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 1wmw_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVPAPEAIRQ ALQERLLARL DHPDPLYRDL LQDYPRRGGK MLRGLLTVYS DATA SEQUENCE ALAHGAPLEA GLEAATALEL FQNWVLVHDD IEDGSEERRG RPALHRLHPM DATA SEQUENCE PLALNAGDAM HAEMWGLLAE GLARGLFPPE VLLEFHEVVR RTAYGQHLDL DATA SEQUENCE LWTLGGTFDL RPEDYFRMVA HKAAYYTAVA PLRLGALLAG KTPPAAYEEG DATA SEQUENCE GLRLGTAFQI VDDVLNLEGG EAYGKERAGD LYEGKRTLIL LRFLEEAPPE DATA SEQUENCE ERARALALLA LPREAKPEAE VGWLLERLLA SRALAWAKAE AKRLQAEGLA DATA SEQUENCE LLEAAFQDLP GKEALDHLRG LLAALVER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.026 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 V N 2.839 122.778 119.914 0.042 0.000 2.740 2 V HA 0.186 4.309 4.120 0.004 0.000 0.303 2 V C -2.149 173.955 176.094 0.016 0.000 1.054 2 V CA -0.699 61.625 62.300 0.040 0.000 1.106 2 V CB -0.027 31.849 31.823 0.088 0.000 0.957 2 V HN 0.390 nan 8.190 nan 0.000 0.486 3 P HA 0.248 nan 4.420 nan 0.000 0.269 3 P C -0.392 176.893 177.300 -0.024 0.000 1.209 3 P CA -0.006 63.072 63.100 -0.037 0.000 0.776 3 P CB 0.442 32.089 31.700 -0.088 0.000 0.876 4 A N 5.360 128.181 122.820 0.002 0.000 2.351 4 A HA 0.305 4.627 4.320 0.004 0.000 0.257 4 A C -1.076 176.544 177.584 0.061 0.000 1.087 4 A CA -0.982 51.078 52.037 0.039 0.000 0.798 4 A CB -0.597 18.433 19.000 0.050 0.000 1.033 4 A HN 0.450 nan 8.150 nan 0.000 0.488 5 P HA -0.223 nan 4.420 nan 0.000 0.216 5 P C 1.019 178.355 177.300 0.059 0.000 1.153 5 P CA 1.722 64.912 63.100 0.149 0.000 0.858 5 P CB 0.248 32.058 31.700 0.183 0.000 0.789 6 E N 0.724 120.952 120.200 0.047 0.000 2.110 6 E HA -0.134 4.218 4.350 0.004 0.000 0.193 6 E C 2.089 178.693 176.600 0.007 0.000 0.988 6 E CA 1.570 57.985 56.400 0.024 0.000 0.804 6 E CB -1.153 28.561 29.700 0.024 0.000 0.745 6 E HN 0.156 nan 8.360 nan 0.000 0.458 7 A N 0.428 123.249 122.820 0.002 0.000 1.898 7 A HA -0.101 4.222 4.320 0.004 0.000 0.216 7 A C 2.348 179.912 177.584 -0.034 0.000 1.181 7 A CA 1.445 53.473 52.037 -0.014 0.000 0.620 7 A CB -0.620 18.370 19.000 -0.016 0.000 0.819 7 A HN 0.355 nan 8.150 nan 0.000 0.442 8 I N -1.193 119.343 120.570 -0.056 0.000 2.252 8 I HA -0.216 3.956 4.170 0.004 0.000 0.245 8 I C 2.717 178.801 176.117 -0.056 0.000 1.102 8 I CA 1.346 62.589 61.300 -0.094 0.000 1.385 8 I CB -0.360 37.525 38.000 -0.192 0.000 1.064 8 I HN 0.348 nan 8.210 nan 0.000 0.414 9 R N 0.990 121.472 120.500 -0.029 0.000 2.083 