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 1e1x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.231 55.300 -0.116 0.000 0.988 1 M CB 0.000 32.402 32.600 -0.330 0.000 1.302 2 E N 0.389 120.544 120.200 -0.075 0.000 2.347 2 E HA -0.071 4.282 4.350 0.004 0.000 0.196 2 E C 0.688 177.202 176.600 -0.143 0.000 1.008 2 E CA 1.398 57.747 56.400 -0.086 0.000 0.852 2 E CB -0.592 29.062 29.700 -0.075 0.000 0.783 2 E HN 0.615 nan 8.360 nan 0.000 0.505 3 N N -0.420 118.137 118.700 -0.238 0.000 2.512 3 N HA 0.062 4.804 4.740 0.004 0.000 0.183 3 N C -0.408 174.689 175.510 -0.689 0.000 1.073 3 N CA 0.463 53.237 53.050 -0.459 0.000 0.911 3 N CB -0.026 38.119 38.487 -0.569 0.000 0.964 3 N HN 0.059 nan 8.380 nan 0.000 0.447 4 F N -0.133 119.751 119.950 -0.110 0.000 2.575 4 F HA 0.428 4.958 4.527 0.004 0.000 0.330 4 F C 0.186 175.919 175.800 -0.111 0.000 1.056 4 F CA -1.057 56.878 58.000 -0.108 0.000 0.964 4 F CB 1.485 40.409 39.000 -0.126 0.000 1.258 4 F HN -0.284 nan 8.300 nan 0.000 0.484 5 Q N 1.920 121.801 119.800 0.136 0.000 2.347 5 Q HA 0.287 4.629 4.340 0.004 0.000 0.265 5 Q C -1.330 174.684 176.000 0.024 0.000 1.024 5 Q CA -0.729 55.095 55.803 0.036 0.000 0.731 5 Q CB 1.038 29.778 28.738 0.004 0.000 1.245 5 Q HN 0.444 nan 8.270 nan 0.000 0.472 6 K N 2.949 123.327 120.400 -0.037 0.000 2.383 6 K HA 0.087 4.410 4.320 0.004 0.000 0.286 6 K C 0.309 176.906 176.600 -0.006 0.000 1.051 6 K CA -0.131 56.117 56.287 -0.066 0.000 0.974 6 K CB 1.425 33.774 32.500 -0.251 0.000 0.968 6 K HN 0.440 nan 8.250 nan 0.000 0.475 7 V N 2.280 122.205 119.914 0.018 0.000 2.426 7 V HA -0.133 3.989 4.120 0.004 0.000 0.242 7 V C 0.453 176.581 176.094 0.056 0.000 1.036 7 V CA 1.184 63.493 62.300 0.017 0.000 1.044 7 V CB -0.425 31.383 31.823 -0.025 0.000 0.688 7 V HN 0.927 nan 8.190 nan 0.000 0.462 8 E N -1.019 119.245 120.200 0.106 0.000 2.388 8 E HA 0.354 4.706 4.350 0.004 0.000 0.281 8 E C -0.971 175.756 176.600 0.212 0.000 1.046 8 E CA -0.903 55.578 56.400 0.136 0.000 0.825 8 E CB 1.425 31.173 29.700 0.081 0.000 1.243 8 E HN 0.051 nan 8.360 nan 0.000 0.438 9 K N 2.482 122.971 120.400 0.148 0.000 2.278 9 K HA 0.203 4.526 4.320 0.004 0.000 0.289 9 K C 0.369 176.927 176.600 -0.070 0.000 1.080 9 K CA -0.085 56.151 56.287 -0.084 0.000 0.934 9 K CB 0.120 32.570 32.500 -0.083 0.000 1.093 9 K HN 0.594 nan 8.250 nan 0.000 0.459 10 I N 2.328 122.858 120.570 -0.066 0.000 2.179 10 I HA -0.115 4.058 4.170 0.004 0.000 0.242 10 I C 1.357 177.442 176.117 -0.053 0.000 1.088 10 I CA 1.347 62.640 61.300 -0.012 0.000 1.357 10 I CB -0.123 37.895 38.000 0.029 0.000 1.051 10 I HN 0.848 nan 8.210 nan 0.000 0.409 11 G N -0.275 108.462 108.800 -0.104 0.000 2.348 11 G HA2 0.308 4.270 3.960 0.004 0.000 0.296 11 G HA3 0.308 4.270 3.960 0.004 0.000 0.296 11 G C -1.628 173.215 174.900 -0.096 0.000 1.258 11 G CA -0.666 44.387 45.100 -0.079 0.000 0.868 11 G HN 0.119 nan 8.290 nan 0.000 0.488 12 E N -0.178 119.994 120.200 -0.047 0.000 2.155 12 E HA 0.537 4.889 4.350 0.004 0.000 0.264 12 E C 0.345 176.908 176.600 -0.062 0.000 0.886 12 E CA -0.547 55.849 56.400 -0.007 0.000 0.752 12 E CB 1.939 31.718 29.700 0.131 0.000 1.133 12 E HN 0.708 nan 8.360 nan 0.000 0.414 13 G N 1.080 109.812 108.800 -0.113 0.000 2.532 13 G HA2 0.094 4.057 3.960 0.004 0.000 0.291 13 G HA3 0.094 4.057 3.960 0.004 0.000 0.291 13 G C 0.848 175.643 174.900 -0.175 0.000 1.349 13 G CA -0.349 44.675 45.100 -0.127 0.000 1.038 13 G HN 0.426 nan 8.290 nan 0.000 0.518 14 T N -0.594 113.786 114.554 -0.289 0.000 2.720 14 T HA -0.174 4.179 4.350 0.004 0.000 0.268 14 T C 1.814 176.151 174.700 -0.605 0.000 1.037 14 T CA 1.885 63.683 62.100 -0.502 0.000 1.144 14 T CB -0.364 68.030 68.868 -0.792 0.000 0.864 14 T HN 0.458 nan 8.240 nan 0.000 0.444 15 Y N 0.952 121.190 120.300 -0.104 0.000 2.500 15 Y HA 0.460 5.013 4.550 0.004 0.000 0.270 15 Y C 1.557 177.307 175.900 -0.250 0.000 1.134 15 Y CA -0.170 57.824 58.100 -0.176 0.000 1.293 15 Y CB 0.588 38.905 38.460 -0.238 0.000 1.063 15 Y HN 0.404 nan 8.280 nan 0.000 0.534 16 G N -0.607 108.058 108.800 -0.226 0.000 2.333 16 G HA2 0.176 4.139 3.960 0.004 0.000 0.288 16 G HA3 0.176 4.139 3.960 0.004 0.000 0.288 16 G C -1.750 172.662 174.900 -0.812 0.000 1.286 16 G CA -0.752 43.930 45.100 -0.696 0.000 0.865 16 G HN -0.128 nan 8.290 nan 0.000 0.506 17 V N -0.029 119.127 119.914 -1.265 0.000 2.655 17 V HA 0.504 4.626 4.120 0.004 0.000 0.300 17 V C 0.213 176.043 176.094 -0.440 0.000 1.044 17 V CA -0.054 61.812 62.300 -0.724 0.000 1.095 17 V CB 0.930 32.372 31.823 -0.635 0.000 0.952 17 V HN 0.814 nan 8.190 nan 0.000 0.485 18 V N 7.794 127.491 119.914 -0.361 0.000 2.483 18 V HA 0.520 4.642 4.120 0.004 0.000 0.295 18 V C -0.751 175.191 176.094 -0.253 0.000 1.035 18 V CA -0.513 61.676 62.300 -0.185 0.000 0.896 18 V CB 1.466 33.232 31.823 -0.096 0.000 0.986 18 V HN 0.855 nan 8.190 nan 0.000 0.447 19 Y N 2.058 122.367 120.300 0.015 0.000 2.536 19 Y HA 0.494 5.045 4.550 0.003 0.000 0.347 19 Y C 0.202 176.124 175.900 0.036 0.000 1.000 19 Y CA -0.882 57.229 58.100 0.017 0.000 1.051 19 Y CB 1.973 40.427 38.460 -0.011 0.000 1.259 19 Y HN 0.471 nan 8.280 nan 0.000 0.468 20 K N 1.978 122.505 120.400 0.212 0.000 2.227 20 K HA 0.803 5.126 4.320 0.004 0.000 0.280 20 K C -1.204 175.396 176.600 0.001 0.000 1.041 20 K CA -0.210 56.114 56.287 0.062 0.000 0.905 20 K CB 0.537 33.012 32.500 -0.042 0.000 1.068 20 K HN 0.787 nan 8.250 nan 0.000 0.470 21 A N 4.034 126.812 122.820 -0.071 0.000 2.527 21 A HA 0.588 4.910 4.320 0.004 0.000 0.293 21 A C -1.433 176.159 177.584 0.015 0.000 1.117 21 A CA -0.946 51.070 52.037 -0.034 0.000 0.723 21 A CB 1.504 20.432 19.000 -0.121 0.000 1.313 21 A HN 0.843 nan 8.150 nan 0.000 0.411 22 R N 1.556 122.124 120.500 0.114 0.000 2.480 22 R HA 0.296 4.639 4.340 0.004 0.000 0.306 22 R C -1.068 175.336 176.300 0.173 0.000 0.958 22 R CA -0.632 55.529 56.100 0.103 0.000 0.861 22 R CB 1.047 31.354 30.300 0.010 0.000 1.171 22 R HN 0.809 nan 8.270 nan 0.000 0.445 23 N N 3.692 122.467 118.700 0.125 0.000 2.452 23 N HA -0.048 4.694 4.740 0.004 0.000 0.266 23 N C 0.354 175.775 175.510 -0.148 0.000 1.209 23 N CA 0.470 53.439 53.050 -0.135 0.000 0.929 23 N CB 1.366 39.788 38.487 -0.108 0.000 1.063 23 N HN 0.709 nan 8.380 nan 0.000 0.472 24 K N 2.695 122.956 120.400 -0.231 0.000 2.211 24 K HA -0.162 4.160 4.320 0.004 0.000 0.204 24 K C 1.541 178.067 176.600 -0.123 0.000 1.047 24 K CA 1.122 57.316 56.287 -0.154 0.000 0.935 24 K CB 0.115 32.508 32.500 -0.179 0.000 0.728 24 K HN 0.532 nan 8.250 nan 0.000 0.452 25 L N -0.584 120.557 121.223 -0.137 0.000 2.262 25 L HA -0.007 4.336 4.340 0.004 0.000 0.197 25 L C 2.142 178.970 176.870 -0.069 0.000 1.073 25 L CA 1.827 56.608 54.840 -0.097 0.000 0.800 25 L CB -0.402 41.593 42.059 -0.106 0.000 0.987 25 L HN 0.223 nan 8.230 nan 0.000 0.470 26 T N -3.896 110.616 114.554 -0.070 0.000 3.054 26 T HA 0.249 4.602 4.350 0.004 0.000 0.259 26 T C 1.569 176.252 174.700 -0.027 0.000 1.092 26 T CA 0.529 62.605 62.100 -0.040 0.000 1.121 26 T CB -0.179 68.671 68.868 -0.030 0.000 0.912 26 T HN 0.668 nan 8.240 nan 0.000 0.489 27 G N 1.268 110.048 108.800 -0.033 0.000 2.179 27 G HA2 -0.281 3.682 3.960 0.004 0.000 0.260 27 G HA3 -0.281 3.682 3.960 0.004 0.000 0.260 27 G C -0.144 174.756 174.900 -0.000 0.000 0.977 27 G CA 0.308 45.397 45.100 -0.019 0.000 0.641 27 G HN 0.847 nan 8.290 nan 0.000 0.533 28 E N 0.078 120.286 120.200 0.015 0.000 2.413 28 E HA 0.350 4.703 4.350 0.004 0.000 0.263 28 E C 0.120 176.747 176.600 0.044 0.000 1.015 28 E CA -0.211 56.212 56.400 0.038 0.000 0.916 28 E CB 0.640 30.374 29.700 0.057 0.000 0.947 28 E HN 0.121 nan 8.360 nan 0.000 0.440 29 V N 5.528 125.449 119.914 0.012 0.000 2.427 29 V HA 0.323 4.445 4.120 0.004 0.000 0.286 29 V C 0.008 176.093 176.094 -0.015 0.000 1.034 29 V CA -0.337 61.914 62.300 -0.082 0.000 0.893 29 V CB 1.201 32.881 31.823 -0.238 0.000 0.982 29 V HN 0.540 nan 8.190 nan 0.000 0.452 30 V N 2.395 122.298 119.914 -0.019 0.000 3.130 30 V HA 1.027 5.149 4.120 0.004 0.000 0.310 30 V C -0.244 175.935 176.094 0.142 0.000 1.158 30 V CA -1.047 61.319 62.300 0.112 0.000 1.029 30 V CB 1.972 33.850 31.823 0.092 0.000 1.057 30 V HN 0.987 nan 8.190 nan 0.000 0.436 31 A N 2.584 125.570 122.820 0.277 0.000 2.304 31 A HA 0.883 5.205 4.320 0.004 0.000 0.323 31 A C -0.714 176.972 177.584 0.171 0.000 1.195 31 A CA -0.676 51.534 52.037 0.288 0.000 0.826 31 A CB 0.757 19.926 19.000 0.282 0.000 1.184 31 A HN 0.955 nan 8.150 nan 0.000 0.496 32 L N 2.611 123.905 121.223 0.119 0.000 2.333 32 L HA 0.436 4.779 4.340 0.004 0.000 0.280 32 L C -0.227 176.754 176.870 0.186 0.000 1.004 32 L CA -0.476 54.407 54.840 0.072 0.000 0.820 32 L CB 1.976 43.984 42.059 -0.085 0.000 1.247 32 L HN 0.688 nan 8.230 nan 0.000 0.416 33 K N 3.589 124.110 120.400 0.202 0.000 2.265 33 K HA 0.343 4.665 4.320 0.004 0.000 0.267 33 K C -0.642 176.012 176.600 0.090 0.000 0.994 33 K CA -0.723 55.653 56.287 0.149 0.000 0.860 33 K CB 2.434 35.062 32.500 0.213 0.000 1.099 33 K HN 0.377 nan 8.250 nan 0.000 0.448 34 K N 3.789 124.202 120.400 0.023 0.000 2.276 34 K HA 0.218 4.540 4.320 0.004 0.000 0.283 34 K C -0.213 176.236 176.600 -0.252 0.000 1.044 34 K CA -0.484 55.709 56.287 -0.155 0.000 0.944 34 K CB 0.540 33.005 32.500 -0.059 0.000 1.012 34 K HN 0.341 nan 8.250 nan 0.000 0.472 45 P HA 0.118 nan 4.420 nan 0.000 0.266 45 P C 1.166 178.485 177.300 0.032 0.000 1.195 45 P CA 0.640 63.767 63.100 0.044 0.000 0.768 45 P CB 0.935 32.658 31.700 0.039 0.000 0.838 46 S N 1.118 116.840 115.700 0.036 0.000 2.370 46 S HA -0.214 4.259 4.470 0.004 0.000 0.226 46 S C 1.963 176.565 174.600 0.002 0.000 1.033 46 S CA 1.959 60.176 58.200 0.028 0.000 1.011 46 S CB -1.486 61.733 63.200 0.032 0.000 0.852 46 S HN 0.640 nan 8.310 nan 0.000 0.457 47 T N 1.605 116.157 114.554 -0.002 0.000 2.699 47 T HA -0.115 4.237 4.350 0.004 0.000 0.268 47 T C 1.897 176.566 174.700 -0.053 0.000 