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 2czv_1_A DATA FIRST_RESID 2 DATA SEQUENCE VGGGGVKFIE MDIRDKEAYE LAKEWFDEVV VSIKFNEEVD KEKLREARKE DATA SEQUENCE YGKVAILLSN PKPSLVRDTV QKFKSYLIYV ESNDLRVIRY SIEKGVDAII DATA SEQUENCE SPWVNRKDPG IDHVLAKLMV KKNVALGFSL RPLLYSNPYE RANLLRFMMK DATA SEQUENCE AWKLVEKYKV RRFLTSSAQE KWDVRYPRDL ISLGVVIGME IPQAKASISM DATA SEQUENCE YPEIILKR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.134 176.094 0.067 0.000 1.182 2 V CA 0.000 62.365 62.300 0.109 0.000 1.235 2 V CB 0.000 31.926 31.823 0.172 0.000 1.184 3 G N -0.477 108.345 108.800 0.035 0.000 5.072 3 G HA2 0.595 4.559 3.960 0.006 0.000 0.208 3 G HA3 0.595 4.559 3.960 0.006 0.000 0.208 3 G C 0.497 175.395 174.900 -0.003 0.000 0.804 3 G CA 0.732 45.843 45.100 0.019 0.000 0.619 3 G HN 1.031 nan 8.290 nan 0.000 0.427 4 G N -0.379 108.405 108.800 -0.027 0.000 4.077 4 G HA2 0.095 4.058 3.960 0.006 0.000 0.199 4 G HA3 0.095 4.058 3.960 0.006 0.000 0.199 4 G C 1.421 176.294 174.900 -0.045 0.000 1.302 4 G CA 1.029 46.109 45.100 -0.035 0.000 0.918 4 G HN 1.131 nan 8.290 nan 0.000 0.369 5 G N 1.152 109.934 108.800 -0.031 0.000 2.491 5 G HA2 0.293 4.256 3.960 0.006 0.000 0.218 5 G HA3 0.293 4.256 3.960 0.006 0.000 0.218 5 G C 1.306 176.174 174.900 -0.053 0.000 1.180 5 G CA 1.962 47.044 45.100 -0.030 0.000 0.774 5 G HN 1.273 nan 8.290 nan 0.000 0.562 6 G N -0.883 107.872 108.800 -0.075 0.000 2.666 6 G HA2 0.401 4.364 3.960 0.006 0.000 0.207 6 G HA3 0.401 4.364 3.960 0.006 0.000 0.207 6 G C -0.431 174.333 174.900 -0.226 0.000 1.481 6 G CA 0.069 45.096 45.100 -0.122 0.000 1.071 6 G HN 0.301 nan 8.290 nan 0.000 0.572 7 V N 0.364 120.035 119.914 -0.404 0.000 2.607 7 V HA 0.242 4.366 4.120 0.006 0.000 0.289 7 V C 0.085 175.723 176.094 -0.760 0.000 1.053 7 V CA -0.667 61.318 62.300 -0.526 0.000 0.996 7 V CB 1.422 32.916 31.823 -0.550 0.000 0.995 7 V HN 0.408 nan 8.190 nan 0.000 0.476 8 K N 4.193 124.340 120.400 -0.423 0.000 2.382 8 K HA 0.294 4.617 4.320 0.006 0.000 0.286 8 K C -0.740 175.711 176.600 -0.248 0.000 1.062 8 K CA 0.671 56.790 56.287 -0.279 0.000 1.000 8 K CB -0.382 32.051 32.500 -0.111 0.000 0.954 8 K HN 0.427 nan 8.250 nan 0.000 0.470 9 F N 4.113 124.068 119.950 0.008 0.000 2.404 9 F HA 0.454 4.983 4.527 0.004 0.000 0.339 9 F C 0.574 176.510 175.800 0.226 0.000 1.105 9 F CA -0.976 57.062 58.000 0.064 0.000 1.087 9 F CB 0.941 39.855 39.000 -0.144 0.000 1.143 9 F HN 0.174 nan 8.300 nan 0.000 0.491 10 I N 2.643 123.501 120.570 0.479 0.000 2.509 10 I HA 0.253 4.426 4.170 0.006 0.000 0.293 10 I C -0.541 175.689 176.117 0.188 0.000 1.020 10 I CA -0.857 60.622 61.300 0.300 0.000 1.088 10 I CB 2.009 40.095 38.000 0.142 0.000 1.267 10 I HN 0.455 nan 8.210 nan 0.000 0.430 11 E N 6.454 126.613 120.200 -0.068 0.000 2.063 11 E HA 0.273 4.627 4.350 0.006 0.000 0.265 11 E C 0.316 176.807 176.600 -0.183 0.000 0.919 11 E CA -0.454 55.740 56.400 -0.343 0.000 0.756 11 E CB 1.261 30.512 29.700 -0.749 0.000 1.120 11 E HN 0.514 nan 8.360 nan 0.000 0.414 12 M N 1.017 120.498 119.600 -0.199 0.000 2.557 12 M HA -0.021 4.462 4.480 0.006 0.000 0.259 12 M C 0.217 176.491 176.300 -0.044 0.000 1.086 12 M CA 0.777 55.932 55.300 -0.241 0.000 1.096 12 M CB -0.262 31.832 32.600 -0.843 0.000 1.424 12 M HN 0.156 nan 8.290 nan 0.000 0.488 13 D N 0.829 121.214 120.400 -0.025 0.000 2.517 13 D HA 0.269 4.913 4.640 0.006 0.000 0.263 13 D C -1.299 174.996 176.300 -0.008 0.000 1.233 13 D CA -0.040 53.996 54.000 0.061 0.000 0.849 13 D CB 0.758 41.622 40.800 0.107 0.000 1.261 13 D HN -0.125 nan 8.370 nan 0.000 0.516 14 I N 2.242 122.784 120.570 -0.047 0.000 2.377 14 I HA 0.372 4.546 4.170 0.006 0.000 0.293 14 I C 0.993 177.050 176.117 -0.100 0.000 0.987 14 I CA -0.511 60.741 61.300 -0.080 0.000 1.185 14 I CB 1.684 39.627 38.000 -0.095 0.000 1.341 14 I HN 0.238 nan 8.210 nan 0.000 0.455 15 R N 2.833 123.280 120.500 -0.089 0.000 2.662 15 R HA 0.315 4.658 4.340 0.006 0.000 0.396 15 R C -0.842 175.398 176.300 -0.101 0.000 1.096 15 R CA -0.392 55.646 56.100 -0.104 0.000 1.081 15 R CB 0.563 30.821 30.300 -0.071 0.000 1.382 15 R HN 0.585 nan 8.270 nan 0.000 0.580 16 D N -0.344 119.990 120.400 -0.111 0.000 2.736 16 D HA 0.101 4.744 4.640 0.006 0.000 0.223 16 D C 0.389 176.652 176.300 -0.062 0.000 1.231 16 D CA -0.689 53.270 54.000 -0.067 0.000 0.818 16 D CB 1.770 42.553 40.800 -0.028 0.000 1.587 16 D HN -0.164 nan 8.370 nan 0.000 0.463 17 K N 1.309 121.716 120.400 0.011 0.000 1.991 17 K HA -0.152 4.172 4.320 0.006 0.000 0.212 17 K C 1.148 177.818 176.600 0.116 0.000 1.049 17 K CA 1.523 57.876 56.287 0.110 0.000 0.932 17 K CB 0.084 32.674 32.500 0.150 0.000 0.717 17 K HN 0.527 nan 8.250 nan 0.000 0.441 18 E N -0.011 120.212 120.200 0.039 0.000 2.110 18 E HA -0.195 4.159 4.350 0.006 0.000 0.193 18 E C 2.007 178.565 176.600 -0.070 0.000 0.988 18 E CA 0.921 57.309 56.400 -0.020 0.000 0.804 18 E CB -0.138 29.520 29.700 -0.070 0.000 0.745 18 E HN 0.455 nan 8.360 nan 0.000 0.458 19 A N 1.269 124.051 122.820 -0.063 0.000 1.883 19 A HA -0.254 4.070 4.320 0.006 0.000 0.217 19 A C 2.075 179.605 177.584 -0.089 0.000 1.186 19 A CA 1.705 53.687 52.037 -0.091 0.000 0.624 19 A CB -0.968 17.997 19.000 -0.060 0.000 0.822 19 A HN 0.443 nan 8.150 nan 0.000 0.444 20 Y N 1.066 121.267 120.300 -0.164 0.000 2.081 20 Y HA -0.265 4.289 4.550 0.006 0.000 0.280 20 Y C 2.346 178.180 175.900 -0.110 0.000 1.163 20 Y CA 2.385 60.387 58.100 -0.162 0.000 1.135 20 Y CB -0.204 38.128 38.460 -0.213 0.000 0.970 20 Y HN 0.385 nan 8.280 nan 0.000 0.498 21 E N 0.107 120.255 120.200 -0.085 0.000 2.085 21 E HA -0.231 4.123 4.350 0.006 0.000 0.194 21 E C 2.170 178.587 176.600 -0.305 0.000 0.994 21 E CA 1.510 57.802 56.400 -0.179 0.000 0.801 21 E CB -0.690 28.992 29.700 -0.030 0.000 0.743 21 E HN 0.517 nan 8.360 nan 0.000 0.453 22 L N 0.898 121.929 121.223 -0.319 0.000 2.044 22 L HA 0.026 4.369 4.340 0.006 0.000 0.205 22 L C 2.264 178.839 176.870 -0.492 0.000 1.075 22 L CA 1.978 56.531 54.840 -0.479 0.000 0.747 22 L CB -0.828 40.932 42.059 -0.498 0.000 0.903 22 L HN 0.024 nan 8.230 nan 0.000 0.435 23 A N -0.663 121.975 122.820 -0.303 0.000 1.940 23 A HA -0.188 4.136 4.320 0.006 0.000 0.219 23 A C 2.148 179.685 177.584 -0.078 0.000 1.176 23 A CA 1.542 53.509 52.037 -0.117 0.000 0.631 23 A CB -0.551 18.327 19.000 -0.203 0.000 0.814 23 A HN 0.387 nan 8.150 nan 0.000 0.446 24 K N 0.112 120.317 120.400 -0.324 0.000 2.442 24 K HA -0.085 4.239 4.320 0.006 0.000 0.198 24 K C 1.356 177.879 176.600 -0.130 0.000 1.042 24 K CA 1.124 57.242 56.287 -0.283 0.000 0.958 24 K CB -0.174 32.011 32.500 -0.525 0.000 0.766 24 K HN 0.722 nan 8.250 nan 0.000 0.474 25 E N -1.547 118.548 120.200 -0.175 0.000 2.400 25 E HA -0.059 4.295 4.350 0.006 0.000 0.195 25 E C 1.115 177.770 176.600 0.092 0.000 1.012 25 E CA 0.246 56.568 56.400 -0.130 0.000 0.875 25 E CB 0.200 29.703 29.700 -0.329 0.000 0.859 25 E HN 0.303 nan 8.360 nan 0.000 0.498 26 W N -0.599 120.733 121.300 0.054 0.000 2.871 26 W HA 0.269 4.933 4.660 0.008 0.000 0.267 26 W C 0.126 176.479 176.519 -0.276 0.000 1.180 26 W CA -0.331 56.953 57.345 -0.102 0.000 1.463 26 W CB 0.152 29.541 29.460 -0.119 0.000 0.966 26 W HN -0.146 nan 8.180 nan 0.000 0.605 27 F N 1.590 