100 0.041 0.000 1.182 19 Y CB 1.402 39.882 38.460 0.034 0.000 1.216 19 Y HN 0.504 nan 8.280 nan 0.000 0.474 20 K N 1.954 122.444 120.400 0.150 0.000 2.159 20 K HA 0.850 5.170 4.320 0.000 0.000 0.266 20 K C -1.307 175.302 176.600 0.014 0.000 0.975 20 K CA -0.366 55.927 56.287 0.011 0.000 0.865 20 K CB 0.865 33.286 32.500 -0.132 0.000 1.087 20 K HN 0.788 nan 8.250 nan 0.000 0.446 21 A N 3.350 126.157 122.820 -0.022 0.000 2.602 21 A HA 0.635 4.955 4.320 0.000 0.000 0.290 21 A C -1.656 175.970 177.584 0.070 0.000 1.114 21 A CA -1.108 50.948 52.037 0.032 0.000 0.683 21 A CB 1.334 20.361 19.000 0.044 0.000 1.281 21 A HN 0.916 nan 8.150 nan 0.000 0.416 22 R N 1.281 121.855 120.500 0.124 0.000 2.628 22 R HA 0.451 4.791 4.340 0.000 0.000 0.288 22 R C -1.275 175.093 176.300 0.114 0.000 0.980 22 R CA -0.724 55.444 56.100 0.114 0.000 0.891 22 R CB 1.388 31.701 30.300 0.023 0.000 1.188 22 R HN 0.633 nan 8.270 nan 0.000 0.450 23 N N 2.983 121.704 118.700 0.034 0.000 2.438 23 N HA -0.015 4.725 4.740 0.000 0.000 0.267 23 N C 0.075 175.487 175.510 -0.163 0.000 1.222 23 N CA 0.254 53.152 53.050 -0.253 0.000 0.930 23 N CB 1.032 39.378 38.487 -0.234 0.000 1.083 23 N HN 0.667 nan 8.380 nan 0.000 0.476 24 K N 3.252 123.539 120.400 -0.188 0.000 2.288 24 K HA -0.025 4.295 4.320 0.000 0.000 0.201 24 K C 1.375 177.912 176.600 -0.106 0.000 1.048 24 K CA 0.786 57.005 56.287 -0.114 0.000 0.956 24 K CB 0.407 32.846 32.500 -0.102 0.000 0.746 24 K HN 0.529 nan 8.250 nan 0.000 0.461 25 L N 0.137 121.277 121.223 -0.139 0.000 2.221 25 L HA -0.055 4.285 4.340 0.000 0.000 0.202 25 L C 2.500 179.319 176.870 -0.085 0.000 1.074 25 L CA 1.086 55.862 54.840 -0.106 0.000 0.795 25 L CB -0.125 41.862 42.059 -0.119 0.000 0.960 25 L HN 0.240 nan 8.230 nan 0.000 0.458 26 T N -4.655 109.842 114.554 -0.095 0.000 3.040 26 T HA 0.202 4.552 4.350 0.000 0.000 0.252 26 T C 1.541 176.217 174.700 -0.040 0.000 1.064 26 T CA 0.658 62.722 62.100 -0.060 0.000 1.110 26 T CB 0.668 69.502 68.868 -0.056 0.000 0.921 26 T HN 0.379 nan 8.240 nan 0.000 0.480 27 G N 1.390 110.163 108.800 -0.045 0.000 2.199 27 G HA2 -0.275 3.686 3.960 0.000 0.000 0.254 27 G HA3 -0.275 3.686 3.960 0.000 0.000 0.254 27 G C -0.112 174.792 174.900 0.006 0.000 0.982 27 G CA 0.240 45.328 45.100 -0.020 0.000 0.632 27 G HN 0.865 nan 8.290 nan 0.000 0.529 28 E N 0.630 120.840 120.200 0.016 0.000 2.465 28 E HA 0.342 4.693 4.350 0.000 0.000 0.260 28 E C 0.382 177.039 176.600 0.094 0.000 0.980 28 E CA -0.158 56.279 56.400 0.061 0.000 0.927 28 E CB 0.541 30.285 29.700 0.073 0.000 0.934 28 E HN 0.191 nan 8.360 nan 0.000 0.459 29 V N 5.370 125.342 119.914 0.097 0.000 2.539 29 V HA 0.406 4.527 4.120 0.000 0.000 0.292 29 V C 0.231 176.413 176.094 0.148 0.000 1.045 29 V CA -0.307 62.028 62.300 0.058 0.000 0.945 29 V CB 1.154 32.956 31.823 -0.034 0.000 0.993 29 V HN 0.597 nan 8.190 nan 0.000 0.464 30 V N 1.182 121.167 119.914 0.118 0.000 3.232 30 V HA 1.003 5.123 4.120 0.000 0.000 0.303 30 V C -0.484 175.711 176.094 0.168 0.000 1.311 30 V CA -0.951 61.469 62.300 0.199 0.000 1.061 30 V CB 1.836 33.752 31.823 0.155 0.000 1.085 30 V HN 1.150 nan 8.190 nan 0.000 0.447 31 A N 2.342 125.315 122.820 0.256 0.000 2.288 31 A HA 0.878 5.198 4.320 0.000 0.000 0.320 31 A C -0.652 177.053 177.584 0.200 0.000 1.217 31 A CA -0.654 51.530 52.037 0.244 0.000 0.840 31 A CB 0.604 19.780 19.000 0.293 0.000 1.179 31 A HN 0.995 nan 8.150 nan 0.000 0.504 32 L N 2.601 123.915 121.223 0.153 0.000 2.282 32 L HA 0.438 4.778 4.340 0.000 0.000 0.288 32 L C 0.266 177.287 176.870 0.253 0.000 1.033 32 L CA -0.391 54.539 54.840 0.151 0.000 0.807 32 L CB 1.587 43.676 42.059 0.050 0.000 1.209 32 L HN 0.671 nan 8.230 nan 0.000 0.423 33 K N 3.168 123.736 120.400 0.280 0.000 2.138 33 K HA 0.394 4.714 4.320 0.000 0.000 0.263 33 K C -0.602 176.068 176.600 0.117 0.000 0.965 33 K CA -0.824 55.603 56.287 0.234 0.000 0.868 33 K CB 1.755 34.433 32.500 0.296 0.000 1.083 33 K HN 0.305 nan 8.250 nan 0.000 0.443 34 K N 4.334 124.752 120.400 0.030 0.000 2.323 34 K HA 0.401 4.721 4.320 0.000 0.000 0.259 34 K C -1.113 175.308 176.600 -0.298 0.000 0.947 34 K CA -0.513 55.636 56.287 -0.229 0.000 0.819 34 K CB 0.868 33.319 32.500 -0.083 0.000 1.109 34 K HN 0.600 nan 8.250 nan 0.000 0.429 35 I N 4.875 125.143 120.570 -0.503 0.000 2.466 35 I HA 0.297 4.467 4.170 0.000 0.000 0.279 35 I C 0.005 175.890 176.117 -0.387 0.000 1.033 35 I CA -0.859 60.047 61.300 -0.657 0.000 1.123 35 I CB 1.520 38.961 38.000 -0.933 0.000 1.237 35 I HN 0.373 nan 8.210 nan 0.000 0.460 36 R N 4.297 124.668 120.500 -0.215 0.000 2.502 36 R HA 0.199 4.539 4.340 0.000 0.000 0.292 36 R C -0.792 175.444 176.300 -0.106 0.000 0.998 36 R CA -0.251 55.775 56.100 -0.123 0.000 1.056 36 R CB 0.307 30.585 30.300 -0.038 0.000 0.939 36 R HN 0.324 nan 8.270 nan 0.000 0.411 37 L N 2.934 124.101 121.223 -0.095 0.000 2.312 37 L HA 0.148 4.488 4.340 0.000 0.000 0.281 37 L C 0.114 176.968 176.870 -0.026 0.000 1.070 37 L CA 0.078 54.881 54.840 -0.062 0.000 0.805 37 L CB 1.380 43.404 42.059 -0.059 0.000 1.174 37 L HN 0.521 nan 8.230 nan 0.000 0.434 38 D N 2.439 122.834 120.400 -0.008 0.000 2.741 38 D HA 0.105 4.745 4.640 0.000 0.000 0.233 38 D C 0.183 176.486 176.300 0.005 0.000 1.160 38 D CA 0.010 54.012 54.000 0.003 0.000 1.003 38 D CB 0.246 41.055 40.800 0.014 0.000 1.064 38 D HN 0.513 nan 8.370 nan 0.000 0.503 39 T N 0.213 114.769 114.554 0.002 0.000 2.791 39 T HA -0.041 4.309 4.350 0.000 0.000 0.323 39 T C 1.214 175.918 174.700 0.007 0.000 1.082 39 T CA 0.031 62.134 62.100 0.005 0.000 1.084 39 T CB 0.849 69.720 68.868 0.004 0.000 0.992 39 T HN 0.334 nan 8.240 nan 0.000 0.547 40 E N -1.566 118.638 120.200 0.008 0.000 4.586 40 E HA -0.239 4.111 4.350 0.000 0.000 0.271 40 E C 1.052 177.657 176.600 0.009 0.000 0.767 40 E CA 2.219 58.624 56.400 0.008 0.000 1.491 40 E CB -1.834 27.870 29.700 0.007 0.000 1.758 40 E HN 0.837 nan 8.360 nan 0.000 0.398 41 T N -2.142 112.418 114.554 0.010 0.000 2.312 41 T HA 0.253 4.604 4.350 0.000 0.000 0.175 41 T C 0.870 175.578 174.700 0.014 0.000 0.727 41 T CA -0.174 61.933 62.100 0.012 0.000 1.333 41 T CB 0.002 68.878 68.868 0.012 0.000 2.928 41 T HN -0.104 nan 8.240 nan 0.000 0.403 42 E N 1.166 121.375 120.200 0.016 0.000 2.481 42 E HA 0.372 4.722 4.350 0.000 0.000 0.198 42 E C 1.253 177.865 176.600 0.020 0.000 1.027 42 E CA 0.529 56.940 56.400 0.019 0.000 0.900 42 E CB 0.121 29.834 29.700 0.023 0.000 0.993 42 E HN 0.804 nan 8.360 nan 0.000 0.482 43 G N 0.914 109.724 108.800 0.017 0.000 2.527 43 G HA2 -0.329 3.631 3.960 0.000 0.000 0.268 43 G HA3 -0.329 3.631 3.960 0.000 0.000 0.268 43 G C 0.019 174.927 174.900 0.014 0.000 1.175 43 G CA -0.057 45.052 45.100 0.015 0.000 0.962 43 G HN 0.113 nan 8.290 nan 0.000 0.560 44 V N 3.536 123.459 119.914 0.016 0.000 2.488 44 V HA 0.459 4.579 4.120 0.000 0.000 0.277 44 V C -1.444 174.671 176.094 0.034 0.000 1.046 44 V CA -0.632 61.675 62.300 0.012 0.000 0.986 44 V CB 1.079 32.908 31.823 0.011 0.000 0.989 44 V HN 0.637 nan 8.190 nan 0.000 0.475 45 P HA 0.109 nan 4.420 nan 0.000 0.268 45 P C 0.902 178.258 177.300 0.094 0.000 1.205 45 P CA -0.078 63.081 63.100 0.097 0.000 0.771 45 P CB 0.693 32.513 31.700 0.200 0.000 0.858 46 S N 0.927 116.673 115.700 0.076 0.000 2.423 46 S HA -0.160 4.310 4.470 0.000 0.000 0.231 46 S C 1.548 176.196 174.600 0.080 0.000 1.014 46 S CA 1.659 59.898 58.200 0.066 0.000 0.965 46 S CB -1.629 61.600 63.200 0.049 0.000 0.785 46 S HN 0.575 nan 8.310 nan 0.000 0.495 47 T N 0.102 114.715 114.554 0.099 0.000 2.915 47 T HA 0.200 4.551 4.350 0.000 0.000 0.269 47 T C 1.939 176.737 174.700 0.162 0.000 1.071 47 T CA 0.960 63.121 62.100 0.102 0.000 1.132 47 T CB -0.673 68.232 68.868 0.060 0.000 0.878 47 T HN 0.575 nan 8.240 nan 0.000 0.479 48 A N 1.589 124.529 122.820 0.199 0.000 1.855 48 A HA 0.240 4.561 4.320 0.000 0.000 0.213 48 A C 2.294 179.934 177.584 0.093 0.000 1.195 48 A CA 0.829 52.964 52.037 0.164 0.000 0.610 48 A CB -0.763 18.287 19.000 0.083 0.000 0.837 48 A HN 0.474 nan 8.150 nan 0.000 0.444 49 I N -0.428 120.184 120.570 0.070 0.000 2.248 49 I HA -0.304 3.866 4.170 0.000 0.000 0.248 49 I C 2.775 178.929 176.117 0.062 0.000 1.107 49 I CA 1.424 62.756 61.300 0.054 0.000 1.373 49 I CB -0.261 37.767 38.000 0.047 0.000 1.055 49 I HN 0.275 nan 8.210 nan 0.000 0.418 50 R N 0.259 120.804 120.500 0.075 0.000 2.061 50 R HA -0.190 4.150 4.340 0.000 0.000 0.230 50 R C 2.310 178.672 176.300 0.104 0.000 1.140 50 R CA 1.737 57.885 56.100 0.079 0.000 0.940 50 R CB -0.428 29.917 30.300 0.075 0.000 0.839 50 R HN 0.364 nan 8.270 nan 0.000 0.429 51 E N 0.872 121.155 120.200 0.139 0.000 2.065 51 E HA -0.251 4.099 4.350 0.000 0.000 0.201 51 E C 1.909 178.588 176.600 0.131 0.000 1.016 51 E CA 1.786 58.302 56.400 0.193 0.000 0.818 51 E CB -0.120 29.722 29.700 0.236 0.000 0.749 51 E HN 0.281 nan 8.360 nan 0.000 0.453 52 I N 0.787 121.413 120.570 0.093 0.000 2.133 52 I HA -0.285 3.885 4.170 0.000 0.000 0.238 52 I C 2.828 178.955 176.117 0.016 0.000 1.074 52 I CA 1.282 62.602 61.300 0.033 0.000 1.342 52 I CB -0.594 37.415 38.000 0.015 0.000 1.053 52 I HN 0.258 nan 8.210 nan 0.000 0.404 53 S N 1.804 117.523 115.700 0.031 0.000 2.368 53 S HA -0.221 4.249 4.470 0.000 0.000 0.226 53 S C 1.975 176.586 174.600 0.018 0.000 1.044 53 S CA 1.374 59.588 58.200 0.024 0.000 1.062 53 S CB -1.144 62.075 63.200 0.032 0.000 0.931 53 S HN 0.367 nan 8.310 nan 0.000 0.440 54 L N 0.300 121.540 121.223 0.029 0.000 1.961 54 L HA -0.012 4.328 4.340 0.000 0.000 0.209 54 L C 2.665 179.502 176.870 -0.055 0.000 1.075 54 L CA 0.931 55.782 54.840 0.018 0.000 0.749 54 L CB -0.916 41.188 42.059 0.074 0.000 0.890 54 L HN 0.262 nan 8.230 nan 0.000 0.433 55 L N 0.398 121.551 121.223 -0.117 0.000 2.171 55 L HA -0.300 4.040 4.340 0.000 0.000 0.216 55 L C 2.503 179.298 176.870 -0.126 0.000 1.084 55 L CA 1.781 56.490 54.840 -0.219 0.000 0.771 55 L CB -0.811 41.172 42.059 -0.127 0.000 0.890 55 L HN 0.214 nan 8.230 nan 0.000 0.437 56 K N -1.004 119.356 120.400 -0.066 0.000 2.211 56 K HA -0.119 4.201 4.320 0.000 0.000 0.203 56 K C 1.406 177.993 176.600 -0.021 0.000 1.050 56 K CA 0.841 57.101 56.287 -0.044 0.000 0.945 56 K CB 0.104 32.590 32.500 -0.023 0.000 0.732 56 K HN 0.529 nan 8.250 nan 0.000 0.451 57 E N 0.973 121.170 120.200 -0.005 0.000 3.381 57 E HA -0.009 4.341 4.350 0.000 0.000 0.509 57 E C 0.660 177.274 176.600 0.025 0.000 0.319 57 E CA -0.243 56.181 56.400 0.040 0.000 3.013 57 E CB -0.410 29.336 29.700 0.076 0.000 2.197 57 E HN 0.048 nan 8.360 nan 0.000 0.410 58 L N 1.863 123.121 121.223 0.058 0.000 3.756 58 L HA -0.232 4.108 4.340 0.000 0.000 0.523 58 L C 0.018 176.863 176.870 -0.042 0.000 1.021 58 L CA 0.239 55.120 54.840 0.069 0.000 0.844 58 L CB -1.716 40.295 42.059 -0.080 0.000 0.982 58 L HN 0.381 nan 8.230 nan 0.000 0.702 59 N N 1.041 119.706 118.700 -0.058 0.000 2.800 59 N HA 0.326 5.066 4.740 0.000 0.000 0.240 59 N C -0.537 174.751 175.510 -0.370 0.000 1.096 59 N CA -0.564 52.393 53.050 -0.155 0.000 0.877 59 N CB 0.594 39.038 38.487 -0.073 0.000 1.138 59 N HN 0.462 nan 8.380 nan 0.000 0.509 60 H N 1.128 119.883 119.070 -0.525 0.000 2.768 60 H HA 0.361 4.917 4.556 0.000 0.000 0.371 60 H C -2.010 173.111 175.328 -0.344 0.000 1.151 60 H CA -1.888 53.762 56.048 -0.662 0.000 1.165 60 H CB 2.093 31.228 29.762 -1.044 0.000 1.722 60 H HN 0.198 nan 8.280 nan 0.000 0.543 61 P HA -0.040 nan 4.420 nan 0.000 0.223 61 P C -0.333 176.961 177.300 -0.010 0.000 1.144 61 P CA 1.255 64.202 63.100 -0.255 0.000 0.783 61 P CB 0.240 31.733 31.700 -0.344 0.000 0.771 62 N N -1.572 117.273 118.700 0.242 0.000 2.200 62 N HA 0.200 4.940 4.740 0.000 0.000 0.224 62 N C -0.105 175.430 175.510 0.042 0.000 1.179 62 N CA -0.161 52.947 53.050 0.096 0.000 0.877 62 N CB 0.391 38.910 38.487 0.053 0.000 1.072 62 N HN 0.100 nan 8.380 nan 0.000 0.519 63 I N 0.835 121.432 120.570 0.046 0.000 2.392 63 I HA 0.208 4.378 4.170 0.000 0.000 0.295 63 I C 0.284 176.428 176.117 0.046 0.000 0.985 63 I CA -1.045 60.282 61.300 0.046 0.000 1.221 63 I CB 1.720 39.715 38.000 -0.009 0.000 1.366 63 I HN -0.161 nan 8.210 nan 0.000 0.467 64 V N 6.742 126.721 119.914 0.107 0.000 2.901 64 V HA -0.004 4.116 4.120 0.000 0.000 0.307 64 V C 0.230 176.401 176.094 0.128 0.000 1.084 64 V CA 0.318 62.690 62.300 0.120 0.000 1.184 64 V CB 1.026 32.943 31.823 0.156 0.000 0.941 64 V HN 0.781 nan 8.190 nan 0.000 0.493 65 K N 5.373 125.852 120.400 0.131 0.000 2.206 65 K HA 0.464 4.784 4.320 0.000 0.000 0.264 65 K C -1.021 175.614 176.600 0.058 0.000 0.967 65 K CA -0.884 55.442 56.287 0.065 0.000 0.844 65 K CB 1.444 33.953 32.500 0.015 0.000 1.099 65 K HN 0.606 nan 8.250 nan 0.000 0.441 66 L N 6.757 127.918 121.223 -0.103 0.000 2.312 66 L HA 0.205 4.545 4.340 0.000 0.000 0.287 66 L C 0.089 176.819 176.870 -0.233 0.000 1.091 66 L CA 0.260 54.862 54.840 -0.396 0.000 0.846 66 L CB 0.375 42.188 42.059 -0.410 0.000 1.219 66 L HN 0.880 nan 8.230 nan 0.000 0.439 67 L N 2.885 123.993 121.223 -0.192 0.000 2.270 67 L HA 0.248 4.588 4.340 0.000 0.000 0.210 67 L C 0.177 177.008 176.870 -0.065 0.000 1.104 67 L CA 0.506 55.298 54.840 -0.079 0.000 0.804 67 L CB -0.072 41.983 42.059 -0.006 0.000 0.937 67 L HN 0.655 nan 8.230 nan 0.000 0.450 68 D N -2.271 118.063 120.400 -0.110 0.000 2.653 68 D HA 0.325 4.965 4.640 0.000 0.000 0.258 68 D C -1.471 174.775 176.300 -0.091 0.000 1.252 68 D CA -0.223 53.744 54.000 -0.055 0.000 0.777 68 D CB 2.537 43.349 40.800 0.019 0.000 1.339 68 D HN -0.390 nan 8.370 nan 0.000 0.422 69 V N 2.696 122.591 119.914 -0.032 0.000 2.398 69 V HA 0.432 4.553 4.120 0.000 0.000 0.282 69 V C -0.130 175.979 176.094 0.024 0.000 1.014 69 V CA -0.525 61.746 62.300 -0.049 0.000 0.838 69 V CB 1.094 32.887 31.823 -0.050 0.000 1.018 69 V HN 0.414 nan 8.190 nan 0.000 0.432 70 I N 4.529 125.115 120.570 0.027 0.000 2.315 70 I HA 0.419 4.589 4.170 0.000 0.000 0.291 70 I C 0.042 176.209 176.117 0.084 0.000 1.006 70 I CA -0.411 60.954 61.300 0.109 0.000 1.265 70 I CB 0.920 38.981 38.000 0.100 0.000 1.387 70 I HN 0.570 nan 8.210 nan 0.000 0.475 71 H N 3.681 122.790 119.070 0.063 0.000 2.482 71 H HA 0.578 5.134 4.556 0.000 0.000 0.344 71 H C -0.238 175.125 175.328 0.059 0.000 1.151 71 H CA -0.023 56.054 56.048 0.047 0.000 1.300 71 H CB 1.404 31.177 29.762 0.019 0.000 1.494 71 H HN 0.462 nan 8.280 nan 0.000 0.542 72 T N 0.980 115.624 114.554 0.150 0.000 2.864 72 T HA 0.119 4.470 4.350 0.000 0.000 0.299 72 T C 0.829 175.572 174.700 0.071 0.000 1.166 72 T CA -0.884 61.277 62.100 0.101 0.000 1.007 72 T CB 1.618 70.535 68.868 0.082 0.000 1.219 72 T HN 0.669 nan 8.240 nan 0.000 0.506 73 E N 0.990 121.221 120.200 0.051 0.000 2.150 73 E HA -0.104 4.246 4.350 0.000 0.000 0.193 73 E C 0.808 177.417 176.600 0.014 0.000 0.985 73 E CA 1.022 57.443 56.400 0.034 0.000 0.814 73 E CB 0.099 29.815 29.700 0.027 0.000 0.752 73 E HN 0.380 nan 8.360 nan 0.000 0.466 74 N N 0.087 118.786 118.700 -0.001 0.000 2.210 74 N HA 0.106 4.846 4.740 0.000 0.000 0.203 74 N C -0.040 175.427 175.510 -0.072 0.000 1.175 74 N CA 0.180 53.214 53.050 -0.026 0.000 0.894 74 N CB 1.173 39.648 38.487 -0.020 0.000 1.041 74 N HN 0.015 nan 8.380 nan 0.000 0.506 75 K N 0.790 121.133 120.400 -0.096 0.000 2.375 75 K HA 0.439 4.759 4.320 0.000 0.000 0.249 75 K C -1.299 175.142 176.600 -0.264 0.000 0.942 75 K CA -0.757 55.395 56.287 -0.225 0.000 0.806 75 K CB 2.612 34.928 32.500 -0.307 0.000 1.227 75 K HN -0.189 nan 8.250 nan 0.000 0.430 76 L N 2.584 123.578 121.223 -0.381 0.000 2.341 76 L HA 0.432 4.772 4.340 0.000 0.000 0.278 76 L C -1.569 175.047 176.870 -0.423 0.000 1.005 76 L CA -0.477 54.147 54.840 -0.360 0.000 0.818 76 L CB 0.946 42.799 42.059 -0.343 0.000 1.259 76 L HN 0.481 nan 8.230 nan 0.000 0.418 77 Y N 4.594 124.778 120.300 -0.193 0.000 2.331 77 Y HA 0.569 5.119 4.550 0.000 0.000 0.334 77 Y C -0.448 175.359 175.900 -0.155 0.000 0.960 77 Y CA -0.610 57.402 58.100 -0.147 0.000 1.130 77 Y CB 1.508 39.889 38.460 -0.131 0.000 1.164 77 Y HN 0.324 nan 8.280 nan 0.000 0.458 78 L N 4.158 125.408 121.223 0.046 0.000 2.325 78 L HA 0.697 5.037 4.340 0.000 0.000 0.279 78 L C -0.695 176.131 176.870 -0.073 0.000 1.054 78 L CA -1.255 53.540 54.840 -0.075 0.000 0.804 78 L CB 1.308 43.349 42.059 -0.031 0.000 1.200 78 L HN 0.247 nan 8.230 nan 0.000 0.436 79 V N 2.939 122.710 119.914 -0.238 0.000 2.326 79 V HA 0.391 4.511 4.120 0.000 0.000 0.281 79 V C -0.352 175.621 176.094 -0.201 0.000 1.015 79 V CA -0.290 61.912 62.300 -0.163 0.000 0.823 79 V CB 0.989 32.718 31.823 -0.158 0.000 1.009 79 V HN 0.403 nan 8.190 nan 0.000 0.436 80 F N 2.252 122.214 119.950 0.019 0.000 2.450 80 F HA 0.454 4.981 4.527 0.000 0.000 0.328 80 F C 0.892 176.736 175.800 0.074 0.000 1.068 80 F CA -0.765 57.262 58.000 0.046 0.000 1.007 80 F CB 1.077 40.112 39.000 0.058 0.000 1.251 80 F HN 0.576 nan 8.300 nan 0.000 0.492 81 E N 1.819 122.179 120.200 0.267 0.000 2.373 81 E HA 0.053 4.403 4.350 0.000 0.000 0.267 81 E C -1.255 175.488 176.600 0.238 0.000 1.032 81 E CA -0.433 56.088 56.400 0.202 0.000 0.889 81 E CB 0.740 30.517 29.700 0.127 0.000 0.984 81 E HN 0.480 nan 8.360 nan 0.000 0.425 82 F N 4.568 124.578 119.950 0.101 0.000 2.438 82 F HA 0.329 4.856 4.527 0.000 0.000 0.356 82 F C -1.135 174.707 175.800 0.070 0.000 1.099 82 F CA -0.574 57.476 58.000 0.083 0.000 1.185 82 F CB 0.440 39.488 39.000 0.081 0.000 1.115 82 F HN 0.406 nan 8.300 nan 0.000 0.526 83 L N 7.287 127.946 121.223 -0.940 0.000 2.341 83 L HA 0.232 4.572 4.340 0.000 0.000 0.278 83 L C 1.377 177.528 176.870 -1.198 0.000 1.005 83 L CA -0.804 53.547 54.840 -0.815 0.000 0.818 83 