1.036 47 T CA 2.059 64.147 62.100 -0.020 0.000 1.147 47 T CB -0.989 67.871 68.868 -0.014 0.000 0.862 47 T HN 0.681 nan 8.240 nan 0.000 0.446 48 A N 0.964 123.748 122.820 -0.060 0.000 1.968 48 A HA 0.119 4.442 4.320 0.004 0.000 0.217 48 A C 2.309 179.801 177.584 -0.153 0.000 1.169 48 A CA 1.050 53.007 52.037 -0.132 0.000 0.638 48 A CB -0.452 18.526 19.000 -0.036 0.000 0.812 48 A HN 0.559 nan 8.150 nan 0.000 0.446 49 I N 0.250 120.769 120.570 -0.085 0.000 2.202 49 I HA -0.204 3.968 4.170 0.004 0.000 0.242 49 I C 2.588 178.665 176.117 -0.067 0.000 1.091 49 I CA 1.314 62.566 61.300 -0.080 0.000 1.368 49 I CB -1.246 36.729 38.000 -0.042 0.000 1.058 49 I HN 0.408 nan 8.210 nan 0.000 0.410 50 R N 0.716 121.187 120.500 -0.049 0.000 2.080 50 R HA -0.234 4.108 4.340 0.004 0.000 0.236 50 R C 2.130 178.391 176.300 -0.064 0.000 1.137 50 R CA 1.641 57.716 56.100 -0.041 0.000 0.943 50 R CB -0.705 29.579 30.300 -0.027 0.000 0.846 50 R HN 0.293 nan 8.270 nan 0.000 0.431 51 E N 1.342 121.487 120.200 -0.092 0.000 2.049 51 E HA -0.174 4.178 4.350 0.004 0.000 0.198 51 E C 1.985 178.503 176.600 -0.136 0.000 1.007 51 E CA 1.330 57.662 56.400 -0.113 0.000 0.809 51 E CB -0.123 29.482 29.700 -0.158 0.000 0.749 51 E HN 0.150 nan 8.360 nan 0.000 0.450 52 I N 0.647 121.099 120.570 -0.197 0.000 2.208 52 I HA -0.250 3.923 4.170 0.004 0.000 0.245 52 I C 2.286 178.340 176.117 -0.104 0.000 1.097 52 I CA 1.419 62.606 61.300 -0.188 0.000 1.363 52 I CB -1.330 36.545 38.000 -0.209 0.000 1.051 52 I HN 0.100 nan 8.210 nan 0.000 0.413 53 S N 1.005 116.656 115.700 -0.081 0.000 2.400 53 S HA -0.111 4.362 4.470 0.004 0.000 0.232 53 S C 2.050 176.625 174.600 -0.041 0.000 1.025 53 S CA 1.044 59.214 58.200 -0.050 0.000 0.993 53 S CB -0.320 62.861 63.200 -0.031 0.000 0.808 53 S HN 0.411 nan 8.310 nan 0.000 0.478 54 L N 0.755 121.952 121.223 -0.043 0.000 2.275 54 L HA -0.002 4.340 4.340 0.004 0.000 0.215 54 L C 1.844 178.699 176.870 -0.026 0.000 1.119 54 L CA 0.737 55.559 54.840 -0.029 0.000 0.790 54 L CB -0.601 41.441 42.059 -0.027 0.000 0.919 54 L HN 0.295 nan 8.230 nan 0.000 0.443 55 L N -0.378 120.827 121.223 -0.030 0.000 2.376 55 L HA -0.116 4.227 4.340 0.004 0.000 0.219 55 L C 2.336 179.203 176.870 -0.004 0.000 1.133 55 L CA 0.784 55.622 54.840 -0.004 0.000 0.816 55 L CB -0.436 41.631 42.059 0.013 0.000 0.933 55 L HN 0.191 nan 8.230 nan 0.000 0.449 56 K N 0.394 120.778 120.400 -0.028 0.000 2.280 56 K HA -0.133 4.190 4.320 0.004 0.000 0.202 56 K C 1.403 177.996 176.600 -0.012 0.000 1.047 56 K CA 0.986 57.255 56.287 -0.030 0.000 0.942 56 K CB -0.013 32.464 32.500 -0.038 0.000 0.739 56 K HN 0.458 nan 8.250 nan 0.000 0.457 57 E N 0.571 120.766 120.200 -0.009 0.000 2.479 57 E HA -0.037 4.315 4.350 0.004 0.000 0.193 57 E C 0.062 176.666 176.600 0.007 0.000 1.049 57 E CA -0.004 56.394 56.400 -0.004 0.000 0.870 57 E CB 0.186 29.881 29.700 -0.009 0.000 0.944 57 E HN 0.059 nan 8.360 nan 0.000 0.492 58 L N 2.569 123.804 121.223 0.020 0.000 2.399 58 L HA 0.164 4.507 4.340 0.004 0.000 0.257 58 L C -0.979 175.969 176.870 0.130 0.000 1.236 58 L CA 0.133 55.027 54.840 0.090 0.000 1.144 58 L CB -0.526 41.562 42.059 0.048 0.000 1.379 58 L HN -0.127 nan 8.230 nan 0.000 0.414 59 N N 1.975 120.709 118.700 0.056 0.000 2.456 59 N HA 0.531 5.273 4.740 0.004 0.000 0.288 59 N C -1.159 174.129 175.510 -0.370 0.000 1.059 59 N CA -0.635 52.362 53.050 -0.088 0.000 0.946 59 N CB 0.913 39.360 38.487 -0.067 0.000 1.150 59 N HN 0.481 nan 8.380 nan 0.000 0.479 60 H N 0.716 119.494 119.070 -0.486 0.000 3.094 60 H HA 0.224 4.782 4.556 0.004 0.000 0.346 60 H C -2.381 172.747 175.328 -0.332 0.000 1.238 60 H CA -1.404 54.261 56.048 -0.639 0.000 1.209 60 H CB 1.767 30.846 29.762 -1.138 0.000 1.911 60 H HN 0.308 nan 8.280 nan 0.000 0.540 61 P HA -0.042 nan 4.420 nan 0.000 0.221 61 P C -0.180 177.052 177.300 -0.113 0.000 1.145 61 P CA 1.313 64.222 63.100 -0.318 0.000 0.795 61 P CB 0.203 31.685 31.700 -0.364 0.000 0.775 62 N N -1.375 117.381 118.700 0.093 0.000 2.238 62 N HA 0.109 4.852 4.740 0.004 0.000 0.222 62 N C -0.454 175.082 175.510 0.043 0.000 1.133 62 N CA -0.113 52.989 53.050 0.088 0.000 0.854 62 N CB 0.325 38.870 38.487 0.097 0.000 1.041 62 N HN 0.001 nan 8.380 nan 0.000 0.510 63 I N 1.487 122.076 120.570 0.031 0.000 2.378 63 I HA 0.233 4.405 4.170 0.004 0.000 0.291 63 I C 0.246 176.393 176.117 0.050 0.000 0.992 63 I CA -1.106 60.204 61.300 0.016 0.000 1.154 63 I CB 1.439 39.420 38.000 -0.032 0.000 1.315 63 I HN -0.228 nan 8.210 nan 0.000 0.448 64 V N 6.454 126.416 119.914 0.080 0.000 2.509 64 V HA -0.069 4.053 4.120 0.004 0.000 0.297 64 V C 0.953 177.179 176.094 0.219 0.000 1.014 64 V CA -0.105 62.257 62.300 0.103 0.000 1.127 64 V CB -0.066 31.773 31.823 0.026 0.000 0.925 64 V HN 0.682 nan 8.190 nan 0.000 0.480 65 K N 4.654 125.162 120.400 0.179 0.000 2.379 65 K HA 0.193 4.515 4.320 0.004 0.000 0.284 65 K C -0.391 176.334 176.600 0.209 0.000 1.044 65 K CA -0.689 55.695 56.287 0.161 0.000 0.974 65 K CB 0.515 33.063 32.500 0.080 0.000 0.962 65 K HN 0.530 nan 8.250 nan 0.000 0.474 66 L N 6.823 128.095 121.223 0.082 0.000 2.385 66 L HA 0.104 4.446 4.340 0.004 0.000 0.281 66 L C 0.390 177.152 176.870 -0.180 0.000 1.106 66 L CA 0.426 55.089 54.840 -0.296 0.000 0.856 66 L CB 0.397 42.274 42.059 -0.303 0.000 1.186 66 L HN 0.848 nan 8.230 nan 0.000 0.453 67 L N 3.128 124.248 121.223 -0.172 0.000 2.049 67 L HA 0.183 4.526 4.340 0.004 0.000 0.203 67 L C 0.408 177.238 176.870 -0.068 0.000 1.074 67 L CA 0.764 55.568 54.840 -0.061 0.000 0.749 67 L CB -0.089 41.972 42.059 0.004 0.000 0.907 67 L HN 0.631 nan 8.230 nan 0.000 0.439 68 D N -1.797 118.543 120.400 -0.100 0.000 2.599 68 D HA 0.376 5.019 4.640 0.004 0.000 0.252 68 D C -1.394 174.861 176.300 -0.075 0.000 1.232 68 D CA -0.256 53.714 54.000 -0.050 0.000 0.819 68 D CB 3.678 44.496 40.800 0.030 0.000 1.401 68 D HN -0.347 nan 8.370 nan 0.000 0.429 69 V N 2.122 122.022 119.914 -0.023 0.000 2.378 69 V HA 0.453 4.575 4.120 0.004 0.000 0.288 69 V C 0.009 176.152 176.094 0.081 0.000 1.016 69 V CA -0.565 61.739 62.300 0.006 0.000 0.840 69 V CB 1.369 33.187 31.823 -0.009 0.000 0.994 69 V HN 0.353 nan 8.190 nan 0.000 0.431 70 I N 4.766 125.422 120.570 0.144 0.000 2.355 70 I HA 0.434 4.606 4.170 0.004 0.000 0.288 70 I C -0.681 175.624 176.117 0.313 0.000 0.999 70 I CA -0.493 60.935 61.300 0.215 0.000 1.163 70 I CB 1.259 39.396 38.000 0.228 0.000 1.316 70 I HN 0.606 nan 8.210 nan 0.000 0.454 71 H N 5.355 124.507 119.070 0.137 0.000 2.708 71 H HA 0.554 5.112 4.556 0.004 0.000 0.320 71 H C -1.284 174.115 175.328 0.119 0.000 0.991 71 H CA -0.815 55.303 56.048 0.117 0.000 1.243 71 H CB 1.149 30.952 29.762 0.068 0.000 1.446 71 H HN 0.596 nan 8.280 nan 0.000 0.502 72 T N 2.283 116.957 114.554 0.199 0.000 2.928 72 T HA 0.276 4.629 4.350 0.004 0.000 0.296 72 T C -0.109 174.642 174.700 0.084 0.000 1.000 72 T CA -1.070 61.084 62.100 0.089 0.000 0.989 72 T CB 1.340 70.278 68.868 0.116 0.000 1.005 72 T HN 0.649 nan 8.240 nan 0.000 0.442 73 E N 1.900 122.095 120.200 -0.007 0.000 2.252 73 E HA -0.248 4.105 4.350 0.004 0.000 0.218 73 E C -0.256 176.366 176.600 0.035 0.000 1.253 73 E CA 0.407 56.813 56.400 0.011 0.000 0.705 73 E CB -1.564 28.162 29.700 0.044 0.000 1.172 73 E HN 0.878 nan 8.360 nan 0.000 0.369 74 N N -1.350 117.362 118.700 0.020 0.000 2.741 74 N HA -0.227 4.515 4.740 0.004 0.000 0.251 74 N C -1.114 174.473 175.510 0.127 0.000 1.112 74 N CA 1.968 55.089 53.050 0.118 0.000 0.750 74 N CB -0.657 37.872 38.487 0.069 0.000 1.119 74 N HN 0.434 nan 8.380 nan 0.000 0.561 75 K N -0.052 120.438 120.400 0.149 0.000 2.345 75 K HA 0.626 4.948 4.320 0.004 0.000 0.255 75 K C -1.062 175.527 176.600 -0.020 0.000 0.934 75 K CA -0.873 55.411 56.287 -0.005 0.000 0.801 75 K CB 2.310 34.813 32.500 0.006 0.000 1.137 75 K HN -0.020 nan 8.250 nan 0.000 0.424 76 L N 3.588 124.640 121.223 -0.286 0.000 2.313 76 L HA 0.464 4.806 4.340 0.004 0.000 0.283 76 L C -1.766 174.859 176.870 -0.408 0.000 1.013 76 L CA -0.459 54.259 54.840 -0.204 0.000 0.816 76 L CB 0.556 42.486 42.059 -0.215 0.000 1.236 76 L HN 0.536 nan 8.230 nan 0.000 0.419 77 Y N 5.206 125.515 120.300 0.014 0.000 2.376 77 Y HA 0.587 5.139 4.550 0.003 0.000 0.340 77 Y C -0.452 175.437 175.900 -0.018 0.000 0.965 77 Y CA -0.853 57.243 58.100 -0.006 0.000 1.078 77 Y CB 1.616 40.066 38.460 -0.017 0.000 1.193 77 Y HN 0.339 nan 8.280 nan 0.000 0.452 78 L N 4.386 125.673 121.223 0.107 0.000 2.295 78 L HA 0.607 4.950 4.340 0.004 0.000 0.285 78 L C -0.777 176.067 176.870 -0.042 0.000 1.035 78 L CA -1.191 53.640 54.840 -0.015 0.000 0.806 78 L CB 1.358 43.424 42.059 0.011 0.000 1.214 78 L HN 0.347 nan 8.230 nan 0.000 0.426 79 V N 3.583 123.384 119.914 -0.189 0.000 2.328 79 V HA 0.416 4.538 4.120 0.004 0.000 0.278 79 V C -0.291 175.685 176.094 -0.197 0.000 1.021 79 V CA -0.272 61.955 62.300 -0.121 0.000 0.838 79 V CB 0.800 32.593 31.823 -0.050 0.000 0.999 79 V HN 0.408 nan 8.190 nan 0.000 0.447 80 F N 1.344 121.320 119.950 0.043 0.000 2.575 80 F HA 0.454 4.983 4.527 0.004 0.000 0.330 80 F C 0.717 176.566 175.800 0.082 0.000 1.056 80 F CA -0.999 57.036 58.000 0.059 0.000 0.964 80 F CB 1.147 40.179 39.000 0.054 0.000 1.258 80 F HN 0.515 nan 8.300 nan 0.000 0.484 81 E N 1.403 121.781 120.200 0.296 0.000 2.502 81 E HA -0.057 4.296 4.350 0.004 0.000 0.261 81 E C -1.367 175.373 176.600 0.233 0.000 0.974 81 E CA -0.120 56.410 56.400 0.216 0.000 0.936 81 E CB 0.430 30.224 29.700 0.156 0.000 0.926 81 E HN 0.456 nan 8.360 nan 0.000 0.459 82 F N 4.853 124.843 119.950 0.066 0.000 2.404 82 F HA 0.345 4.874 4.527 0.003 0.000 0.345 82 F C -0.863 174.945 175.800 0.014 0.000 1.110 82 F CA -0.509 57.503 58.000 0.020 0.000 1.130 82 F CB 0.566 39.560 39.000 -0.010 0.000 1.129 82 F HN 0.430 nan 8.300 nan 0.000 0.500 83 L N 4.679 125.576 121.223 -0.545 0.000 2.335 83 L HA 0.338 4.681 4.340 0.004 0.000 0.268 83 L C 0.349 176.889 176.870 -0.549 