121.610 119.950 0.117 0.000 2.495 27 F HA 0.269 4.800 4.527 0.006 0.000 0.327 27 F C 1.433 177.266 175.800 0.055 0.000 1.103 27 F CA -1.159 56.896 58.000 0.092 0.000 0.949 27 F CB 1.080 40.119 39.000 0.066 0.000 1.142 27 F HN -0.316 nan 8.300 nan 0.000 0.457 28 D N 0.955 121.479 120.400 0.207 0.000 2.149 28 D HA -0.113 4.530 4.640 0.006 0.000 0.198 28 D C 0.131 176.496 176.300 0.108 0.000 0.990 28 D CA 1.536 55.602 54.000 0.111 0.000 0.839 28 D CB 0.419 41.252 40.800 0.054 0.000 0.948 28 D HN 0.475 nan 8.370 nan 0.000 0.460 29 E N 0.123 120.412 120.200 0.149 0.000 2.314 29 E HA 0.449 4.803 4.350 0.006 0.000 0.272 29 E C -0.852 175.806 176.600 0.096 0.000 0.884 29 E CA -0.657 55.806 56.400 0.105 0.000 0.753 29 E CB 3.237 32.987 29.700 0.083 0.000 1.213 29 E HN -0.226 nan 8.360 nan 0.000 0.432 30 V N 1.716 121.671 119.914 0.069 0.000 2.588 30 V HA 0.350 4.474 4.120 0.006 0.000 0.304 30 V C -0.383 175.753 176.094 0.070 0.000 1.042 30 V CA -0.898 61.420 62.300 0.030 0.000 0.877 30 V CB 2.170 33.985 31.823 -0.014 0.000 0.996 30 V HN 0.430 nan 8.190 nan 0.000 0.425 31 V N 5.363 125.281 119.914 0.007 0.000 2.347 31 V HA 0.387 4.510 4.120 0.006 0.000 0.280 31 V C -0.069 176.004 176.094 -0.035 0.000 1.021 31 V CA -0.562 61.737 62.300 -0.002 0.000 0.847 31 V CB 1.732 33.553 31.823 -0.002 0.000 0.990 31 V HN 0.622 nan 8.190 nan 0.000 0.444 32 V N 4.461 124.318 119.914 -0.095 0.000 2.432 32 V HA 0.330 4.453 4.120 0.006 0.000 0.275 32 V C 0.510 176.514 176.094 -0.150 0.000 1.043 32 V CA -0.111 62.062 62.300 -0.211 0.000 0.925 32 V CB 1.636 33.108 31.823 -0.584 0.000 0.985 32 V HN 0.901 nan 8.190 nan 0.000 0.466 33 S N 6.004 121.634 115.700 -0.116 0.000 2.499 33 S HA 0.564 5.038 4.470 0.006 0.000 0.279 33 S C -0.283 174.220 174.600 -0.162 0.000 1.219 33 S CA -0.487 57.650 58.200 -0.105 0.000 1.062 33 S CB 0.862 64.078 63.200 0.027 0.000 0.978 33 S HN 0.452 nan 8.310 nan 0.000 0.489 34 I N 3.189 123.626 120.570 -0.220 0.000 2.328 34 I HA 0.294 4.467 4.170 0.006 0.000 0.287 34 I C 0.408 176.158 176.117 -0.612 0.000 1.012 34 I CA -0.526 60.535 61.300 -0.398 0.000 1.195 34 I CB 0.856 38.609 38.000 -0.412 0.000 1.350 34 I HN 0.595 nan 8.210 nan 0.000 0.464 35 K N 7.152 127.243 120.400 -0.516 0.000 2.349 35 K HA 0.359 4.682 4.320 0.006 0.000 0.288 35 K C -1.493 174.786 176.600 -0.536 0.000 1.058 35 K CA 0.079 56.127 56.287 -0.398 0.000 0.953 35 K CB 0.367 32.744 32.500 -0.204 0.000 0.997 35 K HN 0.353 nan 8.250 nan 0.000 0.477 36 F N 3.849 123.763 119.950 -0.060 0.000 2.518 36 F HA 0.248 4.778 4.527 0.006 0.000 0.323 36 F C 0.800 176.571 175.800 -0.049 0.000 1.129 36 F CA -0.963 56.997 58.000 -0.066 0.000 0.920 36 F CB 1.625 40.559 39.000 -0.111 0.000 1.160 36 F HN 0.596 nan 8.300 nan 0.000 0.440 37 N N 1.667 120.465 118.700 0.162 0.000 2.194 37 N HA 0.026 4.770 4.740 0.006 0.000 0.231 37 N C 0.187 175.733 175.510 0.060 0.000 1.247 37 N CA -0.026 53.072 53.050 0.081 0.000 0.884 37 N CB 0.452 38.967 38.487 0.046 0.000 1.146 37 N HN 0.709 nan 8.380 nan 0.000 0.516 38 E N 0.508 120.747 120.200 0.064 0.000 3.844 38 E HA 0.246 4.600 4.350 0.006 0.000 0.201 38 E C -0.181 176.410 176.600 -0.015 0.000 1.278 38 E CA 0.420 56.834 56.400 0.024 0.000 1.565 38 E CB 0.999 30.714 29.700 0.025 0.000 1.543 38 E HN 0.157 nan 8.360 nan 0.000 0.584 39 E N 0.416 120.579 120.200 -0.062 0.000 2.433 39 E HA 0.530 4.883 4.350 0.006 0.000 0.273 39 E C -1.190 175.142 176.600 -0.446 0.000 0.950 39 E CA -0.952 55.349 56.400 -0.164 0.000 0.796 39 E CB 3.227 32.850 29.700 -0.129 0.000 1.330 39 E HN -0.084 nan 8.360 nan 0.000 0.455 40 V N 2.215 121.788 119.914 -0.567 0.000 2.258 40 V HA 0.009 4.132 4.120 0.006 0.000 0.258 40 V C 0.021 175.557 176.094 -0.931 0.000 1.121 40 V CA -0.387 61.216 62.300 -1.162 0.000 0.942 40 V CB 0.296 31.532 31.823 -0.979 0.000 1.170 40 V HN 0.594 nan 8.190 nan 0.000 0.487 41 D N 4.238 123.966 120.400 -1.120 0.000 2.422 41 D HA -0.093 4.551 4.640 0.006 0.000 0.283 41 D C 1.320 177.485 176.300 -0.225 0.000 1.428 41 D CA 0.336 54.095 54.000 -0.401 0.000 1.117 41 D CB 0.474 41.222 40.800 -0.087 0.000 1.120 41 D HN 0.530 nan 8.370 nan 0.000 0.543 42 K N 2.685 123.024 120.400 -0.102 0.000 2.442 42 K HA -0.158 4.166 4.320 0.006 0.000 0.199 42 K C 1.194 177.820 176.600 0.044 0.000 1.044 42 K CA 0.897 57.205 56.287 0.035 0.000 0.941 42 K CB 0.407 32.948 32.500 0.069 0.000 0.759 42 K HN 0.372 nan 8.250 nan 0.000 0.472 43 E N 0.533 120.750 120.200 0.029 0.000 2.021 43 E HA -0.137 4.216 4.350 0.006 0.000 0.191 43 E C 1.741 178.386 176.600 0.075 0.000 0.971 43 E CA 0.789 57.217 56.400 0.047 0.000 0.825 43 E CB -0.328 29.391 29.700 0.031 0.000 0.788 43 E HN 0.204 nan 8.360 nan 0.000 0.460 44 K N 0.970 121.428 120.400 0.096 0.000 2.113 44 K HA -0.187 4.136 4.320 0.006 0.000 0.208 44 K C 2.238 178.930 176.600 0.152 0.000 1.047 44 K CA 1.079 57.437 56.287 0.118 0.000 0.928 44 K CB -0.190 32.404 32.500 0.156 0.000 0.716 44 K HN -0.014 nan 8.250 nan 0.000 0.446 45 L N 1.613 122.963 121.223 0.211 0.000 2.083 45 L HA -0.156 4.188 4.340 0.006 0.000 0.209 45 L C 2.432 179.445 176.870 0.238 0.000 1.083 45 L CA 1.669 56.642 54.840 0.221 0.000 0.752 45 L CB -0.502 41.620 42.059 0.104 0.000 0.899 45 L HN 0.167 nan 8.230 nan 0.000 0.433 46 R N -0.282 120.331 120.500 0.189 0.000 2.093 46 R HA -0.148 4.196 4.340 0.006 0.000 0.224 46 R C 2.183 178.553 176.300 0.116 0.000 1.101 46 R CA 1.534 57.758 56.100 0.207 0.000 0.979 46 R CB -0.182 30.212 30.300 0.156 0.000 0.877 46 R HN 0.672 nan 8.270 nan 0.000 0.441 47 E N -0.028 120.214 120.200 0.070 0.000 2.076 47 E HA -0.081 4.272 4.350 0.006 0.000 0.190 47 E C 1.764 178.341 176.600 -0.038 0.000 0.979 47 E CA 0.922 57.327 56.400 0.008 0.000 0.807 47 E CB -0.079 29.618 29.700 -0.005 0.000 0.761 47 E HN 0.363 nan 8.360 nan 0.000 0.454 48 A N 1.571 124.391 122.820 -0.000 0.000 1.978 48 A HA -0.193 4.130 4.320 0.006 0.000 0.220 48 A C 2.216 179.796 177.584 -0.007 0.000 1.170 48 A CA 1.531 53.548 52.037 -0.033 0.000 0.636 48 A CB -0.591 18.478 19.000 0.115 0.000 0.810 48 A HN 0.239 nan 8.150 nan 0.000 0.448 49 R N -0.253 120.288 120.500 0.067 0.000 2.189 49 R HA -0.059 4.285 4.340 0.006 0.000 0.223 49 R C 1.478 177.767 176.300 -0.019 0.000 1.092 49 R CA 1.480 57.610 56.100 0.051 0.000 0.989 49 R CB -0.103 30.242 30.300 0.076 0.000 0.876 49 R HN 0.490 nan 8.270 nan 0.000 0.457 50 K N -0.720 119.648 120.400 -0.052 0.000 2.361 50 K HA -0.030 4.294 4.320 0.006 0.000 0.194 50 K C 1.371 177.888 176.600 -0.139 0.000 1.032 50 K CA 0.453 56.696 56.287 -0.072 0.000 1.048 50 K CB 0.467 32.937 32.500 -0.051 0.000 0.842 50 K HN 0.229 nan 8.250 nan 0.000 0.526 51 E N -0.289 119.749 120.200 -0.271 0.000 2.307 51 E HA -0.027 4.327 4.350 0.006 0.000 0.195 51 E C 0.842 177.119 176.600 -0.537 0.000 0.975 51 E CA 0.539 56.667 56.400 -0.453 0.000 0.878 51 E CB 0.331 29.610 29.700 -0.702 0.000 0.845 51 E HN 0.339 nan 8.360 nan 0.000 0.488 52 Y N -1.301 118.863 120.300 -0.226 0.000 2.581 52 Y HA 0.318 4.871 4.550 0.006 0.000 0.271 52 Y C 1.568 177.396 175.900 -0.120 0.000 1.100 52 Y CA -0.079 57.804 58.100 -0.362 0.000 1.281 52 Y CB 1.336 39.509 38.460 -0.478 0.000 1.237 52 Y HN 0.226 nan 8.280 nan 0.000 0.514 53 G N 0.788 109.623 