9 R HA -0.270 4.073 4.340 0.004 0.000 0.237 9 R C 2.323 178.617 176.300 -0.009 0.000 1.137 9 R CA 2.142 58.234 56.100 -0.013 0.000 0.951 9 R CB -0.334 29.966 30.300 0.000 0.000 0.851 9 R HN 0.429 nan 8.270 nan 0.000 0.434 10 Q N -0.320 119.475 119.800 -0.008 0.000 2.084 10 Q HA -0.161 4.181 4.340 0.004 0.000 0.202 10 Q C 1.878 177.874 176.000 -0.007 0.000 0.978 10 Q CA 1.910 57.711 55.803 -0.004 0.000 0.844 10 Q CB -0.138 28.598 28.738 -0.003 0.000 0.898 10 Q HN 0.451 nan 8.270 nan 0.000 0.426 11 A N 0.697 123.508 122.820 -0.016 0.000 1.902 11 A HA -0.141 4.181 4.320 0.004 0.000 0.217 11 A C 2.057 179.634 177.584 -0.011 0.000 1.181 11 A CA 1.234 53.260 52.037 -0.018 0.000 0.623 11 A CB -0.714 18.267 19.000 -0.032 0.000 0.818 11 A HN 0.460 nan 8.150 nan 0.000 0.443 12 L N -1.077 120.138 121.223 -0.014 0.000 2.046 12 L HA -0.237 4.105 4.340 0.004 0.000 0.208 12 L C 2.878 179.754 176.870 0.010 0.000 1.077 12 L CA 1.792 56.631 54.840 -0.002 0.000 0.747 12 L CB -0.537 41.519 42.059 -0.005 0.000 0.896 12 L HN 0.485 nan 8.230 nan 0.000 0.432 13 Q N 0.633 120.439 119.800 0.010 0.000 2.084 13 Q HA -0.216 4.126 4.340 0.004 0.000 0.202 13 Q C 1.977 177.987 176.000 0.018 0.000 0.978 13 Q CA 1.727 57.541 55.803 0.017 0.000 0.844 13 Q CB -0.021 28.726 28.738 0.015 0.000 0.898 13 Q HN 0.454 nan 8.270 nan 0.000 0.426 14 E N -0.425 119.782 120.200 0.012 0.000 2.077 14 E HA -0.180 4.173 4.350 0.004 0.000 0.193 14 E C 2.182 178.790 176.600 0.013 0.000 0.989 14 E CA 1.056 57.463 56.400 0.012 0.000 0.800 14 E CB -0.094 29.609 29.700 0.006 0.000 0.746 14 E HN 0.301 nan 8.360 nan 0.000 0.452 15 R N 0.377 120.884 120.500 0.011 0.000 2.075 15 R HA -0.122 4.221 4.340 0.004 0.000 0.232 15 R C 2.434 178.748 176.300 0.023 0.000 1.126 15 R CA 0.761 56.870 56.100 0.014 0.000 0.963 15 R CB -0.322 29.985 30.300 0.011 0.000 0.858 15 R HN 0.096 nan 8.270 nan 0.000 0.435 16 L N 1.005 122.244 121.223 0.028 0.000 2.017 16 L HA -0.129 4.213 4.340 0.004 0.000 0.208 16 L C 1.855 178.747 176.870 0.037 0.000 1.073 16 L CA 1.701 56.564 54.840 0.038 0.000 0.745 16 L CB -0.363 41.722 42.059 0.043 0.000 0.894 16 L HN 0.149 nan 8.230 nan 0.000 0.432 17 L N -0.777 120.466 121.223 0.033 0.000 2.093 17 L HA -0.143 4.199 4.340 0.004 0.000 0.208 17 L C 2.637 179.525 176.870 0.030 0.000 1.085 17 L CA 1.065 55.924 54.840 0.032 0.000 0.755 17 L CB -0.922 41.156 42.059 0.030 0.000 0.904 17 L HN 0.373 nan 8.230 nan 