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 3aoi_1_G DATA FIRST_RESID 7 DATA SEQUENCE KAPVFTVRTQ GREYGEFVLE PLERGFGVTL GNPLRRILLS SIPGTAVTSV DATA SEQUENCE YIEDVLHEFS TIPGVKEDVV EIILNLKELV VRFLNPSLQT VTLLLKAEGP DATA SEQUENCE KEVKARDFLP VADVEIMNPD LHIATLEEGG RLNMEVRVDR GVGYVPAEKH DATA SEQUENCE GIKDRINAIP VDAVFSPVRR VAFQVEDTRL GQRTDLDKLT LRIWTDGSVT DATA SEQUENCE PLEALNQAVE ILREHLTYFS NPQA 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.593 176.600 -0.012 0.000 0.988 7 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 7 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 8 A N 1.430 124.250 122.820 -0.001 0.000 2.531 8 A HA 0.269 4.589 4.320 -0.000 0.000 0.236 8 A C -2.240 175.358 177.584 0.024 0.000 1.062 8 A CA -0.383 51.660 52.037 0.010 0.000 0.760 8 A CB -0.764 18.246 19.000 0.016 0.000 0.995 8 A HN 0.253 nan 8.150 nan 0.000 0.501 9 P HA 0.213 nan 4.420 nan 0.000 0.269 9 P C -0.645 176.716 177.300 0.103 0.000 1.263 9 P CA -0.071 63.068 63.100 0.064 0.000 0.813 9 P CB 0.523 32.263 31.700 0.067 0.000 0.868 10 V N 5.732 125.701 119.914 0.093 0.000 2.425 10 V HA -0.029 4.091 4.120 -0.000 0.000 0.276 10 V C 0.402 176.598 176.094 0.170 0.000 1.017 10 V CA 0.184 62.543 62.300 0.099 0.000 1.062 10 V CB -0.855 30.998 31.823 0.050 0.000 0.997 10 V HN 0.393 nan 8.190 nan 0.000 0.476 11 F N 6.674 126.641 119.950 0.028 0.000 2.351 11 F HA 0.428 4.955 4.527 -0.000 0.000 0.362 11 F C 0.846 176.679 175.800 0.054 0.000 1.131 11 F CA -0.964 57.062 58.000 0.044 0.000 1.187 11 F CB 0.421 39.441 39.000 0.034 0.000 1.434 11 F HN 0.597 nan 8.300 nan 0.000 0.553 12 T N 2.878 117.214 114.554 -0.364 0.000 2.909 12 T HA 0.724 5.074 4.350 -0.000 0.000 0.289 12 T C -0.586 173.799 174.700 -0.525 0.000 1.005 12 T CA -0.623 61.263 62.100 -0.358 0.000 1.084 12 T CB 1.518 70.284 68.868 -0.169 0.000 0.975 12 T HN 0.263 nan 8.240 nan 0.000 0.509 13 V N 3.394 123.083 119.914 -0.375 0.000 2.709 13 V HA 0.612 4.732 4.120 -0.000 0.000 0.308 13 V C -0.122 175.821 176.094 -0.251 0.000 1.062 13 V CA -1.044 61.086 62.300 -0.284 0.000 0.901 13 V CB 1.916 33.654 31.823 -0.143 0.000 1.003 13 V HN 0.922 nan 8.190 nan 0.000 0.425 14 R N 1.834 122.121 120.500 -0.356 0.000 2.545 14 R HA 0.528 4.868 4.340 -0.000 0.000 0.289 14 R C -0.872 175.180 176.300 -0.414 0.000 1.327 14 R CA -0.318 55.582 56.100 -0.333 0.000 1.040 14 R CB 1.950 32.046 30.300 -0.341 0.000 1.176 14 R HN 0.717 nan 8.270 nan 0.000 0.518 15 T N 2.055 116.451 114.554 -0.264 0.000 2.812 15 T HA 0.289 4.638 4.350 -0.000 0.000 0.282 15 T C -0.960 173.660 174.700 -0.134 0.000 0.990 15 T CA -0.587 61.387 62.100 -0.210 0.000 0.960 15 T CB 1.005 69.831 68.868 -0.069 0.000 0.948 15 T HN 0.270 nan 8.240 nan 0.000 0.438 16 Q N 3.166 122.894 119.800 -0.120 0.000 2.363 16 Q HA 0.566 4.906 4.340 -0.000 0.000 0.265 16 Q C 0.639 176.649 176.000 0.017 0.000 1.032 16 Q CA -0.206 55.568 55.803 -0.049 0.000 0.746 16 Q CB 1.149 29.855 28.738 -0.054 0.000 1.237 16 Q HN 1.212 nan 8.270 nan 0.000 0.475 17 G N 2.688 111.502 108.800 0.023 0.000 2.593 17 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.237 17 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.237 17 G C 0.094 175.026 174.900 0.054 0.000 1.312 17 G CA -0.053 45.074 45.100 0.045 0.000 0.896 17 G HN 0.617 nan 8.290 nan 0.000 0.574 18 R N 0.016 120.556 120.500 0.068 0.000 2.437 18 R HA 0.351 4.691 4.340 -0.000 0.000 0.257 18 R C 1.413 177.770 176.300 0.096 0.000 0.927 18 R CA 0.631 56.775 56.100 0.074 0.000 1.078 18 R CB 0.700 31.036 30.300 0.060 0.000 1.161 18 R HN 0.442 nan 8.270 nan 0.000 0.529 19 E N 0.695 120.965 120.200 0.116 0.000 2.079 19 E HA 0.100 4.450 4.350 -0.000 0.000 0.191 19 E C -0.280 176.417 176.600 0.161 0.000 0.961 19 E CA 0.700 57.192 56.400 0.153 0.000 0.823 19 E CB 0.221 30.026 29.700 0.176 0.000 0.789 19 E HN 0.215 nan 8.360 nan 0.000 0.459 20 Y N -0.407 119.874 120.300 -0.032 0.000 2.361 20 Y HA 0.558 5.108 4.550 -0.000 0.000 0.332 20 Y C -0.287 175.458 175.900 -0.257 0.000 1.101 20 Y CA -0.785 57.175 58.100 -0.234 0.000 1.137 20 Y CB 1.503 39.865 38.460 -0.163 0.000 1.207 20 Y HN 0.033 nan 8.280 nan 0.000 0.463 21 G N 5.660 114.472 108.800 0.020 0.000 2.513 21 G HA2 0.185 4.145 3.960 -0.000 0.000 0.282 21 G HA3 0.185 4.145 3.960 -0.000 0.000 0.282 21 G C -1.789 172.501 174.900 -1.017 0.000 1.397 21 G CA -0.652 44.157 45.100 -0.486 0.000 1.291 21 G HN 0.532 nan 8.290 nan 0.000 0.596 22 E N 1.259 120.771 120.200 -1.147 0.000 2.249 22 E HA 0.506 4.856 4.350 -0.000 0.000 0.280 22 E C -1.073 174.815 176.600 -1.186 0.000 1.016 22 E CA -0.195 55.663 56.400 -0.903 0.000 0.830 22 E CB 1.938 31.271 29.700 -0.613 0.000 1.081 22 E HN 0.300 nan 8.360 nan 0.000 0.395 23 F N 0.967 120.887 119.950 -0.049 0.000 2.579 23 F HA 0.252 4.779 4.527 -0.000 0.000 0.325 23 F C -0.143 175.689 175.800 0.054 0.000 1.162 23 F CA -0.868 57.131 58.000 -0.003 0.000 0.946 23 F CB 1.255 40.380 39.000 0.208 0.000 1.211 23 F HN 0.016 nan 8.300 nan 0.000 0.447 24 V N 4.532 124.509 119.914 0.105 0.000 2.547 24 V HA 0.640 4.760 4.120 -0.000 0.000 0.299 24 V C -0.705 175.508 176.094 0.197 0.000 1.040 24 V CA -0.834 61.532 62.300 0.111 0.000 0.913 24 V CB 2.191 34.020 31.823 0.010 0.000 0.992 24 V HN 0.645 nan 8.190 nan 0.000 0.449 25 L N 5.044 126.390 121.223 0.205 0.000 2.680 25 L HA 0.638 4.978 4.340 -0.000 0.000 0.260 25 L C -0.780 176.174 176.870 0.141 0.000 0.975 25 L CA 0.052 55.030 54.840 0.230 0.000 0.920 25 L CB 1.075 43.321 42.059 0.311 0.000 1.234 25 L HN 0.846 nan 8.230 nan 0.000 0.429 26 E N 4.234 124.494 120.200 0.100 0.000 2.433 26 E HA 0.689 5.039 4.350 -0.000 0.000 0.278 26 E C -3.199 173.427 176.600 0.043 0.000 0.976 26 E CA -2.120 54.317 56.400 0.062 0.000 0.793 26 E CB 2.113 31.841 29.700 0.045 0.000 1.311 26 E HN 0.241 nan 8.360 nan 0.000 0.460 27 P HA 0.526 nan 4.420 nan 0.000 0.281 27 P C -0.701 176.594 177.300 -0.009 0.000 1.281 27 P CA -0.585 62.518 63.100 0.006 0.000 0.811 27 P CB 0.704 32.396 31.700 -0.012 0.000 1.154 28 L N -1.387 119.819 121.223 -0.027 0.000 2.409 28 L HA 0.490 4.830 4.340 -0.000 0.000 0.255 28 L C 0.424 177.187 176.870 -0.177 0.000 1.027 28 L CA -1.104 53.690 54.840 -0.078 0.000 0.834 28 L CB 1.420 43.506 42.059 0.044 0.000 1.426 28 L HN 0.266 nan 8.230 nan 0.000 0.411 29 E N 0.554 120.464 120.200 -0.484 0.000 2.605 29 E HA 0.186 4.536 4.350 -0.000 0.000 0.255 29 E C -0.443 176.073 176.600 -0.139 0.000 1.369 29 E CA -0.538 55.563 56.400 -0.499 0.000 1.017 29 E CB 0.502 29.581 29.700 -1.036 0.000 1.086 29 E HN 0.384 nan 8.360 nan 0.000 0.605 30 R N -0.084 120.416 120.500 -0.000 0.000 2.473 30 R HA 0.046 4.386 4.340 -0.000 0.000 0.315 30 R C 0.822 177.303 176.300 0.301 0.000 0.972 30 R CA 0.807 56.987 56.100 0.133 0.000 1.047 30 R CB -0.433 29.929 30.300 0.102 0.000 0.932 30 R HN 0.824 nan 8.270 nan 0.000 0.411 31 G N 2.849 111.782 108.800 0.222 0.000 2.283 31 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.280 31 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.280 31 G C 0.195 175.247 174.900 0.254 0.000 1.029 31 G CA -0.031 45.189 45.100 0.200 0.000 0.840 31 G HN 0.594 nan 8.290 nan 0.000 0.505 32 F N 0.369 120.343 119.950 0.040 0.000 2.374 32 F HA 0.236 4.763 4.527 -0.000 0.000 0.291 32 F C 2.705 178.544 175.800 0.065 0.000 1.084 32 F CA 1.108 59.135 58.000 0.045 0.000 1.413 32 F CB -0.674 38.347 39.000 0.036 0.000 1.099 32 F HN 0.204 nan 8.300 nan 0.000 0.534 33 G N 0.422 109.377 108.800 0.259 0.000 2.505 33 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 33 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 33 G C 1.701 176.725 174.900 0.208 0.000 1.145 33 G CA 1.685 46.905 45.100 0.201 0.000 0.761 33 G HN 0.265 nan 8.290 nan 0.000 0.571 34 V N 0.364 120.384 119.914 0.176 0.000 2.427 34 V HA -0.131 3.989 4.120 -0.000 0.000 0.248 34 V C 2.934 179.112 