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_A 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 0.000 176.700 176.600 0.166 0.000 1.382 6 E CA 0.000 56.437 56.400 0.061 0.000 0.976 6 E CB 0.000 29.763 29.700 0.105 0.000 0.812 7 R N 1.463 122.038 120.500 0.124 0.000 2.297 7 R HA 0.530 4.717 4.340 -0.255 0.000 0.308 7 R C -1.247 175.112 176.300 0.098 0.000 1.029 7 R CA -0.260 55.900 56.100 0.099 0.000 0.929 7 R CB 0.900 31.235 30.300 0.058 0.000 1.046 7 R HN 0.153 nan 8.270 nan 0.000 0.461 8 V N 5.351 125.312 119.914 0.078 0.000 2.524 8 V HA 0.276 4.243 4.120 -0.255 0.000 0.297 8 V C -0.654 175.453 176.094 0.021 0.000 1.035 8 V CA -0.860 61.458 62.300 0.029 0.000 0.867 8 V CB 1.835 33.641 31.823 -0.028 0.000 1.004 8 V HN 0.509 nan 8.190 nan 0.000 0.426 9 V N 6.314 126.238 119.914 0.016 0.000 2.398 9 V HA 0.542 4.509 4.120 -0.255 0.000 0.286 9 V C -0.176 175.929 176.094 0.018 0.000 1.026 9 V CA -0.409 61.902 62.300 0.018 0.000 0.868 9 V CB 1.821 33.654 31.823 0.015 0.000 0.982 9 V HN 0.706 nan 8.190 nan 0.000 0.443 10 I N 3.793 124.378 120.570 0.024 0.000 2.378 10 I HA 0.570 4.587 4.170 -0.255 0.000 0.291 10 I C 1.006 177.147 176.117 0.041 0.000 0.992 10 I CA -0.070 61.253 61.300 0.037 0.000 1.154 10 I CB 1.680 39.697 38.000 0.028 0.000 1.315 10 I HN 0.719 nan 8.210 nan 0.000 0.448 11 G N 3.693 112.531 108.800 0.063 0.000 2.616 11 G HA2 0.600 4.407 3.960 -0.255 0.000 0.268 11 G HA3 0.600 4.407 3.960 -0.255 0.000 0.268 11 G C -0.665 174.233 174.900 -0.004 0.000 1.213 11 G CA -0.247 44.847 45.100 -0.010 0.000 0.926 11 G HN 0.677 nan 8.290 nan 0.000 0.523 12 S N -0.977 114.678 115.700 -0.075 0.000 2.548 12 S HA 0.478 4.795 4.470 -0.255 0.000 0.278 12 S C -0.873 173.640 174.600 -0.146 0.000 1.150 12 S CA -1.081 57.051 58.200 -0.113 0.000 0.907 12 S CB 1.855 64.989 63.200 -0.110 0.000 1.108 12 S HN 0.658 nan 8.310 nan 0.000 0.459 13 K N 1.667 121.955 120.400 -0.186 0.000 2.107 13 K HA 0.451 4.617 4.320 -0.255 0.000 0.251 13 K C -2.476 173.945 176.600 -0.299 0.000 1.012 13 K CA -2.208 54.012 56.287 -0.111 0.000 0.920 13 K CB 0.428 32.980 32.500 0.087 0.000 1.033 13 K HN 0.435 nan 8.250 nan 0.000 0.478 14 P HA 0.142 nan 4.420 nan 0.000 0.219 14 P C -1.460 175.947 177.300 0.177 0.000 1.847 14 P CA -0.167 62.963 63.100 0.050 0.000 1.059 14 P CB -0.557 31.278 31.700 0.225 0.000 1.900 15 F N -0.678 119.037 119.950 -0.391 0.000 2.693 15 F HA 0.392 4.767 4.527 -0.253 0.000 0.309 15 F C 1.069 176.601 175.800 -0.447 0.000 1.129 15 F CA -1.310 56.565 58.000 -0.208 0.000 0.948 15 F CB -0.143 38.836 39.000 -0.036 0.000 1.315 15 F HN -0.141 nan 8.300 nan 0.000 0.447 16 N N 0.910 119.607 118.700 -0.004 0.000 2.103 16 N HA -0.387 4.200 4.740 -0.255 0.000 0.200 16 N C 1.162 176.468 175.510 -0.340 0.000 1.016 16 N CA 2.471 55.362 53.050 -0.265 0.000 0.890 16 N CB -0.971 37.528 38.487 0.020 0.000 1.075 16 N HN 0.914 nan 8.380 nan 0.000 0.506 17 E N -0.432 119.684 120.200 -0.141 0.000 2.208 17 E HA -0.159 4.037 4.350 -0.255 0.000 0.193 17 E C 1.651 178.116 176.600 -0.226 0.000 0.988 17 E CA 0.653 56.982 56.400 -0.118 0.000 0.828 17 E CB -0.264 29.479 29.700 0.072 0.000 0.763 17 E HN 0.365 nan 8.360 nan 0.000 0.478 18 Q N 0.434 119.920 119.800 -0.524 0.000 2.077 18 Q HA -0.184 4.003 4.340 -0.255 0.000 0.206 18 Q C 2.005 177.766 176.000 -0.397 0.000 0.989 18 Q CA 1.714 57.177 55.803 -0.565 0.000 0.853 18 Q CB -0.524 27.630 28.738 -0.973 0.000 0.907 18 Q HN 0.513 nan 8.270 nan 0.000 0.418 19 Y N 0.280 120.401 120.300 -0.299 0.000 2.200 19 Y HA -0.114 4.283 4.550 -0.254 0.000 0.290 19 Y C 2.318 178.114 175.900 -0.175 0.000 1.137 19 Y CA 0.517 58.475 58.100 -0.237 0.000 1.163 19 Y CB -0.658 37.591 38.460 -0.351 0.000 0.988 19 Y HN 0.041 nan 8.280 nan 0.000 0.518 20 I N -0.595 119.934 120.570 -0.069 0.000 2.202 20 I HA -0.285 3.732 4.170 -0.255 0.000 0.242 20 I C 2.131 178.229 176.117 -0.033 0.000 1.091 20 I CA 1.343 62.617 61.300 -0.042 0.000 1.368 20 I CB -0.517 37.433 38.000 -0.083 0.000 1.058 20 I HN 0.161 nan 8.210 nan 0.000 0.410 21 L N 0.443 121.632 121.223 -0.058 0.000 2.056 21 L HA -0.159 4.028 4.340 -0.255 0.000 0.207 21 L C 2.867 179.730 176.870 -0.011 0.000 1.078 21 L CA 1.225 56.046 54.840 -0.031 0.000 0.749 21 L CB -0.744 41.308 42.059 -0.012 0.000 0.901 21 L HN 0.227 nan 8.230 nan 0.000 0.433 22 A N 0.176 122.986 122.820 -0.017 0.000 1.908 22 A HA -0.238 3.929 4.320 -0.255 0.000 0.218 22 A C 2.112 179.711 177.584 0.025 0.000 1.181 22 A CA 2.005 54.045 52.037 0.006 0.000 0.627 22 A CB -0.623 18.385 19.000 0.013 0.000 0.818 22 A HN 0.467 nan 8.150 nan 0.000 0.445 23 N N -1.007 117.715 118.700 0.036 0.000 2.216 23 N HA -0.102 4.485 4.740 -0.255 0.000 0.183 23 N C 1.824 177.365 175.510 0.052 0.000 1.017 23 N CA 1.424 54.503 53.050 0.049 0.000 0.861 23 N CB -0.283 38.239 38.487 0.060 0.000 0.986 23 N HN 0.599 nan 8.380 nan 0.000 0.428 24 M N 0.837 120.467 119.600 0.050 0.000 2.080 24 M HA -0.147 4.180 4.480 -0.255 0.000 0.260 24 M C 1.912 178.249 176.300 0.061 0.000 1.068 24 M CA 1.497 56.840 55.300 0.072 0.000 1.109 24 M CB -0.050 32.590 32.600 0.067 0.000 1.342 24 M HN 0.035 nan 8.290 nan 0.000 0.405 25 I N -0.189 120.403 120.570 0.036 0.000 2.226 25 I HA -0.258 3.759 4.170 -0.255 0.000 0.245 25 I C 2.573 178.702 176.117 0.018 0.000 1.100 25 I CA 1.185 62.496 61.300 0.019 0.000 1.374 25 I CB -0.635 37.363 38.000 -0.004 0.000 1.057 25 I HN 0.346 nan 8.210 nan 0.000 0.413 26 A N 1.038 123.874 122.820 0.027 0.000 1.883 26 A HA -0.199 3.968 4.320 -0.255 0.000 0.217 26 A C 2.287 179.901 177.584 0.049 0.000 1.186 26 A CA 1.682 53.740 52.037 0.034 0.000 0.624 26 A CB -0.888 18.136 19.000 0.040 0.000 0.822 26 A HN 0.380 nan 8.150 nan 0.000 0.444 27 I N -0.482 120.120 120.570 0.053 0.000 2.226 27 I HA -0.252 3.765 4.170 -0.255 0.000 0.245 27 I C 2.381 178.535 176.117 0.061 0.000 1.100 27 I CA 1.066 62.401 61.300 0.058 0.000 1.374 27 I CB -0.231 37.807 38.000 0.062 0.000 1.057 27 I HN 0.292 nan 8.210 nan 0.000 0.413 28 L N -0.240 121.018 121.223 0.058 0.000 2.056 28 L HA -0.190 3.997 4.340 -0.255 0.000 0.207 28 L C 2.482 179.395 176.870 0.071 0.000 1.078 28 L CA 1.161 56.036 54.840 0.058 0.000 0.749 28 L CB -0.414 41.675 42.059 0.050 0.000 0.901 28 L HN 0.244 nan 8.230 nan 0.000 0.433 29 L N -0.392 120.866 121.223 0.057 0.000 1.994 29 L HA -0.242 3.944 4.340 -0.255 0.000 0.208 29 L C 2.497 179.500 176.870 0.222 0.000 1.071 29 L CA 1.469 56.365 54.840 0.094 0.000 0.745 29 L CB -0.473 41.570 42.059 -0.028 0.000 0.892 29 L HN 0.240 nan 8.230 nan 0.000 0.431 30 E N -0.346 119.939 120.200 0.143 0.000 2.118 30 E HA -0.219 3.977 4.350 -0.255 0.000 0.195 30 E C 2.014 178.668 176.600 0.091 0.000 0.992 30 E CA 0.954 57.424 56.400 0.117 0.000 0.804 30 E CB 0.030 29.777 29.700 0.079 0.000 0.741 30 E HN 0.367 nan 8.360 nan 0.000 0.458 31 E N 0.301 120.551 120.200 0.084 0.000 2.409 31 E HA -0.061 4.135 4.350 -0.255 0.000 0.198 31 E C 0.666 177.308 176.600 0.070 0.000 1.024 31 E CA 0.523 56.962 56.400 0.064 0.000 0.861 31 E CB 0.023 29.755 29.700 0.053 0.000 0.788 31 E HN 0.274 nan 8.360 nan 0.000 0.521 32 N N -0.547 118.223 118.700 0.117 0.000 2.282 32 N HA 0.109 4.696 4.740 -0.255 0.000 0.240 32 N C 0.618 176.166 175.510 0.063 0.000 1.182 32 N CA 0.545 53.671 53.050 0.127 0.000 0.874 32 N CB 1.758 40.365 38.487 0.201 0.000 1.126 32 N HN 0.179 nan 8.380 nan 0.000 0.516 33 G N 0.468 109.271 108.800 0.006 0.000 2.179 33 G HA2 -0.253 3.553 3.960 -0.255 0.000 0.220 33 G HA3 -0.253 3.553 3.960 -0.255 0.000 0.220 33 G C -0.335 174.424 174.900 -0.236 0.000 0.990 33 G CA -0.280 44.732 45.100 -0.146 0.000 0.646 33 G HN 0.311 nan 8.290 nan 0.000 0.517 34 Y N 0.634 120.941 120.300 0.011 0.000 2.354 34 Y HA 0.600 4.997 4.550 -0.255 0.000 0.322 34 Y C 0.989 176.896 175.900 0.012 0.000 1.253 34 Y CA -0.438 57.668 58.100 0.011 0.000 1.272 34 Y CB 0.956 39.423 38.460 0.012 0.000 1.255 34 Y HN -0.055 nan 8.280 nan 0.000 0.500 35 K N 2.051 122.548 120.400 0.161 0.000 2.292 35 K HA 0.652 4.818 4.320 -0.255 0.000 0.270 35 K C -0.818 175.848 176.600 0.110 0.000 1.062 35 K CA -0.435 55.913 56.287 0.102 0.000 0.916 35 K CB 0.842 33.380 32.500 0.063 0.000 1.166 35 K HN 0.665 nan 8.250 nan 0.000 0.458 36 A N 3.725 126.601 122.820 0.092 0.000 2.324 36 A HA 0.464 4.631 4.320 -0.255 0.000 0.330 36 A C -0.704 176.909 177.584 0.048 0.000 1.165 36 A CA -0.686 51.390 52.037 0.066 0.000 0.813 36 A CB 0.788 19.821 19.000 0.055 0.000 1.197 36 A HN 0.714 nan 8.150 nan 0.000 0.484 37 E N 0.563 120.787 120.200 0.039 0.000 2.343 37 E HA 0.522 4.718 4.350 -0.255 0.000 0.270 37 E C -1.509 175.112 176.600 0.034 0.000 0.895 37 E CA -0.954 55.467 56.400 0.035 0.000 0.767 37 E CB 2.421 32.140 29.700 0.031 0.000 1.248 37 E HN 0.319 nan 8.360 nan 0.000 0.440 38 V N 2.350 122.287 119.914 0.038 0.000 2.347 38 V HA 0.219 4.186 4.120 -0.255 0.000 0.280 38 V C -0.139 175.982 176.094 0.045 0.000 1.021 38 V CA -0.679 61.648 62.300 0.045 0.000 0.847 38 V CB 1.093 32.952 31.823 0.060 0.000 0.990 38 V HN 0.529 nan 8.190 nan 0.000 0.444 39 K N 4.716 125.139 120.400 0.038 0.000 2.201 39 K HA 0.476 4.643 4.320 -0.255 0.000 0.278 39 K C -0.266 176.364 176.600 0.051 0.000 1.027 39 K CA -0.089 56.218 56.287 0.034 0.000 0.909 39 K CB 0.901 33.410 32.500 0.015 0.000 1.062 39 K HN 0.759 nan 8.250 nan 0.000 0.465 40 E N 2.173 122.413 120.200 0.066 0.000 2.256 40 E HA 0.399 4.596 4.350 -0.255 0.000 0.267 40 E C -0.073 176.576 176.600 0.083 0.000 0.892 40 E CA -0.629 55.838 56.400 0.112 0.000 0.775 40 E CB 1.784 31.563 29.700 0.132 0.000 1.207 40 E HN 0.852 nan 8.360 nan 0.000 0.420 41 G N 1.333 110.194 108.800 0.102 0.000 2.157 41 G HA2 -0.291 3.515 3.960 -0.255 0.000 0.248 41 G HA3 -0.291 3.515 3.960 -0.255 0.000 0.248 41 G C 0.751 175.680 174.900 0.048 0.000 0.979 41 G CA 0.310 45.458 45.100 0.079 0.000 0.650 41 G HN 0.519 nan 8.290 nan 0.000 0.529 42 L N -0.156 121.083 121.223 0.027 0.000 2.083 42 L HA 0.300 4.487 4.340 -0.255 0.000 0.209 42 L C 2.082 178.961 176.870 0.014 0.000 1.083 42 L CA 2.099 56.941 54.840 0.004 0.000 0.752 42 L CB -0.404 41.635 42.059 -0.034 0.000 0.899 42 L HN 1.263 nan 8.230 nan 0.000 0.433 43 G N -1.936 106.881 108.800 0.029 0.000 2.295 43 G HA2 0.009 3.816 3.960 -0.255 0.000 0.195 43 G HA3 0.009 3.816 3.960 -0.255 0.000 0.195 43 G C -0.122 174.807 174.900 0.049 0.000 1.269 43 G CA -0.547 44.582 45.100 0.048 0.000 1.170 43 G HN 0.363 nan 8.290 nan 0.000 0.511 44 G N -1.859 106.982 108.800 0.067 0.000 2.695 44 G HA2 0.531 4.338 3.960 -0.255 0.000 0.213 44 G HA3 0.531 4.338 3.960 -0.255 0.000 0.213 44 G C 1.333 176.276 174.900 0.071 0.000 1.406 44 G CA 1.439 46.600 45.100 0.102 0.000 1.049 44 G HN 1.183 nan 8.290 nan 0.000 0.573 45 T N 0.419 115.051 114.554 0.130 0.000 2.652 45 T HA -0.135 4.062 4.350 -0.255 0.000 0.267 45 T C 2.505 177.278 174.700 0.122 0.000 1.039 45 T CA 1.440 63.631 62.100 0.152 0.000 1.153 45 T CB -0.406 68.576 68.868 0.190 0.000 0.863 45 T HN 0.207 nan 8.240 nan 0.000 0.428 46 L N 0.596 121.883 121.223 0.107 0.000 2.056 46 L HA -0.060 4.126 4.340 -0.255 0.000 0.207 46 L C 2.647 179.573 176.870 0.094 0.000 1.078 46 L CA 0.833 55.740 54.840 0.112 0.000 0.749 46 L CB -0.563 41.546 42.059 0.083 0.000 0.901 46 L HN 0.153 nan 8.230 nan 0.000 0.433 47 V N -0.372 119.568 119.914 0.043 0.000 2.453 47 V HA -0.195 3.772 4.120 -0.255 0.000 0.247 47 V C 2.180 178.243 176.094 -0.051 0.000 1.048 47 V CA 1.416 63.720 62.300 0.007 0.000 1.049 47 V CB -0.609 31.216 31.823 0.005 0.000 0.672 47 V HN 0.471 nan 8.190 nan 0.000 0.457 48 N N -0.606 118.017 118.700 -0.130 0.000 2.142 48 N HA -0.192 4.395 4.740 -0.255 0.000 0.186 48 N C 1.881 177.232 175.510 -0.265 0.000 1.023 48 N CA 1.738 54.568 53.050 -0.367 0.000 0.852 48 N CB -0.172 37.836 38.487 -0.798 0.000 0.998 48 N HN 0.617 nan 8.380 nan 0.000 0.424 49 Y N 2.248 122.470 120.300 -0.130 0.000 2.220 49 Y HA -0.104 4.295 4.550 -0.252 0.000 0.291 49 Y C 2.389 178.312 175.900 0.038 0.000 1.129 49 Y CA 1.222 59.370 58.100 0.081 0.000 1.161 49 Y CB 0.110 38.653 38.460 0.138 0.000 0.997 49 Y HN -0.038 nan 8.280 nan 0.000 0.522 50 E N 0.340 120.567 120.200 0.046 0.000 2.058 50 E HA -0.264 3.933 4.350 -0.255 0.000 0.194 50 E C 2.373 178.922 176.600 -0.086 0.000 0.997 50 E CA 1.202 57.587 56.400 -0.025 0.000 0.801 50 E CB -0.668 29.045 29.700 0.023 0.000 0.746 50 E HN 0.582 nan 8.360 nan 0.000 0.450 51 A N 1.194 123.966 122.820 -0.079 0.000 1.940 51 A HA -0.174 3.993 4.320 -0.255 0.000 0.219 51 A C 2.253 179.783 177.584 -0.089 0.000 1.176 51 A CA 1.346 53.336 52.037 -0.078 0.000 0.631 51 A CB -0.557 18.393 19.000 -0.084 0.000 0.814 51 A HN 0.237 nan 8.150 nan 0.000 0.446 52 L N -0.171 120.982 121.223 -0.116 0.000 2.056 52 L HA -0.116 4.071 4.340 -0.255 0.000 0.207 52 L C 2.238 179.007 176.870 -0.168 0.000 1.078 52 L CA 2.116 56.897 54.840 -0.099 0.000 0.749 52 L CB -0.467 41.574 42.059 -0.031 0.000 0.901 52 L HN 0.315 nan 8.230 nan 0.000 0.433 53 K N 0.028 120.264 120.400 -0.274 0.000 2.032 53 K HA -0.197 3.970 4.320 -0.255 0.000 0.209 53 K C 1.872 178.402 176.600 -0.117 0.000 1.048 53 K CA 1.974 58.123 56.287 -0.230 0.000 0.927 53 K CB -0.303 32.053 32.500 -0.239 0.000 0.712 53 K HN 0.476 nan 8.250 nan 0.000 0.441 54 R N 0.692 121.138 120.500 -0.090 0.000 2.320 54 R HA 0.072 4.259 4.340 -0.255 0.000 0.211 54 R C 0.268 176.543 176.300 -0.041 0.000 0.931 54 R CA 0.513 56.581 56.100 -0.053 0.000 1.071 54 R CB -0.172 30.104 30.300 -0.040 0.000 1.025 54 R HN 0.080 nan 8.270 nan 0.000 0.495 55 N N -0.030 118.641 118.700 -0.048 0.000 2.850 55 N HA -0.161 4.426 4.740 -0.255 0.000 0.249 55 N C -0.379 175.118 175.510 -0.022 0.000 1.060 55 N CA 1.220 54.251 53.050 -0.031 0.000 0.825 55 N CB -1.313 37.160 38.487 -0.022 0.000 1.132 55 N HN 0.434 nan 8.380 nan 0.000 0.564 56 D N -0.173 120.211 120.400 -0.026 0.000 2.144 56 D HA 0.037 4.523 4.640 -0.255 0.000 0.199 56 D C 1.302 177.593 176.300 -0.015 0.000 0.984 56 D CA 1.763 55.752 54.000 -0.019 0.000 0.834 56 D CB 0.050 40.835 40.800 -0.025 0.000 0.955 56 D HN 0.793 nan 8.370 nan 0.000 0.465 57 I N -3.083 117.477 120.570 -0.018 0.000 2.957 57 I HA 0.390 4.407 4.170 -0.255 0.000 0.310 57 I C 0.336 176.455 176.117 0.005 0.000 1.063 57 I CA -0.837 60.462 61.300 -0.002 0.000 1.033 57 I CB 2.111 40.112 38.000 0.001 0.000 1.230 57 I HN -0.438 nan 8.210 nan 0.000 0.447 58 Q N 2.335 122.142 119.800 0.012 0.000 2.396 58 Q HA 0.445 4.632 4.340 -0.255 0.000 0.220 58 Q C -0.538 175.467 176.000 0.009 0.000 0.900 58 Q CA 0.693 56.496 55.803 0.001 0.000 0.925 58 Q CB 0.549 29.280 28.738 -0.013 0.000 1.065 58 Q HN 0.695 nan 8.270 nan 0.000 0.535 59 L N -3.142 118.108 121.223 0.044 0.000 2.794 59 L HA 0.682 4.869 4.340 -0.255 0.000 0.261 59 L C -1.221 175.742 176.870 0.155 0.000 0.989 59 L CA -1.521 53.349 54.840 0.049 0.000 0.900 59 L CB 0.969 43.012 42.059 -0.027 0.000 1.473 59 L HN 0.047 nan 8.230 nan 0.000 0.414 60 Y N -0.677 119.595 120.300 -0.047 0.000 2.764 60 Y HA 0.860 5.256 4.550 -0.257 0.000 0.331 60 Y C -1.711 174.138 175.900 -0.085 0.000 1.280 60 Y CA -1.554 56.512 58.100 -0.057 0.000 1.065 60 Y CB 1.346 39.783 38.460 -0.037 0.000 1.319 60 Y HN 0.396 nan 8.280 nan 0.000 0.453 61 V N 2.678 122.524 119.914 -0.115 0.000 2.348 61 V HA 0.398 4.364 4.120 -0.255 0.000 0.270 61 V C -0.287 175.567 176.094 -0.400 0.000 1.037 61 V CA -0.124 61.994 62.300 -0.303 0.000 0.872 61 V CB 0.417 32.112 31.823 -0.213 0.000 1.002 61 V HN 0.719 nan 8.190 nan 0.000 0.464 62 E N 3.933 123.769 120.200 -0.606 0.000 2.259 62 E HA 0.592 4.789 4.350 -0.255 0.000 0.257 62 E C -1.574 174.638 176.600 -0.646 0.000 0.998 62 E CA -0.609 55.540 56.400 -0.419 0.000 0.866 62 E CB 1.426 30.904 29.700 -0.371 0.000 1.220 62 E HN 0.458 nan 8.360 nan 0.000 0.415 63 Y N -0.574 119.725 120.300 -0.001 0.000 2.485 63 Y HA 0.205 4.603 4.550 -0.254 0.000 0.345 63 Y C 1.606 177.508 175.900 0.003 0.000 0.998 63 Y CA -0.253 57.853 58.100 0.010 0.000 1.059 63 Y CB 1.989 40.514 38.460 0.107 0.000 1.234 63 Y HN 0.601 nan 8.280 nan 0.000 0.461 64 T N -2.008 112.594 114.554 0.080 0.000 2.684 64 T HA -0.189 4.008 4.350 -0.255 0.000 0.267 64 T C 2.061 176.749 174.700 -0.020 0.000 1.036 64 T CA 1.517 63.620 62.100 0.005 0.000 1.148 64 T CB -0.856 68.022 68.868 0.016 0.000 0.863 64 T HN 0.908 nan 8.240 nan 0.000 0.436 65 G N 0.954 109.650 108.800 -0.173 0.000 2.432 65 G HA2 -0.135 3.672 3.960 -0.255 0.000 0.219 65 G HA3 -0.135 3.672 3.960 -0.255 0.000 0.219 65 G C 1.671 176.536 174.900 -0.059 0.000 1.135 65 G CA 1.330 46.176 45.100 -0.424 0.000 0.767 65 G HN 0.559 nan 8.290 nan 0.000 0.550 66 T N 1.499 116.169 114.554 0.194 0.000 2.770 66 T HA 0.113 4.310 4.350 -0.255 0.000 0.263 66 T C 2.865 177.641 174.700 0.128 0.000 1.039 66 T CA 1.287 63.541 62.100 0.257 0.000 1.142 66 T CB -0.359 68.712 68.868 0.339 0.000 0.868 66 T HN 0.343 nan 8.240 nan 0.000 0.435 67 A N 0.642 123.508 122.820 0.076 0.000 1.883 67 A HA -0.132 4.035 4.320 -0.255 0.000 0.217 67 A C 2.098 179.672 177.584 -0.017 0.000 1.186 67 A CA 1.661 53.678 52.037 -0.034 0.000 0.624 67 A CB -1.133 17.822 19.000 -0.075 0.000 0.822 67 A HN 0.567 nan 8.150 nan 0.000 0.444 68 Y N 1.048 121.308 120.300 -0.065 0.000 2.097 68 Y HA -0.224 4.170 4.550 -0.260 0.000 0.282 68 Y C 2.405 178.313 175.900 0.012 0.000 1.152 68 Y CA 2.424 60.509 58.100 -0.025 0.000 1.136 68 Y CB -0.109 38.361 38.460 0.016 0.000 0.975 68 Y HN 0.358 nan 8.280 nan 0.000 0.498 69 N N -1.026 117.791 118.700 0.195 0.000 2.336 69 N HA -0.059 4.528 4.740 -0.255 0.000 0.177 69 N C 1.695 177.227 175.510 0.037 0.000 1.018 69 N CA 1.368 54.507 53.050 0.147 0.000 0.878 69 N CB 0.212 38.835 38.487 0.226 0.000 0.997 69 N HN 0.250 nan 8.380 nan 0.000 0.433 70 V N 1.525 121.462 119.914 0.038 0.000 2.403 70 V HA 0.039 4.006 4.120 -0.255 0.000 0.239 70 V C 2.256 178.322 176.094 -0.047 0.000 1.041 70 V CA 0.740 63.050 62.300 0.016 0.000 1.051 70 V CB -0.115 31.746 31.823 0.064 0.000 0.704 70 V HN 0.078 nan 8.190 nan 0.000 0.472 71 I N -0.120 120.384 120.570 -0.110 0.000 2.193 71 I HA -0.148 3.869 4.170 -0.255 0.000 0.240 71 I C 2.097 178.089 176.117 -0.208 0.000 1.084 71 I CA 1.625 62.779 61.300 -0.245 0.000 1.365 71 I CB -0.178 37.501 38.000 -0.535 0.000 1.064 71 I HN 0.203 nan 8.210 nan 0.000 0.410 72 L N 0.065 121.165 121.223 -0.205 0.000 2.492 72 L HA 0.102 4.289 4.340 -0.255 0.000 0.223 72 L C 0.663 177.420 176.870 -0.189 0.000 1.132 72 L CA 0.180 54.903 54.840 -0.195 0.000 0.850 72 L CB -0.244 41.674 42.059 -0.235 0.000 0.966 72 L HN 0.215 nan 8.230 nan 0.000 0.454 73 R N 0.533 120.935 120.500 -0.163 0.000 3.502 73 R HA -0.175 4.012 4.340 -0.255 0.000 0.266 73 R C -0.225 175.972 176.300 -0.171 0.000 1.077 73 R CA 0.646 56.672 56.100 -0.124 0.000 0.718 73 R CB -1.838 28.416 30.300 -0.076 0.000 1.120 73 R HN 0.436 nan 8.270 nan 0.000 0.457 74 K N 1.033 121.229 120.400 -0.340 0.000 2.107 74 K HA 0.192 4.359 4.320 -0.255 0.000 0.251 74 K C 0.591 177.068 176.600 -0.206 0.000 1.012 74 K CA -0.649 55.386 56.287 -0.421 0.000 0.920 74 K CB 0.515 32.454 32.500 -0.936 0.000 1.033 74 K HN -0.075 nan 8.250 nan 0.000 0.478 75 Q N 1.476 121.247 119.800 -0.048 0.000 2.267 75 Q HA 0.253 4.440 4.340 -0.255 0.000 0.255 75 Q C -2.332 173.798 176.000 0.217 0.000 0.923 75 Q CA -2.290 53.556 55.803 0.071 0.000 0.925 75 Q CB 0.630 29.380 28.738 0.019 0.000 1.195 75 Q HN 0.280 nan 8.270 nan 0.000 0.417 76 P HA 0.059 nan 4.420 nan 0.000 0.261 76 P C -2.200 174.891 177.300 -0.349 0.000 1.183 76 P CA -0.589 62.387 63.100 -0.206 0.000 0.761 76 P CB -0.173 31.402 31.700 -0.208 0.000 0.785 77 P HA 0.057 nan 4.420 nan 0.000 0.274 77 P C 1.111 178.131 177.300 -0.467 0.000 1.264 77 P CA -0.101 62.770 63.100 -0.381 0.000 0.795 77 P CB 0.590 32.064 31.700 -0.377 0.000 1.064 78 E N -0.701 119.302 120.200 -0.328 0.000 2.106 78 E HA -0.019 4.178 4.350 -0.255 0.000 0.192 78 E C 0.432 176.834 176.600 -0.329 0.000 0.984 78 E CA 1.077 57.306 56.400 -0.285 0.000 0.806 78 E CB -0.074 29.513 29.700 -0.190 0.000 0.750 78 E HN 0.351 nan 8.360 nan 0.000 0.458 79 L N -0.090 120.934 121.223 -0.332 0.000 2.362 79 L HA 0.372 4.558 4.340 -0.255 0.000 0.271 79 L C -0.721 175.980 176.870 -0.282 0.000 1.002 79 L CA -0.857 53.826 54.840 -0.261 0.000 0.818 79 L CB 1.481 43.461 42.059 -0.132 0.000 1.298 79 L HN -0.028 nan 8.230 nan 0.000 0.420 80 W N 2.211 123.470 121.300 -0.069 0.000 2.311 80 W HA 0.250 4.746 4.660 -0.272 0.000 0.310 80 W C 0.202 176.687 176.519 -0.056 0.000 1.274 80 W CA -0.091 57.206 57.345 -0.080 0.000 1.215 80 W CB 0.818 30.233 29.460 -0.074 0.000 1.227 80 W HN 0.339 nan 8.180 nan 0.000 0.523 81 D N 3.507 124.049 120.400 0.238 0.000 2.549 81 D HA 0.016 4.502 4.640 -0.255 0.000 0.251 81 D C 0.659 177.060 176.300 0.169 0.000 1.153 81 D CA -0.301 53.792 54.000 0.155 0.000 0.861 81 D CB 1.760 42.622 40.800 0.104 0.000 1.207 81 D HN 0.564 nan 8.370 nan 0.000 0.543 82 Q N 2.553 122.415 119.800 0.103 0.000 2.014 82 Q HA -0.287 3.900 4.340 -0.255 0.000 0.207 82 Q C 1.423 177.479 176.000 0.094 0.000 0.993 82 Q CA 1.919 57.760 55.803 0.064 0.000 0.850 82 Q CB 0.248 29.002 28.738 0.026 0.000 0.916 82 Q HN 0.406 nan 8.270 nan 0.000 0.417 83 Q N -0.751 119.102 119.800 0.089 0.000 2.167 83 Q HA -0.179 4.008 4.340 -0.255 0.000 0.202 83 Q C 1.642 177.743 176.000 0.168 0.000 0.970 83 Q CA 1.646 57.506 55.803 0.095 0.000 0.855 83 Q CB -0.501 28.263 28.738 0.043 0.000 0.911 83 Q HN 0.601 nan 8.270 nan 0.000 0.438 84 Y N -0.265 120.074 120.300 0.065 0.000 2.128 84 Y HA -0.215 4.182 4.550 -0.256 0.000 0.284 84 Y C 1.585 177.525 175.900 0.067 0.000 1.154 84 Y CA 1.543 59.679 58.100 0.060 0.000 1.149 84 Y CB -0.145 38.331 38.460 0.026 0.000 0.976 84 Y HN 0.129 nan 8.280 nan 0.000 0.505 85 I N -0.295 120.298 120.570 0.038 0.000 2.315 85 I HA -0.284 3.733 4.170 -0.255 0.000 0.248 85 I C 2.371 178.470 176.117 -0.030 0.000 1.117 85 I CA 1.313 62.555 61.300 -0.097 0.000 1.404 85 I CB -1.705 36.231 38.000 -0.107 0.000 1.071 85 I HN 0.330 nan 8.210 nan 0.000 0.419 86 F N 2.362 122.258 119.950 -0.091 0.000 2.102 86 F HA -0.258 4.115 4.527 -0.257 0.000 0.298 86 F C 2.242 177.991 175.800 -0.086 0.000 1.105 86 F CA 1.798 59.753 58.000 -0.076 0.000 1.239 86 F CB -0.159 38.804 39.000 -0.061 0.000 0.991 86 F HN 0.095 nan 8.300 nan 0.000 0.474 87 D N 0.277 120.740 120.400 0.105 0.000 2.117 87 D HA -0.164 4.322 4.640 -0.255 0.000 0.197 87 D C 2.131 178.333 176.300 -0.164 0.000 0.987 87 D CA 1.348 55.344 54.000 -0.006 0.000 0.829 87 D CB -0.396 40.410 40.800 0.011 0.000 0.961 87 D HN 0.417 nan 8.370 nan 0.000 0.460 88 E N 0.367 120.425 120.200 -0.237 0.000 2.152 88 E HA -0.051 4.146 4.350 -0.255 0.000 0.192 88 E C 2.428 178.966 176.600 -0.105 0.000 0.983 88 E CA 0.135 56.426 56.400 -0.181 0.000 0.818 88 E CB -0.101 29.488 29.700 -0.185 0.000 0.758 88 E HN 0.158 nan 8.360 nan 0.000 0.467 89 V N 1.718 121.559 119.914 -0.122 0.000 2.270 89 V HA -0.230 3.737 4.120 -0.255 0.000 0.245 89 V C 2.569 178.524 176.094 -0.231 0.000 1.043 89 V CA 1.819 64.031 62.300 -0.148 0.000 1.014 89 V CB -0.397 31.322 31.823 -0.175 0.000 0.645 89 V HN 0.203 nan 8.190 nan 0.000 0.447 90 K N 0.022 120.199 120.400 -0.372 0.000 2.074 90 K HA -0.247 3.920 4.320 -0.255 0.000 0.209 90 K C 2.223 178.720 176.600 -0.171 0.000 1.048 90 K CA 1.785 57.872 56.287 -0.333 0.000 0.926 90 K CB -0.106 32.135 32.500 -0.430 0.000 0.713 90 K HN 0.380 nan 8.250 nan 0.000 0.444 91 K N -0.852 119.465 120.400 -0.138 0.000 2.062 91 K HA -0.045 4.122 4.320 -0.255 0.000 0.205 91 K C 2.170 178.728 176.600 -0.070 0.000 1.051 91 K CA 1.178 57.416 56.287 -0.083 0.000 0.941 91 K CB -0.117 32.343 32.500 -0.068 0.000 0.719 91 K HN 0.316 nan 8.250 nan 0.000 0.440 92 G N 1.298 110.049 108.800 -0.083 0.000 2.402 92 G HA2 -0.188 3.619 3.960 -0.255 0.000 0.216 92 G HA3 -0.188 3.619 3.960 -0.255 0.000 0.216 92 G C 1.488 176.358 174.900 -0.050 0.000 1.162 92 G CA 0.381 45.438 45.100 -0.071 0.000 0.777 92 G HN 0.064 nan 8.290 nan 0.000 0.539 93 L N -0.391 120.799 121.223 -0.056 0.000 2.056 93 L HA 0.006 4.193 4.340 -0.255 0.000 0.207 93 L C 2.678 179.561 176.870 0.021 0.000 1.078 93 L CA 0.410 55.254 54.840 0.007 0.000 0.749 93 L CB -0.389 41.668 42.059 -0.002 0.000 0.901 93 L HN 0.211 nan 8.230 nan 0.000 0.433 94 L N 0.017 121.228 121.223 -0.020 0.000 2.027 94 L HA -0.207 3.980 4.340 -0.255 0.000 0.206 94 L C 2.599 179.465 176.870 -0.006 0.000 1.074 94 L CA 1.788 56.619 54.840 -0.015 0.000 0.745 94 L CB -0.623 41.417 42.059 -0.031 0.000 0.898 94 L HN 0.255 nan 8.230 nan 0.000 0.433 95 E N -0.388 119.805 120.200 -0.013 0.000 2.072 95 E HA -0.214 3.983 4.350 -0.255 0.000 0.191 95 E C 1.943 178.544 176.600 0.001 0.000 0.985 95 E CA 1.285 57.680 56.400 -0.009 0.000 0.801 95 E CB -0.018 29.672 29.700 -0.017 0.000 0.750 95 E HN 0.582 nan 8.360 nan 0.000 0.452 96 A N 1.008 123.834 122.820 0.010 0.000 1.854 96 A HA -0.110 4.057 4.320 -0.255 0.000 0.214 96 A C 1.540 179.150 177.584 0.043 0.000 1.192 96 A CA 1.720 53.774 52.037 0.028 0.000 0.611 96 A CB 0.006 19.031 19.000 0.041 0.000 0.832 96 A HN 0.281 nan 8.150 nan 0.000 0.442 97 D N -2.796 117.638 120.400 0.058 0.000 2.525 97 D HA 0.276 4.762 4.640 -0.255 0.000 0.231 97 D C 0.969 177.275 176.300 0.010 0.000 1.216 97 D CA 0.754 54.779 54.000 0.041 0.000 0.813 97 D CB 0.605 41.447 40.800 0.070 0.000 1.108 97 D HN 0.604 nan 8.370 nan 0.000 0.524 98 G N 1.605 110.412 108.800 0.011 0.000 2.155 98 G HA2 -0.296 3.511 3.960 -0.255 0.000 0.257 98 G HA3 -0.296 3.511 3.960 -0.255 0.000 0.257 98 G C 0.470 175.366 174.900 -0.007 0.000 0.983 98 G CA 0.225 45.323 45.100 -0.003 0.000 0.676 98 G HN 0.283 nan 8.290 nan 0.000 0.528 99 V N 0.501 120.421 119.914 0.010 0.000 2.637 99 V HA 0.425 4.392 4.120 -0.255 0.000 0.296 99 V C 0.901 176.987 176.094 -0.014 0.000 1.046 99 V CA -0.268 62.037 62.300 0.008 0.000 1.066 99 V CB 1.691 33.564 31.823 0.083 0.000 0.968 99 V HN 0.234 nan 8.190 nan 0.000 0.483 100 V N 5.775 125.669 119.914 -0.033 0.000 2.435 100 V HA 0.315 4.282 4.120 -0.255 0.000 0.290 100 V C -0.007 176.044 176.094 -0.072 0.000 1.030 100 V CA -0.641 61.631 62.300 -0.048 0.000 0.881 100 V CB 1.968 33.770 31.823 -0.036 0.000 0.983 100 V HN 0.601 nan 8.190 nan 0.000 0.445 101 V N 5.114 124.971 119.914 -0.096 0.000 2.387 101 V HA 0.257 4.223 4.120 -0.255 0.000 0.260 101 V C 1.173 177.243 176.094 -0.040 0.000 1.054 101 V CA 0.596 62.830 62.300 -0.111 0.000 0.967 101 V CB 0.528 32.219 31.823 -0.220 0.000 1.036 101 V HN 1.070 nan 8.190 nan 0.000 0.481 102 A N 4.383 127.178 122.820 -0.042 0.000 1.935 102 A HA 0.647 4.813 4.320 -0.255 0.000 0.214 102 A C 1.102 178.690 177.584 0.007 0.000 1.178 102 A CA 1.072 53.096 52.037 -0.021 0.000 0.640 102 A CB 0.134 19.109 19.000 -0.042 0.000 0.825 102 A HN 1.204 nan 8.150 nan 0.000 0.447 103 A N -1.113 121.713 122.820 0.009 0.000 2.594 103 A HA 0.585 4.752 4.320 -0.255 0.000 0.296 103 A C -0.774 176.829 177.584 0.032 0.000 1.061 103 A CA -0.563 51.489 52.037 0.024 0.000 0.689 103 A CB 0.709 19.708 19.000 -0.001 0.000 1.280 103 A HN 0.174 nan 8.150 nan 0.000 0.406 104 K N 1.892 122.311 120.400 0.032 0.000 2.227 104 K HA 0.561 4.728 4.320 -0.255 0.000 0.280 104 K C 0.212 176.787 176.600 -0.042 0.000 1.041 104 K CA -0.581 55.697 56.287 -0.014 0.000 0.905 104 K CB 0.636 33.080 32.500 -0.095 0.000 1.068 104 K HN 0.663 nan 8.250 nan 0.000 0.470 105 L N 2.700 123.872 121.223 -0.085 0.000 2.217 105 L HA 0.041 4.228 4.340 -0.255 0.000 0.211 105 L C 1.247 178.168 176.870 0.086 0.000 1.107 105 L CA 1.236 56.074 54.840 -0.003 0.000 0.783 105 L CB -0.024 42.032 42.059 -0.005 0.000 0.919 105 L HN 1.134 nan 8.230 nan 0.000 0.442 106 G N -0.336 108.479 108.800 0.025 0.000 2.205 106 G HA2 -0.219 3.588 3.960 -0.255 0.000 0.180 106 G HA3 -0.219 3.588 3.960 -0.255 0.000 0.180 106 G C -0.027 174.976 174.900 0.172 0.000 1.004 106 G CA -0.115 45.039 45.100 0.090 0.000 0.670 106 G HN 0.260 nan 8.290 nan 0.000 0.496 107 F N -0.241 119.719 119.950 0.018 0.000 2.601 107 F HA 0.865 5.239 4.527 -0.256 0.000 0.309 107 F C -0.365 175.481 175.800 0.078 0.000 1.089 107 F CA -1.889 56.134 58.000 0.038 0.000 0.940 107 F CB 1.086 40.105 39.000 0.032 0.000 1.273 107 F HN 0.023 nan 8.300 nan 0.000 0.450 108 R N 1.595 122.200 120.500 0.175 0.000 2.349 108 R HA 0.320 4.507 4.340 -0.255 0.000 