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 1sw4_1_B DATA FIRST_RESID 6 DATA SEQUENCE ERVVIGSKPF NEQYILANMI AILLEENGYK AEVKEGLGGT LVNYEALKRN DATA SEQUENCE DIQLYVEYTG TAYNVILRKQ PPELWDQQYI FDEVKKGLLE ADGVVVAAKL DATA SEQUENCE GFRDDYALAV RADWAEENGV EKISDLAEFA DQLVFGSDPE FASRPDGLPQ DATA SEQUENCE IKKVYGFEFK EVKQMEPTLM YEAIKNKQVD VIPAYTTDSR VDLFNLKILE DATA SEQUENCE DDKGALPPYD AIIIVNGNTA KDEKLISVLK LLEDRIDTDT MRALNYQYDV DATA SEQUENCE EKKDAREIAM SFLKEQGLVK 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.688 176.600 0.146 0.000 1.382 6 E CA 0.000 56.450 56.400 0.083 0.000 0.976 6 E CB 0.000 29.773 29.700 0.122 0.000 0.812 7 R N 1.402 121.964 120.500 0.104 0.000 2.346 7 R HA 0.596 4.937 4.340 0.002 0.000 0.311 7 R C -1.447 174.897 176.300 0.074 0.000 0.983 7 R CA -0.391 55.762 56.100 0.088 0.000 0.880 7 R CB 1.359 31.691 30.300 0.052 0.000 1.100 7 R HN 0.188 nan 8.270 nan 0.000 0.453 8 V N 5.496 125.448 119.914 0.064 0.000 2.407 8 V HA 0.348 4.470 4.120 0.002 0.000 0.291 8 V C -0.674 175.430 176.094 0.016 0.000 1.018 8 V CA -0.844 61.468 62.300 0.020 0.000 0.842 8 V CB 1.763 33.566 31.823 -0.034 0.000 0.996 8 V HN 0.492 nan 8.190 nan 0.000 0.426 9 V N 6.612 126.534 119.914 0.013 0.000 2.394 9 V HA 0.506 4.628 4.120 0.002 0.000 0.282 9 V C -0.122 175.982 176.094 0.017 0.000 1.031 9 V CA -0.383 61.926 62.300 0.015 0.000 0.881 9 V CB 1.643 33.473 31.823 0.012 0.000 0.982 9 V HN 0.690 nan 8.190 nan 0.000 0.451 10 I N 4.142 124.726 120.570 0.024 0.000 2.339 10 I HA 0.530 4.701 4.170 0.002 0.000 0.290 10 I C 1.059 177.204 176.117 0.046 0.000 0.994 10 I CA -0.025 61.299 61.300 0.040 0.000 1.191 10 I CB 1.527 39.545 38.000 0.031 0.000 1.343 10 I HN 0.719 nan 8.210 nan 0.000 0.458 11 G N 3.961 112.799 108.800 0.063 0.000 2.634 11 G HA2 0.539 4.500 3.960 0.002 0.000 0.255 11 G HA3 0.539 4.500 3.960 0.002 0.000 0.255 11 G C -0.510 174.407 174.900 0.028 0.000 1.205 11 G CA -0.230 44.873 45.100 0.005 0.000 0.884 11 G HN 0.659 nan 8.290 nan 0.000 0.549 12 S N -0.741 114.938 115.700 -0.035 0.000 2.533 12 S HA 0.538 5.009 4.470 0.002 0.000 0.271 12 S C -0.796 173.742 174.600 -0.103 0.000 1.143 12 S CA -1.092 57.069 58.200 -0.065 0.000 0.891 12 S CB 2.103 65.281 63.200 -0.036 0.000 1.105 12 S HN 0.639 nan 8.310 nan 0.000 0.468 13 K N 1.508 121.814 120.400 -0.156 0.000 2.098 13 K HA 0.454 4.775 4.320 0.002 0.000 0.257 13 K C -2.493 173.938 176.600 -0.282 0.000 0.999 13 K CA -2.289 53.944 56.287 -0.091 0.000 0.924 13 K CB 0.464 33.028 32.500 0.106 0.000 1.028 13 K HN 0.426 nan 8.250 nan 0.000 0.466 14 P HA 0.128 nan 4.420 nan 0.000 0.225 14 P C -1.443 175.906 177.300 0.081 0.000 1.830 14 P CA -0.121 63.004 63.100 0.042 0.000 1.051 14 P CB -0.582 31.255 31.700 0.228 0.000 1.929 15 F N -0.925 118.691 119.950 -0.558 0.000 2.741 15 F HA 0.380 4.908 4.527 0.002 0.000 0.311 15 F C 1.001 176.455 175.800 -0.577 0.000 1.149 15 F CA -1.307 56.482 58.000 -0.352 0.000 0.930 15 F CB -0.274 38.669 39.000 -0.095 0.000 1.312 15 F HN -0.140 nan 8.300 nan 0.000 0.450 16 N N 1.039 119.720 118.700 -0.032 0.000 2.150 16 N HA -0.381 4.360 4.740 0.002 0.000 0.196 16 N C 1.171 176.486 175.510 -0.326 0.000 0.982 16 N CA 2.464 55.374 53.050 -0.234 0.000 0.896 16 N CB -1.080 37.431 38.487 0.040 0.000 1.077 16 N HN 0.912 nan 8.380 nan 0.000 0.621 17 E N -0.336 119.795 120.200 -0.114 0.000 2.208 17 E HA -0.172 4.179 4.350 0.002 0.000 0.193 17 E C 1.647 178.131 176.600 -0.193 0.000 0.988 17 E CA 0.760 57.102 56.400 -0.097 0.000 0.828 17 E CB -0.254 29.491 29.700 0.077 0.000 0.763 17 E HN 0.418 nan 8.360 nan 0.000 0.478 18 Q N 0.346 119.857 119.800 -0.482 0.000 2.050 18 Q HA -0.160 4.181 4.340 0.002 0.000 0.202 18 Q C 2.015 177.813 176.000 -0.337 0.000 0.980 18 Q CA 1.540 57.027 55.803 -0.527 0.000 0.840 18 Q CB -0.469 27.699 28.738 -0.950 0.000 0.898 18 Q HN 0.479 nan 8.270 nan 0.000 0.424 19 Y N 0.574 120.705 120.300 -0.281 0.000 2.145 19 Y HA -0.159 4.393 4.550 0.002 0.000 0.286 19 Y C 2.339 178.129 175.900 -0.182 0.000 1.145 19 Y CA 0.565 58.522 58.100 -0.238 0.000 1.148 19 Y CB -0.828 37.407 38.460 -0.374 0.000 0.981 19 Y HN 0.051 nan 8.280 nan 0.000 0.507 20 I N -0.623 119.905 120.570 -0.070 0.000 2.179 20 I HA -0.290 3.881 4.170 0.002 0.000 0.242 20 I C 2.140 178.242 176.117 -0.025 0.000 1.088 20 I CA 1.361 62.633 61.300 -0.048 0.000 1.357 20 I CB -0.495 37.451 38.000 -0.089 0.000 1.051 20 I HN 0.154 nan 8.210 nan 0.000 0.409 21 L N 0.238 121.435 121.223 -0.043 0.000 2.156 21 L HA -0.097 4.244 4.340 0.002 0.000 0.208 21 L C 2.783 179.654 176.870 0.000 0.000 1.095 21 L CA 0.983 55.815 54.840 -0.014 0.000 0.770 21 L CB -0.651 41.412 42.059 0.005 0.000 0.914 21 L HN 0.210 nan 8.230 nan 0.000 0.439 22 A N 0.057 122.874 122.820 -0.005 0.000 1.930 22 A HA -0.186 4.135 4.320 0.002 0.000 0.217 22 A C 2.095 179.696 177.584 0.029 0.000 1.175 22 A CA 1.559 53.605 52.037 0.014 0.000 0.627 22 A CB -0.506 18.510 19.000 0.026 0.000 0.815 22 A HN 0.414 nan 8.150 nan 0.000 0.443 23 N N -0.842 117.880 118.700 0.037 0.000 2.188 23 N HA -0.106 4.635 4.740 0.002 0.000 0.184 23 N C 1.806 177.346 175.510 0.051 0.000 1.018 23 N CA 1.410 54.487 53.050 0.045 0.000 0.858 23 N CB -0.251 38.267 38.487 0.051 0.000 0.989 23 N HN 0.583 nan 8.380 nan 0.000 0.426 24 M N 0.707 120.339 119.600 0.053 0.000 2.086 24 M HA -0.112 4.369 4.480 0.002 0.000 0.261 24 M C 1.885 178.223 176.300 0.064 0.000 1.067 24 M CA 1.405 56.752 55.300 0.078 0.000 1.116 24 M CB -0.010 32.643 32.600 0.088 0.000 1.348 24 M HN 0.023 nan 8.290 nan 0.000 0.407 25 I N -0.067 120.527 120.570 0.040 0.000 2.286 25 I HA -0.241 3.930 4.170 0.002 0.000 0.248 25 I C 2.568 178.695 176.117 0.016 0.000 1.115 25 I CA 1.123 62.435 61.300 0.020 0.000 1.392 25 I CB -0.620 37.379 38.000 -0.001 0.000 1.065 25 I HN 0.330 nan 8.210 nan 0.000 0.418 26 A N 1.029 123.864 122.820 0.025 0.000 1.908 26 A HA -0.183 4.138 4.320 0.002 0.000 0.218 26 A C 2.308 179.918 177.584 0.044 0.000 1.181 26 A CA 1.623 53.679 52.037 0.031 0.000 0.627 26 A CB -0.808 18.214 19.000 0.036 0.000 0.818 26 A HN 0.388 nan 8.150 nan 0.000 0.445 27 I N -0.536 120.064 120.570 0.050 0.000 2.252 27 I HA -0.221 3.950 4.170 0.002 0.000 0.245 27 I C 2.391 178.543 176.117 0.058 0.000 1.102 27 I CA 0.944 62.277 61.300 0.055 0.000 1.385 27 I CB -0.278 37.757 38.000 0.060 0.000 1.064 27 I HN 0.287 nan 8.210 nan 0.000 0.414 28 L N 0.126 121.382 121.223 0.055 0.000 2.046 28 L HA -0.225 4.117 4.340 0.002 0.000 0.208 28 L C 2.546 179.457 176.870 0.067 0.000 1.077 28 L CA 1.370 56.243 54.840 0.055 0.000 0.747 28 L CB -0.475 41.613 42.059 0.047 0.000 0.896 28 L HN 0.276 nan 8.230 nan 0.000 0.432 29 L N -0.513 120.740 121.223 0.050 0.000 2.046 29 L HA -0.229 4.112 4.340 0.002 0.000 0.208 29 L C 2.506 179.500 176.870 0.206 0.000 1.077 29 L CA 1.356 56.241 54.840 0.076 0.000 0.747 29 L CB -0.432 41.600 42.059 -0.045 0.000 0.896 29 L HN 0.291 nan 8.230 nan 0.000 0.432 30 E N -0.378 119.901 120.200 0.131 0.000 2.110 30 E HA -0.205 4.146 4.350 0.002 0.000 0.193 30 E C 1.948 178.604 176.600 0.094 0.000 0.988 30 E CA 0.715 57.184 56.400 0.115 0.000 0.804 30 E CB 0.084 29.830 29.700 0.076 0.000 0.745 30 E HN 0.348 nan 8.360 nan 0.000 0.458 31 E N 0.353 120.604 120.200 0.084 0.000 2.478 31 E HA -0.039 4.312 4.350 0.002 0.000 0.198 31 E C 0.530 177.172 176.600 0.070 0.000 1.046 31 E CA 0.372 56.810 56.400 0.062 0.000 0.870 31 E CB 0.110 29.840 29.700 0.050 0.000 0.818 31 E HN 0.219 nan 8.360 nan 0.000 0.527 32 N N -0.588 118.183 118.700 0.118 0.000 2.338 32 N HA 0.090 4.831 4.740 0.002 0.000 0.251 32 N C 0.591 176.145 175.510 0.073 0.000 1.199 32 N CA 0.507 53.636 53.050 0.132 0.000 0.879 32 N CB 1.697 40.308 38.487 0.206 0.000 1.159 32 N HN 0.153 nan 8.380 nan 0.000 0.514 33 G N 0.448 109.252 108.800 0.007 0.000 2.176 33 G HA2 -0.270 3.691 3.960 0.002 0.000 0.232 33 G HA3 -0.270 3.691 3.960 0.002 0.000 0.232 33 G C -0.299 174.473 174.900 -0.215 0.000 0.986 33 G CA -0.148 44.868 45.100 -0.139 0.000 0.643 33 G HN 0.335 nan 8.290 nan 0.000 0.522 34 Y N 0.937 121.244 120.300 0.010 0.000 2.335 34 Y HA 0.631 5.182 4.550 0.002 0.000 0.323 34 Y C 0.932 176.839 175.900 0.011 0.000 1.224 34 Y CA -0.658 57.449 58.100 0.010 0.000 1.241 34 Y CB 0.893 39.360 38.460 0.012 0.000 1.235 34 Y HN -0.175 nan 8.280 nan 0.000 0.492 35 K N 1.946 122.451 120.400 0.174 0.000 2.201 35 K HA 0.750 5.071 4.320 0.002 0.000 0.278 35 K C -0.906 175.767 176.600 0.121 0.000 1.027 35 K CA -0.379 55.975 56.287 0.112 0.000 0.909 35 K CB 1.390 33.932 32.500 0.071 0.000 1.062 35 K HN 0.770 nan 8.250 nan 0.000 0.465 36 A N 2.706 125.576 122.820 0.084 0.000 2.517 36 A HA 0.432 4.753 4.320 0.002 0.000 0.297 36 A C -1.088 176.522 177.584 0.043 0.000 1.050 36 A CA -0.789 51.283 52.037 0.058 0.000 0.694 36 A CB 1.361 20.389 19.000 0.046 0.000 1.277 36 A HN 0.791 nan 8.150 nan 0.000 0.400 37 E N 1.181 121.401 120.200 0.034 0.000 2.367 37 E HA 0.671 5.022 4.350 0.002 0.000 0.273 37 E C -1.711 174.907 176.600 0.029 0.000 0.903 37 E CA -0.851 55.567 56.400 0.031 0.000 0.764 37 E CB 2.118 31.835 29.700 0.027 0.000 1.252 37 E HN 0.365 nan 8.360 nan 0.000 0.446 38 V N 2.413 122.346 119.914 0.032 0.000 2.383 38 V HA 0.241 4.362 4.120 0.002 0.000 0.275 38 V C -0.093 176.023 176.094 0.037 0.000 1.036 38 V CA -0.671 61.652 62.300 0.039 0.000 0.889 38 V CB 0.970 32.825 31.823 0.052 0.000 0.985 38 V HN 0.629 nan 8.190 nan 0.000 0.459 39 K N 5.111 125.531 120.400 