176.094 0.141 0.000 1.051 34 V CA 2.173 64.594 62.300 0.202 0.000 1.048 34 V CB -1.222 30.680 31.823 0.131 0.000 0.666 34 V HN 0.327 nan 8.190 nan 0.000 0.456 35 T N 0.538 115.119 114.554 0.046 0.000 2.962 35 T HA 0.007 4.357 4.350 -0.000 0.000 0.270 35 T C 1.694 176.385 174.700 -0.014 0.000 1.088 35 T CA 1.365 63.440 62.100 -0.041 0.000 1.127 35 T CB -0.191 68.544 68.868 -0.221 0.000 0.883 35 T HN 0.337 nan 8.240 nan 0.000 0.493 36 L N -0.106 121.144 121.223 0.044 0.000 2.187 36 L HA 0.266 4.606 4.340 -0.000 0.000 0.197 36 L C 3.018 179.901 176.870 0.023 0.000 1.090 36 L CA 0.821 55.684 54.840 0.037 0.000 0.781 36 L CB -1.266 40.838 42.059 0.076 0.000 0.956 36 L HN 0.245 nan 8.230 nan 0.000 0.463 37 G N 0.770 109.632 108.800 0.103 0.000 2.672 37 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.218 37 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.218 37 G C 1.278 175.965 174.900 -0.357 0.000 1.238 37 G CA 1.731 46.840 45.100 0.014 0.000 0.791 37 G HN 0.403 nan 8.290 nan 0.000 0.606 38 N N 1.484 119.980 118.700 -0.340 0.000 2.037 38 N HA -0.090 4.650 4.740 -0.000 0.000 0.196 38 N C -0.088 175.292 175.510 -0.217 0.000 1.034 38 N CA 2.192 55.023 53.050 -0.365 0.000 0.861 38 N CB -0.859 37.592 38.487 -0.061 0.000 1.039 38 N HN 0.251 nan 8.380 nan 0.000 0.427 39 P HA -0.086 nan 4.420 nan 0.000 0.216 39 P C 1.414 178.650 177.300 -0.107 0.000 1.153 39 P CA 1.029 64.075 63.100 -0.089 0.000 0.848 39 P CB -0.008 31.657 31.700 -0.058 0.000 0.787 40 L N -1.048 120.105 121.223 -0.117 0.000 2.017 40 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 40 L C 2.779 179.579 176.870 -0.117 0.000 1.073 40 L CA 1.529 56.305 54.840 -0.106 0.000 0.745 40 L CB -0.667 41.339 42.059 -0.089 0.000 0.894 40 L HN -0.098 nan 8.230 nan 0.000 0.432 41 R N 0.679 121.068 120.500 -0.185 0.000 2.132 41 R HA -0.231 4.109 4.340 -0.000 0.000 0.233 41 R C 2.475 178.713 176.300 -0.104 0.000 1.125 41 R CA 2.111 58.103 56.100 -0.179 0.000 0.914 41 R CB -0.265 29.824 30.300 -0.352 0.000 0.845 41 R HN 0.221 nan 8.270 nan 0.000 0.431 42 R N 0.001 120.437 120.500 -0.107 0.000 2.174 42 R HA -0.186 4.154 4.340 -0.000 0.000 0.253 42 R C 2.267 178.538 176.300 -0.048 0.000 1.165 42 R CA 1.717 57.779 56.100 -0.062 0.000 0.984 42 R CB -0.481 29.785 30.300 -0.057 0.000 0.873 42 R HN 0.364 nan 8.270 nan 0.000 0.456 43 I N 0.939 121.470 120.570 -0.065 0.000 2.162 43 I HA -0.192 3.978 4.170 -0.000 0.000 0.238 43 I C 2.386 178.482 176.117 -0.035 0.000 1.076 43 I CA 1.197 62.459 61.300 -0.064 0.000 1.353 43 I CB -1.138 36.808 38.000 -0.090 0.000 1.063 43 I HN 0.139 nan 8.210 nan 0.000 0.408 44 L N 0.241 121.444 121.223 -0.032 0.000 2.357 44 L HA -0.214 4.126 4.340 -0.000 0.000 0.220 44 L C 2.217 179.103 176.870 0.026 0.000 1.123 44 L CA 1.157 55.995 54.840 -0.003 0.000 0.782 44 L CB -0.418 41.644 42.059 0.004 0.000 0.910 44 L HN 0.272 nan 8.230 nan 0.000 0.442 45 L N -3.287 117.949 121.223 0.022 0.000 2.642 45 L HA 0.111 4.451 4.340 -0.000 0.000 0.233 45 L C 2.158 179.063 176.870 0.059 0.000 1.077 45 L CA 0.230 55.099 54.840 0.048 0.000 0.879 45 L CB 0.187 42.270 42.059 0.039 0.000 1.151 45 L HN -0.001 nan 8.230 nan 0.000 0.495 46 S N -1.582 114.140 115.700 0.037 0.000 2.575 46 S HA 0.041 4.511 4.470 -0.000 0.000 0.230 46 S C 1.897 176.515 174.600 0.029 0.000 1.062 46 S CA 0.703 58.931 58.200 0.046 0.000 0.913 46 S CB 0.378 63.597 63.200 0.033 0.000 0.837 46 S HN 0.212 nan 8.310 nan 0.000 0.487 47 S N 0.770 116.473 115.700 0.005 0.000 2.371 47 S HA 0.248 4.718 4.470 -0.000 0.000 0.219 47 S C 0.438 175.035 174.600 -0.005 0.000 1.040 47 S CA 0.062 58.256 58.200 -0.010 0.000 0.958 47 S CB -0.405 62.771 63.200 -0.040 0.000 0.860 47 S HN 0.384 nan 8.310 nan 0.000 0.487 48 I N 4.090 124.662 120.570 0.003 0.000 2.996 48 I HA 0.030 4.200 4.170 -0.000 0.000 0.310 48 I C -2.042 174.081 176.117 0.009 0.000 1.225 48 I CA -1.144 60.162 61.300 0.009 0.000 1.442 48 I CB -0.019 37.996 38.000 0.025 0.000 1.334 48 I HN 0.236 nan 8.210 nan 0.000 0.550 49 P HA 0.418 nan 4.420 nan 0.000 0.290 49 P C -0.165 177.138 177.300 0.005 0.000 1.276 49 P CA -0.141 62.939 63.100 -0.033 0.000 0.808 49 P CB 2.038 33.714 31.700 -0.039 0.000 0.966 50 G N 1.982 110.795 108.800 0.021 0.000 2.726 50 G HA2 0.639 4.599 3.960 -0.000 0.000 0.198 50 G HA3 0.639 4.599 3.960 -0.000 0.000 0.198 50 G C -1.311 173.672 174.900 0.138 0.000 1.195 50 G CA -0.338 44.803 45.100 0.068 0.000 0.951 50 G HN 0.531 nan 8.290 nan 0.000 0.532 51 T N -1.040 113.603 114.554 0.148 0.000 2.864 51 T HA 0.857 5.207 4.350 -0.000 0.000 0.299 51 T C -0.729 174.011 174.700 0.067 0.000 1.166 51 T CA 0.007 62.205 62.100 0.163 0.000 1.007 51 T CB 1.771 70.544 68.868 -0.157 0.000 1.219 51 T HN 2.064 nan 8.240 nan 0.000 0.506 52 A N 0.665 123.459 122.820 -0.043 0.000 2.599 52 A HA 0.658 4.978 4.320 -0.000 0.000 0.294 52 A C -1.089 176.359 177.584 -0.227 0.000 1.055 52 A CA -0.812 51.072 52.037 -0.256 0.000 0.683 52 A CB 0.925 19.563 19.000 -0.603 0.000 1.278 52 A HN 0.793 nan 8.150 nan 0.000 0.412 53 V N 1.988 121.785 119.914 -0.196 0.000 2.572 53 V HA 0.296 4.416 4.120 -0.000 0.000 0.291 53 V C 1.188 177.175 176.094 -0.179 0.000 1.039 53 V CA 0.947 63.166 62.300 -0.136 0.000 1.055 53 V CB 0.790 32.557 31.823 -0.093 0.000 0.969 53 V HN 1.057 nan 8.190 nan 0.000 0.482 54 T N 2.320 116.795 114.554 -0.132 0.000 2.980 54 T HA 0.082 4.432 4.350 -0.000 0.000 0.239 54 T C 0.651 175.341 174.700 -0.016 0.000 1.011 54 T CA 0.409 62.402 62.100 -0.179 0.000 1.171 54 T CB 0.237 68.994 68.868 -0.185 0.000 0.873 54 T HN 0.550 nan 8.240 nan 0.000 0.431 55 S N 0.222 115.938 115.700 0.027 0.000 2.548 55 S HA 0.714 5.184 4.470 -0.000 0.000 0.286 55 S C -0.985 173.661 174.600 0.075 0.000 1.098 55 S CA -0.688 57.555 58.200 0.071 0.000 0.930 55 S CB 2.074 65.327 63.200 0.088 0.000 1.070 55 S HN 0.121 nan 8.310 nan 0.000 0.480 56 V N 2.790 122.757 119.914 0.088 0.000 2.960 56 V HA 0.642 4.762 4.120 -0.000 0.000 0.315 56 V C -1.550 174.652 176.094 0.180 0.000 1.087 56 V CA -0.704 61.663 62.300 0.113 0.000 0.982 56 V CB 1.900 33.767 31.823 0.074 0.000 1.039 56 V HN 0.851 nan 8.190 nan 0.000 0.437 57 Y N 3.214 123.531 120.300 0.029 0.000 2.301 57 Y HA 0.659 5.209 4.550 -0.000 0.000 0.325 57 Y C -1.431 174.476 175.900 0.012 0.000 1.103 57 Y CA -1.374 56.736 58.100 0.017 0.000 1.182 57 Y CB 1.061 39.532 38.460 0.018 0.000 1.139 57 Y HN 0.485 nan 8.280 nan 0.000 0.443 58 I N 6.786 127.132 120.570 -0.373 0.000 2.304 58 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 58 I C 1.233 176.944 176.117 -0.677 0.000 1.018 58 I CA -0.221 60.797 61.300 -0.469 0.000 1.260 58 I CB 1.292 39.177 38.000 -0.191 0.000 1.390 58 I HN 0.779 nan 8.210 nan 0.000 0.475 59 E N 4.512 124.203 120.200 -0.849 0.000 2.110 59 E HA -0.360 3.990 4.350 -0.000 0.000 0.225 59 E C 0.579 177.113 176.600 -0.111 0.000 1.063 59 E CA 2.437 58.558 56.400 -0.465 0.000 0.906 59 E CB -0.471 29.098 29.700 -0.218 0.000 0.795 59 E HN 0.726 nan 8.360 nan 0.000 0.479 60 D N 0.823 121.165 120.400 -0.096 0.000 2.371 60 D HA 0.010 4.650 4.640 -0.000 0.000 0.221 60 D C 0.429 176.718 176.300 -0.018 0.000 0.986 60 D CA 0.274 54.254 54.000 -0.032 0.000 0.899 60 D CB -0.067 40.713 40.800 -0.033 0.000 0.902 60 D HN 0.081 nan 8.370 nan 0.000 0.530 61 V N 1.186 121.079 119.914 -0.035 0.000 2.546 61 V HA 0.152 4.272 4.120 -0.000 0.000 0.284 61 V C 0.936 177.042 176.094 0.019 0.000 1.050 61 V CA -0.539 61.757 62.300 -0.007 0.000 0.981 61 V CB 1.482 33.293 31.823 -0.021 0.000 0.990 61 V HN 0.012 nan 8.190 nan 0.000 0.474 62 L N 2.918 124.134 121.223 -0.012 0.000 2.453 62 L HA 0.473 4.813 4.340 -0.000 0.000 0.190 62 L C 1.099 177.900 176.870 -0.115 0.000 1.093 62 L CA 0.726 55.511 54.840 -0.093 0.000 0.834 62 L CB -0.872 41.067 42.059 -0.200 0.000 1.090 62 L HN 0.509 nan 8.230 nan 0.000 0.489 