0.299 108 R C -1.330 175.161 176.300 0.319 0.000 1.027 108 R CA -0.645 55.550 56.100 0.158 0.000 0.958 108 R CB 0.965 31.336 30.300 0.117 0.000 1.047 108 R HN 0.714 nan 8.270 nan 0.000 0.468 109 D N 2.429 122.980 120.400 0.251 0.000 2.432 109 D HA 0.126 4.613 4.640 -0.255 0.000 0.265 109 D C -1.004 175.166 176.300 -0.217 0.000 1.160 109 D CA -0.542 53.521 54.000 0.105 0.000 0.911 109 D CB 0.473 41.402 40.800 0.215 0.000 1.052 109 D HN 0.288 nan 8.370 nan 0.000 0.508 110 D N 1.598 121.940 120.400 -0.097 0.000 2.313 110 D HA 0.089 4.575 4.640 -0.255 0.000 0.247 110 D C 0.081 176.146 176.300 -0.392 0.000 1.094 110 D CA -0.001 53.938 54.000 -0.102 0.000 0.925 110 D CB 0.472 41.362 40.800 0.150 0.000 1.188 110 D HN 0.306 nan 8.370 nan 0.000 0.430 111 Y N 0.472 120.444 120.300 -0.548 0.000 2.511 111 Y HA 0.336 4.735 4.550 -0.252 0.000 0.332 111 Y C 0.656 176.508 175.900 -0.080 0.000 1.177 111 Y CA -0.252 57.635 58.100 -0.355 0.000 1.422 111 Y CB 0.533 38.858 38.460 -0.224 0.000 1.271 111 Y HN 0.281 nan 8.280 nan 0.000 0.550 112 A N 4.714 127.591 122.820 0.094 0.000 2.437 112 A HA 0.554 4.721 4.320 -0.255 0.000 0.293 112 A C -1.292 176.308 177.584 0.027 0.000 1.038 112 A CA -0.854 51.238 52.037 0.091 0.000 0.708 112 A CB 0.823 19.874 19.000 0.085 0.000 1.251 112 A HN 0.698 nan 8.150 nan 0.000 0.409 113 L N 1.764 123.018 121.223 0.052 0.000 2.410 113 L HA 0.486 4.673 4.340 -0.255 0.000 0.273 113 L C 0.681 177.555 176.870 0.008 0.000 1.152 113 L CA 0.042 54.894 54.840 0.019 0.000 0.855 113 L CB 1.109 43.251 42.059 0.138 0.000 1.129 113 L HN 0.863 nan 8.230 nan 0.000 0.463 114 A N 3.872 126.650 122.820 -0.071 0.000 2.401 114 A HA 0.822 4.988 4.320 -0.255 0.000 0.310 114 A C -0.612 176.913 177.584 -0.097 0.000 1.075 114 A CA -0.520 51.489 52.037 -0.046 0.000 0.746 114 A CB 2.043 21.019 19.000 -0.039 0.000 1.277 114 A HN 0.513 nan 8.150 nan 0.000 0.425 115 V N -0.706 119.191 119.914 -0.028 0.000 3.126 115 V HA 0.693 4.660 4.120 -0.255 0.000 0.314 115 V C -0.141 175.960 176.094 0.012 0.000 1.138 115 V CA -1.401 60.865 62.300 -0.056 0.000 1.034 115 V CB 1.453 33.305 31.823 0.047 0.000 1.075 115 V HN 0.922 nan 8.190 nan 0.000 0.442 116 R N 0.836 121.337 120.500 0.000 0.000 2.537 116 R HA 0.457 4.644 4.340 -0.255 0.000 0.280 116 R C 1.396 177.776 176.300 0.134 0.000 1.058 116 R CA 0.386 56.521 56.100 0.058 0.000 1.057 116 R CB 1.153 31.475 30.300 0.036 0.000 0.973 116 R HN 1.003 nan 8.270 nan 0.000 0.438 117 A N 3.135 126.015 122.820 0.099 0.000 1.933 117 A HA -0.222 3.945 4.320 -0.255 0.000 0.218 117 A C 1.606 179.239 177.584 0.082 0.000 1.175 117 A CA 1.862 53.952 52.037 0.088 0.000 0.628 117 A CB -0.332 18.706 19.000 0.063 0.000 0.814 117 A HN 0.903 nan 8.150 nan 0.000 0.444 118 D N -1.687 118.763 120.400 0.083 0.000 2.144 118 D HA -0.221 4.265 4.640 -0.255 0.000 0.200 118 D C 1.739 178.075 176.300 0.060 0.000 0.978 118 D CA 1.252 55.286 54.000 0.056 0.000 0.833 118 D CB -0.870 39.959 40.800 0.048 0.000 0.961 118 D HN 0.652 nan 8.370 nan 0.000 0.470 119 W N 1.663 122.921 121.300 -0.071 0.000 2.381 119 W HA 0.102 4.605 4.660 -0.262 0.000 0.301 119 W C 2.508 178.948 176.519 -0.132 0.000 1.205 119 W CA 2.326 59.604 57.345 -0.112 0.000 1.285 119 W CB -0.239 29.144 29.460 -0.128 0.000 1.133 119 W HN 0.056 nan 8.180 nan 0.000 0.521 120 A N 0.249 123.122 122.820 0.088 0.000 1.930 120 A HA -0.229 3.938 4.320 -0.255 0.000 0.217 120 A C 1.806 179.270 177.584 -0.201 0.000 1.175 120 A CA 2.112 54.099 52.037 -0.083 0.000 0.627 120 A CB -1.006 18.067 19.000 0.121 0.000 0.815 120 A HN 0.434 nan 8.150 nan 0.000 0.443 121 E N 0.672 120.802 120.200 -0.116 0.000 2.047 121 E HA -0.227 3.970 4.350 -0.255 0.000 0.191 121 E C 1.851 178.357 176.600 -0.158 0.000 0.987 121 E CA 1.897 58.238 56.400 -0.099 0.000 0.799 121 E CB -0.464 29.208 29.700 -0.047 0.000 0.752 121 E HN 0.664 nan 8.360 nan 0.000 0.449 122 E N -0.186 119.884 120.200 -0.216 0.000 2.110 122 E HA -0.156 4.040 4.350 -0.255 0.000 0.193 122 E C 1.153 177.563 176.600 -0.317 0.000 0.988 122 E CA 1.550 57.806 56.400 -0.241 0.000 0.804 122 E CB -0.079 29.468 29.700 -0.255 0.000 0.745 122 E HN 0.282 nan 8.360 nan 0.000 0.458 123 N N -0.589 117.796 118.700 -0.525 0.000 2.236 123 N HA 0.071 4.658 4.740 -0.255 0.000 0.196 123 N C 0.303 175.652 175.510 -0.267 0.000 1.114 123 N CA 0.732 53.452 53.050 -0.549 0.000 0.859 123 N CB 1.228 38.920 38.487 -1.325 0.000 0.982 123 N HN 0.274 nan 8.380 nan 0.000 0.493 124 G N 1.278 109.958 108.800 -0.201 0.000 2.295 124 G HA2 -0.250 3.557 3.960 -0.255 0.000 0.287 124 G HA3 -0.250 3.557 3.960 -0.255 0.000 0.287 124 G C -0.151 174.722 174.900 -0.045 0.000 1.055 124 G CA 0.056 45.105 45.100 -0.085 0.000 0.922 124 G HN 0.162 nan 8.290 nan 0.000 0.503 125 V N 0.141 119.999 119.914 -0.093 0.000 2.364 125 V HA 0.395 4.361 4.120 -0.255 0.000 0.272 125 V C 0.940 177.066 176.094 0.053 0.000 1.036 125 V CA 0.019 62.325 62.300 0.011 0.000 0.880 125 V CB 1.410 33.238 31.823 0.007 0.000 0.991 125 V HN 0.512 nan 8.190 nan 0.000 0.460 126 E N 3.499 123.746 120.200 0.079 0.000 2.441 126 E HA 0.160 4.356 4.350 -0.255 0.000 0.212 126 E C 0.276 176.939 176.600 0.104 0.000 0.840 126 E CA 0.022 56.470 56.400 0.080 0.000 1.143 126 E CB 1.117 30.856 29.700 0.065 0.000 1.153 126 E HN 0.753 nan 8.360 nan 0.000 0.539 127 K N 0.081 120.554 120.400 0.121 0.000 2.433 127 K HA 0.439 4.606 4.320 -0.255 0.000 0.252 127 K C 0.748 177.430 176.600 0.137 0.000 1.015 127 K CA -0.634 55.734 56.287 0.136 0.000 0.860 127 K CB 1.461 34.051 32.500 0.150 0.000 1.359 127 K HN -0.213 nan 8.250 nan 0.000 0.452 128 I N 1.319 121.949 120.570 0.100 0.000 2.286 128 I HA -0.275 3.742 4.170 -0.255 0.000 0.248 128 I C 2.173 178.290 176.117 0.001 0.000 1.115 128 I CA 1.807 63.087 61.300 -0.032 0.000 1.392 128 I CB -0.260 37.511 38.000 -0.382 0.000 1.065 128 I HN 0.790 nan 8.210 nan 0.000 0.418 129 S N -0.144 115.645 115.700 0.149 0.000 2.447 129 S HA -0.146 4.171 4.470 -0.255 0.000 0.233 129 S C 1.441 176.158 174.600 0.195 0.000 1.006 129 S CA 0.865 59.253 58.200 0.314 0.000 0.957 129 S CB -0.402 63.049 63.200 0.418 0.000 0.773 129 S HN 0.376 nan 8.310 nan 0.000 0.507 130 D N 2.064 122.560 120.400 0.159 0.000 2.263 130 D HA 0.010 4.497 4.640 -0.255 0.000 0.208 130 D C 1.722 178.135 176.300 0.189 0.000 0.971 130 D CA 0.648 54.739 54.000 0.152 0.000 0.867 130 D CB -0.351 40.547 40.800 0.162 0.000 0.929 130 D HN 0.417 nan 8.370 nan 0.000 0.492 131 L N 0.557 121.867 121.223 0.145 0.000 2.275 131 L HA -0.083 4.104 4.340 -0.255 0.000 0.215 131 L C 2.505 179.178 176.870 -0.328 0.000 1.119 131 L CA 0.518 55.411 54.840 0.089 0.000 0.790 131 L CB -0.388 41.691 42.059 0.033 0.000 0.919 131 L HN -0.031 nan 8.230 nan 0.000 0.443 132 A N 0.445 122.986 122.820 -0.464 0.000 1.903 132 A HA -0.325 3.842 4.320 -0.255 0.000 0.219 132 A C 2.280 179.658 177.584 -0.344 0.000 1.191 132 A CA 2.266 54.009 52.037 -0.490 0.000 0.638 132 A CB -0.625 18.367 19.000 -0.014 0.000 0.823 132 A HN 0.521 nan 8.150 nan 0.000 0.451 133 E N -1.505 118.480 120.200 -0.357 0.000 2.118 133 E HA -0.205 3.992 4.350 -0.255 0.000 0.195 133 E C 1.203 177.441 176.600 -0.603 0.000 0.992 133 E CA 1.590 57.643 56.400 -0.577 0.000 0.804 133 E CB -0.156 28.978 29.700 -0.943 0.000 0.741 133 E HN 0.686 nan 8.360 nan 0.000 0.458 134 F N -0.832 119.106 119.950 -0.020 0.000 2.720 134 F HA 0.380 4.753 4.527 -0.257 0.000 0.301 134 F C 1.949 177.760 175.800 0.019 0.000 1.103 134 F CA 0.265 58.313 58.000 0.080 0.000 1.291 134 F CB -0.054 39.137 39.000 0.318 0.000 1.086 134 F HN 0.030 nan 8.300 nan 0.000 0.592 135 A N 0.926 123.722 122.820 -0.041 0.000 1.908 135 A HA -0.230 3.937 4.320 -0.255 0.000 0.218 135 A C 1.845 179.462 177.584 0.054 0.000 1.181 135 A CA 2.129 54.094 52.037 -0.121 0.000 0.627 135 A CB -0.864 17.652 19.000 -0.806 0.000 0.818 135 A HN 0.410 nan 8.150 nan 0.000 0.445 136 D N -0.623 119.787 120.400 0.017 0.000 2.363 136 D HA -0.084 4.403 4.640 -0.255 0.000 0.226 136 D C 1.320 177.680 176.300 0.100 0.000 1.020 136 D CA 0.737 54.774 54.000 0.061 0.000 0.892 136 D CB -0.418 40.400 40.800 0.031 0.000 0.900 136 D HN 0.641 nan 8.370 nan 0.000 0.531 137 Q N -0.321 119.560 119.800 0.135 0.000 2.247 137 Q HA 0.294 4.481 4.340 -0.255 0.000 0.211 137 Q C 0.259 176.330 176.000 0.119 0.000 0.861 137 Q CA -0.082 55.801 55.803 0.134 0.000 0.949 137 Q CB 1.219 30.059 28.738 0.171 0.000 1.115 137 Q HN 0.290 nan 8.270 nan 0.000 0.507 138 L N 1.046 122.366 121.223 0.162 0.000 2.322 138 L HA 0.411 4.598 4.340 -0.255 0.000 0.279 138 L C -0.263 176.667 176.870 0.100 0.000 1.036 138 L CA -0.992 53.897 54.840 0.081 0.000 0.807 138 L CB 1.629 43.738 42.059 0.083 0.000 1.226 138 L HN -0.184 nan 8.230 nan 0.000 0.433 139 V N 2.543 122.436 119.914 -0.035 0.000 2.432 139 V HA 0.228 4.195 4.120 -0.255 0.000 0.275 139 V C -0.369 175.641 176.094 -0.140 0.000 1.043 139 V CA -0.271 62.010 62.300 -0.031 0.000 0.925 139 V CB 1.292 33.076 31.823 -0.064 0.000 0.985 139 V HN 0.396 nan 8.190 nan 0.000 0.466 140 F N 3.368 123.175 119.950 -0.238 0.000 2.420 140 F HA 0.717 5.095 4.527 -0.247 0.000 0.342 140 F C 0.708 176.377 175.800 -0.217 0.000 1.113 140 F CA -0.382 57.388 58.000 -0.383 0.000 1.059 140 F CB 1.462 40.198 39.000 -0.441 0.000 1.128 140 F HN 0.521 nan 8.300 nan 0.000 0.475 141 G N 4.179 112.560 108.800 -0.699 0.000 2.873 141 G HA2 0.350 4.157 3.960 -0.255 0.000 0.340 141 G HA3 0.350 