0.000 1.016 83 L CA -0.424 54.200 54.840 -0.360 0.000 0.805 83 L CB 1.338 43.257 42.059 -0.234 0.000 1.311 83 L HN 0.615 nan 8.230 nan 0.000 0.456 84 H N -1.272 117.617 119.070 -0.302 0.000 2.648 84 H HA 0.320 4.879 4.556 0.004 0.000 0.265 84 H C -0.447 174.756 175.328 -0.209 0.000 0.961 84 H CA 0.195 56.103 56.048 -0.233 0.000 1.185 84 H CB 0.675 30.410 29.762 -0.046 0.000 1.449 84 H HN 0.403 nan 8.280 nan 0.000 0.523 85 Q N 0.720 120.436 119.800 -0.139 0.000 2.472 85 Q HA 0.149 4.491 4.340 0.004 0.000 0.281 85 Q C -1.653 174.260 176.000 -0.145 0.000 0.997 85 Q CA -0.987 54.748 55.803 -0.112 0.000 0.828 85 Q CB 1.829 30.528 28.738 -0.066 0.000 1.443 85 Q HN 0.340 nan 8.270 nan 0.000 0.390 86 D N 2.194 122.531 120.400 -0.105 0.000 2.340 86 D HA 0.090 4.732 4.640 0.004 0.000 0.251 86 D C 0.747 177.029 176.300 -0.031 0.000 1.080 86 D CA -0.491 53.448 54.000 -0.102 0.000 0.971 86 D CB 1.520 42.260 40.800 -0.100 0.000 1.137 86 D HN 0.555 nan 8.370 nan 0.000 0.475 87 L N 0.948 122.146 121.223 -0.042 0.000 2.131 87 L HA -0.148 4.195 4.340 0.004 0.000 0.210 87 L C 2.280 179.201 176.870 0.085 0.000 1.092 87 L CA 1.780 56.646 54.840 0.044 0.000 0.759 87 L CB -0.738 41.308 42.059 -0.022 0.000 0.903 87 L HN 0.455 nan 8.230 nan 0.000 0.435 88 K N -0.117 120.299 120.400 0.028 0.000 2.025 88 K HA -0.158 4.164 4.320 0.004 0.000 0.207 88 K C 2.117 178.752 176.600 0.057 0.000 1.049 88 K CA 1.571 57.882 56.287 0.039 0.000 0.933 88 K CB -0.150 32.355 32.500 0.007 0.000 0.714 88 K HN 0.214 nan 8.250 nan 0.000 0.438 89 K N -0.595 119.838 120.400 0.056 0.000 2.032 89 K HA -0.168 4.154 4.320 0.004 0.000 0.209 89 K C 2.134 178.813 176.600 0.132 0.000 1.048 89 K CA 1.873 58.203 56.287 0.073 0.000 0.927 89 K CB -0.363 32.171 32.500 0.056 0.000 0.712 89 K HN 0.219 nan 8.250 nan 0.000 0.441 90 F N 1.261 121.203 119.950 -0.014 0.000 2.134 90 F HA -0.224 4.305 4.527 0.003 0.000 0.299 90 F C 2.301 178.115 175.800 0.024 0.000 1.097 90 F CA 1.213 59.207 58.000 -0.011 0.000 1.264 90 F CB 0.031 39.021 39.000 -0.017 0.000 1.001 90 F HN -0.015 nan 8.300 nan 0.000 0.479 91 M N -0.097 119.493 119.600 -0.017 0.000 2.175 91 M HA -0.209 4.274 4.480 0.004 0.000 0.264 91 M C 1.602 177.852 176.300 -0.084 0.000 1.063 91 M CA 1.483 56.713 55.300 -0.117 0.000 1.119 91 M CB -0.510 32.093 32.600 0.005 0.000 1.377 91 M HN 0.063 nan 8.290 nan 0.000 0.415 92 D N 0.755 121.145 120.400 -0.018 0.000 2.097 92 D HA -0.108 4.534 4.640 0.004 0.000 0.195 92 D C 1.923 178.213 176.300 -0.016 0.000 0.989 92 D CA 1.685 55.684 54.000 -0.002 0.000 0.827 92 D CB -0.191 40.624 40.800 0.025 0.000 0.966 92 D HN 0.327 nan 8.370 nan 0.000 0.456 93 A N 0.090 122.902 122.820 -0.014 0.000 2.067 93 A HA -0.060 4.262 4.320 0.004 0.000 0.219 93 A C 2.057 179.608 177.584 -0.055 0.000 1.158 93 A CA 1.126 53.162 52.037 -0.003 0.000 0.661 93 A CB -0.074 18.964 19.000 0.064 0.000 0.801 93 A HN 0.119 nan 8.150 nan 0.000 0.452 94 S N -0.457 115.142 115.700 -0.168 0.000 2.597 94 S HA 0.394 4.867 4.470 0.004 0.000 0.224 94 S C 1.761 176.304 174.600 -0.096 0.000 0.955 94 S CA 0.316 58.414 58.200 -0.170 0.000 0.933 94 S CB 0.187 63.151 63.200 -0.392 0.000 0.788 94 S HN 0.713 nan 8.310 nan 0.000 0.488 95 A N 1.641 124.423 122.820 -0.064 0.000 1.908 95 A HA -0.079 4.243 4.320 0.004 0.000 0.218 95 A C 1.841 179.405 177.584 -0.033 0.000 1.181 95 A CA 1.402 53.414 52.037 -0.042 0.000 0.627 95 A CB -0.470 18.516 19.000 -0.023 0.000 0.818 95 A HN 0.432 nan 8.150 nan 0.000 0.445 96 L N -0.181 121.027 121.223 -0.026 0.000 2.240 96 L HA -0.043 4.300 4.340 0.004 0.000 0.211 96 L C 2.689 179.543 176.870 -0.028 0.000 1.106 96 L CA 2.265 57.092 54.840 -0.022 0.000 0.793 96 L CB -0.585 41.466 42.059 -0.014 0.000 0.927 96 L HN 0.678 nan 8.230 nan 0.000 0.446 97 T N -4.531 110.003 114.554 -0.033 0.000 3.034 97 T HA 0.472 4.825 4.350 0.004 0.000 0.248 97 T C 1.052 175.725 174.700 -0.044 0.000 1.040 97 T CA 0.290 62.366 62.100 -0.040 0.000 1.107 97 T CB 0.008 68.847 68.868 -0.048 0.000 0.932 97 T HN 0.351 nan 8.240 nan 0.000 0.474 98 G N 1.622 110.392 108.800 -0.050 0.000 2.728 98 G HA2 -0.095 3.867 3.960 0.004 0.000 0.686 98 G HA3 -0.095 3.867 3.960 0.004 0.000 0.686 98 G C -0.500 174.376 174.900 -0.041 0.000 1.337 98 G CA -0.590 44.481 45.100 -0.048 0.000 0.861 98 G HN 0.702 nan 8.290 nan 0.000 0.597 99 I N 3.117 123.667 120.570 -0.034 0.000 2.598 99 I HA 0.125 4.297 4.170 0.004 0.000 0.284 99 I C -1.397 174.751 176.117 0.051 0.000 1.140 99 I CA -1.314 60.005 61.300 0.032 0.000 1.420 99 I CB 0.624 38.665 38.000 0.069 0.000 1.387 99 I HN 0.253 nan 8.210 nan 0.000 0.553 100 P HA -0.092 nan 4.420 nan 0.000 0.264 100 P C 0.597 177.920 177.300 0.037 0.000 1.183 100 P CA -0.132 62.979 63.100 0.019 0.000 0.763 100 P CB 0.575 32.272 31.700 -0.004 0.000 0.807 101 L N 6.950 128.196 121.223 0.038 0.000 2.013 101 L HA -0.125 4.218 4.340 0.004 0.000 0.212 101 L C -0.976 175.913 176.870 0.032 0.000 1.073 101 L CA 2.550 57.431 54.840 0.068 0.000 0.753 101 L CB -2.163 39.937 42.059 0.069 0.000 0.890 101 L HN 0.351 nan 8.230 nan 0.000 0.432 102 P HA -0.163 nan 4.420 nan 0.000 0.218 102 P C 1.831 179.086 177.300 -0.075 0.000 1.148 102 P CA 1.183 64.248 63.100 -0.059 0.000 0.822 102 P CB -0.096 31.569 31.700 -0.059 0.000 0.784 103 L N -1.066 120.108 121.223 -0.080 0.000 2.131 103 L HA 0.004 4.346 4.340 0.004 0.000 0.206 103 L C 2.112 178.831 176.870 -0.253 0.000 1.087 103 L CA 1.423 56.126 54.840 -0.229 0.000 0.767 103 L CB -1.054 40.909 42.059 -0.160 0.000 0.917 103 L HN -0.149 nan 8.230 nan 0.000 0.441 104 I N -0.251 120.312 120.570 -0.013 0.000 2.163 104 I HA -0.349 3.823 4.170 0.004 0.000 0.243 104 I C 2.559 178.795 176.117 0.198 0.000 1.085 104 I CA 1.681 63.081 61.300 0.166 0.000 1.347 104 I CB -0.447 37.720 38.000 0.277 0.000 1.044 104 I HN 0.309 nan 8.210 nan 0.000 0.408 105 K N 0.522 121.005 120.400 0.137 0.000 2.063 105 K HA -0.229 4.093 4.320 0.004 0.000 0.208 105 K C 2.377 179.088 176.600 0.184 0.000 1.048 105 K CA 1.892 58.254 56.287 0.125 0.000 0.928 105 K CB -0.129 32.257 32.500 -0.190 0.000 0.713 105 K HN 0.147 nan 8.250 nan 0.000 0.442 106 S N -0.499 115.233 115.700 0.053 0.000 2.368 106 S HA -0.152 4.320 4.470 0.004 0.000 0.225 106 S C 1.878 176.621 174.600 0.238 0.000 1.030 106 S CA 1.034 59.287 58.200 0.088 0.000 0.999 106 S CB -0.326 62.847 63.200 -0.046 0.000 0.844 106 S HN 0.375 nan 8.310 nan 0.000 0.459 107 Y N 1.079 121.450 120.300 0.120 0.000 2.200 107 Y HA 0.039 4.591 4.550 0.004 0.000 0.290 107 Y C 2.254 178.196 175.900 0.070 0.000 1.137 107 Y CA 0.410 58.564 58.100 0.090 0.000 1.163 107 Y CB -1.262 37.260 38.460 0.102 0.000 0.988 107 Y HN 0.272 nan 8.280 nan 0.000 0.518 108 L N -0.637 120.744 121.223 0.263 0.000 2.012 108 L HA -0.234 4.108 4.340 0.004 0.000 0.210 108 L C 2.305 179.205 176.870 0.050 0.000 1.073 108 L CA 1.604 56.524 54.840 0.132 0.000 0.748 108 L CB -1.286 40.828 42.059 0.091 0.000 0.891 108 L HN 0.197 nan 8.230 nan 0.000 0.431 109 F N -0.083 119.769 119.950 -0.162 0.000 2.095 109 F HA -0.320 4.209 4.527 0.004 0.000 0.298 109 F C 2.530 178.172 175.800 -0.264 0.000 1.104 109 F CA 2.013 59.685 58.000 -0.547 0.000 1.232 109 F CB -0.101 38.560 39.000 -0.564 0.000 0.987 109 F HN 0.231 nan 8.300 nan 0.000 0.475 110 Q N 0.122 119.894 119.800 -0.046 0.000 2.084 110 Q HA -0.195 4.147 4.340 0.004 0.000 0.202 110 Q C 2.316 178.239 176.000 -0.129 0.000 0.978 110 Q CA 1.826 57.576 55.803 -0.088 0.000 0.844 110 Q CB -0.303 28.476 28.738 0.068 0.000 0.898 110 Q HN 0.490 nan 8.270 nan 0.000 0.426 111 L N 0.295 121.471 121.223 -0.078 0.000 2.131 111 L HA -0.191 4.152 4.340 0.004 0.000 0.210 111 L C 2.240 179.036 176.870 -0.124 0.000 1.092 111 L CA 0.773 55.570 54.840 -0.072 0.000 0.759 111 L CB -0.316 41.730 42.059 -0.022 0.000 0.903 111 L HN 0.255 nan 8.230 nan 0.000 0.435 112 L N -0.830 120.282 121.223 -0.184 0.000 2.093 112 L HA -0.226 4.116 4.340 0.004 0.000 0.208 112 L C 2.672 179.370 176.870 -0.286 0.000 1.085 112 L CA 1.268 55.981 54.840 -0.212 0.000 0.755 112 L CB -0.410 41.506 42.059 -0.239 0.000 0.904 112 L HN 0.330 nan 8.230 nan 0.000 0.435 113 Q N -0.454 119.121 119.800 -0.375 0.000 2.079 113 Q HA -0.122 4.221 4.340 0.004 0.000 0.200 113 Q C 2.338 178.112 176.000 -0.378 0.000 0.974 113 Q CA 1.351 56.961 55.803 -0.322 0.000 0.840 113 Q CB -0.414 28.186 28.738 -0.230 0.000 0.898 113 Q HN 0.591 nan 8.270 nan 0.000 0.430 114 G N 1.244 109.833 108.800 -0.353 0.000 2.459 114 G HA2 -0.236 3.727 3.960 0.004 0.000 0.217 114 G HA3 -0.236 3.727 3.960 0.004 0.000 0.217 114 G C 1.421 176.062 174.900 -0.430 0.000 1.183 114 G CA 0.626 45.434 45.100 -0.487 0.000 0.776 114 G HN 0.163 nan 8.290 nan 0.000 0.552 115 L N 0.718 121.759 121.223 -0.304 0.000 2.046 115 L HA -0.101 4.241 4.340 0.004 0.000 0.208 115 L C 3.456 180.038 176.870 -0.479 0.000 1.077 115 L CA 1.076 55.664 54.840 -0.420 0.000 0.747 115 L CB -0.572 41.310 42.059 -0.295 0.000 0.896 115 L HN 0.321 nan 8.230 nan 0.000 0.432 116 A N 0.007 122.666 122.820 -0.268 0.000 1.948 116 A HA -0.292 4.031 4.320 0.004 0.000 0.220 116 A C 2.192 179.715 177.584 -0.101 0.000 1.177 116 A CA 1.836 53.792 52.037 -0.135 0.000 0.636 116 A CB -0.866 18.076 19.000 -0.096 0.000 0.815 116 A HN 0.443 nan 8.150 nan 0.000 0.449 117 F N 0.290 120.056 119.950 -0.307 0.000 2.084 117 F HA -0.230 4.299 4.527 0.004 0.000 0.296 117 F C 2.479 178.239 175.800 -0.067 0.000 1.111 117 F CA 2.022 59.900 58.000 -0.203 0.000 1.224 117 F CB -0.519 38.192 39.000 -0.481 0.000 0.991 117 F HN 0.296 nan 8.300 nan 0.000 0.471 118 C N 0.204 119.361 119.300 -0.240 0.000 2.453 118 C HA -0.166 4.297 4.460 0.004 0.000 0.277 118 C C 2.575 177.575 174.990 0.016 0.000 1.262 118 C CA 1.402 60.278 59.018 -0.237 0.000 1.718 118 C CB -1.863 25.618 27.740 -0.432 0.000 2.031 118 C HN 0.552 nan 8.230 nan 0.000 0.480 119 H N 1.004 120.070 119.070 -0.007 0.000 2.489 119 H HA -0.119 4.440 4.556 0.004 0.000 