63 H N 0.292 119.396 119.070 0.056 0.000 2.497 63 H HA 0.263 4.819 4.556 -0.000 0.000 0.331 63 H C 0.460 175.780 175.328 -0.012 0.000 1.457 63 H CA 0.010 56.094 56.048 0.060 0.000 1.459 63 H CB 1.369 31.213 29.762 0.138 0.000 1.728 63 H HN 0.226 nan 8.280 nan 0.000 0.691 64 E N 0.224 120.451 120.200 0.045 0.000 2.190 64 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 64 E C -0.469 175.867 176.600 -0.440 0.000 0.978 64 E CA 0.347 56.546 56.400 -0.335 0.000 0.839 64 E CB 0.271 29.552 29.700 -0.700 0.000 0.787 64 E HN 0.261 nan 8.360 nan 0.000 0.473 65 F N 1.091 121.080 119.950 0.066 0.000 2.308 65 F HA 0.355 4.882 4.527 -0.000 0.000 0.370 65 F C 0.188 176.019 175.800 0.050 0.000 1.100 65 F CA -0.683 57.339 58.000 0.037 0.000 1.108 65 F CB 1.272 40.274 39.000 0.003 0.000 1.293 65 F HN -0.094 nan 8.300 nan 0.000 0.478 66 S N 0.508 116.310 115.700 0.169 0.000 3.211 66 S HA 0.819 5.289 4.470 -0.000 0.000 0.320 66 S C -0.727 173.920 174.600 0.079 0.000 1.225 66 S CA -0.708 57.567 58.200 0.126 0.000 1.044 66 S CB 1.987 65.256 63.200 0.116 0.000 1.410 66 S HN 0.535 nan 8.310 nan 0.000 0.640 67 T N 0.280 114.867 114.554 0.056 0.000 3.578 67 T HA 0.488 4.838 4.350 -0.000 0.000 0.343 67 T C -1.844 172.870 174.700 0.023 0.000 1.126 67 T CA -0.668 61.453 62.100 0.036 0.000 1.092 67 T CB 0.305 69.195 68.868 0.036 0.000 1.160 67 T HN 0.654 nan 8.240 nan 0.000 0.469 68 I N 6.329 126.905 120.570 0.011 0.000 2.312 68 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 68 I C -2.102 174.015 176.117 -0.001 0.000 1.031 68 I CA -2.382 58.917 61.300 -0.001 0.000 1.293 68 I CB 1.393 39.383 38.000 -0.016 0.000 1.403 68 I HN 0.423 nan 8.210 nan 0.000 0.484 69 P HA 0.046 nan 4.420 nan 0.000 0.267 69 P C 0.890 178.186 177.300 -0.006 0.000 1.200 69 P CA 0.623 63.722 63.100 -0.000 0.000 0.772 69 P CB 0.649 32.349 31.700 -0.000 0.000 0.855 70 G N 0.645 109.444 108.800 -0.003 0.000 2.179 70 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.260 70 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.260 70 G C -0.112 174.786 174.900 -0.005 0.000 0.977 70 G CA -0.034 45.062 45.100 -0.006 0.000 0.641 70 G HN 0.540 nan 8.290 nan 0.000 0.533 71 V N 1.335 121.249 119.914 -0.001 0.000 2.419 71 V HA 0.392 4.512 4.120 -0.000 0.000 0.287 71 V C 1.375 177.477 176.094 0.014 0.000 1.017 71 V CA 0.068 62.371 62.300 0.005 0.000 0.844 71 V CB 1.451 33.273 31.823 -0.002 0.000 1.011 71 V HN 0.351 nan 8.190 nan 0.000 0.429 72 K N 2.910 123.323 120.400 0.022 0.000 2.020 72 K HA -0.122 4.198 4.320 -0.000 0.000 0.212 72 K C 0.843 177.457 176.600 0.022 0.000 1.050 72 K CA 1.337 57.637 56.287 0.021 0.000 0.929 72 K CB 0.250 32.766 32.500 0.025 0.000 0.714 72 K HN 0.717 nan 8.250 nan 0.000 0.443 73 E N 1.965 122.184 120.200 0.032 0.000 2.437 73 E HA -0.043 4.307 4.350 -0.000 0.000 0.263 73 E C -0.526 176.088 176.600 0.024 0.000 1.030 73 E CA 0.347 56.766 56.400 0.030 0.000 0.934 73 E CB 0.417 30.146 29.700 0.049 0.000 0.943 73 E HN 0.212 nan 8.360 nan 0.000 0.444 74 D N -0.064 120.350 120.400 0.024 0.000 2.277 74 D HA 0.115 4.755 4.640 -0.000 0.000 0.250 74 D C 1.206 177.516 176.300 0.017 0.000 1.032 74 D CA -0.548 53.468 54.000 0.026 0.000 0.947 74 D CB 1.598 42.420 40.800 0.038 0.000 1.159 74 D HN 0.044 nan 8.370 nan 0.000 0.460 75 V N 1.552 121.473 119.914 0.011 0.000 2.317 75 V HA -0.267 3.853 4.120 -0.000 0.000 0.251 75 V C 2.189 178.267 176.094 -0.027 0.000 1.065 75 V CA 1.539 63.832 62.300 -0.011 0.000 1.049 75 V CB -0.667 31.143 31.823 -0.021 0.000 0.651 75 V HN 0.496 nan 8.190 nan 0.000 0.450 76 V N 0.155 120.049 119.914 -0.033 0.000 2.233 76 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 76 V C 2.551 178.639 176.094 -0.009 0.000 1.050 76 V CA 2.388 64.662 62.300 -0.042 0.000 1.010 76 V CB -0.860 30.959 31.823 -0.006 0.000 0.637 76 V HN 0.625 nan 8.190 nan 0.000 0.444 77 E N 0.572 120.777 120.200 0.009 0.000 2.118 77 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 77 E C 1.842 178.455 176.600 0.022 0.000 0.992 77 E CA 1.706 58.115 56.400 0.015 0.000 0.804 77 E CB -0.439 29.270 29.700 0.016 0.000 0.741 77 E HN 0.661 nan 8.360 nan 0.000 0.458 78 I N 0.450 121.032 120.570 0.021 0.000 2.163 78 I HA -0.195 3.975 4.170 -0.000 0.000 0.240 78 I C 2.469 178.603 176.117 0.028 0.000 1.081 78 I CA 1.240 62.559 61.300 0.032 0.000 1.353 78 I CB -0.596 37.417 38.000 0.022 0.000 1.054 78 I HN 0.225 nan 8.210 nan 0.000 0.407 79 I N -0.822 119.753 120.570 0.008 0.000 2.454 79 I HA -0.228 3.942 4.170 -0.000 0.000 0.254 79 I C 2.245 178.365 176.117 0.005 0.000 1.156 79 I CA 1.571 62.873 61.300 0.003 0.000 1.433 79 I CB -0.427 37.560 38.000 -0.023 0.000 1.082 79 I HN 0.082 nan 8.210 nan 0.000 0.432 80 L N 1.569 122.797 121.223 0.008 0.000 1.973 80 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 80 L C 2.352 179.234 176.870 0.020 0.000 1.073 80 L CA 1.792 56.640 54.840 0.012 0.000 0.746 80 L CB -1.156 40.911 42.059 0.013 0.000 0.891 80 L HN 0.269 nan 8.230 nan 0.000 0.433 81 N N -0.340 118.379 118.700 0.032 0.000 2.132 81 N HA -0.231 4.509 4.740 -0.000 0.000 0.191 81 N C 1.851 177.386 175.510 0.042 0.000 1.015 81 N CA 1.566 54.644 53.050 0.047 0.000 0.864 81 N CB -0.536 37.998 38.487 0.078 0.000 1.006 81 N HN 0.303 nan 8.380 nan 0.000 0.430 82 L N 1.068 122.315 121.223 0.040 0.000 2.131 82 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 82 L C 2.094 178.954 176.870 -0.016 0.000 1.092 82 L CA 1.179 56.034 54.840 0.026 0.000 0.759 82 L CB -0.296 41.785 42.059 0.037 0.000 0.903 82 L HN 0.166 nan 8.230 nan 0.000 0.435 83 K N -0.033 120.357 120.400 -0.016 0.000 2.103 83 K HA -0.254 4.066 4.320 -0.000 0.000 0.207 83 K C 1.997 178.579 176.600 -0.030 0.000 1.048 83 K CA 1.644 57.909 56.287 -0.035 0.000 0.930 83 K CB -0.190 32.304 32.500 -0.011 0.000 0.716 83 K HN 0.229 nan 8.250 nan 0.000 0.444 84 E N 1.260 121.455 120.200 -0.009 0.000 2.204 84 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 84 E C 0.210 176.799 176.600 -0.019 0.000 0.989 84 E CA 0.109 56.507 56.400 -0.004 0.000 0.824 84 E CB 0.010 29.718 29.700 0.012 0.000 0.756 84 E HN 0.041 nan 8.360 nan 0.000 0.477 85 L N 1.307 122.510 121.223 -0.033 0.000 2.540 85 L HA 0.070 4.410 4.340 -0.000 0.000 0.276 85 L C -0.643 176.174 176.870 -0.088 0.000 1.212 85 L CA 0.470 55.272 54.840 -0.065 0.000 0.893 85 L CB 1.190 43.186 42.059 -0.106 0.000 1.138 85 L HN -0.007 nan 8.230 nan 0.000 0.491 86 V N 7.539 127.401 119.914 -0.086 0.000 2.326 86 V HA 0.577 4.697 4.120 -0.000 0.000 0.281 86 V C -0.432 175.580 176.094 -0.138 0.000 1.015 86 V CA -0.292 61.950 62.300 -0.096 0.000 0.823 86 V CB 1.543 33.334 31.823 -0.053 0.000 1.009 86 V HN 0.735 nan 8.190 nan 0.000 0.436 87 V N 4.307 124.096 119.914 -0.210 0.000 2.850 87 V HA 0.745 4.865 4.120 -0.000 0.000 0.315 87 V C -0.176 175.702 176.094 -0.361 0.000 1.064 87 V CA -1.014 61.113 62.300 -0.288 0.000 0.979 87 V CB 1.755 33.355 31.823 -0.372 0.000 1.039 87 V HN 0.922 nan 8.190 nan 0.000 0.452 88 R N 1.617 121.917 120.500 -0.335 0.000 2.483 88 R HA 0.576 4.916 4.340 -0.000 0.000 0.303 88 R C -1.645 174.542 176.300 -0.189 0.000 0.987 88 R CA -0.518 55.425 56.100 -0.262 0.000 0.881 88 R CB 1.271 31.508 30.300 -0.105 0.000 1.177 88 R HN 0.709 nan 8.270 nan 0.000 0.451 89 F N 2.842 122.791 119.950 -0.002 0.000 2.378 89 F HA 0.220 4.747 4.527 -0.000 0.000 0.319 89 F C 1.167 176.965 175.800 -0.003 0.000 1.155 89 F CA -0.715 57.283 58.000 -0.004 0.000 1.157 89 F CB 0.725 39.722 39.000 -0.006 0.000 1.252 89 F HN 0.436 nan 8.300 nan 0.000 0.550 90 L N 1.173 122.528 121.223 0.221 0.000 2.575 90 L HA 0.288 4.628 4.340 -0.000 0.000 0.228 90 L C -0.543 176.371 176.870 0.074 0.000 1.075 90 L CA 0.606 55.512 54.840 0.109 0.000 0.867 90 L CB -0.450 41.655 42.059 0.077 0.000 1.097 90 L HN 0.818 nan 8.230 nan 0.000 0.485 91 N N -4.212 114.524 