L CB 1.553 43.386 42.059 -0.376 0.000 1.259 83 L HN 0.711 nan 8.230 nan 0.000 0.418 84 H N 2.653 121.221 119.070 -0.836 0.000 2.390 84 H HA -0.128 4.428 4.556 0.000 0.000 0.298 84 H C -0.174 175.041 175.328 -0.189 0.000 1.106 84 H CA 1.631 57.444 56.048 -0.391 0.000 1.297 84 H CB 0.388 30.118 29.762 -0.053 0.000 1.375 84 H HN 0.728 nan 8.280 nan 0.000 0.509 85 Q N 0.424 119.751 119.800 -0.789 0.000 2.707 85 Q HA 0.376 4.716 4.340 0.000 0.000 0.307 85 Q C -1.760 174.021 176.000 -0.365 0.000 0.934 85 Q CA -0.829 54.660 55.803 -0.524 0.000 0.753 85 Q CB 1.625 30.056 28.738 -0.513 0.000 1.478 85 Q HN 0.280 nan 8.270 nan 0.000 0.458 86 D N -0.360 119.904 120.400 -0.227 0.000 2.340 86 D HA 0.281 4.921 4.640 0.000 0.000 0.243 86 D C 0.393 176.634 176.300 -0.099 0.000 0.988 86 D CA -0.879 53.018 54.000 -0.172 0.000 0.959 86 D CB 1.187 41.908 40.800 -0.131 0.000 1.226 86 D HN 0.449 nan 8.370 nan 0.000 0.509 87 L N 0.771 121.938 121.223 -0.094 0.000 2.013 87 L HA -0.158 4.182 4.340 0.000 0.000 0.212 87 L C 2.171 179.100 176.870 0.099 0.000 1.073 87 L CA 2.048 56.894 54.840 0.010 0.000 0.753 87 L CB -0.861 41.182 42.059 -0.027 0.000 0.890 87 L HN 0.737 nan 8.230 nan 0.000 0.432 88 K N -0.238 120.185 120.400 0.038 0.000 2.001 88 K HA -0.310 4.010 4.320 0.000 0.000 0.214 88 K C 2.335 178.971 176.600 0.061 0.000 1.050 88 K CA 2.281 58.600 56.287 0.053 0.000 0.934 88 K CB -0.346 32.169 32.500 0.025 0.000 0.718 88 K HN 0.282 nan 8.250 nan 0.000 0.443 89 K N -0.440 119.985 120.400 0.041 0.000 2.218 89 K HA -0.198 4.123 4.320 0.000 0.000 0.205 89 K C 2.023 178.683 176.600 0.100 0.000 1.046 89 K CA 1.509 57.822 56.287 0.043 0.000 0.933 89 K CB -0.259 32.244 32.500 0.006 0.000 0.728 89 K HN 0.206 nan 8.250 nan 0.000 0.454 90 F N 1.184 121.113 119.950 -0.033 0.000 2.074 90 F HA -0.107 4.420 4.527 0.000 0.000 0.293 90 F C 1.893 177.715 175.800 0.037 0.000 1.116 90 F CA 1.528 59.529 58.000 0.002 0.000 1.212 90 F CB -0.394 38.608 39.000 0.002 0.000 0.998 90 F HN -0.048 nan 8.300 nan 0.000 0.471 91 M N 0.263 119.798 119.600 -0.109 0.000 2.088 91 M HA -0.296 4.184 4.480 0.000 0.000 0.256 91 M C 1.861 178.071 176.300 -0.150 0.000 1.071 91 M CA 2.153 57.345 55.300 -0.180 0.000 1.097 91 M CB -0.909 31.685 32.600 -0.009 0.000 1.315 91 M HN 0.106 nan 8.290 nan 0.000 0.406 92 D N 0.666 121.030 120.400 -0.061 0.000 2.106 92 D HA -0.160 4.480 4.640 0.000 0.000 0.191 92 D C 1.976 178.235 176.300 -0.068 0.000 0.997 92 D CA 1.955 55.930 54.000 -0.040 0.000 0.834 92 D CB -0.393 40.405 40.800 -0.003 0.000 0.956 92 D HN 0.422 nan 8.370 nan 0.000 0.448 93 A N -0.089 122.685 122.820 -0.076 0.000 2.076 93 A HA -0.080 4.240 4.320 0.000 0.000 0.220 93 A C 1.901 179.404 177.584 -0.135 0.000 1.160 93 A CA 1.241 53.238 52.037 -0.066 0.000 0.653 93 A CB -0.017 18.983 19.000 -0.000 0.000 0.801 93 A HN 0.120 nan 8.150 nan 0.000 0.455 94 S N -1.086 114.463 115.700 -0.253 0.000 2.581 94 S HA 0.494 4.964 4.470 0.000 0.000 0.245 94 S C 1.334 175.836 174.600 -0.163 0.000 1.115 94 S CA 0.172 58.221 58.200 -0.252 0.000 1.093 94 S CB 0.436 63.359 63.200 -0.460 0.000 0.853 94 S HN 0.679 nan 8.310 nan 0.000 0.479 95 A N 0.965 123.720 122.820 -0.108 0.000 1.969 95 A HA 0.085 4.405 4.320 0.000 0.000 0.218 95 A C 1.714 179.265 177.584 -0.055 0.000 1.169 95 A CA 1.068 53.062 52.037 -0.071 0.000 0.635 95 A CB -0.242 18.729 19.000 -0.048 0.000 0.810 95 A HN 0.539 nan 8.150 nan 0.000 0.445 96 L N -1.050 120.143 121.223 -0.050 0.000 2.187 96 L HA -0.032 4.308 4.340 0.000 0.000 0.197 96 L C 2.810 179.659 176.870 -0.035 0.000 1.090 96 L CA 1.467 56.285 54.840 -0.036 0.000 0.781 96 L CB -1.227 40.817 42.059 -0.026 0.000 0.956 96 L HN 0.481 nan 8.230 nan 0.000 0.463 97 T N -1.415 113.117 114.554 -0.037 0.000 3.077 97 T HA 0.134 4.485 4.350 0.000 0.000 0.269 97 T C 1.066 175.746 174.700 -0.033 0.000 1.146 97 T CA 0.416 62.499 62.100 -0.028 0.000 1.091 97 T CB -0.923 67.933 68.868 -0.020 0.000 0.892 97 T HN 0.572 nan 8.240 nan 0.000 0.533 98 G N 0.828 109.598 108.800 -0.051 0.000 2.901 98 G HA2 -0.133 3.827 3.960 0.000 0.000 0.654 98 G HA3 -0.133 3.827 3.960 0.000 0.000 0.654 98 G C -0.584 174.286 174.900 -0.048 0.000 1.550 98 G CA -0.376 44.696 45.100 -0.047 0.000 0.978 98 G HN 0.705 nan 8.290 nan 0.000 0.566 99 I N 2.220 122.773 120.570 -0.029 0.000 2.336 99 I HA 0.321 4.491 4.170 0.000 0.000 0.292 99 I C -1.658 174.485 176.117 0.043 0.000 0.991 99 I CA -1.980 59.329 61.300 0.015 0.000 1.227 99 I CB 1.728 39.769 38.000 0.068 0.000 1.366 99 I HN 0.291 nan 8.210 nan 0.000 0.466 100 P HA -0.081 nan 4.420 nan 0.000 0.266 100 P C 0.670 177.993 177.300 0.038 0.000 1.186 100 P CA -0.238 62.881 63.100 0.032 0.000 0.767 100 P CB 0.672 32.386 31.700 0.023 0.000 0.820 101 L N 4.057 125.302 121.223 0.037 0.000 2.156 101 L HA -0.021 4.319 4.340 0.000 0.000 0.208 101 L C -0.876 176.015 176.870 0.035 0.000 1.095 101 L CA 2.224 57.102 54.840 0.063 0.000 0.770 101 L CB -2.280 39.818 42.059 0.066 0.000 0.914 101 L HN 0.355 nan 8.230 nan 0.000 0.439 102 P HA -0.138 nan 4.420 nan 0.000 0.215 102 P C 1.895 179.138 177.300 -0.095 0.000 1.157 102 P CA 0.584 63.645 63.100 -0.066 0.000 0.859 102 P CB 0.013 31.671 31.700 -0.070 0.000 0.786 103 L N -0.175 120.977 121.223 -0.118 0.000 2.021 103 L HA -0.202 4.138 4.340 0.000 0.000 0.215 103 L C 2.170 178.878 176.870 -0.271 0.000 1.074 103 L CA 1.794 56.464 54.840 -0.284 0.000 0.760 103 L CB -1.442 40.479 42.059 -0.230 0.000 0.889 103 L HN -0.095 nan 8.230 nan 0.000 0.433 104 I N -0.924 119.635 120.570 -0.020 0.000 2.264 104 I HA -0.338 3.832 4.170 0.000 0.000 0.248 104 I C 2.550 178.764 176.117 0.162 0.000 1.111 104 I CA 1.460 62.850 61.300 0.150 0.000 1.382 104 I CB -0.345 37.814 38.000 0.265 0.000 1.060 104 I HN 0.288 nan 8.210 nan 0.000 0.418 105 K N 0.087 120.536 120.400 0.081 0.000 2.062 105 K HA -0.142 4.178 4.320 0.000 0.000 0.205 105 K C 2.398 179.082 176.600 0.141 0.000 1.051 105 K CA 1.311 57.639 56.287 0.067 0.000 0.941 105 K CB -0.029 32.354 32.500 -0.195 0.000 0.719 105 K HN 0.079 nan 8.250 nan 0.000 0.440 106 S N -0.396 115.304 115.700 -0.001 0.000 2.356 106 S HA -0.142 4.328 4.470 0.000 0.000 0.223 106 S C 1.815 176.536 174.600 0.202 0.000 1.032 106 S CA 1.090 59.310 58.200 0.033 0.000 1.005 106 S CB -0.283 62.861 63.200 -0.093 0.000 0.867 106 S HN 0.319 nan 8.310 nan 0.000 0.449 107 Y N 1.097 121.464 120.300 0.111 0.000 2.181 107 Y HA 0.006 4.556 4.550 0.000 0.000 0.288 107 Y C 2.207 178.158 175.900 0.086 0.000 1.146 107 Y CA 0.425 58.575 58.100 0.083 0.000 1.164 107 Y CB -1.202 37.308 38.460 0.083 0.000 0.982 107 Y HN 0.290 nan 8.280 nan 0.000 0.515 108 L N -0.873 120.523 121.223 0.288 0.000 2.275 108 L HA -0.140 4.200 4.340 0.000 0.000 0.215 108 L C 1.994 178.970 176.870 0.176 0.000 1.119 108 L CA 1.260 56.215 54.840 0.193 0.000 0.790 108 L CB -1.066 41.040 42.059 0.078 0.000 0.919 108 L HN 0.130 nan 8.230 nan 0.000 0.443 109 F N 0.172 120.111 119.950 -0.019 0.000 2.118 109 F HA -0.130 4.397 4.527 0.000 0.000 0.293 109 F C 2.411 178.071 175.800 -0.233 0.000 1.102 109 F CA 1.701 59.454 58.000 -0.411 0.000 1.247 109 F CB -0.276 38.487 39.000 -0.396 0.000 1.017 109 F HN 0.210 nan 8.300 nan 0.000 0.475 110 Q N 0.329 120.114 119.800 -0.025 0.000 2.167 110 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 110 Q C 2.248 178.171 176.000 -0.128 0.000 0.970 110 Q CA 1.636 57.383 55.803 -0.092 0.000 0.855 110 Q CB -0.426 28.349 28.738 0.061 0.000 0.911 110 Q HN 0.466 nan 8.270 nan 0.000 0.438 111 L N 0.346 121.523 121.223 -0.076 0.000 2.083 111 L HA -0.191 4.149 4.340 0.000 0.000 0.209 111 L C 2.162 178.940 176.870 -0.154 0.000 1.083 111 L CA 0.978 55.761 54.840 -0.097 0.000 0.752 111 L CB -0.257 41.776 42.059 -0.044 0.000 0.899 111 L HN 0.228 nan 8.230 nan 0.000 0.433 112 L N -1.288 119.814 121.223 -0.202 0.000 2.240 112 L HA -0.129 4.211 4.340 0.000 0.000 0.211 112 L C 2.585 179.276 176.870 -0.298 0.000 1.106 112 L CA 0.745 55.449 54.840 -0.226 0.000 0.793 112 L CB -0.323 41.593 42.059 -0.237 0.000 0.927 112 L HN 0.264 nan 8.230 nan 0.000 0.446 113 Q N -0.236 119.332 119.800 -0.386 0.000 2.124 113 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 113 Q C 2.301 178.036 176.000 -0.440 0.000 0.977 113 Q CA 1.489 57.085 55.803 -0.344 0.000 0.850 113 Q CB -0.339 28.256 28.738 -0.238 0.000 0.901 113 Q HN 0.606 nan 8.270 nan 0.000 0.429 114 G N 0.708 109.269 108.800 -0.399 0.000 2.394 114 G HA2 -0.220 3.740 3.960 0.000 0.000 0.215 114 G HA3 -0.220 3.740 3.960 0.000 0.000 0.215 114 G C 1.340 176.074 174.900 -0.277 0.000 1.165 114 G CA 0.316 45.151 45.100 -0.440 0.000 0.784 114 G HN 0.185 nan 8.290 nan 0.000 0.535 115 L N 1.394 122.467 121.223 -0.250 0.000 2.046 115 L HA 0.163 4.503 4.340 0.000 0.000 0.208 115 L C 3.117 179.754 176.870 -0.389 