0.293 119 H C 2.392 177.686 175.328 -0.058 0.000 1.066 119 H CA 1.297 57.361 56.048 0.027 0.000 1.305 119 H CB -0.000 29.796 29.762 0.058 0.000 1.386 119 H HN 0.622 nan 8.280 nan 0.000 0.551 120 S N 0.159 115.831 115.700 -0.046 0.000 2.453 120 S HA -0.137 4.335 4.470 0.004 0.000 0.231 120 S C 1.210 175.590 174.600 -0.367 0.000 1.005 120 S CA 0.855 58.933 58.200 -0.203 0.000 0.949 120 S CB -0.185 62.838 63.200 -0.295 0.000 0.774 120 S HN 0.528 nan 8.310 nan 0.000 0.510 121 H N 1.200 120.147 119.070 -0.205 0.000 2.517 121 H HA 0.447 5.005 4.556 0.004 0.000 0.282 121 H C 0.268 175.553 175.328 -0.071 0.000 1.023 121 H CA -0.183 55.760 56.048 -0.176 0.000 1.169 121 H CB 0.234 29.825 29.762 -0.284 0.000 1.454 121 H HN 0.063 nan 8.280 nan 0.000 0.556 122 R N -0.374 120.156 120.500 0.051 0.000 3.651 122 R HA -0.123 4.220 4.340 0.004 0.000 0.292 122 R C -1.045 175.324 176.300 0.115 0.000 1.161 122 R CA 0.257 56.398 56.100 0.068 0.000 0.787 122 R CB -2.723 27.595 30.300 0.030 0.000 1.249 122 R HN 0.144 nan 8.270 nan 0.000 0.476 123 V N 2.085 122.110 119.914 0.186 0.000 2.435 123 V HA 0.503 4.625 4.120 0.004 0.000 0.290 123 V C 0.989 177.345 176.094 0.436 0.000 1.030 123 V CA -0.621 61.825 62.300 0.243 0.000 0.881 123 V CB 2.252 34.209 31.823 0.223 0.000 0.983 123 V HN 0.100 nan 8.190 nan 0.000 0.445 124 L N 2.944 124.373 121.223 0.345 0.000 2.322 124 L HA 0.541 4.884 4.340 0.004 0.000 0.269 124 L C 0.874 177.811 176.870 0.113 0.000 1.012 124 L CA -0.698 54.353 54.840 0.353 0.000 0.815 124 L CB 1.722 43.907 42.059 0.210 0.000 1.295 124 L HN 0.752 nan 8.230 nan 0.000 0.438 125 H N 0.852 119.772 119.070 -0.250 0.000 2.316 125 H HA 0.121 4.679 4.556 0.004 0.000 0.314 125 H C 1.557 176.769 175.328 -0.193 0.000 1.057 125 H CA 1.122 56.760 56.048 -0.684 0.000 1.402 125 H CB 0.551 29.602 29.762 -1.186 0.000 1.443 125 H HN 0.626 nan 8.280 nan 0.000 0.559 126 R N -0.721 119.888 120.500 0.182 0.000 3.590 126 R HA -0.182 4.160 4.340 0.004 0.000 0.463 126 R C -0.731 175.672 176.300 0.172 0.000 0.657 126 R CA 1.415 57.616 56.100 0.169 0.000 1.512 126 R CB -1.637 28.768 30.300 0.174 0.000 2.154 126 R HN 0.533 nan 8.270 nan 0.000 0.409 127 D N 0.507 121.103 120.400 0.327 0.000 2.819 127 D HA 0.279 4.922 4.640 0.004 0.000 0.326 127 D C -0.084 176.152 176.300 -0.106 0.000 1.408 127 D CA -0.209 53.886 54.000 0.158 0.000 0.811 127 D CB 0.233 41.149 40.800 0.194 0.000 1.148 127 D HN 0.203 nan 8.370 nan 0.000 0.457 128 L N 1.653 122.638 121.223 -0.397 0.000 2.540 128 L HA 0.092 4.434 4.340 0.004 0.000 0.276 128 L C 0.600 177.242 176.870 -0.380 0.000 1.212 128 L CA 0.797 55.296 54.840 -0.568 0.000 0.893 128 L CB 0.178 41.996 42.059 -0.401 0.000 1.138 128 L HN 0.137 nan 8.230 nan 0.000 0.491 129 K N 2.016 122.140 120.400 -0.460 0.000 2.607 129 K HA 0.383 4.706 4.320 0.004 0.000 0.287 129 K C -2.765 173.563 176.600 -0.453 0.000 0.996 129 K CA -1.550 54.333 56.287 -0.673 0.000 0.876 129 K CB 1.226 33.469 32.500 -0.428 0.000 1.496 129 K HN -0.081 nan 8.250 nan 0.000 0.415 130 P HA -0.186 nan 4.420 nan 0.000 0.218 130 P C 0.629 177.840 177.300 -0.148 0.000 1.148 130 P CA 1.368 64.347 63.100 -0.202 0.000 0.822 130 P CB 0.156 31.798 31.700 -0.096 0.000 0.784 131 Q N -0.460 119.250 119.800 -0.151 0.000 2.291 131 Q HA -0.091 4.251 4.340 0.004 0.000 0.205 131 Q C 1.202 177.122 176.000 -0.133 0.000 0.970 131 Q CA 1.155 56.884 55.803 -0.123 0.000 0.876 131 Q CB -1.065 27.604 28.738 -0.115 0.000 0.935 131 Q HN 0.587 nan 8.270 nan 0.000 0.455 132 N N -0.634 117.977 118.700 -0.150 0.000 2.273 132 N HA 0.139 4.882 4.740 0.004 0.000 0.231 132 N C -0.731 174.704 175.510 -0.124 0.000 1.134 132 N CA -0.136 52.841 53.050 -0.123 0.000 0.856 132 N CB 0.449 38.900 38.487 -0.060 0.000 1.068 132 N HN 0.087 nan 8.380 nan 0.000 0.510 133 L N 1.655 122.791 121.223 -0.145 0.000 2.305 133 L HA 0.482 4.825 4.340 0.004 0.000 0.284 133 L C -0.732 176.035 176.870 -0.171 0.000 1.013 133 L CA -0.733 54.018 54.840 -0.149 0.000 0.819 133 L CB 1.845 43.809 42.059 -0.159 0.000 1.227 133 L HN 0.135 nan 8.230 nan 0.000 0.417 134 L N 5.060 126.175 121.223 -0.180 0.000 2.346 134 L HA 0.630 4.973 4.340 0.004 0.000 0.274 134 L C -0.119 176.611 176.870 -0.234 0.000 1.007 134 L CA -0.470 54.250 54.840 -0.200 0.000 0.818 134 L CB 2.240 44.185 42.059 -0.190 0.000 1.284 134 L HN 0.561 nan 8.230 nan 0.000 0.424 135 I N 0.341 120.763 120.570 -0.247 0.000 2.846 135 I HA 0.663 4.835 4.170 0.004 0.000 0.307 135 I C -0.561 175.446 176.117 -0.182 0.000 1.053 135 I CA -0.767 60.370 61.300 -0.272 0.000 1.050 135 I CB 2.247 40.011 38.000 -0.393 0.000 1.239 135 I HN 0.599 nan 8.210 nan 0.000 0.439 136 N N 0.247 118.866 118.700 -0.135 0.000 2.890 136 N HA 0.361 5.103 4.740 0.004 0.000 0.317 136 N C 0.508 175.961 175.510 -0.095 0.000 1.355 136 N CA -0.187 52.812 53.050 -0.084 0.000 0.803 136 N CB 0.382 38.845 38.487 -0.041 0.000 1.465 136 N HN 0.735 nan 8.380 nan 0.000 0.591 137 T N -3.546 110.958 114.554 -0.083 0.000 3.035 137 T HA -0.001 4.352 4.350 0.004 0.000 0.268 137 T C 0.286 174.961 174.700 -0.042 0.000 1.109 137 T CA 0.838 62.892 62.100 -0.076 0.000 1.119 137 T CB -0.315 68.504 68.868 -0.081 0.000 0.900 137 T HN 0.471 nan 8.240 nan 0.000 0.503 138 E N 1.320 121.503 120.200 -0.027 0.000 2.494 138 E HA 0.342 4.694 4.350 0.004 0.000 0.193 138 E C 1.620 178.227 176.600 0.012 0.000 1.074 138 E CA 0.211 56.606 56.400 -0.009 0.000 0.867 138 E CB -0.760 28.936 29.700 -0.007 0.000 0.924 138 E HN 0.667 nan 8.360 nan 0.000 0.502 139 G N -0.065 108.753 108.800 0.029 0.000 2.175 139 G HA2 -0.256 3.706 3.960 0.004 0.000 0.244 139 G HA3 -0.256 3.706 3.960 0.004 0.000 0.244 139 G C 0.524 175.526 174.900 0.170 0.000 0.982 139 G CA 0.061 45.217 45.100 0.093 0.000 0.641 139 G HN 0.608 nan 8.290 nan 0.000 0.527 140 A N -0.398 122.473 122.820 0.086 0.000 2.286 140 A HA 0.850 5.172 4.320 0.004 0.000 0.286 140 A C -0.005 177.564 177.584 -0.026 0.000 1.097 140 A CA 0.217 52.286 52.037 0.053 0.000 0.821 140 A CB 0.985 19.982 19.000 -0.004 0.000 1.076 140 A HN 1.498 nan 8.150 nan 0.000 0.490 141 I N 0.086 120.610 120.570 -0.077 0.000 2.686 141 I HA 0.560 4.732 4.170 0.004 0.000 0.295 141 I C -0.949 175.084 176.117 -0.141 0.000 1.114 141 I CA -0.530 60.611 61.300 -0.265 0.000 1.038 141 I CB 1.797 39.454 38.000 -0.571 0.000 1.238 141 I HN 0.683 nan 8.210 nan 0.000 0.420 142 K N 6.866 127.185 120.400 -0.135 0.000 2.477 142 K HA 0.532 4.854 4.320 0.004 0.000 0.255 142 K C -1.648 174.927 176.600 -0.041 0.000 0.952 142 K CA -0.858 55.391 56.287 -0.063 0.000 0.826 142 K CB 2.577 35.049 32.500 -0.047 0.000 1.331 142 K HN 0.452 nan 8.250 nan 0.000 0.437 143 L N 2.067 123.315 121.223 0.042 0.000 2.290 143 L HA 0.394 4.736 4.340 0.004 0.000 0.284 143 L C 0.198 177.163 176.870 0.158 0.000 1.078 143 L CA -0.295 54.629 54.840 0.138 0.000 0.815 143 L CB 1.243 43.541 42.059 0.398 0.000 1.162 143 L HN 0.680 nan 8.230 nan 0.000 0.435 144 A N 1.640 124.499 122.820 0.065 0.000 2.282 144 A HA 0.593 4.916 4.320 0.004 0.000 0.319 144 A C 0.200 177.823 177.584 0.066 0.000 1.121 144 A CA -0.342 51.659 52.037 -0.059 0.000 0.836 144 A CB 0.571 19.448 19.000 -0.203 0.000 1.146 144 A HN 0.847 nan 8.150 nan 0.000 0.494 145 D N -1.639 118.713 120.400 -0.080 0.000 3.090 145 D HA -0.156 4.486 4.640 0.004 0.000 0.215 145 D C -0.422 175.706 176.300 -0.286 0.000 1.140 145 D CA 1.112 55.074 54.000 -0.063 0.000 0.937 145 D CB -2.043 38.769 40.800 0.021 0.000 1.108 145 D HN 0.448 nan 8.370 nan 0.000 0.420 146 F N 0.815 120.682 119.950 -0.139 0.000 2.602 146 F HA 0.297 4.826 4.527 0.004 0.000 0.385 146 F C 1.965 177.694 175.800 -0.119 0.000 1.063 146 F CA 2.132 60.049 58.000 -0.138 0.000 1.233 146 F CB 0.532 39.575 39.000 0.071 0.000 1.067 146 F HN 0.216 nan 8.300 nan 0.000 0.564 147 G N 4.193 112.938 108.800 -0.092 0.000 2.184 147 G HA2 -0.325 3.638 3.960 0.004 0.000 0.264 147 G HA3 -0.325 3.638 3.960 0.004 0.000 0.264 147 G C 1.015 175.849 174.900 -0.110 0.000 0.975 147 G CA 0.496 45.595 45.100 -0.003 0.000 0.642 147 G HN 0.647 nan 8.290 nan 0.000 0.536 148 L N -0.253 120.883 121.223 -0.145 0.000 2.156 148 L HA 0.141 4.484 4.340 0.004 0.000 0.208 148 L C 3.221 180.042 176.870 -0.081 0.000 1.095 148 L CA 1.456 56.186 54.840 -0.183 0.000 0.770 148 L CB -0.670 41.381 42.059 -0.013 0.000 0.914 148 L HN 0.395 nan 8.230 nan 0.000 0.439 149 A N 0.240 123.085 122.820 0.041 0.000 1.898 149 A HA -0.219 4.104 4.320 0.004 0.000 0.216 149 A C 2.464 180.089 177.584 0.068 0.000 1.181 149 A CA 1.434 53.564 52.037 0.154 0.000 0.620 149 A CB -0.511 18.578 19.000 0.149 0.000 0.819 149 A HN 0.294 nan 8.150 nan 0.000 0.442 150 R N -0.450 120.052 120.500 0.004 0.000 2.092 150 R HA -0.073 4.269 4.340 0.004 0.000 0.231 150 R C 2.259 178.506 176.300 -0.088 0.000 1.119 150 R CA 1.278 57.369 56.100 -0.015 0.000 0.970 150 R CB -0.320 29.972 30.300 -0.013 0.000 0.864 150 R HN 0.461 nan 8.270 nan 0.000 0.440 151 A N -0.114 122.575 122.820 -0.218 0.000 1.873 151 A HA -0.079 4.243 4.320 0.004 0.000 0.215 151 A C 1.393 178.728 177.584 -0.414 0.000 1.186 151 A CA 1.131 52.914 52.037 -0.423 0.000 0.616 151 A CB -0.203 18.361 19.000 -0.726 0.000 0.823 151 A HN 0.419 nan 8.150 nan 0.000 0.442 152 F N -1.330 118.568 119.950 -0.086 0.000 2.746 152 F HA 0.457 4.987 4.527 0.005 0.000 0.320 152 F C 1.102 176.922 175.800 0.034 0.000 1.097 152 F CA 0.176 58.135 58.000 -0.069 0.000 1.195 152 F CB 0.427 39.315 39.000 -0.188 0.000 1.056 152 F HN 0.383 nan 8.300 nan 0.000 0.562 153 G N 1.873 110.820 108.800 0.244 0.000 3.137 153 G HA2 -0.056 3.907 3.960 0.004 0.000 0.686 153 G HA3 -0.056 3.907 3.960 0.004 0.000 0.686 153 G C -0.748 174.340 174.900 0.313 0.000 0.988 153 G CA -0.672 44.560 45.100 0.222 0.000 0.789 153 G HN 0.385 nan 8.290 nan 0.000 0.544 154 V N 2.515 122.567 119.914 0.231 0.000 2.368 154 V HA 0.647 4.770 4.120 0.004 0.000 0.266 154 V C -0.506 175.628 176.094 0.068 0.000 1.045 