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 2qga_1_C DATA FIRST_RESID 1 DATA SEQUENCE EHLKNISPID GRYKKACGEL SAFFSEHALI KHRIIVEVRW LLFLNEEELF DATA SEQUENCE FEKVTDHSVE VLNQIATNIT DSDIARVKAI EEETNHDVKA VEYFVKEKLK DATA SEQUENCE NSKREDLLKI KEYVHYLCTS EDINNVAYAT CLKACLNDVV IPCLEKIMLK DATA SEQUENCE LKDLAVEYSH VPLLSRTHGQ PASSTTFGKE MANFYARIHH HVGVIRRVKV DATA SEQUENCE CAKFNGAVGN FNAHKVASKD TDWVNTIGLF LKKHFNLTYS IYCTQIQDHD DATA SEQUENCE YICELCDGLA RANGTLIDLC VDIWLYISNN LLKLKVXXXX XGSSTMPHKV DATA SEQUENCE NPIDFENAEG NLHIANAFFK LFSSKLPTSR LQRDLSDSTV LRNIGSSLAY DATA SEQUENCE CLIAYKSVLK GLNKIDIDRR NLEEELNQNW STLAEPIQIV MKRHNYVDAY DATA SEQUENCE EELKQFTRGK VIDQKIMQEF IKTKCAFLPQ DVVDQLLELT PATYTGYADY DATA SEQUENCE LAKNVERLSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.605 176.600 0.008 0.000 1.382 1 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 1 E CB 0.000 29.707 29.700 0.011 0.000 0.812 2 H N 2.180 121.242 119.070 -0.014 0.000 2.489 2 H HA -0.052 4.515 4.556 0.018 0.000 0.295 2 H C 1.602 176.916 175.328 -0.024 0.000 1.082 2 H CA 1.030 57.068 56.048 -0.017 0.000 1.295 2 H CB -0.171 29.580 29.762 -0.018 0.000 1.380 2 H HN 0.215 nan 8.280 nan 0.000 0.548 3 L N 0.513 121.323 121.223 -0.689 0.000 2.353 3 L HA -0.096 4.255 4.340 0.018 0.000 0.220 3 L C 2.148 178.886 176.870 -0.220 0.000 1.133 3 L CA 1.128 55.677 54.840 -0.485 0.000 0.798 3 L CB -0.231 41.616 42.059 -0.353 0.000 0.922 3 L HN 0.186 nan 8.230 nan 0.000 0.445 4 K N -0.554 119.763 120.400 -0.138 0.000 2.444 4 K HA 0.068 4.399 4.320 0.018 0.000 0.193 4 K C 0.144 176.713 176.600 -0.052 0.000 1.024 4 K CA -0.256 55.987 56.287 -0.074 0.000 1.077 4 K CB 0.010 32.485 32.500 -0.042 0.000 0.833 4 K HN 0.247 nan 8.250 nan 0.000 0.517 5 N N 1.266 119.930 118.700 -0.060 0.000 2.492 5 N HA 0.026 4.777 4.740 0.018 0.000 0.260 5 N C 1.057 176.553 175.510 -0.024 0.000 1.215 5 N CA 0.229 53.266 53.050 -0.023 0.000 0.923 5 N CB 0.765 39.252 38.487 0.001 0.000 1.092 5 N HN -0.022 nan 8.380 nan 0.000 0.448 6 I N -0.280 120.291 120.570 0.001 0.000 2.333 6 I HA -0.104 4.077 4.170 0.018 0.000 0.246 6 I C 1.274 177.408 176.117 0.028 0.000 1.106 6 I CA 0.685 61.991 61.300 0.010 0.000 1.411 6 I CB -0.137 37.876 38.000 0.021 0.000 1.082 6 I HN 0.355 nan 8.210 nan 0.000 0.420 7 S N 2.125 117.852 115.700 0.045 0.000 2.510 7 S HA 0.115 4.595 4.470 0.018 0.000 0.279 7 S C -1.290 173.342 174.600 0.052 0.000 1.284 7 S CA -1.395 56.850 58.200 0.075 0.000 1.059 7 S CB 0.665 63.911 63.200 0.076 0.000 0.901 7 S HN 0.010 nan 8.310 nan 0.000 0.491 8 P HA -0.084 nan 4.420 nan 0.000 0.225 8 P C 1.477 178.824 177.300 0.078 0.000 1.148 8 P CA 0.526 63.650 63.100 0.040 0.000 0.779 8 P CB -0.059 31.736 31.700 0.159 0.000 0.780 9 I N 1.277 121.867 120.570 0.034 0.000 2.163 9 I HA -0.197 3.984 4.170 0.018 0.000 0.243 9 I C 1.519 177.639 176.117 0.004 0.000 1.085 9 I CA 1.691 62.952 61.300 -0.064 0.000 1.347 9 I CB -1.488 36.375 38.000 -0.227 0.000 1.044 9 I HN 0.037 nan 8.210 nan 0.000 0.408 10 D N -0.186 120.227 120.400 0.023 0.000 2.349 10 D HA 0.123 4.774 4.640 0.018 0.000 0.214 10 D C 1.583 177.961 176.300 0.130 0.000 1.063 10 D CA 0.525 54.561 54.000 0.061 0.000 0.847 10 D CB 0.725 41.554 40.800 0.047 0.000 0.933 10 D HN 0.337 nan 8.370 nan 0.000 0.513 11 G N 0.614 109.453 108.800 0.065 0.000 3.223 11 G HA2 -0.013 3.958 3.960 0.018 0.000 0.198 11 G HA3 -0.013 3.958 3.960 0.018 0.000 0.198 11 G C 1.220 176.116 174.900 -0.007 0.000 1.980 11 G CA -0.157 44.935 45.100 -0.012 0.000 0.828 11 G HN -0.001 nan 8.290 nan 0.000 0.680 12 R N -0.928 119.446 120.500 -0.210 0.000 2.119 12 R HA -0.149 4.202 4.340 0.018 0.000 0.246 12 R C 1.695 177.834 176.300 -0.269 0.000 1.146 12 R CA 1.788 57.685 56.100 -0.339 0.000 0.962 12 R CB -0.385 29.507 30.300 -0.681 0.000 0.863 12 R HN 0.500 nan 8.270 nan 0.000 0.442 13 Y N -0.195 120.132 120.300 0.046 0.000 2.524 13 Y HA 0.181 4.742 4.550 0.018 0.000 0.266 13 Y C 1.464 177.360 175.900 -0.007 0.000 1.180 13 Y CA -0.248 57.858 58.100 0.010 0.000 1.244 13 Y CB 0.140 38.584 38.460 -0.028 0.000 1.125 13 Y HN -0.054 nan 8.280 nan 0.000 0.524 14 K N 2.066 122.535 120.400 0.116 0.000 2.152 14 K HA -0.199 4.132 4.320 0.018 0.000 0.206 14 K C 2.186 178.786 176.600 0.001 0.000 1.048 14 K CA 1.952 58.264 56.287 0.041 0.000 0.933 14 K CB -0.303 32.198 32.500 0.002 0.000 0.721 14 K HN 0.286 nan 8.250 nan 0.000 0.447 15 K N 0.143 120.545 120.400 0.004 0.000 2.097 15 K HA 0.049 4.380 4.320 0.018 0.000 0.206 15 K C 2.276 178.888 176.600 0.020 0.000 1.049 15 K CA 1.645 57.930 56.287 -0.004 0.000 0.933 15 K CB -1.185 31.317 32.500 0.003 0.000 0.717 15 K HN 0.397 nan 8.250 nan 0.000 0.442 16 A N 0.169 123.019 122.820 0.049 0.000 2.067 16 A HA 0.028 4.359 4.320 0.018 0.000 0.219 16 A C 2.300 179.887 177.584 0.005 0.000 1.158 16 A CA 1.713 53.767 52.037 0.030 0.000 0.661 16 A CB -0.776 18.243 19.000 0.032 0.000 0.801 16 A HN 1.222 nan 8.150 nan 0.000 0.452 17 C N -4.345 114.958 119.300 0.004 0.000 3.657 17 C HA 0.552 5.023 4.460 0.018 0.000 0.291 17 C C 2.126 177.123 174.990 0.011 0.000 1.572 17 C CA -0.085 58.925 59.018 -0.012 0.000 1.818 17 C CB -0.523 27.178 27.740 -0.065 0.000 2.903 17 C HN 0.443 nan 8.230 nan 0.000 0.632 18 G N 2.619 111.426 108.800 0.012 0.000 2.469 18 G HA2 -0.244 3.727 3.960 0.018 0.000 0.220 18 G HA3 -0.244 3.727 3.960 0.018 0.000 0.220 18 G C 1.641 176.565 174.900 0.039 0.000 1.136 18 G CA 1.439 46.546 45.100 0.011 0.000 0.759 18 G HN 0.823 nan 8.290 nan 0.000 0.562 19 E N 0.981 121.219 120.200 0.063 0.000 2.273 19 E HA -0.158 4.203 4.350 0.018 0.000 0.198 19 E C 2.283 179.021 176.600 0.231 0.000 1.002 19 E CA 0.760 57.230 56.400 0.118 0.000 0.828 19 E CB -0.553 29.225 29.700 0.131 0.000 0.747 19 E HN 0.504 nan 8.360 nan 0.000 0.491 20 L N 1.916 123.268 121.223 0.216 0.000 2.201 20 L HA -0.121 4.230 4.340 0.018 0.000 0.212 20 L C 2.826 179.875 176.870 0.299 0.000 1.105 20 L CA 1.297 56.336 54.840 0.331 0.000 0.775 20 L CB -0.606 41.571 42.059 0.197 0.000 0.913 20 L HN 0.221 nan 8.230 nan 0.000 0.440 21 S N 0.243 116.027 115.700 0.141 0.000 2.442 21 S HA -0.133 4.348 4.470 0.018 0.000 0.236 21 S C 2.076 176.680 174.600 0.007 0.000 1.007 21 S CA 0.768 59.015 58.200 0.078 0.000 0.965 21 S CB -0.287 62.921 63.200 0.014 0.000 0.773 21 S HN 0.355 nan 8.310 nan 0.000 0.504 22 A N 0.277 123.049 122.820 -0.080 0.000 2.121 22 A HA 0.241 4.572 4.320 0.018 0.000 0.218 22 A C 1.587 178.892 177.584 -0.464 0.000 1.154 22 A CA 0.891 52.752 52.037 -0.294 0.000 0.679 22 A CB -0.680 18.035 19.000 -0.476 0.000 0.795 22 A HN 0.619 nan 8.150 nan 0.000 0.458 23 F N -2.819 117.061 119.950 -0.117 0.000 2.500 23 F HA 0.378 4.916 4.527 0.018 0.000 0.285 23 F C -0.082 175.273 175.800 -0.742 0.000 1.088 23 F CA 0.009 57.745 58.000 -0.440 0.000 1.432 23 F CB 0.410 39.181 39.000 -0.381 0.000 1.131 23 F HN 0.035 nan 8.300 nan 0.000 0.582 24 F N 0.782 120.827 119.950 0.158 0.000 2.828 24 F HA 0.509 5.046 4.527 0.018 0.000 0.355 24 F C -0.204 175.637 175.800 0.067 0.000 1.200 24 F CA -1.047 57.010 58.000 0.095 0.000 1.062 24 F CB 1.441 40.504 39.000 0.104 0.000 1.351 24 F HN -0.145 nan 8.300 nan 0.000 0.504 25 S N 0.262 116.072 115.700 0.183 0.000 2.611 25 S HA 0.254 4.734 4.470 0.018 0.000 0.270 25 S C 0.256 174.926 174.600 0.117 0.000 1.131 25 S CA -0.993 57.291 58.200 0.141 0.000 0.826 25 S CB 1.679 64.942 63.200 0.105 0.000 1.095 25 S HN 0.565 nan 8.310 nan 0.000 0.461 26 E N 0.154 120.418 120.200 0.106 0.000 2.160 26 E HA -0.271 4.090 4.350 0.018 0.000 0.195 26 E C 1.633 178.274 176.600 0.069 0.000 0.991 26 E CA 1.460 57.906 56.400 0.076 0.000 0.810 26 E CB -0.226 29.513 29.700 0.065 0.000 0.742 26 E HN 0.705 nan 8.360 nan 0.000 0.466 27 H N -0.032 119.034 119.070 -0.007 0.000 2.290 27 H HA -0.112 4.455 4.556 0.018 0.000 0.298 27 H C 1.831 177.138 175.328 -0.035 0.000 1.087 27 H CA 1.900 57.930 56.048 -0.031 0.000 1.291 27 H CB -0.068 29.678 29.762 -0.028 0.000 1.369 27 H HN 0.265 nan 8.280 nan 0.000 0.492 28 A N 1.074 124.008 122.820 0.190 0.000 1.930 28 A HA -0.112 4.219 4.320 0.018 0.000 0.217 28 A C 2.563 180.210 177.584 0.104 0.000 1.175 28 A CA 1.258 53.387 52.037 0.153 0.000 0.627 28 A CB -0.759 18.272 19.000 0.050 0.000 0.815 28 A HN 0.408 nan 8.150 nan 0.000 0.443 29 L N 0.137 121.357 121.223 -0.005 0.000 2.017 29 L HA -0.125 4.226 4.340 0.018 0.000 0.208 29 L C 2.237 179.076 176.870 -0.051 0.000 1.073 29 L CA 1.782 56.574 54.840 -0.081 0.000 0.745 29 L CB -0.561 41.436 42.059 -0.104 0.000 0.894 29 L HN 0.445 nan 8.230 nan 0.000 0.432 30 I N -0.500 120.025 120.570 -0.075 0.000 2.127 30 I HA -0.358 3.823 4.170 0.018 0.000 0.241 30 I C 2.577 178.598 176.117 -0.160 0.000 1.075 30 I CA 1.733 62.958 61.300 -0.126 0.000 1.334 30 I CB -0.500 37.386 38.000 -0.190 0.000 1.040 30 I HN 0.294 nan 8.210 nan 0.000 0.405 31 K N 0.335 120.609 120.400 -0.211 0.000 2.034 31 K HA -0.267 4.063 4.320 0.018 0.000 0.214 31 K C 2.288 178.720 176.600 -0.280 0.000 1.051 31 K CA 1.867 57.994 56.287 -0.267 0.000 0.931 31 K CB -0.214 32.116 32.500 -0.284 0.000 0.715 31 K HN 0.433 nan 8.250 nan 0.000 0.446 32 H N -0.251 118.774 119.070 -0.076 0.000 2.423 32 H HA -0.026 4.541 4.556 0.018 0.000 0.297 32 H C 2.302 177.634 175.328 0.005 0.000 1.075 32 H CA 1.223 57.249 56.048 -0.037 0.000 1.342 32 H CB 0.111 29.819 29.762 -0.089 0.000 1.395 32 H HN 0.246 nan 8.280 nan 0.000 0.530 33 R N 0.334 120.872 120.500 0.064 0.000 2.081 33 R HA -0.084 4.266 4.340 0.018 0.000 0.235 33 R C 2.509 178.879 176.300 0.116 0.000 1.131 33 R CA 1.128 57.279 56.100 0.085 0.000 0.960 33 R CB -0.177 30.156 30.300 0.054 0.000 0.856 33 R HN 0.222 nan 8.270 nan 0.000 0.436 34 I N 0.631 121.237 120.570 0.060 0.000 2.163 34 I HA -0.318 3.863 4.170 0.018 0.000 0.243 34 I C 2.188 178.398 176.117 0.156 0.000 1.085 34 I CA 1.479 62.847 61.300 0.114 0.000 1.347 34 I CB -0.273 37.755 38.000 0.047 0.000 1.044 34 I HN 0.136 nan 8.210 nan 0.000 0.408 35 I N -0.170 120.463 120.570 0.105 0.000 2.163 35 I HA -0.277 3.904 4.170 0.018 0.000 0.243 35 I C 2.509 178.806 176.117 0.300 0.000 1.085 35 I CA 1.233 62.629 61.300 0.161 0.000 1.347 35 I CB -0.468 37.595 38.000 0.105 0.000 1.044 35 I HN 0.028 nan 8.210 nan 0.000 0.408 36 V N 0.625 120.734 119.914 0.325 0.000 2.295 36 V HA -0.242 3.889 4.120 0.018 0.000 0.246 36 V C 2.534 178.925 176.094 0.495 0.000 1.049 36 V CA 1.783 64.346 62.300 0.439 0.000 1.024 36 V CB -0.656 31.325 31.823 0.264 0.000 0.648 36 V HN 0.407 nan 8.190 nan 0.000 0.447 37 E N 0.093 120.530 120.200 0.394 0.000 2.058 37 E HA -0.188 4.173 4.350 0.018 0.000 0.194 37 E C 2.331 179.173 176.600 0.403 0.000 0.997 37 E CA 1.556 58.209 56.400 0.422 0.000 0.801 37 E CB -0.497 29.406 29.700 0.339 0.000 0.746 37 E HN 0.498 nan 8.360 nan 0.000 0.450 38 V N 1.535 121.637 119.914 0.313 0.000 2.295 38 V HA -0.252 3.879 4.120 0.018 0.000 0.246 38 V C 2.440 178.689 176.094 0.258 0.000 1.049 38 V CA 1.807 64.255 62.300 0.247 0.000 1.024 38 V CB -0.507 31.428 31.823 0.187 0.000 0.648 38 V HN 0.199 nan 8.190 nan 0.000 0.447 39 R N -1.071 119.612 120.500 0.305 0.000 2.105 39 R HA -0.220 4.131 4.340 0.018 0.000 0.239 39 R C 2.234 178.727 176.300 0.322 0.000 1.135 39 R CA 1.934 58.185 56.100 0.252 0.000 0.967 39 R CB -0.425 29.992 30.300 0.195 0.000 0.861 39 R HN 0.746 nan 8.270 nan 0.000 0.442 40 W N 1.195 122.647 121.300 0.253 0.000 2.355 40 W HA -0.231 4.439 4.660 0.018 0.000 0.309 40 W C 1.644 178.224 176.519 0.101 0.000 1.206 40 W CA 0.801 58.148 57.345 0.004 0.000 1.284 40 W CB -0.143 29.402 29.460 0.142 0.000 1.145 40 W HN 0.097 nan 8.180 nan 0.000 0.502 41 L N 1.285 122.584 121.223 0.126 0.000 2.093 41 L HA -0.156 4.195 4.340 0.018 0.000 0.208 41 L C 2.494 179.392 176.870 0.048 0.000 1.085 41 L CA 1.717 56.588 54.840 0.052 0.000 0.755 41 L CB -1.205 40.951 42.059 0.161 0.000 0.904 41 L HN -0.029 nan 8.230 nan 0.000 0.435 42 L N -1.886 119.385 121.223 0.079 0.000 2.079 42 L HA -0.263 4.088 4.340 0.018 0.000 0.210 42 L C 2.416 179.315 176.870 0.050 0.000 1.081 42 L CA 1.530 56.420 54.840 0.083 0.000 0.752 42 L CB -0.620 41.519 42.059 0.133 0.000 0.896 42 L HN 0.303 nan 8.230 nan 0.000 0.433 43 F N 0.313 120.132 119.950 -0.218 0.000 2.163 43 F HA -0.162 4.376 4.527 0.018 0.000 0.297 43 F C 2.188 177.785 175.800 -0.337 0.000 1.094 43 F CA 1.303 59.164 58.000 -0.231 0.000 1.290 43 F CB -0.091 38.722 39.000 -0.313 0.000 1.017 43 F HN -0.140 nan 8.300 nan 0.000 0.483 44 L N 0.275 121.224 121.223 -0.456 0.000 2.079 44 L HA -0.262 4.089 4.340 0.018 0.000 0.210 44 L C 2.215 178.702 176.870 -0.640 0.000 1.081 44 L CA 1.786 56.266 54.840 -0.600 0.000 0.752 44 L CB -0.954 40.820 42.059 -0.476 0.000 0.896 44 L HN 0.271 nan 8.230 nan 0.000 0.433 45 N N 0.357 118.889 118.700 -0.280 0.000 2.084 45 N HA -0.214 4.536 4.740 0.018 0.000 0.190 45 N C 1.723 177.097 175.510 -0.227 0.000 1.030 45 N CA 1.477 54.454 53.050 -0.120 0.000 0.849 45 N CB 0.032 38.609 38.487 0.150 0.000 1.012 45 N HN 0.241 nan 8.380 nan 0.000 0.423 46 E N -0.375 119.698 120.200 -0.212 0.000 2.097 46 E HA -0.189 4.172 4.350 0.018 0.000 0.196 46 E C 1.359 177.749 176.600 -0.351 0.000 1.000 46 E CA 1.204 57.473 56.400 -0.219 0.000 0.804 46 E CB -0.018 29.597 29.700 -0.141 0.000 0.740 46 E HN 0.432 nan 8.360 nan 0.000 0.454 47 E N 0.074 119.938 120.200 -0.560 0.000 2.385 47 E HA -0.041 4.319 4.350 0.018 0.000 0.194 47 E C -0.123 176.156 176.600 -0.534 0.000 1.013 47 E CA 0.189 56.227 56.400 -0.604 0.000 0.866 47 E CB 0.245 29.419 29.700 -0.877 0.000 0.832 47 E HN 0.264 nan 8.360 nan 0.000 0.500 48 E N 0.218 120.076 120.200 -0.570 0.000 2.440 48 E HA -0.234 4.127 4.350 0.018 0.000 0.246 48 E C 0.758 176.979 176.600 -0.631 0.000 1.165 48 E CA 0.039 56.096 56.400 -0.572 0.000 0.726 48 E CB -1.727 27.759 29.700 -0.356 0.000 1.271 48 E HN 0.234 nan 8.360 nan 0.000 0.397 49 L N -1.321 119.411 121.223 -0.817 0.000 2.093 49 L HA -0.106 4.245 4.340 0.018 0.000 0.208 49 L C 1.705 177.885 176.870 -1.150 0.000 1.085 49 L CA 1.353 55.587 54.840 -1.011 0.000 0.755 49 L CB -0.077 41.258 42.059 -1.206 0.000 0.904 49 L HN 0.203 nan 8.230 nan 0.000 0.435 50 F N -2.147 117.482 119.950 -0.535 0.000 2.834 50 F HA 0.263 4.801 4.527 0.018 0.000 0.332 50 F C 0.121 175.707 175.800 -0.357 0.000 1.056 50 F CA -0.996 56.758 58.000 -0.410 0.000 1.178 50 F CB 0.458 39.180 39.000 -0.464 0.000 1.037 50 F HN -0.138 nan 8.300 nan 0.000 0.580 51 F N -0.666 119.142 119.950 -0.237 0.000 2.668 51 F HA 0.555 5.093 4.527 0.018 0.000 0.309 51 F C -0.456 175.246 175.800 -0.165 0.000 1.117 51 F CA -2.189 55.696 58.000 -0.192 0.000 0.951 51 F CB 0.637 39.489 39.000 -0.247 0.000 1.323 51 F HN -0.041 nan 8.300 nan 0.000 0.451 52 E N 1.131 121.401 120.200 0.116 0.000 2.366 52 E HA 0.255 4.616 4.350 0.018 0.000 0.266 52 E C -0.853 175.827 176.600 0.133 0.000 1.051 52 E CA -0.929 55.495 56.400 0.041 0.000 0.884 52 E CB 1.067 30.781 29.700 0.023 0.000 1.006 52 E HN 0.616 nan 8.360 nan 0.000 0.417 53 K N 1.690 122.116 120.400 0.043 0.000 2.530 53 K HA -0.051 4.280 4.320 0.018 0.000 0.280 53 K C 0.341 176.984 176.600 0.073 0.000 1.004 53 K CA 0.033 56.358 56.287 0.064 0.000 1.071 53 K CB 0.415 32.912 32.500 -0.004 0.000 0.876 53 K HN 0.512 nan 8.250 nan 0.000 0.487 54 V N 0.797 120.759 119.914 0.080 0.000 3.441 54 V HA 0.129 4.260 4.120 0.018 0.000 0.300 54 V C 0.521 176.625 176.094 0.018 0.000 1.091 54 V CA -0.533 61.780 62.300 0.022 0.000 1.099 54 V CB 0.710 32.522 31.823 -0.019 0.000 1.138 54 V HN 0.902 nan 8.190 nan 0.000 0.471 55 T N -0.847 113.714 114.554 0.012 0.000 2.926 55 T HA 0.122 4.482 4.350 0.018 0.000 0.307 55 T C 0.594 175.317 174.700 0.038 0.000 1.059 55 T CA 0.306 62.422 62.100 0.028 0.000 1.122 55 T CB 0.432 69.327 68.868 0.044 0.000 0.972 55 T HN 0.763 nan 8.240 nan 0.000 0.545 56 D N -0.246 120.182 120.400 0.048 0.000 2.203 56 D HA -0.188 4.463 4.640 0.018 0.000 0.199 56 D C 1.555 177.910 176.300 0.090 0.000 0.997 56 D CA 1.531 55.564 54.000 0.055 0.000 0.863 