0.034 0.000 2.262 39 K HA 0.335 4.657 4.320 0.002 0.000 0.282 39 K C -0.003 176.625 176.600 0.047 0.000 1.066 39 K CA 0.086 56.391 56.287 0.029 0.000 0.901 39 K CB 0.452 32.960 32.500 0.013 0.000 1.089 39 K HN 0.754 nan 8.250 nan 0.000 0.476 40 E N 2.117 122.352 120.200 0.058 0.000 2.227 40 E HA 0.415 4.766 4.350 0.002 0.000 0.268 40 E C 0.296 176.938 176.600 0.071 0.000 0.990 40 E CA -0.514 55.944 56.400 0.096 0.000 0.856 40 E CB 1.313 31.066 29.700 0.089 0.000 1.159 40 E HN 0.790 nan 8.360 nan 0.000 0.401 41 G N 1.003 109.859 108.800 0.094 0.000 2.159 41 G HA2 -0.298 3.664 3.960 0.002 0.000 0.256 41 G HA3 -0.298 3.664 3.960 0.002 0.000 0.256 41 G C 0.745 175.673 174.900 0.047 0.000 0.977 41 G CA 0.382 45.525 45.100 0.073 0.000 0.652 41 G HN 0.488 nan 8.290 nan 0.000 0.531 42 L N -0.261 120.979 121.223 0.028 0.000 2.046 42 L HA 0.339 4.681 4.340 0.002 0.000 0.208 42 L C 2.022 178.902 176.870 0.016 0.000 1.077 42 L CA 2.024 56.868 54.840 0.006 0.000 0.747 42 L CB -0.428 41.613 42.059 -0.030 0.000 0.896 42 L HN 1.140 nan 8.230 nan 0.000 0.432 43 G N -2.032 106.786 108.800 0.029 0.000 2.247 43 G HA2 0.131 4.092 3.960 0.002 0.000 0.229 43 G HA3 0.131 4.092 3.960 0.002 0.000 0.229 43 G C -0.284 174.652 174.900 0.059 0.000 1.345 43 G CA -0.528 44.602 45.100 0.049 0.000 1.100 43 G HN 0.306 nan 8.290 nan 0.000 0.473 44 G N -1.633 107.213 108.800 0.077 0.000 2.695 44 G HA2 0.512 4.474 3.960 0.002 0.000 0.213 44 G HA3 0.512 4.474 3.960 0.002 0.000 0.213 44 G C 1.347 176.300 174.900 0.088 0.000 1.406 44 G CA 1.423 46.593 45.100 0.117 0.000 1.049 44 G HN 1.128 nan 8.290 nan 0.000 0.573 45 T N 0.433 115.074 114.554 0.146 0.000 2.607 45 T HA -0.144 4.207 4.350 0.002 0.000 0.267 45 T C 2.485 177.262 174.700 0.128 0.000 1.049 45 T CA 1.453 63.652 62.100 0.165 0.000 1.162 45 T CB -0.427 68.560 68.868 0.198 0.000 0.863 45 T HN 0.200 nan 8.240 nan 0.000 0.424 46 L N 0.600 121.892 121.223 0.115 0.000 2.093 46 L HA -0.072 4.269 4.340 0.002 0.000 0.208 46 L C 2.701 179.631 176.870 0.099 0.000 1.085 46 L CA 0.813 55.726 54.840 0.123 0.000 0.755 46 L CB -0.616 41.498 42.059 0.092 0.000 0.904 46 L HN 0.154 nan 8.230 nan 0.000 0.435 47 V N -0.130 119.812 119.914 0.047 0.000 2.358 47 V HA -0.257 3.864 4.120 0.002 0.000 0.246 47 V C 2.217 178.276 176.094 -0.058 0.000 1.047 47 V CA 1.708 64.011 62.300 0.005 0.000 1.035 47 V CB -0.632 31.193 31.823 0.003 0.000 0.658 47 V HN 0.495 nan 8.190 nan 0.000 0.452 48 N N -0.855 117.761 118.700 -0.140 0.000 2.166 48 N HA -0.205 4.536 4.740 0.002 0.000 0.186 48 N C 1.874 177.205 175.510 -0.299 0.000 1.019 48 N CA 1.788 54.606 53.050 -0.386 0.000 0.856 48 N CB -0.194 37.796 38.487 -0.828 0.000 0.993 48 N HN 0.643 nan 8.380 nan 0.000 0.426 49 Y N 2.037 122.237 120.300 -0.165 0.000 2.263 49 Y HA -0.105 4.447 4.550 0.002 0.000 0.292 49 Y C 2.343 178.258 175.900 0.026 0.000 1.130 49 Y CA 1.146 59.273 58.100 0.045 0.000 1.179 49 Y CB 0.189 38.723 38.460 0.124 0.000 0.998 49 Y HN -0.061 nan 8.280 nan 0.000 0.532 50 E N 0.424 120.610 120.200 -0.024 0.000 2.051 50 E HA -0.211 4.140 4.350 0.002 0.000 0.192 50 E C 2.425 178.954 176.600 -0.117 0.000 0.991 50 E CA 1.108 57.463 56.400 -0.075 0.000 0.799 50 E CB -0.827 28.872 29.700 -0.002 0.000 0.748 50 E HN 0.555 nan 8.360 nan 0.000 0.449 51 A N 1.390 124.152 122.820 -0.097 0.000 1.927 51 A HA -0.222 4.099 4.320 0.002 0.000 0.220 51 A C 2.299 179.820 177.584 -0.105 0.000 1.185 51 A CA 1.782 53.764 52.037 -0.091 0.000 0.639 51 A CB -0.773 18.170 19.000 -0.095 0.000 0.820 51 A HN 0.265 nan 8.150 nan 0.000 0.451 52 L N -0.309 120.831 121.223 -0.139 0.000 2.017 52 L HA -0.144 4.197 4.340 0.002 0.000 0.208 52 L C 2.263 179.028 176.870 -0.174 0.000 1.073 52 L CA 2.369 57.140 54.840 -0.116 0.000 0.745 52 L CB -0.452 41.576 42.059 -0.052 0.000 0.894 52 L HN 0.346 nan 8.230 nan 0.000 0.432 53 K N -0.745 119.482 120.400 -0.288 0.000 2.211 53 K HA -0.101 4.220 4.320 0.002 0.000 0.203 53 K C 1.861 178.388 176.600 -0.121 0.000 1.050 53 K CA 1.278 57.427 56.287 -0.230 0.000 0.945 53 K CB -0.071 32.267 32.500 -0.270 0.000 0.732 53 K HN 0.344 nan 8.250 nan 0.000 0.451 54 R N 0.299 120.738 120.500 -0.101 0.000 2.334 54 R HA 0.063 4.405 4.340 0.002 0.000 0.216 54 R C 0.185 176.457 176.300 -0.047 0.000 0.905 54 R CA -0.009 56.054 56.100 -0.061 0.000 1.064 54 R CB 0.068 30.338 30.300 -0.050 0.000 1.046 54 R HN 0.138 nan 8.270 nan 0.000 0.508 55 N N 0.474 119.143 118.700 -0.052 0.000 2.800 55 N HA -0.187 4.554 4.740 0.002 0.000 0.250 55 N C -0.057 175.438 175.510 -0.025 0.000 1.078 55 N CA 1.104 54.133 53.050 -0.034 0.000 0.804 55 N CB -1.049 37.424 38.487 -0.024 0.000 1.135 55 N HN 0.250 nan 8.380 nan 0.000 0.565 56 D N -0.276 120.106 120.400 -0.031 0.000 2.178 56 D HA 0.056 4.698 4.640 0.002 0.000 0.202 56 D C 1.282 177.570 176.300 -0.020 0.000 0.974 56 D CA 1.451 55.436 54.000 -0.024 0.000 0.841 56 D CB 0.197 40.979 40.800 -0.030 0.000 0.953 56 D HN 0.748 nan 8.370 nan 0.000 0.478 57 I N -2.897 117.659 120.570 -0.024 0.000 3.002 57 I HA 0.353 4.524 4.170 0.002 0.000 0.310 57 I C 0.193 176.311 176.117 0.001 0.000 1.087 57 I CA -0.834 60.462 61.300 -0.006 0.000 1.017 57 I CB 2.220 40.216 38.000 -0.006 0.000 1.226 57 I HN -0.455 nan 8.210 nan 0.000 0.443 58 Q N 2.441 122.248 119.800 0.011 0.000 2.392 58 Q HA 0.455 4.797 4.340 0.002 0.000 0.219 58 Q C -0.580 175.428 176.000 0.013 0.000 0.895 58 Q CA 0.528 56.332 55.803 0.002 0.000 0.929 58 Q CB 0.701 29.432 28.738 -0.011 0.000 1.077 58 Q HN 0.689 nan 8.270 nan 0.000 0.532 59 L N -3.257 117.995 121.223 0.049 0.000 2.710 59 L HA 0.693 5.034 4.340 0.002 0.000 0.260 59 L C -1.179 175.798 176.870 0.178 0.000 0.993 59 L CA -1.546 53.331 54.840 0.062 0.000 0.877 59 L CB 0.943 42.991 42.059 -0.019 0.000 1.461 59 L HN 0.042 nan 8.230 nan 0.000 0.413 60 Y N -0.940 119.335 120.300 -0.041 0.000 2.744 60 Y HA 0.877 5.429 4.550 0.002 0.000 0.330 60 Y C -1.561 174.289 175.900 -0.082 0.000 1.263 60 Y CA -1.601 56.468 58.100 -0.052 0.000 1.065 60 Y CB 1.324 39.764 38.460 -0.033 0.000 1.306 60 Y HN 0.392 nan 8.280 nan 0.000 0.459 61 V N 2.406 122.218 119.914 -0.171 0.000 2.364 61 V HA 0.424 4.545 4.120 0.002 0.000 0.272 61 V C -0.272 175.544 176.094 -0.464 0.000 1.036 61 V CA -0.123 61.966 62.300 -0.352 0.000 0.880 61 V CB 0.505 32.187 31.823 -0.234 0.000 0.991 61 V HN 0.736 nan 8.190 nan 0.000 0.460 62 E N 3.668 123.471 120.200 -0.663 0.000 2.334 62 E HA 0.628 4.979 4.350 0.002 0.000 0.256 62 E C -1.703 174.489 176.600 -0.681 0.000 0.958 62 E CA -0.693 55.424 56.400 -0.472 0.000 0.821 62 E CB 1.615 31.071 29.700 -0.407 0.000 1.269 62 E HN 0.457 nan 8.360 nan 0.000 0.413 63 Y N -0.735 119.558 120.300 -0.012 0.000 2.462 63 Y HA 0.207 4.757 4.550 0.001 0.000 0.346 63 Y C 1.508 177.409 175.900 0.001 0.000 0.976 63 Y CA -0.244 57.862 58.100 0.009 0.000 1.044 63 Y CB 2.070 40.603 38.460 0.121 0.000 1.230 63 Y HN 0.596 nan 8.280 nan 0.000 0.455 64 T N -1.992 112.611 114.554 0.081 0.000 2.652 64 T HA -0.191 4.160 4.350 0.002 0.000 0.267 64 T C 2.074 176.758 174.700 -0.027 0.000 1.039 64 T CA 1.571 63.666 62.100 -0.008 0.000 1.153 64 T CB -0.870 67.998 68.868 0.000 0.000 0.863 64 T HN 0.911 nan 8.240 nan 0.000 0.428 65 G N 0.955 109.640 108.800 -0.192 0.000 2.432 65 G HA2 -0.149 3.812 3.960 0.002 0.000 0.219 65 G HA3 -0.149 3.812 3.960 0.002 0.000 0.219 65 G C 1.675 176.546 174.900 -0.048 0.000 1.135 65 G CA 1.360 46.194 45.100 -0.443 0.000 0.767 65 G HN 0.560 nan 8.290 nan 0.000 0.550 66 T N 1.448 116.135 114.554 0.221 0.000 2.770 66 T HA 0.102 4.453 4.350 0.002 0.000 0.263 66 T C 2.843 177.621 174.700 0.131 0.000 1.039 66 T CA 1.300 63.568 62.100 0.280 0.000 1.142 66 T CB -0.316 68.770 68.868 0.365 0.000 0.868 66 T HN 0.347 nan 8.240 nan 0.000 0.435 67 A N 0.331 123.192 122.820 0.069 0.000 1.933 67 A HA -0.071 4.250 4.320 0.002 0.000 0.218 67 A C 2.078 179.646 177.584 -0.027 0.000 1.175 67 A CA 1.351 53.358 52.037 -0.050 0.000 0.628 67 A CB -0.924 18.015 19.000 -0.102 0.000 0.814 67 A HN 0.590 nan 8.150 nan 0.000 0.444 68 Y N 0.902 121.162 120.300 -0.066 0.000 2.133 68 Y HA -0.166 4.386 4.550 0.003 0.000 0.287 68 Y C 2.352 178.260 175.900 0.014 0.000 1.134 68 Y CA 2.246 60.330 58.100 -0.027 0.000 1.133 68 Y CB -0.072 38.399 38.460 0.018 0.000 0.987 68 Y HN 0.320 nan 8.280 nan 0.000 0.502 69 N N -0.856 117.963 118.700 0.198 0.000 2.305 69 N HA -0.064 4.677 4.740 0.002 0.000 0.179 69 N C 1.727 177.264 175.510 0.046 0.000 1.019 69 N CA 1.408 54.550 53.050 0.154 0.000 0.869 69 N CB 0.136 38.757 38.487 0.224 0.000 1.000 69 N HN 0.257 nan 8.380 nan 0.000 0.431 70 V N 1.366 121.308 119.914 0.046 0.000 2.436 70 V HA 0.047 4.168 4.120 0.002 0.000 0.240 70 V C 2.210 178.282 176.094 -0.037 0.000 1.040 70 V CA 0.812 63.128 62.300 0.025 0.000 1.052 70 V CB -0.031 31.835 31.823 0.072 0.000 0.707 70 V HN 0.087 nan 8.190 nan 0.000 0.469 71 I N -0.466 120.042 120.570 -0.104 0.000 2.270 71 I HA -0.101 4.070 4.170 0.002 0.000 0.239 71 I C 2.107 178.111 176.117 -0.189 0.000 1.080 71 I CA 1.414 62.577 61.300 -0.229 0.000 1.383 71 I CB -0.120 37.563 38.000 -0.527 0.000 1.097 71 I HN 0.182 nan 8.210 nan 0.000 0.420 72 L N 0.119 121.225 121.223 -0.195 0.000 2.418 72 L HA 0.066 4.407 4.340 0.002 0.000 0.218 72 L C 0.596 177.359 176.870 -0.179 0.000 1.125 72 L CA 0.312 55.040 54.840 -0.186 0.000 0.835 72 L CB -0.186 41.734 42.059 -0.231 0.000 0.953 72 L HN 0.219 nan 8.230 nan 0.000 0.454 73 R N 