118.700 0.060 0.000 2.710 91 N HA 0.377 5.117 4.740 -0.000 0.000 0.257 91 N C -2.541 172.955 175.510 -0.024 0.000 1.327 91 N CA -1.343 51.717 53.050 0.016 0.000 0.861 91 N CB 0.315 38.803 38.487 0.002 0.000 1.532 91 N HN -0.411 nan 8.380 nan 0.000 0.499 92 P HA -0.205 nan 4.420 nan 0.000 0.218 92 P C 0.657 177.906 177.300 -0.085 0.000 1.152 92 P CA 1.632 64.703 63.100 -0.049 0.000 0.857 92 P CB 0.074 31.754 31.700 -0.033 0.000 0.787 93 S N -0.978 114.674 115.700 -0.080 0.000 2.440 93 S HA -0.097 4.373 4.470 -0.000 0.000 0.238 93 S C 0.960 175.468 174.600 -0.152 0.000 1.010 93 S CA 0.766 58.910 58.200 -0.093 0.000 0.972 93 S CB -0.731 62.428 63.200 -0.069 0.000 0.774 93 S HN 0.188 nan 8.310 nan 0.000 0.501 94 L N 2.117 123.200 121.223 -0.232 0.000 2.475 94 L HA 0.252 4.592 4.340 -0.000 0.000 0.253 94 L C 0.881 177.427 176.870 -0.539 0.000 1.137 94 L CA -0.380 54.194 54.840 -0.444 0.000 1.058 94 L CB 0.576 42.239 42.059 -0.661 0.000 1.382 94 L HN 0.123 nan 8.230 nan 0.000 0.416 95 Q N -0.110 119.502 119.800 -0.314 0.000 2.089 95 Q HA 0.015 4.355 4.340 -0.000 0.000 0.195 95 Q C 0.886 176.770 176.000 -0.194 0.000 0.963 95 Q CA 0.830 56.506 55.803 -0.211 0.000 0.834 95 Q CB 0.282 28.950 28.738 -0.118 0.000 0.906 95 Q HN 0.430 nan 8.270 nan 0.000 0.452 96 T N 0.417 114.863 114.554 -0.180 0.000 2.890 96 T HA 0.554 4.904 4.350 -0.000 0.000 0.295 96 T C -1.578 173.064 174.700 -0.097 0.000 0.993 96 T CA -0.626 61.423 62.100 -0.085 0.000 0.979 96 T CB 0.851 69.704 68.868 -0.025 0.000 0.967 96 T HN -0.093 nan 8.240 nan 0.000 0.441 97 V N 5.092 124.989 119.914 -0.028 0.000 2.495 97 V HA 0.498 4.618 4.120 -0.000 0.000 0.298 97 V C 0.384 176.528 176.094 0.083 0.000 1.031 97 V CA -0.753 61.558 62.300 0.018 0.000 0.871 97 V CB 2.104 33.970 31.823 0.071 0.000 0.988 97 V HN 0.962 nan 8.190 nan 0.000 0.432 98 T N 6.465 121.056 114.554 0.062 0.000 2.762 98 T HA 0.476 4.826 4.350 -0.000 0.000 0.303 98 T C -0.219 174.539 174.700 0.097 0.000 0.977 98 T CA -0.210 61.937 62.100 0.078 0.000 0.961 98 T CB 0.381 69.291 68.868 0.070 0.000 0.944 98 T HN 0.235 nan 8.240 nan 0.000 0.481 99 L N 4.545 125.829 121.223 0.102 0.000 2.397 99 L HA 0.466 4.806 4.340 -0.000 0.000 0.271 99 L C -0.188 176.842 176.870 0.266 0.000 1.148 99 L CA 0.185 55.112 54.840 0.145 0.000 0.825 99 L CB 0.496 42.536 42.059 -0.032 0.000 1.117 99 L HN 0.497 nan 8.230 nan 0.000 0.456 100 L N 5.059 126.454 121.223 0.287 0.000 2.362 100 L HA 0.745 5.085 4.340 -0.000 0.000 0.271 100 L C -0.850 176.103 176.870 0.139 0.000 1.002 100 L CA -0.656 54.301 54.840 0.196 0.000 0.818 100 L CB 2.061 44.189 42.059 0.115 0.000 1.298 100 L HN 0.459 nan 8.230 nan 0.000 0.420 101 L N 2.937 124.136 121.223 -0.040 0.000 2.565 101 L HA 0.535 4.875 4.340 -0.000 0.000 0.261 101 L C -1.639 175.103 176.870 -0.213 0.000 0.932 101 L CA -0.383 54.307 54.840 -0.250 0.000 0.878 101 L CB 2.122 43.680 42.059 -0.835 0.000 1.333 101 L HN 0.677 nan 8.230 nan 0.000 0.409 102 K N 4.234 124.535 120.400 -0.164 0.000 2.541 102 K HA 0.880 5.200 4.320 -0.000 0.000 0.250 102 K C -1.792 174.738 176.600 -0.118 0.000 0.950 102 K CA -0.307 55.902 56.287 -0.129 0.000 0.805 102 K CB 2.097 34.548 32.500 -0.081 0.000 1.166 102 K HN 0.713 nan 8.250 nan 0.000 0.430 103 A N 3.688 126.437 122.820 -0.118 0.000 2.486 103 A HA 0.643 4.963 4.320 -0.000 0.000 0.300 103 A C -1.444 176.094 177.584 -0.077 0.000 1.048 103 A CA -0.697 51.282 52.037 -0.097 0.000 0.696 103 A CB 1.609 20.540 19.000 -0.116 0.000 1.278 103 A HN 0.754 nan 8.150 nan 0.000 0.405 104 E N -0.087 120.078 120.200 -0.059 0.000 2.393 104 E HA 0.726 5.076 4.350 -0.000 0.000 0.265 104 E C 0.506 177.083 176.600 -0.038 0.000 0.941 104 E CA 0.366 56.738 56.400 -0.047 0.000 0.801 104 E CB 1.865 31.543 29.700 -0.038 0.000 1.313 104 E HN 1.920 nan 8.360 nan 0.000 0.435 105 G N 0.797 109.578 108.800 -0.031 0.000 2.645 105 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.246 105 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.246 105 G C -2.224 172.662 174.900 -0.023 0.000 1.322 105 G CA -0.680 44.405 45.100 -0.024 0.000 0.898 105 G HN 0.481 nan 8.290 nan 0.000 0.573 106 P HA 0.219 nan 4.420 nan 0.000 0.238 106 P C -0.092 177.198 177.300 -0.017 0.000 1.714 106 P CA 0.815 63.907 63.100 -0.014 0.000 0.908 106 P CB -0.565 31.130 31.700 -0.009 0.000 1.893 107 K N -1.195 119.189 120.400 -0.027 0.000 2.395 107 K HA 0.484 4.804 4.320 -0.000 0.000 0.247 107 K C -0.667 175.903 176.600 -0.050 0.000 0.973 107 K CA -0.966 55.300 56.287 -0.036 0.000 0.828 107 K CB 2.152 34.626 32.500 -0.044 0.000 1.272 107 K HN -0.098 nan 8.250 nan 0.000 0.439 108 E N 1.567 121.729 120.200 -0.063 0.000 2.229 108 E HA 0.156 4.506 4.350 -0.000 0.000 0.283 108 E C -0.672 175.830 176.600 -0.163 0.000 1.030 108 E CA -0.786 55.545 56.400 -0.116 0.000 0.836 108 E CB 1.823 31.457 29.700 -0.111 0.000 1.068 108 E HN 0.306 nan 8.360 nan 0.000 0.401 109 V N 4.685 124.471 119.914 -0.214 0.000 2.353 109 V HA 0.168 4.288 4.120 -0.000 0.000 0.264 109 V C 0.365 176.330 176.094 -0.216 0.000 1.049 109 V CA -0.350 61.833 62.300 -0.195 0.000 0.896 109 V CB 0.210 31.927 31.823 -0.177 0.000 1.025 109 V HN 0.493 nan 8.190 nan 0.000 0.475 110 K N 2.775 123.090 120.400 -0.142 0.000 2.132 110 K HA 0.670 4.990 4.320 -0.000 0.000 0.241 110 K C 1.251 177.875 176.600 0.041 0.000 1.000 110 K CA -0.263 55.981 56.287 -0.071 0.000 0.911 110 K CB 1.611 34.085 32.500 -0.044 0.000 1.093 110 K HN 0.564 nan 8.250 nan 0.000 0.460 111 A N 1.168 124.067 122.820 0.132 0.000 2.172 111 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 111 A C 1.601 179.368 177.584 0.306 0.000 1.154 111 A CA 1.145 53.365 52.037 0.305 0.000 0.701 111 A CB -0.266 18.826 19.000 0.153 0.000 0.789 111 A HN 0.609 nan 8.150 nan 0.000 0.465 112 R N -0.921 119.670 120.500 0.152 0.000 2.297 112 R HA -0.015 4.325 4.340 -0.000 0.000 0.197 112 R C 0.917 177.280 176.300 0.105 0.000 0.943 112 R CA 0.866 57.034 56.100 0.114 0.000 1.038 112 R CB -0.105 30.229 30.300 0.056 0.000 0.957 112 R HN 0.532 nan 8.270 nan 0.000 0.484 113 D N -0.221 120.223 120.400 0.074 0.000 2.355 113 D HA -0.045 4.595 4.640 -0.000 0.000 0.218 113 D C -0.351 175.931 176.300 -0.030 0.000 1.004 113 D CA 0.177 54.165 54.000 -0.020 0.000 0.880 113 D CB 0.149 40.880 40.800 -0.115 0.000 0.911 113 D HN -0.092 nan 8.370 nan 0.000 0.528 114 F N 0.853 120.796 119.950 -0.011 0.000 2.484 114 F HA 0.174 4.701 4.527 -0.000 0.000 0.360 114 F C 0.415 176.217 175.800 0.003 0.000 1.101 114 F CA -1.054 56.944 58.000 -0.003 0.000 1.251 114 F CB 0.466 39.468 39.000 0.003 0.000 1.132 114 F HN -0.121 nan 8.300 nan 0.000 0.570 115 L N 3.354 124.679 121.223 0.171 0.000 2.462 115 L HA 0.400 4.740 4.340 -0.000 0.000 0.272 115 L C -2.515 174.425 176.870 0.117 0.000 1.166 115 L CA -1.855 53.050 54.840 0.108 0.000 0.880 115 L CB -0.999 41.102 42.059 0.070 0.000 1.142 115 L HN 0.314 nan 8.230 nan 0.000 0.473 116 P HA 0.024 nan 4.420 nan 0.000 0.261 116 P C -0.581 176.758 177.300 0.064 0.000 1.165 116 P CA 0.182 63.324 63.100 0.069 0.000 0.759 116 P CB 0.518 32.249 31.700 0.051 0.000 0.772 117 V N 2.910 122.863 119.914 0.064 0.000 2.732 117 V HA 0.409 4.529 4.120 -0.000 0.000 0.310 117 V C 1.353 177.479 176.094 0.054 0.000 1.053 117 V CA 0.022 62.359 62.300 0.062 0.000 0.957 117 V CB 1.241 33.111 31.823 0.078 0.000 1.018 117 V HN 0.685 nan 8.190 nan 0.000 0.452 118 A N 3.002 125.847 122.820 0.042 0.000 1.859 118 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 118 A C 1.316 178.924 177.584 0.041 0.000 1.242 118 A CA 2.680 54.737 52.037 0.034 0.000 0.661 118 A CB -0.707 18.305 19.000 0.021 0.000 0.842 118 A HN 0.971 nan 8.150 nan 0.000 0.455 119 D N -1.559 118.870 120.400 0.049 0.000 2.368 119 D HA 0.343 4.983 4.640 -0.000 0.000 0.218 119 D C -0.216 176.159 176.300 0.125 0.000 1.112 119 D CA -0.064 