108.800 0.058 0.000 3.662 53 G HA2 -0.228 3.735 3.960 0.006 0.000 0.251 53 G HA3 -0.228 3.735 3.960 0.006 0.000 0.251 53 G C -0.322 174.594 174.900 0.027 0.000 1.815 53 G CA -0.542 44.584 45.100 0.043 0.000 1.373 53 G HN 0.089 nan 8.290 nan 0.000 0.571 54 K N 1.082 121.509 120.400 0.046 0.000 2.349 54 K HA 0.565 4.889 4.320 0.006 0.000 0.289 54 K C -0.417 176.183 176.600 -0.000 0.000 1.064 54 K CA -0.071 56.219 56.287 0.004 0.000 0.947 54 K CB 1.881 34.391 32.500 0.018 0.000 1.007 54 K HN 0.347 nan 8.250 nan 0.000 0.478 55 V N 1.335 121.228 119.914 -0.035 0.000 3.040 55 V HA 0.781 4.904 4.120 0.006 0.000 0.312 55 V C -0.822 175.236 176.094 -0.060 0.000 1.115 55 V CA -1.020 61.269 62.300 -0.019 0.000 0.998 55 V CB 2.031 33.898 31.823 0.073 0.000 1.042 55 V HN 0.864 nan 8.190 nan 0.000 0.433 56 A N 2.314 125.066 122.820 -0.114 0.000 2.515 56 A HA 0.855 5.178 4.320 0.006 0.000 0.298 56 A C -1.140 176.318 177.584 -0.209 0.000 1.059 56 A CA -0.581 51.303 52.037 -0.254 0.000 0.698 56 A CB 1.275 19.820 19.000 -0.758 0.000 1.289 56 A HN 0.714 nan 8.150 nan 0.000 0.404 57 I N 2.002 122.475 120.570 -0.162 0.000 2.352 57 I HA 0.234 4.407 4.170 0.006 0.000 0.290 57 I C -0.524 175.532 176.117 -0.103 0.000 1.036 57 I CA -0.374 60.866 61.300 -0.100 0.000 1.336 57 I CB 1.143 39.077 38.000 -0.110 0.000 1.407 57 I HN 0.541 nan 8.210 nan 0.000 0.497 58 L N 8.907 130.083 121.223 -0.079 0.000 2.276 58 L HA 0.485 4.828 4.340 0.006 0.000 0.286 58 L C -0.947 175.933 176.870 0.017 0.000 1.024 58 L CA -0.077 54.768 54.840 0.008 0.000 0.826 58 L CB 0.801 42.864 42.059 0.007 0.000 1.211 58 L HN 0.434 nan 8.230 nan 0.000 0.422 59 L N 5.041 126.297 121.223 0.054 0.000 2.265 59 L HA 0.519 4.863 4.340 0.006 0.000 0.289 59 L C 0.064 176.952 176.870 0.030 0.000 1.033 59 L CA -0.482 54.390 54.840 0.054 0.000 0.814 59 L CB 1.502 43.593 42.059 0.054 0.000 1.203 59 L HN 0.789 nan 8.230 nan 0.000 0.423 60 S N 1.862 117.574 115.700 0.019 0.000 2.433 60 S HA 0.315 4.788 4.470 0.006 0.000 0.310 60 S C 0.153 174.755 174.600 0.003 0.000 1.097 60 S CA -0.782 57.417 58.200 -0.002 0.000 1.103 60 S CB 0.870 64.061 63.200 -0.014 0.000 0.992 60 S HN 0.798 nan 8.310 nan 0.000 0.469 61 N N 1.365 120.061 118.700 -0.006 0.000 2.705 61 N HA -0.116 4.627 4.740 0.006 0.000 0.255 61 N C -2.649 172.868 175.510 0.011 0.000 1.008 61 N CA 0.062 53.110 53.050 -0.003 0.000 0.742 61 N CB -1.020 37.464 38.487 -0.006 0.000 0.906 61 N HN 0.518 nan 8.380 nan 0.000 0.541 62 P HA 0.131 nan 4.420 nan 0.000 0.274 62 P C -0.409 176.912 177.300 0.035 0.000 1.246 62 P CA -0.070 63.051 63.100 0.035 0.000 0.795 62 P CB 0.724 32.453 31.700 0.048 0.000 1.006 63 K N 2.161 122.581 120.400 0.034 0.000 2.143 63 K HA 0.256 4.580 4.320 0.006 0.000 0.272 63 K C -1.954 174.676 176.600 0.050 0.000 1.001 63 K CA -1.593 54.707 56.287 0.022 0.000 0.915 63 K CB -0.017 32.489 32.500 0.009 0.000 1.047 63 K HN 0.191 nan 8.250 nan 0.000 0.458 64 P HA -0.304 nan 4.420 nan 0.000 0.217 64 P C 1.183 178.570 177.300 0.146 0.000 1.148 64 P CA 1.576 64.699 63.100 0.038 0.000 0.834 64 P CB 0.148 31.628 31.700 -0.367 0.000 0.783 65 S N -0.801 114.926 115.700 0.045 0.000 2.368 65 S HA -0.124 4.350 4.470 0.006 0.000 0.224 65 S C 1.920 176.573 174.600 0.089 0.000 1.029 65 S CA 0.781 59.020 58.200 0.065 0.000 0.988 65 S CB -1.609 61.602 63.200 0.017 0.000 0.838 65 S HN 0.010 nan 8.310 nan 0.000 0.462 66 L N 2.040 123.305 121.223 0.069 0.000 2.131 66 L HA 0.001 4.345 4.340 0.006 0.000 0.210 66 L C 2.401 179.315 176.870 0.074 0.000 1.092 66 L CA 1.461 56.334 54.840 0.055 0.000 0.759 66 L CB -1.188 40.893 42.059 0.035 0.000 0.903 66 L HN 0.296 nan 8.230 nan 0.000 0.435 67 V N 0.164 120.146 119.914 0.114 0.000 2.307 67 V HA -0.251 3.873 4.120 0.006 0.000 0.245 67 V C 2.774 178.919 176.094 0.085 0.000 1.045 67 V CA 1.887 64.247 62.300 0.100 0.000 1.024 67 V CB -0.727 31.175 31.823 0.131 0.000 0.651 67 V HN 0.477 nan 8.190 nan 0.000 0.449 68 R N 0.350 120.939 120.500 0.148 0.000 2.083 68 R HA -0.271 4.073 4.340 0.006 0.000 0.237 68 R C 2.131 178.481 176.300 0.083 0.000 1.137 68 R CA 2.508 58.674 56.100 0.110 0.000 0.951 68 R CB -0.555 29.860 30.300 0.191 0.000 0.851 68 R HN 0.610 nan 8.270 nan 0.000 0.434 69 D N -0.938 119.515 120.400 0.089 0.000 2.123 69 D HA -0.123 4.521 4.640 0.006 0.000 0.196 69 D C 1.429 177.813 176.300 0.141 0.000 0.992 69 D CA 1.993 56.045 54.000 0.086 0.000 0.833 69 D CB 0.022 40.867 40.800 0.074 0.000 0.954 69 D HN 0.258 nan 8.370 nan 0.000 0.455 70 T N -0.385 114.260 114.554 0.151 0.000 2.812 70 T HA -0.117 4.237 4.350 0.006 0.000 0.264 70 T C 2.112 176.954 174.700 0.238 0.000 1.042 70 T CA 1.564 63.804 62.100 0.234 0.000 1.140 70 T CB -0.498 68.388 68.868 0.029 0.000 0.870 70 T HN 0.227 nan 8.240 nan 0.000 0.445 71 V N 0.328 120.312 119.914 0.117 0.000 2.828 71 V HA -0.187 3.936 4.120 0.006 0.000 0.260 71 V C 1.823 177.968 176.094 0.085 0.000 1.101 71 V CA 1.374 63.725 62.300 0.085 0.000 1.123 71 V CB -0.961 30.874 31.823 0.021 0.000 0.704 71 V HN 0.453 nan 8.190 nan 0.000 0.493 72 Q N 0.310 120.158 119.800 0.080 0.000 2.240 72 Q HA 0.121 4.465 4.340 0.006 0.000 0.194 72 Q C 2.268 178.256 176.000 -0.019 0.000 0.982 72 Q CA 0.628 56.449 55.803 0.029 0.000 0.842 72 Q CB -0.182 28.561 28.738 0.008 0.000 0.941 72 Q HN 0.478 nan 8.270 nan 0.000 0.516 73 K N 0.337 120.684 120.400 -0.088 0.000 2.286 73 K HA -0.115 4.208 4.320 0.006 0.000 0.203 73 K C -0.018 176.167 176.600 -0.692 0.000 1.045 73 K CA 1.025 57.061 56.287 -0.418 0.000 0.935 73 K CB 0.055 32.194 32.500 -0.602 0.000 0.737 73 K HN 0.101 nan 8.250 nan 0.000 0.460 74 F N -0.130 119.805 119.950 -0.026 0.000 2.597 74 F HA 0.232 4.763 4.527 0.006 0.000 0.336 74 F C 0.781 176.639 175.800 0.097 0.000 1.432 74 F CA -0.838 57.169 58.000 0.011 0.000 1.120 74 F CB 0.753 39.673 39.000 -0.133 0.000 1.253 74 F HN -0.319 nan 8.300 nan 0.000 0.546 75 K N -0.022 120.481 120.400 0.172 0.000 2.555 75 K HA 0.061 4.385 4.320 0.006 0.000 0.193 75 K C 1.185 177.873 176.600 0.147 0.000 1.032 75 K CA 0.773 57.140 56.287 0.135 0.000 1.004 75 K CB -0.121 32.419 32.500 0.067 0.000 0.804 75 K HN 0.210 nan 8.250 nan 0.000 0.496 76 S N -0.655 115.179 115.700 0.224 0.000 2.524 76 S HA 0.196 4.669 4.470 0.006 0.000 0.215 76 S C -0.546 174.117 174.600 0.105 0.000 0.986 76 S CA -0.300 57.986 58.200 0.144 0.000 0.911 76 S CB 0.010 63.277 63.200 0.111 0.000 0.805 76 S HN 0.161 nan 8.310 nan 0.000 0.501 77 Y N 0.944 121.295 120.300 0.085 0.000 2.496 77 Y HA 0.523 5.076 4.550 0.006 0.000 0.331 77 Y C 0.126 176.021 175.900 -0.008 0.000 1.140 77 Y CA -1.289 56.834 58.100 0.039 0.000 1.166 77 Y CB 0.547 39.042 38.460 0.058 0.000 1.249 77 Y HN -0.041 nan 8.280 nan 0.000 0.479 78 L N 3.730 124.988 121.223 0.058 0.000 2.331 78 L HA 0.279 4.623 4.340 0.006 0.000 0.278 78 L C -0.651 176.140 176.870 -0.131 0.000 1.106 78 L CA -0.400 54.408 54.840 -0.053 0.000 0.824 78 L CB 0.684 42.633 42.059 -0.184 0.000 1.142 78 L HN 0.460 nan 8.230 nan 0.000 0.443 79 I N 4.021 124.579 120.570 -0.020 0.000 2.362 79 I HA 0.319 4.492 4.170 0.006 0.000 0.289 79 I C -0.943 175.285 176.117 0.185 0.000 0.994 79 I CA -0.078 61.225 61.300 0.005 0.000 1.158 79 I CB 0.598 38.628 38.000 0.051 