4.157 3.960 -0.255 0.000 0.340 141 G C -0.805 173.836 174.900 -0.432 0.000 1.171 141 G CA -0.453 44.403 45.100 -0.407 0.000 1.113 141 G HN 0.715 nan 8.290 nan 0.000 0.471 142 S N 1.639 117.336 115.700 -0.006 0.000 2.592 142 S HA 0.327 4.644 4.470 -0.255 0.000 0.271 142 S C 0.732 175.358 174.600 0.043 0.000 1.326 142 S CA -0.611 57.693 58.200 0.174 0.000 1.024 142 S CB 0.766 64.195 63.200 0.380 0.000 0.921 142 S HN 0.734 nan 8.310 nan 0.000 0.527 143 D N 2.951 123.404 120.400 0.088 0.000 2.356 143 D HA 0.219 4.706 4.640 -0.255 0.000 0.258 143 D C -1.986 174.406 176.300 0.152 0.000 1.279 143 D CA -1.384 52.683 54.000 0.112 0.000 1.016 143 D CB -0.990 39.937 40.800 0.212 0.000 1.107 143 D HN 0.245 nan 8.370 nan 0.000 0.544 144 P HA -0.014 nan 4.420 nan 0.000 0.226 144 P C 0.547 177.934 177.300 0.146 0.000 1.153 144 P CA 1.270 64.453 63.100 0.138 0.000 0.777 144 P CB 0.184 31.966 31.700 0.137 0.000 0.794 145 E N -2.742 117.571 120.200 0.188 0.000 2.367 145 E HA 0.069 4.266 4.350 -0.255 0.000 0.204 145 E C 1.426 178.099 176.600 0.121 0.000 0.840 145 E CA -0.079 56.418 56.400 0.163 0.000 1.051 145 E CB -0.563 29.263 29.700 0.211 0.000 1.051 145 E HN 0.081 nan 8.360 nan 0.000 0.509 146 F N 2.519 122.450 119.950 -0.032 0.000 2.126 146 F HA -0.217 4.154 4.527 -0.260 0.000 0.299 146 F C 2.256 177.982 175.800 -0.123 0.000 1.096 146 F CA 1.617 59.492 58.000 -0.209 0.000 1.255 146 F CB -0.136 38.659 39.000 -0.342 0.000 0.997 146 F HN -0.017 nan 8.300 nan 0.000 0.479 147 A N -0.660 122.225 122.820 0.107 0.000 1.940 147 A HA -0.228 3.939 4.320 -0.255 0.000 0.219 147 A C 2.269 179.798 177.584 -0.091 0.000 1.176 147 A CA 2.447 54.486 52.037 0.004 0.000 0.631 147 A CB -1.136 17.916 19.000 0.087 0.000 0.814 147 A HN 0.497 nan 8.150 nan 0.000 0.446 148 S N -1.556 114.107 115.700 -0.062 0.000 2.497 148 S HA 0.227 4.544 4.470 -0.255 0.000 0.218 148 S C 0.930 175.479 174.600 -0.083 0.000 1.023 148 S CA -0.468 57.697 58.200 -0.057 0.000 0.913 148 S CB -0.098 63.097 63.200 -0.008 0.000 0.800 148 S HN 0.470 nan 8.310 nan 0.000 0.505 149 R N 2.586 123.019 120.500 -0.113 0.000 2.640 149 R HA 0.152 4.339 4.340 -0.255 0.000 0.270 149 R C -1.593 174.625 176.300 -0.136 0.000 1.024 149 R CA -0.983 55.057 56.100 -0.100 0.000 1.085 149 R CB 0.143 30.373 30.300 -0.117 0.000 0.963 149 R HN 0.227 nan 8.270 nan 0.000 0.426 150 P HA -0.151 nan 4.420 nan 0.000 0.220 150 P C 0.122 177.393 177.300 -0.047 0.000 1.148 150 P CA 1.275 64.346 63.100 -0.048 0.000 0.803 150 P CB 0.123 31.821 31.700 -0.003 0.000 0.782 151 D N -1.058 119.319 120.400 -0.038 0.000 2.328 151 D HA 0.081 4.568 4.640 -0.255 0.000 0.221 151 D C 1.267 177.413 176.300 -0.256 0.000 1.072 151 D CA -0.030 53.962 54.000 -0.013 0.000 0.850 151 D CB -0.480 40.385 40.800 0.108 0.000 0.922 151 D HN 0.069 nan 8.370 nan 0.000 0.516 152 G N 0.580 109.032 108.800 -0.580 0.000 3.329 152 G HA2 0.238 4.044 3.960 -0.255 0.000 0.180 152 G HA3 0.238 4.044 3.960 -0.255 0.000 0.180 152 G C 1.153 175.465 174.900 -0.980 0.000 1.640 152 G CA -0.461 43.726 45.100 -1.522 0.000 1.018 152 G HN 0.140 nan 8.290 nan 0.000 0.581 153 L N 1.218 121.955 121.223 -0.810 0.000 2.079 153 L HA -0.062 4.125 4.340 -0.255 0.000 0.210 153 L C -0.097 176.638 176.870 -0.225 0.000 1.081 153 L CA 1.286 55.921 54.840 -0.341 0.000 0.752 153 L CB -1.084 40.811 42.059 -0.274 0.000 0.896 153 L HN 0.276 nan 8.230 nan 0.000 0.433 154 P HA -0.209 nan 4.420 nan 0.000 0.218 154 P C 1.440 178.673 177.300 -0.112 0.000 1.148 154 P CA 1.139 64.157 63.100 -0.137 0.000 0.822 154 P CB 0.094 31.724 31.700 -0.116 0.000 0.784 155 Q N -0.523 119.208 119.800 -0.116 0.000 2.123 155 Q HA -0.101 4.086 4.340 -0.255 0.000 0.199 155 Q C 1.965 177.956 176.000 -0.016 0.000 0.966 155 Q CA 1.353 57.133 55.803 -0.038 0.000 0.845 155 Q CB -0.894 27.856 28.738 0.020 0.000 0.907 155 Q HN 0.066 nan 8.270 nan 0.000 0.439 156 I N 0.797 121.352 120.570 -0.026 0.000 2.226 156 I HA -0.260 3.757 4.170 -0.255 0.000 0.245 156 I C 2.238 178.235 176.117 -0.201 0.000 1.100 156 I CA 1.536 62.836 61.300 0.001 0.000 1.374 156 I CB -1.164 36.842 38.000 0.009 0.000 1.057 156 I HN 0.374 nan 8.210 nan 0.000 0.413 157 K N 1.395 121.667 120.400 -0.213 0.000 2.009 157 K HA -0.254 3.913 4.320 -0.255 0.000 0.210 157 K C 2.269 178.768 176.600 -0.168 0.000 1.049 157 K CA 1.884 58.038 56.287 -0.223 0.000 0.929 157 K CB -0.071 32.343 32.500 -0.144 0.000 0.714 157 K HN 0.129 nan 8.250 nan 0.000 0.440 158 K N 0.127 120.456 120.400 -0.119 0.000 2.026 158 K HA -0.103 4.064 4.320 -0.255 0.000 0.208 158 K C 1.867 178.394 176.600 -0.122 0.000 1.048 158 K CA 1.483 57.711 56.287 -0.098 0.000 0.929 158 K CB 0.140 32.596 32.500 -0.073 0.000 0.713 158 K HN 0.043 nan 8.250 nan 0.000 0.439 159 V N -0.085 119.741 119.914 -0.147 0.000 2.535 159 V HA -0.128 3.839 4.120 -0.255 0.000 0.246 159 V C 1.443 177.311 176.094 -0.377 0.000 1.045 159 V CA 1.262 63.409 62.300 -0.256 0.000 1.058 159 V CB -0.353 31.295 31.823 -0.292 0.000 0.689 159 V HN 0.277 nan 8.190 nan 0.000 0.461 160 Y N 0.188 120.356 120.300 -0.220 0.000 2.507 160 Y HA 0.468 4.979 4.550 -0.064 0.000 0.263 160 Y C 1.946 177.711 175.900 -0.226 0.000 1.093 160 Y CA 0.474 58.424 58.100 -0.251 0.000 1.285 160 Y CB 0.328 38.480 38.460 -0.512 0.000 1.115 160 Y HN 0.294 nan 8.280 nan 0.000 0.533 161 G N 0.773 109.480 108.800 -0.154 0.000 2.149 161 G HA2 -0.268 3.539 3.960 -0.255 0.000 0.235 161 G HA3 -0.268 3.539 3.960 -0.255 0.000 0.235 161 G C -0.309 174.601 174.900 0.018 0.000 1.018 161 G CA 0.274 45.341 45.100 -0.055 0.000 0.728 161 G HN 0.367 nan 8.290 nan 0.000 0.508 162 F N -1.546 118.377 119.950 -0.046 0.000 2.626 162 F HA 0.898 5.315 4.527 -0.182 0.000 0.311 162 F C -0.440 175.201 175.800 -0.264 0.000 1.088 162 F CA -2.202 55.710 58.000 -0.147 0.000 0.949 162 F CB 1.067 39.962 39.000 -0.176 0.000 1.322 162 F HN 0.083 nan 8.300 nan 0.000 0.461 163 E N 1.123 121.328 120.200 0.009 0.000 2.299 163 E HA 0.537 4.734 4.350 -0.255 0.000 0.265 163 E C -1.584 174.921 176.600 -0.158 0.000 0.911 163 E CA -0.920 55.413 56.400 -0.112 0.000 0.789 163 E CB 2.256 31.942 29.700 -0.024 0.000 1.246 163 E HN 0.438 nan 8.360 nan 0.000 0.427 164 F N 1.255 121.298 119.950 0.156 0.000 2.370 164 F HA 0.206 4.588 4.527 -0.241 0.000 0.324 164 F C 1.833 177.688 175.800 0.093 0.000 1.116 164 F CA -0.334 57.749 58.000 0.139 0.000 1.123 164 F CB 0.644 39.750 39.000 0.176 0.000 1.238 164 F HN 0.435 nan 8.300 nan 0.000 0.536 165 K N 0.264 120.827 120.400 0.271 0.000 2.063 165 K HA -0.140 4.027 4.320 -0.255 0.000 0.208 165 K C 0.155 176.840 176.600 0.142 0.000 1.048 165 K CA 1.625 58.006 56.287 0.158 0.000 0.928 165 K CB 0.120 32.697 32.500 0.128 0.000 0.713 165 K HN 0.743 nan 8.250 nan 0.000 0.442 166 E N -0.446 119.856 120.200 0.170 0.000 2.366 166 E HA 0.253 4.450 4.350 -0.255 0.000 0.278 166 E C -1.888 174.811 176.600 0.164 0.000 0.923 166 E CA -0.769 55.708 56.400 0.128 0.000 0.761 166 E CB 2.362 32.108 29.700 0.078 0.000 1.231 166 E HN -0.103 nan 8.360 nan 0.000 0.443 167 V N 3.972 123.971 119.914 0.141 0.000 2.407 167 V HA 0.375 4.342 4.120 -0.255 0.000 0.291 167 V C -0.455 175.707 176.094 0.114 0.000 1.018 167 V CA -0.775 61.628 62.300 0.172 0.000 0.842 167 V CB 1.447 33.365 31.823 0.159 0.000 0.996 167 V HN 0.553 nan 8.190 nan 0.000 0.426 168 K N 3.985 124.439 120.400 0.091 0.000 2.130 168 K HA 0.623 4.790 4.320 -0.255 0.000 0.268 168 K C -0.629 176.007 176.600 0.061 0.000 0.983 168 K CA -0.655 55.661 56.287 0.048 0.000 0.893 168 K CB 1.874 34.373 32.500 -0.002 0.000 1.066 168 K HN 0.630 nan 8.250 nan 0.000 0.450 169 Q N 2.905 122.736 119.800 0.052 0.000 2.306 169 Q HA 0.565 4.752 4.340 -0.255 0.000 0.265 169 Q C -0.340 175.677 176.000 0.028 0.000 1.022 169 Q CA -0.704 55.133 55.803 0.057 0.000 0.853 169 Q CB 2.239 31.021 28.738 0.073 0.000 1.327 169 Q HN 0.573 nan 8.270 nan 0.000 0.449 170 M N -1.341 118.271 119.600 0.020 0.000 2.773 170 M HA 0.513 4.840 4.480 -0.255 0.000 0.270 170 M C -1.165 175.151 176.300 0.026 0.000 1.238 170 M CA -1.059 54.248 55.300 0.011 0.000 0.832 170 M CB 1.853 34.439 32.600 -0.024 0.000 1.672 170 M HN 0.274 nan 8.290 nan 0.000 0.480 171 E N 1.175 121.399 120.200 0.040 0.000 2.415 171 E HA 0.119 4.316 4.350 -0.255 0.000 0.262 171 E C -1.966 174.651 176.600 0.029 0.000 1.038 171 E CA -1.056 55.385 56.400 0.068 0.000 0.921 171 E CB 0.567 30.322 29.700 0.092 0.000 0.950 171 E HN 0.423 nan 8.360 nan 0.000 0.438 172 P HA -0.175 nan 4.420 nan 0.000 0.215 172 P C 1.443 178.681 177.300 -0.103 0.000 1.157 172 P CA 1.722 64.745 63.100 -0.129 0.000 0.874 172 P CB 0.077 31.671 31.700 -0.177 0.000 0.790 173 T N -1.443 113.146 114.554 0.058 0.000 2.929 173 T HA -0.059 4.137 4.350 -0.255 0.000 0.271 173 T C 1.477 176.278 174.700 0.167 0.000 1.085 173 T CA 0.793 62.990 62.100 0.162 0.000 1.125 173 T CB -0.756 68.228 68.868 0.193 0.000 0.874 173 T HN -0.035 nan 8.240 nan 0.000 0.494 174 L N 0.075 121.334 121.223 0.060 0.000 2.395 174 L HA 0.113 4.299 4.340 -0.255 0.000 0.218 174 L C 2.564 179.398 176.870 -0.061 0.000 1.130 174 L CA 0.388 55.243 54.840 0.024 0.000 0.826 174 L CB -0.490 41.569 42.059 0.001 0.000 0.941 174 L HN 0.348 nan 8.230 nan 0.000 0.451 175 M N -0.910 118.563 119.600 -0.213 0.000 2.106 175 M HA -0.257 4.069 4.480 -0.255 0.000 0.259 175 M C 2.236 178.304 176.300 -0.385 0.000 1.068 175 M CA 2.203 57.246 55.300 -0.428 0.000 1.100 175 M CB -0.543 31.590 