53.975 54.000 0.065 0.000 0.834 119 D CB 0.293 41.118 40.800 0.042 0.000 0.953 119 D HN 0.191 nan 8.370 nan 0.000 0.505 120 V N 0.735 120.732 119.914 0.139 0.000 2.532 120 V HA 0.375 4.495 4.120 -0.000 0.000 0.295 120 V C 0.043 176.182 176.094 0.076 0.000 1.041 120 V CA -0.966 61.444 62.300 0.183 0.000 0.926 120 V CB 1.994 33.955 31.823 0.229 0.000 0.992 120 V HN 0.065 nan 8.190 nan 0.000 0.457 121 E N 3.025 123.241 120.200 0.025 0.000 2.222 121 E HA 0.593 4.943 4.350 -0.000 0.000 0.267 121 E C -1.732 174.837 176.600 -0.051 0.000 0.884 121 E CA -0.882 55.515 56.400 -0.005 0.000 0.764 121 E CB 1.867 31.567 29.700 0.000 0.000 1.169 121 E HN 0.574 nan 8.360 nan 0.000 0.413 122 I N 5.768 126.315 120.570 -0.039 0.000 2.347 122 I HA 0.122 4.292 4.170 -0.000 0.000 0.283 122 I C 0.828 176.924 176.117 -0.035 0.000 1.058 122 I CA -0.197 61.067 61.300 -0.060 0.000 1.202 122 I CB 0.931 38.901 38.000 -0.051 0.000 1.386 122 I HN 0.602 nan 8.210 nan 0.000 0.475 123 M N 1.322 120.897 119.600 -0.042 0.000 2.581 123 M HA 0.329 4.809 4.480 -0.000 0.000 0.224 123 M C 0.139 176.432 176.300 -0.013 0.000 1.171 123 M CA 0.527 55.815 55.300 -0.020 0.000 0.993 123 M CB -0.377 32.213 32.600 -0.018 0.000 1.685 123 M HN 0.386 nan 8.290 nan 0.000 0.479 124 N N 1.953 120.642 118.700 -0.019 0.000 2.757 124 N HA 0.308 5.048 4.740 -0.000 0.000 0.296 124 N C -2.356 173.160 175.510 0.010 0.000 1.874 124 N CA -1.516 51.531 53.050 -0.006 0.000 0.885 124 N CB 0.949 39.424 38.487 -0.020 0.000 1.242 124 N HN 0.018 nan 8.380 nan 0.000 0.488 125 P HA -0.066 nan 4.420 nan 0.000 0.208 125 P C 0.524 177.847 177.300 0.039 0.000 1.195 125 P CA 1.266 64.386 63.100 0.033 0.000 0.927 125 P CB 0.227 31.942 31.700 0.026 0.000 0.778 126 D N -0.625 119.795 120.400 0.034 0.000 2.411 126 D HA -0.087 4.553 4.640 -0.000 0.000 0.226 126 D C 0.706 177.036 176.300 0.051 0.000 0.988 126 D CA 0.291 54.312 54.000 0.036 0.000 0.938 126 D CB -0.524 40.299 40.800 0.037 0.000 0.883 126 D HN 0.100 nan 8.370 nan 0.000 0.525 127 L N 2.822 124.079 121.223 0.055 0.000 2.615 127 L HA -0.076 4.264 4.340 -0.000 0.000 0.271 127 L C 0.298 177.223 176.870 0.091 0.000 1.183 127 L CA 0.095 54.981 54.840 0.076 0.000 0.933 127 L CB -0.241 41.856 42.059 0.063 0.000 1.199 127 L HN 0.052 nan 8.230 nan 0.000 0.487 128 H N 6.454 125.543 119.070 0.032 0.000 3.026 128 H HA 0.064 4.620 4.556 -0.000 0.000 0.289 128 H C 0.574 175.922 175.328 0.033 0.000 1.022 128 H CA 0.087 56.152 56.048 0.027 0.000 1.477 128 H CB 0.868 30.640 29.762 0.017 0.000 1.510 128 H HN 0.612 nan 8.280 nan 0.000 0.535 129 I N 3.137 123.705 120.570 -0.003 0.000 3.039 129 I HA 0.258 4.428 4.170 -0.000 0.000 0.270 129 I C 0.962 177.135 176.117 0.094 0.000 1.150 129 I CA 0.382 61.728 61.300 0.077 0.000 1.448 129 I CB -0.792 37.231 38.000 0.038 0.000 1.197 129 I HN 0.506 nan 8.210 nan 0.000 0.450 130 A N 0.796 123.605 122.820 -0.019 0.000 2.597 130 A HA 0.580 4.900 4.320 -0.000 0.000 0.292 130 A C -0.567 177.032 177.584 0.025 0.000 1.057 130 A CA -0.322 51.753 52.037 0.062 0.000 0.674 130 A CB 0.648 19.651 19.000 0.004 0.000 1.278 130 A HN 0.157 nan 8.150 nan 0.000 0.416 131 T N 0.134 114.758 114.554 0.117 0.000 2.788 131 T HA 0.603 4.953 4.350 -0.000 0.000 0.296 131 T C -0.810 173.907 174.700 0.027 0.000 1.009 131 T CA -0.425 61.724 62.100 0.083 0.000 0.949 131 T CB 0.292 69.241 68.868 0.134 0.000 0.946 131 T HN 0.433 nan 8.240 nan 0.000 0.453 132 L N 3.217 124.437 121.223 -0.005 0.000 2.257 132 L HA 0.518 4.858 4.340 -0.000 0.000 0.290 132 L C 0.675 177.540 176.870 -0.007 0.000 1.044 132 L CA -0.359 54.473 54.840 -0.013 0.000 0.810 132 L CB 0.772 42.811 42.059 -0.033 0.000 1.193 132 L HN 0.730 nan 8.230 nan 0.000 0.425 133 E N 2.237 122.435 120.200 -0.002 0.000 2.766 133 E HA 0.051 4.401 4.350 -0.000 0.000 0.261 133 E C -0.243 176.354 176.600 -0.006 0.000 1.427 133 E CA -0.153 56.246 56.400 -0.001 0.000 1.085 133 E CB 0.511 30.212 29.700 0.001 0.000 1.074 133 E HN 0.339 nan 8.360 nan 0.000 0.651 134 E N 0.575 120.772 120.200 -0.004 0.000 2.161 134 E HA 0.305 4.655 4.350 -0.000 0.000 0.263 134 E C -0.093 176.503 176.600 -0.007 0.000 1.185 134 E CA 0.907 57.304 56.400 -0.006 0.000 0.938 134 E CB -0.607 29.091 29.700 -0.003 0.000 1.023 134 E HN 0.714 nan 8.360 nan 0.000 0.433 135 G N 1.725 110.519 108.800 -0.011 0.000 3.019 135 G HA2 0.160 4.120 3.960 -0.000 0.000 0.686 135 G HA3 0.160 4.120 3.960 -0.000 0.000 0.686 135 G C 0.021 174.912 174.900 -0.015 0.000 1.056 135 G CA -0.558 44.534 45.100 -0.013 0.000 0.774 135 G HN 0.799 nan 8.290 nan 0.000 0.583 136 G N 1.977 110.765 108.800 -0.020 0.000 2.213 136 G HA2 0.517 4.477 3.960 -0.000 0.000 0.249 136 G HA3 0.517 4.477 3.960 -0.000 0.000 0.249 136 G C -0.381 174.499 174.900 -0.034 0.000 2.618 136 G CA -0.820 44.266 45.100 -0.024 0.000 0.788 136 G HN 0.686 nan 8.290 nan 0.000 0.498 137 R N 1.640 122.118 120.500 -0.036 0.000 2.216 137 R HA 0.386 4.726 4.340 -0.000 0.000 0.332 137 R C -0.644 175.620 176.300 -0.060 0.000 1.056 137 R CA -0.484 55.588 56.100 -0.046 0.000 0.901 137 R CB 1.799 32.075 30.300 -0.040 0.000 1.039 137 R HN 0.464 nan 8.270 nan 0.000 0.456 138 L N 3.823 125.000 121.223 -0.075 0.000 2.415 138 L HA 0.366 4.705 4.340 -0.000 0.000 0.268 138 L C -1.311 175.487 176.870 -0.120 0.000 0.984 138 L CA -0.564 54.219 54.840 -0.096 0.000 0.853 138 L CB 1.238 43.242 42.059 -0.092 0.000 1.215 138 L HN 0.464 nan 8.230 nan 0.000 0.419 139 N N 6.127 124.744 118.700 -0.137 0.000 2.258 139 N HA 0.829 5.569 4.740 -0.000 0.000 0.299 139 N C -1.152 174.237 175.510 -0.202 0.000 1.047 139 N CA -0.502 52.459 53.050 -0.148 0.000 0.814 139 N CB 1.670 40.088 38.487 -0.115 0.000 1.413 139 N HN 0.671 nan 8.380 nan 0.000 0.478 140 M N -0.322 119.176 119.600 -0.170 0.000 2.833 140 M HA 0.540 5.020 4.480 -0.000 0.000 0.270 140 M C -1.839 174.452 176.300 -0.015 0.000 1.209 140 M CA -0.724 54.471 55.300 -0.174 0.000 0.826 140 M CB 2.273 34.790 32.600 -0.139 0.000 1.657 140 M HN 0.291 nan 8.290 nan 0.000 0.492 141 E N 1.926 122.177 120.200 0.085 0.000 2.255 141 E HA 0.513 4.863 4.350 -0.000 0.000 0.256 141 E C -1.005 175.711 176.600 0.193 0.000 0.887 141 E CA -1.021 55.489 56.400 0.183 0.000 0.782 141 E CB 2.833 32.675 29.700 0.236 0.000 1.214 141 E HN 0.606 nan 8.360 nan 0.000 0.417 142 V N 1.024 121.061 119.914 0.205 0.000 2.370 142 V HA 0.497 4.617 4.120 -0.000 0.000 0.279 142 V C 0.116 176.267 176.094 0.095 0.000 1.029 142 V CA -0.901 61.488 62.300 0.148 0.000 0.870 142 V CB 1.245 33.161 31.823 0.155 0.000 0.984 142 V HN 0.639 nan 8.190 nan 0.000 0.451 143 R N 3.704 124.249 120.500 0.075 0.000 2.490 143 R HA 0.761 5.101 4.340 -0.000 0.000 0.278 143 R C -1.259 175.066 176.300 0.043 0.000 1.069 143 R CA -0.360 55.776 56.100 0.061 0.000 1.080 143 R CB 1.626 31.959 30.300 0.055 0.000 1.030 143 R HN 0.731 nan 8.270 nan 0.000 0.491 144 V N 2.846 122.812 119.914 0.086 0.000 2.841 144 V HA 0.408 4.528 4.120 -0.000 0.000 0.310 144 V C -1.102 175.141 176.094 0.247 0.000 1.090 144 V CA -0.875 61.499 62.300 0.123 0.000 0.930 144 V CB 2.274 34.169 31.823 0.120 0.000 1.014 144 V HN 0.881 nan 8.190 nan 0.000 0.425 145 D N 0.769 121.337 120.400 0.280 0.000 2.559 145 D HA 0.637 5.277 4.640 -0.000 0.000 0.250 145 D C -0.727 175.879 176.300 0.509 0.000 1.135 145 D CA -0.812 53.406 54.000 0.364 0.000 0.955 145 D CB 1.751 42.709 40.800 0.264 0.000 1.442 145 D HN 0.648 nan 8.370 nan 0.000 0.471 146 R N 0.201 120.874 120.500 0.289 0.000 2.246 146 R HA 0.810 5.150 4.340 -0.000 0.000 0.332 146 R C -0.077 175.965 176.300 -0.431 0.000 0.974 146 R CA -0.880 55.269 56.100 0.082 0.000 0.837 146 R CB 1.360 31.738 30.300 0.131 0.000 1.145 146 R HN 0.385 nan 8.270 nan 0.000 0.467 147 G N 1.156 109.177 108.800 -1.298 0.000 2.975 147 G HA2 0.600 4.560 3.960 -0.000 0.000 0.291 147 G HA3 0.600 4.560 3.960 -0.000 