154 V CA -1.435 60.954 62.300 0.148 0.000 0.899 154 V CB 0.769 32.645 31.823 0.088 0.000 1.006 154 V HN 0.861 nan 8.190 nan 0.000 0.470 155 P HA 0.255 nan 4.420 nan 0.000 0.273 155 P C 1.004 178.301 177.300 -0.005 0.000 1.250 155 P CA -0.362 62.748 63.100 0.018 0.000 0.793 155 P CB 1.434 33.136 31.700 0.002 0.000 1.011 156 V N -0.516 119.405 119.914 0.011 0.000 2.346 156 V HA -0.051 4.071 4.120 0.004 0.000 0.244 156 V C 1.185 177.277 176.094 -0.004 0.000 1.037 156 V CA 1.642 63.944 62.300 0.003 0.000 1.029 156 V CB -0.788 31.042 31.823 0.012 0.000 0.663 156 V HN 0.466 nan 8.190 nan 0.000 0.454 157 R N 0.424 120.935 120.500 0.019 0.000 2.637 157 R HA 0.506 4.848 4.340 0.004 0.000 0.291 157 R C 0.296 176.575 176.300 -0.035 0.000 0.963 157 R CA -0.177 55.939 56.100 0.027 0.000 0.901 157 R CB 1.320 31.709 30.300 0.149 0.000 1.160 157 R HN 0.470 nan 8.270 nan 0.000 0.457 158 T N -0.300 114.206 114.554 -0.080 0.000 2.773 158 T HA -0.037 4.315 4.350 0.004 0.000 0.337 158 T C 1.293 175.888 174.700 -0.174 0.000 1.086 158 T CA 0.293 62.329 62.100 -0.107 0.000 0.998 158 T CB 0.045 68.871 68.868 -0.069 0.000 1.281 158 T HN 0.631 nan 8.240 nan 0.000 0.525 159 Y N -0.033 120.105 120.300 -0.271 0.000 2.439 159 Y HA 0.098 4.652 4.550 0.007 0.000 0.292 159 Y C 2.143 177.825 175.900 -0.363 0.000 1.130 159 Y CA 1.249 59.166 58.100 -0.305 0.000 1.254 159 Y CB -1.449 36.904 38.460 -0.177 0.000 1.000 159 Y HN 0.702 nan 8.280 nan 0.000 0.554 160 T N -3.748 110.479 114.554 -0.546 0.000 3.086 160 T HA 0.151 4.503 4.350 0.004 0.000 0.250 160 T C 0.139 174.724 174.700 -0.191 0.000 1.074 160 T CA 0.449 62.251 62.100 -0.498 0.000 0.988 160 T CB -0.537 68.115 68.868 -0.360 0.000 0.988 160 T HN 0.617 nan 8.240 nan 0.000 0.530 161 H N 0.193 119.197 119.070 -0.110 0.000 3.049 161 H HA -0.108 4.449 4.556 0.002 0.000 0.250 161 H C 0.202 175.491 175.328 -0.065 0.000 1.219 161 H CA 0.875 56.881 56.048 -0.071 0.000 1.117 161 H CB -1.779 27.943 29.762 -0.068 0.000 1.251 161 H HN 0.718 nan 8.280 nan 0.000 0.338 162 E N 1.104 121.289 120.200 -0.026 0.000 2.413 162 E HA 0.226 4.579 4.350 0.004 0.000 0.263 162 E C 0.215 176.790 176.600 -0.041 0.000 1.015 162 E CA -0.138 56.240 56.400 -0.037 0.000 0.916 162 E CB 0.816 30.482 29.700 -0.055 0.000 0.947 162 E HN 0.108 nan 8.360 nan 0.000 0.440 163 V N 5.068 124.954 119.914 -0.048 0.000 2.540 163 V HA -0.049 4.073 4.120 0.004 0.000 0.297 163 V C 0.185 176.223 176.094 -0.094 0.000 1.024 163 V CA 0.013 62.279 62.300 -0.057 0.000 1.105 163 V CB 1.136 32.925 31.823 -0.056 0.000 0.938 163 V HN 0.466 nan 8.190 nan 0.000 0.482 164 V N 5.243 125.110 119.914 -0.079 0.000 2.530 164 V HA 0.113 4.235 4.120 0.004 0.000 0.282 164 V C 0.796 176.820 176.094 -0.118 0.000 1.048 164 V CA 0.048 62.287 62.300 -0.101 0.000 0.997 164 V CB 1.599 33.369 31.823 -0.088 0.000 0.987 164 V HN 1.000 nan 8.190 nan 0.000 0.477 165 T N 5.510 119.964 114.554 -0.167 0.000 2.888 165 T HA 0.249 4.602 4.350 0.004 0.000 0.301 165 T C 0.818 175.462 174.700 -0.092 0.000 1.001 165 T CA 0.028 61.974 62.100 -0.257 0.000 1.147 165 T CB 0.069 68.741 68.868 -0.326 0.000 0.931 165 T HN 0.536 nan 8.240 nan 0.000 0.541 166 L N 3.907 125.105 121.223 -0.042 0.000 2.693 166 L HA 0.194 4.537 4.340 0.004 0.000 0.235 166 L C 1.445 178.420 176.870 0.175 0.000 1.127 166 L CA -0.308 54.579 54.840 0.078 0.000 0.914 166 L CB 0.010 42.121 42.059 0.087 0.000 1.193 166 L HN 0.688 nan 8.230 nan 0.000 0.502 167 W N -0.169 121.039 121.300 -0.152 0.000 2.387 167 W HA -0.163 4.500 4.660 0.004 0.000 0.272 167 W C 1.495 177.714 176.519 -0.501 0.000 1.224 167 W CA 0.596 57.697 57.345 -0.407 0.000 1.210 167 W CB -0.810 28.226 29.460 -0.708 0.000 1.125 167 W HN 0.213 nan 8.180 nan 0.000 0.572 168 Y N -0.953 119.568 120.300 0.369 0.000 2.531 168 Y HA 0.253 4.805 4.550 0.003 0.000 0.249 168 Y C 1.205 177.325 175.900 0.366 0.000 1.168 168 Y CA -0.815 57.496 58.100 0.351 0.000 1.226 168 Y CB -0.408 38.173 38.460 0.202 0.000 1.177 168 Y HN -0.321 nan 8.280 nan 0.000 0.527 169 R N 1.870 122.542 120.500 0.286 0.000 2.347 169 R HA 0.517 4.860 4.340 0.004 0.000 0.304 169 R C 0.280 176.495 176.300 -0.141 0.000 1.072 169 R CA -0.131 56.026 56.100 0.096 0.000 0.980 169 R CB 0.392 30.695 30.300 0.006 0.000 0.986 169 R HN 0.216 nan 8.270 nan 0.000 0.448 170 A N 6.373 128.981 122.820 -0.354 0.000 2.466 170 A HA 0.182 4.504 4.320 0.004 0.000 0.238 170 A C -1.608 175.573 177.584 -0.673 0.000 1.074 170 A CA -1.147 50.316 52.037 -0.956 0.000 0.774 170 A CB 0.092 18.848 19.000 -0.407 0.000 1.015 170 A HN 0.792 nan 8.150 nan 0.000 0.498 171 P HA -0.137 nan 4.420 nan 0.000 0.220 171 P C 1.044 178.431 177.300 0.145 0.000 1.152 171 P CA 1.289 64.284 63.100 -0.174 0.000 0.812 171 P CB 0.064 31.806 31.700 0.071 0.000 0.792 172 E N 0.945 121.262 120.200 0.195 0.000 2.110 172 E HA -0.152 4.201 4.350 0.004 0.000 0.193 172 E C 2.106 178.785 176.600 0.133 0.000 0.988 172 E CA 1.053 57.662 56.400 0.349 0.000 0.804 172 E CB -1.272 28.671 29.700 0.404 0.000 0.745 172 E HN 0.287 nan 8.360 nan 0.000 0.458 173 I N 1.060 121.589 120.570 -0.068 0.000 2.226 173 I HA -0.244 3.928 4.170 0.004 0.000 0.245 173 I C 2.681 178.767 176.117 -0.052 0.000 1.100 173 I CA 0.977 62.177 61.300 -0.167 0.000 1.374 173 I CB -0.254 37.512 38.000 -0.390 0.000 1.057 173 I HN 0.024 nan 8.210 nan 0.000 0.413 174 L N 0.102 121.294 121.223 -0.051 0.000 2.201 174 L HA -0.139 4.203 4.340 0.004 0.000 0.212 174 L C 2.134 179.027 176.870 0.039 0.000 1.105 174 L CA 0.927 55.749 54.840 -0.029 0.000 0.775 174 L CB -0.281 41.732 42.059 -0.077 0.000 0.913 174 L HN 0.282 nan 8.230 nan 0.000 0.440 175 L N -0.489 120.790 121.223 0.094 0.000 2.591 175 L HA 0.143 4.486 4.340 0.004 0.000 0.228 175 L C 1.413 178.348 176.870 0.108 0.000 1.133 175 L CA 0.555 55.479 54.840 0.140 0.000 0.880 175 L CB -0.318 41.834 42.059 0.155 0.000 1.033 175 L HN 0.484 nan 8.230 nan 0.000 0.450 176 G N -0.558 108.298 108.800 0.093 0.000 2.157 176 G HA2 -0.302 3.660 3.960 0.004 0.000 0.239 176 G HA3 -0.302 3.660 3.960 0.004 0.000 0.239 176 G C 0.375 175.343 174.900 0.112 0.000 0.982 176 G CA 0.008 45.162 45.100 0.089 0.000 0.650 176 G HN 0.342 nan 8.290 nan 0.000 0.527 177 C N 1.209 120.608 119.300 0.165 0.000 2.634 177 C HA 0.526 4.988 4.460 0.004 0.000 0.418 177 C C 1.885 177.004 174.990 0.215 0.000 1.373 177 C CA 0.392 59.535 59.018 0.207 0.000 1.756 177 C CB 0.325 28.242 27.740 0.295 0.000 2.589 177 C HN 0.403 nan 8.230 nan 0.000 0.602 178 K N 3.702 124.124 120.400 0.037 0.000 2.323 178 K HA 0.063 4.385 4.320 0.004 0.000 0.197 178 K C 0.397 176.703 176.600 -0.490 0.000 1.043 178 K CA 1.244 57.401 56.287 -0.217 0.000 0.997 178 K CB -0.040 32.210 32.500 -0.417 0.000 0.807 178 K HN 0.872 nan 8.250 nan 0.000 0.497 179 Y N 1.187 121.425 120.300 -0.103 0.000 2.756 179 Y HA 0.094 4.647 4.550 0.004 0.000 0.300 179 Y C -0.023 175.786 175.900 -0.151 0.000 1.113 179 Y CA -1.444 56.548 58.100 -0.178 0.000 1.291 179 Y CB -0.316 38.111 38.460 -0.054 0.000 1.175 179 Y HN -0.042 nan 8.280 nan 0.000 0.534 180 Y N -0.540 119.854 120.300 0.157 0.000 2.511 180 Y HA 0.387 4.939 4.550 0.004 0.000 0.347 180 Y C 0.604 176.567 175.900 0.104 0.000 1.257 180 Y CA -1.200 56.978 58.100 0.130 0.000 1.469 180 Y CB 0.235 38.757 38.460 0.102 0.000 1.353 180 Y HN 0.069 nan 8.280 nan 0.000 0.617 181 S N -0.535 115.336 115.700 0.284 0.000 2.801 181 S HA 0.315 4.787 4.470 0.004 0.000 0.312 181 S C 1.042 175.700 174.600 0.097 0.000 1.112 181 S CA -0.229 58.055 58.200 0.141 0.000 0.943 181 S CB 0.775 64.036 63.200 0.101 0.000 1.269 181 S HN 0.999 nan 8.310 nan 0.000 0.558 182 T N -1.827 112.681 114.554 -0.077 0.000 2.977 182 T HA -0.022 4.330 4.350 0.004 0.000 0.271 182 T C 1.893 176.498 174.700 -0.157 0.000 1.105 182 T CA 1.177 63.042 62.100 -0.391 0.000 1.116 182 T CB -1.055 67.345 68.868 -0.780 0.000 0.878 182 T HN 0.950 nan 8.240 nan 0.000 0.509 183 A N 1.844 124.677 122.820 0.021 0.000 2.019 183 A HA 0.068 4.390 4.320 0.004 0.000 0.219 183 A C 2.686 180.379 177.584 0.182 0.000 1.164 183 A CA 1.626 53.735 52.037 0.120 0.000 0.644 183 A CB -1.102 17.969 19.000 0.118 0.000 0.805 183 A HN 0.871 nan 8.150 nan 0.000 0.449 184 V N -1.792 118.219 119.914 0.161 0.000 2.490 184 V HA -0.223 3.900 4.120 0.004 0.000 0.250 184 V C 1.641 177.879 176.094 0.239 0.000 1.061 184 V CA 2.489 64.887 62.300 0.163 0.000 1.064 184 V CB -0.791 31.064 31.823 0.054 0.000 0.670 184 V HN 0.421 nan 8.190 nan 0.000 0.461 185 D N 0.574 121.126 120.400 0.253 0.000 2.178 185 D HA -0.037 4.605 4.640 0.004 0.000 0.202 185 D C 2.228 178.692 176.300 0.273 0.000 0.974 185 D CA 1.381 55.547 54.000 0.277 0.000 0.841 185 D CB -0.095 40.963 40.800 0.430 0.000 0.953 185 D HN 0.433 nan 8.370 nan 0.000 0.478 186 I N 0.535 121.281 120.570 0.294 0.000 2.286 186 I HA -0.213 3.959 4.170 0.004 0.000 0.248 186 I C 2.363 178.615 176.117 0.225 0.000 1.115 186 I CA 0.724 62.164 61.300 0.233 0.000 1.392 186 I CB -0.931 37.198 38.000 0.215 0.000 1.065 186 I HN 0.275 nan 8.210 nan 0.000 0.418 187 W N 2.285 123.653 121.300 0.114 0.000 2.354 187 W HA -0.229 4.433 4.660 0.003 0.000 0.315 187 W C 2.566 179.179 176.519 0.158 0.000 1.206 187 W CA 1.931 59.345 57.345 0.116 0.000 1.290 187 W CB -0.451 29.067 29.460 0.097 0.000 1.152 187 W HN 0.091 nan 8.180 nan 0.000 0.489 188 S N 1.488 117.447 115.700 0.433 0.000 2.365 188 S HA -0.261 4.211 4.470 0.004 0.000 0.225 188 S C 1.737 176.448 174.600 0.185 0.000 1.039 188 S CA 1.744 60.153 58.200 0.348 0.000 1.033 188 S CB -1.005 62.349 63.200 0.256 0.000 0.887 188 S HN 0.277 nan 8.310 nan 0.000 0.447 189 L N 2.144 123.444 121.223 0.128 0.000 2.046 189 L HA 0.050 4.393 4.340 0.004 0.000 0.208 189 L C 2.293 179.232 176.870 0.115 0.000 1.077 189 L CA 1.928 56.824 54.840 0.093 0.000 0.747 189 L CB -1.347 40.762 42.059 0.084 0.000 0.896 189 L HN 0.310 nan 8.230 nan 0.000 0.432 190 G N -1.347 107.490 108.800 0.061 0.000 