32.600 -0.778 0.000 1.351 175 M HN 0.168 nan 8.290 nan 0.000 0.404 176 Y N 0.107 120.401 120.300 -0.009 0.000 2.220 176 Y HA -0.134 4.263 4.550 -0.255 0.000 0.291 176 Y C 2.359 178.381 175.900 0.203 0.000 1.129 176 Y CA 1.193 59.373 58.100 0.134 0.000 1.161 176 Y CB -0.518 38.050 38.460 0.180 0.000 0.997 176 Y HN 0.277 nan 8.280 nan 0.000 0.522 177 E N -0.074 120.264 120.200 0.231 0.000 2.107 177 E HA -0.120 4.076 4.350 -0.255 0.000 0.191 177 E C 2.420 178.958 176.600 -0.104 0.000 0.982 177 E CA 0.714 57.069 56.400 -0.075 0.000 0.809 177 E CB -0.245 29.401 29.700 -0.091 0.000 0.756 177 E HN 0.433 nan 8.360 nan 0.000 0.459 178 A N 1.642 124.410 122.820 -0.086 0.000 1.908 178 A HA -0.208 3.959 4.320 -0.255 0.000 0.218 178 A C 2.202 179.699 177.584 -0.145 0.000 1.181 178 A CA 1.237 53.201 52.037 -0.121 0.000 0.627 178 A CB -0.574 18.344 19.000 -0.136 0.000 0.818 178 A HN 0.318 nan 8.150 nan 0.000 0.445 179 I N -0.934 119.540 120.570 -0.160 0.000 2.353 179 I HA -0.182 3.835 4.170 -0.255 0.000 0.248 179 I C 2.377 178.421 176.117 -0.121 0.000 1.119 179 I CA 1.889 63.086 61.300 -0.172 0.000 1.417 179 I CB -0.191 37.685 38.000 -0.206 0.000 1.078 179 I HN 0.408 nan 8.210 nan 0.000 0.421 180 K N 1.036 121.383 120.400 -0.089 0.000 2.063 180 K HA -0.219 3.948 4.320 -0.255 0.000 0.208 180 K C 1.264 177.785 176.600 -0.131 0.000 1.048 180 K CA 2.282 58.504 56.287 -0.108 0.000 0.928 180 K CB -0.292 32.066 32.500 -0.238 0.000 0.713 180 K HN 0.476 nan 8.250 nan 0.000 0.442 181 N N 0.435 119.049 118.700 -0.143 0.000 2.383 181 N HA 0.037 4.624 4.740 -0.255 0.000 0.192 181 N C -0.659 174.789 175.510 -0.103 0.000 1.141 181 N CA 0.065 53.041 53.050 -0.122 0.000 0.851 181 N CB 0.371 38.784 38.487 -0.124 0.000 0.976 181 N HN 0.142 nan 8.380 nan 0.000 0.465 182 K N -0.528 119.804 120.400 -0.113 0.000 3.341 182 K HA -0.284 3.882 4.320 -0.255 0.000 0.305 182 K C 0.341 176.872 176.600 -0.114 0.000 1.270 182 K CA 0.580 56.797 56.287 -0.117 0.000 0.897 182 K CB -1.582 30.863 32.500 -0.091 0.000 1.264 182 K HN 0.479 nan 8.250 nan 0.000 0.468 183 Q N 0.321 120.053 119.800 -0.113 0.000 2.167 183 Q HA -0.055 4.131 4.340 -0.255 0.000 0.202 183 Q C 1.309 177.234 176.000 -0.125 0.000 0.970 183 Q CA 1.637 57.379 55.803 -0.103 0.000 0.855 183 Q CB 0.103 28.785 28.738 -0.093 0.000 0.911 183 Q HN 0.482 nan 8.270 nan 0.000 0.438 184 V N -3.650 116.162 119.914 -0.170 0.000 3.141 184 V HA 0.324 4.291 4.120 -0.255 0.000 0.312 184 V C -0.627 175.301 176.094 -0.276 0.000 1.157 184 V CA -0.896 61.273 62.300 -0.219 0.000 1.041 184 V CB 2.169 33.830 31.823 -0.270 0.000 1.071 184 V HN -0.125 nan 8.190 nan 0.000 0.441 185 D N 0.092 120.287 120.400 -0.343 0.000 2.454 185 D HA 0.281 4.768 4.640 -0.255 0.000 0.219 185 D C 0.154 176.158 176.300 -0.495 0.000 1.081 185 D CA 0.791 54.527 54.000 -0.440 0.000 0.867 185 D CB 1.651 42.148 40.800 -0.505 0.000 1.054 185 D HN 0.425 nan 8.370 nan 0.000 0.500 186 V N 2.189 121.771 119.914 -0.554 0.000 2.760 186 V HA 0.485 4.452 4.120 -0.255 0.000 0.309 186 V C -0.309 175.200 176.094 -0.975 0.000 1.077 186 V CA -1.042 60.878 62.300 -0.633 0.000 0.910 186 V CB 2.580 34.036 31.823 -0.611 0.000 1.008 186 V HN 0.026 nan 8.190 nan 0.000 0.424 187 I N 1.397 121.488 120.570 -0.797 0.000 2.828 187 I HA 0.752 4.769 4.170 -0.255 0.000 0.302 187 I C -2.832 172.889 176.117 -0.661 0.000 1.101 187 I CA -2.641 58.117 61.300 -0.905 0.000 1.031 187 I CB 3.053 40.674 38.000 -0.632 0.000 1.231 187 I HN 0.397 nan 8.210 nan 0.000 0.427 188 P HA 0.289 nan 4.420 nan 0.000 0.251 188 P C -0.163 177.049 177.300 -0.146 0.000 1.718 188 P CA -0.030 62.751 63.100 -0.532 0.000 1.119 188 P CB 0.597 31.488 31.700 -1.349 0.000 1.762 189 A N 4.244 127.006 122.820 -0.096 0.000 2.483 189 A HA 0.234 4.401 4.320 -0.255 0.000 0.238 189 A C -0.393 177.345 177.584 0.257 0.000 1.070 189 A CA 0.143 52.225 52.037 0.075 0.000 0.770 189 A CB -0.271 18.787 19.000 0.097 0.000 1.008 189 A HN 0.362 nan 8.150 nan 0.000 0.497 190 Y N 1.041 121.336 120.300 -0.009 0.000 2.327 190 Y HA 0.259 4.656 4.550 -0.255 0.000 0.336 190 Y C 1.996 177.856 175.900 -0.067 0.000 1.035 190 Y CA -0.315 57.695 58.100 -0.151 0.000 1.165 190 Y CB 0.819 39.143 38.460 -0.227 0.000 1.181 190 Y HN 0.824 nan 8.280 nan 0.000 0.494 191 T N -3.240 111.342 114.554 0.046 0.000 3.051 191 T HA -0.118 4.078 4.350 -0.255 0.000 0.269 191 T C 1.209 175.937 174.700 0.047 0.000 1.127 191 T CA 1.213 63.344 62.100 0.052 0.000 1.107 191 T CB -0.490 68.408 68.868 0.049 0.000 0.898 191 T HN 0.661 nan 8.240 nan 0.000 0.517 192 T N -1.339 113.252 114.554 0.062 0.000 3.219 192 T HA 0.161 4.358 4.350 -0.255 0.000 0.249 192 T C 0.134 174.822 174.700 -0.020 0.000 1.099 192 T CA -0.446 61.668 62.100 0.023 0.000 0.988 192 T CB -0.085 68.801 68.868 0.030 0.000 0.999 192 T HN 0.226 nan 8.240 nan 0.000 0.550 193 D N 2.084 122.458 120.400 -0.042 0.000 2.441 193 D HA 0.225 4.712 4.640 -0.255 0.000 0.231 193 D C 1.116 177.283 176.300 -0.222 0.000 1.073 193 D CA -0.157 53.732 54.000 -0.185 0.000 0.850 193 D CB 1.767 42.341 40.800 -0.376 0.000 1.062 193 D HN 0.309 nan 8.370 nan 0.000 0.524 194 S N 3.263 118.855 115.700 -0.180 0.000 2.547 194 S HA -0.087 4.230 4.470 -0.255 0.000 0.235 194 S C 1.493 175.934 174.600 -0.265 0.000 0.980 194 S CA 0.316 58.419 58.200 -0.161 0.000 0.941 194 S CB -0.010 63.129 63.200 -0.101 0.000 0.763 194 S HN 0.434 nan 8.310 nan 0.000 0.532 195 R N 0.507 120.723 120.500 -0.473 0.000 2.237 195 R HA 0.075 4.262 4.340 -0.255 0.000 0.219 195 R C 1.859 177.879 176.300 -0.467 0.000 1.080 195 R CA 0.819 56.468 56.100 -0.751 0.000 0.995 195 R CB -0.591 29.049 30.300 -1.100 0.000 0.875 195 R HN 0.348 nan 8.270 nan 0.000 0.462 196 V N 1.452 121.233 119.914 -0.221 0.000 2.252 196 V HA -0.315 3.652 4.120 -0.255 0.000 0.249 196 V C 1.975 178.054 176.094 -0.025 0.000 1.056 196 V CA 2.384 64.674 62.300 -0.015 0.000 1.022 196 V CB -0.473 31.365 31.823 0.024 0.000 0.641 196 V HN 0.365 nan 8.190 nan 0.000 0.445 197 D N -0.389 119.972 120.400 -0.066 0.000 2.117 197 D HA -0.138 4.349 4.640 -0.255 0.000 0.198 197 D C 2.029 178.311 176.300 -0.031 0.000 0.982 197 D CA 1.329 55.307 54.000 -0.036 0.000 0.828 197 D CB -0.198 40.572 40.800 -0.050 0.000 0.967 197 D HN 0.390 nan 8.370 nan 0.000 0.464 198 L N -0.721 120.432 121.223 -0.117 0.000 2.046 198 L HA -0.102 4.085 4.340 -0.255 0.000 0.208 198 L C 1.413 178.370 176.870 0.145 0.000 1.077 198 L CA 0.643 55.438 54.840 -0.075 0.000 0.747 198 L CB -0.369 41.541 42.059 -0.249 0.000 0.896 198 L HN 0.101 nan 8.230 nan 0.000 0.432 199 F N -0.363 119.599 119.950 0.020 0.000 2.692 199 F HA 0.161 4.534 4.527 -0.256 0.000 0.303 199 F C 1.018 176.830 175.800 0.019 0.000 1.114 199 F CA -0.666 57.347 58.000 0.022 0.000 1.361 199 F CB -1.446 37.577 39.000 0.037 0.000 1.063 199 F HN 0.146 nan 8.300 nan 0.000 0.550 200 N N 0.982 119.788 118.700 0.178 0.000 2.780 200 N HA -0.207 4.380 4.740 -0.255 0.000 0.247 200 N C -0.928 174.641 175.510 0.099 0.000 1.076 200 N CA 0.246 53.361 53.050 0.109 0.000 0.688 200 N CB -1.343 37.198 38.487 0.091 0.000 0.957 200 N HN 0.263 nan 8.380 nan 0.000 0.551 201 L N -0.518 120.765 121.223 0.100 0.000 2.358 201 L HA 0.494 4.681 4.340 -0.255 0.000 0.268 201 L C 0.744 177.654 176.870 0.066 0.000 1.032 201 L CA -0.808 54.082 54.840 0.082 0.000 0.805 201 L CB 1.471 43.586 42.059 0.093 0.000 1.253 201 L HN 0.094 nan 8.230 nan 0.000 0.452 202 K N 2.016 122.455 120.400 0.065 0.000 2.502 202 K HA 0.370 4.537 4.320 -0.255 0.000 0.254 202 K C -0.973 175.667 176.600 0.066 0.000 0.947 202 K CA -0.783 55.544 56.287 0.067 0.000 0.834 202 K CB 1.260 33.807 32.500 0.079 0.000 1.112 202 K HN 0.338 nan 8.250 nan 0.000 0.427 203 I N 5.423 126.030 120.570 0.061 0.000 2.618 203 I HA 0.026 4.043 4.170 -0.255 0.000 0.284 203 I C 0.454 176.620 176.117 0.081 0.000 1.146 203 I CA 0.022 61.362 61.300 0.066 0.000 1.425 203 I CB 0.088 38.127 38.000 0.065 0.000 1.383 203 I HN 0.539 nan 8.210 nan 0.000 0.562 204 L N 5.503 126.783 121.223 0.094 0.000 2.334 204 L HA 0.305 4.492 4.340 -0.255 0.000 0.277 204 L C 0.882 177.823 176.870 0.119 0.000 1.075 204 L CA -0.640 54.267 54.840 0.111 0.000 0.804 204 L CB 0.799 42.935 42.059 0.129 0.000 1.174 204 L HN 0.589 nan 8.230 nan 0.000 0.438 205 E N 1.960 122.233 120.200 0.121 0.000 2.415 205 E HA -0.101 4.096 4.350 -0.255 0.000 0.263 205 E C -0.631 176.074 176.600 0.175 0.000 0.995 205 E CA -0.461 56.020 56.400 0.135 0.000 0.915 205 E CB 0.768 30.543 29.700 0.124 0.000 0.951 205 E HN 0.434 nan 8.360 nan 0.000 0.449 206 D N 4.253 124.774 120.400 0.202 0.000 2.551 206 D HA -0.050 4.437 4.640 -0.255 0.000 0.223 206 D C 0.557 177.041 176.300 0.306 0.000 1.144 206 D CA -0.168 54.006 54.000 0.291 0.000 1.025 206 D CB 0.106 41.073 40.800 0.279 0.000 1.085 206 D HN 0.495 nan 8.370 nan 0.000 0.506 207 D N 1.588 122.187 120.400 0.333 0.000 2.269 207 D HA -0.159 4.328 4.640 -0.255 0.000 0.208 207 D C 0.743 177.164 176.300 0.201 0.000 0.963 207 D CA 0.580 54.728 54.000 0.247 0.000 0.864 207 D CB 0.130 41.066 40.800 0.228 0.000 0.936 207 D HN 0.346 nan 8.370 nan 0.000 0.505 208 K N -0.090 120.439 120.400 0.216 0.000 2.387 208 K HA 0.237 4.404 4.320 -0.255 0.000 0.198 208 K C 0.826 177.426 176.600 0.001 0.000 1.022 208 K CA 0.329 56.593 56.287 -0.038 0.000 1.128 208 K CB 0.702 32.940 32.500 -0.437 0.000 0.853 208 K HN 0.205 nan 8.250 nan 0.000 0.523 209 G N 1.763 110.659 108.800 0.161 