0.000 1.077 115 L CA 1.920 56.560 54.840 -0.333 0.000 0.747 115 L CB -0.720 41.181 42.059 -0.263 0.000 0.896 115 L HN 0.247 nan 8.230 nan 0.000 0.432 116 A N -1.332 121.379 122.820 -0.183 0.000 1.933 116 A HA -0.281 4.039 4.320 0.000 0.000 0.218 116 A C 2.287 179.885 177.584 0.023 0.000 1.175 116 A CA 1.849 53.864 52.037 -0.037 0.000 0.628 116 A CB -1.120 17.876 19.000 -0.007 0.000 0.814 116 A HN 0.474 nan 8.150 nan 0.000 0.444 117 F N 0.405 120.243 119.950 -0.186 0.000 2.134 117 F HA -0.257 4.270 4.527 0.000 0.000 0.299 117 F C 2.551 178.334 175.800 -0.028 0.000 1.097 117 F CA 1.769 59.693 58.000 -0.127 0.000 1.264 117 F CB -0.417 38.366 39.000 -0.363 0.000 1.001 117 F HN 0.337 nan 8.300 nan 0.000 0.479 118 C N -0.161 119.194 119.300 0.092 0.000 2.436 118 C HA -0.213 4.247 4.460 0.000 0.000 0.277 118 C C 2.722 177.877 174.990 0.276 0.000 1.241 118 C CA 1.144 60.258 59.018 0.159 0.000 1.721 118 C CB -1.602 26.229 27.740 0.152 0.000 2.043 118 C HN 0.496 nan 8.230 nan 0.000 0.472 119 H N 1.029 120.249 119.070 0.249 0.000 2.319 119 H HA -0.100 4.456 4.556 0.000 0.000 0.299 119 H C 2.489 177.989 175.328 0.286 0.000 1.092 119 H CA 1.921 58.166 56.048 0.328 0.000 1.302 119 H CB -1.117 28.765 29.762 0.199 0.000 1.373 119 H HN 0.379 nan 8.280 nan 0.000 0.497 120 S N 0.201 116.056 115.700 0.258 0.000 2.402 120 S HA -0.169 4.302 4.470 0.000 0.000 0.233 120 S C 1.046 175.618 174.600 -0.046 0.000 1.030 120 S CA 1.265 59.517 58.200 0.087 0.000 1.003 120 S CB -0.255 62.949 63.200 0.008 0.000 0.813 120 S HN 0.579 nan 8.310 nan 0.000 0.477 121 H N 0.725 119.726 119.070 -0.115 0.000 2.568 121 H HA 0.292 4.848 4.556 0.000 0.000 0.302 121 H C 0.444 175.702 175.328 -0.117 0.000 1.065 121 H CA -0.020 55.938 56.048 -0.151 0.000 1.140 121 H CB -0.268 29.374 29.762 -0.200 0.000 1.474 121 H HN 0.324 nan 8.280 nan 0.000 0.545 122 R N -1.677 118.746 120.500 -0.129 0.000 3.333 122 R HA -0.136 4.205 4.340 0.000 0.000 0.256 122 R C -1.681 174.479 176.300 -0.234 0.000 1.010 122 R CA 0.515 56.178 56.100 -0.728 0.000 0.680 122 R CB -3.046 26.866 30.300 -0.647 0.000 1.102 122 R HN 0.105 nan 8.270 nan 0.000 0.440 123 V N 1.548 121.714 119.914 0.420 0.000 2.567 123 V HA 0.389 4.509 4.120 0.000 0.000 0.298 123 V C 0.150 176.621 176.094 0.629 0.000 1.047 123 V CA -0.786 61.804 62.300 0.483 0.000 0.880 123 V CB 1.812 33.840 31.823 0.343 0.000 1.009 123 V HN 0.328 nan 8.190 nan 0.000 0.429 124 L N 4.212 125.744 121.223 0.515 0.000 2.326 124 L HA 0.462 4.802 4.340 0.000 0.000 0.278 124 L C 1.484 178.520 176.870 0.276 0.000 1.092 124 L CA -0.503 54.550 54.840 0.356 0.000 0.810 124 L CB 0.930 43.120 42.059 0.218 0.000 1.153 124 L HN 0.760 nan 8.230 nan 0.000 0.439 125 H N 4.435 123.586 119.070 0.135 0.000 2.294 125 H HA 0.029 4.585 4.556 0.000 0.000 0.306 125 H C 0.744 176.024 175.328 -0.080 0.000 1.065 125 H CA 1.313 57.303 56.048 -0.098 0.000 1.343 125 H CB 0.522 30.146 29.762 -0.230 0.000 1.396 125 H HN 0.625 nan 8.280 nan 0.000 0.506 126 R N -0.160 120.409 120.500 0.115 0.000 3.954 126 R HA -0.166 4.174 4.340 0.000 0.000 0.422 126 R C -0.730 175.571 176.300 0.001 0.000 1.091 126 R CA 1.042 57.167 56.100 0.041 0.000 1.168 126 R CB -1.527 28.780 30.300 0.012 0.000 1.752 126 R HN 0.382 nan 8.270 nan 0.000 0.547 127 D N 0.247 120.704 120.400 0.094 0.000 3.216 127 D HA 0.209 4.849 4.640 0.000 0.000 0.348 127 D C -0.770 175.630 176.300 0.166 0.000 1.407 127 D CA -0.199 53.823 54.000 0.036 0.000 0.744 127 D CB 0.309 41.025 40.800 -0.140 0.000 1.264 127 D HN 0.102 nan 8.370 nan 0.000 0.543 128 L N 2.037 123.334 121.223 0.123 0.000 2.315 128 L HA 0.362 4.702 4.340 0.000 0.000 0.283 128 L C 0.453 177.162 176.870 -0.268 0.000 1.089 128 L CA 0.225 54.994 54.840 -0.118 0.000 0.833 128 L CB 0.342 42.318 42.059 -0.138 0.000 1.170 128 L HN 0.082 nan 8.230 nan 0.000 0.442 129 K N 2.232 122.421 120.400 -0.352 0.000 2.556 129 K HA 0.493 4.813 4.320 0.000 0.000 0.274 129 K C -2.730 173.665 176.600 -0.342 0.000 0.966 129 K CA -1.743 54.166 56.287 -0.631 0.000 0.865 129 K CB 1.511 33.533 32.500 -0.796 0.000 1.444 129 K HN -0.144 nan 8.250 nan 0.000 0.433 130 P HA -0.230 nan 4.420 nan 0.000 0.217 130 P C 0.625 177.861 177.300 -0.106 0.000 1.148 130 P CA 1.505 64.541 63.100 -0.107 0.000 0.834 130 P CB 0.133 31.831 31.700 -0.003 0.000 0.783 131 Q N -1.293 118.434 119.800 -0.120 0.000 2.291 131 Q HA -0.072 4.268 4.340 0.000 0.000 0.205 131 Q C 0.865 176.793 176.000 -0.121 0.000 0.970 131 Q CA 1.076 56.815 55.803 -0.107 0.000 0.876 131 Q CB -0.738 27.938 28.738 -0.103 0.000 0.935 131 Q HN 0.304 nan 8.270 nan 0.000 0.455 132 N N -0.336 118.282 118.700 -0.137 0.000 2.273 132 N HA 0.202 4.942 4.740 0.000 0.000 0.231 132 N C -0.988 174.441 175.510 -0.136 0.000 1.134 132 N CA 0.115 53.094 53.050 -0.118 0.000 0.856 132 N CB 0.665 39.108 38.487 -0.074 0.000 1.068 132 N HN 0.157 nan 8.380 nan 0.000 0.510 133 L N 0.828 121.959 121.223 -0.153 0.000 2.376 133 L HA 0.527 4.867 4.340 0.000 0.000 0.275 133 L C -0.511 176.250 176.870 -0.183 0.000 0.987 133 L CA -0.589 54.150 54.840 -0.169 0.000 0.828 133 L CB 1.976 43.928 42.059 -0.178 0.000 1.249 133 L HN -0.225 nan 8.230 nan 0.000 0.409 134 L N 4.838 125.950 121.223 -0.184 0.000 2.331 134 L HA 0.690 5.031 4.340 0.000 0.000 0.275 134 L C -0.333 176.390 176.870 -0.246 0.000 1.022 134 L CA -0.825 53.886 54.840 -0.214 0.000 0.812 134 L CB 2.113 44.058 42.059 -0.190 0.000 1.257 134 L HN 0.555 nan 8.230 nan 0.000 0.435 135 I N -0.688 119.718 120.570 -0.273 0.000 2.647 135 I HA 0.555 4.725 4.170 0.000 0.000 0.295 135 I C -0.958 175.132 176.117 -0.046 0.000 1.078 135 I CA -0.755 60.396 61.300 -0.249 0.000 1.048 135 I CB 2.084 39.823 38.000 -0.434 0.000 1.239 135 I HN 0.618 nan 8.210 nan 0.000 0.421 136 N N 1.834 120.526 118.700 -0.013 0.000 2.604 136 N HA 0.403 5.143 4.740 0.000 0.000 0.297 136 N C 0.830 176.281 175.510 -0.098 0.000 1.266 136 N CA 0.017 53.080 53.050 0.021 0.000 0.961 136 N CB 0.429 38.892 38.487 -0.040 0.000 1.166 136 N HN 0.736 nan 8.380 nan 0.000 0.601 137 T N -3.763 110.642 114.554 -0.250 0.000 3.023 137 T HA 0.022 4.372 4.350 0.000 0.000 0.266 137 T C 0.948 175.575 174.700 -0.121 0.000 1.093 137 T CA 0.886 62.806 62.100 -0.302 0.000 1.129 137 T CB -0.447 68.250 68.868 -0.285 0.000 0.899 137 T HN 0.596 nan 8.240 nan 0.000 0.491 138 E N 0.854 121.013 120.200 -0.069 0.000 2.502 138 E HA 0.304 4.654 4.350 0.000 0.000 0.194 138 E C 1.416 178.014 176.600 -0.004 0.000 1.062 138 E CA 0.257 56.639 56.400 -0.031 0.000 0.867 138 E CB -0.157 29.530 29.700 -0.022 0.000 0.888 138 E HN 0.732 nan 8.360 nan 0.000 0.510 139 G N 0.238 109.051 108.800 0.021 0.000 2.184 139 G HA2 -0.211 3.749 3.960 0.000 0.000 0.206 139 G HA3 -0.211 3.749 3.960 0.000 0.000 0.206 139 G C 0.181 175.177 174.900 0.159 0.000 0.995 139 G CA -0.156 44.991 45.100 0.079 0.000 0.651 139 G HN 0.391 nan 8.290 nan 0.000 0.511 140 A N 0.076 122.948 122.820 0.087 0.000 2.310 140 A HA 0.840 5.160 4.320 0.000 0.000 0.299 140 A C -0.048 177.529 177.584 -0.012 0.000 1.147 140 A CA -0.228 51.848 52.037 0.066 0.000 0.818 140 A CB 0.978 19.987 19.000 0.014 0.000 1.096 140 A HN 1.244 nan 8.150 nan 0.000 0.495 141 I N 1.008 121.554 120.570 -0.040 0.000 2.569 141 I HA 0.585 4.755 4.170 0.000 0.000 0.296 141 I C -0.871 175.179 176.117 -0.112 0.000 1.028 141 I CA -0.694 60.486 61.300 -0.201 0.000 1.082 141 I CB 1.817 39.583 38.000 -0.390 0.000 1.264 141 I HN 0.763 nan 8.210 nan 0.000 0.429 142 K N 6.690 127.014 120.400 -0.126 0.000 2.482 142 K HA 0.548 4.868 4.320 0.000 0.000 0.257 142 K C -1.433 175.120 176.600 -0.079 0.000 0.969 142 K CA -0.863 55.381 56.287 -0.072 0.000 0.842 142 K CB 2.452 34.930 32.500 -0.036 0.000 1.359 142 K HN 0.481 nan 8.250 nan 0.000 0.441 143 L N 1.676 122.877 121.223 -0.037 0.000 2.397 143 L HA 0.484 4.824 4.340 0.000 0.000 0.271 143 L C 0.210 177.151 176.870 0.118 0.000 1.148 143 L CA -0.058 54.758 54.840 -0.041 0.000 0.825 143 L CB 0.927 42.983 42.059 -0.005 0.000 1.117 143 L HN 0.853 nan 8.230 nan 0.000 0.456 144 A N 1.330 124.196 122.820 0.076 0.000 2.701 144 A HA 0.403 4.723 4.320 0.000 0.000 0.290 144 A C -0.513 177.185 177.584 0.190 0.000 1.267 144 A CA -0.425 51.716 52.037 0.173 0.000 0.709 144 A CB 0.755 19.748 19.000 -0.011 0.000 1.352 144 A HN 0.731 nan 8.150 nan 0.000 0.519 145 D N -1.120 119.328 120.400 0.079 0.000 2.890 145 D HA -0.148 4.492 4.640 0.000 0.000 0.226 145 D C -0.701 175.572 176.300 -0.045 0.000 1.207 145 D CA 0.532 54.534 54.000 0.004 0.000 0.764 145 D CB -0.722 40.036 40.800 -0.069 0.000 0.948 145 D HN 0.408 nan 8.370 nan 0.000 0.404 146 F N -0.060 119.886 119.950 -0.008 0.000 2.697 146 F HA 0.207 4.734 4.527 0.000 0.000 0.297 146 F C 2.211 177.969 175.800 -0.070 0.000 1.203 146 F CA 0.439 58.404 58.000 -0.060 0.000 1.421 