0.643 121.049 120.500 -0.157 0.000 3.416 73 R HA -0.173 4.169 4.340 0.002 0.000 0.263 73 R C -0.273 175.922 176.300 -0.175 0.000 1.053 73 R CA 0.558 56.585 56.100 -0.122 0.000 0.705 73 R CB -1.758 28.499 30.300 -0.072 0.000 1.124 73 R HN 0.378 nan 8.270 nan 0.000 0.444 74 K N 0.943 121.134 120.400 -0.349 0.000 2.126 74 K HA 0.195 4.516 4.320 0.002 0.000 0.257 74 K C 0.563 177.051 176.600 -0.186 0.000 1.007 74 K CA -0.720 55.302 56.287 -0.442 0.000 0.928 74 K CB 0.630 32.474 32.500 -1.093 0.000 1.013 74 K HN -0.057 nan 8.250 nan 0.000 0.473 75 Q N 1.877 121.651 119.800 -0.044 0.000 2.288 75 Q HA 0.221 4.562 4.340 0.002 0.000 0.254 75 Q C -2.306 173.804 176.000 0.184 0.000 0.932 75 Q CA -2.135 53.704 55.803 0.060 0.000 0.902 75 Q CB 0.639 29.384 28.738 0.013 0.000 1.203 75 Q HN 0.294 nan 8.270 nan 0.000 0.415 76 P HA 0.024 nan 4.420 nan 0.000 0.262 76 P C -2.202 174.903 177.300 -0.325 0.000 1.182 76 P CA -0.536 62.459 63.100 -0.174 0.000 0.761 76 P CB -0.089 31.527 31.700 -0.140 0.000 0.795 77 P HA 0.127 nan 4.420 nan 0.000 0.277 77 P C 0.883 177.899 177.300 -0.474 0.000 1.276 77 P CA -0.140 62.732 63.100 -0.380 0.000 0.788 77 P CB 0.911 32.406 31.700 -0.343 0.000 1.114 78 E N -0.814 119.189 120.200 -0.327 0.000 2.077 78 E HA -0.029 4.323 4.350 0.002 0.000 0.193 78 E C 0.496 176.906 176.600 -0.317 0.000 0.989 78 E CA 1.116 57.351 56.400 -0.274 0.000 0.800 78 E CB -0.076 29.513 29.700 -0.185 0.000 0.746 78 E HN 0.368 nan 8.360 nan 0.000 0.452 79 L N -0.141 120.890 121.223 -0.320 0.000 2.342 79 L HA 0.342 4.683 4.340 0.002 0.000 0.271 79 L C -0.762 175.934 176.870 -0.290 0.000 1.008 79 L CA -0.825 53.865 54.840 -0.249 0.000 0.818 79 L CB 1.437 43.419 42.059 -0.128 0.000 1.296 79 L HN 0.004 nan 8.230 nan 0.000 0.427 80 W N 1.988 123.251 121.300 -0.063 0.000 2.335 80 W HA 0.248 4.909 4.660 0.002 0.000 0.306 80 W C 0.125 176.612 176.519 -0.052 0.000 1.216 80 W CA -0.164 57.137 57.345 -0.073 0.000 1.237 80 W CB 0.862 30.280 29.460 -0.070 0.000 1.243 80 W HN 0.310 nan 8.180 nan 0.000 0.493 81 D N 3.577 124.113 120.400 0.226 0.000 2.481 81 D HA 0.018 4.660 4.640 0.002 0.000 0.246 81 D C 0.781 177.185 176.300 0.173 0.000 1.109 81 D CA -0.241 53.850 54.000 0.152 0.000 0.845 81 D CB 1.666 42.519 40.800 0.088 0.000 1.160 81 D HN 0.564 nan 8.370 nan 0.000 0.534 82 Q N 2.657 122.523 119.800 0.110 0.000 2.029 82 Q HA -0.310 4.031 4.340 0.002 0.000 0.209 82 Q C 1.484 177.548 176.000 0.107 0.000 0.999 82 Q CA 2.041 57.889 55.803 0.075 0.000 0.857 82 Q CB 0.206 28.966 28.738 0.038 0.000 0.926 82 Q HN 0.424 nan 8.270 nan 0.000 0.415 83 Q N -0.780 119.079 119.800 0.098 0.000 2.119 83 Q HA -0.189 4.152 4.340 0.002 0.000 0.201 83 Q C 1.678 177.789 176.000 0.185 0.000 0.972 83 Q CA 1.771 57.636 55.803 0.103 0.000 0.847 83 Q CB -0.543 28.221 28.738 0.042 0.000 0.903 83 Q HN 0.623 nan 8.270 nan 0.000 0.433 84 Y N -0.148 120.192 120.300 0.066 0.000 2.145 84 Y HA -0.217 4.334 4.550 0.002 0.000 0.286 84 Y C 1.606 177.550 175.900 0.073 0.000 1.145 84 Y CA 1.595 59.732 58.100 0.063 0.000 1.148 84 Y CB -0.213 38.262 38.460 0.025 0.000 0.981 84 Y HN 0.129 nan 8.280 nan 0.000 0.507 85 I N -0.176 120.418 120.570 0.039 0.000 2.208 85 I HA -0.311 3.860 4.170 0.002 0.000 0.245 85 I C 2.408 178.506 176.117 -0.031 0.000 1.097 85 I CA 1.459 62.696 61.300 -0.106 0.000 1.363 85 I CB -1.768 36.173 38.000 -0.098 0.000 1.051 85 I HN 0.334 nan 8.210 nan 0.000 0.413 86 F N 2.344 122.245 119.950 -0.081 0.000 2.069 86 F HA -0.273 4.256 4.527 0.003 0.000 0.298 86 F C 2.313 178.068 175.800 -0.076 0.000 1.113 86 F CA 1.906 59.866 58.000 -0.067 0.000 1.214 86 F CB -0.190 38.779 39.000 -0.051 0.000 0.978 86 F HN 0.099 nan 8.300 nan 0.000 0.474 87 D N 0.307 120.822 120.400 0.191 0.000 2.104 87 D HA -0.180 4.462 4.640 0.002 0.000 0.194 87 D C 2.147 178.378 176.300 -0.115 0.000 0.994 87 D CA 1.469 55.510 54.000 0.068 0.000 0.830 87 D CB -0.478 40.358 40.800 0.061 0.000 0.959 87 D HN 0.398 nan 8.370 nan 0.000 0.452 88 E N 0.404 120.476 120.200 -0.214 0.000 2.150 88 E HA -0.071 4.280 4.350 0.002 0.000 0.193 88 E C 2.445 178.980 176.600 -0.109 0.000 0.985 88 E CA 0.165 56.450 56.400 -0.192 0.000 0.814 88 E CB -0.201 29.349 29.700 -0.250 0.000 0.752 88 E HN 0.167 nan 8.360 nan 0.000 0.466 89 V N 1.648 121.487 119.914 -0.125 0.000 2.307 89 V HA -0.239 3.882 4.120 0.002 0.000 0.245 89 V C 2.567 178.523 176.094 -0.229 0.000 1.045 89 V CA 1.929 64.132 62.300 -0.161 0.000 1.024 89 V CB -0.402 31.298 31.823 -0.204 0.000 0.651 89 V HN 0.216 nan 8.190 nan 0.000 0.449 90 K N 0.277 120.472 120.400 -0.341 0.000 2.026 90 K HA -0.279 4.042 4.320 0.002 0.000 0.208 90 K C 2.251 178.763 176.600 -0.145 0.000 1.048 90 K CA 2.054 58.167 56.287 -0.290 0.000 0.929 90 K CB -0.159 32.132 32.500 -0.349 0.000 0.713 90 K HN 0.251 nan 8.250 nan 0.000 0.439 91 K N 0.009 120.341 120.400 -0.113 0.000 2.009 91 K HA -0.111 4.210 4.320 0.002 0.000 0.210 91 K C 1.995 178.556 176.600 -0.064 0.000 1.049 91 K CA 1.987 58.233 56.287 -0.068 0.000 0.929 91 K CB -0.808 31.659 32.500 -0.056 0.000 0.714 91 K HN 0.354 nan 8.250 nan 0.000 0.440 92 G N 0.423 109.174 108.800 -0.081 0.000 2.421 92 G HA2 -0.203 3.758 3.960 0.002 0.000 0.216 92 G HA3 -0.203 3.758 3.960 0.002 0.000 0.216 92 G C 1.489 176.358 174.900 -0.051 0.000 1.171 92 G CA 0.987 46.044 45.100 -0.072 0.000 0.775 92 G HN 0.268 nan 8.290 nan 0.000 0.543 93 L N -0.388 120.801 121.223 -0.056 0.000 2.093 93 L HA 0.016 4.357 4.340 0.002 0.000 0.208 93 L C 2.674 179.555 176.870 0.019 0.000 1.085 93 L CA 0.340 55.181 54.840 0.001 0.000 0.755 93 L CB -0.381 41.674 42.059 -0.006 0.000 0.904 93 L HN 0.216 nan 8.230 nan 0.000 0.435 94 L N 0.161 121.374 121.223 -0.016 0.000 2.027 94 L HA -0.203 4.138 4.340 0.002 0.000 0.206 94 L C 2.455 179.322 176.870 -0.004 0.000 1.074 94 L CA 1.836 56.670 54.840 -0.011 0.000 0.745 94 L CB -0.475 41.569 42.059 -0.024 0.000 0.898 94 L HN 0.241 nan 8.230 nan 0.000 0.433 95 E N -0.964 119.229 120.200 -0.010 0.000 2.072 95 E HA -0.161 4.191 4.350 0.002 0.000 0.190 95 E C 2.018 178.618 176.600 0.001 0.000 0.982 95 E CA 0.999 57.395 56.400 -0.007 0.000 0.803 95 E CB -0.086 29.605 29.700 -0.014 0.000 0.755 95 E HN 0.598 nan 8.360 nan 0.000 0.453 96 A N 0.712 123.536 122.820 0.007 0.000 1.855 96 A HA -0.082 4.239 4.320 0.002 0.000 0.213 96 A C 1.435 179.040 177.584 0.034 0.000 1.195 96 A CA 1.563 53.611 52.037 0.020 0.000 0.610 96 A CB 0.081 19.096 19.000 0.025 0.000 0.837 96 A HN 0.233 nan 8.150 nan 0.000 0.444 97 D N -2.591 117.840 120.400 0.051 0.000 2.520 97 D HA 0.280 4.921 4.640 0.002 0.000 0.223 97 D C 1.112 177.424 176.300 0.020 0.000 1.186 97 D CA 0.827 54.857 54.000 0.051 0.000 0.821 97 D CB 0.537 41.409 40.800 0.120 0.000 1.072 97 D HN 0.555 nan 8.370 nan 0.000 0.518 98 G N 1.235 110.045 108.800 0.016 0.000 2.168 98 G HA2 -0.302 3.659 3.960 0.002 0.000 0.263 98 G HA3 -0.302 3.659 3.960 0.002 0.000 0.263 98 G C 0.509 175.409 174.900 0.001 0.000 0.977 98 G CA 0.430 45.532 45.100 0.003 0.000 0.659 98 G HN 0.307 nan 8.290 nan 0.000 0.533 99 V N 0.462 120.387 119.914 0.019 0.000 2.614 99 V HA 0.443 4.565 4.120 0.002 0.000 0.291 99 V C 0.829 176.920 176.094 -0.005 0.000 1.049 99 V CA -0.258 62.054 62.300 0.020 0.000 1.038 99 V CB 1.735 33.618 31.823 0.099 0.000 0.980 99 V HN 0.228 nan 8.190 nan 0.000 0.481 100 V N 5.630 125.529 119.914 -0.024 0.000 2.459 100 V HA 0.305 4.427 4.120 0.002 0.000 0.295 100 V C -0.027 176.026 176.094 -0.068 0.000 1.029 100 V CA -0.651 61.624 62.300 -0.042 0.000 0.874 100 V CB 1.985 33.790 31.823 -0.030 0.000 0.985 100 V HN 0.592 nan 8.190 nan 0.000 0.438 101 V N 5.332 125.188 119.914 -0.095 0.000 2.352 101 V HA 0.194 4.315 4.120 0.002 0.000 0.253 101 V C 1.313 177.377 176.094 -0.049 0.000 1.083 101 V CA 0.643 62.870 62.300 -0.120 0.000 0.993 101 V CB 0.417 32.099 31.823 -0.236 0.000 1.111 101 V HN 1.076 nan 8.190 nan 0.000 0.490 102 A N 4.306 127.097 122.820 -0.049 0.000 1.968 102 A HA 0.534 4.855 4.320 0.002 0.000 0.217 102 A C 1.146 178.733 177.584 0.005 0.000 1.169 102 A CA 1.264 53.287 52.037 -0.023 0.000 0.638 102 A CB 0.093 19.069 19.000 -0.039 0.000 0.812 102 A HN 1.190 nan 8.150 nan 0.000 0.446 103 A N -1.339 121.483 122.820 0.005 0.000 2.605 103 A HA 0.576 4.897 4.320 0.002 0.000 0.294 103 A C -0.803 176.805 177.584 0.040 0.000 1.062 103 A CA -0.628 51.426 52.037 0.028 0.000 0.682 103 A CB 0.856 19.859 19.000 0.005 0.000 1.278 103 A HN 0.053 nan 8.150 nan 0.000 0.410 104 K N 1.958 122.394 120.400 0.059 0.000 2.183 104 K HA 0.506 4.827 4.320 0.002 0.000 0.274 104 K C 0.035 176.621 176.600 -0.024 0.000 1.009 104 K CA -0.491 55.813 56.287 0.029 0.000 0.888 104 K CB 1.093 33.582 32.500 -0.019 0.000 1.078 104 K HN 0.702 nan 8.250 nan 0.000 0.459 105 L N 2.072 123.247 121.223 -0.079 0.000 2.341 105 L HA 0.038 4.380 4.340 0.002 0.000 0.214 105 L C 1.298 178.220 176.870 0.087 0.000 1.115 105 L CA 1.172 56.008 54.840 -0.006 0.000 0.820 105 L CB 0.094 42.138 42.059 -0.026 0.000 0.944 105 L HN 1.096 nan 8.230 nan 0.000 0.452 106 G N -0.346 108.470 108.800 0.027 0.000 2.192 106 G HA2 -0.236 3.725 3.960 0.002 0.000 0.193 106 G HA3 -0.236 3.725 3.960 0.002 0.000 0.193 106 G C 0.056 175.062 174.900 0.178 0.000 0.999 106 G CA -0.065 45.092 45.100 0.095 0.000 0.659 106 G HN 0.259 nan 8.290 nan 0.000 0.503 107 F N -0.442 119.527 119.950 0.030 0.000 2.613 107 F HA 0.900 5.428 4.527 0.001 0.000 0.314 107 F C -0.318 175.533 175.800 0.086 