56 D CB -0.335 40.494 40.800 0.049 0.000 0.928 56 D HN 0.886 nan 8.370 nan 0.000 0.458 57 H N -0.554 118.516 119.070 0.000 0.000 2.448 57 H HA 0.094 4.661 4.556 0.018 0.000 0.292 57 H C 1.768 177.097 175.328 0.001 0.000 1.035 57 H CA 0.903 56.952 56.048 0.000 0.000 1.349 57 H CB 0.429 30.190 29.762 -0.003 0.000 1.425 57 H HN -0.034 nan 8.280 nan 0.000 0.539 58 S N -0.048 115.589 115.700 -0.105 0.000 2.402 58 S HA -0.087 4.393 4.470 0.018 0.000 0.229 58 S C 2.267 176.804 174.600 -0.105 0.000 1.021 58 S CA 0.809 58.916 58.200 -0.155 0.000 0.974 58 S CB -0.066 63.088 63.200 -0.077 0.000 0.800 58 S HN 0.212 nan 8.310 nan 0.000 0.484 59 V N 2.651 122.538 119.914 -0.045 0.000 2.343 59 V HA -0.204 3.927 4.120 0.018 0.000 0.247 59 V C 2.591 178.674 176.094 -0.018 0.000 1.051 59 V CA 2.059 64.353 62.300 -0.010 0.000 1.036 59 V CB -0.705 31.129 31.823 0.018 0.000 0.654 59 V HN 0.699 nan 8.190 nan 0.000 0.451 60 E N 0.051 120.230 120.200 -0.037 0.000 2.152 60 E HA -0.132 4.228 4.350 0.018 0.000 0.192 60 E C 2.123 178.684 176.600 -0.064 0.000 0.983 60 E CA 1.436 57.823 56.400 -0.022 0.000 0.818 60 E CB -0.295 29.424 29.700 0.031 0.000 0.758 60 E HN 0.409 nan 8.360 nan 0.000 0.467 61 V N 1.501 121.315 119.914 -0.166 0.000 2.358 61 V HA -0.229 3.902 4.120 0.018 0.000 0.246 61 V C 2.450 178.500 176.094 -0.074 0.000 1.047 61 V CA 1.485 63.693 62.300 -0.154 0.000 1.035 61 V CB -0.548 31.123 31.823 -0.252 0.000 0.658 61 V HN 0.248 nan 8.190 nan 0.000 0.452 62 L N 0.817 122.004 121.223 -0.058 0.000 1.989 62 L HA -0.198 4.153 4.340 0.018 0.000 0.211 62 L C 2.225 179.109 176.870 0.023 0.000 1.071 62 L CA 2.001 56.835 54.840 -0.010 0.000 0.749 62 L CB -1.300 40.761 42.059 0.004 0.000 0.890 62 L HN 0.329 nan 8.230 nan 0.000 0.431 63 N N -0.546 118.169 118.700 0.026 0.000 2.091 63 N HA -0.278 4.473 4.740 0.018 0.000 0.193 63 N C 1.784 177.317 175.510 0.039 0.000 1.021 63 N CA 1.978 55.053 53.050 0.042 0.000 0.862 63 N CB -0.117 38.391 38.487 0.036 0.000 1.018 63 N HN 0.607 nan 8.380 nan 0.000 0.429 64 Q N 0.253 120.066 119.800 0.022 0.000 2.297 64 Q HA 0.015 4.366 4.340 0.018 0.000 0.204 64 Q C 2.108 178.133 176.000 0.041 0.000 0.962 64 Q CA 0.471 56.289 55.803 0.026 0.000 0.879 64 Q CB 0.062 28.808 28.738 0.013 0.000 0.947 64 Q HN 0.439 nan 8.270 nan 0.000 0.462 65 I N 0.269 120.867 120.570 0.046 0.000 2.264 65 I HA -0.298 3.883 4.170 0.018 0.000 0.248 65 I C 2.156 178.341 176.117 0.113 0.000 1.111 65 I CA 1.293 62.643 61.300 0.083 0.000 1.382 65 I CB -0.191 37.852 38.000 0.070 0.000 1.060 65 I HN 0.151 nan 8.210 nan 0.000 0.418 66 A N -0.175 122.697 122.820 0.087 0.000 2.095 66 A HA -0.043 4.287 4.320 0.018 0.000 0.212 66 A C 2.218 179.824 177.584 0.035 0.000 1.162 66 A CA 1.220 53.301 52.037 0.074 0.000 0.753 66 A CB -0.582 18.473 19.000 0.092 0.000 0.840 66 A HN 0.460 nan 8.150 nan 0.000 0.468 67 T N -3.622 110.954 114.554 0.036 0.000 3.060 67 T HA 0.128 4.489 4.350 0.018 0.000 0.249 67 T C 0.381 175.091 174.700 0.017 0.000 1.079 67 T CA 0.559 62.671 62.100 0.021 0.000 1.013 67 T CB -0.269 68.613 68.868 0.024 0.000 0.975 67 T HN 0.237 nan 8.240 nan 0.000 0.518 68 N N 0.903 119.620 118.700 0.028 0.000 2.841 68 N HA 0.408 5.159 4.740 0.018 0.000 0.257 68 N C -1.453 174.080 175.510 0.038 0.000 1.396 68 N CA -0.600 52.468 53.050 0.030 0.000 0.823 68 N CB 0.135 38.643 38.487 0.035 0.000 1.162 68 N HN 0.369 nan 8.380 nan 0.000 0.503 69 I N 1.486 122.062 120.570 0.010 0.000 2.321 69 I HA 0.311 4.492 4.170 0.018 0.000 0.291 69 I C 0.783 176.893 176.117 -0.012 0.000 0.998 69 I CA -0.556 60.736 61.300 -0.013 0.000 1.227 69 I CB 1.485 39.433 38.000 -0.086 0.000 1.368 69 I HN 0.357 nan 8.210 nan 0.000 0.466 70 T N -0.130 114.422 114.554 -0.004 0.000 2.937 70 T HA 0.300 4.661 4.350 0.018 0.000 0.283 70 T C 0.630 175.339 174.700 0.016 0.000 1.012 70 T CA -0.713 61.402 62.100 0.026 0.000 0.997 70 T CB 1.704 70.597 68.868 0.040 0.000 1.136 70 T HN 0.415 nan 8.240 nan 0.000 0.551 71 D N 0.745 121.193 120.400 0.080 0.000 2.144 71 D HA -0.101 4.550 4.640 0.018 0.000 0.199 71 D C 2.429 178.742 176.300 0.022 0.000 0.984 71 D CA 1.926 55.988 54.000 0.103 0.000 0.834 71 D CB -0.508 40.358 40.800 0.109 0.000 0.955 71 D HN 0.699 nan 8.370 nan 0.000 0.465 72 S N 0.507 116.221 115.700 0.024 0.000 2.383 72 S HA -0.156 4.325 4.470 0.018 0.000 0.227 72 S C 1.544 176.148 174.600 0.008 0.000 1.026 72 S CA 0.946 59.160 58.200 0.024 0.000 0.981 72 S CB -0.217 63.010 63.200 0.044 0.000 0.818 72 S HN 0.040 nan 8.310 nan 0.000 0.472 73 D N 2.188 122.577 120.400 -0.018 0.000 2.116 73 D HA -0.079 4.572 4.640 0.018 0.000 0.193 73 D C 2.036 178.121 176.300 -0.359 0.000 0.998 73 D CA 1.212 55.129 54.000 -0.139 0.000 0.836 73 D CB -0.332 40.364 40.800 -0.175 0.000 0.951 73 D HN 0.356 nan 8.370 nan 0.000 0.449 74 I N 1.152 121.543 120.570 -0.299 0.000 2.179 74 I HA -0.201 3.980 4.170 0.018 0.000 0.242 74 I C 2.532 178.555 176.117 -0.156 0.000 1.088 74 I CA 0.854 61.976 61.300 -0.297 0.000 1.357 74 I CB -1.494 36.289 38.000 -0.362 0.000 1.051 74 I HN -0.107 nan 8.210 nan 0.000 0.409 75 A N 0.943 123.718 122.820 -0.076 0.000 1.940 75 A HA -0.258 4.073 4.320 0.018 0.000 0.219 75 A C 2.439 180.016 177.584 -0.013 0.000 1.176 75 A CA 2.024 54.047 52.037 -0.023 0.000 0.631 75 A CB -0.592 18.411 19.000 0.005 0.000 0.814 75 A HN 0.304 nan 8.150 nan 0.000 0.446 76 R N 0.012 120.508 120.500 -0.006 0.000 2.081 76 R HA -0.080 4.271 4.340 0.018 0.000 0.235 76 R C 1.828 178.154 176.300 0.043 0.000 1.131 76 R CA 2.083 58.217 56.100 0.057 0.000 0.960 76 R CB -1.219 29.187 30.300 0.177 0.000 0.856 76 R HN 0.268 nan 8.270 nan 0.000 0.436 77 V N 1.463 121.336 119.914 -0.068 0.000 2.295 77 V HA -0.257 3.873 4.120 0.018 0.000 0.246 77 V C 2.239 178.332 176.094 -0.001 0.000 1.049 77 V CA 2.000 64.269 62.300 -0.052 0.000 1.024 77 V CB -0.477 31.234 31.823 -0.187 0.000 0.648 77 V HN 0.251 nan 8.190 nan 0.000 0.447 78 K N 0.556 120.943 120.400 -0.021 0.000 2.063 78 K HA -0.122 4.209 4.320 0.018 0.000 0.208 78 K C 2.313 178.925 176.600 0.019 0.000 1.048 78 K CA 1.693 57.982 56.287 0.003 0.000 0.928 78 K CB -1.048 31.451 32.500 -0.001 0.000 0.713 78 K HN 0.484 nan 8.250 nan 0.000 0.442 79 A N 1.452 124.284 122.820 0.020 0.000 1.883 79 A HA -0.171 4.160 4.320 0.018 0.000 0.217 79 A C 2.341 179.941 177.584 0.026 0.000 1.186 79 A CA 1.667 53.718 52.037 0.023 0.000 0.624 79 A CB -0.689 18.327 19.000 0.026 0.000 0.822 79 A HN 0.250 nan 8.150 nan 0.000 0.444 80 I N -0.777 119.819 120.570 0.043 0.000 2.315 80 I HA -0.227 3.953 4.170 0.018 0.000 0.248 80 I C 2.507 178.661 176.117 0.061 0.000 1.117 80 I CA 1.623 62.951 61.300 0.048 0.000 1.404 80 I CB -0.346 37.715 38.000 0.103 0.000 1.071 80 I HN 0.509 nan 8.210 nan 0.000 0.419 81 E N 1.365 121.606 120.200 0.068 0.000 2.204 81 E HA -0.251 4.110 4.350 0.018 0.000 0.195 81 E C 1.894 178.525 176.600 0.053 0.000 0.990 81 E CA 1.148 57.592 56.400 0.073 0.000 0.821 81 E CB 0.076 29.811 29.700 0.060 0.000 0.750 81 E HN 0.532 nan 8.360 nan 0.000 0.477 82 E N 0.229 120.450 120.200 0.035 0.000 2.118 82 E HA -0.209 4.152 4.350 0.018 0.000 0.195 82 E C 2.016 178.629 176.600 0.022 0.000 0.992 82 E CA 1.063 57.478 56.400 0.025 0.000 0.804 82 E CB 0.036 29.746 29.700 0.017 0.000 0.741 82 E HN 0.273 nan 8.360 nan 0.000 0.458 83 E N 0.095 120.305 120.200 0.017 0.000 2.016 83 E HA -0.125 4.236 4.350 0.018 0.000 0.190 83 E C 2.486 179.106 176.600 0.033 0.000 0.985 83 E CA 1.853 58.256 56.400 0.005 0.000 0.802 83 E CB -0.653 29.025 29.700 -0.037 0.000 0.762 83 E HN 0.396 nan 8.360 nan 0.000 0.448 84 T N -0.669 113.926 114.554 0.068 0.000 2.951 84 T HA -0.148 4.213 4.350 0.018 0.000 0.268 84 T C 1.102 175.875 174.700 0.121 0.000 1.073 84 T CA 0.998 63.169 62.100 0.119 0.000 1.134 84 T CB -0.319 68.668 68.868 0.198 0.000 0.884 84 T HN 0.081 nan 8.240 nan 0.000 0.479 85 N N 1.751 120.507 118.700 0.094 0.000 2.701 85 N HA -0.240 4.511 4.740 0.018 0.000 0.250 85 N C -0.731 174.844 175.510 0.108 0.000 1.046 85 N CA 0.896 53.993 53.050 0.078 0.000 0.733 85 N CB -1.934 36.585 38.487 0.053 0.000 0.973 85 N HN 0.838 nan 8.380 nan 0.000 0.541 86 H N -0.434 118.661 119.070 0.041 0.000 3.181 86 H HA 0.164 4.731 4.556 0.018 0.000 0.331 86 H C 0.279 175.627 175.328 0.033 0.000 0.988 86 H CA -0.162 55.905 56.048 0.032 0.000 1.449 86 H CB 1.023 30.799 29.762 0.024 0.000 1.749 86 H HN 0.259 nan 8.280 nan 0.000 0.501 87 D N 3.505 123.969 120.400 0.107 0.000 2.103 87 D HA -0.123 4.527 4.640 0.018 0.000 0.199 87 D C 1.690 178.081 176.300 0.151 0.000 0.978 87 D CA 0.720 54.781 54.000 0.102 0.000 0.829 87 D CB -0.200 40.621 40.800 0.035 0.000 0.981 87 D HN 0.272 nan 8.370 nan 0.000 0.464 88 V N 0.543 120.593 119.914 0.228 0.000 2.358 88 V HA -0.209 3.922 4.120 0.018 0.000 0.246 88 V C 2.545 178.656 176.094 0.028 0.000 1.047 88 V CA 1.801 64.195 62.300 0.155 0.000 1.035 88 V CB -0.707 31.228 31.823 0.187 0.000 0.658 88 V HN 0.140 nan 8.190 nan 0.000 0.452 89 K N 1.470 121.871 120.400 0.003 0.000 2.103 89 K HA -0.130 4.201 4.320 0.018 0.000 0.207 89 K C 2.040 178.591 176.600 -0.081 0.000 1.048 89 K CA 1.848 57.977 56.287 -0.263 0.000 0.930 89 K CB -0.814 31.456 32.500 -0.385 0.000 0.716 89 K HN 0.382 nan 8.250 nan 0.000 0.444 90 A N 0.043 122.939 122.820 0.126 0.000 1.940 90 A HA -0.124 4.207 4.320 0.018 0.000 0.219 90 A C 2.324 180.019 177.584 0.184 0.000 1.176 90 A CA 1.930 54.096 52.037 0.215 0.000 0.631 90 A CB -0.754 18.341 19.000 0.158 0.000 0.814 90 A HN 0.139 nan 8.150 nan 0.000 0.446 91 V N 0.075 120.054 119.914 0.108 0.000 2.427 91 V HA -0.252 3.878 4.120 0.018 0.000 0.248 91 V C 2.363 178.551 176.094 0.157 0.000 1.051 91 V CA 2.152 64.535 62.300 0.138 0.000 1.048 91 V CB -0.841 31.036 31.823 0.090 0.000 0.666 91 V HN 0.648 nan 8.190 nan 0.000 0.456 92 E N -0.616 119.580 120.200 -0.007 0.000 2.023 92 E HA -0.257 4.104 4.350 0.018 0.000 0.196 92 E C 2.170 178.756 176.600 -0.023 0.000 1.003 92 E CA 2.010 58.356 56.400 -0.089 0.000 0.809 92 E CB -0.381 29.093 29.700 -0.378 0.000 0.755 92 E HN 0.700 nan 8.360 nan 0.000 0.449 93 Y N -0.119 120.202 120.300 0.034 0.000 2.151 93 Y HA -0.290 4.271 4.550 0.018 0.000 0.284 93 Y C 2.294 178.230 175.900 0.060 0.000 1.166 93 Y CA 1.177 59.296 58.100 0.032 0.000 1.163 93 Y CB -0.322 38.155 38.460 0.028 0.000 0.974 93 Y HN 0.113 nan 8.280 nan 0.000 0.511 94 F N -0.010 120.028 119.950 0.146 0.000 2.134 94 F HA -0.216 4.322 4.527 0.018 0.000 0.299 94 F C 2.040 177.878 175.800 0.064 0.000 1.097 94 F CA 1.370 59.420 58.000 0.085 0.000 1.264 94 F CB -0.623 38.411 39.000 0.057 0.000 1.001 94 F HN -0.215 nan 8.300 nan 0.000 0.479 95 V N 0.602 120.559 119.914 0.072 0.000 2.427 95 V HA -0.258 3.873 4.120 0.018 0.000 0.248 95 V C 2.327 178.371 176.094 -0.084 0.000 1.051 95 V CA 2.103 64.389 62.300 -0.024 0.000 1.048 95 V CB -0.721 31.196 31.823 0.156 0.000 0.666 95 V HN 0.262 nan 8.190 nan 0.000 0.456 96 K N 0.045 120.432 120.400 -0.022 0.000 2.026 96 K HA -0.229 4.102 4.320 0.018 0.000 0.208 96 K C 2.243 178.803 176.600 -0.065 0.000 1.048 96 K CA 1.774 58.048 56.287 -0.022 0.000 0.929 96 K CB -0.208 32.305 32.500 0.022 0.000 0.713 96 K HN 0.529 nan 8.250 nan 0.000 0.439 97 E N 1.152 121.299 120.200 -0.087 0.000 2.070 97 E HA -0.240 4.120 4.350 0.018 0.000 0.197 97 E C 1.615 178.098 176.600 -0.196 0.000 1.004 97 E CA 1.420 57.742 56.400 -0.130 0.000 0.805 97 E CB 0.211 29.828 29.700 -0.138 0.000 0.744 97 E HN 0.084 nan 8.360 nan 0.000 0.451 98 K N 0.081 120.283 120.400 -0.330 0.000 2.209 98 K HA -0.108 4.223 4.320 0.018 0.000 0.204 98 K C 2.206 178.707 176.600 -0.166 0.000 1.048 98 K CA 0.681 56.789 56.287 -0.298 0.000 0.940 98 K CB -0.074 32.172 32.500 -0.424 0.000 0.729 98 K HN 0.324 nan 8.250 nan 0.000 0.451 99 L N 0.520 121.662 121.223 -0.135 0.000 2.102 99 L HA -0.072 4.279 4.340 0.018 0.000 0.202 99 L C 2.654 179.476 176.870 -0.080 0.000 1.076 99 L CA 0.818 55.603 54.840 -0.091 0.000 0.761 99 L CB -0.369 41.648 42.059 -0.071 0.000 0.921 99 L HN 0.110 nan 8.230 nan 0.000 0.444 100 K N 0.602 120.957 120.400 -0.075 0.000 2.001 100 K HA -0.224 4.107 4.320 0.018 0.000 0.214 100 K C 1.657 178.220 176.600 -0.060 0.000 1.050 100 K CA 2.026 58.276 56.287 -0.061 0.000 0.934 100 K CB -0.045 32.423 32.500 -0.052 0.000 0.718 100 K HN 0.212 nan 8.250 nan 0.000 0.443 101 N N 0.988 119.645 118.700 -0.072 0.000 2.609 101 N HA -0.076 4.674 4.740 0.018 0.000 0.190 101 N C 0.182 175.659 175.510 -0.056 0.000 1.157 101 N CA 0.675 53.687 53.050 -0.062 0.000 0.918 101 N CB -0.132 38.311 38.487 -0.073 0.000 0.978 101 N HN 0.306 nan 8.380 nan 0.000 0.448 102 S N -0.358 115.305 115.700 -0.062 0.000 2.632 102 S HA 0.233 4.714 4.470 0.018 0.000 0.267 102 S C 1.278 175.855 174.600 -0.039 0.000 1.276 102 S CA -0.638 57.529 58.200 -0.054 0.000 0.998 102 S CB 1.847 65.005 63.200 -0.069 0.000 0.953 102 S HN -0.026 nan 8.310 nan 0.000 0.547 103 K N 0.503 120.888 120.400 -0.026 0.000 2.009 103 K HA -0.060 4.271 4.320 0.018 0.000 0.210 103 K C 0.430 177.018 176.600 -0.020 0.000 1.049 103 K CA 1.008 57.288 56.287 -0.011 0.000 0.929 103 K CB -0.213 32.296 32.500 0.015 0.000 0.714 103 K HN 0.549 nan 8.250 nan 0.000 0.440 104 R N 1.703 122.184 120.500 -0.032 0.000 2.489 104 R HA -0.016 4.335 4.340 0.018 0.000 0.287 104 R C 1.036 177.313 176.300 -0.039 0.000 1.053 104 R CA 0.332 56.413 56.100 -0.032 0.000 1.036 104 R CB 0.450 30.717 30.300 -0.054 0.000 0.966 104 R HN 0.375 nan 8.270 nan 0.000 0.432 105 E N 1.816 121.999 120.200 -0.029 0.000 2.046 105 E HA -0.193 4.168 4.350 0.018 0.000 0.190 105 E C 0.688 177.258 176.600 -0.050 0.000 0.982 105 E CA 1.499 57.879 56.400 -0.033 0.000 0.800 105 E CB 0.226 29.914 29.700 -0.021 0.000 0.756 105 E HN 0.636 nan 8.360 nan 0.000 0.449 106 D N 0.792 121.160 120.400 -0.053 0.000 2.144 106 D HA -0.217 4.434 4.640 0.018 0.000 0.199 106 D C 2.107 178.331 176.300 -0.126 0.000 0.984 106 D CA 0.909 54.860 54.000 -0.081 0.000 0.834 106 D CB -0.697 40.064 40.800 -0.064 0.000 0.955 106 D HN 0.305 nan 8.370 nan 0.000 0.465 107 L N -0.744 120.415 121.223 -0.106 0.000 2.141 107 L HA -0.093 4.258 4.340 0.018 0.000 0.209 107 L C 2.200 179.007 176.870 -0.106 0.000 1.094 107 L CA 0.381 55.152 54.840 -0.116 0.000 0.763 107 L CB -0.263 41.739 42.059 -0.094 0.000 0.908 107 L HN 0.043 nan 8.230 nan 0.000 0.437 108 L N -0.412 120.761 121.223 -0.085 0.000 2.141 108 L HA -0.147 4.204 4.340 0.018 0.000 0.209 108 L C 2.529 179.351 176.870 -0.081 0.000 1.094 108 L CA 1.510 56.307 54.840 -0.072 0.000 0.763 108 L CB -0.778 41.248 42.059 -0.055 0.000 0.908 108 L HN 0.097 nan 8.230 nan 0.000 0.437 109 K N 0.085 120.429 120.400 -0.094 0.000 2.057 109 K HA -0.013 4.318 4.320 0.018 0.000 0.206 109 K C 1.978 178.507 176.600 -0.118 0.000 1.050 109 K CA 1.664 57.894 56.287 -0.095 0.000 0.935 109 K CB -0.413 32.033 32.500 -0.090 0.000 0.715 109 K HN 0.500 nan 8.250 nan 0.000 0.439 110 I N -0.713 119.729 120.570 -0.213 0.000 3.728 110 I HA 0.009 4.190 4.170 0.018 0.000 0.307 110 I C 1.992 178.055 176.117 -0.090 0.000 1.276 110 I CA 0.410 61.535 61.300 -0.292 0.000 1.285 110 I CB -0.120 37.371 38.000 -0.848 0.000 1.038 110 I HN -0.036 nan 8.210 nan 0.000 0.445 111 K N 1.320 121.667 120.400 -0.089 0.000 2.211 111 K HA -0.167 4.164 4.320 0.018 0.000 0.204 111 K C 1.297 177.868 176.600 -0.048 0.000 1.047 111 K CA 1.436 57.694 56.287 -0.050 0.000 0.935 111 K CB -0.305 32.161 32.500 -0.057 0.000 0.728 111 K HN 0.318 nan 8.250 nan 0.000 0.452 112 E N 0.394 120.520 120.200 -0.123 0.000 2.401 112 E HA -0.142 4.219 4.350 0.018 0.000 0.199 112 E C 0.812 177.229 176.600 -0.305 0.000 1.023 112 E CA 0.883 57.145 56.400 -0.230 0.000 0.859 112 E CB -0.142 29.345 29.700 -0.356 0.000 0.780 112 E HN 0.545 nan 8.360 nan 0.000 0.523 113 Y N -0.418 119.823 120.300 -0.099 0.000 2.461 113 Y HA 0.072 4.633 4.550 0.018 0.000 0.277 113 Y C 0.712 176.709 175.900 0.162 0.000 1.182 113 Y CA -0.264 57.801 58.100 -0.058 0.000 1.276 113 Y CB 0.488 38.929 38.460 -0.032 0.000 