0.000 0.435 18 A N -0.342 122.493 122.820 0.026 0.000 1.930 18 A HA -0.157 4.166 4.320 0.004 0.000 0.217 18 A C 2.334 179.934 177.584 0.028 0.000 1.175 18 A CA 1.112 53.163 52.037 0.024 0.000 0.627 18 A CB -0.353 18.657 19.000 0.016 0.000 0.815 18 A HN 0.227 nan 8.150 nan 0.000 0.443 19 R N -0.631 119.886 120.500 0.030 0.000 2.189 19 R HA 0.073 4.416 4.340 0.004 0.000 0.223 19 R C 0.955 177.280 176.300 0.041 0.000 1.092 19 R CA 0.751 56.871 56.100 0.034 0.000 0.989 19 R CB -0.410 29.912 30.300 0.036 0.000 0.876 19 R HN 0.557 nan 8.270 nan 0.000 0.457 20 L N 0.455 121.701 121.223 0.037 0.000 2.818 20 L HA 0.170 4.512 4.340 0.004 0.000 0.243 20 L C 0.199 177.097 176.870 0.047 0.000 1.185 20 L CA -0.415 54.442 54.840 0.028 0.000 0.988 20 L CB 0.151 42.214 42.059 0.007 0.000 1.292 20 L HN -0.135 nan 8.230 nan 0.000 0.519 21 D N 0.605 121.042 120.400 0.063 0.000 2.362 21 D HA 0.141 4.784 4.640 0.004 0.000 0.242 21 D C -0.546 175.843 176.300 0.149 0.000 1.132 21 D CA 0.533 54.581 54.000 0.080 0.000 0.907 21 D CB 0.682 41.511 40.800 0.050 0.000 1.195 21 D HN 0.014 nan 8.370 nan 0.000 0.429 22 H N 1.901 121.002 119.070 0.052 0.000 3.079 22 H HA 0.182 4.741 4.556 0.004 0.000 0.356 22 H C -2.185 173.193 175.328 0.083 0.000 1.221 22 H CA -1.119 54.984 56.048 0.093 0.000 1.185 22 H CB 2.473 32.341 29.762 0.177 0.000 1.882 22 H HN 0.222 nan 8.280 nan 0.000 0.543 23 P HA -0.077 nan 4.420 nan 0.000 0.223 23 P C 0.277 177.671 177.300 0.157 0.000 1.151 23 P CA 0.694 63.800 63.100 0.009 0.000 0.787 23 P CB 0.517 32.158 31.700 -0.098 0.000 0.788 24 D N 0.588 121.230 120.400 0.405 0.000 2.316 24 D HA 0.111 4.754 4.640 0.004 0.000 0.245 24 D C -1.690 174.748 176.300 0.231 0.000 1.171 24 D CA -2.317 51.855 54.000 0.286 0.000 0.856 24 D CB 1.545 42.507 40.800 0.271 0.000 1.090 24 D HN -0.071 nan 8.370 nan 0.000 0.476 25 P HA -0.137 nan 4.420 nan 0.000 0.216 25 P C 1.511 178.876 177.300 0.108 0.000 1.150 25 P CA 0.415 63.583 63.100 0.114 0.000 0.837 25 P CB 0.270 32.021 31.700 0.085 0.000 0.786 26 L N -1.941 119.348 121.223 0.110 0.000 2.072 26 L HA -0.121 4.222 4.340 0.004 0.000 0.205 26 L C 2.306 179.229 176.870 0.089 0.000 1.079 26 L CA 1.778 56.678 54.840 0.100 0.000 0.752 26 L CB -1.540 40.579 42.059 0.099 0.000 0.906 26 L HN -0.117 nan 8.230 nan 0.000 0.436 27 Y N 0.589 120.848 120.300 -0.068 0.000 2.181 27 Y HA -0.231 4.322 4.550 0.005 0.000 0.288 27 Y C 2.943 178.771 175.900 -0.119 