146 F CB 0.149 39.188 39.000 0.065 0.000 1.033 146 F HN 0.285 nan 8.300 nan 0.000 0.512 147 G N -0.124 108.671 108.800 -0.009 0.000 2.418 147 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 147 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 147 G C 1.357 176.228 174.900 -0.048 0.000 1.158 147 G CA 0.582 45.678 45.100 -0.005 0.000 0.771 147 G HN 0.335 nan 8.290 nan 0.000 0.545 148 L N 1.062 122.202 121.223 -0.137 0.000 2.628 148 L HA 0.492 4.832 4.340 0.000 0.000 0.229 148 L C 1.631 178.435 176.870 -0.110 0.000 1.137 148 L CA -0.143 54.629 54.840 -0.113 0.000 0.909 148 L CB 0.083 42.065 42.059 -0.128 0.000 1.137 148 L HN 0.226 nan 8.230 nan 0.000 0.470 149 A N 0.783 123.529 122.820 -0.124 0.000 2.346 149 A HA 0.594 4.914 4.320 0.000 0.000 0.255 149 A C 0.378 177.986 177.584 0.041 0.000 1.113 149 A CA 0.049 52.054 52.037 -0.052 0.000 0.798 149 A CB 0.305 19.364 19.000 0.098 0.000 1.073 149 A HN 0.372 nan 8.150 nan 0.000 0.502 150 R N -1.569 118.983 120.500 0.086 0.000 2.664 150 R HA 0.535 4.875 4.340 0.000 0.000 0.260 150 R C -1.234 175.111 176.300 0.075 0.000 1.062 150 R CA 0.310 56.430 56.100 0.033 0.000 0.902 150 R CB 0.631 30.887 30.300 -0.073 0.000 1.258 150 R HN 1.327 nan 8.270 nan 0.000 0.465 151 A N 4.135 126.962 122.820 0.013 0.000 2.343 151 A HA 0.476 4.796 4.320 0.000 0.000 0.305 151 A C -0.601 176.959 177.584 -0.041 0.000 1.308 151 A CA -0.473 51.572 52.037 0.013 0.000 0.949 151 A CB -0.619 18.370 19.000 -0.018 0.000 1.148 151 A HN 0.610 nan 8.150 nan 0.000 0.545 152 F N 2.574 122.497 119.950 -0.044 0.000 2.411 152 F HA 0.664 5.191 4.527 0.000 0.000 0.355 152 F C 0.653 176.514 175.800 0.101 0.000 1.117 152 F CA -0.920 57.091 58.000 0.018 0.000 1.139 152 F CB 0.270 39.344 39.000 0.123 0.000 1.120 152 F HN 0.545 nan 8.300 nan 0.000 0.493 153 G N 2.482 111.407 108.800 0.207 0.000 2.653 153 G HA2 0.466 4.427 3.960 0.000 0.000 0.265 153 G HA3 0.466 4.427 3.960 0.000 0.000 0.265 153 G C -1.238 173.713 174.900 0.085 0.000 1.237 153 G CA -0.669 44.468 45.100 0.062 0.000 0.946 153 G HN 0.758 nan 8.290 nan 0.000 0.522 154 V N 2.212 122.132 119.914 0.011 0.000 2.524 154 V HA 0.334 4.454 4.120 0.000 0.000 0.297 154 V C -1.529 174.556 176.094 -0.015 0.000 1.035 154 V CA -0.995 61.320 62.300 0.025 0.000 0.867 154 V CB 1.252 33.083 31.823 0.014 0.000 1.004 154 V HN 0.887 nan 8.190 nan 0.000 0.426 155 P HA 0.485 nan 4.420 nan 0.000 0.277 155 P C -0.350 176.897 177.300 -0.089 0.000 1.271 155 P CA -0.309 62.759 63.100 -0.053 0.000 0.795 155 P CB 1.149 32.778 31.700 -0.119 0.000 1.101 156 V N -1.199 118.641 119.914 -0.123 0.000 2.775 156 V HA 0.443 4.563 4.120 0.000 0.000 0.299 156 V C 0.640 176.341 176.094 -0.655 0.000 1.062 156 V CA -0.596 61.566 62.300 -0.230 0.000 1.063 156 V CB 0.395 32.124 31.823 -0.157 0.000 0.994 156 V HN 0.867 nan 8.190 nan 0.000 0.483 157 R N 1.896 121.881 120.500 -0.858 0.000 2.981 157 R HA 0.553 4.893 4.340 0.000 0.000 0.228 157 R C -0.259 175.580 176.300 -0.768 0.000 1.421 157 R CA -0.670 54.978 56.100 -0.753 0.000 1.073 157 R CB 0.534 30.611 30.300 -0.371 0.000 1.568 157 R HN 0.578 nan 8.270 nan 0.000 0.514 158 T N 1.757 116.198 114.554 -0.189 0.000 2.784 158 T HA 0.144 4.494 4.350 0.000 0.000 0.291 158 T C -0.974 173.627 174.700 -0.166 0.000 0.942 158 T CA 0.479 62.511 62.100 -0.114 0.000 1.161 158 T CB -0.355 68.517 68.868 0.006 0.000 0.885 158 T HN 0.209 nan 8.240 nan 0.000 0.534 162 E N 2.499 122.730 120.200 0.050 0.000 1.774 162 E HA 0.280 4.630 4.350 0.000 0.000 0.265 162 E C -1.176 175.402 176.600 -0.036 0.000 1.207 162 E CA 0.137 56.505 56.400 -0.052 0.000 1.054 162 E CB -0.242 29.444 29.700 -0.023 0.000 1.074 162 E HN 0.219 nan 8.360 nan 0.000 0.433 163 V N 2.976 122.843 119.914 -0.078 0.000 2.932 163 V HA 0.400 4.520 4.120 0.000 0.000 0.307 163 V C -0.812 175.232 176.094 -0.084 0.000 1.147 163 V CA -1.142 61.127 62.300 -0.053 0.000 0.951 163 V CB 2.278 34.101 31.823 0.001 0.000 1.031 163 V HN 0.266 nan 8.190 nan 0.000 0.426 164 V N 2.359 122.241 119.914 -0.053 0.000 3.360 164 V HA -0.163 3.957 4.120 0.000 0.000 0.481 164 V C 0.396 176.493 176.094 0.005 0.000 0.682 164 V CA 0.487 62.778 62.300 -0.015 0.000 2.023 164 V CB -0.960 30.856 31.823 -0.011 0.000 2.472 164 V HN 1.147 nan 8.190 nan 0.000 0.501 165 T N 6.698 121.275 114.554 0.039 0.000 2.933 165 T HA 0.123 4.473 4.350 0.000 0.000 0.306 165 T C 1.106 175.871 174.700 0.108 0.000 1.045 165 T CA 0.500 62.627 62.100 0.044 0.000 1.143 165 T CB 0.618 69.520 68.868 0.058 0.000 1.003 165 T HN 0.840 nan 8.240 nan 0.000 0.540 166 L N 3.620 124.853 121.223 0.016 0.000 1.997 166 L HA -0.171 4.169 4.340 0.000 0.000 0.227 166 L C 1.969 178.975 176.870 0.226 0.000 1.087 166 L CA 2.120 57.007 54.840 0.078 0.000 0.797 166 L CB -0.997 41.106 42.059 0.075 0.000 0.902 166 L HN 0.801 nan 8.230 nan 0.000 0.441 167 W N -0.911 120.365 121.300 -0.040 0.000 2.331 167 W HA -0.215 4.446 4.660 0.000 0.000 0.291 167 W C 2.417 178.753 176.519 -0.305 0.000 1.214 167 W CA 1.055 58.260 57.345 -0.233 0.000 1.228 167 W CB -1.523 27.645 29.460 -0.487 0.000 1.135 167 W HN 0.329 nan 8.180 nan 0.000 0.537 168 Y N -0.533 120.002 120.300 0.392 0.000 2.493 168 Y HA 0.214 4.764 4.550 0.000 0.000 0.275 168 Y C 1.332 177.448 175.900 0.359 0.000 1.183 168 Y CA -0.388 57.946 58.100 0.389 0.000 1.258 168 Y CB -0.576 38.039 38.460 0.258 0.000 1.108 168 Y HN -0.292 nan 8.280 nan 0.000 0.521 169 R N 1.770 122.423 120.500 0.254 0.000 2.389 169 R HA 0.529 4.869 4.340 0.000 0.000 0.295 169 R C -0.157 175.895 176.300 -0.414 0.000 1.075 169 R CA -0.160 55.925 56.100 -0.024 0.000 1.005 169 R CB 0.421 30.681 30.300 -0.067 0.000 0.987 169 R HN 0.205 nan 8.270 nan 0.000 0.452 170 A N 6.383 128.754 122.820 -0.749 0.000 2.316 170 A HA 0.355 4.675 4.320 0.000 0.000 0.284 170 A C -1.665 175.409 177.584 -0.850 0.000 1.115 170 A CA -1.718 49.414 52.037 -1.508 0.000 0.812 170 A CB 0.580 18.949 19.000 -1.051 0.000 1.064 170 A HN 0.734 nan 8.150 nan 0.000 0.489 171 P HA -0.314 nan 4.420 nan 0.000 0.217 171 P C 0.990 178.244 177.300 -0.076 0.000 1.158 171 P CA 2.112 65.031 63.100 -0.302 0.000 0.887 171 P CB -0.141 31.501 31.700 -0.097 0.000 0.792 172 E N -0.365 119.788 120.200 -0.078 0.000 2.301 172 E HA -0.199 4.151 4.350 0.000 0.000 0.202 172 E C 1.993 178.623 176.600 0.049 0.000 1.017 172 E CA 1.178 57.632 56.400 0.090 0.000 0.831 172 E CB -0.925 28.798 29.700 0.037 0.000 0.742 172 E HN 0.342 nan 8.360 nan 0.000 0.491 173 I N 0.143 120.676 120.570 -0.062 0.000 3.039 173 I HA -0.070 4.100 4.170 0.000 0.000 0.270 173 I C 2.345 178.516 176.117 0.089 0.000 1.150 173 I CA 0.071 61.388 61.300 0.029 0.000 1.448 173 I CB 0.004 37.919 38.000 -0.140 0.000 1.197 173 I HN 0.023 nan 8.210 nan 0.000 0.450 174 L N 0.796 121.992 121.223 -0.045 0.000 2.046 174 L HA -0.188 4.152 4.340 0.000 0.000 0.208 174 L C 2.262 179.148 176.870 0.028 0.000 1.077 174 L CA 1.436 56.249 54.840 -0.046 0.000 0.747 174 L CB -0.367 41.622 42.059 -0.116 0.000 0.896 174 L HN 0.261 nan 8.230 nan 0.000 0.432 175 L N -0.018 121.237 121.223 0.053 0.000 2.610 175 L HA 0.069 4.409 4.340 0.000 0.000 0.232 175 L C 1.066 177.968 176.870 0.054 0.000 1.149 175 L CA 0.263 55.138 54.840 0.059 0.000 0.872 175 L CB -1.099 41.013 42.059 0.089 0.000 0.992 175 L HN 0.477 nan 8.230 nan 0.000 0.447 176 G N 0.869 109.733 108.800 0.107 0.000 2.372 176 G HA2 -0.269 3.691 3.960 0.000 0.000 0.290 176 G HA3 -0.269 3.691 3.960 0.000 0.000 0.290 176 G C 0.216 175.068 174.900 -0.081 0.000 0.965 176 G CA -0.100 45.001 45.100 0.002 0.000 1.263 176 G HN 0.366 nan 8.290 nan 0.000 0.498 177 C N 1.429 120.722 119.300 -0.012 0.000 2.652 177 C HA 0.323 4.783 4.460 0.000 0.000 0.412 177 C C 2.327 177.248 174.990 -0.116 0.000 1.294 177 C CA -0.014 58.986 59.018 -0.030 0.000 2.127 177 C CB 1.111 28.899 27.740 0.080 0.000 2.691 177 C HN 0.860 nan 8.230 nan 0.000 0.615 178 K N 1.157 121.412 120.400 -0.242 0.000 2.059 178 K HA -0.195 4.126 4.320 0.000 0.000 0.212 178 K C -0.176 176.165 176.600 -0.430 0.000 1.050 178 K CA 1.764 57.772 56.287 -0.465 0.000 0.927 178 K CB -0.292 31.732 32.500 -0.793 0.000 0.714 178 K HN 0.704 nan 8.250 nan 0.000 0.447 179 Y N -0.618 119.645 120.300 -0.061 0.000 2.659 179 Y HA 0.489 5.039 4.550 0.000 0.000 0.333 179 Y C -0.237 175.684 175.900 0.034 0.000 1.064 179 Y CA -1.713 56.310 58.100 -0.128 0.000 1.141 179 Y CB 1.378 39.752 38.460 -0.144 0.000 1.316 179 Y HN 0.227 nan 8.280 nan 0.000 0.509 180 Y N -2.021 118.368 120.300 0.149 0.000 2.810 180 Y HA 0.610 5.160 4.550 0.000 0.000 0.355 180 Y C -0.664 175.249 175.900 0.022 0.000 1.211 180 Y CA -0.900 57.243 58.100 0.072 0.000 1.112 180 Y CB 0.631 39.132 38.460 0.070 0.000 1.383 180 Y HN 0.690 nan 8.280 nan 0.000 0.458 181 S N -0.818 115.044 115.700 0.269 0.000 4.189 181 S HA 