0.000 0.291 147 G C -1.155 173.017 174.900 -1.214 0.000 1.334 147 G CA -0.481 43.487 45.100 -1.886 0.000 0.843 147 G HN 0.563 nan 8.290 nan 0.000 0.548 148 V N -2.746 116.745 119.914 -0.704 0.000 2.686 148 V HA 0.905 5.025 4.120 -0.000 0.000 0.306 148 V C 0.604 176.770 176.094 0.120 0.000 1.065 148 V CA 0.488 62.703 62.300 -0.142 0.000 0.894 148 V CB 0.742 32.505 31.823 -0.100 0.000 1.004 148 V HN 2.714 nan 8.190 nan 0.000 0.424 149 G N 3.098 112.026 108.800 0.213 0.000 2.499 149 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.232 149 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.232 149 G C -1.105 173.990 174.900 0.325 0.000 1.251 149 G CA 0.387 45.630 45.100 0.238 0.000 0.917 149 G HN 2.057 nan 8.290 nan 0.000 0.580 150 Y N -0.290 120.097 120.300 0.145 0.000 2.350 150 Y HA 0.597 5.147 4.550 -0.000 0.000 0.338 150 Y C -0.167 175.795 175.900 0.103 0.000 0.961 150 Y CA -0.763 57.391 58.100 0.090 0.000 1.100 150 Y CB 2.129 40.617 38.460 0.047 0.000 1.179 150 Y HN 0.596 nan 8.280 nan 0.000 0.454 151 V N 8.399 128.209 119.914 -0.173 0.000 2.376 151 V HA 0.369 4.489 4.120 -0.000 0.000 0.287 151 V C -2.405 173.659 176.094 -0.050 0.000 1.015 151 V CA -2.222 60.090 62.300 0.020 0.000 0.834 151 V CB 1.401 33.295 31.823 0.120 0.000 1.001 151 V HN 0.703 nan 8.190 nan 0.000 0.428 152 P HA 0.080 nan 4.420 nan 0.000 0.266 152 P C 0.850 178.156 177.300 0.010 0.000 1.195 152 P CA 0.151 63.318 63.100 0.113 0.000 0.768 152 P CB 0.881 32.670 31.700 0.148 0.000 0.838 153 A N 3.340 126.148 122.820 -0.020 0.000 2.139 153 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 153 A C 1.891 179.255 177.584 -0.367 0.000 1.159 153 A CA 1.650 53.576 52.037 -0.185 0.000 0.662 153 A CB -0.944 18.023 19.000 -0.055 0.000 0.796 153 A HN 0.675 nan 8.150 nan 0.000 0.463 154 E N -1.335 118.759 120.200 -0.177 0.000 2.447 154 E HA -0.017 4.332 4.350 -0.000 0.000 0.195 154 E C 1.638 178.161 176.600 -0.128 0.000 1.028 154 E CA 0.437 56.757 56.400 -0.133 0.000 0.876 154 E CB 0.099 29.774 29.700 -0.041 0.000 0.885 154 E HN 0.497 nan 8.360 nan 0.000 0.500 155 K N -0.622 119.702 120.400 -0.126 0.000 2.128 155 K HA -0.059 4.261 4.320 -0.000 0.000 0.202 155 K C 1.898 178.487 176.600 -0.018 0.000 1.050 155 K CA 1.495 57.764 56.287 -0.029 0.000 0.966 155 K CB 0.026 32.562 32.500 0.060 0.000 0.759 155 K HN 0.281 nan 8.250 nan 0.000 0.454 156 H N -2.542 116.538 119.070 0.016 0.000 2.399 156 H HA 0.295 4.851 4.556 -0.000 0.000 0.300 156 H C 0.729 176.066 175.328 0.014 0.000 1.048 156 H CA 0.457 56.517 56.048 0.020 0.000 1.370 156 H CB -0.515 29.262 29.762 0.025 0.000 1.428 156 H HN 0.084 nan 8.280 nan 0.000 0.534 157 G N 2.411 110.944 108.800 -0.446 0.000 2.296 157 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.263 157 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.263 157 G C -0.456 174.478 174.900 0.058 0.000 0.887 157 G CA 0.275 45.274 45.100 -0.168 0.000 1.318 157 G HN 0.358 nan 8.290 nan 0.000 0.403 158 I N 2.113 122.798 120.570 0.191 0.000 2.441 158 I HA 0.271 4.441 4.170 -0.000 0.000 0.287 158 I C 1.048 177.206 176.117 0.069 0.000 1.049 158 I CA -0.363 61.026 61.300 0.149 0.000 1.381 158 I CB 1.453 39.553 38.000 0.168 0.000 1.409 158 I HN 0.580 nan 8.210 nan 0.000 0.523 159 K N 4.177 124.600 120.400 0.038 0.000 2.961 159 K HA 0.291 4.611 4.320 -0.000 0.000 0.187 159 K C -0.348 176.244 176.600 -0.013 0.000 1.110 159 K CA -0.478 55.814 56.287 0.008 0.000 0.968 159 K CB 0.695 33.195 32.500 -0.000 0.000 1.287 159 K HN 0.255 nan 8.250 nan 0.000 0.578 160 D N 1.784 122.177 120.400 -0.012 0.000 2.095 160 D HA -0.088 4.552 4.640 -0.000 0.000 0.192 160 D C -0.076 176.169 176.300 -0.092 0.000 0.990 160 D CA 1.476 55.456 54.000 -0.034 0.000 0.836 160 D CB 0.268 41.059 40.800 -0.016 0.000 0.979 160 D HN 0.224 nan 8.370 nan 0.000 0.447 161 R N 0.368 120.776 120.500 -0.153 0.000 2.207 161 R HA 0.246 4.586 4.340 -0.000 0.000 0.334 161 R C 1.095 177.291 176.300 -0.173 0.000 1.013 161 R CA -0.231 55.700 56.100 -0.281 0.000 0.858 161 R CB 0.433 30.332 30.300 -0.668 0.000 1.094 161 R HN 0.226 nan 8.270 nan 0.000 0.457 162 I N 0.713 121.203 120.570 -0.133 0.000 2.290 162 I HA -0.350 3.820 4.170 -0.000 0.000 0.253 162 I C 0.693 176.772 176.117 -0.063 0.000 1.112 162 I CA 1.904 63.158 61.300 -0.077 0.000 1.377 162 I CB -0.167 37.794 38.000 -0.065 0.000 1.060 162 I HN 0.535 nan 8.210 nan 0.000 0.428 163 N N 1.117 119.765 118.700 -0.086 0.000 2.251 163 N HA 0.402 5.142 4.740 -0.000 0.000 0.217 163 N C 0.285 175.808 175.510 0.023 0.000 1.124 163 N CA 0.153 53.184 53.050 -0.032 0.000 0.843 163 N CB -0.077 38.404 38.487 -0.011 0.000 1.024 163 N HN 0.573 nan 8.380 nan 0.000 0.501 164 A N 0.945 123.765 122.820 -0.001 0.000 2.259 164 A HA 0.664 4.984 4.320 -0.000 0.000 0.278 164 A C 0.105 177.725 177.584 0.060 0.000 1.107 164 A CA -0.613 51.471 52.037 0.078 0.000 0.828 164 A CB 0.277 19.301 19.000 0.041 0.000 1.111 164 A HN 0.371 nan 8.150 nan 0.000 0.498 165 I N -2.179 118.433 120.570 0.070 0.000 2.499 165 I HA 0.565 4.735 4.170 -0.000 0.000 0.288 165 I C -3.172 172.968 176.117 0.039 0.000 1.048 165 I CA -3.199 58.123 61.300 0.037 0.000 1.062 165 I CB 0.768 38.775 38.000 0.012 0.000 1.238 165 I HN 0.164 nan 8.210 nan 0.000 0.426 166 P HA 0.462 nan 4.420 nan 0.000 0.274 166 P C -0.677 176.656 177.300 0.054 0.000 1.231 166 P CA -0.194 62.947 63.100 0.068 0.000 0.790 166 P CB 1.176 32.855 31.700 -0.035 0.000 0.951 167 V N 0.597 120.588 119.914 0.129 0.000 3.007 167 V HA 0.266 4.386 4.120 -0.000 0.000 0.311 167 V C -0.402 175.742 176.094 0.083 0.000 1.120 167 V CA -0.970 61.364 62.300 0.056 0.000 0.980 167 V CB 1.936 33.762 31.823 0.004 0.000 1.033 167 V HN 0.460 nan 8.190 nan 0.000 0.429 168 D N 2.555 122.953 120.400 -0.003 0.000 2.531 168 D HA 0.197 4.837 4.640 -0.000 0.000 0.239 168 D C 0.340 176.416 176.300 -0.374 0.000 1.144 168 D CA 0.386 54.306 54.000 -0.133 0.000 0.869 168 D CB 1.225 42.005 40.800 -0.034 0.000 1.160 168 D HN 0.814 nan 8.370 nan 0.000 0.484 169 A N 2.575 125.036 122.820 -0.598 0.000 2.376 169 A HA 0.294 4.614 4.320 -0.000 0.000 0.298 169 A C 0.616 177.624 177.584 -0.960 0.000 1.271 169 A CA -0.771 50.745 52.037 -0.868 0.000 0.926 169 A CB 0.012 18.432 19.000 -0.966 0.000 1.141 169 A HN 0.463 nan 8.150 nan 0.000 0.539 170 V N 1.169 120.685 119.914 -0.663 0.000 2.125 170 V HA 0.365 4.485 4.120 -0.000 0.000 0.263 170 V C 0.465 176.437 176.094 -0.203 0.000 1.365 170 V CA -0.202 61.918 62.300 -0.299 0.000 1.276 170 V CB -1.464 30.299 31.823 -0.099 0.000 1.350 170 V HN 0.618 nan 8.190 nan 0.000 0.487 171 F N 1.601 121.526 119.950 -0.042 0.000 2.098 171 F HA 0.091 4.618 4.527 -0.000 0.000 0.294 171 F C 2.098 177.902 175.800 0.007 0.000 1.107 171 F CA 1.318 59.304 58.000 -0.024 0.000 1.234 171 F CB -0.495 38.491 39.000 -0.024 0.000 1.002 171 F HN 0.489 nan 8.300 nan 0.000 0.472 172 S N 1.709 117.550 115.700 0.234 0.000 2.546 172 S HA 0.025 4.495 4.470 -0.000 0.000 0.290 172 S C -1.794 172.874 174.600 0.114 0.000 1.262 172 S CA -1.034 57.257 58.200 0.151 0.000 1.083 172 S CB 0.497 63.778 63.200 0.135 0.000 0.859 172 S HN -0.129 nan 8.310 nan 0.000 0.495 173 P HA 0.102 nan 4.420 nan 0.000 0.245 173 P C -0.837 176.515 177.300 0.086 0.000 1.212 173 P CA 0.238 63.381 63.100 0.072 0.000 0.774 173 P CB 0.186 31.919 31.700 0.055 0.000 0.999 174 V N 1.185 121.158 119.914 0.098 0.000 2.398 174 V HA 0.223 4.343 4.120 -0.000 0.000 0.286 174 V C 1.338 177.507 176.094 0.125 0.000 1.026 174 V CA -0.605 61.766 62.300 0.119 0.000 0.868 174 V CB 1.901 33.789 31.823 0.110 0.000 0.982 174 V HN -0.015 nan 8.190 nan 0.000 0.443 175 R N 3.952 124.541 120.500 0.149 0.000 2.052 175 R HA 0.174 4.514 4.340 -0.000 0.000 0.224 175 R C 0.607 176.968 176.300 0.101 0.000 1.149 175 R CA 0.850 57.014 56.100 0.106 0.000 0.962 175 R CB -0.245 30.101 