0.000 1.075 107 F CA -1.952 56.075 58.000 0.046 0.000 0.945 107 F CB 1.128 40.151 39.000 0.038 0.000 1.310 107 F HN 0.013 nan 8.300 nan 0.000 0.467 108 R N 1.184 121.826 120.500 0.237 0.000 2.393 108 R HA 0.330 4.671 4.340 0.002 0.000 0.310 108 R C -1.566 174.941 176.300 0.344 0.000 0.968 108 R CA -0.791 55.419 56.100 0.184 0.000 0.867 108 R CB 1.307 31.683 30.300 0.128 0.000 1.124 108 R HN 0.716 nan 8.270 nan 0.000 0.450 109 D N 2.438 123.001 120.400 0.272 0.000 2.462 109 D HA 0.130 4.771 4.640 0.002 0.000 0.249 109 D C -0.914 175.253 176.300 -0.222 0.000 1.117 109 D CA -0.497 53.561 54.000 0.098 0.000 0.900 109 D CB 0.520 41.432 40.800 0.186 0.000 1.039 109 D HN 0.294 nan 8.370 nan 0.000 0.516 110 D N 1.644 121.985 120.400 -0.099 0.000 2.313 110 D HA 0.094 4.736 4.640 0.002 0.000 0.247 110 D C 0.055 176.130 176.300 -0.375 0.000 1.094 110 D CA -0.006 53.941 54.000 -0.089 0.000 0.925 110 D CB 0.492 41.377 40.800 0.141 0.000 1.188 110 D HN 0.322 nan 8.370 nan 0.000 0.430 111 Y N 0.270 120.294 120.300 -0.459 0.000 2.425 111 Y HA 0.369 4.920 4.550 0.002 0.000 0.331 111 Y C 0.614 176.469 175.900 -0.075 0.000 1.157 111 Y CA -0.253 57.652 58.100 -0.324 0.000 1.372 111 Y CB 0.774 39.095 38.460 -0.231 0.000 1.253 111 Y HN 0.284 nan 8.280 nan 0.000 0.536 112 A N 4.499 127.377 122.820 0.097 0.000 2.465 112 A HA 0.531 4.852 4.320 0.002 0.000 0.292 112 A C -1.296 176.308 177.584 0.032 0.000 1.041 112 A CA -0.836 51.255 52.037 0.091 0.000 0.718 112 A CB 0.696 19.745 19.000 0.082 0.000 1.266 112 A HN 0.714 nan 8.150 nan 0.000 0.403 113 L N 1.775 123.031 121.223 0.055 0.000 2.455 113 L HA 0.463 4.804 4.340 0.002 0.000 0.272 113 L C 0.712 177.586 176.870 0.006 0.000 1.174 113 L CA 0.097 54.948 54.840 0.019 0.000 0.869 113 L CB 1.010 43.152 42.059 0.137 0.000 1.130 113 L HN 0.854 nan 8.230 nan 0.000 0.474 114 A N 3.820 126.596 122.820 -0.074 0.000 2.401 114 A HA 0.824 5.145 4.320 0.002 0.000 0.310 114 A C -0.600 176.920 177.584 -0.108 0.000 1.075 114 A CA -0.534 51.474 52.037 -0.049 0.000 0.746 114 A CB 2.030 21.011 19.000 -0.032 0.000 1.277 114 A HN 0.511 nan 8.150 nan 0.000 0.425 115 V N -0.725 119.164 119.914 -0.041 0.000 3.126 115 V HA 0.688 4.809 4.120 0.002 0.000 0.314 115 V C -0.074 176.017 176.094 -0.006 0.000 1.138 115 V CA -1.399 60.852 62.300 -0.082 0.000 1.034 115 V CB 1.429 33.264 31.823 0.019 0.000 1.075 115 V HN 0.923 nan 8.190 nan 0.000 0.442 116 R N 1.021 121.506 120.500 -0.026 0.000 2.570 116 R HA 0.391 4.733 4.340 0.002 0.000 0.277 116 R C 1.381 177.758 176.300 0.129 0.000 1.039 116 R CA 0.435 56.562 56.100 0.046 0.000 1.065 116 R CB 0.967 31.282 30.300 0.024 0.000 0.964 116 R HN 1.004 nan 8.270 nan 0.000 0.428 117 A N 3.273 126.151 122.820 0.097 0.000 2.015 117 A HA -0.203 4.118 4.320 0.002 0.000 0.219 117 A C 1.428 179.061 177.584 0.081 0.000 1.163 117 A CA 1.743 53.834 52.037 0.090 0.000 0.646 117 A CB -0.307 18.732 19.000 0.064 0.000 0.806 117 A HN 0.887 nan 8.150 nan 0.000 0.448 118 D N -1.661 118.789 120.400 0.083 0.000 2.117 118 D HA -0.225 4.416 4.640 0.002 0.000 0.198 118 D C 1.694 178.029 176.300 0.058 0.000 0.982 118 D CA 1.133 55.166 54.000 0.056 0.000 0.828 118 D CB -0.841 39.987 40.800 0.047 0.000 0.967 118 D HN 0.645 nan 8.370 nan 0.000 0.464 119 W N 1.737 122.993 121.300 -0.073 0.000 2.358 119 W HA -0.018 4.643 4.660 0.001 0.000 0.303 119 W C 2.480 178.917 176.519 -0.136 0.000 1.208 119 W CA 2.508 59.783 57.345 -0.116 0.000 1.274 119 W CB -0.243 29.137 29.460 -0.133 0.000 1.138 119 W HN 0.061 nan 8.180 nan 0.000 0.515 120 A N 0.317 123.203 122.820 0.109 0.000 1.873 120 A HA -0.241 4.080 4.320 0.002 0.000 0.215 120 A C 1.818 179.303 177.584 -0.165 0.000 1.186 120 A CA 2.125 54.138 52.037 -0.040 0.000 0.616 120 A CB -1.140 17.944 19.000 0.140 0.000 0.823 120 A HN 0.456 nan 8.150 nan 0.000 0.442 121 E N 0.294 120.442 120.200 -0.087 0.000 2.106 121 E HA -0.181 4.170 4.350 0.002 0.000 0.192 121 E C 1.788 178.307 176.600 -0.136 0.000 0.984 121 E CA 1.732 58.084 56.400 -0.081 0.000 0.806 121 E CB -0.374 29.305 29.700 -0.034 0.000 0.750 121 E HN 0.672 nan 8.360 nan 0.000 0.458 122 E N -0.298 119.787 120.200 -0.192 0.000 2.110 122 E HA -0.097 4.254 4.350 0.002 0.000 0.193 122 E C 1.105 177.537 176.600 -0.280 0.000 0.988 122 E CA 0.991 57.264 56.400 -0.213 0.000 0.804 122 E CB -0.012 29.551 29.700 -0.228 0.000 0.745 122 E HN 0.355 nan 8.360 nan 0.000 0.458 123 N N -0.566 117.851 118.700 -0.473 0.000 2.230 123 N HA 0.025 4.766 4.740 0.002 0.000 0.202 123 N C 0.526 175.892 175.510 -0.239 0.000 1.119 123 N CA 0.670 53.420 53.050 -0.500 0.000 0.851 123 N CB 1.431 39.169 38.487 -1.247 0.000 0.990 123 N HN 0.168 nan 8.380 nan 0.000 0.497 124 G N 1.136 109.834 108.800 -0.170 0.000 2.249 124 G HA2 -0.263 3.698 3.960 0.002 0.000 0.273 124 G HA3 -0.263 3.698 3.960 0.002 0.000 0.273 124 G C 0.000 174.885 174.900 -0.025 0.000 1.036 124 G CA 0.125 45.187 45.100 -0.064 0.000 0.824 124 G HN 0.175 nan 8.290 nan 0.000 0.504 125 V N -0.318 119.552 119.914 -0.072 0.000 2.408 125 V HA 0.411 4.532 4.120 0.002 0.000 0.267 125 V C 0.979 177.113 176.094 0.067 0.000 1.047 125 V CA 0.520 62.837 62.300 0.029 0.000 0.937 125 V CB 1.283 33.120 31.823 0.024 0.000 0.999 125 V HN 0.537 nan 8.190 nan 0.000 0.472 126 E N 3.051 123.306 120.200 0.091 0.000 2.414 126 E HA 0.175 4.526 4.350 0.002 0.000 0.208 126 E C 0.378 177.046 176.600 0.113 0.000 0.820 126 E CA -0.020 56.434 56.400 0.090 0.000 1.143 126 E CB 0.811 30.555 29.700 0.073 0.000 1.150 126 E HN 0.760 nan 8.360 nan 0.000 0.540 127 K N -0.133 120.347 120.400 0.134 0.000 2.433 127 K HA 0.406 4.728 4.320 0.002 0.000 0.252 127 K C 0.437 177.131 176.600 0.156 0.000 1.015 127 K CA -0.619 55.758 56.287 0.151 0.000 0.860 127 K CB 1.352 33.950 32.500 0.164 0.000 1.359 127 K HN -0.175 nan 8.250 nan 0.000 0.452 128 I N 1.318 121.956 120.570 0.113 0.000 2.286 128 I HA -0.276 3.895 4.170 0.002 0.000 0.248 128 I C 2.278 178.417 176.117 0.038 0.000 1.115 128 I CA 1.880 63.162 61.300 -0.030 0.000 1.392 128 I CB -0.213 37.519 38.000 -0.447 0.000 1.065 128 I HN 0.831 nan 8.210 nan 0.000 0.418 129 S N -0.243 115.579 115.700 0.204 0.000 2.474 129 S HA -0.146 4.325 4.470 0.002 0.000 0.235 129 S C 1.435 176.192 174.600 0.261 0.000 0.997 129 S CA 0.880 59.327 58.200 0.411 0.000 0.949 129 S CB -0.374 63.119 63.200 0.487 0.000 0.766 129 S HN 0.364 nan 8.310 nan 0.000 0.517 130 D N 1.813 122.335 120.400 0.202 0.000 2.310 130 D HA 0.058 4.699 4.640 0.002 0.000 0.212 130 D C 1.649 178.082 176.300 0.222 0.000 0.965 130 D CA 0.577 54.685 54.000 0.182 0.000 0.879 130 D CB -0.250 40.660 40.800 0.183 0.000 0.921 130 D HN 0.441 nan 8.370 nan 0.000 0.510 131 L N 0.357 121.683 121.223 0.172 0.000 2.395 131 L HA 0.009 4.350 4.340 0.002 0.000 0.218 131 L C 2.452 179.114 176.870 -0.346 0.000 1.130 131 L CA 0.320 55.226 54.840 0.110 0.000 0.826 131 L CB -0.293 41.782 42.059 0.028 0.000 0.941 131 L HN -0.047 nan 8.230 nan 0.000 0.451 132 A N 0.400 122.957 122.820 -0.438 0.000 1.892 132 A HA -0.303 4.018 4.320 0.002 0.000 0.218 132 A C 2.262 179.638 177.584 -0.346 0.000 1.188 132 A CA 2.122 53.872 52.037 -0.480 0.000 0.631 132 A CB -0.560 18.491 19.000 0.084 0.000 0.822 132 A HN 0.479 nan 8.150 nan 0.000 0.447 133 E N -1.404 118.575 120.200 -0.368 0.000 2.130 133 E HA -0.218 4.134 4.350 0.002 0.000 0.196 133 E C 1.232 177.472 176.600 -0.601 0.000 0.998 133 E CA 1.675 57.723 56.400 -0.587 0.000 0.806 133 E CB -0.153 28.964 29.700 -0.972 0.000 0.738 133 E HN 0.709 nan 8.360 nan 0.000 0.459 134 F N -0.870 119.066 119.950 -0.024 0.000 2.731 134 F HA 0.351 4.880 4.527 0.002 0.000 0.298 134 F C 1.953 177.763 175.800 0.017 0.000 1.106 134 F CA 0.267 58.313 58.000 0.076 0.000 1.329 134 F CB -0.203 38.984 39.000 0.312 0.000 1.100 134 F HN 0.013 nan 8.300 nan 0.000 0.592 135 A N 1.185 123.976 122.820 -0.050 0.000 1.892 135 A HA -0.276 4.045 4.320 0.002 0.000 0.218 135 A C 1.861 179.487 177.584 0.069 0.000 1.188 135 A CA 2.308 54.264 52.037 -0.135 0.000 0.631 135 A CB -1.014 17.525 19.000 -0.769 0.000 0.822 135 A HN 0.433 nan 8.150 nan 0.000 0.447 136 D N -0.591 119.822 120.400 0.022 0.000 2.378 136 D HA -0.095 4.546 4.640 0.002 0.000 0.227 136 D C 1.368 177.731 176.300 0.105 0.000 1.012 136 D CA 0.997 55.038 54.000 0.068 0.000 0.905 136 D CB -0.454 40.367 40.800 0.036 0.000 0.895 136 D HN 0.673 nan 8.370 nan 0.000 0.532 137 Q N -0.381 119.502 119.800 0.139 0.000 2.281 137 Q HA 0.295 4.637 4.340 0.002 0.000 0.215 137 Q C 0.237 176.310 176.000 0.123 0.000 0.867 137 Q CA -0.099 55.785 55.803 0.135 0.000 0.940 137 Q CB 1.091 29.927 28.738 0.164 0.000 1.111 137 Q HN 0.287 nan 8.270 nan 0.000 0.513 138 L N 1.274 122.597 121.223 0.167 0.000 2.307 138 L HA 0.382 4.723 4.340 0.002 0.000 0.282 138 L C -0.291 176.632 176.870 0.088 0.000 1.051 138 L CA -0.957 53.929 54.840 0.077 0.000 0.804 138 L CB 1.510 43.616 42.059 0.078 0.000 1.197 138 L HN -0.158 nan 8.230 nan 0.000 0.431 139 V N 3.070 122.953 119.914 -0.051 0.000 2.432 139 V HA 0.193 4.314 4.120 0.002 0.000 0.275 139 V C -0.299 175.704 176.094 -0.151 0.000 1.043 139 V CA -0.230 62.045 62.300 -0.041 0.000 0.925 139 V CB 1.222 33.002 31.823 -0.072 0.000 0.985 139 V HN 0.393 nan 8.190 nan 0.000 0.466 140 F N 3.626 123.421 119.950 -0.258 0.000 2.410 140 F HA 0.682 5.210 4.527 0.002 0.000 0.349 140 F C 0.787 176.457 175.800 -0.217 0.000 1.117 140 F CA -0.410 57.357 58.000 -0.389 0.000 1.104 140 F CB 1.260 