0.000 1.146 27 Y CA 2.122 60.124 58.100 -0.165 0.000 1.164 27 Y CB -0.305 37.946 38.460 -0.349 0.000 0.982 27 Y HN 0.238 nan 8.280 nan 0.000 0.515 28 R N 0.129 120.657 120.500 0.046 0.000 2.091 28 R HA -0.204 4.138 4.340 0.004 0.000 0.238 28 R C 2.070 178.352 176.300 -0.031 0.000 1.136 28 R CA 1.997 58.107 56.100 0.017 0.000 0.959 28 R CB -0.608 29.756 30.300 0.106 0.000 0.856 28 R HN 0.381 nan 8.270 nan 0.000 0.437 29 D N 0.350 120.751 120.400 0.001 0.000 2.092 29 D HA -0.196 4.446 4.640 0.004 0.000 0.193 29 D C 2.017 178.283 176.300 -0.057 0.000 0.994 29 D CA 1.576 55.584 54.000 0.014 0.000 0.828 29 D CB -0.205 40.637 40.800 0.069 0.000 0.963 29 D HN 0.298 nan 8.370 nan 0.000 0.450 30 L N -0.198 120.920 121.223 -0.176 0.000 2.042 30 L HA -0.172 4.170 4.340 0.004 0.000 0.210 30 L C 2.752 179.482 176.870 -0.234 0.000 1.076 30 L CA 0.823 55.492 54.840 -0.284 0.000 0.749 30 L CB -0.380 41.463 42.059 -0.361 0.000 0.893 30 L HN 0.176 nan 8.230 nan 0.000 0.432 31 L N -1.073 119.983 121.223 -0.279 0.000 2.056 31 L HA -0.205 4.137 4.340 0.004 0.000 0.207 31 L C 2.396 179.212 176.870 -0.091 0.000 1.078 31 L CA 1.270 55.972 54.840 -0.231 0.000 0.749 31 L CB -0.467 41.419 42.059 -0.289 0.000 0.901 31 L HN 0.349 nan 8.230 nan 0.000 0.433 32 Q N -0.781 118.990 119.800 -0.047 0.000 2.425 32 Q HA -0.121 4.221 4.340 0.004 0.000 0.204 32 Q C 1.484 177.524 176.000 0.067 0.000 0.933 32 Q CA 0.206 56.020 55.803 0.018 0.000 0.939 32 Q CB 0.055 28.809 28.738 0.025 0.000 1.044 32 Q HN 0.413 nan 8.270 nan 0.000 0.513 33 D N 0.572 121.019 120.400 0.078 0.000 2.103 33 D HA -0.219 4.424 4.640 0.004 0.000 0.190 33 D C 1.298 177.762 176.300 0.274 0.000 0.997 33 D CA 1.474 55.573 54.000 0.165 0.000 0.833 33 D CB 0.097 41.009 40.800 0.187 0.000 0.961 33 D HN 0.203 nan 8.370 nan 0.000 0.447 34 Y N 0.447 120.766 120.300 0.032 0.000 2.145 34 Y HA -0.044 4.511 4.550 0.008 0.000 0.286 34 Y C -0.539 175.380 175.900 0.031 0.000 1.145 34 Y CA 0.637 58.758 58.100 0.036 0.000 1.148 34 Y CB -1.741 36.739 38.460 0.032 0.000 0.981 34 Y HN 0.217 nan 8.280 nan 0.000 0.507 35 P HA -0.159 nan 4.420 nan 0.000 0.216 35 P C 1.318 178.662 177.300 0.072 0.000 1.150 35 P CA 2.038 65.199 63.100 0.101 0.000 0.837 35 P CB -0.053 31.697 31.700 0.084 0.000 0.786 36 R N -0.740 119.808 120.500 0.079 0.000 2.285 36 R HA 0.007 4.350 4.340 0.004 0.000 0.213 36 R C 2.050 178.377 176.300 0.045 0.000 1.068 36 R CA 0.620 56.755 