30.300 0.077 0.000 0.856 175 R HN 0.801 nan 8.270 nan 0.000 0.433 176 R N 0.155 120.772 120.500 0.195 0.000 2.774 176 R HA 0.649 4.989 4.340 -0.000 0.000 0.272 176 R C -0.907 175.639 176.300 0.410 0.000 1.000 176 R CA -0.988 55.232 56.100 0.199 0.000 0.906 176 R CB 2.034 32.334 30.300 -0.001 0.000 1.227 176 R HN -0.054 nan 8.270 nan 0.000 0.468 177 V N -2.204 117.896 119.914 0.310 0.000 2.709 177 V HA 0.977 5.097 4.120 -0.000 0.000 0.308 177 V C -0.702 175.594 176.094 0.336 0.000 1.062 177 V CA -0.768 61.709 62.300 0.294 0.000 0.901 177 V CB 1.488 33.390 31.823 0.131 0.000 1.003 177 V HN 1.085 nan 8.190 nan 0.000 0.425 178 A N 5.052 128.107 122.820 0.392 0.000 2.398 178 A HA 0.982 5.302 4.320 -0.000 0.000 0.301 178 A C -0.994 176.876 177.584 0.477 0.000 1.041 178 A CA -0.623 51.683 52.037 0.448 0.000 0.711 178 A CB 1.533 20.817 19.000 0.473 0.000 1.240 178 A HN 1.898 nan 8.150 nan 0.000 0.420 179 F N 0.171 120.198 119.950 0.128 0.000 2.588 179 F HA 0.821 5.348 4.527 -0.000 0.000 0.310 179 F C -0.527 175.328 175.800 0.092 0.000 1.082 179 F CA -0.878 57.186 58.000 0.108 0.000 0.929 179 F CB 1.697 40.757 39.000 0.099 0.000 1.254 179 F HN 0.486 nan 8.300 nan 0.000 0.455 180 Q N 2.413 122.178 119.800 -0.060 0.000 2.372 180 Q HA 0.522 4.862 4.340 -0.000 0.000 0.273 180 Q C -1.472 174.472 176.000 -0.093 0.000 1.078 180 Q CA -1.240 54.465 55.803 -0.163 0.000 0.806 180 Q CB 3.542 32.251 28.738 -0.048 0.000 1.332 180 Q HN 0.692 nan 8.270 nan 0.000 0.435 181 V N 2.722 122.561 119.914 -0.125 0.000 2.250 181 V HA 0.196 4.316 4.120 -0.000 0.000 0.268 181 V C -0.404 175.674 176.094 -0.026 0.000 1.043 181 V CA -0.351 61.923 62.300 -0.044 0.000 0.814 181 V CB 0.729 32.524 31.823 -0.047 0.000 1.072 181 V HN 0.662 nan 8.190 nan 0.000 0.451 182 E N 1.918 122.115 120.200 -0.006 0.000 2.250 182 E HA 0.441 4.791 4.350 -0.000 0.000 0.269 182 E C -1.059 175.546 176.600 0.007 0.000 1.018 182 E CA -0.951 55.447 56.400 -0.003 0.000 0.873 182 E CB 1.279 30.979 29.700 -0.000 0.000 1.134 182 E HN 0.427 nan 8.360 nan 0.000 0.403 183 D N 0.733 121.136 120.400 0.005 0.000 2.304 183 D HA 0.225 4.865 4.640 -0.000 0.000 0.247 183 D C -0.389 175.916 176.300 0.007 0.000 1.089 183 D CA 0.152 54.157 54.000 0.008 0.000 0.910 183 D CB 1.510 42.314 40.800 0.006 0.000 1.199 183 D HN 0.243 nan 8.370 nan 0.000 0.426 184 T N -0.451 114.108 114.554 0.007 0.000 2.906 184 T HA 0.473 4.823 4.350 -0.000 0.000 0.295 184 T C -0.914 173.786 174.700 0.001 0.000 1.075 184 T CA -1.009 61.094 62.100 0.005 0.000 1.005 184 T CB 1.264 70.137 68.868 0.008 0.000 1.136 184 T HN 0.413 nan 8.240 nan 0.000 0.498 185 R N 3.172 123.672 120.500 -0.000 0.000 2.368 185 R HA 0.729 5.069 4.340 -0.000 0.000 0.302 185 R C -1.544 174.753 176.300 -0.004 0.000 1.002 185 R CA -0.695 55.403 56.100 -0.002 0.000 0.929 185 R CB 0.827 31.125 30.300 -0.002 0.000 1.073 185 R HN 0.559 nan 8.270 nan 0.000 0.464 186 L N 5.390 126.609 121.223 -0.006 0.000 2.518 186 L HA 0.313 4.653 4.340 -0.000 0.000 0.262 186 L C 0.925 177.790 176.870 -0.008 0.000 0.982 186 L CA 0.113 54.948 54.840 -0.008 0.000 0.873 186 L CB 1.700 43.752 42.059 -0.012 0.000 1.198 186 L HN 1.049 nan 8.230 nan 0.000 0.427 187 G N 2.509 111.305 108.800 -0.007 0.000 3.515 187 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.339 187 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.339 187 G C 0.913 175.810 174.900 -0.006 0.000 1.554 187 G CA 1.679 46.776 45.100 -0.006 0.000 1.684 187 G HN 0.680 nan 8.290 nan 0.000 1.168 188 Q N 0.484 120.279 119.800 -0.007 0.000 1.942 188 Q HA -0.071 4.269 4.340 -0.000 0.000 0.203 188 Q C 1.410 177.406 176.000 -0.007 0.000 0.987 188 Q CA 1.654 57.453 55.803 -0.007 0.000 0.844 188 Q CB -0.094 28.639 28.738 -0.009 0.000 0.911 188 Q HN 0.762 nan 8.270 nan 0.000 0.423 189 R N 0.188 120.683 120.500 -0.009 0.000 2.393 189 R HA 0.352 4.692 4.340 -0.000 0.000 0.310 189 R C 0.167 176.462 176.300 -0.007 0.000 0.968 189 R CA -0.224 55.872 56.100 -0.008 0.000 0.867 189 R CB 1.050 31.344 30.300 -0.011 0.000 1.124 189 R HN -0.141 nan 8.270 nan 0.000 0.450 190 T N 0.046 114.598 114.554 -0.004 0.000 3.065 190 T HA -0.072 4.278 4.350 -0.000 0.000 0.252 190 T C -0.132 174.568 174.700 -0.000 0.000 1.099 190 T CA 0.395 62.494 62.100 -0.002 0.000 1.063 190 T CB -0.239 68.629 68.868 -0.001 0.000 0.948 190 T HN 0.765 nan 8.240 nan 0.000 0.506 191 D N 2.054 122.454 120.400 0.000 0.000 2.489 191 D HA 0.338 4.978 4.640 -0.000 0.000 0.237 191 D C -0.381 175.921 176.300 0.003 0.000 1.212 191 D CA 0.006 54.009 54.000 0.005 0.000 1.058 191 D CB -0.524 40.281 40.800 0.008 0.000 1.098 191 D HN 0.269 nan 8.370 nan 0.000 0.509 192 L N 0.978 122.204 121.223 0.004 0.000 2.371 192 L HA 0.464 4.804 4.340 -0.000 0.000 0.262 192 L C -0.445 176.435 176.870 0.017 0.000 1.006 192 L CA -1.238 53.603 54.840 0.002 0.000 0.818 192 L CB 2.147 44.203 42.059 -0.006 0.000 1.354 192 L HN 0.058 nan 8.230 nan 0.000 0.415 193 D N 1.400 121.815 120.400 0.026 0.000 2.163 193 D HA 0.408 5.048 4.640 -0.000 0.000 0.248 193 D C -0.656 175.672 176.300 0.047 0.000 1.035 193 D CA -0.374 53.655 54.000 0.049 0.000 0.872 193 D CB 1.581 42.435 40.800 0.091 0.000 1.183 193 D HN 0.153 nan 8.370 nan 0.000 0.445 194 K N 2.676 123.108 120.400 0.052 0.000 2.579 194 K HA 0.351 4.671 4.320 -0.000 0.000 0.250 194 K C -1.831 174.815 176.600 0.076 0.000 0.952 194 K CA -0.819 55.502 56.287 0.057 0.000 0.857 194 K CB 1.175 33.698 32.500 0.038 0.000 1.123 194 K HN 0.273 nan 8.250 nan 0.000 0.433 195 L N 4.486 125.775 121.223 0.110 0.000 2.265 195 L HA 0.438 4.778 4.340 -0.000 0.000 0.289 195 L C -0.780 176.188 176.870 0.164 0.000 1.033 195 L CA 0.137 55.063 54.840 0.144 0.000 0.814 195 L CB 1.222 43.389 42.059 0.180 0.000 1.203 195 L HN 0.686 nan 8.230 nan 0.000 0.423 196 T N 3.581 118.226 114.554 0.151 0.000 2.815 196 T HA 0.578 4.928 4.350 -0.000 0.000 0.289 196 T C -0.684 174.136 174.700 0.200 0.000 1.000 196 T CA -0.602 61.589 62.100 0.152 0.000 0.958 196 T CB 0.928 69.843 68.868 0.078 0.000 0.944 196 T HN 0.653 nan 8.240 nan 0.000 0.442 197 L N 4.483 125.861 121.223 0.259 0.000 2.325 197 L HA 0.710 5.050 4.340 -0.000 0.000 0.281 197 L C -0.239 176.773 176.870 0.236 0.000 1.004 197 L CA -0.991 54.022 54.840 0.289 0.000 0.823 197 L CB 1.213 43.454 42.059 0.303 0.000 1.236 197 L HN 0.767 nan 8.230 nan 0.000 0.415 198 R N 5.750 126.325 120.500 0.125 0.000 2.346 198 R HA 0.660 5.000 4.340 -0.000 0.000 0.311 198 R C -1.214 174.964 176.300 -0.203 0.000 0.983 198 R CA -0.827 55.222 56.100 -0.084 0.000 0.880 198 R CB 1.452 31.673 30.300 -0.133 0.000 1.100 198 R HN 0.437 nan 8.270 nan 0.000 0.453 199 I N 2.166 122.600 120.570 -0.228 0.000 2.569 199 I HA 0.402 4.572 4.170 -0.000 0.000 0.296 199 I C -0.386 175.535 176.117 -0.327 0.000 1.028 199 I CA -1.052 60.179 61.300 -0.115 0.000 1.082 199 I CB 1.785 39.888 38.000 0.173 0.000 1.264 199 I HN 0.614 nan 8.210 nan 0.000 0.429 200 W N 4.423 125.755 121.300 0.053 0.000 2.532 200 W HA 0.488 5.148 4.660 -0.000 0.000 0.321 200 W C -0.538 176.001 176.519 0.033 0.000 1.037 200 W CA -0.378 56.963 57.345 -0.007 0.000 1.220 200 W CB 2.362 31.764 29.460 -0.097 0.000 1.361 200 W HN 0.394 nan 8.180 nan 0.000 0.468 201 T N -0.161 114.531 114.554 0.229 0.000 2.908 201 T HA 0.090 4.440 4.350 -0.000 0.000 0.290 201 T C 0.869 175.648 174.700 0.130 0.000 1.034 201 T CA -0.626 61.569 62.100 0.157 0.000 1.010 201 T CB 2.155 71.097 68.868 0.122 0.000 1.068 201 T HN 0.408 nan 8.240 nan 0.000 0.481 202 D N 0.049 120.505 120.400 0.094 0.000 2.348 202 D HA 0.107 4.747 4.640 -0.000 0.000 0.216 202 D C 1.531 177.862 176.300 0.053 0.000 0.970 202 D CA 1.037 55.076 54.000 0.065 0.000 0.889 202 D CB -0.280 40.546 40.800 0.043 0.000 0.912 202 D HN 0.977 nan 8.370 nan 0.000 0.524 203 G N -0.125 108.709 108.800 0.057 0.000 2.352 203 