0.217 4.687 4.470 0.000 0.000 0.273 181 S C 1.001 175.511 174.600 -0.149 0.000 1.014 181 S CA 0.191 58.382 58.200 -0.015 0.000 1.236 181 S CB 0.119 63.121 63.200 -0.330 0.000 1.789 181 S HN 1.581 nan 8.310 nan 0.000 0.553 182 T N 0.877 115.146 114.554 -0.475 0.000 2.721 182 T HA -0.104 4.246 4.350 0.000 0.000 0.268 182 T C 2.109 176.667 174.700 -0.237 0.000 1.038 182 T CA 2.444 64.165 62.100 -0.632 0.000 1.145 182 T CB -1.607 66.709 68.868 -0.920 0.000 0.858 182 T HN 1.299 nan 8.240 nan 0.000 0.459 183 A N 2.320 125.075 122.820 -0.109 0.000 1.896 183 A HA -0.146 4.175 4.320 0.000 0.000 0.220 183 A C 2.833 180.466 177.584 0.081 0.000 1.206 183 A CA 3.200 55.242 52.037 0.009 0.000 0.647 183 A CB -1.590 17.417 19.000 0.012 0.000 0.828 183 A HN 1.167 nan 8.150 nan 0.000 0.455 184 V N -2.127 117.812 119.914 0.040 0.000 2.469 184 V HA -0.251 3.869 4.120 0.000 0.000 0.251 184 V C 1.701 177.890 176.094 0.160 0.000 1.064 184 V CA 2.619 64.948 62.300 0.049 0.000 1.066 184 V CB -0.878 30.892 31.823 -0.088 0.000 0.667 184 V HN 0.457 nan 8.190 nan 0.000 0.461 185 D N 0.079 120.570 120.400 0.153 0.000 2.194 185 D HA 0.050 4.690 4.640 0.000 0.000 0.204 185 D C 2.207 178.644 176.300 0.228 0.000 0.964 185 D CA 0.997 55.129 54.000 0.221 0.000 0.846 185 D CB 0.045 41.049 40.800 0.341 0.000 0.962 185 D HN 0.412 nan 8.370 nan 0.000 0.490 186 I N 0.577 121.277 120.570 0.218 0.000 2.202 186 I HA -0.219 3.951 4.170 0.000 0.000 0.242 186 I C 2.411 178.650 176.117 0.203 0.000 1.091 186 I CA 0.751 62.164 61.300 0.188 0.000 1.368 186 I CB -0.950 37.144 38.000 0.156 0.000 1.058 186 I HN 0.278 nan 8.210 nan 0.000 0.410 187 W N 2.186 123.526 121.300 0.067 0.000 2.321 187 W HA -0.269 4.391 4.660 0.000 0.000 0.306 187 W C 2.532 179.132 176.519 0.136 0.000 1.217 187 W CA 2.040 59.430 57.345 0.076 0.000 1.257 187 W CB -0.313 29.172 29.460 0.043 0.000 1.145 187 W HN 0.111 nan 8.180 nan 0.000 0.509 188 S N 1.358 117.294 115.700 0.392 0.000 2.344 188 S HA -0.209 4.261 4.470 0.000 0.000 0.217 188 S C 1.993 176.711 174.600 0.197 0.000 1.033 188 S CA 1.686 60.099 58.200 0.355 0.000 1.017 188 S CB -1.031 62.336 63.200 0.279 0.000 0.941 188 S HN 0.247 nan 8.310 nan 0.000 0.430 189 L N 1.178 122.477 121.223 0.127 0.000 2.129 189 L HA -0.158 4.182 4.340 0.000 0.000 0.212 189 L C 2.708 179.643 176.870 0.107 0.000 1.087 189 L CA 1.311 56.208 54.840 0.095 0.000 0.757 189 L CB -1.505 40.593 42.059 0.066 0.000 0.896 189 L HN 0.467 nan 8.230 nan 0.000 0.434 190 G N -0.405 108.414 108.800 0.032 0.000 2.514 190 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 190 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 190 G C 1.639 176.489 174.900 -0.083 0.000 1.198 190 G CA 1.083 46.147 45.100 -0.060 0.000 0.780 190 G HN 0.421 nan 8.290 nan 0.000 0.565 191 C N 0.348 119.571 119.300 -0.128 0.000 2.413 191 C HA -0.023 4.437 4.460 0.000 0.000 0.276 191 C C 2.905 177.943 174.990 0.080 0.000 1.248 191 C CA 0.737 59.715 59.018 -0.066 0.000 1.742 191 C CB -1.097 26.709 27.740 0.110 0.000 2.017 191 C HN 0.483 nan 8.230 nan 0.000 0.481 192 I N -0.064 120.626 120.570 0.200 0.000 2.252 192 I HA -0.181 3.990 4.170 0.000 0.000 0.245 192 I C 2.426 178.678 176.117 0.224 0.000 1.102 192 I CA 1.274 62.700 61.300 0.210 0.000 1.385 192 I CB -0.606 37.480 38.000 0.144 0.000 1.064 192 I HN 0.216 nan 8.210 nan 0.000 0.414 193 F N 2.327 122.287 119.950 0.016 0.000 2.025 193 F HA -0.320 4.207 4.527 0.000 0.000 0.297 193 F C 2.526 178.299 175.800 -0.044 0.000 1.132 193 F CA 1.573 59.575 58.000 0.002 0.000 1.191 193 F CB -1.060 37.915 39.000 -0.043 0.000 0.963 193 F HN 0.073 nan 8.300 nan 0.000 0.481 194 A N -0.267 122.427 122.820 -0.209 0.000 1.940 194 A HA -0.265 4.055 4.320 0.000 0.000 0.219 194 A C 2.287 179.752 177.584 -0.199 0.000 1.176 194 A CA 1.850 53.658 52.037 -0.381 0.000 0.631 194 A CB -1.075 17.675 19.000 -0.416 0.000 0.814 194 A HN 0.614 nan 8.150 nan 0.000 0.446 195 E N -0.712 119.440 120.200 -0.080 0.000 2.106 195 E HA -0.155 4.195 4.350 0.000 0.000 0.192 195 E C 2.022 178.640 176.600 0.029 0.000 0.984 195 E CA 1.122 57.507 56.400 -0.025 0.000 0.806 195 E CB -0.176 29.562 29.700 0.064 0.000 0.750 195 E HN 0.682 nan 8.360 nan 0.000 0.458 196 M N -0.068 119.595 119.600 0.105 0.000 2.213 196 M HA -0.149 4.331 4.480 0.000 0.000 0.263 196 M C 2.230 178.585 176.300 0.092 0.000 1.062 196 M CA 0.896 56.289 55.300 0.154 0.000 1.105 196 M CB 0.027 32.796 32.600 0.282 0.000 1.385 196 M HN 0.085 nan 8.290 nan 0.000 0.417 197 V N 0.182 120.112 119.914 0.027 0.000 2.283 197 V HA -0.206 3.914 4.120 0.000 0.000 0.243 197 V C 2.597 178.658 176.094 -0.056 0.000 1.039 197 V CA 2.354 64.637 62.300 -0.029 0.000 1.016 197 V CB -1.080 30.656 31.823 -0.145 0.000 0.650 197 V HN 0.605 nan 8.190 nan 0.000 0.449 198 T N -3.118 111.382 114.554 -0.089 0.000 3.035 198 T HA -0.001 4.350 4.350 0.000 0.000 0.259 198 T C 1.163 175.822 174.700 -0.068 0.000 1.078 198 T CA 0.394 62.438 62.100 -0.093 0.000 1.132 198 T CB -0.151 68.635 68.868 -0.136 0.000 0.900 198 T HN 0.375 nan 8.240 nan 0.000 0.480 199 R N 1.026 121.499 120.500 -0.046 0.000 3.532 199 R HA -0.133 4.207 4.340 0.000 0.000 0.284 199 R C -0.538 175.740 176.300 -0.036 0.000 1.140 199 R CA 0.836 56.917 56.100 -0.032 0.000 0.768 199 R CB -1.583 28.691 30.300 -0.044 0.000 1.252 199 R HN 0.880 nan 8.270 nan 0.000 0.454 200 R N -2.279 118.190 120.500 -0.051 0.000 2.725 200 R HA 0.578 4.918 4.340 0.000 0.000 0.254 200 R C -0.892 175.334 176.300 -0.124 0.000 1.076 200 R CA -0.388 55.672 56.100 -0.067 0.000 0.940 200 R CB 0.770 31.017 30.300 -0.088 0.000 1.260 200 R HN 0.087 nan 8.270 nan 0.000 0.466 201 A N 1.961 124.694 122.820 -0.145 0.000 2.586 201 A HA 0.067 4.387 4.320 0.000 0.000 0.231 201 A C 0.718 178.063 177.584 -0.397 0.000 1.055 201 A CA 0.066 51.947 52.037 -0.259 0.000 0.756 201 A CB 0.176 18.870 19.000 -0.511 0.000 0.988 201 A HN 0.764 nan 8.150 nan 0.000 0.509 202 L N 0.587 121.511 121.223 -0.498 0.000 2.307 202 L HA 0.371 4.711 4.340 0.000 0.000 0.211 202 L C -0.114 176.146 176.870 -1.018 0.000 1.099 202 L CA 1.443 55.800 54.840 -0.806 0.000 0.816 202 L CB -0.050 41.378 42.059 -1.051 0.000 0.952 202 L HN 0.561 nan 8.230 nan 0.000 0.455 203 F N 0.959 120.697 119.950 -0.352 0.000 2.577 203 F HA 0.375 4.902 4.527 0.000 0.000 0.359 203 F C -2.275 173.171 175.800 -0.591 0.000 1.535 203 F CA -2.335 55.468 58.000 -0.328 0.000 1.093 203 F CB 0.195 39.107 39.000 -0.147 0.000 1.613 203 F HN -0.043 nan 8.300 nan 0.000 0.558 204 P HA 0.124 nan 4.420 nan 0.000 0.241 204 P C 0.651 177.607 177.300 -0.573 0.000 1.760 204 P CA 0.485 62.644 63.100 -1.568 0.000 1.081 204 P CB 0.318 31.202 31.700 -1.360 0.000 1.975 205 G N 1.844 110.530 108.800 -0.190 0.000 2.527 205 G HA2 0.038 3.998 3.960 0.000 0.000 0.248 205 G HA3 0.038 3.998 3.960 0.000 0.000 0.248 205 G C 0.540 175.566 174.900 0.209 0.000 1.231 205 G CA -0.388 44.749 45.100 0.062 0.000 0.838 205 G HN 0.272 nan 8.290 nan 0.000 0.570 206 D N -0.914 119.564 120.400 0.130 0.000 2.350 206 D HA 0.096 4.736 4.640 0.000 0.000 0.213 206 D C 1.074 177.430 176.300 0.095 0.000 1.031 206 D CA 1.142 55.221 54.000 0.131 0.000 0.861 206 D CB 0.446 41.302 40.800 0.092 0.000 0.926 206 D HN 0.485 nan 8.370 nan 0.000 0.520 207 S N -1.397 114.347 115.700 0.072 0.000 2.656 207 S HA 0.097 4.567 4.470 0.000 0.000 0.265 207 S C 0.572 175.167 174.600 -0.009 0.000 1.110 207 S CA -0.804 57.414 58.200 0.030 0.000 0.821 207 S CB 1.695 64.906 63.200 0.018 0.000 1.099 207 S HN -0.156 nan 8.310 nan 0.000 0.471 208 E N -0.039 120.137 120.200 -0.039 0.000 2.065 208 E HA -0.220 4.130 4.350 0.000 0.000 0.201 208 E C 1.778 178.291 176.600 -0.145 0.000 1.016 208 E CA 1.961 58.313 56.400 -0.081 0.000 0.818 208 E CB -0.342 29.311 29.700 -0.077 0.000 0.749 208 E HN 0.563 nan 8.360 nan 0.000 0.453 209 I N 1.812 122.283 120.570 -0.164 0.000 2.163 209 I HA -0.259 3.911 4.170 0.000 0.000 0.243 209 I C 2.018 177.880 176.117 -0.425 0.000 1.085 209 I CA 1.820 62.922 61.300 -0.330 0.000 1.347 209 I CB -0.207 37.661 38.000 -0.221 0.000 1.044 209 I HN 0.078 nan 8.210 nan 0.000 0.408 210 D N -0.834 119.490 120.400 -0.127 0.000 2.347 210 D HA -0.198 4.442 4.640 0.000 0.000 0.215 210 D C 1.915 178.209 176.300 -0.010 0.000 0.976 210 D CA 0.529 54.557 54.000 0.048 0.000 0.884 210 D CB 0.200 41.073 40.800 0.121 0.000 0.915 210 D HN 0.483 nan 8.370 nan 0.000 0.526 211 Q N 0.534 120.278 119.800 -0.094 0.000 2.062 211 Q HA -0.012 4.328 4.340 0.000 0.000 0.196 211 Q C 2.407 178.249 176.000 -0.263 0.000 0.967 211 Q CA 1.012 56.751 55.803 -0.106 0.000 0.832 211 Q CB -0.351 28.347 28.738 -0.066 0.000 0.899 211 Q HN 0.310 nan 8.270 nan 0.000 0.442 212 L N -0.439 120.550 121.223 -0.390 0.000 2.017 212 L HA -0.155 4.185 4.340 0.000 0.000 0.208 212 L C 2.107 