40.018 39.000 -0.403 0.000 1.122 140 F HN 0.523 nan 8.300 nan 0.000 0.483 141 G N 4.398 112.845 108.800 -0.588 0.000 2.607 141 G HA2 0.332 4.293 3.960 0.002 0.000 0.332 141 G HA3 0.332 4.293 3.960 0.002 0.000 0.332 141 G C -0.585 174.070 174.900 -0.408 0.000 1.046 141 G CA -0.426 44.455 45.100 -0.365 0.000 1.099 141 G HN 0.703 nan 8.290 nan 0.000 0.451 142 S N 1.602 117.298 115.700 -0.007 0.000 2.603 142 S HA 0.306 4.777 4.470 0.002 0.000 0.268 142 S C 0.671 175.294 174.600 0.037 0.000 1.317 142 S CA -0.636 57.654 58.200 0.150 0.000 1.012 142 S CB 0.724 64.150 63.200 0.377 0.000 0.926 142 S HN 0.744 nan 8.310 nan 0.000 0.539 143 D N 2.551 123.004 120.400 0.089 0.000 2.414 143 D HA 0.256 4.897 4.640 0.002 0.000 0.259 143 D C -2.006 174.387 176.300 0.156 0.000 1.269 143 D CA -1.515 52.551 54.000 0.110 0.000 1.028 143 D CB -0.991 39.930 40.800 0.201 0.000 1.093 143 D HN 0.220 nan 8.370 nan 0.000 0.545 144 P HA -0.059 nan 4.420 nan 0.000 0.222 144 P C 0.519 177.909 177.300 0.150 0.000 1.147 144 P CA 1.457 64.642 63.100 0.143 0.000 0.790 144 P CB 0.158 31.944 31.700 0.143 0.000 0.780 145 E N -2.918 117.397 120.200 0.193 0.000 2.391 145 E HA 0.073 4.424 4.350 0.002 0.000 0.206 145 E C 1.436 178.109 176.600 0.122 0.000 0.851 145 E CA -0.110 56.388 56.400 0.163 0.000 1.059 145 E CB -0.646 29.175 29.700 0.202 0.000 1.065 145 E HN 0.109 nan 8.360 nan 0.000 0.512 146 F N 2.583 122.518 119.950 -0.025 0.000 2.202 146 F HA -0.164 4.364 4.527 0.002 0.000 0.301 146 F C 2.220 177.952 175.800 -0.114 0.000 1.082 146 F CA 1.388 59.267 58.000 -0.202 0.000 1.313 146 F CB -0.020 38.788 39.000 -0.320 0.000 1.024 146 F HN -0.013 nan 8.300 nan 0.000 0.495 147 A N -0.715 122.161 122.820 0.093 0.000 1.933 147 A HA -0.174 4.147 4.320 0.002 0.000 0.218 147 A C 2.231 179.757 177.584 -0.096 0.000 1.175 147 A CA 2.147 54.185 52.037 0.002 0.000 0.628 147 A CB -1.004 18.047 19.000 0.086 0.000 0.814 147 A HN 0.460 nan 8.150 nan 0.000 0.444 148 S N -1.645 114.014 115.700 -0.068 0.000 2.520 148 S HA 0.265 4.736 4.470 0.002 0.000 0.219 148 S C 0.833 175.385 174.600 -0.081 0.000 1.028 148 S CA -0.545 57.619 58.200 -0.060 0.000 0.921 148 S CB -0.012 63.182 63.200 -0.011 0.000 0.844 148 S HN 0.457 nan 8.310 nan 0.000 0.495 149 R N 2.688 123.122 120.500 -0.109 0.000 2.679 149 R HA 0.187 4.528 4.340 0.002 0.000 0.268 149 R C -1.492 174.730 176.300 -0.130 0.000 1.044 149 R CA -1.088 54.957 56.100 -0.092 0.000 1.105 149 R CB 0.118 30.363 30.300 -0.092 0.000 0.989 149 R HN 0.201 nan 8.270 nan 0.000 0.447 150 P HA -0.159 nan 4.420 nan 0.000 0.221 150 P C 0.040 177.312 177.300 -0.045 0.000 1.150 150 P CA 1.302 64.375 63.100 -0.045 0.000 0.800 150 P CB 0.182 31.883 31.700 0.002 0.000 0.787 151 D N -0.888 119.487 120.400 -0.041 0.000 2.339 151 D HA 0.077 4.718 4.640 0.002 0.000 0.217 151 D C 1.349 177.505 176.300 -0.240 0.000 1.050 151 D CA -0.022 53.968 54.000 -0.016 0.000 0.856 151 D CB -0.464 40.399 40.800 0.105 0.000 0.922 151 D HN 0.069 nan 8.370 nan 0.000 0.518 152 G N 0.686 109.136 108.800 -0.583 0.000 3.411 152 G HA2 0.214 4.175 3.960 0.002 0.000 0.186 152 G HA3 0.214 4.175 3.960 0.002 0.000 0.186 152 G C 1.164 175.465 174.900 -0.999 0.000 1.766 152 G CA -0.398 43.767 45.100 -1.559 0.000 0.971 152 G HN 0.146 nan 8.290 nan 0.000 0.590 153 L N 1.289 122.008 121.223 -0.840 0.000 2.083 153 L HA -0.038 4.303 4.340 0.002 0.000 0.209 153 L C -0.102 176.633 176.870 -0.224 0.000 1.083 153 L CA 1.150 55.774 54.840 -0.361 0.000 0.752 153 L CB -0.957 40.931 42.059 -0.287 0.000 0.899 153 L HN 0.267 nan 8.230 nan 0.000 0.433 154 P HA -0.212 nan 4.420 nan 0.000 0.216 154 P C 1.406 178.643 177.300 -0.105 0.000 1.150 154 P CA 1.140 64.160 63.100 -0.132 0.000 0.837 154 P CB 0.106 31.738 31.700 -0.113 0.000 0.786 155 Q N -0.639 119.096 119.800 -0.109 0.000 2.123 155 Q HA -0.096 4.245 4.340 0.002 0.000 0.199 155 Q C 1.966 177.964 176.000 -0.002 0.000 0.966 155 Q CA 1.303 57.088 55.803 -0.030 0.000 0.845 155 Q CB -0.890 27.862 28.738 0.024 0.000 0.907 155 Q HN 0.033 nan 8.270 nan 0.000 0.439 156 I N 1.029 121.596 120.570 -0.004 0.000 2.127 156 I HA -0.289 3.882 4.170 0.002 0.000 0.241 156 I C 2.248 178.276 176.117 -0.147 0.000 1.075 156 I CA 1.722 63.047 61.300 0.041 0.000 1.334 156 I CB -1.325 36.705 38.000 0.049 0.000 1.040 156 I HN 0.382 nan 8.210 nan 0.000 0.405 157 K N 1.230 121.518 120.400 -0.186 0.000 2.032 157 K HA -0.292 4.029 4.320 0.002 0.000 0.218 157 K C 2.272 178.774 176.600 -0.164 0.000 1.054 157 K CA 2.441 58.607 56.287 -0.201 0.000 0.941 157 K CB -0.161 32.262 32.500 -0.128 0.000 0.720 157 K HN 0.158 nan 8.250 nan 0.000 0.449 158 K N -0.131 120.201 120.400 -0.114 0.000 2.062 158 K HA -0.077 4.244 4.320 0.002 0.000 0.205 158 K C 1.879 178.407 176.600 -0.120 0.000 1.051 158 K CA 1.258 57.488 56.287 -0.095 0.000 0.941 158 K CB 0.179 32.639 32.500 -0.067 0.000 0.719 158 K HN 0.061 nan 8.250 nan 0.000 0.440 159 V N 0.096 119.925 119.914 -0.141 0.000 2.407 159 V HA -0.157 3.964 4.120 0.002 0.000 0.245 159 V C 1.588 177.461 176.094 -0.369 0.000 1.041 159 V CA 1.407 63.559 62.300 -0.245 0.000 1.040 159 V CB -0.392 31.273 31.823 -0.263 0.000 0.671 159 V HN 0.283 nan 8.190 nan 0.000 0.455 160 Y N 0.171 120.304 120.300 -0.278 0.000 2.509 160 Y HA 0.433 4.984 4.550 0.002 0.000 0.270 160 Y C 1.907 177.590 175.900 -0.361 0.000 1.103 160 Y CA 0.593 58.466 58.100 -0.379 0.000 1.278 160 Y CB 0.227 38.223 38.460 -0.773 0.000 1.087 160 Y HN 0.321 nan 8.280 nan 0.000 0.542 161 G N 0.707 109.366 108.800 -0.234 0.000 2.171 161 G HA2 -0.247 3.714 3.960 0.002 0.000 0.238 161 G HA3 -0.247 3.714 3.960 0.002 0.000 0.238 161 G C -0.404 174.493 174.900 -0.004 0.000 1.039 161 G CA 0.186 45.230 45.100 -0.093 0.000 0.759 161 G HN 0.369 nan 8.290 nan 0.000 0.501 162 F N -1.708 118.214 119.950 -0.047 0.000 2.654 162 F HA 0.861 5.389 4.527 0.001 0.000 0.308 162 F C -0.503 175.137 175.800 -0.268 0.000 1.108 162 F CA -2.144 55.768 58.000 -0.146 0.000 0.957 162 F CB 0.904 39.802 39.000 -0.171 0.000 1.309 162 F HN 0.129 nan 8.300 nan 0.000 0.446 163 E N 1.309 121.518 120.200 0.016 0.000 2.299 163 E HA 0.598 4.949 4.350 0.002 0.000 0.260 163 E C -1.623 174.871 176.600 -0.177 0.000 0.944 163 E CA -0.926 55.406 56.400 -0.112 0.000 0.815 163 E CB 2.209 31.895 29.700 -0.024 0.000 1.252 163 E HN 0.428 nan 8.360 nan 0.000 0.418 164 F N 1.008 121.034 119.950 0.126 0.000 2.408 164 F HA 0.256 4.784 4.527 0.002 0.000 0.325 164 F C 1.778 177.626 175.800 0.080 0.000 1.082 164 F CA -0.523 57.545 58.000 0.114 0.000 1.032 164 F CB 0.827 39.916 39.000 0.149 0.000 1.259 164 F HN 0.434 nan 8.300 nan 0.000 0.503 165 K N 0.226 120.786 120.400 0.268 0.000 2.032 165 K HA -0.152 4.169 4.320 0.002 0.000 0.209 165 K C 0.113 176.795 176.600 0.136 0.000 1.048 165 K CA 1.725 58.105 56.287 0.155 0.000 0.927 165 K CB 0.084 32.659 32.500 0.124 0.000 0.712 165 K HN 0.716 nan 8.250 nan 0.000 0.441 166 E N -0.328 119.966 120.200 0.157 0.000 2.331 166 E HA 0.246 4.597 4.350 0.002 0.000 0.275 166 E C -1.852 174.840 176.600 0.153 0.000 0.895 166 E CA -0.757 55.714 56.400 0.119 0.000 0.753 166 E CB 2.297 32.041 29.700 0.073 0.000 1.216 166 E HN -0.084 nan 8.360 nan 0.000 0.434 167 V N 3.775 123.772 119.914 0.138 0.000 2.384 167 V HA 0.427 4.548 4.120 0.002 0.000 0.287 167 V C -0.367 175.794 176.094 0.111 0.000 1.020 167 V CA -0.734 61.666 62.300 0.168 0.000 0.850 167 V CB 1.423 33.339 31.823 0.155 0.000 0.987 167 V HN 0.557 nan 8.190 nan 0.000 0.436 168 K N 3.704 124.161 120.400 0.095 0.000 2.207 168 K HA 0.626 4.947 4.320 0.002 0.000 0.255 168 K C -0.729 175.907 176.600 0.060 0.000 0.941 168 K CA -0.692 55.624 56.287 0.049 0.000 0.825 168 K CB 2.345 34.845 32.500 0.001 0.000 1.119 168 K HN 0.642 nan 8.250 nan 0.000 0.430 169 Q N 2.454 122.286 119.800 0.052 0.000 2.257 169 Q HA 0.605 4.946 4.340 0.002 0.000 0.262 169 Q C -0.437 175.579 176.000 0.026 0.000 0.997 169 Q CA -0.670 55.167 55.803 0.056 0.000 0.873 169 Q CB 2.011 30.791 28.738 0.071 0.000 1.312 169 Q HN 0.572 nan 8.270 nan 0.000 0.450 170 M N -1.561 118.053 119.600 0.022 0.000 2.833 170 M HA 0.485 4.966 4.480 0.002 0.000 0.270 170 M C -1.356 174.960 176.300 0.026 0.000 1.209 170 M CA -1.054 54.252 55.300 0.011 0.000 0.826 170 M CB 1.676 34.260 32.600 -0.027 0.000 1.657 170 M HN 0.253 nan 8.290 nan 0.000 0.492 171 E N 1.279 121.502 120.200 0.038 0.000 2.415 171 E HA 0.159 4.510 4.350 0.002 0.000 0.262 171 E C -1.971 174.644 176.600 0.025 0.000 1.038 171 E CA -1.175 55.265 56.400 0.067 0.000 0.921 171 E CB 0.669 30.425 29.700 0.093 0.000 0.950 171 E HN 0.420 nan 8.360 nan 0.000 0.438 172 P HA -0.167 nan 4.420 nan 0.000 0.216 172 P C 1.371 178.595 177.300 -0.127 0.000 1.153 172 P CA 1.696 64.710 63.100 -0.143 0.000 0.858 172 P CB 0.120 31.695 31.700 -0.209 0.000 0.789 173 T N -1.671 112.904 114.554 0.036 0.000 3.035 173 T HA 0.008 4.360 4.350 0.002 0.000 0.268 173 T C 1.447 176.227 174.700 0.134 0.000 1.109 173 T CA 0.547 62.729 62.100 0.137 0.000 1.119 173 T CB -0.744 68.235 68.868 0.185 0.000 0.900 173 T HN -0.041 nan 8.240 nan 0.000 0.503 174 L N 0.108 121.354 121.223 0.039 0.000 2.395 174 L HA 0.131 4.472 4.340 0.002 0.000 0.218 174 L C 2.526 179.357 176.870 -0.065 0.000 1.130 174 L CA 0.425 55.272 54.840 0.011 0.000 0.826 174 L CB -0.431 41.624 42.059 -0.006 0.000 0.941 174 L HN 0.342 nan 8.230 nan 0.000 0.451 175 M N -1.101 118.376 119.600 -0.205 0.000 2.108 175 M HA -0.235 4.246 4.480 