1.087 113 Y HN -0.282 nan 8.280 nan 0.000 0.519 114 V N 1.279 121.336 119.914 0.238 0.000 2.540 114 V HA -0.124 4.007 4.120 0.018 0.000 0.297 114 V C 0.708 177.041 176.094 0.398 0.000 1.024 114 V CA 0.869 63.344 62.300 0.291 0.000 1.105 114 V CB -0.110 31.814 31.823 0.167 0.000 0.938 114 V HN 0.687 nan 8.190 nan 0.000 0.482 115 H N 3.070 122.375 119.070 0.393 0.000 3.109 115 H HA -0.238 4.329 4.556 0.018 0.000 0.245 115 H C -0.106 175.410 175.328 0.313 0.000 1.187 115 H CA 0.802 57.015 56.048 0.276 0.000 1.136 115 H CB -1.602 28.206 29.762 0.077 0.000 1.243 115 H HN 0.693 nan 8.280 nan 0.000 0.328 116 Y N 1.679 122.230 120.300 0.417 0.000 2.620 116 Y HA 0.201 4.761 4.550 0.018 0.000 0.330 116 Y C 1.426 177.422 175.900 0.160 0.000 1.186 116 Y CA 1.057 59.308 58.100 0.252 0.000 1.467 116 Y CB -0.013 38.626 38.460 0.299 0.000 1.262 116 Y HN 0.367 nan 8.280 nan 0.000 0.550 117 L N 1.924 122.841 121.223 -0.510 0.000 5.174 117 L HA -0.385 3.966 4.340 0.018 0.000 0.420 117 L C 0.426 176.932 176.870 -0.606 0.000 0.973 117 L CA 0.464 54.843 54.840 -0.768 0.000 1.381 117 L CB -2.368 39.004 42.059 -1.146 0.000 1.819 117 L HN 0.540 nan 8.230 nan 0.000 0.645 118 C N 0.176 119.132 119.300 -0.573 0.000 2.520 118 C HA 0.536 5.007 4.460 0.018 0.000 0.376 118 C C 1.297 175.959 174.990 -0.547 0.000 1.268 118 C CA 0.286 58.824 59.018 -0.800 0.000 2.414 118 C CB 1.205 28.150 27.740 -1.325 0.000 2.521 118 C HN 0.329 nan 8.230 nan 0.000 0.618 119 T N 0.063 114.341 114.554 -0.459 0.000 2.945 119 T HA 0.226 4.587 4.350 0.018 0.000 0.286 119 T C 1.129 175.753 174.700 -0.127 0.000 1.025 119 T CA -0.363 61.621 62.100 -0.193 0.000 1.039 119 T CB 1.235 70.005 68.868 -0.163 0.000 1.068 119 T HN 0.725 nan 8.240 nan 0.000 0.497 120 S N 1.808 117.555 115.700 0.080 0.000 2.370 120 S HA -0.105 4.376 4.470 0.018 0.000 0.226 120 S C 1.876 176.507 174.600 0.052 0.000 1.033 120 S CA 1.048 59.343 58.200 0.158 0.000 1.011 120 S CB -0.206 63.135 63.200 0.235 0.000 0.852 120 S HN 0.692 nan 8.310 nan 0.000 0.457 121 E N 1.269 121.468 120.200 -0.002 0.000 2.204 121 E HA -0.134 4.226 4.350 0.018 0.000 0.195 121 E C 1.483 178.032 176.600 -0.085 0.000 0.990 121 E CA 0.714 57.107 56.400 -0.011 0.000 0.821 121 E CB -0.419 29.269 29.700 -0.019 0.000 0.750 121 E HN 0.484 nan 8.360 nan 0.000 0.477 122 D N 0.657 120.897 120.400 -0.267 0.000 2.104 122 D HA -0.153 4.498 4.640 0.018 0.000 0.194 122 D C 1.965 178.127 176.300 -0.230 0.000 0.994 122 D CA 0.751 54.433 54.000 -0.530 0.000 0.830 122 D CB -0.084 39.925 40.800 -1.319 0.000 0.959 122 D HN 0.179 nan 8.370 nan 0.000 0.452 123 I N 1.258 121.751 120.570 -0.128 0.000 2.202 123 I HA -0.173 4.008 4.170 0.018 0.000 0.242 123 I C 1.933 178.112 176.117 0.104 0.000 1.091 123 I CA 0.880 62.240 61.300 0.099 0.000 1.368 123 I CB -1.200 36.886 38.000 0.143 0.000 1.058 123 I HN -0.023 nan 8.210 nan 0.000 0.410 124 N N 1.854 120.617 118.700 0.104 0.000 2.069 124 N HA -0.228 4.523 4.740 0.018 0.000 0.191 124 N C 1.576 177.230 175.510 0.239 0.000 1.031 124 N CA 1.937 55.087 53.050 0.168 0.000 0.852 124 N CB -0.772 37.851 38.487 0.226 0.000 1.018 124 N HN 0.631 nan 8.380 nan 0.000 0.423 125 N N 0.289 119.104 118.700 0.191 0.000 2.244 125 N HA -0.075 4.676 4.740 0.018 0.000 0.183 125 N C 1.446 177.050 175.510 0.157 0.000 1.016 125 N CA 0.943 54.125 53.050 0.221 0.000 0.866 125 N CB -0.313 38.267 38.487 0.155 0.000 0.980 125 N HN -0.077 nan 8.380 nan 0.000 0.430 126 V N 0.680 120.625 119.914 0.052 0.000 2.323 126 V HA -0.111 4.020 4.120 0.018 0.000 0.244 126 V C 2.756 178.774 176.094 -0.126 0.000 1.041 126 V CA 1.661 63.877 62.300 -0.140 0.000 1.025 126 V CB -1.279 30.326 31.823 -0.364 0.000 0.656 126 V HN 0.572 nan 8.190 nan 0.000 0.451 127 A N -0.679 122.110 122.820 -0.052 0.000 1.869 127 A HA -0.303 4.027 4.320 0.018 0.000 0.218 127 A C 2.103 179.614 177.584 -0.120 0.000 1.203 127 A CA 2.429 54.425 52.037 -0.069 0.000 0.638 127 A CB -1.021 17.931 19.000 -0.079 0.000 0.831 127 A HN 0.575 nan 8.150 nan 0.000 0.450 128 Y N -0.353 119.963 120.300 0.026 0.000 2.128 128 Y HA -0.154 4.406 4.550 0.018 0.000 0.284 128 Y C 3.001 178.967 175.900 0.110 0.000 1.154 128 Y CA 1.317 59.469 58.100 0.086 0.000 1.149 128 Y CB -0.403 38.143 38.460 0.144 0.000 0.976 128 Y HN 0.366 nan 8.280 nan 0.000 0.505 129 A N -0.107 122.874 122.820 0.269 0.000 1.883 129 A HA -0.265 4.066 4.320 0.018 0.000 0.217 129 A C 2.325 179.954 177.584 0.075 0.000 1.186 129 A CA 2.606 54.752 52.037 0.182 0.000 0.624 129 A CB -1.471 17.551 19.000 0.037 0.000 0.822 129 A HN 0.544 nan 8.150 nan 0.000 0.444 130 T N -3.160 111.394 114.554 0.001 0.000 2.821 130 T HA -0.182 4.179 4.350 0.018 0.000 0.267 130 T C 1.872 176.554 174.700 -0.031 0.000 1.046 130 T CA 1.589 63.690 62.100 0.001 0.000 1.139 130 T CB -1.154 67.730 68.868 0.027 0.000 0.871 130 T HN 0.400 nan 8.240 nan 0.000 0.454 131 C N 0.732 119.941 119.300 -0.151 0.000 2.446 131 C HA 0.178 4.648 4.460 0.018 0.000 0.277 131 C C 2.610 177.560 174.990 -0.066 0.000 1.275 131 C CA 0.331 59.191 59.018 -0.263 0.000 1.727 131 C CB -1.487 25.840 27.740 -0.688 0.000 2.010 131 C HN 0.553 nan 8.230 nan 0.000 0.486 132 L N 1.712 123.028 121.223 0.155 0.000 1.994 132 L HA -0.108 4.243 4.340 0.018 0.000 0.208 132 L C 2.478 179.445 176.870 0.161 0.000 1.071 132 L CA 2.009 57.058 54.840 0.347 0.000 0.745 132 L CB -0.981 41.330 42.059 0.419 0.000 0.892 132 L HN 0.284 nan 8.230 nan 0.000 0.431 133 K N -0.835 119.638 120.400 0.122 0.000 2.020 133 K HA -0.228 4.103 4.320 0.018 0.000 0.212 133 K C 1.964 178.582 176.600 0.030 0.000 1.050 133 K CA 1.820 58.147 56.287 0.067 0.000 0.929 133 K CB -0.336 32.192 32.500 0.047 0.000 0.714 133 K HN 0.463 nan 8.250 nan 0.000 0.443 134 A N 0.422 123.271 122.820 0.048 0.000 1.930 134 A HA -0.178 4.153 4.320 0.018 0.000 0.217 134 A C 2.441 179.918 177.584 -0.178 0.000 1.175 134 A CA 1.589 53.674 52.037 0.080 0.000 0.627 134 A CB -1.161 18.005 19.000 0.276 0.000 0.815 134 A HN 0.654 nan 8.150 nan 0.000 0.443 135 C N -0.545 118.462 119.300 -0.487 0.000 2.432 135 C HA -0.045 4.426 4.460 0.018 0.000 0.277 135 C C 2.640 177.393 174.990 -0.394 0.000 1.249 135 C CA 1.237 59.664 59.018 -0.985 0.000 1.725 135 C CB -1.478 25.941 27.740 -0.535 0.000 2.028 135 C HN 0.595 nan 8.230 nan 0.000 0.477 136 L N 0.968 122.103 121.223 -0.146 0.000 2.005 136 L HA -0.077 4.274 4.340 0.018 0.000 0.207 136 L C 2.418 179.260 176.870 -0.047 0.000 1.072 136 L CA 1.657 56.465 54.840 -0.054 0.000 0.744 136 L CB -0.887 41.175 42.059 0.004 0.000 0.895 136 L HN 0.358 nan 8.230 nan 0.000 0.433 137 N N 0.057 118.734 118.700 -0.038 0.000 2.166 137 N HA -0.170 4.581 4.740 0.018 0.000 0.186 137 N C 1.310 176.814 175.510 -0.009 0.000 1.019 137 N CA 1.384 54.426 53.050 -0.012 0.000 0.856 137 N CB -0.287 38.205 38.487 0.008 0.000 0.993 137 N HN 0.335 nan 8.380 nan 0.000 0.426 138 D N -1.109 119.270 120.400 -0.034 0.000 2.338 138 D HA 0.106 4.757 4.640 0.018 0.000 0.208 138 D C 1.610 177.909 176.300 -0.001 0.000 0.997 138 D CA 0.322 54.330 54.000 0.013 0.000 0.880 138 D CB 0.539 41.404 40.800 0.108 0.000 0.980 138 D HN 0.064 nan 8.370 nan 0.000 0.509 139 V N -0.437 119.429 119.914 -0.080 0.000 3.134 139 V HA 0.012 4.142 4.120 0.018 0.000 0.222 139 V C 2.243 178.337 176.094 0.001 0.000 1.247 139 V CA 0.115 62.391 62.300 -0.040 0.000 1.281 139 V CB 0.151 31.919 31.823 -0.092 0.000 1.169 139 V HN -0.095 nan 8.190 nan 0.000 0.512 140 V N 0.679 120.582 119.914 -0.018 0.000 2.283 140 V HA -0.160 3.971 4.120 0.018 0.000 0.243 140 V C 2.209 178.373 176.094 0.117 0.000 1.039 140 V CA 2.282 64.628 62.300 0.077 0.000 1.016 140 V CB -0.394 31.469 31.823 0.068 0.000 0.650 140 V HN 0.424 nan 8.190 nan 0.000 0.449 141 I N 0.045 120.646 120.570 0.052 0.000 2.252 141 I HA -0.124 4.057 4.170 0.018 0.000 0.245 141 I C -0.247 175.882 176.117 0.020 0.000 1.102 141 I CA 1.382 62.700 61.300 0.029 0.000 1.385 141 I CB -1.483 36.518 38.000 0.002 0.000 1.064 141 I HN 0.342 nan 8.210 nan 0.000 0.414 142 P HA -0.200 nan 4.420 nan 0.000 0.216 142 P C 1.891 179.215 177.300 0.041 0.000 1.150 142 P CA 1.377 64.496 63.100 0.031 0.000 0.843 142 P CB -0.095 31.626 31.700 0.035 0.000 0.787 143 C N -1.293 118.050 119.300 0.071 0.000 2.429 143 C HA -0.090 4.381 4.460 0.018 0.000 0.277 143 C C 2.560 177.562 174.990 0.020 0.000 1.262 143 C CA 0.512 59.588 59.018 0.097 0.000 1.733 143 C CB -1.850 26.010 27.740 0.200 0.000 2.010 143 C HN 0.130 nan 8.230 nan 0.000 0.483 144 L N 0.231 121.420 121.223 -0.057 0.000 2.046 144 L HA -0.158 4.193 4.340 0.018 0.000 0.208 144 L C 2.606 179.409 176.870 -0.112 0.000 1.077 144 L CA 1.896 56.588 54.840 -0.246 0.000 0.747 144 L CB -0.607 41.305 42.059 -0.245 0.000 0.896 144 L HN 0.461 nan 8.230 nan 0.000 0.432 145 E N -0.532 119.643 120.200 -0.042 0.000 2.204 145 E HA -0.225 4.136 4.350 0.018 0.000 0.194 145 E C 2.094 178.710 176.600 0.028 0.000 0.989 145 E CA 0.802 57.202 56.400 -0.000 0.000 0.824 145 E CB 0.159 29.867 29.700 0.014 0.000 0.756 145 E HN 0.399 nan 8.360 nan 0.000 0.477 146 K N 0.350 120.764 120.400 0.022 0.000 2.057 146 K HA -0.095 4.236 4.320 0.018 0.000 0.206 146 K C 2.080 178.705 176.600 0.042 0.000 1.050 146 K CA 0.899 57.209 56.287 0.038 0.000 0.935 146 K CB -0.034 32.491 32.500 0.040 0.000 0.715 146 K HN 0.126 nan 8.250 nan 0.000 0.439 147 I N 1.054 121.632 120.570 0.013 0.000 2.179 147 I HA -0.313 3.868 4.170 0.018 0.000 0.242 147 I C 2.642 178.799 176.117 0.067 0.000 1.088 147 I CA 1.130 62.443 61.300 0.022 0.000 1.357 147 I CB -0.162 37.810 38.000 -0.046 0.000 1.051 147 I HN 0.232 nan 8.210 nan 0.000 0.409 148 M N 0.387 120.024 119.600 0.061 0.000 2.106 148 M HA -0.271 4.220 4.480 0.018 0.000 0.259 148 M C 2.286 178.738 176.300 0.253 0.000 1.068 148 M CA 1.950 57.334 55.300 0.140 0.000 1.100 148 M CB -0.088 32.550 32.600 0.064 0.000 1.351 148 M HN 0.268 nan 8.290 nan 0.000 0.404 149 L N 0.576 121.897 121.223 0.165 0.000 2.056 149 L HA -0.167 4.184 4.340 0.018 0.000 0.207 149 L C 2.210 179.140 176.870 0.100 0.000 1.078 149 L CA 1.973 56.893 54.840 0.133 0.000 0.749 149 L CB -0.797 41.315 42.059 0.088 0.000 0.901 149 L HN 0.216 nan 8.230 nan 0.000 0.433 150 K N -0.234 120.225 120.400 0.099 0.000 2.057 150 K HA -0.104 4.226 4.320 0.018 0.000 0.206 150 K C 1.966 178.633 176.600 0.111 0.000 1.050 150 K CA 1.788 58.132 56.287 0.095 0.000 0.935 150 K CB -0.562 31.997 32.500 0.099 0.000 0.715 150 K HN 0.443 nan 8.250 nan 0.000 0.439 151 L N 0.583 121.892 121.223 0.144 0.000 2.046 151 L HA -0.173 4.178 4.340 0.018 0.000 0.208 151 L C 2.653 179.578 176.870 0.092 0.000 1.077 151 L CA 1.696 56.631 54.840 0.158 0.000 0.747 151 L CB -0.521 41.678 42.059 0.234 0.000 0.896 151 L HN 0.243 nan 8.230 nan 0.000 0.432 152 K N 0.145 120.581 120.400 0.060 0.000 2.057 152 K HA -0.206 4.124 4.320 0.018 0.000 0.207 152 K C 1.695 178.222 176.600 -0.121 0.000 1.049 152 K CA 1.821 57.992 56.287 -0.194 0.000 0.931 152 K CB 0.001 32.301 32.500 -0.332 0.000 0.714 152 K HN 0.227 nan 8.250 nan 0.000 0.440 153 D N 0.878 121.253 120.400 -0.042 0.000 2.117 153 D HA -0.164 4.487 4.640 0.018 0.000 0.197 153 D C 1.946 178.226 176.300 -0.034 0.000 0.987 153 D CA 1.031 55.007 54.000 -0.039 0.000 0.829 153 D CB -0.152 40.644 40.800 -0.006 0.000 0.961 153 D HN 0.230 nan 8.370 nan 0.000 0.460 154 L N 0.479 121.723 121.223 0.035 0.000 2.093 154 L HA -0.104 4.247 4.340 0.018 0.000 0.208 154 L C 2.494 179.406 176.870 0.070 0.000 1.085 154 L CA 0.972 55.885 54.840 0.121 0.000 0.755 154 L CB -0.388 41.793 42.059 0.203 0.000 0.904 154 L HN -0.023 nan 8.230 nan 0.000 0.435 155 A N -0.274 122.534 122.820 -0.021 0.000 1.877 155 A HA -0.151 4.179 4.320 0.018 0.000 0.216 155 A C 2.331 179.880 177.584 -0.060 0.000 1.186 155 A CA 1.925 53.923 52.037 -0.064 0.000 0.620 155 A CB -0.785 18.144 19.000 -0.119 0.000 0.822 155 A HN 0.179 nan 8.150 nan 0.000 0.443 156 V N -0.164 119.694 119.914 -0.093 0.000 2.283 156 V HA -0.233 3.898 4.120 0.018 0.000 0.243 156 V C 2.521 178.560 176.094 -0.093 0.000 1.039 156 V CA 2.133 64.376 62.300 -0.096 0.000 1.016 156 V CB -0.756 30.997 31.823 -0.116 0.000 0.650 156 V HN 0.760 nan 8.190 nan 0.000 0.449 157 E N -0.423 119.681 120.200 -0.161 0.000 2.097 157 E HA -0.255 4.105 4.350 0.018 0.000 0.196 157 E C 1.373 177.772 176.600 -0.335 0.000 1.000 157 E CA 1.947 58.151 56.400 -0.327 0.000 0.804 157 E CB -0.054 29.302 29.700 -0.574 0.000 0.740 157 E HN 0.744 nan 8.360 nan 0.000 0.454 158 Y N -0.155 120.190 120.300 0.074 0.000 2.636 158 Y HA 0.154 4.719 4.550 0.025 0.000 0.260 158 Y C 1.961 177.913 175.900 0.086 0.000 1.177 158 Y CA 0.270 58.443 58.100 0.121 0.000 1.209 158 Y CB 0.275 38.892 38.460 0.263 0.000 1.166 158 Y HN 0.090 nan 8.280 nan 0.000 0.531 159 S N -0.971 114.814 115.700 0.143 0.000 2.402 159 S HA -0.286 4.195 4.470 0.018 0.000 0.233 159 S C 1.741 176.412 174.600 0.118 0.000 1.030 159 S CA 1.994 60.248 58.200 0.090 0.000 1.003 159 S CB -0.482 62.741 63.200 0.039 0.000 0.813 159 S HN 0.620 nan 8.310 nan 0.000 0.477 160 H N 0.338 119.452 119.070 0.072 0.000 2.575 160 H HA 0.358 4.925 4.556 0.018 0.000 0.267 160 H C -0.299 175.069 175.328 0.068 0.000 0.966 160 H CA 0.175 56.257 56.048 0.058 0.000 1.165 160 H CB 0.327 30.116 29.762 0.045 0.000 1.433 160 H HN 0.247 nan 8.280 nan 0.000 0.544 161 V N 5.158 125.182 119.914 0.183 0.000 2.397 161 V HA 0.094 4.224 4.120 0.018 0.000 0.262 161 V C -2.051 174.070 176.094 0.045 0.000 1.047 161 V CA -1.166 61.223 62.300 0.148 0.000 1.003 161 V CB 0.690 32.626 31.823 0.189 0.000 1.037 161 V HN 0.237 nan 8.190 nan 0.000 0.480 162 P HA 0.233 nan 4.420 nan 0.000 0.269 162 P C -0.812 176.474 177.300 -0.025 0.000 1.209 162 P CA -0.195 62.880 63.100 -0.043 0.000 0.776 162 P CB 0.651 32.318 31.700 -0.054 0.000 0.876 163 L N 3.814 125.023 121.223 -0.024 0.000 2.470 163 L HA 0.450 4.801 4.340 0.018 0.000 0.268 163 L C -1.466 175.409 176.870 0.008 0.000 0.964 163 L CA -1.042 53.792 54.840 -0.010 0.000 0.839 163 L CB 1.653 43.714 42.059 0.002 0.000 1.276 163 L HN 0.081 nan 8.230 nan 0.000 0.403 164 L N 4.197 125.433 121.223 0.021 0.000 2.500 164 L HA 0.340 4.691 4.340 0.018 0.000 0.272 164 L C 0.295 177.211 176.870 0.077 0.000 1.149 164 L CA 0.949 55.811 54.840 0.036 0.000 0.897 164 L CB 0.315 42.396 42.059 0.037 0.000 1.178 164 L HN 0.831 nan 8.230 nan 0.000 0.473 165 S N 5.661 121.399 115.700 0.062 0.000 2.593 165 S HA 0.514 4.995 4.470 0.018 0.000 0.269 165 S C -0.095 174.556 174.600 0.084 0.000 1.334 165 S CA -0.492 57.757 58.200 0.081 0.000 1.015 165 S CB 0.562 63.790 63.200 0.046 0.000 0.912 165 S HN 0.584 nan 8.310 nan 0.000 0.541 166 R N 1.093 121.644 120.500 0.085 0.000 2.514 166 R HA 0.424 4.775 4.340 0.018 0.000 0.296 166 R C -1.113 175.216 176.300 0.047 0.000 1.012 166 R CA -0.525 55.619 56.100 0.073 0.000 0.897 166 R CB 1.881 32.225 30.300 0.074 0.000 1.184 166 R HN 0.743 nan 8.270 nan 0.000 0.440 167 T N -1.022 113.568 114.554 0.060 0.000 2.824 167 T HA 0.277 4.638 4.350 0.018 0.000 0.282 167 T C 0.375 175.125 174.700 0.083 0.000 0.993 167 T CA -0.795 61.299 62.100 -0.010 0.000 0.967 167 T CB 0.876 69.747 68.868 0.005 0.000 0.960 167 T HN 0.846 nan 8.240 nan 0.000 0.441 168 H N 1.460 120.544 119.070 0.023 0.000 2.822 168 H HA -0.282 4.282 4.556 0.015 0.000 0.295 168 H C 1.543 176.885 175.328 0.023 0.000 1.151 168 H CA 1.035 57.095 56.048 0.021 0.000 1.151 168 H CB -1.833 27.941 29.762 0.021 0.000 1.343 168 H HN 1.678 nan 8.280 nan 0.000 0.382 169 G N -0.208 108.651 108.800 0.098 0.000 2.205 169 G HA2 -0.322 3.649 3.960 0.018 0.000 0.261 169 G HA3 -0.322 3.649 3.960 0.018 0.000 0.261 169 G C 0.120 175.071 174.900 0.084 0.000 0.980 169 G CA 0.838 45.985 45.100 0.077 0.000 0.632 169 G HN 0.576 nan 8.290 nan 0.000 0.533 170 Q N 0.238 120.103 119.800 0.108 0.000 2.297 170 Q HA 0.514 4.865 4.340 0.018 0.000 0.268 170 Q C -2.617 173.437 176.000 0.091 0.000 1.045 170 Q CA -2.292 53.567 55.803 0.093 0.000 0.861 170 Q CB 2.063 30.855 28.738 0.089 0.000 