2.442 190 G HA2 -0.276 3.686 3.960 0.004 0.000 0.219 190 G HA3 -0.276 3.686 3.960 0.004 0.000 0.219 190 G C 1.575 176.458 174.900 -0.027 0.000 1.141 190 G CA 1.040 46.163 45.100 0.039 0.000 0.763 190 G HN 0.540 nan 8.290 nan 0.000 0.554 191 C N 0.281 119.537 119.300 -0.073 0.000 2.440 191 C HA 0.102 4.564 4.460 0.004 0.000 0.278 191 C C 2.797 177.868 174.990 0.134 0.000 1.295 191 C CA 0.291 59.293 59.018 -0.027 0.000 1.738 191 C CB -0.897 26.952 27.740 0.182 0.000 1.987 191 C HN 0.472 nan 8.230 nan 0.000 0.492 192 I N 0.123 120.818 120.570 0.208 0.000 2.394 192 I HA -0.192 3.980 4.170 0.004 0.000 0.251 192 I C 2.362 178.600 176.117 0.201 0.000 1.136 192 I CA 1.522 62.927 61.300 0.175 0.000 1.425 192 I CB -0.524 37.504 38.000 0.046 0.000 1.079 192 I HN 0.389 nan 8.210 nan 0.000 0.425 193 F N 1.851 121.817 119.950 0.026 0.000 2.102 193 F HA -0.275 4.254 4.527 0.004 0.000 0.298 193 F C 2.570 178.364 175.800 -0.011 0.000 1.105 193 F CA 1.282 59.301 58.000 0.033 0.000 1.239 193 F CB 0.038 39.047 39.000 0.015 0.000 0.991 193 F HN 0.030 nan 8.300 nan 0.000 0.474 194 A N 0.226 122.960 122.820 -0.143 0.000 1.877 194 A HA -0.270 4.053 4.320 0.004 0.000 0.216 194 A C 2.123 179.590 177.584 -0.195 0.000 1.186 194 A CA 1.853 53.685 52.037 -0.341 0.000 0.620 194 A CB -1.058 17.707 19.000 -0.390 0.000 0.822 194 A HN 0.611 nan 8.150 nan 0.000 0.443 195 E N -0.672 119.482 120.200 -0.077 0.000 2.110 195 E HA -0.187 4.165 4.350 0.004 0.000 0.193 195 E C 2.061 178.668 176.600 0.012 0.000 0.988 195 E CA 1.276 57.662 56.400 -0.024 0.000 0.804 195 E CB -0.197 29.554 29.700 0.085 0.000 0.745 195 E HN 0.654 nan 8.360 nan 0.000 0.458 196 M N 0.008 119.652 119.600 0.074 0.000 2.117 196 M HA -0.169 4.313 4.480 0.004 0.000 0.262 196 M C 2.338 178.669 176.300 0.053 0.000 1.065 196 M CA 1.106 56.469 55.300 0.105 0.000 1.114 196 M CB -0.092 32.641 32.600 0.221 0.000 1.361 196 M HN 0.099 nan 8.290 nan 0.000 0.408 197 V N 0.188 120.107 119.914 0.008 0.000 2.295 197 V HA -0.228 3.894 4.120 0.004 0.000 0.246 197 V C 2.488 178.539 176.094 -0.071 0.000 1.049 197 V CA 2.371 64.646 62.300 -0.043 0.000 1.024 197 V CB -1.051 30.671 31.823 -0.169 0.000 0.648 197 V HN 0.644 nan 8.190 nan 0.000 0.447 198 T N -3.312 111.179 114.554 -0.104 0.000 3.044 198 T HA 0.101 4.453 4.350 0.004 0.000 0.250 198 T C 0.971 175.621 174.700 -0.083 0.000 1.081 198 T CA 0.169 62.204 62.100 -0.108 0.000 1.040 198 T CB -0.008 68.766 68.868 -0.157 0.000 0.962 198 T HN 0.500 nan 8.240 nan 0.000 0.506 199 R N 0.304 120.767 120.500 -0.061 0.000 3.774 199 R HA -0.095 4.248 4.340 0.004 0.000 0.320 199 R C -0.445 175.824 176.300 -0.052 0.000 1.175 199 R CA 0.401 56.475 56.100 -0.044 0.000 0.849 199 R CB -1.939 28.336 30.300 -0.042 0.000 1.365 199 R HN 0.444 nan 8.270 nan 0.000 0.502 200 R N -0.458 119.996 120.500 -0.077 0.000 2.643 200 R HA 0.587 4.929 4.340 0.004 0.000 0.269 200 R C -0.650 175.564 176.300 -0.142 0.000 1.037 200 R CA -0.217 55.819 56.100 -0.106 0.000 0.894 200 R CB 1.931 32.144 30.300 -0.146 0.000 1.238 200 R HN 0.157 nan 8.270 nan 0.000 0.459 201 A N 1.978 124.690 122.820 -0.180 0.000 2.425 201 A HA 0.089 4.411 4.320 0.004 0.000 0.242 201 A C 0.952 178.312 177.584 -0.374 0.000 1.077 201 A CA -0.190 51.707 52.037 -0.233 0.000 0.781 201 A CB 0.303 19.029 19.000 -0.456 0.000 1.020 201 A HN 0.680 nan 8.150 nan 0.000 0.494 202 L N 1.104 122.070 121.223 -0.428 0.000 2.023 202 L HA 0.206 4.549 4.340 0.004 0.000 0.205 202 L C 0.409 176.832 176.870 -0.744 0.000 1.073 202 L CA 1.732 56.149 54.840 -0.705 0.000 0.745 202 L CB -0.370 41.110 42.059 -0.965 0.000 0.900 202 L HN 0.612 nan 8.230 nan 0.000 0.435 203 F N 1.427 121.173 119.950 -0.340 0.000 2.453 203 F HA 0.377 4.906 4.527 0.003 0.000 0.358 203 F C -2.049 173.399 175.800 -0.586 0.000 1.129 203 F CA -1.788 56.004 58.000 -0.346 0.000 1.200 203 F CB 0.745 39.648 39.000 -0.162 0.000 1.431 203 F HN 0.034 nan 8.300 nan 0.000 0.503 204 P HA 0.145 nan 4.420 nan 0.000 0.225 204 P C 0.460 177.367 177.300 -0.656 0.000 1.830 204 P CA 0.143 62.310 63.100 -1.555 0.000 1.051 204 P CB 0.478 31.263 31.700 -1.524 0.000 1.929 205 G N 2.216 110.875 108.800 -0.235 0.000 2.544 205 G HA2 0.179 4.141 3.960 0.004 0.000 0.242 205 G HA3 0.179 4.141 3.960 0.004 0.000 0.242 205 G C 0.337 175.331 174.900 0.156 0.000 1.247 205 G CA -0.379 44.715 45.100 -0.010 0.000 0.840 205 G HN 0.336 nan 8.290 nan 0.000 0.578 206 D N -1.785 118.660 120.400 0.076 0.000 2.501 206 D HA 0.205 4.847 4.640 0.004 0.000 0.224 206 D C 0.623 176.949 176.300 0.043 0.000 1.202 206 D CA 0.127 54.194 54.000 0.112 0.000 0.829 206 D CB 0.198 41.055 40.800 0.095 0.000 1.023 206 D HN 0.501 nan 8.370 nan 0.000 0.499 207 S N -1.629 114.073 115.700 0.005 0.000 2.636 207 S HA 0.263 4.736 4.470 0.004 0.000 0.266 207 S C 0.347 174.901 174.600 -0.075 0.000 1.147 207 S CA -0.830 57.349 58.200 -0.035 0.000 0.815 207 S CB 1.322 64.489 63.200 -0.055 0.000 1.119 207 S HN -0.137 nan 8.310 nan 0.000 0.470 208 E N -0.181 119.963 120.200 -0.092 0.000 2.107 208 E HA -0.051 4.302 4.350 0.004 0.000 0.191 208 E C 1.529 177.993 176.600 -0.226 0.000 0.982 208 E CA 1.055 57.382 56.400 -0.121 0.000 0.809 208 E CB -0.209 29.439 29.700 -0.087 0.000 0.756 208 E HN 0.536 nan 8.360 nan 0.000 0.459 209 I N 1.852 122.255 120.570 -0.278 0.000 2.353 209 I HA -0.203 3.969 4.170 0.004 0.000 0.248 209 I C 1.897 177.637 176.117 -0.627 0.000 1.119 209 I CA 1.365 62.343 61.300 -0.536 0.000 1.417 209 I CB -0.098 37.581 38.000 -0.535 0.000 1.078 209 I HN -0.055 nan 8.210 nan 0.000 0.421 210 D N -0.696 119.502 120.400 -0.336 0.000 2.144 210 D HA -0.262 4.380 4.640 0.004 0.000 0.200 210 D C 2.137 178.310 176.300 -0.210 0.000 0.978 210 D CA 1.049 54.921 54.000 -0.212 0.000 0.833 210 D CB 0.007 40.744 40.800 -0.104 0.000 0.961 210 D HN 0.312 nan 8.370 nan 0.000 0.470 211 Q N -0.240 119.437 119.800 -0.204 0.000 2.050 211 Q HA -0.099 4.243 4.340 0.004 0.000 0.202 211 Q C 1.996 177.809 176.000 -0.311 0.000 0.980 211 Q CA 1.145 56.841 55.803 -0.178 0.000 0.840 211 Q CB -0.617 28.061 28.738 -0.100 0.000 0.898 211 Q HN 0.371 nan 8.270 nan 0.000 0.424 212 L N -0.475 120.492 121.223 -0.426 0.000 2.046 212 L HA -0.062 4.280 4.340 0.004 0.000 0.208 212 L C 2.038 178.395 176.870 -0.855 0.000 1.077 212 L CA 1.762 56.181 54.840 -0.702 0.000 0.747 212 L CB -0.541 41.050 42.059 -0.779 0.000 0.896 212 L HN 0.391 nan 8.230 nan 0.000 0.432 213 F N -1.236 118.260 119.950 -0.758 0.000 2.325 213 F HA -0.131 4.399 4.527 0.004 0.000 0.299 213 F C 2.519 177.945 175.800 -0.624 0.000 1.090 213 F CA 0.073 57.688 58.000 -0.642 0.000 1.392 213 F CB -0.082 38.744 39.000 -0.290 0.000 1.053 213 F HN 0.035 nan 8.300 nan 0.000 0.521 214 R N 0.614 120.951 120.500 -0.272 0.000 2.092 214 R HA -0.121 4.221 4.340 0.004 0.000 0.231 214 R C 2.106 178.225 176.300 -0.301 0.000 1.119 214 R CA 1.167 57.120 56.100 -0.245 0.000 0.970 214 R CB -0.292 29.929 30.300 -0.131 0.000 0.864 214 R HN 0.305 nan 8.270 nan 0.000 0.440 215 I N -0.089 120.165 120.570 -0.526 0.000 2.127 215 I HA -0.315 3.858 4.170 0.004 0.000 0.241 215 I C 1.961 178.076 176.117 -0.002 0.000 1.075 215 I CA 1.659 62.565 61.300 -0.656 0.000 1.334 215 I CB -0.367 37.370 38.000 -0.437 0.000 1.040 215 I HN 0.157 nan 8.210 nan 0.000 0.405 216 F N 0.450 120.351 119.950 -0.082 0.000 2.186 216 F HA -0.165 4.365 4.527 0.005 0.000 0.299 216 F C 2.825 178.571 175.800 -0.089 0.000 1.090 216 F CA 0.481 58.523 58.000 0.071 0.000 1.307 216 F CB -0.321 38.776 39.000 0.161 0.000 1.019 216 F HN -0.051 nan 8.300 nan 0.000 0.489 217 R N -0.085 120.219 120.500 -0.326 0.000 2.120 217 R HA -0.114 4.228 4.340 0.004 0.000 0.234 217 R C 2.001 178.213 176.300 -0.146 0.000 1.123 217 R CA 1.811 57.579 56.100 -0.553 0.000 0.975 217 R CB -0.356 29.476 30.300 -0.779 0.000 0.866 217 R HN 0.183 nan 8.270 nan 0.000 0.446 218 T N 0.245 114.790 114.554 -0.015 0.000 2.901 218 T HA 0.097 4.449 4.350 0.004 0.000 0.252 218 T C 1.489 176.256 174.700 0.112 0.000 1.035 218 T CA 0.588 62.722 62.100 0.056 0.000 1.142 218 T CB 0.204 69.201 68.868 0.214 0.000 0.869 218 T HN 0.106 nan 8.240 nan 0.000 0.442 219 L N 0.700 122.041 121.223 0.198 0.000 2.607 219 L HA 0.377 4.719 4.340 0.004 0.000 0.228 219 L C 1.118 178.221 176.870 0.388 0.000 1.123 219 L CA -0.318 54.673 54.840 0.253 0.000 0.890 219 L CB -0.471 41.663 42.059 0.126 0.000 1.103 219 L HN 0.426 nan 8.230 nan 0.000 0.468 220 G N 0.307 109.321 108.800 0.356 0.000 2.716 220 G HA2 -0.207 3.756 3.960 0.004 0.000 0.686 220 G HA3 -0.207 3.756 3.960 0.004 0.000 0.686 220 G C -0.208 174.872 174.900 0.299 0.000 1.337 220 G CA -0.795 44.505 45.100 0.332 0.000 0.829 220 G HN -0.014 nan 8.290 nan 0.000 0.599 221 T N 4.670 119.307 114.554 0.138 0.000 2.817 221 T HA 0.450 4.802 4.350 0.004 0.000 0.295 221 T C -1.311 173.188 174.700 -0.336 0.000 0.958 221 T CA 0.215 62.135 62.100 -0.300 0.000 1.157 221 T CB 1.015 69.765 68.868 -0.197 0.000 0.898 221 T HN 0.642 nan 8.240 nan 0.000 0.536 222 P HA 0.272 nan 4.420 nan 0.000 0.271 222 P C -0.843 176.336 177.300 -0.202 0.000 1.218 222 P CA -0.278 62.513 63.100 -0.515 0.000 0.780 222 P CB 0.803 32.041 31.700 -0.771 0.000 0.901 223 D N -0.312 120.032 120.400 -0.093 0.000 2.798 223 D HA 0.146 4.789 4.640 0.004 0.000 0.308 223 D C 0.758 177.019 176.300 -0.064 0.000 1.187 223 D CA -0.557 53.394 54.000 -0.082 0.000 1.033 223 D CB 0.050 40.830 40.800 -0.034 0.000 1.445 223 D HN 0.098 nan 8.370 nan 0.000 0.550 224 E N -0.466 119.681 120.200 -0.088 0.000 2.265 224 E HA -0.049 4.304 4.350 0.004 0.000 0.196 224 E C 1.993 178.600 176.600 0.012 0.000 0.996 224 E CA 0.606 56.973 56.400 -0.055 0.000 0.832 224 E CB -0.103 29.550 29.700 -0.078 0.000 0.756 224 E HN 0.354 nan 8.360 nan 0.000 0.491 225 V N 0.625 120.551 119.914 0.019 0.000 2.307 225 V HA -0.152 3.971 4.120 0.004 0.000 0.245 225 V C 2.349 178.487 176.094 0.072 0.000 1.045 225 V CA 1.521 63.844 62.300 0.039 0.000 