0.002 0.000 0.261 175 M C 2.170 178.244 176.300 -0.377 0.000 1.066 175 M CA 2.141 57.195 55.300 -0.410 0.000 1.107 175 M CB -0.465 31.699 32.600 -0.727 0.000 1.356 175 M HN 0.171 nan 8.290 nan 0.000 0.406 176 Y N 0.185 120.479 120.300 -0.009 0.000 2.220 176 Y HA -0.106 4.445 4.550 0.002 0.000 0.291 176 Y C 2.457 178.457 175.900 0.168 0.000 1.129 176 Y CA 0.937 59.120 58.100 0.138 0.000 1.161 176 Y CB -0.467 38.119 38.460 0.209 0.000 0.997 176 Y HN 0.232 nan 8.280 nan 0.000 0.522 177 E N 0.131 120.451 120.200 0.199 0.000 2.072 177 E HA -0.150 4.201 4.350 0.002 0.000 0.190 177 E C 2.444 178.973 176.600 -0.118 0.000 0.982 177 E CA 0.938 57.279 56.400 -0.098 0.000 0.803 177 E CB -0.322 29.328 29.700 -0.083 0.000 0.755 177 E HN 0.450 nan 8.360 nan 0.000 0.453 178 A N 1.679 124.442 122.820 -0.095 0.000 1.940 178 A HA -0.163 4.158 4.320 0.002 0.000 0.219 178 A C 2.171 179.662 177.584 -0.154 0.000 1.176 178 A CA 1.030 52.991 52.037 -0.127 0.000 0.631 178 A CB -0.504 18.415 19.000 -0.136 0.000 0.814 178 A HN 0.285 nan 8.150 nan 0.000 0.446 179 I N -1.216 119.256 120.570 -0.163 0.000 2.480 179 I HA -0.115 4.056 4.170 0.002 0.000 0.251 179 I C 2.317 178.355 176.117 -0.131 0.000 1.124 179 I CA 1.521 62.714 61.300 -0.178 0.000 1.444 179 I CB -0.193 37.678 38.000 -0.214 0.000 1.098 179 I HN 0.389 nan 8.210 nan 0.000 0.428 180 K N 1.151 121.488 120.400 -0.104 0.000 2.063 180 K HA -0.208 4.113 4.320 0.002 0.000 0.208 180 K C 1.039 177.552 176.600 -0.144 0.000 1.048 180 K CA 2.246 58.455 56.287 -0.131 0.000 0.928 180 K CB -0.220 32.102 32.500 -0.297 0.000 0.713 180 K HN 0.454 nan 8.250 nan 0.000 0.442 181 N N 0.189 118.798 118.700 -0.152 0.000 2.268 181 N HA 0.082 4.824 4.740 0.002 0.000 0.204 181 N C -0.733 174.712 175.510 -0.108 0.000 1.124 181 N CA -0.064 52.909 53.050 -0.128 0.000 0.838 181 N CB 0.555 38.963 38.487 -0.131 0.000 0.994 181 N HN 0.121 nan 8.380 nan 0.000 0.489 182 K N -0.662 119.667 120.400 -0.119 0.000 3.446 182 K HA -0.287 4.035 4.320 0.002 0.000 0.312 182 K C 0.465 176.994 176.600 -0.118 0.000 1.329 182 K CA 0.690 56.905 56.287 -0.120 0.000 0.935 182 K CB -1.370 31.076 32.500 -0.091 0.000 1.281 182 K HN 0.438 nan 8.250 nan 0.000 0.457 183 Q N 0.413 120.143 119.800 -0.117 0.000 2.224 183 Q HA -0.047 4.295 4.340 0.002 0.000 0.203 183 Q C 1.123 177.046 176.000 -0.127 0.000 0.970 183 Q CA 1.451 57.191 55.803 -0.106 0.000 0.865 183 Q CB 0.220 28.901 28.738 -0.096 0.000 0.922 183 Q HN 0.458 nan 8.270 nan 0.000 0.445 184 V N -4.006 115.804 119.914 -0.173 0.000 3.130 184 V HA 0.335 4.456 4.120 0.002 0.000 0.310 184 V C -0.696 175.227 176.094 -0.285 0.000 1.158 184 V CA -0.922 61.244 62.300 -0.224 0.000 1.029 184 V CB 2.201 33.863 31.823 -0.269 0.000 1.057 184 V HN -0.146 nan 8.190 nan 0.000 0.436 185 D N 0.358 120.544 120.400 -0.356 0.000 2.423 185 D HA 0.288 4.929 4.640 0.002 0.000 0.212 185 D C 0.167 176.154 176.300 -0.522 0.000 1.060 185 D CA 0.824 54.545 54.000 -0.464 0.000 0.872 185 D CB 1.608 42.089 40.800 -0.532 0.000 1.012 185 D HN 0.435 nan 8.370 nan 0.000 0.503 186 V N 2.134 121.705 119.914 -0.571 0.000 2.808 186 V HA 0.457 4.578 4.120 0.002 0.000 0.308 186 V C -0.368 175.140 176.094 -0.976 0.000 1.099 186 V CA -1.052 60.858 62.300 -0.651 0.000 0.920 186 V CB 2.645 34.072 31.823 -0.660 0.000 1.014 186 V HN 0.031 nan 8.190 nan 0.000 0.425 187 I N 1.500 121.579 120.570 -0.819 0.000 2.828 187 I HA 0.760 4.931 4.170 0.002 0.000 0.302 187 I C -2.796 172.911 176.117 -0.684 0.000 1.101 187 I CA -2.630 58.111 61.300 -0.932 0.000 1.031 187 I CB 3.145 40.756 38.000 -0.648 0.000 1.231 187 I HN 0.412 nan 8.210 nan 0.000 0.427 188 P HA 0.282 nan 4.420 nan 0.000 0.241 188 P C -0.129 177.098 177.300 -0.123 0.000 1.780 188 P CA -0.011 62.791 63.100 -0.497 0.000 1.111 188 P CB 0.528 31.507 31.700 -1.201 0.000 1.852 189 A N 4.003 126.765 122.820 -0.098 0.000 2.466 189 A HA 0.242 4.563 4.320 0.002 0.000 0.238 189 A C -0.377 177.363 177.584 0.260 0.000 1.074 189 A CA 0.143 52.222 52.037 0.071 0.000 0.774 189 A CB -0.243 18.825 19.000 0.113 0.000 1.015 189 A HN 0.352 nan 8.150 nan 0.000 0.498 190 Y N 0.857 121.140 120.300 -0.028 0.000 2.327 190 Y HA 0.270 4.821 4.550 0.001 0.000 0.336 190 Y C 1.991 177.842 175.900 -0.081 0.000 1.035 190 Y CA -0.352 57.642 58.100 -0.177 0.000 1.165 190 Y CB 0.883 39.190 38.460 -0.255 0.000 1.181 190 Y HN 0.821 nan 8.280 nan 0.000 0.494 191 T N -3.341 111.234 114.554 0.036 0.000 3.072 191 T HA -0.117 4.234 4.350 0.002 0.000 0.266 191 T C 1.239 175.958 174.700 0.031 0.000 1.127 191 T CA 1.205 63.330 62.100 0.042 0.000 1.107 191 T CB -0.491 68.401 68.868 0.040 0.000 0.910 191 T HN 0.664 nan 8.240 nan 0.000 0.513 192 T N -1.219 113.359 114.554 0.040 0.000 3.219 192 T HA 0.146 4.497 4.350 0.002 0.000 0.249 192 T C 0.150 174.823 174.700 -0.045 0.000 1.099 192 T CA -0.407 61.689 62.100 -0.008 0.000 0.988 192 T CB -0.135 68.721 68.868 -0.020 0.000 0.999 192 T HN 0.237 nan 8.240 nan 0.000 0.550 193 D N 1.986 122.347 120.400 -0.065 0.000 2.392 193 D HA 0.235 4.876 4.640 0.002 0.000 0.228 193 D C 1.017 177.164 176.300 -0.255 0.000 1.074 193 D CA -0.214 53.659 54.000 -0.211 0.000 0.838 193 D CB 1.819 42.385 40.800 -0.390 0.000 1.067 193 D HN 0.299 nan 8.370 nan 0.000 0.511 194 S N 3.275 118.848 115.700 -0.212 0.000 2.607 194 S HA -0.024 4.447 4.470 0.002 0.000 0.224 194 S C 1.503 175.929 174.600 -0.289 0.000 0.969 194 S CA 0.079 58.171 58.200 -0.180 0.000 0.927 194 S CB 0.035 63.172 63.200 -0.104 0.000 0.772 194 S HN 0.429 nan 8.310 nan 0.000 0.533 195 R N 0.607 120.796 120.500 -0.519 0.000 2.193 195 R HA 0.027 4.368 4.340 0.002 0.000 0.229 195 R C 1.867 177.871 176.300 -0.492 0.000 1.110 195 R CA 0.995 56.607 56.100 -0.814 0.000 0.988 195 R CB -0.664 28.926 30.300 -1.184 0.000 0.871 195 R HN 0.355 nan 8.270 nan 0.000 0.458 196 V N 1.398 121.159 119.914 -0.255 0.000 2.233 196 V HA -0.313 3.808 4.120 0.002 0.000 0.247 196 V C 1.956 178.037 176.094 -0.022 0.000 1.050 196 V CA 2.377 64.667 62.300 -0.017 0.000 1.010 196 V CB -0.495 31.342 31.823 0.023 0.000 0.637 196 V HN 0.361 nan 8.190 nan 0.000 0.444 197 D N -0.471 119.890 120.400 -0.064 0.000 2.117 197 D HA -0.152 4.489 4.640 0.002 0.000 0.198 197 D C 2.043 178.326 176.300 -0.029 0.000 0.982 197 D CA 1.331 55.310 54.000 -0.035 0.000 0.828 197 D CB -0.171 40.600 40.800 -0.048 0.000 0.967 197 D HN 0.387 nan 8.370 nan 0.000 0.464 198 L N -0.714 120.441 121.223 -0.114 0.000 2.083 198 L HA -0.085 4.256 4.340 0.002 0.000 0.209 198 L C 1.251 178.203 176.870 0.137 0.000 1.083 198 L CA 0.545 55.339 54.840 -0.077 0.000 0.752 198 L CB -0.268 41.644 42.059 -0.245 0.000 0.899 198 L HN 0.120 nan 8.230 nan 0.000 0.433 199 F N -0.344 119.611 119.950 0.008 0.000 2.645 199 F HA 0.174 4.702 4.527 0.003 0.000 0.300 199 F C 1.023 176.831 175.800 0.015 0.000 1.115 199 F CA -0.777 57.232 58.000 0.014 0.000 1.355 199 F CB -1.467 37.551 39.000 0.030 0.000 1.026 199 F HN 0.127 nan 8.300 nan 0.000 0.536 200 N N 1.179 119.983 118.700 0.174 0.000 2.756 200 N HA -0.217 4.524 4.740 0.002 0.000 0.248 200 N C -0.917 174.652 175.510 0.098 0.000 1.062 200 N CA 0.283 53.396 53.050 0.106 0.000 0.696 200 N CB -1.323 37.217 38.487 0.087 0.000 0.946 200 N HN 0.293 nan 8.380 nan 0.000 0.548 201 L N -0.562 120.721 121.223 0.100 0.000 2.358 201 L HA 0.486 4.828 4.340 0.002 0.000 0.268 201 L C 0.776 177.686 176.870 0.066 0.000 1.032 201 L CA -0.807 54.082 54.840 0.082 0.000 0.805 201 L CB 1.434 43.550 42.059 0.094 0.000 1.253 201 L HN 0.114 nan 8.230 nan 0.000 0.452 202 K N 1.997 122.435 120.400 0.064 0.000 2.463 202 K HA 0.399 4.721 4.320 0.002 0.000 0.255 202 K C -1.026 175.613 176.600 0.065 0.000 0.942 202 K CA -0.712 55.615 56.287 0.066 0.000 0.814 202 K CB 1.429 33.976 32.500 0.079 0.000 1.122 202 K HN 0.390 nan 8.250 nan 0.000 0.425 203 I N 5.789 126.396 120.570 0.061 0.000 2.533 203 I HA 0.075 4.246 4.170 0.002 0.000 0.284 203 I C 0.353 176.519 176.117 0.080 0.000 1.109 203 I CA -0.159 61.180 61.300 0.065 0.000 1.412 203 I CB 0.519 38.557 38.000 0.063 0.000 1.396 203 I HN 0.571 nan 8.210 nan 0.000 0.543 204 L N 5.841 127.119 121.223 0.093 0.000 2.326 204 L HA 0.257 4.598 4.340 0.002 0.000 0.278 204 L C 0.892 177.833 176.870 0.120 0.000 1.092 204 L CA -0.533 54.374 54.840 0.112 0.000 0.810 204 L CB 0.663 42.800 42.059 0.130 0.000 1.153 204 L HN 0.594 nan 8.230 nan 0.000 0.439 205 E N 2.165 122.439 120.200 0.123 0.000 2.415 205 E HA -0.117 4.235 4.350 0.002 0.000 0.263 205 E C -0.546 176.162 176.600 0.180 0.000 0.995 205 E CA -0.463 56.020 56.400 0.138 0.000 0.915 205 E CB 0.723 30.499 29.700 0.128 0.000 0.951 205 E HN 0.459 nan 8.360 nan 0.000 0.449 206 D N 4.332 124.855 120.400 0.205 0.000 2.558 206 D HA -0.041 4.600 4.640 0.002 0.000 0.221 206 D C 0.486 176.972 176.300 0.309 0.000 1.143 206 D CA -0.269 53.910 54.000 0.298 0.000 1.010 206 D CB 0.118 41.081 40.800 0.273 0.000 1.068 206 D HN 0.529 nan 8.370 nan 0.000 0.511 207 D N 1.624 122.227 120.400 0.337 0.000 2.264 207 D HA -0.174 4.467 4.640 0.002 0.000 0.208 207 D C 0.778 177.186 176.300 0.179 0.000 0.966 207 D CA 0.682 54.827 54.000 0.242 0.000 0.864 207 D CB 0.164 41.103 40.800 0.231 0.000 0.933 207 D HN 0.353 nan 8.370 nan 0.000 0.499 208 K N -0.451 120.047 120.400 0.163 0.000 2.358 208 K HA 0.258 4.579 4.320 0.002 0.000 0.200 208 K C 0.739 177.325 176.600 -0.024 0.000 1.030 208 K CA 0.334 56.574 56.287 -0.077 0.000 1.097 208 K CB 0.986 33.197 32.500 -0.482 0.000 0.862 208 K HN 0.198 nan 8.250 nan 0.000 0.534 209 G N 1.656 110.542 108.800 0.144 0.000 2.246 209 G HA2 -0.332 3.629 3.960 0.002 0.000 0.273 209 G HA3 -0.332 3.629 3.960 0.002 0.000 0.273 209 G C 0.787 175.888 174.900 0.335 0.000 1.055 209 G CA 0.356 45.600 45.100 0.239 0.000 0.851 209 G HN 0.367 nan 8.290 nan 0.000 0.500 210 A N -0.956 122.039 122.820 0.292 0.000 1.902 210 A HA 0.381 4.702 4.320 0.002 0.000 0.217 210 A C 1.449 179.289 177.584 0.426 0.000 1.181 210 A CA 1.292 53.531 52.037 0.335 0.000 0.623 210 A CB -0.003 19.205 19.000 0.346 0.000 0.818 210 A HN 0.884 nan 8.150 nan 0.000 0.443 211 L N 1.191 122.566 121.223 0.253 0.000 2.307 211 L HA 0.343 4.684 4.340 0.002 0.000 0.282 211 L C -2.164 174.348 176.870 -0.598 0.000 1.051 211 L CA -2.340 52.511 54.840 0.018 0.000 0.804 211 L CB 1.367 43.569 42.059 0.239 0.000 1.197 211 L HN 0.142 nan 8.230 nan 0.000 0.431 212 P HA 0.235 nan 4.420 nan 0.000 0.274 212 P C -2.734 173.963 177.300 -1.005 0.000 1.256 212 P CA -1.724 60.264 63.100 -1.853 0.000 0.795 212 P CB -0.083 30.425 31.700 -1.986 0.000 1.038 213 P HA 0.165 nan 4.420 nan 0.000 0.275 213 P C -1.154 175.830 177.300 -0.528 0.000 1.227 213 P CA 0.134 63.008 63.100 -0.376 0.000 0.781 213 P CB 0.108 31.705 31.700 -0.171 0.000 0.906 214 Y N 0.552 120.798 120.300 -0.090 0.000 2.837 214 Y HA 0.241 4.792 4.550 0.001 0.000 0.356 214 Y C 0.445 176.375 175.900 0.051 0.000 1.035 214 Y CA -0.590 57.488 58.100 -0.038 0.000 1.165 214 Y CB 0.448 38.798 38.460 -0.182 0.000 1.147 214 Y HN 0.226 nan 8.280 nan 0.000 0.628 215 D N 2.176 122.647 120.400 0.118 0.000 2.312 215 D HA 0.421 5.062 4.640 0.002 0.000 0.252 215 D C -0.176 176.092 176.300 -0.053 0.000 1.150 215 D CA -0.010 54.007 54.000 0.028 0.000 0.870 215 D CB 1.220 42.043 40.800 0.038 0.000 1.153 215 D HN 0.528 nan 8.370 nan 0.000 0.457 216 A N 4.121 126.736 122.820 -0.343 0.000 2.409 216 A HA 0.527 4.848 4.320 0.002 0.000 0.262 216 A C 0.244 177.574 177.584 -0.423 0.000 1.113 216 A CA -0.285 51.370 52.037 -0.638 0.000 0.790 216 A CB -0.165 18.128 19.000 -1.179 0.000 1.046 216 A HN 0.600 nan 8.150 nan 0.000 0.496 217 I N -0.323 120.007 120.570 -0.399 0.000 2.769 217 I HA 0.616 4.787 4.170 0.002 0.000 0.298 217 I C -0.867 175.077 176.117 -0.289 0.000 1.128 217 I CA -1.072 60.085 61.300 -0.238 0.000 1.031 217 I CB 2.074 39.971 38.000 -0.171 0.000 1.235 217 I HN 0.424 nan 8.210 nan 0.000 0.423 218 I N 5.503 125.956 120.570 -0.195 0.000 2.325 218 I HA 0.398 4.569 4.170 0.002 0.000 0.291 218 I C -0.039 175.959 176.117 -0.199 0.000 1.019 218 I CA -0.578 60.602 61.300 -0.201 0.000 1.302 218 I CB 1.234 39.161 38.000 -0.120 0.000 1.401 218 I HN 0.516 nan 8.210 nan 0.000 0.485 219 I N 4.795 125.203 120.570 -0.271 0.000 2.562 219 I HA 0.807 4.978 4.170 0.002 0.000 0.301 219 I C -0.899 175.138 176.117 -0.133 0.000 1.003 219 I CA -0.812 60.366 61.300 -0.203 0.000 1.127 219 I CB 2.046 39.910 38.000 -0.226 0.000 1.304 219 I HN 0.172 nan 8.210 nan 0.000 0.446 220 V N 3.657 123.529 119.914 -0.071 0.000 2.841 220 V HA 0.354 4.475 4.120 0.002 0.000 0.310 220 V C -0.425 175.651 176.094 -0.029 0.000 1.090 220 V CA -0.755 61.519 62.300 -0.043 0.000 0.930 220 V CB 1.886 33.680 31.823 -0.049 0.000 1.014 220 V HN 1.011 nan 8.190 nan 0.000 0.425 221 N N 2.430 121.114 118.700 -0.026 0.000 2.399 221 N HA 0.235 4.976 4.740 0.002 0.000 0.250 221 N C 1.294 176.788 175.510 -0.027 0.000 1.272 221 N CA 0.248 53.276 53.050 -0.036 0.000 0.928 221 N CB 0.683 39.141 38.487 -0.049 0.000 1.158 221 N HN 0.688 nan 8.380 nan 0.000 0.463 222 G N -0.281 108.504 108.800 -0.025 0.000 2.422 222 G HA2 -0.352 3.609 3.960 0.002 0.000 0.218 222 G HA3 -0.352 3.609 3.960 0.002 0.000 0.218 222 G C 1.210 176.103 174.900 -0.012 0.000 1.146 222 G CA 0.611 45.702 45.100 -0.016 0.000 0.769 222 G HN 0.826 nan 8.290 nan 0.000 0.547 223 N N 0.020 118.713 118.700 -0.013 0.000 2.106 223 N HA -0.126 4.616 4.740 0.002 0.000 0.188 223 N C 2.099 177.608 175.510 -0.002 0.000 1.029 223 N CA 1.753 54.800 53.050 -0.006 0.000 0.848 223 N CB -0.125 38.358 38.487 -0.006 0.000 1.007 223 N HN 0.215 nan 8.380 nan 0.000 0.423 224 T N 0.605 115.154 114.554 -0.008 0.000 2.867 224 T HA 0.002 4.353 4.350 0.002 0.000 0.268 224 T C 1.843 176.535 174.700 -0.014 0.000 1.057 224 T CA 1.047 63.141 62.100 -0.011 0.000 1.136 224 T CB -0.259 68.594 68.868 -0.025 0.000 0.874 224 T HN 0.402 nan 8.240 nan 0.000 0.466 225 A N 1.239 124.050 122.820 -0.015 0.000 2.121 225 A HA 0.006 4.328 4.320 0.002 0.000 0.218 225 A C 2.153 179.736 177.584 -0.002 0.000 1.154 225 A CA 1.113 53.142 52.037 -0.013 0.000 0.679 225 A CB -0.343 18.648 19.000 -0.015 0.000 0.795 225 A HN 0.378 nan 8.150 nan 0.000 0.458 226 K N 0.153 120.556 120.400 0.004 0.000 2.365 226 K HA -0.074 4.247 4.320 0.002 0.000 0.199 226 K C 0.212 176.824 176.600 0.021 0.000 1.045 226 K CA 0.737 57.031 56.287 0.011 0.000 0.962 226 K CB 0.058 32.565 32.500 0.012 0.000 0.759 226 K HN 0.355 nan 8.250 nan 0.000 0.469 227 D N 1.110 121.526 120.400 0.027 0.000 2.435 227 D HA -0.002 4.639 4.640 0.002 0.000 0.230 227 D C 0.079 176.405 176.300 0.042 0.000 1.215 227 D CA 0.176 54.206 54.000 0.050 0.000 0.947 227 D CB 0.504 41.351 40.800 0.078 0.000 1.048 227 D HN 0.094 nan 8.370 nan 0.000 0.512 228 E N 1.966 122.190 120.200 0.041 0.000 2.204 228 E HA -0.228 4.123 4.350 0.002 0.000 0.195 228 E C 1.506 178.134 176.600 0.046 0.000 0.990 228 E CA 0.852 57.272 56.400 0.033 0.000 0.821 228 E CB 0.294 30.011 29.700 0.029 0.000 0.750 228 E HN 0.215 nan 8.360 nan 0.000 0.477 229 K N 1.085 121.533 120.400 0.079 0.000 2.057 229 K HA -0.125 4.196 4.320 0.002 0.000 0.206 229 K C 1.928 178.598 176.600 0.118 0.000 1.050 229 K CA 0.764 57.119 56.287 0.114 0.000 0.935 229 K CB -0.418 32.174 32.500 0.154 0.000 0.715 229 K HN 0.081 nan 8.250 nan 0.000 0.439 230 L N 0.971 122.248 121.223 0.089 0.000 2.017 230 L HA -0.126 4.215 4.340 0.002 0.000 0.208 230 L C 2.005 178.824 176.870 -0.086 0.000 1.073 230 L CA 1.760 56.524 54.840 -0.127 0.000 0.745 230 L CB -1.008 40.921 42.059 -0.216 0.000 0.894 230 L HN 0.246 nan 8.230 nan 0.000 0.432 231 I N 0.413 120.961 120.570 -0.037 0.000 2.163 231 I HA -0.279 3.892 4.170 0.002 0.000 0.243 231 I C 2.828 178.939 176.117 -0.010 0.000 1.085 231 I CA 1.707 62.991 61.300 -0.026 0.000 1.347 231 I CB -1.400 36.593 38.000 -0.010 0.000 1.044 231 I HN 0.464 nan 8.210 nan 0.000 0.408 232 S N 0.598 116.304 115.700 0.009 0.000 2.399 232 S HA -0.100 4.371 4.470 0.002 0.000 0.231 232 S C 2.054 176.665 174.600 0.018 0.000 1.022 232 S CA 1.139 59.350 58.200 0.018 0.000 0.983 232 S CB -0.910 62.308 63.200 0.030 0.000 0.803 232 S HN 0.236 nan 8.310 nan 0.000 0.480 233 V N 2.266 122.189 119.914 0.015 0.000 2.307 233 V HA -0.086 4.035 4.120 0.002 0.000 0.245 233 V C 2.588 178.681 176.094 -0.002 0.000 1.045 233 V CA 1.739 64.046 62.300 0.013 0.000 1.024 233 V CB -0.888 30.937 31.823 0.004 0.000 0.651 233 V HN 0.483 nan 8.190 nan 0.000 0.449 234 L N -0.371 120.837 121.223 -0.025 0.000 2.079 234 L HA -0.200 4.141 4.340 0.002 0.000 0.210 234 L C 2.450 179.321 176.870 0.000 0.000 1.081 234 L CA 1.629 56.456 54.840 -0.022 0.000 0.752 234 L CB -0.658 41.376 42.059 -0.042 0.000 0.896 234 L HN 0.307 nan 8.230 nan 0.000 0.433 235 K N 0.103 120.506 120.400 0.005 0.000 2.439 235 K HA -0.034 4.288 4.320 0.002 0.000 0.197 235 K C 1.972 178.586 176.600 0.023 0.000 1.041 235 K CA 0.536 56.832 56.287 0.014 0.000 0.970 235 K CB -0.014 32.495 32.500 0.014 0.000 0.773 235 K HN 0.313 nan 8.250 nan 0.000 0.479 236 L N 0.643 121.882 121.223 0.027 0.000 2.265 236 L HA -0.161 4.181 4.340 0.002 0.000 0.215 236 L C 1.768 178.669 176.870 0.052 0.000 1.117 236 L CA 0.994 55.854 54.840 0.035 0.000 0.782 236 L CB -0.250 41.830 42.059 0.035 0.000 0.914 236 L HN 0.203 nan 8.230 nan 0.000 0.441 237 L N -0.622 120.636 121.223 0.058 0.000 2.592 237 L HA 0.038 4.380 4.340 0.002 0.000 0.227 237 L C 0.790 177.704 176.870 0.074 0.000 1.127 237 L CA -0.363 54.529 54.840 0.087 0.000 0.884 237 L CB -0.134 41.976 42.059 0.085 0.000 1.065 237 L HN 0.092 nan 8.230 nan 0.000 0.457 238 E N 1.498 121.726 120.200 0.048 0.000 2.585 238 E HA -0.146 4.205 4.350 0.002 0.000 0.252 238 E C 0.258 176.884 176.600 0.042 0.000 0.981 238 E CA 0.397 56.817 56.400 0.034 0.000 0.943 238 E CB -0.036 29.677 29.700 0.020 0.000 0.923 238 E HN 0.159 nan 8.360 nan 0.000 0.486 239 D N 3.637 124.060 120.400 0.039 0.000 2.955 239 D HA -0.241 4.400 4.640 0.002 0.000 0.226 239 D C 0.439 176.793 176.300 0.091 0.000 1.178 239 D CA 0.526 54.555 54.000 0.049 0.000 0.808 239 D CB -0.243 40.569 40.800 0.019 0.000 1.099 239 D HN 0.522 nan 8.370 nan 0.000 0.421 240 R N -0.223 120.353 120.500 0.127 0.000 2.246 240 R HA 0.237 4.578 4.340 0.002 0.000 0.199 240 R C 1.099 177.548 176.300 0.247 0.000 0.984 240 R CA 0.301 56.511 56.100 0.183 0.000 1.015 240 R CB 0.560 30.987 30.300 0.212 0.000 0.930 240 R HN 0.354 nan 8.270 nan 0.000 0.475 241 I N 2.815 123.502 120.570 0.196 0.000 2.390 241 I HA 0.091 4.263 4.170 0.002 0.000 0.283 241 I C -0.421 175.812 176.117 0.195 0.000 1.016 241 I CA -1.016 60.356 61.300 0.120 0.000 1.151 241 I CB 1.359 39.386 38.000 0.045 0.000 1.293 241 I HN -0.062 nan 8.210 nan 0.000 0.458 242 D N 2.724 123.190 120.400 0.109 0.000 2.466 242 D HA 0.150 4.791 4.640 0.002 0.000 0.262 242 D C 1.343 177.671 176.300 0.046 0.000 1.177 242 D CA -0.452 53.624 54.000 0.127 0.000 1.035 242 D CB 