0.000 1.315 79 I HN 0.273 nan 8.210 nan 0.000 0.451 80 Y N 5.612 125.933 120.300 0.035 0.000 2.420 80 Y HA 0.712 5.265 4.550 0.006 0.000 0.334 80 Y C -0.362 175.541 175.900 0.006 0.000 1.094 80 Y CA -1.466 56.654 58.100 0.033 0.000 1.126 80 Y CB 2.064 40.545 38.460 0.035 0.000 1.217 80 Y HN 0.158 nan 8.280 nan 0.000 0.462 81 V N 2.482 122.484 119.914 0.147 0.000 2.531 81 V HA 0.249 4.373 4.120 0.006 0.000 0.301 81 V C -0.703 175.379 176.094 -0.019 0.000 1.034 81 V CA -0.938 61.393 62.300 0.052 0.000 0.865 81 V CB 1.759 33.599 31.823 0.029 0.000 0.995 81 V HN 0.769 nan 8.190 nan 0.000 0.424 82 E N 2.464 122.647 120.200 -0.028 0.000 2.149 82 E HA 0.592 4.945 4.350 0.006 0.000 0.255 82 E C -0.943 175.612 176.600 -0.074 0.000 0.888 82 E CA -0.083 56.269 56.400 -0.080 0.000 0.742 82 E CB 1.736 31.395 29.700 -0.068 0.000 1.164 82 E HN 0.623 nan 8.360 nan 0.000 0.422 83 S N 2.316 117.955 115.700 -0.101 0.000 2.541 83 S HA 0.237 4.711 4.470 0.006 0.000 0.271 83 S C -0.352 174.186 174.600 -0.103 0.000 1.133 83 S CA -0.820 57.333 58.200 -0.077 0.000 0.876 83 S CB 0.735 63.910 63.200 -0.042 0.000 1.105 83 S HN 0.616 nan 8.310 nan 0.000 0.470 84 N N 2.322 120.975 118.700 -0.079 0.000 2.238 84 N HA 0.105 4.849 4.740 0.006 0.000 0.222 84 N C -0.840 174.637 175.510 -0.055 0.000 1.133 84 N CA -0.296 52.706 53.050 -0.079 0.000 0.854 84 N CB 0.321 38.771 38.487 -0.061 0.000 1.041 84 N HN 0.529 nan 8.380 nan 0.000 0.510 85 D N 1.252 121.626 120.400 -0.045 0.000 2.414 85 D HA 0.214 4.857 4.640 0.006 0.000 0.232 85 D C 1.209 177.494 176.300 -0.025 0.000 1.070 85 D CA -0.491 53.492 54.000 -0.029 0.000 0.839 85 D CB 1.555 42.344 40.800 -0.018 0.000 1.079 85 D HN -0.030 nan 8.370 nan 0.000 0.521 86 L N 3.278 124.486 121.223 -0.025 0.000 2.127 86 L HA -0.139 4.204 4.340 0.006 0.000 0.211 86 L C 2.585 179.455 176.870 -0.000 0.000 1.089 86 L CA 0.892 55.721 54.840 -0.018 0.000 0.757 86 L CB -0.186 41.862 42.059 -0.018 0.000 0.899 86 L HN 0.383 nan 8.230 nan 0.000 0.434 87 R N -0.100 120.401 120.500 0.000 0.000 2.075 87 R HA -0.119 4.224 4.340 0.006 0.000 0.232 87 R C 2.183 178.506 176.300 0.040 0.000 1.126 87 R CA 1.319 57.425 56.100 0.010 0.000 0.963 87 R CB -0.070 30.223 30.300 -0.011 0.000 0.858 87 R HN 0.139 nan 8.270 nan 0.000 0.435 88 V N 1.157 121.090 119.914 0.032 0.000 2.548 88 V HA -0.196 3.928 4.120 0.006 0.000 0.249 88 V C 2.277 178.416 176.094 0.074 0.000 1.055 88 V CA 1.067 63.407 62.300 0.067 0.000 1.065 88 V CB -0.296 31.547 31.823 0.035 0.000 0.681 88 V HN 0.316 nan 8.190 nan 0.000 0.462 89 I N 0.250 120.837 120.570 0.027 0.000 2.252 89 I HA -0.166 4.007 4.170 0.006 0.000 0.245 89 I C 2.610 178.743 176.117 0.025 0.000 1.102 89 I CA 1.512 62.815 61.300 0.004 0.000 1.385 89 I CB -1.088 36.894 38.000 -0.029 0.000 1.064 89 I HN 0.308 nan 8.210 nan 0.000 0.414 90 R N 0.819 121.345 120.500 0.043 0.000 2.082 90 R HA -0.261 4.083 4.340 0.006 0.000 0.234 90 R C 2.481 178.838 176.300 0.095 0.000 1.136 90 R CA 1.860 57.992 56.100 0.054 0.000 0.935 90 R CB -1.247 29.087 30.300 0.056 0.000 0.842 90 R HN 0.237 nan 8.270 nan 0.000 0.430 91 Y N 0.940 121.234 120.300 -0.010 0.000 2.114 91 Y HA -0.231 4.322 4.550 0.006 0.000 0.282 91 Y C 2.362 178.264 175.900 0.003 0.000 1.165 91 Y CA 2.185 60.283 58.100 -0.003 0.000 1.148 91 Y CB -0.708 37.750 38.460 -0.003 0.000 0.972 91 Y HN 0.152 nan 8.280 nan 0.000 0.504 92 S N 0.162 115.863 115.700 0.002 0.000 2.387 92 S HA -0.199 4.275 4.470 0.006 0.000 0.230 92 S C 1.983 176.531 174.600 -0.086 0.000 1.035 92 S CA 1.490 59.647 58.200 -0.072 0.000 1.014 92 S CB -0.412 62.789 63.200 0.002 0.000 0.836 92 S HN 0.405 nan 8.310 nan 0.000 0.466 93 I N 1.755 122.296 120.570 -0.047 0.000 2.252 93 I HA -0.116 4.058 4.170 0.006 0.000 0.245 93 I C 2.303 178.386 176.117 -0.058 0.000 1.102 93 I CA 1.305 62.585 61.300 -0.034 0.000 1.385 93 I CB -1.351 36.641 38.000 -0.013 0.000 1.064 93 I HN 0.402 nan 8.210 nan 0.000 0.414 94 E N 0.707 120.857 120.200 -0.084 0.000 2.153 94 E HA -0.176 4.178 4.350 0.006 0.000 0.194 94 E C 1.662 178.172 176.600 -0.150 0.000 0.988 94 E CA 0.665 57.009 56.400 -0.093 0.000 0.811 94 E CB -0.011 29.653 29.700 -0.060 0.000 0.746 94 E HN 0.256 nan 8.360 nan 0.000 0.466 95 K N -0.083 120.160 120.400 -0.262 0.000 2.525 95 K HA 0.012 4.335 4.320 0.006 0.000 0.192 95 K C 0.907 177.439 176.600 -0.113 0.000 1.029 95 K CA 0.651 56.788 56.287 -0.249 0.000 1.029 95 K CB 0.345 32.603 32.500 -0.402 0.000 0.814 95 K HN 0.301 nan 8.250 nan 0.000 0.503 96 G N 1.825 110.583 108.800 -0.070 0.000 2.176 96 G HA2 -0.273 3.691 3.960 0.006 0.000 0.252 96 G HA3 -0.273 3.691 3.960 0.006 0.000 0.252 96 G C 0.384 175.291 174.900 0.012 0.000 1.024 96 G CA 0.429 45.519 45.100 -0.017 0.000 0.755 96 G HN 0.231 nan 8.290 nan 0.000 0.507 97 V N -2.870 117.049 119.914 0.008 0.000 3.287 97 V HA 0.413 4.537 4.120 0.006 0.000 0.306 97 V C 1.364 177.517 176.094 0.098 0.000 1.103 97 V CA 1.079 63.411 62.300 0.053 0.000 1.159 97 V CB 0.566 32.420 31.823 0.052 0.000 1.036 97 V HN 0.169 nan 8.190 nan 0.000 0.487 98 D N 1.545 122.040 120.400 0.157 0.000 2.183 98 D HA 0.425 5.068 4.640 0.006 0.000 0.203 98 D C 0.633 177.078 176.300 0.242 0.000 0.969 98 D CA 1.838 55.965 54.000 0.212 0.000 0.842 98 D CB 0.091 41.051 40.800 0.267 0.000 0.957 98 D HN 1.128 nan 8.370 nan 0.000 0.484 99 A N -0.271 122.692 122.820 0.237 0.000 2.599 99 A HA 0.497 4.820 4.320 0.006 0.000 0.294 99 A C -1.853 175.752 177.584 0.034 0.000 1.055 99 A CA -0.727 51.389 52.037 0.132 0.000 0.683 99 A CB 0.984 20.064 19.000 0.133 0.000 1.278 99 A HN -0.056 nan 8.150 nan 0.000 0.412 100 I N 2.431 122.963 120.570 -0.063 0.000 2.378 100 I HA 0.371 4.545 4.170 0.006 0.000 0.291 100 I C -0.603 175.353 176.117 -0.269 0.000 0.992 100 I CA -0.557 60.663 61.300 -0.134 0.000 1.154 100 I CB 1.251 39.169 38.000 -0.137 0.000 1.315 100 I HN 0.390 nan 8.210 nan 0.000 0.448 101 I N 4.818 125.218 120.570 -0.284 0.000 2.312 101 I HA 0.161 4.335 4.170 0.006 0.000 0.290 101 I C 0.746 176.525 176.117 -0.564 0.000 1.008 101 I CA -0.319 60.752 61.300 -0.382 0.000 1.226 101 I CB 0.798 38.652 38.000 -0.244 0.000 1.371 101 I HN 0.613 nan 8.210 nan 0.000 0.468 102 S N 7.496 122.643 115.700 -0.921 0.000 3.292 102 S HA -0.098 4.375 4.470 0.006 0.000 0.360 102 S C -1.219 172.543 174.600 -1.395 0.000 0.930 102 S CA -0.072 57.109 58.200 -1.699 0.000 1.317 102 S CB -0.964 61.618 63.200 -1.029 0.000 0.920 102 S HN 0.627 nan 8.310 nan 0.000 0.540 103 P HA -0.118 nan 4.420 nan 0.000 0.225 103 P C 1.314 178.372 177.300 -0.404 0.000 1.148 103 P CA 1.412 64.186 63.100 -0.544 0.000 0.779 103 P CB -0.270 31.228 31.700 -0.337 0.000 0.780 104 W N 0.055 121.265 121.300 -0.149 0.000 2.595 104 W HA 0.156 4.820 4.660 0.006 0.000 0.257 104 W C 0.298 176.778 176.519 -0.065 0.000 1.267 104 W CA -0.355 56.901 57.345 -0.147 0.000 1.300 104 W CB -1.800 27.612 29.460 -0.080 0.000 1.120 104 W HN -0.378 nan 8.180 nan 0.000 0.618 105 V N 4.508 124.332 119.914 -0.150 0.000 2.540 105 V HA -0.088 4.035 4.120 0.006 0.000 0.297 105 V C 0.759 176.853 176.094 -0.001 0.000 1.024 105 V CA 0.273 62.575 62.300 0.003 0.000 1.105 105 V CB -0.206 31.555 31.823 -0.102 0.000 0.938 105 V HN 0.435 nan 8.190 nan 0.000 