1.024 225 V CB -0.345 31.499 31.823 0.035 0.000 0.651 225 V HN 0.128 nan 8.190 nan 0.000 0.449 226 V N -1.961 118.017 119.914 0.107 0.000 3.354 226 V HA 0.107 4.229 4.120 0.004 0.000 0.258 226 V C 0.267 176.501 176.094 0.234 0.000 1.159 226 V CA 0.454 62.846 62.300 0.154 0.000 1.125 226 V CB 0.600 32.547 31.823 0.206 0.000 0.774 226 V HN 0.721 nan 8.190 nan 0.000 0.464 227 W N 2.593 123.892 121.300 -0.002 0.000 2.330 227 W HA 0.495 5.157 4.660 0.003 0.000 0.286 227 W C -3.158 173.339 176.519 -0.037 0.000 1.019 227 W CA -3.283 54.063 57.345 0.001 0.000 1.485 227 W CB 0.577 30.022 29.460 -0.026 0.000 1.457 227 W HN 0.136 nan 8.180 nan 0.000 0.359 228 P HA 0.170 nan 4.420 nan 0.000 0.262 228 P C 0.923 178.260 177.300 0.061 0.000 1.182 228 P CA 2.714 65.882 63.100 0.114 0.000 0.761 228 P CB 0.690 32.456 31.700 0.110 0.000 0.795 229 G N 1.997 110.742 108.800 -0.092 0.000 2.241 229 G HA2 -0.329 3.634 3.960 0.004 0.000 0.244 229 G HA3 -0.329 3.634 3.960 0.004 0.000 0.244 229 G C 1.093 175.763 174.900 -0.384 0.000 0.998 229 G CA 0.177 45.180 45.100 -0.161 0.000 0.621 229 G HN 0.510 nan 8.290 nan 0.000 0.519 230 V N 2.081 121.598 119.914 -0.662 0.000 2.469 230 V HA -0.133 3.990 4.120 0.004 0.000 0.251 230 V C 3.048 178.610 176.094 -0.886 0.000 1.064 230 V CA 3.854 65.533 62.300 -1.036 0.000 1.066 230 V CB -0.571 30.519 31.823 -1.222 0.000 0.667 230 V HN 1.107 nan 8.190 nan 0.000 0.461 231 T N -2.424 111.605 114.554 -0.875 0.000 3.072 231 T HA -0.101 4.251 4.350 0.004 0.000 0.266 231 T C 1.639 176.016 174.700 -0.537 0.000 1.127 231 T CA 1.323 62.758 62.100 -1.108 0.000 1.107 231 T CB -0.365 68.070 68.868 -0.723 0.000 0.910 231 T HN 0.675 nan 8.240 nan 0.000 0.513 232 S N -0.151 115.343 115.700 -0.343 0.000 2.540 232 S HA 0.374 4.846 4.470 0.004 0.000 0.218 232 S C 0.607 175.140 174.600 -0.111 0.000 0.977 232 S CA -0.822 57.276 58.200 -0.170 0.000 0.918 232 S CB -0.660 62.463 63.200 -0.128 0.000 0.806 232 S HN 0.465 nan 8.310 nan 0.000 0.496 233 M N 1.693 121.208 119.600 -0.142 0.000 2.226 233 M HA 0.261 4.743 4.480 0.004 0.000 0.324 233 M C -1.602 174.714 176.300 0.026 0.000 1.112 233 M CA -1.755 53.516 55.300 -0.048 0.000 1.176 233 M CB 0.299 32.852 32.600 -0.080 0.000 1.430 233 M HN -0.035 nan 8.290 nan 0.000 0.462 234 P HA -0.157 nan 4.420 nan 0.000 0.216 234 P C 0.057 177.386 177.300 0.048 0.000 1.150 234 P CA 1.358 64.481 63.100 0.038 0.000 0.837 234 P CB 0.208 31.931 31.700 0.038 0.000 0.786 235 D N -3.693 116.756 120.400 0.081 0.000 2.395 235 D HA 0.039 4.682 4.640 0.004 0.000 0.213 235 D C 0.151 176.520 176.300 0.115 0.000 1.110 235 D CA -0.260 53.791 54.000 0.086 0.000 0.835 235 D CB -0.421 40.440 40.800 0.101 0.000 0.965 235 D HN 0.197 nan 8.370 nan 0.000 0.505 236 Y N 2.453 122.753 120.300 -0.000 0.000 2.425 236 Y HA 0.109 4.661 4.550 0.004 0.000 0.331 236 Y C 0.081 175.738 175.900 -0.405 0.000 1.157 236 Y CA 0.122 58.185 58.100 -0.062 0.000 1.372 236 Y CB 0.431 38.843 38.460 -0.081 0.000 1.253 236 Y HN -0.361 nan 8.280 nan 0.000 0.536 237 K N 7.378 126.722 120.400 -1.759 0.000 2.378 237 K HA 0.261 4.583 4.320 0.004 0.000 0.252 237 K C -2.440 173.432 176.600 -1.213 0.000 0.931 237 K CA -1.851 53.754 56.287 -1.136 0.000 0.794 237 K CB 2.003 33.999 32.500 -0.840 0.000 1.181 237 K HN 0.343 nan 8.250 nan 0.000 0.425 238 P HA -0.149 nan 4.420 nan 0.000 0.225 238 P C 0.915 178.095 177.300 -0.200 0.000 1.148 238 P CA 1.078 64.077 63.100 -0.168 0.000 0.779 238 P CB 0.214 31.893 31.700 -0.035 0.000 0.780 239 S N -2.508 113.035 115.700 -0.261 0.000 2.603 239 S HA 0.043 4.516 4.470 0.004 0.000 0.220 239 S C 0.565 175.141 174.600 -0.039 0.000 0.967 239 S CA -0.302 57.817 58.200 -0.135 0.000 0.920 239 S CB -1.092 62.051 63.200 -0.095 0.000 0.773 239 S HN -0.162 nan 8.310 nan 0.000 0.529 240 F N 3.554 123.427 119.950 -0.128 0.000 2.602 240 F HA 0.358 4.888 4.527 0.004 0.000 0.367 240 F C -2.019 173.625 175.800 -0.259 0.000 1.126 240 F CA -2.594 55.362 58.000 -0.073 0.000 1.321 240 F CB -0.611 38.382 39.000 -0.011 0.000 1.094 240 F HN 0.058 nan 8.300 nan 0.000 0.594 241 P HA 0.084 nan 4.420 nan 0.000 0.269 241 P C -1.089 175.807 177.300 -0.674 0.000 1.209 241 P CA -0.175 62.470 63.100 -0.757 0.000 0.776 241 P CB 0.394 31.208 31.700 -1.477 0.000 0.876 242 K N 2.739 122.819 120.400 -0.533 0.000 2.299 242 K HA 0.271 4.593 4.320 0.004 0.000 0.268 242 K C -0.630 175.829 176.600 -0.236 0.000 1.075 242 K CA -0.315 55.810 56.287 -0.270 0.000 0.936 242 K CB 0.896 33.307 32.500 -0.147 0.000 1.228 242 K HN 0.482 nan 8.250 nan 0.000 0.454 243 W N 1.189 122.471 121.300 -0.031 0.000 2.570 243 W HA 0.448 5.110 4.660 0.004 0.000 0.337 243 W C 0.234 176.771 176.519 0.030 0.000 1.067 243 W CA -1.112 56.234 57.345 0.002 0.000 1.229 243 W CB 1.522 30.993 29.460 0.019 0.000 1.355 243 W HN 0.470 nan 8.180 nan 0.000 0.555 244 A N 2.964 125.949 122.820 0.274 0.000 2.354 244 A HA 0.406 4.728 4.320 0.004 0.000 0.269 244 A C 0.323 178.022 177.584 0.191 0.000 1.109 244 A CA -0.502 51.646 52.037 0.185 0.000 0.800 244 A CB 0.381 19.462 19.000 0.134 0.000 1.045 244 A HN 0.697 nan 8.150 nan 0.000 0.489 245 R N 1.191 121.798 120.500 0.178 0.000 2.694 245 R HA 0.162 4.504 4.340 0.004 0.000 0.268 245 R C -0.495 175.886 176.300 0.134 0.000 1.061 245 R CA -0.104 56.105 56.100 0.182 0.000 1.133 245 R CB 0.345 30.772 30.300 0.210 0.000 1.020 245 R HN 0.759 nan 8.270 nan 0.000 0.475 246 Q N 1.513 121.375 119.800 0.103 0.000 2.215 246 Q HA 0.204 4.547 4.340 0.004 0.000 0.256 246 Q C -0.926 175.123 176.000 0.081 0.000 0.972 246 Q CA -0.581 55.255 55.803 0.055 0.000 0.889 246 Q CB 1.329 30.055 28.738 -0.018 0.000 1.281 246 Q HN 0.600 nan 8.270 nan 0.000 0.456 247 D N 0.601 121.041 120.400 0.067 0.000 2.382 247 D HA 0.043 4.686 4.640 0.004 0.000 0.245 247 D C 0.631 177.000 176.300 0.115 0.000 1.120 247 D CA 0.163 54.236 54.000 0.121 0.000 0.890 247 D CB 0.431 41.274 40.800 0.072 0.000 1.201 247 D HN 0.418 nan 8.370 nan 0.000 0.433 248 F N 0.617 120.540 119.950 -0.044 0.000 2.451 248 F HA -0.184 4.346 4.527 0.004 0.000 0.299 248 F C 2.565 178.306 175.800 -0.098 0.000 1.101 248 F CA 0.638 58.586 58.000 -0.086 0.000 1.436 248 F CB 0.104 39.041 39.000 -0.104 0.000 1.074 248 F HN 0.316 nan 8.300 nan 0.000 0.553 249 S N -0.033 115.720 115.700 0.089 0.000 2.419 249 S HA -0.253 4.220 4.470 0.004 0.000 0.233 249 S C 1.829 176.406 174.600 -0.039 0.000 1.016 249 S CA 1.271 59.480 58.200 0.016 0.000 0.974 249 S CB -0.393 62.819 63.200 0.020 0.000 0.786 249 S HN 0.466 nan 8.310 nan 0.000 0.492 250 K N 0.664 121.029 120.400 -0.058 0.000 2.361 250 K HA 0.226 4.548 4.320 0.004 0.000 0.196 250 K C 1.568 178.072 176.600 -0.159 0.000 1.039 250 K CA 0.535 56.768 56.287 -0.090 0.000 1.001 250 K CB 0.072 32.529 32.500 -0.072 0.000 0.795 250 K HN 0.281 nan 8.250 nan 0.000 0.495 251 V N 0.661 120.433 119.914 -0.237 0.000 2.446 251 V HA -0.062 4.061 4.120 0.004 0.000 0.244 251 V C 1.030 176.931 176.094 -0.321 0.000 1.039 251 V CA 1.200 63.287 62.300 -0.354 0.000 1.045 251 V CB 0.789 32.234 31.823 -0.630 0.000 0.681 251 V HN 0.319 nan 8.190 nan 0.000 0.459 252 V N -3.056 116.697 119.914 -0.269 0.000 2.468 252 V HA 0.430 4.553 4.120 0.004 0.000 0.256 252 V C -1.745 174.252 176.094 -0.162 0.000 0.998 252 V CA -1.388 60.767 62.300 -0.243 0.000 1.114 252 V CB 0.496 32.130 31.823 -0.316 0.000 1.378 252 V HN 0.190 nan 8.190 nan 0.000 0.573 253 P HA -0.075 nan 4.420 nan 0.000 0.216 253 P C -1.185 176.075 177.300 -0.067 0.000 1.154 253 P CA 2.134 65.184 63.100 -0.084 0.000 0.865 253 P CB -1.101 30.555 31.700 -0.074 0.000 0.789 254 P HA -0.106 nan 4.420 nan 0.000 0.216 254 P C 0.787 178.068 177.300 -0.032 0.000 1.153 254 P CA 0.686 63.757 63.100 -0.047 0.000 0.858 254 P CB -0.393 31.278 31.700 -0.048 0.000 0.789 255 L N 1.231 122.420 121.223 -0.056 0.000 2.453 255 L HA 0.066 4.408 4.340 0.004 0.000 0.272 255 L C 0.456 177.319 176.870 -0.011 0.000 1.182 255 L CA -0.401 54.416 54.840 -0.038 0.000 0.858 255 L CB -0.346 41.624 42.059 -0.148 0.000 1.120 255 L HN -0.028 nan 8.230 nan 0.000 0.474 256 D N 1.776 122.201 120.400 0.041 0.000 2.361 256 D HA -0.007 4.635 4.640 0.004 0.000 0.239 256 D C 0.796 177.109 176.300 0.021 0.000 1.200 256 D CA -0.165 53.866 54.000 0.052 0.000 0.915 256 D CB 0.493 41.356 40.800 0.105 0.000 1.170 256 D HN 0.600 nan 8.370 nan 0.000 0.444 257 E N 0.013 120.227 120.200 0.024 0.000 2.153 257 E HA -0.214 4.139 4.350 0.004 0.000 0.194 257 E C 1.001 177.610 176.600 0.014 0.000 0.988 257 E CA 1.464 57.868 56.400 0.008 0.000 0.811 257 E CB -0.249 29.460 29.700 0.015 0.000 0.746 257 E HN 0.487 nan 8.360 nan 0.000 0.466 258 D N -0.629 119.815 120.400 0.074 0.000 2.097 258 D HA -0.103 4.539 4.640 0.004 0.000 0.195 258 D C 1.830 178.057 176.300 -0.122 0.000 0.989 258 D CA 1.559 55.650 54.000 0.152 0.000 0.827 258 D CB -0.712 40.271 40.800 0.305 0.000 0.966 258 D HN 0.386 nan 8.370 nan 0.000 0.456 259 G N 0.732 109.329 108.800 -0.338 0.000 2.418 259 G HA2 -0.264 3.698 3.960 0.004 0.000 0.217 259 G HA3 -0.264 3.698 3.960 0.004 0.000 0.217 259 G C 1.709 176.334 174.900 -0.457 0.000 1.158 259 G CA 0.366 44.898 45.100 -0.947 0.000 0.771 259 G HN 0.228 nan 8.290 nan 0.000 0.545 260 R N 0.733 121.084 120.500 -0.249 0.000 2.096 260 R HA -0.075 4.267 4.340 0.004 0.000 0.235 260 R C 3.067 179.221 176.300 -0.242 0.000 1.127 260 R CA 1.545 57.547 56.100 -0.164 0.000 0.968 260 R CB -0.379 29.890 30.300 -0.052 0.000 0.861 260 R HN 0.537 nan 8.270 nan 0.000 0.440 261 S N 1.269 116.857 115.700 -0.187 0.000 2.368 261 S HA -0.140 4.332 4.470 0.004 0.000 0.224 261 S C 2.027 176.523 174.600 -0.173 0.000 1.029 261 S CA 1.011 59.132 58.200 -0.132 0.000 0.988 261 S CB -0.283 62.946 63.200 0.047 0.000 0.838 261 S HN 0.256 nan 8.310 nan 0.000 0.462 262 L N 0.916 121.908 121.223 -0.384 0.000 2.056 262 L HA 0.194 4.536 4.340 0.004 0.000 0.207 262 L C 2.275 178.989 176.870 -0.260 0.000 1.078 262 L CA 