0.525 41.377 40.800 0.087 0.000 1.105 242 D HN 0.540 nan 8.370 nan 0.000 0.551 243 T N -2.651 111.953 114.554 0.083 0.000 2.746 243 T HA -0.232 4.120 4.350 0.002 0.000 0.267 243 T C 1.225 175.885 174.700 -0.067 0.000 1.039 243 T CA 1.621 63.731 62.100 0.017 0.000 1.142 243 T CB -0.694 68.220 68.868 0.076 0.000 0.866 243 T HN 0.615 nan 8.240 nan 0.000 0.444 244 D N 0.640 121.019 120.400 -0.036 0.000 2.178 244 D HA -0.104 4.537 4.640 0.002 0.000 0.202 244 D C 1.861 178.115 176.300 -0.077 0.000 0.974 244 D CA 1.281 55.250 54.000 -0.051 0.000 0.841 244 D CB -0.754 40.030 40.800 -0.027 0.000 0.953 244 D HN 0.381 nan 8.370 nan 0.000 0.478 245 T N 0.808 115.312 114.554 -0.083 0.000 2.770 245 T HA -0.113 4.238 4.350 0.002 0.000 0.263 245 T C 1.860 176.425 174.700 -0.226 0.000 1.039 245 T CA 1.181 63.217 62.100 -0.107 0.000 1.142 245 T CB -0.226 68.598 68.868 -0.072 0.000 0.868 245 T HN 0.009 nan 8.240 nan 0.000 0.435 246 M N 1.222 120.608 119.600 -0.357 0.000 2.108 246 M HA -0.006 4.475 4.480 0.002 0.000 0.261 246 M C 2.155 178.282 176.300 -0.289 0.000 1.066 246 M CA 1.504 56.499 55.300 -0.508 0.000 1.107 246 M CB -0.328 31.646 32.600 -1.043 0.000 1.356 246 M HN 0.024 nan 8.290 nan 0.000 0.406 247 R N -0.583 119.794 120.500 -0.205 0.000 2.083 247 R HA -0.154 4.187 4.340 0.002 0.000 0.237 247 R C 2.021 178.285 176.300 -0.060 0.000 1.137 247 R CA 1.823 57.855 56.100 -0.114 0.000 0.951 247 R CB -0.505 29.739 30.300 -0.094 0.000 0.851 247 R HN 0.475 nan 8.270 nan 0.000 0.434 248 A N 0.862 123.641 122.820 -0.068 0.000 1.902 248 A HA -0.115 4.206 4.320 0.002 0.000 0.217 248 A C 2.200 179.820 177.584 0.059 0.000 1.181 248 A CA 1.222 53.248 52.037 -0.018 0.000 0.623 248 A CB -0.509 18.468 19.000 -0.037 0.000 0.818 248 A HN 0.343 nan 8.150 nan 0.000 0.443 249 L N -0.411 120.802 121.223 -0.017 0.000 2.056 249 L HA -0.188 4.153 4.340 0.002 0.000 0.207 249 L C 2.289 179.185 176.870 0.044 0.000 1.078 249 L CA 1.202 56.040 54.840 -0.003 0.000 0.749 249 L CB -0.741 41.245 42.059 -0.122 0.000 0.901 249 L HN 0.342 nan 8.230 nan 0.000 0.433 250 N N -0.301 118.405 118.700 0.010 0.000 2.120 250 N HA -0.245 4.496 4.740 0.002 0.000 0.188 250 N C 1.743 177.313 175.510 0.099 0.000 1.024 250 N CA 1.336 54.415 53.050 0.049 0.000 0.852 250 N CB -0.443 38.040 38.487 -0.007 0.000 1.003 250 N HN 0.370 nan 8.380 nan 0.000 0.424 251 Y N 1.818 122.094 120.300 -0.039 0.000 2.181 251 Y HA -0.206 4.347 4.550 0.004 0.000 0.288 251 Y C 2.230 178.124 175.900 -0.010 0.000 1.146 251 Y CA 1.709 59.776 58.100 -0.054 0.000 1.164 251 Y CB -0.256 38.159 38.460 -0.076 0.000 0.982 251 Y HN 0.121 nan 8.280 nan 0.000 0.515 252 Q N -1.331 118.543 119.800 0.124 0.000 2.181 252 Q HA -0.256 4.085 4.340 0.002 0.000 0.205 252 Q C 1.884 177.880 176.000 -0.006 0.000 0.980 252 Q CA 1.989 57.819 55.803 0.044 0.000 0.862 252 Q CB -0.414 28.398 28.738 0.123 0.000 0.905 252 Q HN 0.695 nan 8.270 nan 0.000 0.429 253 Y N 1.282 121.540 120.300 -0.069 0.000 2.176 253 Y HA -0.145 4.406 4.550 0.001 0.000 0.291 253 Y C 1.709 177.554 175.900 -0.092 0.000 1.122 253 Y CA 1.467 59.538 58.100 -0.049 0.000 1.128 253 Y CB 0.183 38.654 38.460 0.018 0.000 1.005 253 Y HN 0.039 nan 8.280 nan 0.000 0.509 254 D N -0.998 119.379 120.400 -0.038 0.000 2.213 254 D HA -0.072 4.569 4.640 0.002 0.000 0.205 254 D C 2.011 178.163 176.300 -0.248 0.000 0.961 254 D CA 1.326 55.248 54.000 -0.129 0.000 0.853 254 D CB 0.350 41.115 40.800 -0.058 0.000 0.967 254 D HN 0.322 nan 8.370 nan 0.000 0.496 255 V N 0.879 120.555 119.914 -0.398 0.000 2.743 255 V HA -0.012 4.109 4.120 0.002 0.000 0.237 255 V C 2.028 177.880 176.094 -0.403 0.000 1.113 255 V CA 0.598 62.618 62.300 -0.466 0.000 1.141 255 V CB -0.060 31.254 31.823 -0.847 0.000 0.873 255 V HN -0.006 nan 8.190 nan 0.000 0.486 256 E N 0.263 120.186 120.200 -0.463 0.000 2.358 256 E HA -0.067 4.284 4.350 0.002 0.000 0.195 256 E C 0.236 176.727 176.600 -0.181 0.000 1.010 256 E CA 0.137 56.385 56.400 -0.252 0.000 0.856 256 E CB 0.121 29.723 29.700 -0.164 0.000 0.795 256 E HN 0.279 nan 8.360 nan 0.000 0.504 257 K N 0.408 120.669 120.400 -0.231 0.000 3.281 257 K HA -0.154 4.168 4.320 0.002 0.000 0.295 257 K C -0.485 176.003 176.600 -0.186 0.000 1.233 257 K CA 0.759 56.898 56.287 -0.247 0.000 0.866 257 K CB -2.059 30.328 32.500 -0.189 0.000 1.265 257 K HN 0.197 nan 8.250 nan 0.000 0.482 258 K N 1.374 121.703 120.400 -0.118 0.000 2.319 258 K HA 0.084 4.405 4.320 0.002 0.000 0.265 258 K C 0.337 176.941 176.600 0.007 0.000 1.000 258 K CA -0.452 55.815 56.287 -0.033 0.000 0.943 258 K CB 0.465 32.977 32.500 0.020 0.000 0.950 258 K HN -0.006 nan 8.250 nan 0.000 0.485 259 D N 0.837 121.258 120.400 0.034 0.000 2.443 259 D HA -0.030 4.611 4.640 0.002 0.000 0.239 259 D C 0.919 177.321 176.300 0.170 0.000 1.136 259 D CA 0.204 54.254 54.000 0.083 0.000 0.879 259 D CB 1.293 42.121 40.800 0.047 0.000 1.195 259 D HN 0.601 nan 8.370 nan 0.000 0.443 260 A N 4.105 127.060 122.820 0.226 0.000 1.902 260 A HA -0.203 4.118 4.320 0.002 0.000 0.217 260 A C 2.075 179.719 177.584 0.101 0.000 1.181 260 A CA 1.596 53.735 52.037 0.170 0.000 0.623 260 A CB -0.248 18.808 19.000 0.093 0.000 0.818 260 A HN 0.658 nan 8.150 nan 0.000 0.443 261 R N -0.262 120.287 120.500 0.081 0.000 2.081 261 R HA -0.168 4.174 4.340 0.002 0.000 0.235 261 R C 2.214 178.556 176.300 0.070 0.000 1.131 261 R CA 1.728 57.867 56.100 0.066 0.000 0.960 261 R CB -0.318 30.012 30.300 0.050 0.000 0.856 261 R HN 0.703 nan 8.270 nan 0.000 0.436 262 E N 0.444 120.685 120.200 0.069 0.000 2.058 262 E HA -0.221 4.131 4.350 0.002 0.000 0.194 262 E C 1.997 178.646 176.600 0.083 0.000 0.997 262 E CA 1.692 58.131 56.400 0.066 0.000 0.801 262 E CB -0.116 29.617 29.700 0.054 0.000 0.746 262 E HN 0.436 nan 8.360 nan 0.000 0.450 263 I N 0.921 121.549 120.570 0.097 0.000 2.163 263 I HA -0.287 3.884 4.170 0.002 0.000 0.243 263 I C 2.604 178.795 176.117 0.125 0.000 1.085 263 I CA 1.195 62.560 61.300 0.108 0.000 1.347 263 I CB -0.324 37.744 38.000 0.114 0.000 1.044 263 I HN 0.168 nan 8.210 nan 0.000 0.408 264 A N 0.097 122.983 122.820 0.110 0.000 1.898 264 A HA -0.245 4.076 4.320 0.002 0.000 0.216 264 A C 2.266 179.952 177.584 0.170 0.000 1.181 264 A CA 1.792 53.912 52.037 0.138 0.000 0.620 264 A CB -0.565 18.493 19.000 0.097 0.000 0.819 264 A HN 0.374 nan 8.150 nan 0.000 0.442 265 M N 0.238 119.907 119.600 0.115 0.000 2.086 265 M HA -0.093 4.388 4.480 0.002 0.000 0.261 265 M C 2.189 178.539 176.300 0.084 0.000 1.067 265 M CA 2.240 57.593 55.300 0.087 0.000 1.116 265 M CB -0.605 32.032 32.600 0.062 0.000 1.348 265 M HN 0.306 nan 8.290 nan 0.000 0.407 266 S N -0.036 115.722 115.700 0.097 0.000 2.359 266 S HA -0.156 4.315 4.470 0.002 0.000 0.224 266 S C 1.714 176.371 174.600 0.095 0.000 1.035 266 S CA 1.635 59.885 58.200 0.084 0.000 1.018 266 S CB -0.827 62.430 63.200 0.094 0.000 0.876 266 S HN 0.638 nan 8.310 nan 0.000 0.448 267 F N 2.317 122.280 119.950 0.021 0.000 2.102 267 F HA -0.060 4.467 4.527 0.001 0.000 0.298 267 F C 1.832 177.642 175.800 0.018 0.000 1.105 267 F CA 1.256 59.267 58.000 0.018 0.000 1.239 267 F CB -0.453 38.557 39.000 0.016 0.000 0.991 267 F HN 0.085 nan 8.300 nan 0.000 0.474 268 L N 0.073 121.273 121.223 -0.039 0.000 2.131 268 L HA -0.218 4.124 4.340 0.002 0.000 0.210 268 L C 2.494 179.269 176.870 -0.158 0.000 1.092 268 L CA 1.371 56.136 54.840 -0.124 0.000 0.759 268 L CB -0.616 41.470 42.059 0.045 0.000 0.903 268 L HN 0.145 nan 8.230 nan 0.000 0.435 269 K N -0.132 120.210 120.400 -0.098 0.000 2.031 269 K HA -0.193 4.128 4.320 0.002 0.000 0.205 269 K C 1.978 178.510 176.600 -0.113 0.000 1.049 269 K CA 1.120 57.361 56.287 -0.077 0.000 0.939 269 K CB -0.068 32.414 32.500 -0.030 0.000 0.717 269 K HN 0.252 nan 8.250 nan 0.000 0.438 270 E N 0.777 120.895 120.200 -0.138 0.000 2.160 270 E HA -0.191 4.160 4.350 0.002 0.000 0.195 270 E C 1.559 178.040 176.600 -0.198 0.000 0.991 270 E CA 0.985 57.302 56.400 -0.137 0.000 0.810 270 E CB 0.304 29.944 29.700 -0.101 0.000 0.742 270 E HN 0.161 nan 8.360 nan 0.000 0.466 271 Q N -0.948 118.646 119.800 -0.343 0.000 2.403 271 Q HA 0.065 4.407 4.340 0.002 0.000 0.203 271 Q C 1.111 176.997 176.000 -0.190 0.000 0.932 271 Q CA 0.789 56.391 55.803 -0.335 0.000 0.945 271 Q CB 0.999 29.366 28.738 -0.619 0.000 1.045 271 Q HN 0.460 nan 8.270 nan 0.000 0.511 272 G N 1.005 109.718 108.800 -0.144 0.000 2.155 272 G HA2 -0.293 3.668 3.960 0.002 0.000 0.257 272 G HA3 -0.293 3.668 3.960 0.002 0.000 0.257 272 G C 0.752 175.612 174.900 -0.067 0.000 0.983 272 G CA 0.637 45.686 45.100 -0.084 0.000 0.676 272 G HN 0.419 nan 8.290 nan 0.000 0.528 273 L N -0.524 120.649 121.223 -0.084 0.000 2.341 273 L HA 0.307 4.649 4.340 0.002 0.000 0.214 273 L C 1.352 178.210 176.870 -0.020 0.000 1.115 273 L CA 1.175 55.989 54.840 -0.044 0.000 0.820 273 L CB 0.172 42.207 42.059 -0.039 0.000 0.944 273 L HN 0.507 nan 8.230 nan 0.000 0.452 274 V N -3.763 116.135 119.914 -0.027 0.000 2.686 274 V HA 0.531 4.653 4.120 0.002 0.000 0.306 274 V C -0.354 175.731 176.094 -0.015 0.000 1.065 274 V CA -1.176 61.119 62.300 -0.008 0.000 0.894 274 V CB 1.865 33.692 31.823 0.007 0.000 1.004 274 V HN -0.147 nan 8.190 nan 0.000 0.424 275 K N 0.000 120.396 120.400 -0.008 0.000 2.780 275 K HA 0.000 4.321 4.320 0.002 0.000 0.191 275 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 275 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 275 K HN 0.000 nan 8.250 nan 0.000 0.543