0.482 106 N N 3.636 122.373 118.700 0.062 0.000 2.780 106 N HA -0.154 4.589 4.740 0.006 0.000 0.248 106 N C 0.024 175.548 175.510 0.025 0.000 1.102 106 N CA 0.911 53.987 53.050 0.043 0.000 0.697 106 N CB -0.487 38.007 38.487 0.011 0.000 1.028 106 N HN 0.755 nan 8.380 nan 0.000 0.554 107 R N -0.285 120.235 120.500 0.034 0.000 2.846 107 R HA 0.387 4.731 4.340 0.006 0.000 0.263 107 R C 0.218 176.497 176.300 -0.034 0.000 1.080 107 R CA -0.759 55.321 56.100 -0.034 0.000 0.961 107 R CB 1.154 31.386 30.300 -0.112 0.000 1.231 107 R HN -0.073 nan 8.270 nan 0.000 0.465 108 K N 0.881 121.205 120.400 -0.126 0.000 2.646 108 K HA 0.160 4.484 4.320 0.006 0.000 0.206 108 K C -1.236 175.107 176.600 -0.428 0.000 1.069 108 K CA -0.049 56.211 56.287 -0.044 0.000 1.067 108 K CB 0.471 33.029 32.500 0.097 0.000 0.807 108 K HN 0.542 nan 8.250 nan 0.000 0.482 109 D N -3.048 116.737 120.400 -1.025 0.000 2.639 109 D HA 0.155 4.799 4.640 0.006 0.000 0.271 109 D C -2.627 173.097 176.300 -0.960 0.000 1.254 109 D CA -1.774 51.658 54.000 -0.947 0.000 0.810 109 D CB 1.076 41.691 40.800 -0.309 0.000 1.351 109 D HN -0.351 nan 8.370 nan 0.000 0.427 110 P HA 0.068 nan 4.420 nan 0.000 0.226 110 P C 1.053 178.399 177.300 0.076 0.000 1.146 110 P CA 1.967 65.040 63.100 -0.045 0.000 0.773 110 P CB -0.021 31.711 31.700 0.053 0.000 0.772 111 G N -0.582 108.176 108.800 -0.071 0.000 2.168 111 G HA2 -0.272 3.691 3.960 0.006 0.000 0.257 111 G HA3 -0.272 3.691 3.960 0.006 0.000 0.257 111 G C 0.076 174.963 174.900 -0.022 0.000 0.997 111 G CA 0.229 45.295 45.100 -0.057 0.000 0.708 111 G HN 0.528 nan 8.290 nan 0.000 0.520 112 I N 0.196 120.774 120.570 0.014 0.000 2.735 112 I HA 0.426 4.600 4.170 0.006 0.000 0.287 112 I C -1.112 175.045 176.117 0.068 0.000 1.452 112 I CA -0.620 60.702 61.300 0.037 0.000 1.061 112 I CB 1.303 39.334 38.000 0.052 0.000 1.383 112 I HN 0.196 nan 8.210 nan 0.000 0.425 113 D N 4.987 125.439 120.400 0.085 0.000 2.616 113 D HA 0.332 4.976 4.640 0.006 0.000 0.260 113 D C 1.087 177.525 176.300 0.232 0.000 1.158 113 D CA -0.090 54.009 54.000 0.166 0.000 1.085 113 D CB 0.315 41.227 40.800 0.187 0.000 1.222 113 D HN 0.585 nan 8.370 nan 0.000 0.626 114 H N -0.707 118.446 119.070 0.138 0.000 2.457 114 H HA -0.059 4.501 4.556 0.006 0.000 0.294 114 H C 1.818 177.268 175.328 0.203 0.000 1.064 114 H CA 1.716 57.956 56.048 0.320 0.000 1.330 114 H CB -1.014 28.967 29.762 0.365 0.000 1.395 114 H HN 0.284 nan 8.280 nan 0.000 0.541 115 V N -0.333 119.363 119.914 -0.364 0.000 2.407 115 V HA -0.078 4.045 4.120 0.006 0.000 0.245 115 V C 2.663 178.684 176.094 -0.120 0.000 1.041 115 V CA 0.979 63.094 62.300 -0.308 0.000 1.040 115 V CB -0.986 30.638 31.823 -0.332 0.000 0.671 115 V HN 0.262 nan 8.190 nan 0.000 0.455 116 L N 0.751 121.944 121.223 -0.050 0.000 2.141 116 L HA 0.048 4.391 4.340 0.006 0.000 0.209 116 L C 3.029 179.913 176.870 0.025 0.000 1.094 116 L CA 1.325 56.158 54.840 -0.011 0.000 0.763 116 L CB -0.848 41.213 42.059 0.004 0.000 0.908 116 L HN 0.435 nan 8.230 nan 0.000 0.437 117 A N 1.431 124.304 122.820 0.089 0.000 1.933 117 A HA -0.231 4.092 4.320 0.006 0.000 0.218 117 A C 2.350 179.995 177.584 0.102 0.000 1.175 117 A CA 2.036 54.178 52.037 0.174 0.000 0.628 117 A CB -0.350 18.892 19.000 0.403 0.000 0.814 117 A HN 0.549 nan 8.150 nan 0.000 0.444 118 K N -0.859 119.512 120.400 -0.049 0.000 2.186 118 K HA 0.065 4.388 4.320 0.006 0.000 0.202 118 K C 1.786 178.338 176.600 -0.080 0.000 1.052 118 K CA 1.136 57.322 56.287 -0.168 0.000 0.965 118 K CB -0.467 31.828 32.500 -0.341 0.000 0.746 118 K HN 0.245 nan 8.250 nan 0.000 0.457 119 L N 1.533 122.721 121.223 -0.059 0.000 2.083 119 L HA -0.017 4.327 4.340 0.006 0.000 0.209 119 L C 2.294 179.158 176.870 -0.009 0.000 1.083 119 L CA 1.599 56.418 54.840 -0.036 0.000 0.752 119 L CB -0.298 41.742 42.059 -0.032 0.000 0.899 119 L HN 0.267 nan 8.230 nan 0.000 0.433 120 M N -1.882 117.724 119.600 0.009 0.000 2.086 120 M HA -0.198 4.286 4.480 0.006 0.000 0.261 120 M C 2.069 178.394 176.300 0.042 0.000 1.067 120 M CA 1.682 57.000 55.300 0.031 0.000 1.116 120 M CB -0.410 32.219 32.600 0.049 0.000 1.348 120 M HN 0.143 nan 8.290 nan 0.000 0.407 121 V N 0.412 120.351 119.914 0.043 0.000 2.490 121 V HA -0.270 3.853 4.120 0.006 0.000 0.250 121 V C 2.245 178.357 176.094 0.029 0.000 1.061 121 V CA 1.753 64.083 62.300 0.050 0.000 1.064 121 V CB -0.796 31.052 31.823 0.042 0.000 0.670 121 V HN 0.468 nan 8.190 nan 0.000 0.461 122 K N -0.100 120.304 120.400 0.006 0.000 2.167 122 K HA -0.079 4.245 4.320 0.006 0.000 0.203 122 K C 1.712 178.317 176.600 0.008 0.000 1.052 122 K CA 0.733 57.019 56.287 -0.001 0.000 0.956 122 K CB 0.144 32.633 32.500 -0.019 0.000 0.735 122 K HN 0.251 nan 8.250 nan 0.000 0.451 123 K N 0.648 121.055 120.400 0.012 0.000 2.374 123 K HA 0.101 4.425 4.320 0.006 0.000 0.196 123 K C -0.010 176.609 176.600 0.033 0.000 1.023 123 K CA 0.034 56.329 56.287 0.013 0.000 1.103 123 K CB 0.411 32.912 32.500 0.001 0.000 0.848 123 K HN 0.174 nan 8.250 nan 0.000 0.528 124 N N 0.457 119.185 118.700 0.047 0.000 2.800 124 N HA -0.147 4.597 4.740 0.006 0.000 0.250 124 N C -0.466 175.098 175.510 0.091 0.000 1.078 124 N CA 0.581 53.674 53.050 0.071 0.000 0.804 124 N CB -1.569 36.956 38.487 0.065 0.000 1.135 124 N HN -0.029 nan 8.380 nan 0.000 0.565 125 V N 0.670 120.630 119.914 0.078 0.000 2.614 125 V HA 0.545 4.669 4.120 0.006 0.000 0.291 125 V C 1.113 177.273 176.094 0.109 0.000 1.049 125 V CA -0.090 62.262 62.300 0.087 0.000 1.038 125 V CB 1.509 33.363 31.823 0.052 0.000 0.980 125 V HN 0.339 nan 8.190 nan 0.000 0.481 126 A N 4.828 127.734 122.820 0.143 0.000 2.269 126 A HA 0.851 5.175 4.320 0.006 0.000 0.319 126 A C -0.814 176.803 177.584 0.055 0.000 1.110 126 A CA -0.587 51.548 52.037 0.164 0.000 0.847 126 A CB 1.095 20.277 19.000 0.305 0.000 1.161 126 A HN 0.751 nan 8.150 nan 0.000 0.497 127 L N 0.996 122.215 121.223 -0.007 0.000 2.325 127 L HA 0.672 5.015 4.340 0.006 0.000 0.281 127 L C 0.354 176.957 176.870 -0.446 0.000 1.004 127 L CA 0.023 54.763 54.840 -0.167 0.000 0.823 127 L CB 1.281 43.313 42.059 -0.045 0.000 1.236 127 L HN 0.740 nan 8.230 nan 0.000 0.415 128 G N 3.953 112.332 108.800 -0.701 0.000 2.332 128 G HA2 0.478 4.442 3.960 0.006 0.000 0.310 128 G HA3 0.478 4.442 3.960 0.006 0.000 0.310 128 G C -1.215 173.396 174.900 -0.482 0.000 1.123 128 G CA -0.282 44.179 45.100 -1.065 0.000 0.873 128 G HN 0.399 nan 8.290 nan 0.000 0.460 129 F N 1.750 121.531 119.950 -0.282 0.000 2.332 129 F HA 0.358 4.890 4.527 0.009 0.000 0.368 129 F C 0.807 176.664 175.800 0.096 0.000 1.110 129 F CA -0.559 57.522 58.000 0.136 0.000 1.087 129 F CB 1.654 40.727 39.000 0.122 0.000 1.235 129 F HN 0.227 nan 8.300 nan 0.000 0.470 130 S N 3.895 119.746 115.700 0.252 0.000 2.537 130 S HA 0.220 4.693 4.470 0.006 0.000 0.275 130 S C 0.874 175.590 174.600 0.194 0.000 1.272 130 S CA -0.678 57.621 58.200 0.165 0.000 1.050 130 S CB 1.608 64.843 63.200 0.057 0.000 0.961 130 S HN 0.690 nan 8.310 nan 0.000 0.496 131 L N 3.833 125.140 121.223 0.139 0.000 2.162 131 L HA 0.205 4.549 4.340 0.006 0.000 0.205 131 L C 2.341 179.276 176.870 0.109 0.000 1.086 131 L CA 1.411 56.326 54.840 0.125 0.000 0.778 131 L CB -0.484 41.642 42.059 0.111 