178.492 176.870 -0.808 0.000 1.073 212 L CA 0.989 55.405 54.840 -0.707 0.000 0.745 212 L CB -0.507 41.214 42.059 -0.563 0.000 0.894 212 L HN 0.237 nan 8.230 nan 0.000 0.432 213 F N 0.394 120.175 119.950 -0.282 0.000 2.095 213 F HA -0.219 4.308 4.527 0.000 0.000 0.298 213 F C 2.701 178.434 175.800 -0.111 0.000 1.104 213 F CA 1.283 59.233 58.000 -0.083 0.000 1.232 213 F CB -0.874 38.136 39.000 0.017 0.000 0.987 213 F HN -0.051 nan 8.300 nan 0.000 0.475 214 R N -0.200 120.342 120.500 0.070 0.000 2.200 214 R HA -0.132 4.208 4.340 0.000 0.000 0.234 214 R C 2.125 178.447 176.300 0.038 0.000 1.127 214 R CA 1.237 57.379 56.100 0.070 0.000 0.989 214 R CB -0.406 29.938 30.300 0.073 0.000 0.869 214 R HN 0.320 nan 8.270 nan 0.000 0.459 215 I N -0.915 119.505 120.570 -0.250 0.000 2.494 215 I HA -0.144 4.026 4.170 0.000 0.000 0.250 215 I C 1.267 177.394 176.117 0.017 0.000 1.112 215 I CA 0.670 61.741 61.300 -0.381 0.000 1.438 215 I CB -0.076 37.517 38.000 -0.679 0.000 1.111 215 I HN -0.009 nan 8.210 nan 0.000 0.431 216 F N 1.696 121.742 119.950 0.161 0.000 2.216 216 F HA -0.171 4.356 4.527 0.000 0.000 0.300 216 F C 2.597 178.494 175.800 0.162 0.000 1.085 216 F CA 1.173 59.287 58.000 0.189 0.000 1.326 216 F CB -1.079 38.019 39.000 0.163 0.000 1.027 216 F HN 0.135 nan 8.300 nan 0.000 0.497 217 R N -0.979 119.696 120.500 0.292 0.000 2.148 217 R HA -0.014 4.326 4.340 0.000 0.000 0.223 217 R C 1.541 177.939 176.300 0.163 0.000 1.088 217 R CA 1.697 57.911 56.100 0.189 0.000 0.985 217 R CB -1.125 29.253 30.300 0.131 0.000 0.880 217 R HN 0.101 nan 8.270 nan 0.000 0.451 218 T N 1.076 115.747 114.554 0.196 0.000 2.953 218 T HA 0.220 4.570 4.350 0.000 0.000 0.247 218 T C 1.502 176.303 174.700 0.169 0.000 1.029 218 T CA 0.597 62.803 62.100 0.178 0.000 1.144 218 T CB 0.150 69.180 68.868 0.269 0.000 0.870 218 T HN 0.117 nan 8.240 nan 0.000 0.446 219 L N 0.584 121.944 121.223 0.230 0.000 2.640 219 L HA 0.419 4.759 4.340 0.000 0.000 0.230 219 L C 1.026 178.105 176.870 0.348 0.000 1.123 219 L CA -0.343 54.621 54.840 0.207 0.000 0.900 219 L CB -0.414 41.696 42.059 0.086 0.000 1.146 219 L HN 0.354 nan 8.230 nan 0.000 0.484 220 G N 0.907 109.914 108.800 0.345 0.000 3.137 220 G HA2 -0.209 3.751 3.960 0.000 0.000 0.686 220 G HA3 -0.209 3.751 3.960 0.000 0.000 0.686 220 G C -0.070 175.019 174.900 0.316 0.000 0.988 220 G CA -0.541 44.730 45.100 0.284 0.000 0.789 220 G HN 0.021 nan 8.290 nan 0.000 0.544 221 T N 5.003 119.648 114.554 0.151 0.000 2.891 221 T HA 0.328 4.679 4.350 0.000 0.000 0.296 221 T C -1.427 173.113 174.700 -0.268 0.000 1.025 221 T CA 0.663 62.631 62.100 -0.219 0.000 1.149 221 T CB 0.453 69.132 68.868 -0.315 0.000 1.007 221 T HN 0.586 nan 8.240 nan 0.000 0.528 222 P HA 0.347 nan 4.420 nan 0.000 0.275 222 P C -0.806 176.384 177.300 -0.183 0.000 1.228 222 P CA -0.577 62.306 63.100 -0.361 0.000 0.786 222 P CB 0.603 32.042 31.700 -0.436 0.000 0.927 223 D N -0.734 119.638 120.400 -0.046 0.000 2.533 223 D HA 0.207 4.847 4.640 0.000 0.000 0.247 223 D C 0.537 176.843 176.300 0.010 0.000 1.056 223 D CA -0.709 53.265 54.000 -0.044 0.000 1.054 223 D CB 0.452 41.237 40.800 -0.025 0.000 1.400 223 D HN 0.083 nan 8.370 nan 0.000 0.533 224 E N -0.153 120.034 120.200 -0.022 0.000 2.401 224 E HA -0.041 4.309 4.350 0.000 0.000 0.199 224 E C 1.736 178.369 176.600 0.055 0.000 1.023 224 E CA 0.411 56.806 56.400 -0.007 0.000 0.859 224 E CB -0.175 29.503 29.700 -0.036 0.000 0.780 224 E HN 0.384 nan 8.360 nan 0.000 0.523 225 V N 0.161 120.118 119.914 0.070 0.000 2.649 225 V HA -0.061 4.059 4.120 0.000 0.000 0.248 225 V C 2.160 178.344 176.094 0.150 0.000 1.054 225 V CA 0.922 63.276 62.300 0.090 0.000 1.073 225 V CB 0.167 32.030 31.823 0.067 0.000 0.699 225 V HN 0.104 nan 8.190 nan 0.000 0.463 226 V N -1.687 118.346 119.914 0.197 0.000 3.471 226 V HA 0.156 4.276 4.120 0.000 0.000 0.258 226 V C 0.038 176.412 176.094 0.467 0.000 1.192 226 V CA 0.461 62.941 62.300 0.299 0.000 1.116 226 V CB 0.759 32.752 31.823 0.282 0.000 0.792 226 V HN 0.715 nan 8.190 nan 0.000 0.459 227 W N 2.261 123.647 121.300 0.143 0.000 2.320 227 W HA 0.458 5.118 4.660 0.000 0.000 0.287 227 W C -3.231 173.319 176.519 0.052 0.000 1.041 227 W CA -2.996 54.424 57.345 0.126 0.000 1.148 227 W CB 0.707 30.259 29.460 0.152 0.000 1.046 227 W HN 0.045 nan 8.180 nan 0.000 0.295 228 P HA 0.284 nan 4.420 nan 0.000 0.259 228 P C 0.854 178.064 177.300 -0.150 0.000 1.211 228 P CA 2.004 65.118 63.100 0.023 0.000 0.810 228 P CB 0.394 32.141 31.700 0.078 0.000 0.815 229 G N 1.309 109.926 108.800 -0.305 0.000 2.318 229 G HA2 -0.232 3.728 3.960 0.000 0.000 0.172 229 G HA3 -0.232 3.728 3.960 0.000 0.000 0.172 229 G C 0.866 175.388 174.900 -0.630 0.000 1.002 229 G CA 0.030 44.888 45.100 -0.402 0.000 0.697 229 G HN 0.294 nan 8.290 nan 0.000 0.483 230 V N 2.035 121.455 119.914 -0.823 0.000 2.232 230 V HA -0.297 3.823 4.120 0.000 0.000 0.251 230 V C 3.217 179.018 176.094 -0.488 0.000 1.048 230 V CA 3.854 65.658 62.300 -0.827 0.000 1.029 230 V CB -1.545 29.987 31.823 -0.485 0.000 0.658 230 V HN 0.976 nan 8.190 nan 0.000 0.464 231 T N -2.388 111.971 114.554 -0.325 0.000 2.996 231 T HA -0.128 4.223 4.350 0.000 0.000 0.271 231 T C 1.394 175.974 174.700 -0.201 0.000 1.126 231 T CA 1.490 63.454 62.100 -0.227 0.000 1.103 231 T CB -0.366 68.401 68.868 -0.169 0.000 0.870 231 T HN 0.379 nan 8.240 nan 0.000 0.528 232 S N 0.497 116.056 115.700 -0.235 0.000 2.614 232 S HA 0.443 4.913 4.470 0.000 0.000 0.230 232 S C 0.121 174.608 174.600 -0.188 0.000 0.952 232 S CA -0.517 57.572 58.200 -0.185 0.000 0.949 232 S CB -0.277 62.822 63.200 -0.169 0.000 0.786 232 S HN 0.397 nan 8.310 nan 0.000 0.478 233 M N 1.993 121.462 119.600 -0.217 0.000 2.277 233 M HA 0.364 4.844 4.480 0.000 0.000 0.350 233 M C -1.866 174.364 176.300 -0.117 0.000 1.180 233 M CA -2.261 52.934 55.300 -0.175 0.000 1.103 233 M CB 0.744 33.221 32.600 -0.206 0.000 1.577 233 M HN -0.170 nan 8.290 nan 0.000 0.459 234 P HA -0.172 nan 4.420 nan 0.000 0.217 234 P C -0.465 176.802 177.300 -0.055 0.000 1.158 234 P CA 1.522 64.579 63.100 -0.073 0.000 0.887 234 P CB 0.090 31.748 31.700 -0.071 0.000 0.792 252 V N 1.551 121.363 119.914 -0.170 0.000 2.405 252 V HA 0.312 4.432 4.120 0.000 0.000 0.253 252 V C -1.576 174.429 176.094 -0.149 0.000 0.963 252 V CA -0.779 61.402 62.300 -0.199 0.000 1.003 252 V CB 0.638 32.293 31.823 -0.279 0.000 1.251 252 V HN 0.238 nan 8.190 nan 0.000 0.520 253 P HA -0.066 nan 4.420 nan 0.000 0.213 253 P C -1.240 176.019 177.300 -0.069 0.000 1.170 253 P CA 1.620 64.671 63.100 -0.082 0.000 0.902 253 P CB -0.862 30.797 31.700 -0.069 0.000 0.789 254 P HA 0.082 nan 4.420 nan 0.000 0.258 254 P C -0.150 177.130 177.300 -0.033 0.000 1.319 254 P CA 0.251 63.328 63.100 -0.038 0.000 0.785 254 P CB -0.256 31.427 31.700 -0.028 0.000 1.252 255 L N 1.199 122.380 121.223 -0.070 0.000 2.343 255 L HA 0.313 4.653 4.340 0.000 0.000 0.275 255 L C 0.507 177.349 176.870 -0.047 0.000 1.056 255 L CA -0.647 54.146 54.840 -0.079 0.000 0.804 255 L CB 0.721 42.660 42.059 -0.199 0.000 1.203 255 L HN -0.081 nan 8.230 nan 0.000 0.440 256 D N 1.855 122.253 120.400 -0.003 0.000 2.478 256 D HA 0.012 4.652 4.640 0.000 0.000 0.274 256 D C 0.515 176.809 176.300 -0.010 0.000 1.234 256 D CA -0.296 53.718 54.000 0.022 0.000 1.069 256 D CB 0.436 41.293 40.800 0.096 0.000 1.113 256 D HN 0.690 nan 8.370 nan 0.000 0.571 257 E N -0.430 119.781 120.200 0.018 0.000 2.047 257 E HA -0.192 4.159 4.350 0.000 0.000 0.191 257 E C 1.284 177.900 176.600 0.027 0.000 0.987 257 E CA 1.187 57.594 56.400 0.012 0.000 0.799 257 E CB 0.060 29.775 29.700 0.024 0.000 0.752 257 E HN 0.339 nan 8.360 nan 0.000 0.449 258 D N -0.163 120.288 120.400 0.086 0.000 2.117 258 D HA -0.126 4.514 4.640 0.000 0.000 0.197 258 D C 1.885 178.187 176.300 0.003 0.000 0.987 258 D CA 1.244 55.350 54.000 0.177 0.000 0.829 258 D CB -0.448 40.541 40.800 0.316 0.000 0.961 258 D HN 0.370 nan 8.370 nan 0.000 0.460 259 G N 1.329 109.992 108.800 -0.227 0.000 2.491 259 G HA2 -0.323 3.638 3.960 0.000 0.000 0.218 259 G HA3 -0.323 3.638 3.960 0.000 0.000 0.218 259 G C 1.734 176.419 174.900 -0.358 0.000 1.180 259 G CA 0.647 45.401 45.100 -0.577 0.000 0.774 259 G HN 0.225 nan 8.290 nan 0.000 0.562 260 R N 0.145 120.507 120.500 -0.230 0.000 2.096 260 R HA -0.116 4.224 4.340 0.000 0.000 0.240 260 R C 3.023 179.240 176.300 -0.138 0.000 1.139 260 R CA 1.591 57.579 56.100 -0.187 0.000 0.952 260 R CB -0.549 29.678 30.300 -0.123 0.000 0.854 260 R HN 0.470 nan 8.270 nan 0.000 0.436 261 S N 0.970 116.632 115.700 -0.063 0.000 2.359 261 S HA -0.197 4.273 4.470 0.000 0.000 0.222 261 S C 1.940 176.507 174.600 -0.056 0.000 1.038 261 S CA 1.614 59.831 58.200 0.028 0.000 1.051 261 S CB -0.305 63.034 63.200 0.232 0.000 0.944 261 S HN 0.282 nan 8.310 nan 0.000 