1.344 170 Q HN 0.090 nan 8.270 nan 0.000 0.452 171 P HA 0.018 nan 4.420 nan 0.000 0.265 171 P C -1.462 175.885 177.300 0.078 0.000 1.187 171 P CA 0.453 63.596 63.100 0.071 0.000 0.766 171 P CB 0.606 32.343 31.700 0.062 0.000 0.820 172 A N 2.095 124.959 122.820 0.074 0.000 2.583 172 A HA 0.608 4.939 4.320 0.018 0.000 0.289 172 A C -0.487 177.140 177.584 0.072 0.000 1.151 172 A CA -0.548 51.536 52.037 0.078 0.000 0.695 172 A CB 0.553 19.598 19.000 0.075 0.000 1.290 172 A HN 0.352 nan 8.150 nan 0.000 0.419 173 S N 1.249 117.002 115.700 0.088 0.000 2.561 173 S HA 0.230 4.711 4.470 0.018 0.000 0.294 173 S C 0.785 175.380 174.600 -0.008 0.000 1.294 173 S CA 0.126 58.380 58.200 0.091 0.000 1.055 173 S CB 0.059 63.284 63.200 0.041 0.000 0.819 173 S HN 0.746 nan 8.310 nan 0.000 0.503 174 S N 1.822 117.500 115.700 -0.036 0.000 2.584 174 S HA 0.372 4.852 4.470 0.018 0.000 0.270 174 S C 0.652 175.189 174.600 -0.105 0.000 1.346 174 S CA -0.521 57.642 58.200 -0.063 0.000 1.018 174 S CB 1.064 64.225 63.200 -0.065 0.000 0.899 174 S HN 0.823 nan 8.310 nan 0.000 0.542 175 T N -0.052 114.464 114.554 -0.064 0.000 2.645 175 T HA 0.725 5.086 4.350 0.018 0.000 0.273 175 T C -0.695 173.973 174.700 -0.055 0.000 0.960 175 T CA -0.402 61.659 62.100 -0.064 0.000 1.051 175 T CB 1.193 70.044 68.868 -0.029 0.000 1.366 175 T HN 0.799 nan 8.240 nan 0.000 0.536 176 T N -0.720 113.810 114.554 -0.040 0.000 2.916 176 T HA 0.527 4.888 4.350 0.018 0.000 0.292 176 T C 0.557 175.272 174.700 0.025 0.000 1.055 176 T CA -0.654 61.441 62.100 -0.008 0.000 1.009 176 T CB 1.179 70.038 68.868 -0.014 0.000 1.118 176 T HN 0.427 nan 8.240 nan 0.000 0.497 177 F N 1.909 121.801 119.950 -0.097 0.000 2.134 177 F HA 0.125 4.666 4.527 0.023 0.000 0.299 177 F C 2.318 178.101 175.800 -0.028 0.000 1.097 177 F CA 2.166 60.075 58.000 -0.152 0.000 1.264 177 F CB -0.945 37.891 39.000 -0.273 0.000 1.001 177 F HN 0.802 nan 8.300 nan 0.000 0.479 178 G N 0.004 108.799 108.800 -0.008 0.000 2.476 178 G HA2 -0.383 3.588 3.960 0.018 0.000 0.218 178 G HA3 -0.383 3.588 3.960 0.018 0.000 0.218 178 G C 1.696 176.522 174.900 -0.123 0.000 1.164 178 G CA 1.203 46.273 45.100 -0.049 0.000 0.768 178 G HN 0.311 nan 8.290 nan 0.000 0.560 179 K N 0.813 121.160 120.400 -0.088 0.000 2.032 179 K HA -0.084 4.247 4.320 0.018 0.000 0.209 179 K C 2.403 178.933 176.600 -0.117 0.000 1.048 179 K CA 1.436 57.672 56.287 -0.086 0.000 0.927 179 K CB -0.285 32.181 32.500 -0.057 0.000 0.712 179 K HN 0.220 nan 8.250 nan 0.000 0.441 180 E N -0.203 119.911 120.200 -0.142 0.000 2.153 180 E HA -0.165 4.196 4.350 0.018 0.000 0.194 180 E C 1.874 178.415 176.600 -0.097 0.000 0.988 180 E CA 1.008 57.335 56.400 -0.121 0.000 0.811 180 E CB -0.187 29.499 29.700 -0.022 0.000 0.746 180 E HN 0.357 nan 8.360 nan 0.000 0.466 181 M N -0.130 119.370 119.600 -0.165 0.000 2.236 181 M HA 0.080 4.571 4.480 0.018 0.000 0.266 181 M C 2.277 178.620 176.300 0.071 0.000 1.070 181 M CA 0.799 56.094 55.300 -0.007 0.000 1.137 181 M CB -1.070 31.403 32.600 -0.211 0.000 1.378 181 M HN 0.030 nan 8.290 nan 0.000 0.426 182 A N 1.071 123.875 122.820 -0.026 0.000 1.978 182 A HA -0.192 4.139 4.320 0.018 0.000 0.220 182 A C 1.977 179.582 177.584 0.035 0.000 1.170 182 A CA 1.769 53.807 52.037 0.003 0.000 0.636 182 A CB -0.748 18.214 19.000 -0.064 0.000 0.810 182 A HN 0.472 nan 8.150 nan 0.000 0.448 183 N N -0.655 117.990 118.700 -0.090 0.000 2.142 183 N HA -0.101 4.649 4.740 0.018 0.000 0.186 183 N C 1.294 176.690 175.510 -0.191 0.000 1.023 183 N CA 1.401 54.331 53.050 -0.201 0.000 0.852 183 N CB -0.583 37.670 38.487 -0.390 0.000 0.998 183 N HN 0.506 nan 8.380 nan 0.000 0.424 184 F N 0.131 120.111 119.950 0.050 0.000 2.163 184 F HA -0.076 4.460 4.527 0.015 0.000 0.297 184 F C 2.327 178.171 175.800 0.073 0.000 1.094 184 F CA 0.401 58.437 58.000 0.059 0.000 1.290 184 F CB -1.064 37.974 39.000 0.062 0.000 1.017 184 F HN 0.052 nan 8.300 nan 0.000 0.483 185 Y N 1.019 121.417 120.300 0.163 0.000 2.081 185 Y HA -0.316 4.245 4.550 0.017 0.000 0.280 185 Y C 2.400 178.348 175.900 0.079 0.000 1.163 185 Y CA 1.729 59.885 58.100 0.094 0.000 1.135 185 Y CB -0.737 37.742 38.460 0.033 0.000 0.970 185 Y HN -0.016 nan 8.280 nan 0.000 0.498 186 A N 0.587 123.469 122.820 0.104 0.000 1.902 186 A HA -0.192 4.139 4.320 0.018 0.000 0.217 186 A C 2.276 179.813 177.584 -0.077 0.000 1.181 186 A CA 1.915 53.953 52.037 0.001 0.000 0.623 186 A CB -0.640 18.391 19.000 0.052 0.000 0.818 186 A HN 0.592 nan 8.150 nan 0.000 0.443 187 R N -0.539 119.922 120.500 -0.066 0.000 2.066 187 R HA -0.017 4.334 4.340 0.018 0.000 0.232 187 R C 1.957 178.142 176.300 -0.193 0.000 1.131 187 R CA 1.392 57.406 56.100 -0.143 0.000 0.955 187 R CB -0.379 29.902 30.300 -0.030 0.000 0.851 187 R HN 0.431 nan 8.270 nan 0.000 0.432 188 I N 0.559 121.112 120.570 -0.029 0.000 2.226 188 I HA -0.281 3.900 4.170 0.018 0.000 0.245 188 I C 2.542 178.592 176.117 -0.111 0.000 1.100 188 I CA 1.505 62.815 61.300 0.015 0.000 1.374 188 I CB -1.322 36.687 38.000 0.015 0.000 1.057 188 I HN 0.345 nan 8.210 nan 0.000 0.413 189 H N 0.515 119.374 119.070 -0.353 0.000 2.319 189 H HA -0.287 4.279 4.556 0.018 0.000 0.299 189 H C 2.406 177.615 175.328 -0.198 0.000 1.092 189 H CA 2.572 58.398 56.048 -0.371 0.000 1.302 189 H CB -0.213 29.165 29.762 -0.642 0.000 1.373 189 H HN 0.400 nan 8.280 nan 0.000 0.497 190 H N 0.000 118.920 119.070 -0.250 0.000 2.353 190 H HA -0.128 4.438 4.556 0.018 0.000 0.300 190 H C 2.317 177.505 175.328 -0.234 0.000 1.090 190 H CA 2.144 58.038 56.048 -0.256 0.000 1.327 190 H CB -0.247 29.369 29.762 -0.244 0.000 1.383 190 H HN 0.391 nan 8.280 nan 0.000 0.508 191 H N -0.688 118.274 119.070 -0.179 0.000 2.321 191 H HA -0.096 4.470 4.556 0.017 0.000 0.300 191 H C 2.635 177.823 175.328 -0.232 0.000 1.087 191 H CA 1.510 57.441 56.048 -0.194 0.000 1.319 191 H CB -0.576 29.140 29.762 -0.078 0.000 1.379 191 H HN 0.277 nan 8.280 nan 0.000 0.501 192 V N 0.475 120.327 119.914 -0.104 0.000 2.343 192 V HA -0.193 3.938 4.120 0.018 0.000 0.247 192 V C 2.708 178.682 176.094 -0.201 0.000 1.051 192 V CA 1.841 64.055 62.300 -0.144 0.000 1.036 192 V CB -1.093 30.636 31.823 -0.156 0.000 0.654 192 V HN 0.547 nan 8.190 nan 0.000 0.451 193 G N -0.345 108.266 108.800 -0.314 0.000 2.402 193 G HA2 -0.185 3.786 3.960 0.018 0.000 0.216 193 G HA3 -0.185 3.786 3.960 0.018 0.000 0.216 193 G C 1.666 176.428 174.900 -0.229 0.000 1.162 193 G CA 1.141 46.069 45.100 -0.287 0.000 0.777 193 G HN 0.380 nan 8.290 nan 0.000 0.539 194 V N 1.178 120.912 119.914 -0.299 0.000 2.287 194 V HA -0.182 3.949 4.120 0.018 0.000 0.248 194 V C 2.790 178.815 176.094 -0.115 0.000 1.053 194 V CA 1.681 63.855 62.300 -0.209 0.000 1.027 194 V CB -0.421 31.264 31.823 -0.231 0.000 0.646 194 V HN 0.388 nan 8.190 nan 0.000 0.447 195 I N -0.530 119.977 120.570 -0.105 0.000 2.179 195 I HA -0.233 3.948 4.170 0.018 0.000 0.242 195 I C 2.712 178.799 176.117 -0.050 0.000 1.088 195 I CA 1.579 62.838 61.300 -0.068 0.000 1.357 195 I CB -0.441 37.521 38.000 -0.064 0.000 1.051 195 I HN 0.173 nan 8.210 nan 0.000 0.409 196 R N 0.411 120.873 120.500 -0.064 0.000 2.193 196 R HA -0.094 4.257 4.340 0.018 0.000 0.229 196 R C 2.154 178.432 176.300 -0.036 0.000 1.110 196 R CA 0.906 56.978 56.100 -0.046 0.000 0.988 196 R CB -0.222 30.044 30.300 -0.057 0.000 0.871 196 R HN 0.403 nan 8.270 nan 0.000 0.458 197 R N 0.259 120.732 120.500 -0.045 0.000 2.276 197 R HA 0.089 4.440 4.340 0.018 0.000 0.196 197 R C 0.268 176.560 176.300 -0.012 0.000 0.961 197 R CA 0.040 56.122 56.100 -0.030 0.000 1.024 197 R CB 0.335 30.611 30.300 -0.039 0.000 0.940 197 R HN -0.060 nan 8.270 nan 0.000 0.480 198 V N 3.058 122.969 119.914 -0.004 0.000 2.540 198 V HA -0.050 4.081 4.120 0.018 0.000 0.297 198 V C 0.454 176.562 176.094 0.023 0.000 1.024 198 V CA 0.458 62.773 62.300 0.024 0.000 1.105 198 V CB 0.565 32.418 31.823 0.049 0.000 0.938 198 V HN 0.157 nan 8.190 nan 0.000 0.482 199 K N 4.104 124.513 120.400 0.015 0.000 2.297 199 K HA 0.369 4.700 4.320 0.018 0.000 0.286 199 K C -0.586 175.952 176.600 -0.103 0.000 1.053 199 K CA -0.516 55.755 56.287 -0.027 0.000 0.940 199 K CB 1.276 33.761 32.500 -0.024 0.000 1.019 199 K HN 0.464 nan 8.250 nan 0.000 0.475 200 V N 4.292 124.091 119.914 -0.192 0.000 2.470 200 V HA -0.001 4.129 4.120 0.018 0.000 0.276 200 V C 0.208 175.979 176.094 -0.538 0.000 1.040 200 V CA -0.408 61.569 62.300 -0.538 0.000 1.008 200 V CB 0.224 31.883 31.823 -0.273 0.000 0.990 200 V HN 0.872 nan 8.190 nan 0.000 0.477 201 C N 4.561 123.353 119.300 -0.846 0.000 2.397 201 C HA 0.977 5.448 4.460 0.018 0.000 0.343 201 C C 0.602 175.454 174.990 -0.231 0.000 1.188 201 C CA -0.364 58.452 59.018 -0.337 0.000 1.992 201 C CB 1.086 28.744 27.740 -0.137 0.000 2.358 201 C HN 1.046 nan 8.230 nan 0.000 0.518 202 A N 1.988 124.799 122.820 -0.016 0.000 2.593 202 A HA 0.986 5.317 4.320 0.018 0.000 0.290 202 A C -1.353 176.350 177.584 0.199 0.000 1.126 202 A CA -0.639 51.433 52.037 0.058 0.000 0.695 202 A CB 1.581 20.567 19.000 -0.023 0.000 1.290 202 A HN 0.904 nan 8.150 nan 0.000 0.414 203 K N -1.446 119.071 120.400 0.195 0.000 2.495 203 K HA 0.828 5.159 4.320 0.018 0.000 0.268 203 K C -1.536 175.207 176.600 0.238 0.000 1.008 203 K CA -0.457 56.001 56.287 0.286 0.000 0.882 203 K CB 1.282 33.909 32.500 0.211 0.000 1.443 203 K HN 0.639 nan 8.250 nan 0.000 0.447 204 F N 1.311 121.231 119.950 -0.050 0.000 3.020 204 F HA 0.374 4.912 4.527 0.018 0.000 0.389 204 F C -0.891 174.807 175.800 -0.169 0.000 1.265 204 F CA -0.419 57.504 58.000 -0.128 0.000 1.195 204 F CB 0.769 39.719 39.000 -0.083 0.000 2.250 204 F HN 0.689 nan 8.300 nan 0.000 0.627 205 N N 1.054 119.534 118.700 -0.366 0.000 2.170 205 N HA 0.395 5.146 4.740 0.018 0.000 0.222 205 N C 0.629 175.734 175.510 -0.676 0.000 1.218 205 N CA 0.667 53.221 53.050 -0.827 0.000 0.889 205 N CB 1.099 39.081 38.487 -0.843 0.000 1.083 205 N HN 0.656 nan 8.380 nan 0.000 0.520 206 G N 0.816 109.395 108.800 -0.369 0.000 2.741 206 G HA2 -0.145 3.826 3.960 0.018 0.000 0.222 206 G HA3 -0.145 3.826 3.960 0.018 0.000 0.222 206 G C 1.030 175.801 174.900 -0.216 0.000 1.364 206 G CA -0.081 44.903 45.100 -0.193 0.000 0.866 206 G HN 0.362 nan 8.290 nan 0.000 0.555 207 A N -1.214 121.516 122.820 -0.150 0.000 1.909 207 A HA 0.025 4.356 4.320 0.018 0.000 0.221 207 A C 2.535 180.050 177.584 -0.115 0.000 1.223 207 A CA 4.747 56.714 52.037 -0.116 0.000 0.658 207 A CB -0.785 18.165 19.000 -0.084 0.000 0.831 207 A HN 2.475 nan 8.150 nan 0.000 0.462 208 V N -6.306 113.529 119.914 -0.132 0.000 3.276 208 V HA 0.645 4.776 4.120 0.018 0.000 0.319 208 V C 1.034 177.036 176.094 -0.153 0.000 1.476 208 V CA 0.598 62.829 62.300 -0.115 0.000 1.097 208 V CB -0.460 31.317 31.823 -0.076 0.000 0.988 208 V HN 1.883 nan 8.190 nan 0.000 0.473 209 G N 1.589 110.245 108.800 -0.239 0.000 2.179 209 G HA2 -0.239 3.731 3.960 0.018 0.000 0.220 209 G HA3 -0.239 3.731 3.960 0.018 0.000 0.220 209 G C 0.346 174.979 174.900 -0.445 0.000 0.990 209 G CA 0.362 45.269 45.100 -0.321 0.000 0.646 209 G HN 0.506 nan 8.290 nan 0.000 0.517 210 N N -0.121 118.363 118.700 -0.359 0.000 2.184 210 N HA 0.319 5.070 4.740 0.018 0.000 0.206 210 N C 0.672 176.101 175.510 -0.134 0.000 1.151 210 N CA 0.025 52.934 53.050 -0.234 0.000 0.878 210 N CB -0.025 38.413 38.487 -0.082 0.000 1.014 210 N HN 0.409 nan 8.380 nan 0.000 0.512 211 F N 0.349 120.168 119.950 -0.219 0.000 3.057 211 F HA -0.296 4.242 4.527 0.018 0.000 0.287 211 F C 1.285 177.045 175.800 -0.067 0.000 0.834 211 F CA -0.220 57.576 58.000 -0.340 0.000 1.147 211 F CB -2.547 36.250 39.000 -0.338 0.000 1.245 211 F HN 0.173 nan 8.300 nan 0.000 0.509 212 N N 0.490 119.244 118.700 0.090 0.000 2.037 212 N HA -0.251 4.499 4.740 0.018 0.000 0.196 212 N C 2.070 177.619 175.510 0.066 0.000 1.034 212 N CA 1.688 54.779 53.050 0.067 0.000 0.861 212 N CB -0.210 38.283 38.487 0.011 0.000 1.039 212 N HN 0.540 nan 8.380 nan 0.000 0.427 213 A N 1.549 124.393 122.820 0.040 0.000 1.873 213 A HA -0.152 4.179 4.320 0.018 0.000 0.215 213 A C 1.779 179.276 177.584 -0.146 0.000 1.186 213 A CA 1.448 53.417 52.037 -0.112 0.000 0.616 213 A CB -0.839 17.988 19.000 -0.289 0.000 0.823 213 A HN 0.349 nan 8.150 nan 0.000 0.442 214 H N -0.185 118.709 119.070 -0.294 0.000 2.353 214 H HA -0.085 4.482 4.556 0.018 0.000 0.300 214 H C 1.949 177.214 175.328 -0.105 0.000 1.090 214 H CA 1.655 57.373 56.048 -0.549 0.000 1.327 214 H CB -0.250 28.625 29.762 -1.479 0.000 1.383 214 H HN 0.555 nan 8.280 nan 0.000 0.508 215 K N 0.737 121.228 120.400 0.152 0.000 2.057 215 K HA -0.123 4.208 4.320 0.018 0.000 0.207 215 K C 1.969 178.700 176.600 0.218 0.000 1.049 215 K CA 1.317 57.761 56.287 0.261 0.000 0.931 215 K CB -0.080 32.540 32.500 0.200 0.000 0.714 215 K HN 0.114 nan 8.250 nan 0.000 0.440 216 V N 1.115 121.113 119.914 0.142 0.000 2.358 216 V HA -0.214 3.917 4.120 0.018 0.000 0.246 216 V C 2.412 178.603 176.094 0.162 0.000 1.047 216 V CA 1.955 64.325 62.300 0.118 0.000 1.035 216 V CB -0.612 31.247 31.823 0.060 0.000 0.658 216 V HN 0.491 nan 8.190 nan 0.000 0.452 217 A N -1.348 121.579 122.820 0.178 0.000 1.930 217 A HA -0.037 4.293 4.320 0.018 0.000 0.217 217 A C 1.666 179.554 177.584 0.506 0.000 1.175 217 A CA 1.681 53.894 52.037 0.293 0.000 0.627 217 A CB -0.107 18.992 19.000 0.164 0.000 0.815 217 A HN 0.491 nan 8.150 nan 0.000 0.443 218 S N -1.000 115.012 115.700 0.520 0.000 2.385 218 S HA 0.288 4.768 4.470 0.018 0.000 0.191 218 S C 0.590 175.407 174.600 0.361 0.000 1.196 218 S CA -0.106 58.363 58.200 0.449 0.000 1.178 218 S CB 0.196 63.695 63.200 0.498 0.000 1.258 218 S HN 0.518 nan 8.310 nan 0.000 0.430 219 K N 1.269 121.806 120.400 0.228 0.000 2.283 219 K HA 0.050 4.381 4.320 0.018 0.000 0.202 219 K C 0.190 176.852 176.600 0.104 0.000 1.048 219 K CA 1.103 57.496 56.287 0.177 0.000 0.948 219 K CB -0.009 32.567 32.500 0.126 0.000 0.742 219 K HN 0.321 nan 8.250 nan 0.000 0.458 220 D N 1.173 121.598 120.400 0.043 0.000 2.349 220 D HA 0.024 4.675 4.640 0.018 0.000 0.214 220 D C -0.262 175.968 176.300 -0.116 0.000 1.063 220 D CA 0.297 54.282 54.000 -0.026 0.000 0.847 220 D CB 0.528 41.308 40.800 -0.033 0.000 0.933 220 D HN 0.110 nan 8.370 nan 0.000 0.513 221 T N 1.368 115.808 114.554 -0.191 0.000 2.832 221 T HA 0.013 4.374 4.350 0.018 0.000 0.296 221 T C 0.134 174.550 174.700 -0.473 0.000 0.968 221 T CA -0.282 61.523 62.100 -0.492 0.000 1.107 221 T CB 1.642 69.940 68.868 -0.950 0.000 0.916 221 T HN -0.099 nan 8.240 nan 0.000 0.517 222 D N 2.340 122.505 120.400 -0.391 0.000 2.453 222 D HA 0.064 4.715 4.640 0.018 0.000 0.223 222 D C 0.279 176.376 176.300 -0.340 0.000 1.183 222 D CA -0.490 53.361 54.000 -0.249 0.000 0.933 222 D CB 0.239 40.959 40.800 -0.133 0.000 1.038 222 D HN 0.624 nan 8.370 nan 0.000 0.513 223 W N 2.545 123.684 121.300 -0.270 0.000 2.374 223 W HA -0.159 4.511 4.660 0.018 0.000 0.288 223 W C 2.294 178.535 176.519 -0.462 0.000 1.218 223 W CA 0.064 57.087 57.345 -0.536 0.000 1.245 223 W CB -0.090 28.645 29.460 -1.207 0.000 1.126 223 W HN 0.285 nan 8.180 nan 0.000 0.545 224 V N 1.089 120.967 119.914 -0.060 0.000 2.295 224 V HA -0.340 3.791 4.120 0.018 0.000 0.246 224 V C 2.035 178.302 176.094 0.288 0.000 1.049 224 V CA 2.073 64.522 62.300 0.250 0.000 1.024 224 V CB -0.787 31.156 31.823 0.199 0.000 0.648 224 V HN 0.209 nan 8.190 nan 0.000 0.447 225 N N -0.085 118.693 118.700 0.131 0.000 2.188 225 N HA -0.122 4.629 4.740 0.018 0.000 0.184 225 N C 1.880 177.470 175.510 0.133 0.000 1.018 225 N CA 1.863 54.984 53.050 0.119 0.000 0.858 225 N CB -0.652 37.859 38.487 0.041 0.000 0.989 225 N HN 0.443 nan 8.380 nan 0.000 0.426 226 T N 1.984 116.595 114.554 0.095 0.000 2.777 226 T HA 0.025 4.386 4.350 0.018 0.000 0.266 226 T C 1.891 176.787 174.700 0.327 0.000 1.040 226 T CA 0.467 62.686 62.100 0.198 0.000 1.141 226 T CB 0.045 68.914 68.868 0.002 0.000 0.868 226 T HN 0.073 nan 8.240 nan 0.000 0.444 227 I N 1.598 122.334 120.570 0.277 0.000 2.353 227 I HA -0.006 4.175 4.170 0.018 