1.585 56.099 54.840 -0.543 0.000 0.749 262 L CB -0.967 40.501 42.059 -0.984 0.000 0.901 262 L HN 0.432 nan 8.230 nan 0.000 0.433 263 L N -0.499 120.612 121.223 -0.186 0.000 2.093 263 L HA -0.142 4.201 4.340 0.004 0.000 0.208 263 L C 2.666 179.441 176.870 -0.158 0.000 1.085 263 L CA 2.078 56.882 54.840 -0.060 0.000 0.755 263 L CB -0.876 41.138 42.059 -0.076 0.000 0.904 263 L HN 0.565 nan 8.230 nan 0.000 0.435 264 S N -1.448 114.002 115.700 -0.417 0.000 2.382 264 S HA -0.246 4.227 4.470 0.004 0.000 0.228 264 S C 1.855 176.072 174.600 -0.637 0.000 1.027 264 S CA 1.221 59.000 58.200 -0.702 0.000 0.991 264 S CB -0.713 61.882 63.200 -1.009 0.000 0.823 264 S HN 0.663 nan 8.310 nan 0.000 0.469 265 Q N 0.214 119.685 119.800 -0.548 0.000 2.297 265 Q HA 0.194 4.536 4.340 0.004 0.000 0.204 265 Q C 2.010 177.761 176.000 -0.415 0.000 0.962 265 Q CA 0.883 56.267 55.803 -0.698 0.000 0.879 265 Q CB -0.300 28.315 28.738 -0.204 0.000 0.947 265 Q HN 0.642 nan 8.270 nan 0.000 0.462 266 M N -0.250 119.206 119.600 -0.241 0.000 2.447 266 M HA -0.005 4.477 4.480 0.004 0.000 0.264 266 M C 1.081 177.312 176.300 -0.115 0.000 1.095 266 M CA 0.877 56.120 55.300 -0.096 0.000 1.125 266 M CB 0.416 32.995 32.600 -0.034 0.000 1.389 266 M HN 0.112 nan 8.290 nan 0.000 0.459 267 L N -0.912 120.177 121.223 -0.223 0.000 2.791 267 L HA 0.195 4.537 4.340 0.004 0.000 0.239 267 L C -0.116 176.759 176.870 0.007 0.000 1.203 267 L CA -0.369 54.304 54.840 -0.278 0.000 1.002 267 L CB -0.814 41.020 42.059 -0.376 0.000 1.295 267 L HN 0.220 nan 8.230 nan 0.000 0.504 268 H N -1.394 117.716 119.070 0.066 0.000 2.928 268 H HA -0.032 4.526 4.556 0.004 0.000 0.338 268 H C 0.553 175.914 175.328 0.054 0.000 1.047 268 H CA 0.062 56.136 56.048 0.043 0.000 1.435 268 H CB 0.964 30.739 29.762 0.021 0.000 1.428 268 H HN 0.084 nan 8.280 nan 0.000 0.590 269 Y N 0.498 120.876 120.300 0.129 0.000 2.145 269 Y HA -0.195 4.357 4.550 0.004 0.000 0.286 269 Y C 1.491 176.786 175.900 -1.008 0.000 1.145 269 Y CA 0.711 58.632 58.100 -0.300 0.000 1.148 269 Y CB 0.274 38.663 38.460 -0.117 0.000 0.981 269 Y HN 0.645 nan 8.280 nan 0.000 0.507 270 D N 0.180 120.227 120.400 -0.589 0.000 2.371 270 D HA 0.019 4.661 4.640 0.004 0.000 0.256 270 D C -2.062 174.038 176.300 -0.333 0.000 1.193 270 D CA -1.884 51.647 54.000 -0.780 0.000 0.881 270 D CB 1.422 42.060 40.800 -0.270 0.000 1.143 270 D HN 0.032 nan 8.370 nan 0.000 0.473 271 P HA -0.039 nan 4.420 nan 0.000 0.220 271 P C 0.752 178.073 177.300 0.035 0.000 1.148 271 P CA 0.827 63.910 63.100 -0.029 0.000 0.803 271 P CB 0.314 32.050 31.700 0.061 0.000 0.782 272 N N -1.089 117.631 118.700 0.034 0.000 2.331 272 N HA -0.086 4.656 4.740 0.004 0.000 0.180 272 N C 1.348 176.892 175.510 0.056 0.000 1.019 272 N CA 0.850 53.934 53.050 0.056 0.000 0.881 272 N CB -0.022 38.503 38.487 0.063 0.000 0.972 272 N HN -0.105 nan 8.380 nan 0.000 0.435 273 K N 0.255 120.682 120.400 0.046 0.000 2.352 273 K HA 0.102 4.424 4.320 0.004 0.000 0.194 273 K C 0.313 177.019 176.600 0.175 0.000 1.038 273 K CA -0.051 56.278 56.287 0.071 0.000 1.023 273 K CB 0.093 32.587 32.500 -0.010 0.000 0.840 273 K HN 0.156 nan 8.250 nan 0.000 0.519 274 R N 1.531 122.131 120.500 0.167 0.000 2.697 274 R HA 0.016 4.358 4.340 0.004 0.000 0.265 274 R C 0.146 176.541 176.300 0.159 0.000 1.009 274 R CA 0.022 56.240 56.100 0.197 0.000 1.099 274 R CB 0.129 30.524 30.300 0.159 0.000 0.965 274 R HN 0.078 nan 8.270 nan 0.000 0.428 275 I N 3.067 123.714 120.570 0.128 0.000 2.692 275 I HA -0.043 4.129 4.170 0.004 0.000 0.284 275 I C 0.214 176.406 176.117 0.125 0.000 1.159 275 I CA 0.353 61.726 61.300 0.122 0.000 1.423 275 I CB 0.803 38.864 38.000 0.102 0.000 1.380 275 I HN 0.812 nan 8.210 nan 0.000 0.580 276 S N 5.809 121.584 115.700 0.125 0.000 2.617 276 S HA 0.421 4.893 4.470 0.004 0.000 0.269 276 S C 1.069 175.749 174.600 0.135 0.000 1.292 276 S CA -0.207 58.074 58.200 0.134 0.000 1.010 276 S CB 1.687 64.957 63.200 0.116 0.000 0.944 276 S HN 0.830 nan 8.310 nan 0.000 0.536 277 A N 2.106 125.018 122.820 0.153 0.000 1.908 277 A HA -0.121 4.202 4.320 0.004 0.000 0.218 277 A C 2.152 179.763 177.584 0.045 0.000 1.181 277 A CA 1.630 53.718 52.037 0.085 0.000 0.627 277 A CB -0.879 18.143 19.000 0.037 0.000 0.818 277 A HN 0.922 nan 8.150 nan 0.000 0.445 278 K N -0.382 120.050 120.400 0.054 0.000 2.057 278 K HA -0.053 4.270 4.320 0.004 0.000 0.207 278 K C 2.276 178.920 176.600 0.073 0.000 1.049 278 K CA 1.162 57.472 56.287 0.038 0.000 0.931 278 K CB -0.333 32.189 32.500 0.037 0.000 0.714 278 K HN 0.442 nan 8.250 nan 0.000 0.440 279 A N 1.609 124.487 122.820 0.098 0.000 1.968 279 A HA -0.017 4.306 4.320 0.004 0.000 0.217 279 A C 2.383 180.075 177.584 0.179 0.000 1.169 279 A CA 1.511 53.621 52.037 0.123 0.000 0.638 279 A CB -0.516 18.552 19.000 0.114 0.000 0.812 279 A HN 0.312 nan 8.150 nan 0.000 0.446 280 A N -0.029 122.899 122.820 0.180 0.000 1.972 280 A HA -0.038 4.284 4.320 0.004 0.000 0.219 280 A C 2.054 179.869 177.584 0.385 0.000 1.169 280 A CA 1.366 53.564 52.037 0.268 0.000 0.635 280 A CB -0.608 18.515 19.000 0.205 0.000 0.810 280 A HN 0.478 nan 8.150 nan 0.000 0.446 281 L N -1.082 120.256 121.223 0.192 0.000 2.187 281 L HA -0.195 4.148 4.340 0.004 0.000 0.213 281 L C 2.620 179.710 176.870 0.367 0.000 1.100 281 L CA 0.990 55.920 54.840 0.151 0.000 0.765 281 L CB -0.320 41.701 42.059 -0.063 0.000 0.904 281 L HN 0.449 nan 8.230 nan 0.000 0.437 282 A N -2.443 120.561 122.820 0.307 0.000 2.308 282 A HA -0.013 4.309 4.320 0.004 0.000 0.217 282 A C 0.900 178.665 177.584 0.301 0.000 1.216 282 A CA -0.231 51.968 52.037 0.270 0.000 0.864 282 A CB -0.515 18.583 19.000 0.164 0.000 0.902 282 A HN 0.301 nan 8.150 nan 0.000 0.499 283 H N 0.951 120.203 119.070 0.303 0.000 2.871 283 H HA 0.068 4.626 4.556 0.004 0.000 0.355 283 H C -1.733 173.697 175.328 0.170 0.000 1.092 283 H CA -0.899 55.271 56.048 0.203 0.000 1.420 283 H CB 1.075 30.942 29.762 0.175 0.000 1.400 283 H HN 0.018 nan 8.280 nan 0.000 0.604 284 P HA -0.150 nan 4.420 nan 0.000 0.219 284 P C 1.552 178.976 177.300 0.208 0.000 1.146 284 P CA 1.001 64.148 63.100 0.078 0.000 0.808 284 P CB -0.271 31.398 31.700 -0.052 0.000 0.779 285 F N -0.810 119.247 119.950 0.179 0.000 2.236 285 F HA -0.206 4.324 4.527 0.004 0.000 0.302 285 F C 1.218 176.798 175.800 -0.365 0.000 1.073 285 F CA 1.025 58.903 58.000 -0.203 0.000 1.336 285 F CB -0.165 38.456 39.000 -0.632 0.000 1.040 285 F HN -0.180 nan 8.300 nan 0.000 0.507 286 F N -0.112 119.900 119.950 0.103 0.000 2.765 286 F HA 0.072 4.601 4.527 0.004 0.000 0.302 286 F C 2.013 177.698 175.800 -0.192 0.000 1.111 286 F CA 0.071 57.977 58.000 -0.156 0.000 1.359 286 F CB -0.937 38.044 39.000 -0.032 0.000 1.097 286 F HN -0.014 nan 8.300 nan 0.000 0.577 287 Q N 1.568 121.381 119.800 0.021 0.000 2.152 287 Q HA -0.209 4.134 4.340 0.004 0.000 0.206 287 Q C 0.945 176.902 176.000 -0.072 0.000 0.985 287 Q CA 2.094 57.892 55.803 -0.009 0.000 0.863 287 Q CB -0.309 28.430 28.738 0.001 0.000 0.904 287 Q HN 0.421 nan 8.270 nan 0.000 0.422 288 D N -1.223 119.106 120.400 -0.118 0.000 2.643 288 D HA 0.076 4.719 4.640 0.004 0.000 0.244 288 D C -0.349 175.851 176.300 -0.168 0.000 1.257 288 D CA -0.412 53.514 54.000 -0.124 0.000 0.831 288 D CB -0.410 40.327 40.800 -0.105 0.000 1.043 288 D HN 0.081 nan 8.370 nan 0.000 0.488 289 V N 1.310 121.092 119.914 -0.220 0.000 2.740 289 V HA 0.371 4.493 4.120 0.004 0.000 0.303 289 V C 0.530 176.488 176.094 -0.227 0.000 1.054 289 V CA 0.807 62.943 62.300 -0.274 0.000 1.106 289 V CB 0.875 32.395 31.823 -0.505 0.000 0.957 289 V HN 0.650 nan 8.190 nan 0.000 0.486 290 T N 3.170 117.622 114.554 -0.170 0.000 2.693 290 T HA 0.505 4.857 4.350 0.004 0.000 0.278 290 T C -0.542 174.111 174.700 -0.080 0.000 0.994 290 T CA -0.842 61.191 62.100 -0.112 0.000 1.033 290 T CB 1.573 70.389 68.868 -0.086 0.000 1.342 290 T HN 0.586 nan 8.240 nan 0.000 0.538 291 K N 2.031 122.401 120.400 -0.049 0.000 2.753 291 K HA 0.411 4.733 4.320 0.004 0.000 0.185 291 K C -2.610 173.973 176.600 -0.029 0.000 1.071 291 K CA -1.718 54.554 56.287 -0.026 0.000 0.999 291 K CB 0.491 32.991 32.500 0.000 0.000 1.244 291 K HN 0.435 nan 8.250 nan 0.000 0.594 292 P HA 0.018 nan 4.420 nan 0.000 0.273 292 P C -0.586 176.703 177.300 -0.018 0.000 1.250 292 P CA -0.599 62.482 63.100 -0.032 0.000 0.793 292 P CB 0.670 32.346 31.700 -0.041 0.000 1.011 293 V N -2.449 117.472 119.914 0.013 0.000 2.483 293 V HA 0.609 4.731 4.120 0.004 0.000 0.295 293 V C -2.341 173.800 176.094 0.077 0.000 1.035 293 V CA -2.366 59.950 62.300 0.026 0.000 0.896 293 V CB 0.909 32.745 31.823 0.021 0.000 0.986 293 V HN 0.449 nan 8.190 nan 0.000 0.447 294 P HA 0.263 nan 4.420 nan 0.000 0.274 294 P C -0.815 176.564 177.300 0.132 0.000 1.256 294 P CA -0.020 63.121 63.100 0.069 0.000 0.795 294 P CB 0.258 31.706 31.700 -0.419 0.000 1.038 295 H N 0.803 119.971 119.070 0.163 0.000 2.821 295 H HA 0.430 4.988 4.556 0.004 0.000 0.262 295 H C -0.334 175.100 175.328 0.177 0.000 1.402 295 H CA -0.556 55.581 56.048 0.148 0.000 1.293 295 H CB -0.781 29.086 29.762 0.176 0.000 1.533 295 H HN 0.216 nan 8.280 nan 0.000 0.528 296 L N 2.407 123.655 121.223 0.043 0.000 2.322 296 L HA 0.477 4.819 4.340 0.004 0.000 0.279 296 L C 0.741 177.645 176.870 0.057 0.000 1.036 296 L CA -0.749 54.097 54.840 0.011 0.000 0.807 296 L CB 1.875 43.885 42.059 -0.081 0.000 1.226 296 L HN 0.358 nan 8.230 nan 0.000 0.433 297 R N 3.405 123.951 120.500 0.078 0.000 2.310 297 R HA 0.534 4.876 4.340 0.004 0.000 0.316 297 R C -0.796 175.549 176.300 0.076 0.000 1.004 297 R CA -0.442 55.703 56.100 0.075 0.000 0.900 297 R CB 1.046 31.397 30.300 0.085 0.000 1.152 297 R HN 0.563 nan 8.270 nan 0.000 0.513 298 L N 0.000 121.267 121.223 0.074 0.000 2.949 298 L HA 0.000 4.342 4.340 0.004 0.000 0.249 298 L CA 0.000 54.911 54.840 0.118 0.000 0.813 298 L CB 0.000 42.143 42.059 0.140 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502