0.433 262 L N 1.153 122.195 121.223 -0.301 0.000 2.027 262 L HA 0.113 4.453 4.340 0.000 0.000 0.206 262 L C 2.322 179.087 176.870 -0.175 0.000 1.074 262 L CA 1.958 56.516 54.840 -0.469 0.000 0.745 262 L CB -1.081 40.434 42.059 -0.906 0.000 0.898 262 L HN 0.507 nan 8.230 nan 0.000 0.433 263 L N -0.415 120.725 121.223 -0.139 0.000 1.990 263 L HA -0.254 4.086 4.340 0.000 0.000 0.213 263 L C 2.720 179.502 176.870 -0.147 0.000 1.072 263 L CA 2.435 57.206 54.840 -0.116 0.000 0.755 263 L CB -0.907 40.959 42.059 -0.321 0.000 0.889 263 L HN 0.575 nan 8.230 nan 0.000 0.432 264 S N -1.563 114.044 115.700 -0.155 0.000 2.382 264 S HA -0.262 4.208 4.470 0.000 0.000 0.228 264 S C 1.899 176.435 174.600 -0.108 0.000 1.027 264 S CA 1.357 59.468 58.200 -0.149 0.000 0.991 264 S CB -0.709 62.414 63.200 -0.129 0.000 0.823 264 S HN 0.650 nan 8.310 nan 0.000 0.469 265 Q N 0.424 120.197 119.800 -0.045 0.000 2.119 265 Q HA 0.121 4.461 4.340 0.000 0.000 0.201 265 Q C 2.228 178.260 176.000 0.054 0.000 0.972 265 Q CA 1.317 57.146 55.803 0.044 0.000 0.847 265 Q CB -0.303 28.482 28.738 0.078 0.000 0.903 265 Q HN 0.580 nan 8.270 nan 0.000 0.433 266 M N -0.019 119.581 119.600 0.000 0.000 2.296 266 M HA -0.099 4.381 4.480 0.000 0.000 0.265 266 M C 0.804 177.077 176.300 -0.045 0.000 1.064 266 M CA 1.063 56.367 55.300 0.007 0.000 1.109 266 M CB 0.310 32.910 32.600 0.000 0.000 1.396 266 M HN 0.111 nan 8.290 nan 0.000 0.430 267 L N -0.700 120.433 121.223 -0.150 0.000 3.036 267 L HA 0.172 4.512 4.340 0.000 0.000 0.237 267 L C 0.011 176.795 176.870 -0.143 0.000 1.319 267 L CA -0.347 54.301 54.840 -0.320 0.000 1.112 267 L CB -0.961 40.811 42.059 -0.478 0.000 1.480 267 L HN 0.200 nan 8.230 nan 0.000 0.506 268 H N -1.385 117.635 119.070 -0.083 0.000 2.610 268 H HA 0.050 4.606 4.556 0.000 0.000 0.336 268 H C 0.612 175.855 175.328 -0.142 0.000 1.087 268 H CA -0.356 55.623 56.048 -0.116 0.000 1.405 268 H CB 1.064 30.794 29.762 -0.053 0.000 1.460 268 H HN 0.091 nan 8.280 nan 0.000 0.538 269 Y N 1.258 121.666 120.300 0.181 0.000 2.181 269 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 269 Y C 1.262 176.475 175.900 -1.145 0.000 1.146 269 Y CA 1.206 59.087 58.100 -0.366 0.000 1.164 269 Y CB -0.045 38.331 38.460 -0.140 0.000 0.982 269 Y HN 0.643 nan 8.280 nan 0.000 0.515 270 D N 0.350 120.410 120.400 -0.566 0.000 2.336 270 D HA 0.075 4.715 4.640 0.000 0.000 0.249 270 D C -1.980 174.057 176.300 -0.438 0.000 1.213 270 D CA -1.958 51.568 54.000 -0.790 0.000 0.870 270 D CB 1.386 41.994 40.800 -0.321 0.000 1.076 270 D HN 0.042 nan 8.370 nan 0.000 0.483 271 P HA -0.055 nan 4.420 nan 0.000 0.225 271 P C 0.763 178.022 177.300 -0.067 0.000 1.148 271 P CA 0.645 63.680 63.100 -0.108 0.000 0.779 271 P CB 0.462 32.152 31.700 -0.017 0.000 0.780 272 N N -0.357 118.303 118.700 -0.067 0.000 2.220 272 N HA -0.032 4.708 4.740 0.000 0.000 0.182 272 N C 1.422 176.870 175.510 -0.103 0.000 1.023 272 N CA 0.925 53.950 53.050 -0.041 0.000 0.856 272 N CB -0.378 38.115 38.487 0.010 0.000 0.997 272 N HN 0.128 nan 8.380 nan 0.000 0.429 273 K N 1.281 121.536 120.400 -0.241 0.000 2.442 273 K HA -0.019 4.301 4.320 0.000 0.000 0.198 273 K C 0.865 177.272 176.600 -0.321 0.000 1.042 273 K CA 0.033 56.090 56.287 -0.383 0.000 0.958 273 K CB 0.055 32.039 32.500 -0.860 0.000 0.766 273 K HN 0.193 nan 8.250 nan 0.000 0.474 274 R N 1.487 121.857 120.500 -0.218 0.000 2.491 274 R HA 0.144 4.484 4.340 0.000 0.000 0.283 274 R C 0.190 176.507 176.300 0.028 0.000 1.072 274 R CA -0.161 55.928 56.100 -0.018 0.000 1.048 274 R CB 0.362 30.675 30.300 0.021 0.000 0.983 274 R HN 0.029 nan 8.270 nan 0.000 0.450 275 I N 2.762 123.378 120.570 0.077 0.000 2.836 275 I HA -0.040 4.130 4.170 0.000 0.000 0.285 275 I C 0.184 176.353 176.117 0.087 0.000 1.174 275 I CA 0.442 61.795 61.300 0.089 0.000 1.405 275 I CB 0.847 38.914 38.000 0.112 0.000 1.385 275 I HN 0.809 nan 8.210 nan 0.000 0.594 276 S N 5.492 121.248 115.700 0.093 0.000 2.646 276 S HA 0.502 4.973 4.470 0.000 0.000 0.276 276 S C 0.978 175.655 174.600 0.129 0.000 1.222 276 S CA -0.206 58.056 58.200 0.103 0.000 1.014 276 S CB 1.694 64.950 63.200 0.094 0.000 0.991 276 S HN 0.839 nan 8.310 nan 0.000 0.533 277 A N 2.113 125.031 122.820 0.163 0.000 1.917 277 A HA -0.133 4.187 4.320 0.000 0.000 0.219 277 A C 2.158 179.796 177.584 0.089 0.000 1.182 277 A CA 1.779 53.892 52.037 0.127 0.000 0.633 277 A CB -0.968 18.108 19.000 0.126 0.000 0.819 277 A HN 0.925 nan 8.150 nan 0.000 0.448 278 K N -0.492 119.966 120.400 0.096 0.000 1.991 278 K HA -0.147 4.173 4.320 0.000 0.000 0.212 278 K C 2.423 179.085 176.600 0.104 0.000 1.049 278 K CA 1.281 57.616 56.287 0.080 0.000 0.932 278 K CB -0.505 32.046 32.500 0.085 0.000 0.717 278 K HN 0.443 nan 8.250 nan 0.000 0.441 279 A N 1.795 124.686 122.820 0.118 0.000 1.884 279 A HA -0.272 4.048 4.320 0.000 0.000 0.219 279 A C 2.450 180.153 177.584 0.199 0.000 1.197 279 A CA 2.526 54.648 52.037 0.143 0.000 0.637 279 A CB -1.123 17.957 19.000 0.133 0.000 0.827 279 A HN 0.421 nan 8.150 nan 0.000 0.450 280 A N -0.692 122.249 122.820 0.202 0.000 1.997 280 A HA -0.164 4.156 4.320 0.000 0.000 0.221 280 A C 2.185 180.025 177.584 0.427 0.000 1.172 280 A CA 1.852 54.059 52.037 0.284 0.000 0.645 280 A CB -0.682 18.449 19.000 0.218 0.000 0.813 280 A HN 0.537 nan 8.150 nan 0.000 0.454 281 L N -1.051 120.319 121.223 0.245 0.000 1.976 281 L HA -0.174 4.166 4.340 0.000 0.000 0.209 281 L C 3.053 180.175 176.870 0.420 0.000 1.071 281 L CA 1.183 56.149 54.840 0.211 0.000 0.746 281 L CB -0.611 41.450 42.059 0.004 0.000 0.890 281 L HN 0.396 nan 8.230 nan 0.000 0.432 282 A N -1.573 121.422 122.820 0.291 0.000 2.139 282 A HA -0.218 4.102 4.320 0.000 0.000 0.221 282 A C 1.207 178.963 177.584 0.288 0.000 1.159 282 A CA 0.690 52.877 52.037 0.250 0.000 0.662 282 A CB -1.084 18.015 19.000 0.165 0.000 0.796 282 A HN 0.438 nan 8.150 nan 0.000 0.463 283 H N 0.416 119.665 119.070 0.298 0.000 3.094 283 H HA 0.033 4.589 4.556 0.000 0.000 0.320 283 H C -1.785 173.666 175.328 0.206 0.000 1.000 283 H CA -1.021 55.166 56.048 0.232 0.000 1.413 283 H CB 0.837 30.728 29.762 0.214 0.000 1.405 283 H HN 0.040 nan 8.280 nan 0.000 0.586 284 P HA -0.167 nan 4.420 nan 0.000 0.227 284 P C 1.165 178.561 177.300 0.161 0.000 1.145 284 P CA 0.762 63.860 63.100 -0.004 0.000 0.769 284 P CB -0.262 31.355 31.700 -0.137 0.000 0.769 285 F N -1.008 119.059 119.950 0.196 0.000 2.325 285 F HA -0.041 4.486 4.527 0.000 0.000 0.299 285 F C 1.461 177.124 175.800 -0.228 0.000 1.090 285 F CA 1.104 59.065 58.000 -0.066 0.000 1.392 285 F CB -0.411 38.427 39.000 -0.269 0.000 1.053 285 F HN -0.181 nan 8.300 nan 0.000 0.521 286 F N 0.691 120.668 119.950 0.044 0.000 2.698 286 F HA 0.039 4.566 4.527 0.000 0.000 0.295 286 F C 2.427 178.117 175.800 -0.183 0.000 1.124 286 F CA 0.622 58.534 58.000 -0.147 0.000 1.426 286 F CB -1.190 37.856 39.000 0.078 0.000 1.120 286 F HN 0.112 nan 8.300 nan 0.000 0.583 287 Q N 1.530 121.368 119.800 0.063 0.000 2.315 287 Q HA -0.299 4.041 4.340 0.000 0.000 0.213 287 Q C 0.160 176.126 176.000 -0.056 0.000 0.994 287 Q CA 2.513 58.324 55.803 0.013 0.000 0.906 287 Q CB -0.992 27.753 28.738 0.011 0.000 0.918 287 Q HN 0.550 nan 8.270 nan 0.000 0.427 288 D N -0.757 119.578 120.400 -0.109 0.000 2.535 288 D HA 0.176 4.816 4.640 0.000 0.000 0.229 288 D C -0.068 176.123 176.300 -0.182 0.000 1.238 288 D CA -0.414 53.509 54.000 -0.129 0.000 0.824 288 D CB 0.574 41.310 40.800 -0.108 0.000 1.045 288 D HN 0.161 nan 8.370 nan 0.000 0.500 289 V N 1.110 120.874 119.914 -0.249 0.000 2.901 289 V HA 0.270 4.390 4.120 0.000 0.000 0.307 289 V C 0.358 176.288 176.094 -0.272 0.000 1.084 289 V CA 0.834 62.946 62.300 -0.313 0.000 1.184 289 V CB 0.925 32.414 31.823 -0.557 0.000 0.941 289 V HN 0.568 nan 8.190 nan 0.000 0.493 290 T N 3.843 118.273 114.554 -0.206 0.000 2.598 290 T HA 0.546 4.896 4.350 0.000 0.000 0.254 290 T C -0.506 174.126 174.700 -0.113 0.000 0.889 290 T CA -0.772 61.242 62.100 -0.145 0.000 1.091 290 T CB 1.128 69.932 68.868 -0.106 0.000 1.437 290 T HN 0.559 nan 8.240 nan 0.000 0.542 291 K N 2.165 122.519 120.400 -0.077 0.000 3.262 291 K HA 0.356 4.676 4.320 0.000 0.000 0.166 291 K C -2.350 174.220 176.600 -0.049 0.000 1.091 291 K CA -1.459 54.798 56.287 -0.050 0.000 0.798 291 K CB 0.219 32.705 32.500 -0.023 0.000 0.953 291 K HN 0.420 nan 8.250 nan 0.000 0.588 292 P HA 0.143 nan 4.420 nan 0.000 0.335 292 P C -0.294 176.979 177.300 -0.044 0.000 1.379 292 P CA -0.436 62.630 63.100 -0.057 0.000 0.794 292 P CB 0.522 32.179 31.700 -0.071 0.000 1.849 293 V N 0.000 119.896 119.914 -0.030 0.000 2.409 293 V HA 0.000 4.120 4.120 0.000 0.000 0.244 293 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 293 V CB 0.000 31.824 31.823 0.001 0.000 1.184 293 V HN 0.000 nan 8.190 nan 0.000 0.556