0.000 0.248 227 I C 2.881 178.929 176.117 -0.116 0.000 1.119 227 I CA 1.046 62.427 61.300 0.134 0.000 1.417 227 I CB -1.797 36.279 38.000 0.127 0.000 1.078 227 I HN 0.289 nan 8.210 nan 0.000 0.421 228 G N 1.066 109.858 108.800 -0.014 0.000 2.442 228 G HA2 -0.270 3.701 3.960 0.018 0.000 0.219 228 G HA3 -0.270 3.701 3.960 0.018 0.000 0.219 228 G C 1.773 176.717 174.900 0.074 0.000 1.141 228 G CA 0.818 45.981 45.100 0.105 0.000 0.763 228 G HN 0.345 nan 8.290 nan 0.000 0.554 229 L N -0.415 120.883 121.223 0.125 0.000 2.027 229 L HA 0.130 4.481 4.340 0.018 0.000 0.206 229 L C 2.449 179.380 176.870 0.102 0.000 1.074 229 L CA 1.661 56.594 54.840 0.156 0.000 0.745 229 L CB -0.643 41.578 42.059 0.270 0.000 0.898 229 L HN 0.209 nan 8.230 nan 0.000 0.433 230 F N -0.080 119.703 119.950 -0.278 0.000 2.095 230 F HA -0.229 4.309 4.527 0.018 0.000 0.298 230 F C 1.961 177.649 175.800 -0.187 0.000 1.104 230 F CA 1.959 59.564 58.000 -0.658 0.000 1.232 230 F CB -0.480 37.742 39.000 -1.296 0.000 0.987 230 F HN 0.073 nan 8.300 nan 0.000 0.475 231 L N -0.162 120.851 121.223 -0.349 0.000 2.156 231 L HA -0.136 4.215 4.340 0.018 0.000 0.208 231 L C 2.420 179.228 176.870 -0.103 0.000 1.095 231 L CA 1.354 56.034 54.840 -0.267 0.000 0.770 231 L CB -0.671 41.269 42.059 -0.200 0.000 0.914 231 L HN 0.100 nan 8.230 nan 0.000 0.439 232 K N 1.139 121.496 120.400 -0.072 0.000 2.007 232 K HA -0.184 4.147 4.320 0.018 0.000 0.206 232 K C 2.110 178.658 176.600 -0.085 0.000 1.047 232 K CA 1.612 57.877 56.287 -0.036 0.000 0.937 232 K CB -0.150 32.353 32.500 0.005 0.000 0.718 232 K HN 0.002 nan 8.250 nan 0.000 0.438 233 K N -0.862 119.478 120.400 -0.100 0.000 2.057 233 K HA -0.144 4.187 4.320 0.018 0.000 0.206 233 K C 1.787 178.139 176.600 -0.413 0.000 1.050 233 K CA 1.475 57.648 56.287 -0.189 0.000 0.935 233 K CB -0.136 32.309 32.500 -0.091 0.000 0.715 233 K HN 0.358 nan 8.250 nan 0.000 0.439 234 H N -2.001 116.812 119.070 -0.428 0.000 2.562 234 H HA 0.057 4.623 4.556 0.018 0.000 0.267 234 H C 0.491 175.144 175.328 -1.124 0.000 0.959 234 H CA 0.822 56.390 56.048 -0.800 0.000 1.204 234 H CB 0.552 29.683 29.762 -1.051 0.000 1.430 234 H HN 0.221 nan 8.280 nan 0.000 0.545 235 F N -0.987 118.862 119.950 -0.169 0.000 2.925 235 F HA 0.132 4.669 4.527 0.018 0.000 0.355 235 F C 0.779 176.519 175.800 -0.100 0.000 1.073 235 F CA -0.392 57.526 58.000 -0.137 0.000 1.127 235 F CB 0.231 39.109 39.000 -0.203 0.000 1.123 235 F HN -0.114 nan 8.300 nan 0.000 0.551 236 N N 1.730 120.435 118.700 0.009 0.000 2.721 236 N HA -0.211 4.540 4.740 0.018 0.000 0.249 236 N C -1.022 174.501 175.510 0.021 0.000 1.072 236 N CA 0.426 53.479 53.050 0.005 0.000 0.710 236 N CB -1.201 37.287 38.487 0.002 0.000 0.993 236 N HN 0.311 nan 8.380 nan 0.000 0.547 237 L N 0.118 121.357 121.223 0.027 0.000 2.325 237 L HA 0.416 4.767 4.340 0.018 0.000 0.278 237 L C 0.842 177.719 176.870 0.012 0.000 1.023 237 L CA -0.837 54.003 54.840 0.001 0.000 0.811 237 L CB 1.548 43.593 42.059 -0.024 0.000 1.249 237 L HN 0.005 nan 8.230 nan 0.000 0.431 238 T N 1.255 115.811 114.554 0.004 0.000 2.930 238 T HA 0.028 4.389 4.350 0.018 0.000 0.306 238 T C -0.596 174.175 174.700 0.119 0.000 1.045 238 T CA 0.339 62.467 62.100 0.046 0.000 1.134 238 T CB 0.144 69.014 68.868 0.003 0.000 0.961 238 T HN 0.211 nan 8.240 nan 0.000 0.545 239 Y N 3.663 123.969 120.300 0.010 0.000 2.353 239 Y HA 0.401 4.962 4.550 0.018 0.000 0.340 239 Y C 0.151 176.078 175.900 0.046 0.000 0.972 239 Y CA -2.230 55.891 58.100 0.035 0.000 1.157 239 Y CB 0.445 38.948 38.460 0.071 0.000 1.157 239 Y HN 0.596 nan 8.280 nan 0.000 0.495 240 S N 6.451 122.238 115.700 0.146 0.000 2.409 240 S HA 0.307 4.788 4.470 0.018 0.000 0.308 240 S C 1.153 175.608 174.600 -0.241 0.000 1.080 240 S CA -0.616 57.564 58.200 -0.034 0.000 1.081 240 S CB -0.035 63.198 63.200 0.055 0.000 1.009 240 S HN 0.771 nan 8.310 nan 0.000 0.502 241 I N 1.540 121.790 120.570 -0.534 0.000 2.226 241 I HA -0.105 4.075 4.170 0.018 0.000 0.245 241 I C 0.213 176.018 176.117 -0.520 0.000 1.100 241 I CA 0.912 61.760 61.300 -0.754 0.000 1.374 241 I CB -0.157 37.464 38.000 -0.632 0.000 1.057 241 I HN 0.602 nan 8.210 nan 0.000 0.413 242 Y N 1.411 121.622 120.300 -0.148 0.000 2.393 242 Y HA 0.304 4.865 4.550 0.018 0.000 0.338 242 Y C 0.392 176.242 175.900 -0.083 0.000 1.029 242 Y CA -0.830 57.214 58.100 -0.093 0.000 1.239 242 Y CB 0.731 39.149 38.460 -0.070 0.000 1.170 242 Y HN 0.235 nan 8.280 nan 0.000 0.515 243 C N 0.011 119.289 119.300 -0.038 0.000 3.312 243 C HA 0.766 5.237 4.460 0.018 0.000 0.332 243 C C 0.436 175.378 174.990 -0.079 0.000 1.340 243 C CA -0.430 58.554 59.018 -0.057 0.000 1.265 243 C CB 1.066 28.755 27.740 -0.084 0.000 1.563 243 C HN 0.851 nan 8.230 nan 0.000 0.471 244 T N -1.209 113.298 114.554 -0.079 0.000 3.405 244 T HA 0.216 4.577 4.350 0.018 0.000 0.282 244 T C 1.139 175.774 174.700 -0.109 0.000 1.198 244 T CA 0.924 62.974 62.100 -0.083 0.000 0.959 244 T CB -0.355 68.478 68.868 -0.057 0.000 2.368 244 T HN 0.983 nan 8.240 nan 0.000 0.519 245 Q N 0.425 120.172 119.800 -0.089 0.000 2.224 245 Q HA 0.037 4.388 4.340 0.018 0.000 0.203 245 Q C 0.736 176.682 176.000 -0.091 0.000 0.970 245 Q CA 0.709 56.456 55.803 -0.093 0.000 0.865 245 Q CB -0.538 28.163 28.738 -0.061 0.000 0.922 245 Q HN 0.745 nan 8.270 nan 0.000 0.445 246 I N -1.686 118.829 120.570 -0.092 0.000 2.525 246 I HA 0.353 4.534 4.170 0.018 0.000 0.301 246 I C -0.254 175.764 176.117 -0.165 0.000 0.992 246 I CA -1.272 59.957 61.300 -0.117 0.000 1.162 246 I CB 1.397 39.318 38.000 -0.131 0.000 1.332 246 I HN -0.129 nan 8.210 nan 0.000 0.458 247 Q N 3.406 123.105 119.800 -0.169 0.000 2.364 247 Q HA -0.023 4.328 4.340 0.018 0.000 0.267 247 Q C 0.312 176.073 176.000 -0.398 0.000 0.999 247 Q CA 0.447 56.159 55.803 -0.152 0.000 0.886 247 Q CB 1.455 30.189 28.738 -0.008 0.000 1.243 247 Q HN 0.957 nan 8.270 nan 0.000 0.415 248 D N 1.795 122.059 120.400 -0.226 0.000 2.310 248 D HA -0.191 4.460 4.640 0.018 0.000 0.212 248 D C -0.091 176.045 176.300 -0.273 0.000 0.965 248 D CA 1.589 55.444 54.000 -0.241 0.000 0.879 248 D CB -0.179 40.581 40.800 -0.068 0.000 0.921 248 D HN 0.887 nan 8.370 nan 0.000 0.510 249 H N -2.254 116.808 119.070 -0.014 0.000 3.642 249 H HA -0.148 4.418 4.556 0.018 0.000 0.185 249 H C 0.281 175.501 175.328 -0.179 0.000 0.992 249 H CA 0.683 56.640 56.048 -0.152 0.000 1.216 249 H CB -1.787 27.869 29.762 -0.178 0.000 1.055 249 H HN 0.104 nan 8.280 nan 0.000 0.351 250 D N 0.482 120.900 120.400 0.031 0.000 2.182 250 D HA -0.152 4.499 4.640 0.018 0.000 0.201 250 D C 1.988 178.293 176.300 0.009 0.000 0.986 250 D CA 1.854 55.868 54.000 0.023 0.000 0.847 250 D CB -0.395 40.433 40.800 0.047 0.000 0.942 250 D HN 0.781 nan 8.370 nan 0.000 0.467 251 Y N 0.269 120.585 120.300 0.026 0.000 2.293 251 Y HA -0.038 4.522 4.550 0.018 0.000 0.291 251 Y C 2.089 177.991 175.900 0.003 0.000 1.137 251 Y CA 0.698 58.807 58.100 0.015 0.000 1.202 251 Y CB -0.797 37.676 38.460 0.021 0.000 0.990 251 Y HN -0.078 nan 8.280 nan 0.000 0.537 252 I N 0.181 120.211 120.570 -0.900 0.000 2.179 252 I HA -0.308 3.873 4.170 0.018 0.000 0.242 252 I C 2.389 178.353 176.117 -0.255 0.000 1.088 252 I CA 1.356 62.287 61.300 -0.616 0.000 1.357 252 I CB -0.764 36.847 38.000 -0.650 0.000 1.051 252 I HN 0.379 nan 8.210 nan 0.000 0.409 253 C N 0.572 119.771 119.300 -0.168 0.000 2.413 253 C HA -0.143 4.328 4.460 0.018 0.000 0.277 253 C C 2.678 177.632 174.990 -0.059 0.000 1.265 253 C CA 0.735 59.718 59.018 -0.059 0.000 1.752 253 C CB -1.100 26.630 27.740 -0.016 0.000 1.998 253 C HN 0.492 nan 8.230 nan 0.000 0.489 254 E N 0.535 120.706 120.200 -0.049 0.000 2.047 254 E HA -0.156 4.205 4.350 0.018 0.000 0.191 254 E C 2.132 178.694 176.600 -0.064 0.000 0.987 254 E CA 1.035 57.417 56.400 -0.029 0.000 0.799 254 E CB -0.193 29.517 29.700 0.018 0.000 0.752 254 E HN 0.634 nan 8.360 nan 0.000 0.449 255 L N 0.284 121.465 121.223 -0.071 0.000 2.027 255 L HA -0.222 4.129 4.340 0.018 0.000 0.206 255 L C 2.712 179.435 176.870 -0.245 0.000 1.074 255 L CA 0.879 55.657 54.840 -0.103 0.000 0.745 255 L CB -0.363 41.666 42.059 -0.049 0.000 0.898 255 L HN 0.290 nan 8.230 nan 0.000 0.433 256 C N -0.215 118.906 119.300 -0.300 0.000 2.413 256 C HA -0.171 4.300 4.460 0.018 0.000 0.276 256 C C 2.422 177.067 174.990 -0.575 0.000 1.248 256 C CA 0.552 59.189 59.018 -0.634 0.000 1.742 256 C CB -0.862 26.749 27.740 -0.214 0.000 2.017 256 C HN 0.551 nan 8.230 nan 0.000 0.481 257 D N 0.564 120.817 120.400 -0.245 0.000 2.117 257 D HA -0.056 4.595 4.640 0.018 0.000 0.197 257 D C 2.302 178.502 176.300 -0.168 0.000 0.987 257 D CA 1.794 55.707 54.000 -0.145 0.000 0.829 257 D CB -0.836 39.924 40.800 -0.066 0.000 0.961 257 D HN 0.561 nan 8.370 nan 0.000 0.460 258 G N 0.810 109.506 108.800 -0.173 0.000 2.433 258 G HA2 -0.217 3.754 3.960 0.018 0.000 0.216 258 G HA3 -0.217 3.754 3.960 0.018 0.000 0.216 258 G C 1.799 176.575 174.900 -0.207 0.000 1.186 258 G CA 0.457 45.468 45.100 -0.149 0.000 0.779 258 G HN 0.257 nan 8.290 nan 0.000 0.543 259 L N 0.861 121.916 121.223 -0.280 0.000 2.042 259 L HA -0.108 4.243 4.340 0.018 0.000 0.210 259 L C 3.413 180.220 176.870 -0.105 0.000 1.076 259 L CA 1.124 55.832 54.840 -0.219 0.000 0.749 259 L CB -0.382 41.462 42.059 -0.357 0.000 0.893 259 L HN 0.311 nan 8.230 nan 0.000 0.432 260 A N -0.022 122.691 122.820 -0.178 0.000 1.933 260 A HA -0.199 4.131 4.320 0.018 0.000 0.218 260 A C 2.397 179.957 177.584 -0.041 0.000 1.175 260 A CA 1.482 53.562 52.037 0.073 0.000 0.628 260 A CB -0.439 18.625 19.000 0.107 0.000 0.814 260 A HN 0.342 nan 8.150 nan 0.000 0.444 261 R N -0.582 119.818 120.500 -0.167 0.000 2.092 261 R HA -0.035 4.316 4.340 0.018 0.000 0.231 261 R C 2.512 178.472 176.300 -0.565 0.000 1.119 261 R CA 1.076 56.999 56.100 -0.295 0.000 0.970 261 R CB -0.480 29.644 30.300 -0.293 0.000 0.864 261 R HN 0.508 nan 8.270 nan 0.000 0.440 262 A N 1.931 124.382 122.820 -0.615 0.000 1.883 262 A HA -0.230 4.100 4.320 0.018 0.000 0.217 262 A C 1.751 179.280 177.584 -0.093 0.000 1.186 262 A CA 1.775 53.586 52.037 -0.377 0.000 0.624 262 A CB -0.542 18.362 19.000 -0.160 0.000 0.822 262 A HN 0.255 nan 8.150 nan 0.000 0.444 263 N N 0.188 118.889 118.700 0.001 0.000 2.104 263 N HA -0.104 4.647 4.740 0.018 0.000 0.190 263 N C 1.815 177.330 175.510 0.008 0.000 1.024 263 N CA 1.501 54.599 53.050 0.080 0.000 0.853 263 N CB -0.910 37.665 38.487 0.148 0.000 1.008 263 N HN 0.479 nan 8.380 nan 0.000 0.424 264 G N -0.024 108.768 108.800 -0.013 0.000 2.446 264 G HA2 -0.255 3.716 3.960 0.018 0.000 0.217 264 G HA3 -0.255 3.716 3.960 0.018 0.000 0.217 264 G C 1.579 176.508 174.900 0.048 0.000 1.168 264 G CA 1.589 46.689 45.100 0.000 0.000 0.771 264 G HN 0.286 nan 8.290 nan 0.000 0.551 265 T N 1.436 116.044 114.554 0.090 0.000 2.720 265 T HA -0.063 4.298 4.350 0.018 0.000 0.268 265 T C 2.413 177.185 174.700 0.120 0.000 1.037 265 T CA 1.061 63.281 62.100 0.201 0.000 1.144 265 T CB -0.222 68.835 68.868 0.316 0.000 0.864 265 T HN 0.164 nan 8.240 nan 0.000 0.444 266 L N 0.021 121.272 121.223 0.047 0.000 2.141 266 L HA 0.006 4.357 4.340 0.018 0.000 0.209 266 L C 2.398 179.248 176.870 -0.033 0.000 1.094 266 L CA 0.974 55.808 54.840 -0.010 0.000 0.763 266 L CB -0.563 41.513 42.059 0.029 0.000 0.908 266 L HN 0.266 nan 8.230 nan 0.000 0.437 267 I N -0.103 120.446 120.570 -0.036 0.000 2.252 267 I HA -0.293 3.888 4.170 0.018 0.000 0.245 267 I C 2.265 178.362 176.117 -0.033 0.000 1.102 267 I CA 1.296 62.553 61.300 -0.073 0.000 1.385 267 I CB -0.278 37.624 38.000 -0.163 0.000 1.064 267 I HN 0.257 nan 8.210 nan 0.000 0.414 268 D N 0.948 121.360 120.400 0.019 0.000 2.104 268 D HA -0.226 4.425 4.640 0.018 0.000 0.194 268 D C 2.051 178.338 176.300 -0.022 0.000 0.994 268 D CA 1.320 55.377 54.000 0.095 0.000 0.830 268 D CB -0.122 40.838 40.800 0.267 0.000 0.959 268 D HN 0.149 nan 8.370 nan 0.000 0.452 269 L N 0.317 121.322 121.223 -0.363 0.000 1.990 269 L HA -0.192 4.159 4.340 0.018 0.000 0.213 269 L C 2.436 179.130 176.870 -0.294 0.000 1.072 269 L CA 1.837 56.183 54.840 -0.824 0.000 0.755 269 L CB -0.994 40.535 42.059 -0.882 0.000 0.889 269 L HN 0.211 nan 8.230 nan 0.000 0.432 270 C N -1.515 117.729 119.300 -0.095 0.000 2.413 270 C HA -0.143 4.328 4.460 0.018 0.000 0.276 270 C C 2.735 177.735 174.990 0.017 0.000 1.248 270 C CA 1.010 60.068 59.018 0.066 0.000 1.742 270 C CB -0.938 26.892 27.740 0.150 0.000 2.017 270 C HN 0.537 nan 8.230 nan 0.000 0.481 271 V N 0.711 120.610 119.914 -0.025 0.000 2.453 271 V HA -0.142 3.989 4.120 0.018 0.000 0.247 271 V C 2.060 178.150 176.094 -0.007 0.000 1.048 271 V CA 2.078 64.356 62.300 -0.036 0.000 1.049 271 V CB -0.676 31.099 31.823 -0.081 0.000 0.672 271 V HN 0.428 nan 8.190 nan 0.000 0.457 272 D N 0.217 120.586 120.400 -0.051 0.000 2.097 272 D HA -0.125 4.526 4.640 0.018 0.000 0.195 272 D C 2.117 178.295 176.300 -0.204 0.000 0.989 272 D CA 1.130 55.040 54.000 -0.149 0.000 0.827 272 D CB -0.183 40.648 40.800 0.052 0.000 0.966 272 D HN 0.207 nan 8.370 nan 0.000 0.456 273 I N -0.286 120.239 120.570 -0.075 0.000 2.208 273 I HA -0.231 3.950 4.170 0.018 0.000 0.245 273 I C 2.319 178.368 176.117 -0.113 0.000 1.097 273 I CA 0.773 62.003 61.300 -0.115 0.000 1.363 273 I CB -1.222 36.367 38.000 -0.686 0.000 1.051 273 I HN 0.244 nan 8.210 nan 0.000 0.413 274 W N 1.610 122.750 121.300 -0.266 0.000 2.321 274 W HA -0.242 4.433 4.660 0.024 0.000 0.306 274 W C 2.484 178.938 176.519 -0.110 0.000 1.217 274 W CA 1.568 58.834 57.345 -0.132 0.000 1.257 274 W CB -0.234 29.188 29.460 -0.062 0.000 1.145 274 W HN 0.020 nan 8.180 nan 0.000 0.509 275 L N -1.132 120.225 121.223 0.223 0.000 2.109 275 L HA -0.234 4.117 4.340 0.018 0.000 0.207 275 L C 2.254 179.078 176.870 -0.077 0.000 1.086 275 L CA 0.958 55.843 54.840 0.075 0.000 0.760 275 L CB -1.115 40.928 42.059 -0.026 0.000 0.910 275 L HN 0.003 nan 8.230 nan 0.000 0.437 276 Y N 0.118 120.431 120.300 0.020 0.000 2.181 276 Y HA -0.223 4.331 4.550 0.007 0.000 0.288 276 Y C 2.440 178.270 175.900 -0.117 0.000 1.146 276 Y CA 1.081 59.157 58.100 -0.041 0.000 1.164 276 Y CB -0.627 37.809 38.460 -0.039 0.000 0.982 276 Y HN 0.068 nan 8.280 nan 0.000 0.515 277 I N -1.388 119.177 120.570 -0.008 0.000 2.252 277 I HA -0.306 3.875 4.170 0.018 0.000 0.245 277 I C 2.642 178.649 176.117 -0.184 0.000 1.102 277 I CA 1.592 62.819 61.300 -0.122 0.000 1.385 277 I CB -0.589 37.308 38.000 -0.172 0.000 1.064 277 I HN 0.121 nan 8.210 nan 0.000 0.414 278 S N 1.110 116.650 115.700 -0.267 0.000 2.383 278 S HA -0.238 4.243 4.470 0.018 0.000 0.229 278 S C 1.689 176.215 174.600 -0.123 0.000 1.030 278 S CA 2.000 60.031 58.200 -0.282 0.000 1.002 278 S CB -0.380 62.637 63.200 -0.305 0.000 0.829 278 S HN 0.427 nan 8.310 nan 0.000 0.467 279 N N 1.405 120.071 118.700 -0.057 0.000 2.322 279 N HA 0.118 4.869 4.740 0.018 0.000 0.194 279 N C -0.271 175.229 175.510 -0.017 0.000 1.126 279 N CA 0.167 53.211 53.050 -0.011 0.000 0.845 279 N CB -0.343 38.167 38.487 0.038 0.000 0.976 279 N HN 0.323 nan 8.380 nan 0.000 0.475 280 N N -0.163 118.508 118.700 -0.047 0.000 2.741 280 N HA -0.189 4.562 4.740 0.018 0.000 0.250 280 N C 0.123 175.594 175.510 -0.066 0.000 1.115 280 N CA 0.606 53.622 53.050 -0.057 0.000 0.724 280 N CB -1.404 37.057 38.487 -0.043 0.000 1.090 280 N HN 0.405 nan 8.380 nan 0.000 0.558 281 L N -0.940 120.241 121.223 -0.068 0.000 2.513 281 L HA 0.244 4.594 4.340 0.018 0.000 0.222 281 L C 0.848 177.568 176.870 -0.251 0.000 1.096 281 L CA 0.662 55.425 54.840 -0.128 0.000 0.857 281 L CB 0.170 42.175 42.059 -0.090 0.000 1.026 281 L HN 0.070 nan 8.230 nan 0.000 0.469 282 L N 0.435 121.528 121.223 -0.216 0.000 2.354 282 L HA 0.448 4.799 4.340 0.018 0.000 0.269 282 L C -0.657 176.121 176.870 -0.153 0.000 1.005 282 L CA -0.701 53.978 54.840 -0.270 0.000 0.819 282 L CB 2.208 44.092 42.059 -0.292 0.000 1.311 282 L HN 0.015 nan 8.230 nan 0.000 0.423 283 K N 2.085 122.407 120.400 -0.130 0.000 2.340 283 K HA 0.778 5.109 4.320 0.018 0.000 0.244 