0.000 2.323 209 G HA2 -0.335 3.472 3.960 -0.255 0.000 0.292 209 G HA3 -0.335 3.472 3.960 -0.255 0.000 0.292 209 G C 0.783 175.892 174.900 0.347 0.000 1.040 209 G CA 0.391 45.641 45.100 0.250 0.000 0.942 209 G HN 0.394 nan 8.290 nan 0.000 0.506 210 A N -0.950 122.058 122.820 0.313 0.000 1.929 210 A HA 0.443 4.609 4.320 -0.255 0.000 0.216 210 A C 1.429 179.312 177.584 0.498 0.000 1.176 210 A CA 1.089 53.335 52.037 0.349 0.000 0.628 210 A CB 0.076 19.278 19.000 0.336 0.000 0.816 210 A HN 0.786 nan 8.150 nan 0.000 0.444 211 L N 1.303 122.720 121.223 0.324 0.000 2.307 211 L HA 0.338 4.525 4.340 -0.255 0.000 0.282 211 L C -2.174 174.374 176.870 -0.537 0.000 1.051 211 L CA -2.333 52.563 54.840 0.093 0.000 0.804 211 L CB 1.438 43.665 42.059 0.280 0.000 1.197 211 L HN 0.132 nan 8.230 nan 0.000 0.431 212 P HA 0.237 nan 4.420 nan 0.000 0.277 212 P C -2.734 173.927 177.300 -1.065 0.000 1.271 212 P CA -1.786 60.149 63.100 -1.942 0.000 0.795 212 P CB -0.115 30.299 31.700 -2.144 0.000 1.101 213 P HA 0.135 nan 4.420 nan 0.000 0.275 213 P C -1.103 175.844 177.300 -0.587 0.000 1.227 213 P CA 0.168 63.015 63.100 -0.422 0.000 0.781 213 P CB 0.115 31.692 31.700 -0.204 0.000 0.906 214 Y N 0.537 120.778 120.300 -0.098 0.000 2.836 214 Y HA 0.223 4.617 4.550 -0.260 0.000 0.359 214 Y C 0.552 176.481 175.900 0.048 0.000 1.060 214 Y CA -0.603 57.474 58.100 -0.039 0.000 1.161 214 Y CB 0.211 38.568 38.460 -0.172 0.000 1.225 214 Y HN 0.233 nan 8.280 nan 0.000 0.621 215 D N 2.104 122.558 120.400 0.091 0.000 2.348 215 D HA 0.338 4.825 4.640 -0.255 0.000 0.253 215 D C -0.057 176.193 176.300 -0.083 0.000 1.161 215 D CA 0.094 54.094 54.000 0.001 0.000 0.876 215 D CB 1.122 41.926 40.800 0.007 0.000 1.160 215 D HN 0.505 nan 8.370 nan 0.000 0.459 216 A N 4.321 126.921 122.820 -0.367 0.000 2.454 216 A HA 0.485 4.652 4.320 -0.255 0.000 0.260 216 A C 0.260 177.584 177.584 -0.434 0.000 1.106 216 A CA -0.231 51.407 52.037 -0.665 0.000 0.780 216 A CB -0.313 17.923 19.000 -1.273 0.000 1.044 216 A HN 0.592 nan 8.150 nan 0.000 0.498 217 I N -0.123 120.211 120.570 -0.395 0.000 2.686 217 I HA 0.598 4.615 4.170 -0.255 0.000 0.295 217 I C -0.806 175.145 176.117 -0.275 0.000 1.114 217 I CA -1.039 60.127 61.300 -0.223 0.000 1.038 217 I CB 2.045 39.970 38.000 -0.125 0.000 1.238 217 I HN 0.410 nan 8.210 nan 0.000 0.420 218 I N 5.997 126.455 120.570 -0.187 0.000 2.337 218 I HA 0.358 4.375 4.170 -0.255 0.000 0.291 218 I C 0.055 176.054 176.117 -0.198 0.000 1.046 218 I CA -0.480 60.703 61.300 -0.195 0.000 1.324 218 I CB 0.983 38.913 38.000 -0.118 0.000 1.409 218 I HN 0.517 nan 8.210 nan 0.000 0.494 219 I N 5.028 125.428 120.570 -0.283 0.000 2.562 219 I HA 0.769 4.786 4.170 -0.255 0.000 0.301 219 I C -0.912 175.113 176.117 -0.153 0.000 1.003 219 I CA -0.764 60.404 61.300 -0.220 0.000 1.127 219 I CB 1.977 39.829 38.000 -0.247 0.000 1.304 219 I HN 0.148 nan 8.210 nan 0.000 0.446 220 V N 4.132 123.994 119.914 -0.088 0.000 2.709 220 V HA 0.340 4.306 4.120 -0.255 0.000 0.308 220 V C -0.327 175.742 176.094 -0.043 0.000 1.062 220 V CA -0.712 61.554 62.300 -0.057 0.000 0.901 220 V CB 1.847 33.635 31.823 -0.058 0.000 1.003 220 V HN 1.015 nan 8.190 nan 0.000 0.425 221 N N 2.612 121.290 118.700 -0.037 0.000 2.424 221 N HA 0.287 4.874 4.740 -0.255 0.000 0.257 221 N C 1.273 176.762 175.510 -0.035 0.000 1.250 221 N CA 0.262 53.284 53.050 -0.047 0.000 0.946 221 N CB 0.927 39.378 38.487 -0.059 0.000 1.175 221 N HN 0.647 nan 8.380 nan 0.000 0.477 222 G N 0.244 109.025 108.800 -0.032 0.000 2.422 222 G HA2 -0.303 3.504 3.960 -0.255 0.000 0.218 222 G HA3 -0.303 3.504 3.960 -0.255 0.000 0.218 222 G C 1.051 175.942 174.900 -0.016 0.000 1.146 222 G CA 0.679 45.766 45.100 -0.022 0.000 0.769 222 G HN 0.773 nan 8.290 nan 0.000 0.547 223 N N -0.277 118.414 118.700 -0.016 0.000 2.216 223 N HA -0.060 4.527 4.740 -0.255 0.000 0.183 223 N C 2.197 177.705 175.510 -0.003 0.000 1.017 223 N CA 1.327 54.373 53.050 -0.007 0.000 0.861 223 N CB -0.085 38.398 38.487 -0.007 0.000 0.986 223 N HN 0.184 nan 8.380 nan 0.000 0.428 224 T N 0.440 114.988 114.554 -0.010 0.000 2.821 224 T HA -0.045 4.151 4.350 -0.255 0.000 0.267 224 T C 1.981 176.673 174.700 -0.014 0.000 1.046 224 T CA 1.039 63.133 62.100 -0.010 0.000 1.139 224 T CB -0.218 68.635 68.868 -0.024 0.000 0.871 224 T HN 0.300 nan 8.240 nan 0.000 0.454 225 A N 1.446 124.255 122.820 -0.018 0.000 2.121 225 A HA -0.035 4.132 4.320 -0.255 0.000 0.218 225 A C 2.168 179.749 177.584 -0.004 0.000 1.154 225 A CA 1.102 53.129 52.037 -0.017 0.000 0.679 225 A CB -0.402 18.585 19.000 -0.021 0.000 0.795 225 A HN 0.431 nan 8.150 nan 0.000 0.458 226 K N 0.046 120.447 120.400 0.002 0.000 2.147 226 K HA -0.130 4.037 4.320 -0.255 0.000 0.205 226 K C 0.191 176.803 176.600 0.020 0.000 1.049 226 K CA 0.852 57.145 56.287 0.010 0.000 0.936 226 K CB -0.096 32.411 32.500 0.011 0.000 0.722 226 K HN 0.379 nan 8.250 nan 0.000 0.446 227 D N 1.559 121.975 120.400 0.028 0.000 2.367 227 D HA -0.027 4.460 4.640 -0.255 0.000 0.255 227 D C 0.274 176.600 176.300 0.044 0.000 1.300 227 D CA 0.361 54.393 54.000 0.053 0.000 0.959 227 D CB 0.592 41.441 40.800 0.081 0.000 1.064 227 D HN 0.128 nan 8.370 nan 0.000 0.509 228 E N 2.697 122.924 120.200 0.045 0.000 2.107 228 E HA -0.159 4.038 4.350 -0.255 0.000 0.191 228 E C 1.629 178.258 176.600 0.048 0.000 0.982 228 E CA 0.605 57.026 56.400 0.035 0.000 0.809 228 E CB 0.271 29.989 29.700 0.030 0.000 0.756 228 E HN 0.401 nan 8.360 nan 0.000 0.459 229 K N 1.016 121.466 120.400 0.083 0.000 2.057 229 K HA -0.161 4.006 4.320 -0.255 0.000 0.207 229 K C 2.207 178.880 176.600 0.123 0.000 1.049 229 K CA 0.796 57.154 56.287 0.118 0.000 0.931 229 K CB -0.073 32.523 32.500 0.161 0.000 0.714 229 K HN 0.085 nan 8.250 nan 0.000 0.440 230 L N 1.696 122.982 121.223 0.106 0.000 1.989 230 L HA -0.208 3.979 4.340 -0.255 0.000 0.211 230 L C 2.050 178.862 176.870 -0.097 0.000 1.071 230 L CA 1.720 56.475 54.840 -0.141 0.000 0.749 230 L CB -1.035 40.879 42.059 -0.242 0.000 0.890 230 L HN 0.248 nan 8.230 nan 0.000 0.431 231 I N 0.626 121.171 120.570 -0.042 0.000 2.194 231 I HA -0.282 3.735 4.170 -0.255 0.000 0.246 231 I C 2.947 179.055 176.117 -0.015 0.000 1.093 231 I CA 1.776 63.057 61.300 -0.031 0.000 1.355 231 I CB -1.437 36.555 38.000 -0.013 0.000 1.046 231 I HN 0.494 nan 8.210 nan 0.000 0.413 232 S N 0.364 116.067 115.700 0.006 0.000 2.402 232 S HA -0.089 4.228 4.470 -0.255 0.000 0.229 232 S C 2.073 176.682 174.600 0.016 0.000 1.021 232 S CA 1.129 59.339 58.200 0.016 0.000 0.974 232 S CB -0.677 62.540 63.200 0.029 0.000 0.800 232 S HN 0.222 nan 8.310 nan 0.000 0.484 233 V N 2.168 122.088 119.914 0.011 0.000 2.307 233 V HA -0.075 3.892 4.120 -0.255 0.000 0.245 233 V C 2.593 178.685 176.094 -0.004 0.000 1.045 233 V CA 1.766 64.073 62.300 0.011 0.000 1.024 233 V CB -0.837 30.988 31.823 0.004 0.000 0.651 233 V HN 0.492 nan 8.190 nan 0.000 0.449 234 L N -0.353 120.852 121.223 -0.029 0.000 2.079 234 L HA -0.214 3.972 4.340 -0.255 0.000 0.210 234 L C 2.438 179.306 176.870 -0.004 0.000 1.081 234 L CA 1.660 56.485 54.840 -0.026 0.000 0.752 234 L CB -0.670 41.361 42.059 -0.048 0.000 0.896 234 L HN 0.304 nan 8.230 nan 0.000 0.433 235 K N 0.120 120.521 120.400 0.002 0.000 2.439 235 K HA -0.044 4.123 4.320 -0.255 0.000 0.197 235 K C 1.943 178.556 176.600 0.021 0.000 1.041 235 K CA 0.554 56.848 56.287 0.011 0.000 0.970 235 K CB -0.031 32.475 32.500 0.011 0.000 0.773 235 K HN 0.325 nan 8.250 nan 0.000 0.479 236 L N 0.526 121.764 121.223 0.025 0.000 2.265 236 L HA -0.143 4.044 4.340 -0.255 0.000 0.215 236 L C 1.773 178.675 176.870 0.053 0.000 1.117 236 L CA 0.915 55.776 54.840 0.035 0.000 0.782 236 L CB -0.232 41.849 42.059 0.037 0.000 0.914 236 L HN 0.194 nan 8.230 nan 0.000 0.441 237 L N -0.544 120.712 121.223 0.056 0.000 2.592 237 L HA 0.039 4.226 4.340 -0.255 0.000 0.227 237 L C 0.788 177.697 176.870 0.066 0.000 1.127 237 L CA -0.332 54.557 54.840 0.081 0.000 0.884 237 L CB -0.091 42.014 42.059 0.076 0.000 1.065 237 L HN 0.097 nan 8.230 nan 0.000 0.457 238 E N 1.533 121.758 120.200 0.041 0.000 2.606 238 E HA -0.154 4.043 4.350 -0.255 0.000 0.248 238 E C 0.278 176.899 176.600 0.034 0.000 1.005 238 E CA 0.506 56.921 56.400 0.025 0.000 0.946 238 E CB -0.110 29.598 29.700 0.013 0.000 0.928 238 E HN 0.178 nan 8.360 nan 0.000 0.494 239 D N 3.429 123.848 120.400 0.032 0.000 3.059 239 D HA -0.231 4.256 4.640 -0.255 0.000 0.213 239 D C 0.593 176.946 176.300 0.088 0.000 1.144 239 D CA 0.655 54.681 54.000 0.043 0.000 0.975 239 D CB -0.334 40.475 40.800 0.014 0.000 1.125 239 D HN 0.519 nan 8.370 nan 0.000 0.412 240 R N -0.112 120.460 120.500 0.119 0.000 2.236 240 R HA 0.180 4.366 4.340 -0.255 0.000 0.208 240 R C 1.023 177.466 176.300 0.240 0.000 1.036 240 R CA 0.418 56.625 56.100 0.178 0.000 1.001 240 R CB 0.239 30.668 30.300 0.215 0.000 0.896 240 R HN 0.346 nan 8.270 nan 0.000 0.464 241 I N 2.338 123.018 120.570 0.183 0.000 2.420 241 I HA 0.063 4.079 4.170 -0.255 0.000 0.282 241 I C -0.334 175.884 176.117 0.168 0.000 1.019 241 I CA -0.922 60.440 61.300 0.102 0.000 1.130 241 I CB 1.471 39.470 38.000 -0.001 0.000 1.262 241 I HN -0.056 nan 8.210 nan 0.000 0.454 242 D N 2.568 123.026 120.400 0.096 0.000 2.451 242 D HA 0.171 4.657 4.640 -0.255 0.000 0.259 242 D C 1.312 177.635 176.300 0.037 0.000 1.201 242 D CA -0.384 53.685 54.000 0.116 0.000 1.028 242 D CB 0.481 41.331 40.800 0.085 0.000 1.095 242 D HN 