0.000 0.928 131 L HN 0.714 nan 8.230 nan 0.000 0.446 132 R N -0.025 120.516 120.500 0.068 0.000 2.112 132 R HA -0.197 4.147 4.340 0.006 0.000 0.242 132 R C -0.417 175.869 176.300 -0.023 0.000 1.137 132 R CA 2.443 58.541 56.100 -0.004 0.000 0.944 132 R CB -1.477 28.764 30.300 -0.099 0.000 0.857 132 R HN 0.323 nan 8.270 nan 0.000 0.435 133 P HA -0.177 nan 4.420 nan 0.000 0.216 133 P C 1.069 178.433 177.300 0.106 0.000 1.150 133 P CA 1.314 64.447 63.100 0.054 0.000 0.843 133 P CB -0.028 31.749 31.700 0.128 0.000 0.787 134 L N -1.735 119.560 121.223 0.121 0.000 2.056 134 L HA -0.160 4.184 4.340 0.006 0.000 0.207 134 L C 2.449 179.407 176.870 0.145 0.000 1.078 134 L CA 1.181 56.088 54.840 0.112 0.000 0.749 134 L CB -0.849 41.264 42.059 0.089 0.000 0.901 134 L HN -0.018 nan 8.230 nan 0.000 0.433 135 L N -1.099 120.244 121.223 0.201 0.000 1.971 135 L HA -0.294 4.049 4.340 0.006 0.000 0.215 135 L C 2.191 179.279 176.870 0.364 0.000 1.072 135 L CA 1.824 56.843 54.840 0.298 0.000 0.758 135 L CB -0.636 41.688 42.059 0.443 0.000 0.889 135 L HN 0.288 nan 8.230 nan 0.000 0.433 136 Y N -1.089 119.245 120.300 0.056 0.000 2.490 136 Y HA 0.084 4.637 4.550 0.006 0.000 0.281 136 Y C 1.328 177.256 175.900 0.047 0.000 1.174 136 Y CA -0.994 57.135 58.100 0.049 0.000 1.295 136 Y CB 0.130 38.620 38.460 0.051 0.000 1.062 136 Y HN 0.072 nan 8.280 nan 0.000 0.522 137 S N 1.467 117.287 115.700 0.199 0.000 2.584 137 S HA 0.063 4.537 4.470 0.006 0.000 0.273 137 S C 0.117 174.775 174.600 0.096 0.000 1.311 137 S CA -0.959 57.320 58.200 0.131 0.000 1.034 137 S CB 0.398 63.658 63.200 0.100 0.000 0.939 137 S HN 0.441 nan 8.310 nan 0.000 0.513 138 N N 2.189 120.945 118.700 0.093 0.000 2.347 138 N HA 0.260 5.003 4.740 0.006 0.000 0.253 138 N C -2.340 173.217 175.510 0.077 0.000 1.274 138 N CA -1.521 51.577 53.050 0.081 0.000 0.941 138 N CB -0.706 37.836 38.487 0.092 0.000 1.200 138 N HN 0.084 nan 8.380 nan 0.000 0.514 139 P HA -0.205 nan 4.420 nan 0.000 0.216 139 P C 1.050 178.394 177.300 0.074 0.000 1.157 139 P CA 1.483 64.619 63.100 0.060 0.000 0.880 139 P CB -0.200 31.535 31.700 0.058 0.000 0.791 140 Y N 1.052 121.347 120.300 -0.009 0.000 2.145 140 Y HA -0.214 4.340 4.550 0.007 0.000 0.286 140 Y C 2.097 177.985 175.900 -0.021 0.000 1.145 140 Y CA 1.709 59.799 58.100 -0.017 0.000 1.148 140 Y CB -0.801 37.656 38.460 -0.005 0.000 0.981 140 Y HN 0.010 nan 8.280 nan 0.000 0.507 141 E N -0.196 119.995 120.200 -0.016 0.000 2.077 141 E HA -0.214 4.140 4.350 0.006 0.000 0.193 141 E C 2.280 178.809 176.600 -0.118 0.000 0.989 141 E CA 1.255 57.602 56.400 -0.088 0.000 0.800 141 E CB -0.191 29.547 29.700 0.062 0.000 0.746 141 E HN 0.490 nan 8.360 nan 0.000 0.452 142 R N 0.526 120.990 120.500 -0.060 0.000 2.096 142 R HA -0.077 4.266 4.340 0.006 0.000 0.235 142 R C 2.385 178.603 176.300 -0.137 0.000 1.127 142 R CA 1.060 57.123 56.100 -0.061 0.000 0.968 142 R CB -0.367 29.922 30.300 -0.017 0.000 0.861 142 R HN 0.119 nan 8.270 nan 0.000 0.440 143 A N 2.005 124.721 122.820 -0.174 0.000 1.877 143 A HA -0.181 4.142 4.320 0.006 0.000 0.216 143 A C 1.834 179.207 177.584 -0.352 0.000 1.186 143 A CA 1.436 53.343 52.037 -0.217 0.000 0.620 143 A CB -0.421 18.468 19.000 -0.185 0.000 0.822 143 A HN 0.260 nan 8.150 nan 0.000 0.443 144 N N 0.193 118.605 118.700 -0.480 0.000 2.120 144 N HA -0.096 4.648 4.740 0.006 0.000 0.188 144 N C 1.714 176.750 175.510 -0.791 0.000 1.024 144 N CA 1.386 53.996 53.050 -0.733 0.000 0.852 144 N CB -0.521 37.562 38.487 -0.674 0.000 1.003 144 N HN 0.498 nan 8.380 nan 0.000 0.424 145 L N 0.815 121.818 121.223 -0.366 0.000 2.046 145 L HA -0.117 4.226 4.340 0.006 0.000 0.208 145 L C 2.315 179.002 176.870 -0.305 0.000 1.077 145 L CA 0.838 55.560 54.840 -0.196 0.000 0.747 145 L CB -0.446 41.596 42.059 -0.027 0.000 0.896 145 L HN 0.114 nan 8.230 nan 0.000 0.432 146 L N -0.642 120.423 121.223 -0.263 0.000 2.083 146 L HA -0.226 4.118 4.340 0.006 0.000 0.209 146 L C 2.844 179.565 176.870 -0.248 0.000 1.083 146 L CA 1.174 55.880 54.840 -0.224 0.000 0.752 146 L CB -0.473 41.488 42.059 -0.163 0.000 0.899 146 L HN 0.271 nan 8.230 nan 0.000 0.433 147 R N 0.149 120.447 120.500 -0.336 0.000 2.066 147 R HA -0.160 4.184 4.340 0.006 0.000 0.232 147 R C 2.379 178.574 176.300 -0.175 0.000 1.131 147 R CA 1.560 57.487 56.100 -0.288 0.000 0.955 147 R CB -0.323 29.738 30.300 -0.398 0.000 0.851 147 R HN 0.230 nan 8.270 nan 0.000 0.432 148 F N 0.375 120.196 119.950 -0.215 0.000 2.134 148 F HA -0.207 4.323 4.527 0.005 0.000 0.299 148 F C 2.523 178.063 175.800 -0.434 0.000 1.097 148 F CA 0.797 58.644 58.000 -0.255 0.000 1.264 148 F CB -0.163 38.698 39.000 -0.232 0.000 1.001 148 F HN 0.033 nan 8.300 nan 0.000 0.479 149 M N -0.483 118.828 119.600 -0.482 0.000 2.159 149 M HA -0.233 4.251 4.480 0.006 0.000 0.263 149 M C 2.214 178.473 176.300 -0.067 0.000 1.063 149 M CA 1.629 56.582 55.300 -0.578 0.000 1.110 149 M CB -0.421 31.869 32.600 -0.517 0.000 1.374 149 M HN 0.196 nan 8.290 nan 0.000 0.411 150 M N -0.361 119.207 119.600 -0.052 0.000 2.117 150 M HA -0.207 4.276 4.480 0.006 0.000 0.262 150 M C 2.207 178.576 176.300 0.115 0.000 1.065 150 M CA 1.484 56.817 55.300 0.055 0.000 1.114 150 M CB -0.389 32.209 32.600 -0.003 0.000 1.361 150 M HN 0.030 nan 8.290 nan 0.000 0.408 151 K N 0.936 121.372 120.400 0.061 0.000 2.025 151 K HA -0.017 4.307 4.320 0.006 0.000 0.207 151 K C 1.853 178.498 176.600 0.075 0.000 1.049 151 K CA 1.769 58.090 56.287 0.057 0.000 0.933 151 K CB -0.568 31.975 32.500 0.071 0.000 0.714 151 K HN 0.215 nan 8.250 nan 0.000 0.438 152 A N 1.102 123.984 122.820 0.103 0.000 1.917 152 A HA -0.220 4.103 4.320 0.006 0.000 0.219 152 A C 2.242 180.023 177.584 0.330 0.000 1.182 152 A CA 1.751 53.895 52.037 0.180 0.000 0.633 152 A CB -1.352 17.703 19.000 0.093 0.000 0.819 152 A HN 0.753 nan 8.150 nan 0.000 0.448 153 W N 0.695 122.130 121.300 0.224 0.000 2.358 153 W HA -0.177 4.483 4.660 0.001 0.000 0.303 153 W C 1.613 178.135 176.519 0.006 0.000 1.208 153 W CA 1.810 59.214 57.345 0.099 0.000 1.274 153 W CB -0.133 29.276 29.460 -0.085 0.000 1.138 153 W HN 0.177 nan 8.180 nan 0.000 0.515 154 K N 0.996 121.220 120.400 -0.293 0.000 2.026 154 K HA -0.162 4.162 4.320 0.006 0.000 0.208 154 K C 2.128 178.465 176.600 -0.439 0.000 1.048 154 K CA 1.585 57.607 56.287 -0.441 0.000 0.929 154 K CB -1.195 31.186 32.500 -0.199 0.000 0.713 154 K HN 0.360 nan 8.250 nan 0.000 0.439 155 L N 0.478 121.539 121.223 -0.270 0.000 2.046 155 L HA -0.171 4.172 4.340 0.006 0.000 0.208 155 L C 2.487 179.199 176.870 -0.263 0.000 1.077 155 L CA 0.843 55.515 54.840 -0.281 0.000 0.747 155 L CB -0.603 41.412 42.059 -0.073 0.000 0.896 155 L HN -0.107 nan 8.230 nan 0.000 0.432 156 V N 0.024 119.838 119.914 -0.167 0.000 2.343 156 V HA -0.294 3.829 4.120 0.006 0.000 0.247 156 V C 2.527 178.435 176.094 -0.310 0.000 1.051 156 V CA 2.096 64.331 62.300 -0.109 0.000 1.036 156 V CB -0.417 31.463 31.823 0.096 0.000 0.654 156 V HN 0.540 nan 8.190 nan 0.000 0.451 157 E N 0.211 119.970 120.200 -0.735 0.000 2.106 157 E HA -0.293 4.060 4.350 0.006 0.000 0.192 157 E C 2.183 178.547 176.600 -0.395 0.000 0.984 157 E CA 1.498 57.425 56.400 -0.789 0.000 0.806 157 E CB -0.016 28.846 29.700 -1.397 0.000 0.750 