283 K C -1.418 175.165 176.600 -0.029 0.000 0.973 283 K CA -0.876 55.369 56.287 -0.070 0.000 0.828 283 K CB 2.276 34.740 32.500 -0.061 0.000 1.226 283 K HN 0.372 nan 8.250 nan 0.000 0.437 284 L N 1.996 123.218 121.223 -0.002 0.000 2.307 284 L HA 0.367 4.718 4.340 0.018 0.000 0.284 284 L C -0.475 176.409 176.870 0.023 0.000 1.023 284 L CA -1.304 53.557 54.840 0.036 0.000 0.810 284 L CB 1.509 43.603 42.059 0.058 0.000 1.231 284 L HN 0.508 nan 8.230 nan 0.000 0.423 285 K N 1.963 122.384 120.400 0.034 0.000 2.453 285 K HA 0.135 4.466 4.320 0.018 0.000 0.280 285 K C -0.071 176.541 176.600 0.019 0.000 1.045 285 K CA 0.040 56.341 56.287 0.023 0.000 1.059 285 K CB 0.393 32.912 32.500 0.032 0.000 0.901 285 K HN 0.226 nan 8.250 nan 0.000 0.475 293 S N 0.691 116.412 115.700 0.036 0.000 2.489 293 S HA 0.516 4.997 4.470 0.018 0.000 0.291 293 S C 1.538 176.156 174.600 0.029 0.000 1.151 293 S CA 0.766 58.984 58.200 0.031 0.000 1.082 293 S CB 1.641 64.857 63.200 0.027 0.000 1.019 293 S HN 1.213 nan 8.310 nan 0.000 0.492 294 S N 2.682 118.398 115.700 0.026 0.000 2.515 294 S HA -0.042 4.439 4.470 0.018 0.000 0.231 294 S C 1.373 175.983 174.600 0.017 0.000 0.987 294 S CA 1.044 59.257 58.200 0.022 0.000 0.936 294 S CB -0.585 62.628 63.200 0.022 0.000 0.766 294 S HN 0.936 nan 8.310 nan 0.000 0.528 295 T N -2.289 112.274 114.554 0.015 0.000 2.954 295 T HA 0.451 4.812 4.350 0.018 0.000 0.252 295 T C 0.289 174.990 174.700 0.002 0.000 0.983 295 T CA -0.398 61.707 62.100 0.008 0.000 0.941 295 T CB -0.194 68.679 68.868 0.008 0.000 1.141 295 T HN 0.273 nan 8.240 nan 0.000 0.500 296 M N 2.277 121.880 119.600 0.006 0.000 2.078 296 M HA 0.416 4.907 4.480 0.018 0.000 0.320 296 M C -2.249 174.056 176.300 0.008 0.000 0.969 296 M CA -2.338 52.960 55.300 -0.004 0.000 0.929 296 M CB 2.429 35.029 32.600 -0.000 0.000 1.504 296 M HN -0.153 nan 8.290 nan 0.000 0.419 297 P HA -0.124 nan 4.420 nan 0.000 0.218 297 P C 0.414 177.819 177.300 0.174 0.000 1.148 297 P CA 1.512 64.630 63.100 0.030 0.000 0.822 297 P CB 0.070 31.736 31.700 -0.058 0.000 0.784 298 H N -2.409 116.661 119.070 -0.000 0.000 2.549 298 H HA 0.196 4.761 4.556 0.015 0.000 0.279 298 H C 0.671 175.996 175.328 -0.005 0.000 1.018 298 H CA -0.529 55.518 56.048 -0.002 0.000 1.175 298 H CB 0.429 30.189 29.762 -0.004 0.000 1.485 298 H HN 0.036 nan 8.280 nan 0.000 0.543 299 K N 2.235 122.697 120.400 0.104 0.000 2.349 299 K HA 0.218 4.548 4.320 0.018 0.000 0.288 299 K C -1.007 175.615 176.600 0.038 0.000 1.058 299 K CA -0.193 56.124 56.287 0.051 0.000 0.953 299 K CB 0.692 33.209 32.500 0.028 0.000 0.997 299 K HN -0.043 nan 8.250 nan 0.000 0.477 300 V N 4.477 124.403 119.914 0.020 0.000 2.444 300 V HA 0.255 4.386 4.120 0.018 0.000 0.294 300 V C -0.632 175.466 176.094 0.006 0.000 1.022 300 V CA -1.041 61.270 62.300 0.018 0.000 0.850 300 V CB 1.577 33.409 31.823 0.015 0.000 0.992 300 V HN 0.835 nan 8.190 nan 0.000 0.426 301 N N 5.250 123.963 118.700 0.021 0.000 2.417 301 N HA 0.498 5.249 4.740 0.018 0.000 0.300 301 N C -2.452 173.097 175.510 0.064 0.000 1.102 301 N CA -1.560 51.500 53.050 0.016 0.000 0.886 301 N CB 1.804 40.311 38.487 0.033 0.000 1.203 301 N HN 0.447 nan 8.380 nan 0.000 0.496 302 P HA 0.055 nan 4.420 nan 0.000 0.228 302 P C 0.641 178.112 177.300 0.285 0.000 1.748 302 P CA 0.074 63.324 63.100 0.250 0.000 0.909 302 P CB -0.654 31.192 31.700 0.242 0.000 1.882 303 I N -3.049 117.623 120.570 0.170 0.000 2.614 303 I HA -0.131 4.050 4.170 0.018 0.000 0.258 303 I C 1.150 177.326 176.117 0.098 0.000 1.189 303 I CA 1.162 62.550 61.300 0.146 0.000 1.462 303 I CB -0.540 37.523 38.000 0.105 0.000 1.092 303 I HN -0.152 nan 8.210 nan 0.000 0.442 304 D N 1.629 122.038 120.400 0.015 0.000 2.123 304 D HA -0.119 4.532 4.640 0.018 0.000 0.200 304 D C 2.048 178.246 176.300 -0.170 0.000 0.976 304 D CA 1.458 55.377 54.000 -0.136 0.000 0.831 304 D CB -0.332 40.287 40.800 -0.302 0.000 0.974 304 D HN 0.442 nan 8.370 nan 0.000 0.469 305 F N 1.878 121.891 119.950 0.105 0.000 2.171 305 F HA -0.094 4.447 4.527 0.023 0.000 0.300 305 F C 2.469 178.339 175.800 0.117 0.000 1.090 305 F CA 0.915 58.984 58.000 0.116 0.000 1.293 305 F CB -0.499 38.599 39.000 0.163 0.000 1.013 305 F HN -0.046 nan 8.300 nan 0.000 0.486 306 E N -0.154 120.234 120.200 0.313 0.000 2.072 306 E HA -0.224 4.137 4.350 0.018 0.000 0.191 306 E C 1.852 178.526 176.600 0.124 0.000 0.985 306 E CA 1.248 57.780 56.400 0.221 0.000 0.801 306 E CB -0.371 29.486 29.700 0.262 0.000 0.750 306 E HN 0.436 nan 8.360 nan 0.000 0.452 307 N N 0.737 119.492 118.700 0.093 0.000 2.142 307 N HA -0.151 4.600 4.740 0.018 0.000 0.186 307 N C 1.783 177.293 175.510 0.000 0.000 1.023 307 N CA 1.410 54.485 53.050 0.042 0.000 0.852 307 N CB -0.041 38.459 38.487 0.021 0.000 0.998 307 N HN 0.118 nan 8.380 nan 0.000 0.424 308 A N 0.679 123.500 122.820 0.002 0.000 1.883 308 A HA -0.231 4.100 4.320 0.018 0.000 0.217 308 A C 2.121 179.712 177.584 0.013 0.000 1.186 308 A CA 1.833 53.870 52.037 -0.000 0.000 0.624 308 A CB -0.999 18.014 19.000 0.022 0.000 0.822 308 A HN 0.650 nan 8.150 nan 0.000 0.444 309 E N -0.479 119.748 120.200 0.045 0.000 2.058 309 E HA -0.137 4.224 4.350 0.018 0.000 0.194 309 E C 2.096 178.725 176.600 0.049 0.000 0.997 309 E CA 1.285 57.694 56.400 0.015 0.000 0.801 309 E CB -0.560 29.169 29.700 0.048 0.000 0.746 309 E HN 0.474 nan 8.360 nan 0.000 0.450 310 G N 0.509 109.362 108.800 0.088 0.000 2.491 310 G HA2 -0.340 3.631 3.960 0.018 0.000 0.218 310 G HA3 -0.340 3.631 3.960 0.018 0.000 0.218 310 G C 1.328 176.250 174.900 0.037 0.000 1.180 310 G CA 1.256 46.414 45.100 0.097 0.000 0.774 310 G HN 0.327 nan 8.290 nan 0.000 0.562 311 N N -0.081 118.613 118.700 -0.009 0.000 2.331 311 N HA 0.072 4.823 4.740 0.018 0.000 0.180 311 N C 2.177 177.648 175.510 -0.065 0.000 1.019 311 N CA 0.329 53.363 53.050 -0.027 0.000 0.881 311 N CB -0.101 38.367 38.487 -0.032 0.000 0.972 311 N HN 0.274 nan 8.380 nan 0.000 0.435 312 L N 0.163 121.337 121.223 -0.082 0.000 2.046 312 L HA -0.182 4.169 4.340 0.018 0.000 0.208 312 L C 2.074 178.849 176.870 -0.159 0.000 1.077 312 L CA 1.029 55.802 54.840 -0.112 0.000 0.747 312 L CB -0.502 41.481 42.059 -0.126 0.000 0.896 312 L HN 0.391 nan 8.230 nan 0.000 0.432 313 H N -0.084 118.944 119.070 -0.070 0.000 2.353 313 H HA -0.113 4.453 4.556 0.017 0.000 0.300 313 H C 2.393 177.621 175.328 -0.166 0.000 1.090 313 H CA 1.744 57.733 56.048 -0.098 0.000 1.327 313 H CB -0.130 29.575 29.762 -0.095 0.000 1.383 313 H HN 0.347 nan 8.280 nan 0.000 0.508 314 I N 0.651 121.156 120.570 -0.108 0.000 2.142 314 I HA -0.231 3.950 4.170 0.018 0.000 0.240 314 I C 2.912 178.853 176.117 -0.294 0.000 1.078 314 I CA 1.014 62.128 61.300 -0.310 0.000 1.343 314 I CB -0.434 37.201 38.000 -0.609 0.000 1.046 314 I HN 0.126 nan 8.210 nan 0.000 0.405 315 A N 1.227 123.881 122.820 -0.277 0.000 1.892 315 A HA -0.274 4.056 4.320 0.018 0.000 0.218 315 A C 2.058 179.315 177.584 -0.545 0.000 1.188 315 A CA 2.454 54.244 52.037 -0.412 0.000 0.631 315 A CB -0.862 17.922 19.000 -0.360 0.000 0.822 315 A HN 0.443 nan 8.150 nan 0.000 0.447 316 N N 0.175 118.739 118.700 -0.227 0.000 2.244 316 N HA -0.040 4.711 4.740 0.018 0.000 0.183 316 N C 1.786 177.236 175.510 -0.100 0.000 1.016 316 N CA 1.368 54.386 53.050 -0.052 0.000 0.866 316 N CB -0.590 37.923 38.487 0.042 0.000 0.980 316 N HN 0.500 nan 8.380 nan 0.000 0.430 317 A N 0.387 123.099 122.820 -0.179 0.000 1.883 317 A HA -0.134 4.197 4.320 0.018 0.000 0.217 317 A C 2.026 179.379 177.584 -0.386 0.000 1.186 317 A CA 1.141 53.019 52.037 -0.266 0.000 0.624 317 A CB -1.042 17.757 19.000 -0.335 0.000 0.822 317 A HN 0.220 nan 8.150 nan 0.000 0.444 318 F N -1.213 118.430 119.950 -0.513 0.000 2.095 318 F HA -0.177 4.361 4.527 0.017 0.000 0.298 318 F C 2.167 177.435 175.800 -0.886 0.000 1.104 318 F CA 1.616 59.144 58.000 -0.787 0.000 1.232 318 F CB -0.531 37.984 39.000 -0.808 0.000 0.987 318 F HN 0.218 nan 8.300 nan 0.000 0.475 319 F N 0.673 120.454 119.950 -0.282 0.000 2.134 319 F HA -0.172 4.366 4.527 0.017 0.000 0.299 319 F C 2.212 177.938 175.800 -0.122 0.000 1.097 319 F CA 1.125 59.040 58.000 -0.143 0.000 1.264 319 F CB -1.282 37.709 39.000 -0.014 0.000 1.001 319 F HN -0.087 nan 8.300 nan 0.000 0.479 320 K N -0.112 120.313 120.400 0.042 0.000 2.097 320 K HA -0.176 4.155 4.320 0.018 0.000 0.206 320 K C 2.039 178.609 176.600 -0.051 0.000 1.049 320 K CA 1.240 57.525 56.287 -0.003 0.000 0.933 320 K CB -0.687 31.792 32.500 -0.035 0.000 0.717 320 K HN 0.170 nan 8.250 nan 0.000 0.442 321 L N 0.890 122.012 121.223 -0.169 0.000 1.989 321 L HA -0.194 4.157 4.340 0.018 0.000 0.211 321 L C 1.937 178.811 176.870 0.007 0.000 1.071 321 L CA 1.810 56.554 54.840 -0.160 0.000 0.749 321 L CB -0.594 41.276 42.059 -0.315 0.000 0.890 321 L HN -0.021 nan 8.230 nan 0.000 0.431 322 F N 0.166 120.142 119.950 0.042 0.000 2.069 322 F HA -0.174 4.364 4.527 0.018 0.000 0.298 322 F C 2.718 178.511 175.800 -0.010 0.000 1.113 322 F CA 1.503 59.511 58.000 0.013 0.000 1.214 322 F CB -1.687 37.339 39.000 0.043 0.000 0.978 322 F HN 0.096 nan 8.300 nan 0.000 0.474 323 S N -1.045 114.770 115.700 0.192 0.000 2.515 323 S HA -0.109 4.372 4.470 0.018 0.000 0.231 323 S C 2.203 176.838 174.600 0.059 0.000 0.987 323 S CA 0.940 59.198 58.200 0.096 0.000 0.936 323 S CB -0.302 62.938 63.200 0.066 0.000 0.766 323 S HN 0.390 nan 8.310 nan 0.000 0.528 324 S N 0.983 116.714 115.700 0.053 0.000 2.427 324 S HA 0.088 4.569 4.470 0.018 0.000 0.224 324 S C 1.723 176.341 174.600 0.031 0.000 1.047 324 S CA 0.413 58.629 58.200 0.027 0.000 0.953 324 S CB 0.027 63.229 63.200 0.004 0.000 0.824 324 S HN 0.235 nan 8.310 nan 0.000 0.502 325 K N 1.020 121.448 120.400 0.047 0.000 2.313 325 K HA 0.326 4.657 4.320 0.018 0.000 0.197 325 K C 2.048 178.675 176.600 0.045 0.000 1.061 325 K CA 0.237 56.548 56.287 0.040 0.000 0.980 325 K CB -0.702 31.821 32.500 0.039 0.000 0.888 325 K HN 0.353 nan 8.250 nan 0.000 0.502 326 L N 1.618 122.871 121.223 0.051 0.000 2.079 326 L HA -0.122 4.229 4.340 0.018 0.000 0.210 326 L C -0.710 176.224 176.870 0.107 0.000 1.081 326 L CA 1.259 56.118 54.840 0.032 0.000 0.752 326 L CB -1.476 40.542 42.059 -0.067 0.000 0.896 326 L HN 0.059 nan 8.230 nan 0.000 0.433 327 P HA -0.060 nan 4.420 nan 0.000 0.230 327 P C 0.339 177.665 177.300 0.044 0.000 1.158 327 P CA 1.017 64.150 63.100 0.056 0.000 0.769 327 P CB -0.274 31.446 31.700 0.034 0.000 0.807 328 T N -2.640 111.941 114.554 0.045 0.000 2.797 328 T HA 0.649 5.010 4.350 0.018 0.000 0.279 328 T C -0.245 174.477 174.700 0.036 0.000 0.991 328 T CA -0.653 61.465 62.100 0.030 0.000 0.979 328 T CB 1.651 70.531 68.868 0.020 0.000 0.943 328 T HN 0.015 nan 8.240 nan 0.000 0.444 329 S N 2.544 118.259 115.700 0.024 0.000 2.588 329 S HA 0.654 5.135 4.470 0.018 0.000 0.275 329 S C -0.863 173.743 174.600 0.010 0.000 1.130 329 S CA -1.336 56.877 58.200 0.022 0.000 0.855 329 S CB 1.508 64.722 63.200 0.023 0.000 1.116 329 S HN 0.823 nan 8.310 nan 0.000 0.472 330 R N 1.546 122.050 120.500 0.007 0.000 2.221 330 R HA 0.612 4.963 4.340 0.018 0.000 0.327 330 R C 0.193 176.492 176.300 -0.000 0.000 1.033 330 R CA -0.323 55.779 56.100 0.003 0.000 0.887 330 R CB 0.115 30.417 30.300 0.003 0.000 1.057 330 R HN 0.756 nan 8.270 nan 0.000 0.455 331 L N 1.256 122.477 121.223 -0.002 0.000 6.706 331 L HA -0.445 3.905 4.340 0.018 0.000 0.053 331 L C 0.918 177.781 176.870 -0.010 0.000 1.950 331 L CA 0.967 55.804 54.840 -0.005 0.000 1.620 331 L CB -0.923 41.133 42.059 -0.005 0.000 2.781 331 L HN 0.545 nan 8.230 nan 0.000 1.068 332 Q N 1.001 120.793 119.800 -0.014 0.000 2.403 332 Q HA 0.179 4.530 4.340 0.018 0.000 0.203 332 Q C -0.420 175.566 176.000 -0.024 0.000 0.932 332 Q CA 0.897 56.686 55.803 -0.023 0.000 0.945 332 Q CB 0.304 29.025 28.738 -0.028 0.000 1.045 332 Q HN 0.467 nan 8.270 nan 0.000 0.511 333 R N -2.049 118.443 120.500 -0.013 0.000 4.476 333 R HA 0.154 4.505 4.340 0.018 0.000 0.257 333 R C -2.200 174.102 176.300 0.002 0.000 0.946 333 R CA -0.531 55.566 56.100 -0.005 0.000 1.058 333 R CB -0.782 29.514 30.300 -0.007 0.000 1.306 333 R HN 0.015 nan 8.270 nan 0.000 0.603 334 D N 1.157 121.562 120.400 0.010 0.000 2.299 334 D HA 0.409 5.060 4.640 0.018 0.000 0.243 334 D C 0.048 176.356 176.300 0.014 0.000 0.982 334 D CA -1.087 52.919 54.000 0.010 0.000 0.924 334 D CB 1.372 42.177 40.800 0.008 0.000 1.238 334 D HN 0.452 nan 8.370 nan 0.000 0.484 335 L N 1.331 122.559 121.223 0.009 0.000 2.599 335 L HA 0.098 4.449 4.340 0.018 0.000 0.230 335 L C 1.703 178.576 176.870 0.006 0.000 1.141 335 L CA 0.859 55.703 54.840 0.006 0.000 0.877 335 L CB -0.722 41.334 42.059 -0.004 0.000 1.009 335 L HN 0.646 nan 8.230 nan 0.000 0.447 336 S N -1.171 114.533 115.700 0.008 0.000 2.447 336 S HA -0.168 4.313 4.470 0.018 0.000 0.233 336 S C 1.687 176.286 174.600 -0.002 0.000 1.006 336 S CA 0.852 59.055 58.200 0.005 0.000 0.957 336 S CB -0.580 62.624 63.200 0.007 0.000 0.773 336 S HN 0.679 nan 8.310 nan 0.000 0.507 337 D N 1.833 122.230 120.400 -0.005 0.000 2.219 337 D HA -0.097 4.554 4.640 0.018 0.000 0.205 337 D C 1.928 178.174 176.300 -0.091 0.000 0.970 337 D CA 1.260 55.227 54.000 -0.055 0.000 0.851 337 D CB -0.904 39.880 40.800 -0.026 0.000 0.943 337 D HN 0.483 nan 8.370 nan 0.000 0.488 338 S N 0.296 115.975 115.700 -0.035 0.000 2.359 338 S HA -0.187 4.294 4.470 0.018 0.000 0.224 338 S C 1.966 176.562 174.600 -0.007 0.000 1.035 338 S CA 2.576 60.764 58.200 -0.020 0.000 1.018 338 S CB -0.836 62.371 63.200 0.011 0.000 0.876 338 S HN 0.549 nan 8.310 nan 0.000 0.448 339 T N 0.286 114.845 114.554 0.008 0.000 2.904 339 T HA 0.048 4.409 4.350 0.018 0.000 0.267 339 T C 1.831 176.559 174.700 0.047 0.000 1.059 339 T CA 1.122 63.245 62.100 0.038 0.000 1.137 339 T CB -0.740 68.154 68.868 0.043 0.000 0.879 339 T HN 0.240 nan 8.240 nan 0.000 0.467 340 V N 1.960 121.887 119.914 0.022 0.000 2.287 340 V HA -0.123 4.008 4.120 0.018 0.000 0.248 340 V C 2.635 178.726 176.094 -0.005 0.000 1.053 340 V CA 1.525 63.868 62.300 0.071 0.000 1.027 340 V CB -0.810 31.046 31.823 0.056 0.000 0.646 340 V HN 0.443 nan 8.190 nan 0.000 0.447 341 L N -0.508 120.592 121.223 -0.205 0.000 2.191 341 L HA -0.147 4.204 4.340 0.018 0.000 0.212 341 L C 2.578 179.347 176.870 -0.170 0.000 1.103 341 L CA 1.301 55.880 54.840 -0.434 0.000 0.769 341 L CB -0.559 41.063 42.059 -0.727 0.000 0.908 341 L HN 0.262 nan 8.230 nan 0.000 0.438 342 R N 0.057 120.584 120.500 0.045 0.000 2.328 342 R HA -0.094 4.257 4.340 0.018 0.000 0.207 342 R C 0.973 177.353 176.300 0.134 0.000 1.056 342 R CA 0.843 57.050 56.100 0.179 0.000 1.016 342 R CB -0.358 30.040 30.300 0.163 0.000 0.872 342 R HN 0.462 nan 8.270 nan 0.000 0.471 343 N N -0.077 118.697 118.700 0.123 0.000 2.236 343 N HA 0.136 4.887 4.740 0.018 0.000 0.196 343 N C 1.124 176.685 175.510 0.085 0.000 1.114 343 N CA -0.015 53.136 53.050 0.167 0.000 0.859 343 N CB 0.314 39.074 38.487 0.455 0.000 0.982 343 N HN 0.097 nan 8.380 nan 0.000 0.493 344 I N 0.420 120.900 120.570 -0.149 0.000 2.163 344 I HA -0.230 3.951 4.170 0.018 0.000 0.243 344 I C 2.484 178.271 176.117 -0.548 0.000 1.085 344 I CA 1.363 62.432 61.300 -0.386 0.000 1.347 344 I CB -0.558 37.078 38.000 -0.607 0.000 1.044 344 I HN 0.261 nan 8.210 nan 0.000 0.408 345 G N 0.057 108.450 108.800 -0.677 0.000 2.446 345 G HA2 -0.268 3.703 3.960 0.018 0.000 0.217 345 G HA3 -0.268 3.703 3.960 0.018 0.000 0.217 345 G C 1.753 176.466 174.900 -0.311 0.000 1.168 345 G CA 1.107 45.907 45.100 -0.500 0.000 0.771 345 G HN 0.374 nan 8.290 nan 0.000 0.551 346 S N 0.919 116.431 115.700 -0.313 0.000 2.359 346 S HA -0.216 4.265 4.470 0.018 0.000 0.224 346 S C 2.798 177.042 174.600 -0.592 0.000 1.035 346 S CA 1.976 59.904 58.200 -0.454 0.000 1.018 346 S CB -0.487 62.430 63.200 -0.472 0.000 0.876 346 S HN 0.719 nan 8.310 nan 0.000 0.448 347 S N 2.157 117.442 115.700 -0.691 0.000 2.359 347 S HA -0.066 4.415 4.470 0.018 0.000 0.224 347 S C 1.831 176.235 174.600 -0.326 0.000 1.035 347 S CA 1.216 59.058 58.200 -0.596 0.000 1.018 347 S CB -0.784 62.237 63.200 -0.298 0.000 0.876 347 S HN 0.479 nan 8.310 nan 0.000 0.448 348 L N 1.232 122.329 121.223 -0.211 0.000 2.217 348 L HA 0.103 4.453 4.340 0.018 0.000 0.211 348 L C 3.198 179.948 176.870 -0.201 0.000 1.107 348 L CA 0.785 55.549 54.840 -0.127 0.000 0.783 348 L CB -0.915 41.089 42.059 -0.093 0.000 0.919 348 L HN 0.475 nan 8.230 nan 0.000 0.442 349 A N 0.005 122.667 122.820 -0.263 0.000 1.883 349 A HA -0.252 4.079 4.320 0.018 0.000 0.217 349 A C 2.045 179.397 177.584 -0.386 0.000 1.186 349 A CA 1.624 53.471 52.037 -0.317 0.000 0.624 349 A CB -0.900 17.867 19.000 -0.388 0.000 0.822 349 A HN 0.329 nan 8.150 nan 0.000 0.444 350 Y N -0.229 119.905 120.300 -0.277 0.000 2.165 350 Y HA -0.301 4.259 4.550 0.018 0.000 0.286 350 Y C 2.937 178.625 175.900 -0.353 0.000 1.155 350 Y CA 1.039 58.970 58.100 -0.281 0.000 1.164 350 Y CB -1.318 36.987 38.460 -0.258 0.000 0.978 350 Y HN 0.391 nan 8.280 nan 0.000 0.513 351 C N -0.735 118.397 119.300 -0.280 0.000 2.398 351 C HA -0.215 4.256 4.460 0.018 0.000 0.276 351 C C 2.787 177.244 174.990 -0.889 0.000 1.222 351 C CA 0.947 59.579 59.018 -0.642 0.000 1.746 351 C CB -1.401 26.029 27.740 -0.517 0.000 2.039 351 C HN 0.530 nan 8.230 nan 0.000 0.470 352 L N 0.480 121.408 121.223 -0.492 0.000 2.093 352 L HA -0.009 4.342 4.340 0.018 0.000 0.208 352 L C 2.169 178.909 176.870 -0.218 0.000 1.085 352 L CA 1.624 56.278 54.840 -0.311 0.000 0.755 352 L CB -0.588 41.382 42.059 -0.150 0.000 0.904 352 L HN 0.323 nan 8.230 nan 0.000 0.435 353 I N -0.698 119.728 120.570 -0.240 0.000 2.163 353 I HA -0.328 3.853 4.170 0.018 0.000 0.243 353 I C 2.578 178.579 176.117 -0.193 0.000 1.085 353 I CA 1.337 62.498 61.300 -0.233 0.000 1.347 353 I CB -0.673 37.114 38.000 -0.355 0.000 1.044 353 I HN 0.309 nan 8.210 nan 0.000 0.408 354 A N 0.276 122.980 122.820 -0.193 0.000 1.902 354 A HA -0.216 4.114 4.320 0.018 0.000 0.217 354 A C 2.197 179.817 177.584 0.060 0.000 1.181 354 A CA 1.576 53.562 52.037 -0.086 0.000 0.623 354 A CB -0.910 18.049 19.000 -0.067 0.000 0.818 354 A HN 0.393 nan 8.150 nan 0.000 0.443 355 Y N 0.305 120.582 120.300 -0.039 0.000 2.200 355 Y HA -0.106 4.455 4.550 0.017 0.000 0.290 355 Y C 2.276 178.156 175.900 -0.034 0.000 1.137 355 Y CA 1.075 59.161 58.100 -0.023 0.000 1.163 355 Y CB -0.843 37.614 38.460 -0.004 0.000 0.988 355 Y HN 0.327 nan 8.280 nan 0.000 0.518 356 K N -0.286 120.174 120.400 0.100 0.000 2.097 356 K HA -0.105 4.226 4.320 0.018 0.000 0.205 356 K C 2.291 178.882 176.600 -0.014 0.000 1.050 356 K CA 1.452 57.760 56.287 0.035 0.000 0.938 356 K CB -0.233 32.272 32.500 0.009 0.000 0.718 356 K HN 0.091 nan 8.250 nan 0.000 0.442 357 S N 0.748 116.421 115.700 -0.046 0.000 2.368 357 S HA -0.114 4.367 4.470 0.018 0.000 0.225 357 S C 2.117 176.613 174.600 -0.173 0.000 1.030 357 S CA 1.129 59.267 58.200 -0.103 0.000 0.999 357 S CB -0.220 62.916 63.200 -0.107 0.000 0.844 357 S HN 0.039 nan 8.310 nan 0.000 0.459 358 V N 2.338 122.196 119.914 -0.092 0.000 2.252 358 V HA -0.218 3.913 4.120 0.018 0.000 0.249 358 V C 2.218 178.255 176.094 -0.095 0.000 1.056 358 V CA 1.719 63.961 62.300 -0.097 0.000 1.022 358 V CB -0.800 31.056 31.823 0.054 0.000 0.641 358 V HN 0.422 nan 8.190 nan 0.000 0.445 359 L N -0.496 120.713 121.223 -0.023 0.000 2.079 359 L HA -0.249 4.102 4.340 0.018 0.000 0.210 359 L C 2.613 179.466 176.870 -0.028 0.000 1.081 359 L CA 1.964 56.806 54.840 0.002 0.000 0.752 359 L CB -0.560 41.514 42.059 0.025 0.000 0.896 359 L HN 0.329 nan 8.230 nan 0.000 0.433 360 K N -0.105 120.249 120.400 -0.078 0.000 2.025 360 K HA -0.123 4.208 4.320 0.018 0.000 0.207 360 K C 2.089 178.606 176.600 -0.139 0.000 1.049 360 K CA 1.266 57.504 56.287 -0.082 0.000 0.933 360 K CB -0.314 32.137 32.500 -0.083 0.000 0.714 360 K HN 0.320 nan 8.250 nan 0.000 0.438 361 G N 1.447 110.027 108.800 -0.366 0.000 2.446 361 G HA2 -0.258 3.713 3.960 0.018 0.000 0.217 361 G HA3 -0.258 3.713 3.960 0.018 0.000 0.217 361 G C 1.488 176.362 174.900 -0.043 0.000 1.168 361 G CA 0.844 45.554 45.100 -0.650 0.000 0.771 361 G HN 0.211 nan 8.290 nan 0.000 0.551 362 L N 0.494 121.769 121.223 0.087 0.000 2.083 362 L HA -0.053 4.298 4.340 0.018 0.000 0.209 362 L C 2.425 179.425 176.870 0.217 0.000 1.083 362 L CA 0.742 55.771 54.840 0.315 0.000 0.752 362 L CB -0.335 41.871 42.059 0.246 0.000 0.899 362 L HN 0.195 nan 8.230 nan 0.000 0.433 363 N N 0.118 118.891 118.700 0.123 0.000 2.550 363 N HA -0.113 4.638 4.740 0.018 0.000 0.186 363 N C 1.397 176.969 175.510 0.103 0.000 1.110 363 N CA 0.820 53.932 53.050 0.103 0.000 0.912 363 N CB 0.153 38.678 38.487 0.064 0.000 0.968 363 N HN 0.442 nan 8.380 nan 0.000 0.448 364 K N 0.626 121.097 120.400 0.118 0.000 2.356 364 K HA 0.155 4.486 4.320 0.018 0.000 0.195 364 K C 1.007 177.684 176.600 0.128 0.000 1.037 364 K CA 0.001 56.353 56.287 0.109 0.000 1.014 364 K CB 0.452 33.011 32.500 0.098 0.000 0.815 364 K HN 0.232 nan 8.250 nan 0.000 0.507 365 I N -0.507 120.170 120.570 0.177 0.000 2.529 365 I HA 0.264 4.445 4.170 0.018 0.000 0.284 365 I C -0.547 175.624 176.117 0.089 0.000 1.082 365 I CA -0.326 61.052 61.300 0.130 0.000 1.406 365 I CB 0.809 38.900 38.000 0.153 0.000 1.405 365 I HN -0.181 nan 8.210 nan 0.000 0.548 366 D N 5.257 125.652 120.400 -0.008 0.000 2.547 366 D HA 0.507 5.158 4.640 0.018 0.000 0.231 366 D C -0.455 175.694 176.300 -0.252 0.000 1.099 366 D CA -0.697 53.279 54.000 -0.040 0.000 0.901 366 D CB 2.321 43.131 40.800 0.018 0.000 1.478 366 D HN 0.682 nan 8.370 nan 0.000 0.471 367 I N -0.873 119.465 120.570 -0.387 0.000 2.779 367 I HA 0.369 4.550 4.170 0.018 0.000 0.285 367 I C 0.017 175.987 176.117 -0.244 0.000 1.134 367 I CA -0.253 60.756 61.300 -0.485 0.000 1.398 367 I CB 0.775 38.426 38.000 -0.581 0.000 1.404 367 I HN 0.072 nan 8.210 nan 0.000 0.587 368 D N 4.656 124.918 120.400 -0.231 0.000 2.479 368 D HA 0.237 4.888 4.640 0.018 0.000 0.247 368 D C 0.942 177.178 176.300 -0.106 0.000 1.119 368 D CA -0.392 53.529 54.000 -0.131 0.000 0.922 368 D CB 0.811 41.543 40.800 -0.112 0.000 1.014 368 D HN 0.623 nan 8.370 nan 0.000 0.510 369 R N 1.586 122.042 120.500 -0.074 0.000 2.096 369 R HA -0.187 4.164 4.340 0.018 0.000 0.240 369 R C 2.188 178.472 176.300 -0.027 0.000 1.139 369 R CA 1.574 57.648 56.100 -0.042 0.000 0.952 369 R CB 0.020 30.316 30.300 -0.007 0.000 0.854 369 R HN 0.334 nan 8.270 nan 0.000 0.436 370 R N 0.886 121.374 120.500 -0.020 0.000 2.083 370 R HA -0.130 4.221 4.340 0.018 0.000 0.237 370 R C 1.697 177.991 176.300 -0.010 0.000 1.137 370 R CA 1.982 58.078 56.100 -0.007 0.000 0.951 370 R CB -0.221 30.077 30.300 -0.004 0.000 0.851 370 R HN 0.161 nan 8.270 nan 0.000 0.434 371 N N 0.622 119.307 118.700 -0.025 0.000 2.142 371 N HA -0.118 4.633 4.740 0.018 0.000 0.186 371 N C 1.843 177.338 175.510 -0.024 0.000 1.023 371 N CA 1.312 54.348 53.050 -0.023 0.000 0.852 371 N CB -0.246 38.220 38.487 -0.035 0.000 0.998 371 N HN 0.236 nan 8.380 nan 0.000 0.424 372 L N 1.279 122.474 121.223 -0.046 0.000 2.012 372 L HA -0.198 4.152 4.340 0.018 0.000 0.210 372 L C 2.168 179.028 176.870 -0.017 0.000 1.073 372 L CA 1.444 56.257 54.840 -0.045 0.000 0.748 372 L CB -0.349 41.664 42.059 -0.077 0.000 0.891 372 L HN 0.195 nan 8.230 nan 0.000 0.431 373 E N -0.321 119.875 120.200 -0.006 0.000 2.051 373 E HA -0.231 4.130 4.350 0.018 0.000 0.192 373 E C 2.131 178.747 176.600 0.027 0.000 0.991 373 E CA 1.325 57.732 56.400 0.012 0.000 0.799 373 E CB -0.059 29.654 29.700 0.021 0.000 0.748 373 E HN 0.482 nan 8.360 nan 0.000 0.449 374 E N 0.688 120.904 120.200 0.027 0.000 2.058 374 E HA -0.250 4.111 4.350 0.018 0.000 0.194 374 E C 2.142 178.771 176.600 0.048 0.000 0.997 374 E CA 1.102 57.527 56.400 0.042 0.000 0.801 374 E CB -0.055 29.664 29.700 0.032 0.000 0.746 374 E HN 0.268 nan 8.360 nan 0.000 0.450 375 E N 0.998 121.217 120.200 0.032 0.000 2.038 375 E HA -0.228 4.133 4.350 0.018 0.000 0.195 375 E C 2.168 178.790 176.600 0.036 0.000 1.000 375 E CA 0.968 57.390 56.400 0.036 0.000 0.803 375 E CB -0.081 29.635 29.700 0.027 0.000 0.750 375 E HN 0.172 nan 8.360 nan 0.000 0.448 376 L N 0.850 122.082 121.223 0.014 0.000 2.042 376 L HA -0.210 4.140 4.340 0.018 0.000 0.210 376 L C 2.412 179.268 176.870 -0.024 0.000 1.076 376 L CA 1.460 56.287 54.840 -0.023 0.000 0.749 376 L CB -0.378 41.653 42.059 -0.048 0.000 0.893 376 L HN 0.218 nan 8.230 nan 0.000 0.432 377 N N -0.928 117.813 118.700 0.067 0.000 2.515 377 N HA -0.127 4.623 4.740 0.018 0.000 0.185 377 N C 1.398 177.120 175.510 0.355 0.000 1.109 377 N CA 0.559 53.745 53.050 0.227 0.000 0.903 377 N CB 0.238 38.857 38.487 0.221 0.000 0.969 377 N HN 0.204 nan 8.380 nan 0.000 0.450 378 Q N -0.534 119.393 119.800 0.211 0.000 2.220 378 Q HA 0.240 4.591 4.340 0.018 0.000 0.205 378 Q C -0.454 175.665 176.000 0.199 0.000 0.865 378 Q CA 0.114 56.040 55.803 0.204 0.000 0.960 378 Q CB 0.354 29.161 28.738 0.115 0.000 1.097 378 Q HN 0.335 nan 8.270 nan 0.000 0.493 379 N N -0.706 118.101 118.700 0.179 0.000 2.610 379 N HA 0.055 4.805 4.740 0.018 0.000 0.307 379 N C 0.025 175.572 175.510 0.062 0.000 1.813 379 N CA -0.060 53.054 53.050 0.107 0.000 0.901 379 N CB 0.156 38.672 38.487 0.049 0.000 1.354 379 N HN 0.180 nan 8.380 nan 0.000 0.491 380 W N 1.613 122.921 121.300 0.013 0.000 2.392 380 W HA -0.155 4.509 4.660 0.006 0.000 0.279 380 W C 2.493 179.005 176.519 -0.012 0.000 1.225 380 W CA 1.086 58.431 57.345 0.002 0.000 1.233 380 W CB -0.272 29.189 29.460 0.001 0.000 1.122 380 W HN 0.246 nan 8.180 nan 0.000 0.561 381 S N -0.367 115.441 115.700 0.180 0.000 2.423 381 S HA -0.288 4.193 4.470 0.018 0.000 0.238 381 S C 1.690 176.313 174.600 0.037 0.000 1.028 381 S CA 1.953 60.203 58.200 0.084 0.000 1.000 381 S CB -1.463 61.776 63.200 0.064 0.000 0.797 381 S HN 0.390 nan 8.310 nan 0.000 0.487 382 T N -0.027 114.541 114.554 0.024 0.000 3.098 382 T HA 0.198 4.559 4.350 0.018 0.000 0.266 382 T C 1.435 176.110 174.700 -0.040 0.000 1.145 382 T CA 0.564 62.677 62.100 0.021 0.000 1.092 382 T CB -0.623 68.269 68.868 0.041 0.000 0.908 382 T HN 0.464 nan 8.240 nan 0.000 0.526 383 L N 0.134 121.292 121.223 -0.109 0.000 2.591 383 L HA 0.336 4.687 4.340 0.018 0.000 0.228 383 L C 2.918 179.684 176.870 -0.173 0.000 1.133 383 L CA 0.279 54.977 54.840 -0.237 0.000 0.880 383 L CB -0.677 41.269 42.059 -0.188 0.000 1.033 383 L HN 0.353 nan 8.230 nan 0.000 0.450 384 A N 0.793 123.557 122.820 -0.093 0.000 1.873 384 A HA -0.289 4.042 4.320 0.018 0.000 0.218 384 A C 2.253 179.801 177.584 -0.060 0.000 1.193 384 A CA 2.196 54.180 52.037 -0.088 0.000 0.629 384 A CB -0.402 18.568 19.000 -0.051 0.000 0.826 384 A HN 0.490 nan 8.150 nan 0.000 0.447 385 E N -0.431 119.755 120.200 -0.024 0.000 2.031 385 E HA -0.150 4.211 4.350 0.018 0.000 0.193 385 E C -0.565 176.022 176.600 -0.021 0.000 0.994 385 E CA 1.448 57.864 56.400 0.026 0.000 0.800 385 E CB -0.551 29.211 29.700 0.105 0.000 0.752 385 E HN 0.493 nan 8.360 nan 0.000 0.447 386 P HA -0.138 nan 4.420 nan 0.000 0.220 386 P C 1.433 178.683 177.300 -0.083 0.000 1.148 386 P CA 1.183 64.187 63.100 -0.161 0.000 0.803 386 P CB -0.097 31.291 31.700 -0.521 0.000 0.782 387 I N 0.002 120.519 120.570 -0.088 0.000 2.179 387 I HA -0.263 3.918 4.170 0.018 0.000 0.242 387 I C 2.821 178.963 176.117 0.041 0.000 1.088 387 I CA 1.593 62.886 61.300 -0.011 0.000 1.357 387 I CB -0.848 37.164 38.000 0.020 0.000 1.051 387 I HN -0.054 nan 8.210 nan 0.000 0.409 388 Q N 0.350 120.176 119.800 0.043 0.000 2.096 388 Q HA -0.196 4.155 4.340 0.018 0.000 0.204 388 Q C 2.345 178.411 176.000 0.110 0.000 0.982 388 Q CA 1.334 57.192 55.803 0.092 0.000 0.850 388 Q CB -0.066 28.738 28.738 0.109 0.000 0.901 388 Q HN 0.443 nan 8.270 nan 0.000 0.422 389 I N 0.188 120.810 120.570 0.086 0.000 2.163 389 I HA -0.226 3.955 4.170 0.018 0.000 0.243 389 I C 2.297 178.479 176.117 0.107 0.000 1.085 389 I CA 1.207 62.562 61.300 0.092 0.000 1.347 389 I CB -1.058 36.992 38.000 0.083 0.000 1.044 389 I HN 0.084 nan 8.210 nan 0.000 0.408 390 V N 0.649 120.625 119.914 0.102 0.000 2.307 390 V HA -0.289 3.841 4.120 0.018 0.000 0.245 390 V C 2.641 178.873 176.094 0.229 0.000 1.045 390 V CA 1.612 64.000 62.300 0.147 0.000 1.024 390 V CB -0.534 31.335 31.823 0.075 0.000 0.651 390 V HN 0.314 nan 8.190 nan 0.000 0.449 391 M N -0.346 119.361 119.600 0.178 0.000 2.088 391 M HA -0.304 4.187 4.480 0.018 0.000 0.256 391 M C 2.290 178.820 176.300 0.384 0.000 1.071 391 M CA 2.176 57.654 55.300 0.295 0.000 1.097 391 M CB -0.632 32.067 32.600 0.166 0.000 1.315 391 M HN 0.208 nan 8.290 nan 0.000 0.406 392 K N -0.403 120.158 120.400 0.269 0.000 2.097 392 K HA -0.148 4.183 4.320 0.018 0.000 0.206 392 K C 2.065 178.756 176.600 0.152 0.000 1.049 392 K CA 1.137 57.554 56.287 0.216 0.000 0.933 392 K CB -0.263 32.332 32.500 0.158 0.000 0.717 392 K HN 0.245 nan 8.250 nan 0.000 0.442 393 R N 0.448 121.017 120.500 0.114 0.000 2.152 393 R HA -0.115 4.235 4.340 0.018 0.000 0.232 393 R C 0.527 176.717 176.300 -0.185 0.000 1.117 393 R CA 1.398 57.475 56.100 -0.039 0.000 0.981 393 R CB -0.003 30.250 30.300 -0.078 0.000 0.870 393 R HN 0.339 nan 8.270 nan 0.000 0.451 394 H N 0.194 119.365 119.070 0.170 0.000 2.550 394 H HA 0.272 4.839 4.556 0.018 0.000 0.304 394 H C -0.231 175.237 175.328 0.233 0.000 1.086 394 H CA -0.080 56.097 56.048 0.215 0.000 1.089 394 H CB 0.312 30.236 29.762 0.270 0.000 1.528 394 H HN 0.261 nan 8.280 nan 0.000 0.539 395 N N -1.171 117.653 118.700 0.207 0.000 2.909 395 N HA -0.271 4.479 4.740 0.018 0.000 0.242 395 N C -0.407 175.157 175.510 0.090 0.000 0.975 395 N CA 0.495 53.615 53.050 0.117 0.000 0.921 395 N CB -1.654 36.870 38.487 0.062 0.000 1.112 395 N HN 0.462 nan 8.380 nan 0.000 0.581 396 Y N 1.417 121.758 120.300 0.070 0.000 2.597 396 Y HA 0.195 4.757 4.550 0.019 0.000 0.336 396 Y C 0.620 176.544 175.900 0.039 0.000 1.216 396 Y CA 0.387 58.495 58.100 0.013 0.000 1.463 396 Y CB 0.678 39.215 38.460 0.127 0.000 1.303 396 Y HN -0.098 nan 8.280 nan 0.000 0.576 397 V N 5.819 125.552 119.914 -0.301 0.000 2.513 397 V HA 0.186 4.317 4.120 0.018 0.000 0.299 397 V C -0.729 175.373 176.094 0.013 0.000 1.035 397 V CA -0.946 61.291 62.300 -0.105 0.000 0.889 397 V CB 1.576 33.297 31.823 -0.170 0.000 0.988 397 V HN 0.936 nan 8.190 nan 0.000 0.440 398 D N 3.039 123.524 120.400 0.141 0.000 2.705 398 D HA -0.207 4.444 4.640 0.018 0.000 0.240 398 D C 1.264 177.784 176.300 0.366 0.000 1.137 398 D CA 1.016 55.142 54.000 0.209 0.000 0.677 398 D CB -0.877 40.006 40.800 0.138 0.000 1.049 398 D HN 0.787 nan 8.370 nan 0.000 0.427 399 A N -0.416 122.655 122.820 0.419 0.000 1.908 399 A HA -0.245 4.086 4.320 0.018 0.000 0.218 399 A C 1.983 179.716 177.584 0.247 0.000 1.181 399 A CA 1.941 54.192 52.037 0.356 0.000 0.627 399 A CB -0.617 18.541 19.000 0.263 0.000 0.818 399 A HN 0.539 nan 8.150 nan 0.000 0.445 400 Y N 0.450 120.818 120.300 0.114 0.000 2.145 400 Y HA -0.211 4.349 4.550 0.017 0.000 0.286 400 Y C 2.355 178.295 175.900 0.066 0.000 1.145 400 Y CA 2.376 60.510 58.100 0.057 0.000 1.148 400 Y CB -0.224 38.265 38.460 0.048 0.000 0.981 400 Y HN 0.396 nan 8.280 nan 0.000 0.507 401 E N 0.581 120.926 120.200 0.242 0.000 2.110 401 E HA -0.235 4.125 4.350 0.018 0.000 0.193 401 E C 2.029 178.693 176.600 0.107 0.000 0.988 401 E CA 1.526 58.011 56.400 0.142 0.000 0.804 401 E CB -0.280 29.534 29.700 0.190 0.000 0.745 401 E HN 0.573 nan 8.360 nan 0.000 0.458 402 E N -0.285 120.034 120.200 0.197 0.000 2.077 402 E HA -0.169 4.191 4.350 0.018 0.000 0.193 402 E C 1.883 178.617 176.600 0.224 0.000 0.989 402 E CA 1.187 57.746 56.400 0.265 0.000 0.800 402 E CB -0.487 29.435 29.700 0.371 0.000 0.746 402 E HN 0.337 nan 8.360 nan 0.000 0.452 403 L N 0.899 122.106 121.223 -0.026 0.000 2.027 403 L HA -0.056 4.295 4.340 0.018 0.000 0.206 403 L C 2.303 179.048 176.870 -0.207 0.000 1.074 403 L CA 2.053 56.668 54.840 -0.375 0.000 0.745 403 L CB -0.666 41.010 42.059 -0.639 0.000 0.898 403 L HN 0.111 nan 8.230 nan 0.000 0.433 404 K N -0.850 119.382 120.400 -0.279 0.000 2.020 