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.204 203 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.204 203 G C 1.129 176.047 174.900 0.030 0.000 1.004 203 G CA 0.682 45.809 45.100 0.045 0.000 0.648 203 G HN 0.432 nan 8.290 nan 0.000 0.491 204 S N -0.107 115.605 115.700 0.019 0.000 2.374 204 S HA 0.146 4.616 4.470 -0.000 0.000 0.227 204 S C 1.309 175.919 174.600 0.016 0.000 1.037 204 S CA 2.861 61.063 58.200 0.003 0.000 1.024 204 S CB -0.429 62.764 63.200 -0.012 0.000 0.861 204 S HN 1.982 nan 8.310 nan 0.000 0.456 205 V N -2.692 117.241 119.914 0.032 0.000 3.160 205 V HA 0.728 4.848 4.120 -0.000 0.000 0.310 205 V C -0.111 176.016 176.094 0.055 0.000 1.181 205 V CA -0.758 61.564 62.300 0.037 0.000 1.047 205 V CB 1.237 33.080 31.823 0.033 0.000 1.068 205 V HN 0.060 nan 8.190 nan 0.000 0.441 206 T N 1.467 116.056 114.554 0.059 0.000 2.927 206 T HA 0.533 4.883 4.350 -0.000 0.000 0.281 206 T C -1.913 172.852 174.700 0.108 0.000 0.998 206 T CA -1.310 60.841 62.100 0.084 0.000 1.019 206 T CB 1.721 70.639 68.868 0.084 0.000 1.061 206 T HN 0.759 nan 8.240 nan 0.000 0.518 207 P HA -0.060 nan 4.420 nan 0.000 0.215 207 P C 1.524 178.933 177.300 0.183 0.000 1.157 207 P CA 0.499 63.743 63.100 0.240 0.000 0.868 207 P CB 0.087 32.004 31.700 0.361 0.000 0.788 208 L N -0.111 121.239 121.223 0.213 0.000 2.017 208 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 208 L C 2.057 178.898 176.870 -0.048 0.000 1.073 208 L CA 2.021 56.865 54.840 0.007 0.000 0.745 208 L CB -1.265 40.873 42.059 0.131 0.000 0.894 208 L HN -0.139 nan 8.230 nan 0.000 0.432 209 E N -0.508 119.698 120.200 0.010 0.000 2.077 209 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 209 E C 2.231 178.816 176.600 -0.025 0.000 0.989 209 E CA 1.430 57.826 56.400 -0.006 0.000 0.800 209 E CB -0.486 29.223 29.700 0.014 0.000 0.746 209 E HN 0.591 nan 8.360 nan 0.000 0.452 210 A N 0.707 123.521 122.820 -0.009 0.000 1.883 210 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 210 A C 2.149 179.701 177.584 -0.054 0.000 1.186 210 A CA 1.376 53.406 52.037 -0.012 0.000 0.624 210 A CB -0.774 18.241 19.000 0.025 0.000 0.822 210 A HN 0.253 nan 8.150 nan 0.000 0.444 211 L N 0.465 121.625 121.223 -0.106 0.000 1.989 211 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 211 L C 1.973 178.747 176.870 -0.160 0.000 1.071 211 L CA 2.562 57.297 54.840 -0.175 0.000 0.749 211 L CB -1.114 40.721 42.059 -0.373 0.000 0.890 211 L HN 0.461 nan 8.230 nan 0.000 0.431 212 N N -1.159 117.449 118.700 -0.154 0.000 2.069 212 N HA -0.242 4.498 4.740 -0.000 0.000 0.191 212 N C 1.844 177.301 175.510 -0.088 0.000 1.031 212 N CA 1.381 54.355 53.050 -0.125 0.000 0.852 212 N CB -0.212 38.219 38.487 -0.094 0.000 1.018 212 N HN 0.332 nan 8.380 nan 0.000 0.423 213 Q N 0.283 120.044 119.800 -0.064 0.000 2.096 213 Q HA -0.018 4.322 4.340 -0.000 0.000 0.204 213 Q C 1.948 177.917 176.000 -0.052 0.000 0.982 213 Q CA 1.670 57.447 55.803 -0.045 0.000 0.850 213 Q CB -0.580 28.141 28.738 -0.028 0.000 0.901 213 Q HN 0.445 nan 8.270 nan 0.000 0.422 214 A N -0.083 122.698 122.820 -0.065 0.000 1.834 214 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 214 A C 2.221 179.755 177.584 -0.083 0.000 1.203 214 A CA 2.501 54.494 52.037 -0.073 0.000 0.621 214 A CB -1.551 17.402 19.000 -0.077 0.000 0.841 214 A HN 0.429 nan 8.150 nan 0.000 0.446 215 V N -0.749 119.108 119.914 -0.095 0.000 2.370 215 V HA -0.333 3.787 4.120 -0.000 0.000 0.252 215 V C 2.281 178.333 176.094 -0.070 0.000 1.068 215 V CA 3.134 65.379 62.300 -0.092 0.000 1.061 215 V CB -1.168 30.583 31.823 -0.121 0.000 0.656 215 V HN 0.688 nan 8.190 nan 0.000 0.455 216 E N 1.351 121.513 120.200 -0.062 0.000 2.017 216 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 216 E C 2.014 178.601 176.600 -0.021 0.000 0.997 216 E CA 2.289 58.665 56.400 -0.041 0.000 0.804 216 E CB -0.715 28.964 29.700 -0.036 0.000 0.757 216 E HN 0.496 nan 8.360 nan 0.000 0.448 217 I N 0.588 121.143 120.570 -0.026 0.000 2.248 217 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 217 I C 2.482 178.560 176.117 -0.066 0.000 1.107 217 I CA 1.026 62.318 61.300 -0.014 0.000 1.373 217 I CB -1.037 36.925 38.000 -0.064 0.000 1.055 217 I HN 0.269 nan 8.210 nan 0.000 0.418 218 L N 0.559 121.723 121.223 -0.097 0.000 2.044 218 L HA -0.141 4.199 4.340 -0.000 0.000 0.205 218 L C 2.799 179.677 176.870 0.012 0.000 1.075 218 L CA 1.556 56.341 54.840 -0.092 0.000 0.747 218 L CB -0.567 41.447 42.059 -0.074 0.000 0.903 218 L HN 0.066 nan 8.230 nan 0.000 0.435 219 R N -0.275 120.227 120.500 0.003 0.000 2.097 219 R HA -0.256 4.084 4.340 -0.000 0.000 0.236 219 R C 2.304 178.606 176.300 0.003 0.000 1.135 219 R CA 2.173 58.276 56.100 0.006 0.000 0.934 219 R CB -0.463 29.825 30.300 -0.020 0.000 0.846 219 R HN 0.513 nan 8.270 nan 0.000 0.431 220 E N -0.810 119.397 120.200 0.012 0.000 2.147 220 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 220 E C 1.723 178.252 176.600 -0.118 0.000 1.005 220 E CA 1.719 58.080 56.400 -0.065 0.000 0.810 220 E CB -0.007 29.717 29.700 0.041 0.000 0.736 220 E HN 0.480 nan 8.360 nan 0.000 0.460 221 H N -0.241 118.800 119.070 -0.049 0.000 2.403 221 H HA 0.031 4.587 4.556 -0.000 0.000 0.298 221 H C 1.998 177.240 175.328 -0.143 0.000 1.059 221 H CA 0.936 57.015 56.048 0.052 0.000 1.363 221 H CB -0.076 29.708 29.762 0.037 0.000 1.410 221 H HN 0.136 nan 8.280 nan 0.000 0.528 222 L N -0.316 120.947 121.223 0.067 0.000 2.127 222 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 222 L C 2.055 178.986 176.870 0.102 0.000 1.089 222 L CA 1.538 56.478 54.840 0.166 0.000 0.757 222 L CB -0.481 41.686 42.059 0.181 0.000 0.899 222 L HN 0.305 nan 8.230 nan 0.000 0.434 223 T N -1.607 112.895 114.554 -0.086 0.000 2.867 223 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 223 T C 1.468 176.056 174.700 -0.187 0.000 1.057 223 T CA 0.868 62.882 62.100 -0.144 0.000 1.136 223 T CB -0.276 68.429 68.868 -0.272 0.000 0.874 223 T HN 0.215 nan 8.240 nan 0.000 0.466 224 Y N 0.284 120.437 120.300 -0.245 0.000 2.716 224 Y HA 0.081 4.631 4.550 -0.000 0.000 0.302 224 Y C 1.203 176.949 175.900 -0.257 0.000 1.160 224 Y CA -0.182 57.739 58.100 -0.297 0.000 1.362 224 Y CB -1.103 37.106 38.460 -0.417 0.000 0.988 224 Y HN 0.341 nan 8.280 nan 0.000 0.546 225 F N -1.107 118.905 119.950 0.104 0.000 2.731 225 F HA -0.026 4.500 4.527 -0.000 0.000 0.304 225 F C 2.113 177.936 175.800 0.038 0.000 1.133 225 F CA 0.117 58.155 58.000 0.064 0.000 1.380 225 F CB -0.165 38.863 39.000 0.046 0.000 1.079 225 F HN 0.040 nan 8.300 nan 0.000 0.550 226 S N -0.194 115.610 115.700 0.174 0.000 2.338 226 S HA -0.114 4.356 4.470 -0.000 0.000 0.218 226 S C 0.688 175.338 174.600 0.083 0.000 1.032 226 S CA 0.618 58.880 58.200 0.103 0.000 0.999 226 S CB -0.517 62.712 63.200 0.048 0.000 0.905 226 S HN 0.300 nan 8.310 nan 0.000 0.439 227 N N 3.464 122.209 118.700 0.075 0.000 2.439 227 N HA 0.436 5.176 4.740 -0.000 0.000 0.249 227 N C -2.797 172.747 175.510 0.056 0.000 1.003 227 N CA -0.875 52.208 53.050 0.056 0.000 0.942 227 N CB 1.036 39.547 38.487 0.041 0.000 1.115 227 N HN 0.323 nan 8.380 nan 0.000 0.505 228 P HA 0.271 nan 4.420 nan 0.000 0.276 228 P C -0.679 176.639 177.300 0.030 0.000 1.244 228 P CA -0.194 62.932 63.100 0.043 0.000 0.801 228 P CB 1.006 32.727 31.700 0.036 0.000 1.006 229 Q N -0.348 119.468 119.800 0.027 0.000 2.511 229 Q HA 0.720 5.060 4.340 -0.000 0.000 0.289 229 Q C -1.179 174.831 176.000 0.017 0.000 1.021 229 Q CA -0.926 54.889 55.803 0.019 0.000 0.785 229 Q CB 2.289 31.037 28.738 0.017 0.000 1.472 229 Q HN 0.529 nan 8.270 nan 0.000 0.411 230 A N 0.000 122.827 122.820 0.012 0.000 2.254 230 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 230 A CA 0.000 52.043 52.037 0.010 0.000 0.836 230 A CB 0.000 19.005 19.000 0.008 0.000 0.831 230 A HN 0.000 nan 8.150 nan 0.000 0.486