0.512 nan 8.370 nan 0.000 0.539 243 T N -2.653 111.950 114.554 0.081 0.000 2.821 243 T HA -0.199 3.998 4.350 -0.255 0.000 0.267 243 T C 1.170 175.834 174.700 -0.060 0.000 1.046 243 T CA 1.651 63.766 62.100 0.026 0.000 1.139 243 T CB -0.838 68.083 68.868 0.089 0.000 0.871 243 T HN 0.618 nan 8.240 nan 0.000 0.454 244 D N 1.006 121.389 120.400 -0.029 0.000 2.149 244 D HA -0.078 4.409 4.640 -0.255 0.000 0.201 244 D C 2.019 178.281 176.300 -0.064 0.000 0.972 244 D CA 1.218 55.193 54.000 -0.041 0.000 0.835 244 D CB -0.885 39.905 40.800 -0.018 0.000 0.966 244 D HN 0.316 nan 8.370 nan 0.000 0.476 245 T N -0.071 114.444 114.554 -0.065 0.000 2.708 245 T HA -0.154 4.043 4.350 -0.255 0.000 0.266 245 T C 1.702 176.284 174.700 -0.198 0.000 1.037 245 T CA 1.432 63.484 62.100 -0.081 0.000 1.146 245 T CB -0.319 68.527 68.868 -0.036 0.000 0.865 245 T HN 0.079 nan 8.240 nan 0.000 0.435 246 M N 1.140 120.540 119.600 -0.333 0.000 2.117 246 M HA -0.003 4.324 4.480 -0.255 0.000 0.262 246 M C 2.171 178.314 176.300 -0.262 0.000 1.065 246 M CA 1.512 56.529 55.300 -0.472 0.000 1.114 246 M CB -0.319 31.691 32.600 -0.984 0.000 1.361 246 M HN 0.014 nan 8.290 nan 0.000 0.408 247 R N -0.560 119.832 120.500 -0.180 0.000 2.091 247 R HA -0.141 4.046 4.340 -0.255 0.000 0.238 247 R C 1.965 178.241 176.300 -0.040 0.000 1.136 247 R CA 1.662 57.707 56.100 -0.093 0.000 0.959 247 R CB -0.420 29.834 30.300 -0.077 0.000 0.856 247 R HN 0.486 nan 8.270 nan 0.000 0.437 248 A N 0.796 123.588 122.820 -0.048 0.000 1.898 248 A HA -0.085 4.082 4.320 -0.255 0.000 0.216 248 A C 2.159 179.784 177.584 0.068 0.000 1.181 248 A CA 1.021 53.060 52.037 0.003 0.000 0.620 248 A CB -0.383 18.609 19.000 -0.014 0.000 0.819 248 A HN 0.318 nan 8.150 nan 0.000 0.442 249 L N -0.446 120.774 121.223 -0.006 0.000 2.072 249 L HA -0.159 4.028 4.340 -0.255 0.000 0.205 249 L C 2.233 179.133 176.870 0.050 0.000 1.079 249 L CA 1.086 55.929 54.840 0.005 0.000 0.752 249 L CB -0.739 41.257 42.059 -0.106 0.000 0.906 249 L HN 0.305 nan 8.230 nan 0.000 0.436 250 N N -0.177 118.533 118.700 0.017 0.000 2.149 250 N HA -0.260 4.327 4.740 -0.255 0.000 0.188 250 N C 1.719 177.294 175.510 0.108 0.000 1.019 250 N CA 1.403 54.489 53.050 0.060 0.000 0.857 250 N CB -0.510 37.982 38.487 0.008 0.000 0.997 250 N HN 0.367 nan 8.380 nan 0.000 0.426 251 Y N 1.772 122.055 120.300 -0.027 0.000 2.181 251 Y HA -0.184 4.213 4.550 -0.256 0.000 0.288 251 Y C 2.193 178.091 175.900 -0.004 0.000 1.146 251 Y CA 1.677 59.751 58.100 -0.043 0.000 1.164 251 Y CB -0.266 38.156 38.460 -0.064 0.000 0.982 251 Y HN 0.132 nan 8.280 nan 0.000 0.515 252 Q N -1.363 118.483 119.800 0.077 0.000 2.170 252 Q HA -0.256 3.931 4.340 -0.255 0.000 0.203 252 Q C 1.928 177.911 176.000 -0.028 0.000 0.976 252 Q CA 1.934 57.740 55.803 0.005 0.000 0.858 252 Q CB -0.453 28.349 28.738 0.107 0.000 0.907 252 Q HN 0.676 nan 8.270 nan 0.000 0.433 253 Y N 1.591 121.847 120.300 -0.073 0.000 2.153 253 Y HA -0.166 4.231 4.550 -0.255 0.000 0.289 253 Y C 1.768 177.610 175.900 -0.096 0.000 1.127 253 Y CA 1.596 59.664 58.100 -0.054 0.000 1.131 253 Y CB 0.144 38.612 38.460 0.014 0.000 0.995 253 Y HN 0.039 nan 8.280 nan 0.000 0.505 254 D N -1.086 119.315 120.400 0.002 0.000 2.213 254 D HA -0.073 4.413 4.640 -0.255 0.000 0.205 254 D C 2.084 178.254 176.300 -0.218 0.000 0.961 254 D CA 1.306 55.258 54.000 -0.081 0.000 0.853 254 D CB 0.209 40.997 40.800 -0.021 0.000 0.967 254 D HN 0.315 nan 8.370 nan 0.000 0.496 255 V N 0.922 120.610 119.914 -0.376 0.000 2.690 255 V HA -0.018 3.949 4.120 -0.255 0.000 0.240 255 V C 2.005 177.860 176.094 -0.399 0.000 1.078 255 V CA 0.725 62.758 62.300 -0.446 0.000 1.102 255 V CB -0.071 31.294 31.823 -0.763 0.000 0.800 255 V HN 0.019 nan 8.190 nan 0.000 0.479 256 E N 0.266 120.193 120.200 -0.456 0.000 2.358 256 E HA -0.057 4.139 4.350 -0.255 0.000 0.195 256 E C 0.182 176.666 176.600 -0.194 0.000 1.010 256 E CA 0.064 56.308 56.400 -0.259 0.000 0.856 256 E CB 0.114 29.704 29.700 -0.184 0.000 0.795 256 E HN 0.305 nan 8.360 nan 0.000 0.504 257 K N 0.641 120.894 120.400 -0.246 0.000 3.160 257 K HA -0.174 3.993 4.320 -0.255 0.000 0.280 257 K C -0.483 175.989 176.600 -0.214 0.000 1.154 257 K CA 0.814 56.941 56.287 -0.266 0.000 0.822 257 K CB -1.943 30.437 32.500 -0.200 0.000 1.239 257 K HN 0.212 nan 8.250 nan 0.000 0.489 258 K N 1.227 121.531 120.400 -0.161 0.000 2.202 258 K HA 0.130 4.296 4.320 -0.255 0.000 0.264 258 K C 0.205 176.773 176.600 -0.053 0.000 1.010 258 K CA -0.622 55.620 56.287 -0.075 0.000 0.940 258 K CB 0.584 33.075 32.500 -0.014 0.000 0.983 258 K HN -0.022 nan 8.250 nan 0.000 0.475 259 D N 0.942 121.337 120.400 -0.008 0.000 2.414 259 D HA 0.010 4.497 4.640 -0.255 0.000 0.242 259 D C 0.947 177.324 176.300 0.128 0.000 1.129 259 D CA 0.144 54.166 54.000 0.037 0.000 0.885 259 D CB 1.403 42.217 40.800 0.023 0.000 1.198 259 D HN 0.601 nan 8.370 nan 0.000 0.437 260 A N 3.824 126.766 122.820 0.203 0.000 1.908 260 A HA -0.228 3.939 4.320 -0.255 0.000 0.218 260 A C 2.064 179.718 177.584 0.116 0.000 1.181 260 A CA 1.568 53.727 52.037 0.204 0.000 0.627 260 A CB -0.280 18.825 19.000 0.176 0.000 0.818 260 A HN 0.610 nan 8.150 nan 0.000 0.445 261 R N -0.556 119.997 120.500 0.088 0.000 2.081 261 R HA -0.136 4.051 4.340 -0.255 0.000 0.235 261 R C 1.947 178.290 176.300 0.071 0.000 1.131 261 R CA 1.563 57.706 56.100 0.070 0.000 0.960 261 R CB -0.143 30.190 30.300 0.054 0.000 0.856 261 R HN 0.480 nan 8.270 nan 0.000 0.436 262 E N 0.568 120.808 120.200 0.067 0.000 2.072 262 E HA -0.175 4.022 4.350 -0.255 0.000 0.191 262 E C 2.070 178.718 176.600 0.080 0.000 0.985 262 E CA 1.100 57.538 56.400 0.063 0.000 0.801 262 E CB -0.195 29.533 29.700 0.047 0.000 0.750 262 E HN 0.459 nan 8.360 nan 0.000 0.452 263 I N 1.289 121.915 120.570 0.094 0.000 2.163 263 I HA -0.289 3.728 4.170 -0.255 0.000 0.243 263 I C 2.508 178.699 176.117 0.124 0.000 1.085 263 I CA 1.247 62.612 61.300 0.107 0.000 1.347 263 I CB -0.407 37.664 38.000 0.118 0.000 1.044 263 I HN 0.009 nan 8.210 nan 0.000 0.408 264 A N 0.308 123.194 122.820 0.110 0.000 1.877 264 A HA -0.275 3.892 4.320 -0.255 0.000 0.216 264 A C 2.287 179.971 177.584 0.168 0.000 1.186 264 A CA 2.060 54.177 52.037 0.132 0.000 0.620 264 A CB -0.615 18.442 19.000 0.095 0.000 0.822 264 A HN 0.399 nan 8.150 nan 0.000 0.443 265 M N 0.060 119.729 119.600 0.115 0.000 2.117 265 M HA -0.072 4.255 4.480 -0.255 0.000 0.262 265 M C 2.151 178.502 176.300 0.086 0.000 1.065 265 M CA 2.155 57.509 55.300 0.090 0.000 1.114 265 M CB -0.539 32.099 32.600 0.063 0.000 1.361 265 M HN 0.293 nan 8.290 nan 0.000 0.408 266 S N -0.113 115.646 115.700 0.098 0.000 2.356 266 S HA -0.129 4.188 4.470 -0.255 0.000 0.223 266 S C 1.684 176.341 174.600 0.095 0.000 1.032 266 S CA 1.510 59.760 58.200 0.083 0.000 1.005 266 S CB -0.740 62.514 63.200 0.089 0.000 0.867 266 S HN 0.642 nan 8.310 nan 0.000 0.449 267 F N 2.345 122.308 119.950 0.020 0.000 2.095 267 F HA -0.083 4.291 4.527 -0.254 0.000 0.298 267 F C 1.782 177.591 175.800 0.016 0.000 1.104 267 F CA 1.311 59.321 58.000 0.016 0.000 1.232 267 F CB -0.422 38.587 39.000 0.014 0.000 0.987 267 F HN 0.091 nan 8.300 nan 0.000 0.475 268 L N 0.014 121.232 121.223 -0.008 0.000 2.093 268 L HA -0.204 3.983 4.340 -0.255 0.000 0.208 268 L C 2.432 179.216 176.870 -0.144 0.000 1.085 268 L CA 1.482 56.261 54.840 -0.102 0.000 0.755 268 L CB -0.690 41.402 42.059 0.056 0.000 0.904 268 L HN 0.069 nan 8.230 nan 0.000 0.435 269 K N 0.162 120.514 120.400 -0.079 0.000 2.026 269 K HA -0.209 3.958 4.320 -0.255 0.000 0.208 269 K C 2.055 178.590 176.600 -0.108 0.000 1.048 269 K CA 1.534 57.781 56.287 -0.067 0.000 0.929 269 K CB -0.116 32.368 32.500 -0.026 0.000 0.713 269 K HN 0.239 nan 8.250 nan 0.000 0.439 270 E N 0.368 120.482 120.200 -0.143 0.000 2.118 270 E HA -0.172 4.025 4.350 -0.255 0.000 0.195 270 E C 1.859 178.335 176.600 -0.206 0.000 0.992 270 E CA 0.993 57.302 56.400 -0.151 0.000 0.804 270 E CB 0.208 29.826 29.700 -0.137 0.000 0.741 270 E HN 0.189 nan 8.360 nan 0.000 0.458 271 Q N -1.032 118.559 119.800 -0.348 0.000 2.403 271 Q HA 0.070 4.257 4.340 -0.255 0.000 0.203 271 Q C 0.968 176.855 176.000 -0.189 0.000 0.932 271 Q CA 0.773 56.373 55.803 -0.337 0.000 0.945 271 Q CB 1.158 29.526 28.738 -0.618 0.000 1.045 271 Q HN 0.405 nan 8.270 nan 0.000 0.511 272 G N 1.155 109.868 108.800 -0.144 0.000 2.160 272 G HA2 -0.275 3.531 3.960 -0.255 0.000 0.251 272 G HA3 -0.275 3.531 3.960 -0.255 0.000 0.251 272 G C 0.644 175.504 174.900 -0.066 0.000 1.008 272 G CA 0.530 45.580 45.100 -0.083 0.000 0.724 272 G HN 0.410 nan 8.290 nan 0.000 0.514 273 L N -0.744 120.429 121.223 -0.082 0.000 2.416 273 L HA 0.357 4.543 4.340 -0.255 0.000 0.216 273 L C 1.389 178.251 176.870 -0.014 0.000 1.098 273 L CA 1.055 55.871 54.840 -0.039 0.000 0.840 273 L CB 0.378 42.418 42.059 -0.033 0.000 0.981 273 L HN 0.511 nan 8.230 nan 0.000 0.462 274 V N -2.635 117.266 119.914 -0.022 0.000 3.007 274 V HA 0.530 4.497 4.120 -0.255 0.000 0.311 274 V C -0.712 175.374 176.094 -0.014 0.000 1.120 274 V CA -0.996 61.301 62.300 -0.005 0.000 0.980 274 V CB 1.963 33.792 31.823 0.010 0.000 1.033 274 V HN 0.218 nan 8.190 nan 0.000 0.429 275 K N 0.000 120.396 120.400 -0.006 0.000 2.780 275 K HA 0.000 4.167 4.320 -0.255 0.000 0.191 275 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 275 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 275 K HN 0.000 nan 8.250 nan 0.000 0.543