404 K HA -0.278 4.053 4.320 0.018 0.000 0.212 404 K C 2.114 178.681 176.600 -0.055 0.000 1.050 404 K CA 2.216 58.366 56.287 -0.228 0.000 0.929 404 K CB -0.227 32.094 32.500 -0.298 0.000 0.714 404 K HN 0.482 nan 8.250 nan 0.000 0.443 405 Q N -0.706 119.111 119.800 0.029 0.000 2.077 405 Q HA -0.216 4.135 4.340 0.018 0.000 0.206 405 Q C 2.054 178.126 176.000 0.120 0.000 0.989 405 Q CA 1.995 57.849 55.803 0.085 0.000 0.853 405 Q CB -0.229 28.590 28.738 0.136 0.000 0.907 405 Q HN 0.366 nan 8.270 nan 0.000 0.418 406 F N 1.002 120.979 119.950 0.046 0.000 2.186 406 F HA -0.145 4.392 4.527 0.017 0.000 0.299 406 F C 2.265 178.079 175.800 0.024 0.000 1.090 406 F CA 1.729 59.781 58.000 0.086 0.000 1.307 406 F CB -0.105 39.045 39.000 0.250 0.000 1.019 406 F HN 0.046 nan 8.300 nan 0.000 0.489 407 T N -2.024 112.513 114.554 -0.029 0.000 3.107 407 T HA 0.082 4.442 4.350 0.018 0.000 0.249 407 T C 1.077 175.706 174.700 -0.118 0.000 1.096 407 T CA -0.468 61.561 62.100 -0.118 0.000 1.012 407 T CB -0.517 68.316 68.868 -0.060 0.000 0.977 407 T HN 0.189 nan 8.240 nan 0.000 0.527 408 R N 1.390 121.833 120.500 -0.095 0.000 2.486 408 R HA 0.304 4.655 4.340 0.018 0.000 0.303 408 R C 1.432 177.684 176.300 -0.080 0.000 0.958 408 R CA 1.253 57.311 56.100 -0.069 0.000 1.077 408 R CB -0.712 29.563 30.300 -0.042 0.000 0.921 408 R HN 0.471 nan 8.270 nan 0.000 0.406 409 G N 3.183 111.946 108.800 -0.060 0.000 2.155 409 G HA2 -0.336 3.635 3.960 0.018 0.000 0.257 409 G HA3 -0.336 3.635 3.960 0.018 0.000 0.257 409 G C -0.405 174.454 174.900 -0.067 0.000 0.983 409 G CA 0.793 45.859 45.100 -0.055 0.000 0.676 409 G HN 0.590 nan 8.290 nan 0.000 0.528 410 K N -0.543 119.807 120.400 -0.083 0.000 2.208 410 K HA 0.657 4.987 4.320 0.018 0.000 0.247 410 K C -0.105 176.461 176.600 -0.056 0.000 0.953 410 K CA -1.040 55.196 56.287 -0.085 0.000 0.837 410 K CB 2.796 35.217 32.500 -0.133 0.000 1.131 410 K HN -0.018 nan 8.250 nan 0.000 0.431 411 V N 3.835 123.724 119.914 -0.043 0.000 2.389 411 V HA 0.143 4.274 4.120 0.018 0.000 0.264 411 V C 0.222 176.306 176.094 -0.016 0.000 1.049 411 V CA -0.449 61.837 62.300 -0.023 0.000 0.932 411 V CB 0.123 31.937 31.823 -0.016 0.000 1.011 411 V HN 0.594 nan 8.190 nan 0.000 0.475 412 I N 6.658 127.226 120.570 -0.003 0.000 2.598 412 I HA 0.185 4.366 4.170 0.018 0.000 0.284 412 I C 0.194 176.335 176.117 0.039 0.000 1.140 412 I CA 0.397 61.707 61.300 0.017 0.000 1.420 412 I CB 0.431 38.445 38.000 0.024 0.000 1.387 412 I HN 0.790 nan 8.210 nan 0.000 0.553 413 D N 3.316 123.731 120.400 0.026 0.000 2.744 413 D HA 0.087 4.737 4.640 0.018 0.000 0.304 413 D C 0.335 176.573 176.300 -0.102 0.000 1.179 413 D CA -0.749 53.249 54.000 -0.003 0.000 1.024 413 D CB 0.540 41.308 40.800 -0.054 0.000 1.453 413 D HN 0.457 nan 8.370 nan 0.000 0.529 414 Q N -0.231 119.305 119.800 -0.441 0.000 2.077 414 Q HA -0.233 4.118 4.340 0.018 0.000 0.206 414 Q C 2.130 177.806 176.000 -0.540 0.000 0.989 414 Q CA 3.077 58.249 55.803 -1.052 0.000 0.853 414 Q CB -0.328 27.356 28.738 -1.757 0.000 0.907 414 Q HN 0.516 nan 8.270 nan 0.000 0.418 415 K N 0.746 120.952 120.400 -0.324 0.000 2.002 415 K HA -0.137 4.194 4.320 0.018 0.000 0.209 415 K C 1.813 178.382 176.600 -0.052 0.000 1.048 415 K CA 1.698 57.881 56.287 -0.175 0.000 0.930 415 K CB -1.128 31.301 32.500 -0.119 0.000 0.714 415 K HN 0.429 nan 8.250 nan 0.000 0.438 416 I N 0.530 121.101 120.570 0.001 0.000 2.163 416 I HA -0.288 3.893 4.170 0.018 0.000 0.243 416 I C 2.767 179.023 176.117 0.233 0.000 1.085 416 I CA 1.340 62.729 61.300 0.149 0.000 1.347 416 I CB -0.219 37.837 38.000 0.093 0.000 1.044 416 I HN 0.279 nan 8.210 nan 0.000 0.408 417 M N -0.251 119.424 119.600 0.126 0.000 2.159 417 M HA -0.211 4.280 4.480 0.018 0.000 0.263 417 M C 2.241 178.633 176.300 0.154 0.000 1.063 417 M CA 1.795 57.192 55.300 0.160 0.000 1.110 417 M CB -1.126 31.608 32.600 0.223 0.000 1.374 417 M HN 0.348 nan 8.290 nan 0.000 0.411 418 Q N -0.727 119.105 119.800 0.053 0.000 2.212 418 Q HA -0.148 4.202 4.340 0.018 0.000 0.199 418 Q C 1.924 177.931 176.000 0.011 0.000 0.950 418 Q CA 0.827 56.642 55.803 0.021 0.000 0.863 418 Q CB 0.004 28.703 28.738 -0.066 0.000 0.944 418 Q HN 0.402 nan 8.270 nan 0.000 0.465 419 E N 0.879 121.106 120.200 0.045 0.000 2.077 419 E HA -0.195 4.166 4.350 0.018 0.000 0.193 419 E C 1.444 178.000 176.600 -0.073 0.000 0.989 419 E CA 0.994 57.424 56.400 0.051 0.000 0.800 419 E CB -0.276 29.532 29.700 0.180 0.000 0.746 419 E HN 0.307 nan 8.360 nan 0.000 0.452 420 F N 0.476 120.278 119.950 -0.246 0.000 2.095 420 F HA -0.167 4.372 4.527 0.020 0.000 0.298 420 F C 1.916 177.511 175.800 -0.343 0.000 1.104 420 F CA 1.736 59.393 58.000 -0.572 0.000 1.232 420 F CB -0.202 38.533 39.000 -0.442 0.000 0.987 420 F HN 0.053 nan 8.300 nan 0.000 0.475 421 I N 0.234 120.754 120.570 -0.083 0.000 2.179 421 I HA -0.330 3.851 4.170 0.018 0.000 0.242 421 I C 2.375 178.342 176.117 -0.251 0.000 1.088 421 I CA 1.627 62.834 61.300 -0.156 0.000 1.357 421 I CB -0.521 37.456 38.000 -0.037 0.000 1.051 421 I HN 0.069 nan 8.210 nan 0.000 0.409 422 K N -0.058 120.232 120.400 -0.182 0.000 2.057 422 K HA -0.165 4.165 4.320 0.018 0.000 0.207 422 K C 1.957 178.439 176.600 -0.197 0.000 1.049 422 K CA 2.073 58.264 56.287 -0.160 0.000 0.931 422 K CB -0.211 32.230 32.500 -0.098 0.000 0.714 422 K HN 0.493 nan 8.250 nan 0.000 0.440 423 T N -2.419 111.978 114.554 -0.261 0.000 3.001 423 T HA 0.190 4.551 4.350 0.018 0.000 0.251 423 T C 1.320 175.823 174.700 -0.329 0.000 1.040 423 T CA -0.187 61.773 62.100 -0.234 0.000 0.985 423 T CB 0.411 69.188 68.868 -0.152 0.000 1.011 423 T HN -0.100 nan 8.240 nan 0.000 0.509 424 K N -0.025 120.029 120.400 -0.577 0.000 2.412 424 K HA 0.365 4.695 4.320 0.018 0.000 0.202 424 K C 0.721 177.029 176.600 -0.488 0.000 1.102 424 K CA 0.109 56.000 56.287 -0.660 0.000 1.027 424 K CB 0.400 32.093 32.500 -1.344 0.000 0.931 424 K HN 0.336 nan 8.250 nan 0.000 0.557 425 C N 1.138 120.123 119.300 -0.524 0.000 3.000 425 C HA 0.368 4.839 4.460 0.018 0.000 0.286 425 C C 1.979 176.600 174.990 -0.614 0.000 1.343 425 C CA -0.364 58.289 59.018 -0.608 0.000 1.742 425 C CB -0.540 26.882 27.740 -0.529 0.000 2.200 425 C HN 0.386 nan 8.230 nan 0.000 0.621 426 A N 1.186 123.816 122.820 -0.318 0.000 2.121 426 A HA -0.098 4.233 4.320 0.018 0.000 0.218 426 A C 1.623 179.107 177.584 -0.167 0.000 1.154 426 A CA 1.181 53.088 52.037 -0.217 0.000 0.679 426 A CB -0.707 18.224 19.000 -0.115 0.000 0.795 426 A HN 0.724 nan 8.150 nan 0.000 0.458 427 F N -0.368 119.524 119.950 -0.097 0.000 2.408 427 F HA 0.189 4.726 4.527 0.018 0.000 0.300 427 F C 0.497 176.245 175.800 -0.086 0.000 1.090 427 F CA -0.240 57.723 58.000 -0.061 0.000 1.427 427 F CB -0.815 38.177 39.000 -0.013 0.000 1.070 427 F HN -0.005 nan 8.300 nan 0.000 0.549 428 L N 1.670 122.454 121.223 -0.733 0.000 2.473 428 L HA 0.229 4.579 4.340 0.018 0.000 0.268 428 L C -1.854 174.818 176.870 -0.330 0.000 1.215 428 L CA -2.038 52.436 54.840 -0.610 0.000 0.823 428 L CB -0.296 41.329 42.059 -0.724 0.000 1.099 428 L HN -0.142 nan 8.230 nan 0.000 0.483 429 P HA -0.050 nan 4.420 nan 0.000 0.266 429 P C -0.080 177.127 177.300 -0.156 0.000 1.195 429 P CA -0.063 62.941 63.100 -0.160 0.000 0.768 429 P CB 0.547 32.177 31.700 -0.116 0.000 0.838 430 Q N 2.018 121.756 119.800 -0.103 0.000 2.234 430 Q HA -0.206 4.145 4.340 0.018 0.000 0.206 430 Q C 1.017 176.967 176.000 -0.082 0.000 0.980 430 Q CA 1.915 57.662 55.803 -0.094 0.000 0.869 430 Q CB -0.608 28.091 28.738 -0.065 0.000 0.912 430 Q HN 0.374 nan 8.270 nan 0.000 0.436 431 D N -1.253 119.107 120.400 -0.066 0.000 2.117 431 D HA -0.112 4.539 4.640 0.018 0.000 0.198 431 D C 1.771 178.036 176.300 -0.060 0.000 0.982 431 D CA 1.237 55.209 54.000 -0.048 0.000 0.828 431 D CB -0.091 40.693 40.800 -0.027 0.000 0.967 431 D HN 0.161 nan 8.370 nan 0.000 0.464 432 V N 0.528 120.388 119.914 -0.090 0.000 2.343 432 V HA -0.201 3.930 4.120 0.018 0.000 0.247 432 V C 2.619 178.634 176.094 -0.131 0.000 1.051 432 V CA 1.009 63.244 62.300 -0.109 0.000 1.036 432 V CB -0.540 31.173 31.823 -0.183 0.000 0.654 432 V HN 0.065 nan 8.190 nan 0.000 0.451 433 V N 0.333 120.147 119.914 -0.166 0.000 2.332 433 V HA -0.275 3.856 4.120 0.018 0.000 0.248 433 V C 2.315 178.350 176.094 -0.097 0.000 1.055 433 V CA 2.247 64.451 62.300 -0.160 0.000 1.038 433 V CB -0.759 30.960 31.823 -0.173 0.000 0.651 433 V HN 0.549 nan 8.190 nan 0.000 0.450 434 D N -0.409 119.947 120.400 -0.074 0.000 2.117 434 D HA -0.184 4.467 4.640 0.018 0.000 0.197 434 D C 2.331 178.615 176.300 -0.028 0.000 0.987 434 D CA 1.252 55.226 54.000 -0.043 0.000 0.829 434 D CB -0.206 40.574 40.800 -0.034 0.000 0.961 434 D HN 0.527 nan 8.370 nan 0.000 0.460 435 Q N 0.024 119.805 119.800 -0.031 0.000 2.079 435 Q HA -0.040 4.311 4.340 0.018 0.000 0.200 435 Q C 2.516 178.505 176.000 -0.019 0.000 0.974 435 Q CA 0.556 56.348 55.803 -0.018 0.000 0.840 435 Q CB -0.036 28.693 28.738 -0.015 0.000 0.898 435 Q HN 0.292 nan 8.270 nan 0.000 0.430 436 L N 0.257 121.458 121.223 -0.037 0.000 2.042 436 L HA -0.229 4.122 4.340 0.018 0.000 0.210 436 L C 2.154 179.028 176.870 0.005 0.000 1.076 436 L CA 1.059 55.880 54.840 -0.033 0.000 0.749 436 L CB -0.334 41.689 42.059 -0.060 0.000 0.893 436 L HN 0.305 nan 8.230 nan 0.000 0.432 437 L N -0.854 120.371 121.223 0.004 0.000 2.376 437 L HA -0.150 4.201 4.340 0.018 0.000 0.219 437 L C 2.059 178.970 176.870 0.068 0.000 1.133 437 L CA 0.819 55.681 54.840 0.037 0.000 0.816 437 L CB -0.259 41.803 42.059 0.004 0.000 0.933 437 L HN 0.279 nan 8.230 nan 0.000 0.449 438 E N -0.404 119.822 120.200 0.045 0.000 2.442 438 E HA -0.012 4.349 4.350 0.018 0.000 0.195 438 E C 0.252 176.883 176.600 0.051 0.000 1.030 438 E CA -0.273 56.159 56.400 0.053 0.000 0.869 438 E CB 0.401 30.119 29.700 0.030 0.000 0.857 438 E HN 0.108 nan 8.360 nan 0.000 0.505 439 L N 1.909 123.151 121.223 0.032 0.000 2.455 439 L HA 0.073 4.424 4.340 0.018 0.000 0.272 439 L C 0.259 177.083 176.870 -0.077 0.000 1.174 439 L CA 0.666 55.492 54.840 -0.024 0.000 0.869 439 L CB 0.658 42.676 42.059 -0.069 0.000 1.130 439 L HN -0.034 nan 8.230 nan 0.000 0.474 440 T N 1.542 115.985 114.554 -0.185 0.000 2.916 440 T HA 0.556 4.917 4.350 0.018 0.000 0.292 440 T C -2.167 172.254 174.700 -0.466 0.000 1.064 440 T CA -1.742 60.059 62.100 -0.498 0.000 1.011 440 T CB 1.606 70.318 68.868 -0.260 0.000 1.152 440 T HN 0.344 nan 8.240 nan 0.000 0.510 441 P HA -0.039 nan 4.420 nan 0.000 0.216 441 P C 1.650 178.846 177.300 -0.174 0.000 1.150 441 P CA 1.576 64.458 63.100 -0.363 0.000 0.837 441 P CB -0.270 31.163 31.700 -0.446 0.000 0.786 442 A N -0.527 122.190 122.820 -0.171 0.000 1.972 442 A HA -0.177 4.154 4.320 0.018 0.000 0.219 442 A C 2.133 179.670 177.584 -0.078 0.000 1.169 442 A CA 2.413 54.396 52.037 -0.091 0.000 0.635 442 A CB -1.793 17.176 19.000 -0.052 0.000 0.810 442 A HN 0.372 nan 8.150 nan 0.000 0.446 443 T N -5.382 109.131 114.554 -0.069 0.000 3.060 443 T HA 0.101 4.461 4.350 0.018 0.000 0.249 443 T C 0.637 175.330 174.700 -0.012 0.000 1.079 443 T CA 0.140 62.213 62.100 -0.046 0.000 1.013 443 T CB -0.389 68.468 68.868 -0.020 0.000 0.975 443 T HN 0.387 nan 8.240 nan 0.000 0.518 444 Y N 3.411 123.619 120.300 -0.154 0.000 2.667 444 Y HA 0.336 4.894 4.550 0.015 0.000 0.340 444 Y C 0.871 176.695 175.900 -0.127 0.000 1.303 444 Y CA -0.382 57.634 58.100 -0.139 0.000 1.769 444 Y CB -0.022 38.352 38.460 -0.143 0.000 1.804 444 Y HN 0.339 nan 8.280 nan 0.000 0.451 445 T N -0.239 114.145 114.554 -0.283 0.000 3.145 445 T HA 0.441 4.802 4.350 0.018 0.000 0.281 445 T C 1.156 175.666 174.700 -0.316 0.000 1.003 445 T CA 0.091 62.013 62.100 -0.297 0.000 0.901 445 T CB 0.065 68.809 68.868 -0.206 0.000 1.112 445 T HN 0.761 nan 8.240 nan 0.000 0.535 446 G N 2.039 110.595 108.800 -0.406 0.000 2.594 446 G HA2 -0.326 3.644 3.960 0.018 0.000 0.297 446 G HA3 -0.326 3.644 3.960 0.018 0.000 0.297 446 G C -0.063 174.615 174.900 -0.371 0.000 1.273 446 G CA 0.479 45.355 45.100 -0.374 0.000 0.974 446 G HN 0.484 nan 8.290 nan 0.000 0.552 447 Y N 2.218 122.477 120.300 -0.067 0.000 2.645 447 Y HA 0.486 5.047 4.550 0.019 0.000 0.307 447 Y C 2.414 178.333 175.900 0.031 0.000 1.151 447 Y CA 0.797 58.898 58.100 0.002 0.000 1.291 447 Y CB -0.295 38.176 38.460 0.018 0.000 1.135 447 Y HN 0.731 nan 8.280 nan 0.000 0.523 448 A N -0.087 122.766 122.820 0.054 0.000 1.917 448 A HA -0.294 4.037 4.320 0.018 0.000 0.219 448 A C 2.004 179.611 177.584 0.038 0.000 1.182 448 A CA 2.389 54.436 52.037 0.018 0.000 0.633 448 A CB -0.464 18.503 19.000 -0.054 0.000 0.819 448 A HN 0.511 nan 8.150 nan 0.000 0.448 449 D N -2.239 118.189 120.400 0.046 0.000 2.103 449 D HA -0.189 4.462 4.640 0.018 0.000 0.199 449 D C 1.792 178.161 176.300 0.115 0.000 0.978 449 D CA 1.468 55.507 54.000 0.066 0.000 0.829 449 D CB -0.327 40.509 40.800 0.060 0.000 0.981 449 D HN 0.499 nan 8.370 nan 0.000 0.464 450 Y N 0.953 121.304 120.300 0.084 0.000 2.081 450 Y HA -0.205 4.355 4.550 0.017 0.000 0.280 450 Y C 1.990 177.901 175.900 0.019 0.000 1.163 450 Y CA 1.791 59.934 58.100 0.073 0.000 1.135 450 Y CB -0.464 38.078 38.460 0.136 0.000 0.970 450 Y HN 0.035 nan 8.280 nan 0.000 0.498 451 L N -0.087 121.162 121.223 0.043 0.000 2.012 451 L HA -0.247 4.104 4.340 0.018 0.000 0.210 451 L C 2.871 179.658 176.870 -0.138 0.000 1.073 451 L CA 1.259 56.052 54.840 -0.078 0.000 0.748 451 L CB -1.205 40.883 42.059 0.050 0.000 0.891 451 L HN 0.378 nan 8.230 nan 0.000 0.431 452 A N 1.299 124.070 122.820 -0.082 0.000 1.873 452 A HA -0.257 4.073 4.320 0.018 0.000 0.218 452 A C 2.305 179.804 177.584 -0.142 0.000 1.193 452 A CA 2.348 54.328 52.037 -0.096 0.000 0.629 452 A CB -0.556 18.413 19.000 -0.052 0.000 0.826 452 A HN 0.568 nan 8.150 nan 0.000 0.447 453 K N -1.370 118.945 120.400 -0.142 0.000 2.366 453 K HA 0.029 4.360 4.320 0.018 0.000 0.198 453 K C 0.443 176.907 176.600 -0.226 0.000 1.044 453 K CA 1.175 57.367 56.287 -0.158 0.000 0.973 453 K CB -0.156 32.284 32.500 -0.100 0.000 0.767 453 K HN 0.339 nan 8.250 nan 0.000 0.475 454 N N 1.394 119.904 118.700 -0.316 0.000 2.251 454 N HA -0.011 4.739 4.740 0.018 0.000 0.217 454 N C 1.167 176.513 175.510 -0.274 0.000 1.124 454 N CA 0.068 52.908 53.050 -0.350 0.000 0.843 454 N CB 1.128 39.253 38.487 -0.603 0.000 1.024 454 N HN 0.021 nan 8.380 nan 0.000 0.501 455 V N 1.207 120.967 119.914 -0.257 0.000 2.427 455 V HA -0.213 3.918 4.120 0.018 0.000 0.248 455 V C 2.316 178.283 176.094 -0.211 0.000 1.051 455 V CA 1.882 64.054 62.300 -0.212 0.000 1.048 455 V CB -0.107 31.591 31.823 -0.208 0.000 0.666 455 V HN 0.297 nan 8.190 nan 0.000 0.456 456 E N -0.120 119.885 120.200 -0.326 0.000 2.097 456 E HA -0.317 4.044 4.350 0.018 0.000 0.196 456 E C 2.441 178.968 176.600 -0.122 0.000 1.000 456 E CA 1.967 58.227 56.400 -0.234 0.000 0.804 456 E CB -0.253 29.311 29.700 -0.226 0.000 0.740 456 E HN 0.587 nan 8.360 nan 0.000 0.454 457 R N -0.242 120.183 120.500 -0.125 0.000 2.093 457 R HA 0.016 4.367 4.340 0.018 0.000 0.224 457 R C 2.221 178.480 176.300 -0.068 0.000 1.101 457 R CA 0.805 56.854 56.100 -0.086 0.000 0.979 457 R CB 0.067 30.312 30.300 -0.091 0.000 0.877 457 R HN 0.250 nan 8.270 nan 0.000 0.441 458 L N 0.933 122.105 121.223 -0.085 0.000 2.477 458 L HA 0.127 4.478 4.340 0.018 0.000 0.220 458 L C 0.858 177.709 176.870 -0.031 0.000 1.106 458 L CA -0.142 54.665 54.840 -0.056 0.000 0.851 458 L CB 0.231 42.245 42.059 -0.075 0.000 0.994 458 L HN 0.134 nan 8.230 nan 0.000 0.462 459 S N 0.356 116.043 115.700 -0.023 0.000 2.562 459 S HA 0.300 4.781 4.470 0.018 0.000 0.281 459 S C 0.637 175.243 174.600 0.009 0.000 1.333 459 S CA -0.270 57.934 58.200 0.005 0.000 1.052 459 S CB 1.178 64.413 63.200 0.058 0.000 0.884 459 S HN 0.170 nan 8.310 nan 0.000 0.506 460 G N 0.000 108.818 108.800 0.030 0.000 5.446 460 G HA2 0.000 3.971 3.960 0.018 0.000 0.244 460 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 460 G CA 0.000 45.133 45.100 0.055 0.000 0.502 460 G HN 0.000 nan 8.290 nan 0.000 0.925