157 E HN 0.447 nan 8.360 nan 0.000 0.458 158 K N 0.389 120.544 120.400 -0.408 0.000 1.984 158 K HA -0.145 4.179 4.320 0.006 0.000 0.209 158 K C 1.352 177.903 176.600 -0.081 0.000 1.046 158 K CA 1.685 57.789 56.287 -0.304 0.000 0.934 158 K CB -0.618 31.570 32.500 -0.519 0.000 0.717 158 K HN 0.318 nan 8.250 nan 0.000 0.438 159 Y N 1.446 121.705 120.300 -0.069 0.000 2.465 159 Y HA 0.114 4.668 4.550 0.006 0.000 0.311 159 Y C -0.274 175.623 175.900 -0.005 0.000 1.204 159 Y CA -0.471 57.616 58.100 -0.022 0.000 1.272 159 Y CB -0.045 38.413 38.460 -0.004 0.000 1.083 159 Y HN 0.035 nan 8.280 nan 0.000 0.508 160 K N 0.193 120.659 120.400 0.110 0.000 3.071 160 K HA -0.193 4.131 4.320 0.006 0.000 0.262 160 K C -0.563 176.126 176.600 0.148 0.000 0.977 160 K CA 0.071 56.424 56.287 0.110 0.000 0.721 160 K CB -1.739 30.838 32.500 0.129 0.000 1.293 160 K HN 0.079 nan 8.250 nan 0.000 0.475 161 V N 1.057 121.043 119.914 0.121 0.000 2.614 161 V HA 0.065 4.189 4.120 0.006 0.000 0.291 161 V C 1.115 177.300 176.094 0.153 0.000 1.049 161 V CA -0.217 62.168 62.300 0.142 0.000 1.038 161 V CB 1.056 32.956 31.823 0.128 0.000 0.980 161 V HN 0.270 nan 8.190 nan 0.000 0.481 162 R N 4.671 125.312 120.500 0.235 0.000 2.522 162 R HA 0.303 4.647 4.340 0.006 0.000 0.284 162 R C 0.272 176.678 176.300 0.177 0.000 1.032 162 R CA 0.054 56.360 56.100 0.344 0.000 1.049 162 R CB 0.311 30.873 30.300 0.435 0.000 0.956 162 R HN 0.757 nan 8.270 nan 0.000 0.422 163 R N 2.900 123.390 120.500 -0.016 0.000 2.799 163 R HA 0.462 4.805 4.340 0.006 0.000 0.270 163 R C -1.573 174.803 176.300 0.127 0.000 1.010 163 R CA -0.904 55.224 56.100 0.047 0.000 0.916 163 R CB 1.090 31.454 30.300 0.106 0.000 1.228 163 R HN 0.518 nan 8.270 nan 0.000 0.469 164 F N -0.823 119.221 119.950 0.155 0.000 2.665 164 F HA 0.593 5.123 4.527 0.005 0.000 0.308 164 F C -1.778 174.112 175.800 0.149 0.000 1.112 164 F CA -1.300 56.771 58.000 0.118 0.000 0.972 164 F CB 1.162 40.242 39.000 0.133 0.000 1.295 164 F HN 0.319 nan 8.300 nan 0.000 0.440 165 L N 2.316 123.710 121.223 0.285 0.000 2.325 165 L HA 0.806 5.150 4.340 0.006 0.000 0.279 165 L C 0.121 177.184 176.870 0.321 0.000 1.054 165 L CA -0.537 54.427 54.840 0.206 0.000 0.804 165 L CB 1.853 43.953 42.059 0.069 0.000 1.200 165 L HN 0.986 nan 8.230 nan 0.000 0.436 166 T N -1.105 113.601 114.554 0.254 0.000 2.853 166 T HA 0.214 4.568 4.350 0.006 0.000 0.311 166 T C 0.601 175.368 174.700 0.112 0.000 1.307 166 T CA 0.036 62.248 62.100 0.186 0.000 1.019 166 T CB 1.660 70.688 68.868 0.268 0.000 1.264 166 T HN 0.664 nan 8.240 nan 0.000 0.497 167 S N 1.319 117.048 115.700 0.048 0.000 2.470 167 S HA 0.125 4.598 4.470 0.006 0.000 0.225 167 S C 1.103 175.726 174.600 0.039 0.000 1.006 167 S CA 0.892 59.125 58.200 0.055 0.000 0.934 167 S CB -0.439 62.788 63.200 0.045 0.000 0.778 167 S HN 1.218 nan 8.310 nan 0.000 0.517 168 S N 1.249 116.964 115.700 0.024 0.000 3.521 168 S HA -0.154 4.319 4.470 0.006 0.000 0.362 168 S C 0.456 175.049 174.600 -0.012 0.000 1.044 168 S CA 0.373 58.578 58.200 0.008 0.000 1.091 168 S CB -2.345 60.857 63.200 0.003 0.000 0.908 168 S HN 1.244 nan 8.310 nan 0.000 0.473 169 A N 0.373 123.188 122.820 -0.008 0.000 2.546 169 A HA 0.242 4.566 4.320 0.006 0.000 0.243 169 A C 1.021 178.596 177.584 -0.014 0.000 1.063 169 A CA 0.355 52.394 52.037 0.003 0.000 0.757 169 A CB 0.170 19.173 19.000 0.005 0.000 0.991 169 A HN 0.655 nan 8.150 nan 0.000 0.503 170 Q N 0.290 120.092 119.800 0.003 0.000 2.189 170 Q HA 0.212 4.556 4.340 0.006 0.000 0.223 170 Q C 0.010 176.033 176.000 0.038 0.000 0.828 170 Q CA 0.183 55.986 55.803 0.000 0.000 0.967 170 Q CB 0.915 29.645 28.738 -0.014 0.000 1.139 170 Q HN 0.894 nan 8.270 nan 0.000 0.497 171 E N 0.129 120.366 120.200 0.063 0.000 2.390 171 E HA 0.110 4.464 4.350 0.006 0.000 0.280 171 E C -0.253 176.354 176.600 0.013 0.000 0.992 171 E CA -0.297 56.151 56.400 0.080 0.000 0.790 171 E CB 1.403 31.229 29.700 0.211 0.000 1.248 171 E HN -0.101 nan 8.360 nan 0.000 0.447 172 K N 2.051 122.372 120.400 -0.133 0.000 2.059 172 K HA -0.173 4.150 4.320 0.006 0.000 0.212 172 K C 0.972 177.388 176.600 -0.307 0.000 1.050 172 K CA 2.100 58.184 56.287 -0.338 0.000 0.927 172 K CB -0.144 31.976 32.500 -0.634 0.000 0.714 172 K HN 0.598 nan 8.250 nan 0.000 0.447 173 W N 1.534 122.885 121.300 0.084 0.000 2.611 173 W HA -0.093 4.571 4.660 0.005 0.000 0.251 173 W C 1.382 177.991 176.519 0.150 0.000 1.265 173 W CA 0.188 57.599 57.345 0.111 0.000 1.295 173 W CB 0.094 29.609 29.460 0.091 0.000 1.129 173 W HN 0.176 nan 8.180 nan 0.000 0.630 174 D N -0.410 120.162 120.400 0.287 0.000 2.333 174 D HA -0.003 4.640 4.640 0.006 0.000 0.208 174 D C 0.821 177.243 176.300 0.203 0.000 0.984 174 D CA 0.532 54.684 54.000 0.254 0.000 0.873 174 D CB -0.246 40.664 40.800 0.184 0.000 0.935 174 D HN -0.132 nan 8.370 nan 0.000 0.521 175 V N 1.986 122.011 119.914 0.184 0.000 2.811 175 V HA 0.167 4.291 4.120 0.006 0.000 0.302 175 V C 0.685 177.029 176.094 0.417 0.000 1.063 175 V CA -0.052 62.390 62.300 0.236 0.000 1.088 175 V CB 1.075 32.997 31.823 0.164 0.000 0.982 175 V HN -0.001 nan 8.190 nan 0.000 0.485 176 R N 1.747 122.505 120.500 0.430 0.000 2.744 176 R HA 0.362 4.705 4.340 0.006 0.000 0.279 176 R C -0.972 175.504 176.300 0.294 0.000 0.977 176 R CA -0.966 55.335 56.100 0.336 0.000 0.906 176 R CB 1.779 32.191 30.300 0.188 0.000 1.197 176 R HN 0.694 nan 8.270 nan 0.000 0.463 177 Y N 3.122 123.195 120.300 -0.380 0.000 2.578 177 Y HA 0.014 4.567 4.550 0.005 0.000 0.339 177 Y C -1.284 174.367 175.900 -0.415 0.000 1.231 177 Y CA -0.559 57.112 58.100 -0.714 0.000 1.461 177 Y CB 0.567 38.409 38.460 -1.029 0.000 1.323 177 Y HN 0.445 nan 8.280 nan 0.000 0.590 178 P HA -0.267 nan 4.420 nan 0.000 0.214 178 P C 1.307 178.245 177.300 -0.604 0.000 1.169 178 P CA 2.223 64.671 63.100 -1.088 0.000 0.908 178 P CB 0.151 30.748 31.700 -1.838 0.000 0.791 179 R N -0.232 120.054 120.500 -0.356 0.000 2.152 179 R HA -0.111 4.233 4.340 0.006 0.000 0.232 179 R C 1.692 177.934 176.300 -0.097 0.000 1.117 179 R CA 1.624 57.636 56.100 -0.147 0.000 0.981 179 R CB -1.289 29.017 30.300 0.011 0.000 0.870 179 R HN 0.183 nan 8.270 nan 0.000 0.451 180 D N -0.500 119.862 120.400 -0.063 0.000 2.162 180 D HA -0.116 4.527 4.640 0.006 0.000 0.205 180 D C 1.712 177.982 176.300 -0.051 0.000 0.964 180 D CA 0.799 54.765 54.000 -0.056 0.000 0.847 180 D CB -0.189 40.583 40.800 -0.045 0.000 0.988 180 D HN 0.152 nan 8.370 nan 0.000 0.480 181 L N 1.420 122.618 121.223 -0.042 0.000 2.127 181 L HA -0.111 4.232 4.340 0.006 0.000 0.211 181 L C 2.076 178.912 176.870 -0.057 0.000 1.089 181 L CA 1.147 55.983 54.840 -0.006 0.000 0.757 181 L CB -0.477 41.623 42.059 0.069 0.000 0.899 181 L HN -0.030 nan 8.230 nan 0.000 0.434 182 I N -0.701 119.804 120.570 -0.109 0.000 2.361 182 I HA -0.307 3.867 4.170 0.006 0.000 0.251 182 I C 2.517 178.558 176.117 -0.126 0.000 1.133 182 I CA 1.367 62.590 61.300 -0.128 0.000 1.413 182 I CB -0.401 37.513 38.000 -0.143 0.000 1.073 182 I HN 0.499 nan 8.210 nan 0.000 0.424 183 S N 1.056 116.696 115.700 -0.101 0.000 2.419 183 S HA -0.197 4.276 4.470 0.006 0.000 0.233 183 S C 1.983 176.517 174.600 -0.110 0.000 1.016 183 S CA 0.936 59.077 58.200 -0.098 0.000 0.974 183 S CB -0.662 62.495 63.200 -0.072 0.000 0.786 183 S HN 0.417 nan 8.310 nan 0.000 0.492 184 L N 2.619 123.783 121.223 -0.099 0.000 2.046 184 L HA 0.194 4.537 4.340 0.006 0.000 0.208 184 L C 2.415 179.172 176.870 -0.188 0.000 1.077 184 L CA 2.098 56.877 54.840 -0.101 0.000 0.747 184 L CB -1.424 40.606 42.059 -0.049 0.000 0.896 184 L HN 0.340 nan 8.230 nan 0.000 0.432 185 G N -0.975 107.676 108.800 -0.248 0.000 2.402 185 G HA2 -0.166 3.798 3.960 0.006 0.000 0.216 185 G HA3 -0.166 3.798 3.960 0.006 0.000 0.216 185 G C 1.501 176.134 174.900 -0.443 0.000 1.162 185 G CA 1.021 45.864 45.100 -0.429 0.000 0.777 185 G HN 0.336 nan 8.290 nan 0.000 0.539 186 V N 0.672 120.408 119.914 -0.296 0.000 2.261 186 V HA -0.188 3.935 4.120 0.006 0.000 0.246 186 V C 3.037 179.002 176.094 -0.214 0.000 1.047 186 V CA 1.612 63.767 62.300 -0.242 0.000 1.015 186 V CB -0.641 31.089 31.823 -0.155 0.000 0.642 186 V HN 0.233 nan 8.190 nan 0.000 0.446 187 V N 1.137 120.948 119.914 -0.171 0.000 2.453 187 V HA -0.251 3.873 4.120 0.006 0.000 0.252 187 V C 2.065 178.070 176.094 -0.148 0.000 1.068 187 V CA 2.405 64.625 62.300 -0.134 0.000 1.070 187 V CB -0.770 30.991 31.823 -0.103 0.000 0.664 187 V HN 0.744 nan 8.190 nan 0.000 0.461 188 I N -2.397 118.047 120.570 -0.211 0.000 3.684 188 I HA 0.474 4.648 4.170 0.006 0.000 0.304 188 I C 1.391 177.392 176.117 -0.193 0.000 1.278 188 I CA 1.002 62.189 61.300 -0.188 0.000 1.272 188 I CB 0.032 37.916 38.000 -0.194 0.000 1.029 188 I HN 0.271 nan 8.210 nan 0.000 0.458 189 G N 0.954 109.591 108.800 -0.272 0.000 2.624 189 G HA2 -0.103 3.861 3.960 0.006 0.000 0.190 189 G HA3 -0.103 3.861 3.960 0.006 0.000 0.190 189 G C 0.194 174.915 174.900 -0.297 0.000 1.008 189 G CA -0.362 44.644 45.100 -0.156 0.000 0.731 189 G HN 0.233 nan 8.290 nan 0.000 0.478 190 M N 1.847 120.966 119.600 -0.801 0.000 2.243 190 M HA 0.349 4.833 4.480 0.006 0.000 0.341 190 M C 0.303 176.438 176.300 -0.275 0.000 1.130 190 M CA 0.132 55.007 55.300 -0.709 0.000 1.162 190 M CB 0.532 32.531 32.600 -1.001 0.000 1.497 190 M HN 0.047 nan 8.290 nan 0.000 0.456 191 E N 1.952 122.083 120.200 -0.115 0.000 2.349 191 E HA 0.152 4.506 4.350 0.006 0.000 0.265 191 E C 1.044 177.596 176.600 -0.080 0.000 1.064 191 E CA -0.095 56.273 56.400 -0.053 0.000 0.886 191 E CB 1.011 30.721 29.700 0.017 0.000 1.036 191 E HN 0.653 nan 8.360 nan 0.000 0.413 192 I N 2.326 122.860 120.570 -0.059 0.000 2.145 192 I HA -0.290 3.884 4.170 0.006 0.000 0.244 192 I C -0.782 175.322 176.117 -0.022 0.000 1.075 192 I CA 1.534 62.803 61.300 -0.052 0.000 1.332 192 I CB -1.252 36.730 38.000 -0.030 0.000 1.033 192 I HN 0.396 nan 8.210 nan 0.000 0.410 193 P HA -0.178 nan 4.420 nan 0.000 0.218 193 P C 1.420 178.755 177.300 0.058 0.000 1.148 193 P CA 1.420 64.545 63.100 0.041 0.000 0.822 193 P CB -0.019 31.710 31.700 0.047 0.000 0.784 194 Q N -0.962 118.858 119.800 0.034 0.000 2.137 194 Q HA -0.020 4.324 4.340 0.006 0.000 0.198 194 Q C 2.246 178.217 176.000 -0.049 0.000 0.960 194 Q CA 1.300 57.132 55.803 0.047 0.000 0.847 194 Q CB -0.677 28.099 28.738 0.064 0.000 0.915 194 Q HN 0.155 nan 8.270 nan 0.000 0.448 195 A N 1.965 124.701 122.820 -0.139 0.000 1.877 195 A HA -0.231 4.092 4.320 0.006 0.000 0.216 195 A C 1.957 179.518 177.584 -0.039 0.000 1.186 195 A CA 1.560 53.492 52.037 -0.175 0.000 0.620 195 A CB -0.340 18.542 19.000 -0.197 0.000 0.822 195 A HN 0.170 nan 8.150 nan 0.000 0.443 196 K N -0.362 120.054 120.400 0.028 0.000 2.063 196 K HA -0.108 4.215 4.320 0.006 0.000 0.208 196 K C 2.255 178.983 176.600 0.214 0.000 1.048 196 K CA 1.180 57.552 56.287 0.142 0.000 0.928 196 K CB -0.362 32.246 32.500 0.179 0.000 0.713 196 K HN 0.452 nan 8.250 nan 0.000 0.442 197 A N 1.540 124.476 122.820 0.192 0.000 1.972 197 A HA -0.165 4.159 4.320 0.006 0.000 0.219 197 A C 2.124 179.937 177.584 0.382 0.000 1.169 197 A CA 2.014 54.223 52.037 0.286 0.000 0.635 197 A CB -0.580 18.623 19.000 0.338 0.000 0.810 197 A HN 0.411 nan 8.150 nan 0.000 0.446 198 S N -0.033 115.805 115.700 0.231 0.000 2.515 198 S HA 0.019 4.493 4.470 0.006 0.000 0.231 198 S C 1.111 175.883 174.600 0.288 0.000 0.987 198 S CA 0.912 59.233 58.200 0.202 0.000 0.936 198 S CB -0.654 62.540 63.200 -0.009 0.000 0.766 198 S HN 0.966 nan 8.310 nan 0.000 0.528 199 I N -1.276 119.459 120.570 0.275 0.000 3.569 199 I HA 0.530 4.704 4.170 0.006 0.000 0.334 199 I C 0.487 176.838 176.117 0.391 0.000 1.570 199 I CA -0.157 61.329 61.300 0.311 0.000 1.082 199 I CB 0.523 38.674 38.000 0.252 0.000 1.323 199 I HN 0.303 nan 8.210 nan 0.000 0.489 200 S N 0.016 115.906 115.700 0.318 0.000 5.689 200 S HA 0.119 4.593 4.470 0.006 0.000 0.127 200 S C 1.305 175.997 174.600 0.153 0.000 1.086 200 S CA 0.272 58.610 58.200 0.229 0.000 1.406 200 S CB -0.159 63.153 63.200 0.187 0.000 2.070 200 S HN 0.307 nan 8.310 nan 0.000 0.631 201 M N 0.781 120.466 119.600 0.141 0.000 2.065 201 M HA -0.055 4.429 4.480 0.006 0.000 0.259 201 M C 1.992 178.292 176.300 0.000 0.000 1.071 201 M CA 2.095 57.417 55.300 0.037 0.000 1.109 201 M CB -0.403 32.192 32.600 -0.008 0.000 1.313 201 M HN 0.512 nan 8.290 nan 0.000 0.408 202 Y N -0.278 120.102 120.300 0.133 0.000 2.181 202 Y HA -0.132 4.420 4.550 0.004 0.000 0.288 202 Y C -0.619 175.364 175.900 0.138 0.000 1.146 202 Y CA 1.859 60.053 58.100 0.157 0.000 1.164 202 Y CB -2.108 36.482 38.460 0.217 0.000 0.982 202 Y HN 0.322 nan 8.280 nan 0.000 0.515 203 P HA -0.163 nan 4.420 nan 0.000 0.216 203 P C 1.367 178.709 177.300 0.070 0.000 1.150 203 P CA 1.820 64.981 63.100 0.101 0.000 0.837 203 P CB 0.040 31.781 31.700 0.068 0.000 0.786 204 E N -0.360 119.879 120.200 0.064 0.000 2.033 204 E HA -0.186 4.168 4.350 0.006 0.000 0.199 204 E C 2.029 178.646 176.600 0.028 0.000 1.011 204 E CA 1.232 57.651 56.400 0.031 0.000 0.815 204 E CB -0.953 28.751 29.700 0.008 0.000 0.755 204 E HN 0.195 nan 8.360 nan 0.000 0.451 205 I N 1.563 122.145 120.570 0.020 0.000 2.194 205 I HA -0.277 3.897 4.170 0.006 0.000 0.246 205 I C 2.504 178.660 176.117 0.066 0.000 1.093 205 I CA 1.117 62.432 61.300 0.025 0.000 1.355 205 I CB -1.186 36.817 38.000 0.005 0.000 1.046 205 I HN 0.100 nan 8.210 nan 0.000 0.413 206 I N 0.616 121.247 120.570 0.102 0.000 2.226 206 I HA -0.240 3.934 4.170 0.006 0.000 0.245 206 I C 2.485 178.649 176.117 0.079 0.000 1.100 206 I CA 1.488 62.858 61.300 0.117 0.000 1.374 206 I CB -1.070 37.011 38.000 0.135 0.000 1.057 206 I HN 0.240 nan 8.210 nan 0.000 0.413 207 L N 0.107 121.361 121.223 0.051 0.000 2.554 207 L HA -0.053 4.290 4.340 0.006 0.000 0.226 207 L C 2.290 179.174 176.870 0.024 0.000 1.137 207 L CA 0.150 55.009 54.840 0.031 0.000 0.863 207 L CB -0.479 41.592 42.059 0.019 0.000 0.985 207 L HN 0.132 nan 8.230 nan 0.000 0.451 208 K N 1.779 122.196 120.400 0.028 0.000 2.113 208 K HA -0.168 4.156 4.320 0.006 0.000 0.208 208 K C 1.296 177.907 176.600 0.018 0.000 1.047 208 K CA 0.932 57.230 56.287 0.019 0.000 0.928 208 K CB -0.016 32.496 32.500 0.019 0.000 0.716 208 K HN 0.377 nan 8.250 nan 0.000 0.446 209 R N 0.000 120.516 120.500 0.027 0.000 2.786 209 R HA 0.000 4.344 4.340 0.006 0.000 0.208 209 R CA 0.000 56.115 56.100 0.025 0.000 0.921 209 R CB 0.000 30.322 30.300 0.037 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535