56.100 0.059 0.000 1.004 36 R CB -0.284 30.053 30.300 0.063 0.000 0.873 36 R HN 0.248 nan 8.270 nan 0.000 0.467 37 R N 0.300 120.822 120.500 0.036 0.000 2.280 37 R HA 0.034 4.376 4.340 0.004 0.000 0.207 37 R C 1.085 177.391 176.300 0.011 0.000 1.043 37 R CA 0.482 56.586 56.100 0.006 0.000 1.006 37 R CB 0.000 30.265 30.300 -0.058 0.000 0.885 37 R HN 0.299 nan 8.270 nan 0.000 0.467 38 G N 0.047 108.858 108.800 0.018 0.000 2.553 38 G HA2 -0.003 3.960 3.960 0.004 0.000 0.242 38 G HA3 -0.003 3.960 3.960 0.004 0.000 0.242 38 G C 0.100 175.003 174.900 0.006 0.000 1.277 38 G CA -0.511 44.598 45.100 0.016 0.000 0.910 38 G HN 0.738 nan 8.290 nan 0.000 0.576 39 G N -2.477 106.320 108.800 -0.005 0.000 2.381 39 G HA2 0.441 4.403 3.960 0.004 0.000 0.672 39 G HA3 0.441 4.403 3.960 0.004 0.000 0.672 39 G C 0.267 175.142 174.900 -0.042 0.000 1.324 39 G CA 0.561 45.639 45.100 -0.036 0.000 0.975 39 G HN 1.148 nan 8.290 nan 0.000 0.593 40 K N -0.127 120.229 120.400 -0.073 0.000 2.365 40 K HA 0.087 4.410 4.320 0.004 0.000 0.199 40 K C 1.713 178.302 176.600 -0.019 0.000 1.045 40 K CA 1.166 57.423 56.287 -0.050 0.000 0.962 40 K CB -0.339 32.117 32.500 -0.073 0.000 0.759 40 K HN 0.846 nan 8.250 nan 0.000 0.469 41 M N 0.791 120.384 119.600 -0.012 0.000 2.249 41 M HA -0.223 4.259 4.480 0.004 0.000 0.198 41 M C 0.658 176.955 176.300 -0.006 0.000 0.394 41 M CA 0.084 55.384 55.300 -0.001 0.000 0.427 41 M CB -1.131 31.471 32.600 0.004 0.000 1.307 41 M HN 0.018 nan 8.290 nan 0.000 0.924 42 L N 0.385 121.600 121.223 -0.014 0.000 2.012 42 L HA -0.192 4.150 4.340 0.004 0.000 0.210 42 L C 2.397 179.234 176.870 -0.055 0.000 1.073 42 L CA 2.409 57.235 54.840 -0.023 0.000 0.748 42 L CB -0.644 41.403 42.059 -0.021 0.000 0.891 42 L HN 0.542 nan 8.230 nan 0.000 0.431 43 R N -1.107 119.340 120.500 -0.089 0.000 2.096 43 R HA -0.131 4.211 4.340 0.004 0.000 0.235 43 R C 2.210 178.481 176.300 -0.048 0.000 1.127 43 R CA 1.187 57.223 56.100 -0.107 0.000 0.968 43 R CB -0.671 29.568 30.300 -0.102 0.000 0.861 43 R HN 0.477 nan 8.270 nan 0.000 0.440 44 G N 1.022 109.813 108.800 -0.015 0.000 2.402 44 G HA2 -0.207 3.756 3.960 0.004 0.000 0.216 44 G HA3 -0.207 3.756 3.960 0.004 0.000 0.216 44 G C 1.262 176.144 174.900 -0.030 0.000 1.162 44 G CA 0.350 45.447 45.100 -0.007 0.000 0.777 44 G HN 0.038 nan 8.290 nan 0.000 0.539 45 L N 0.386 121.599 121.223 -0.017 0.000 2.046 45 L HA 0.061 4.403 4.340 0.004 0.000 0.208 45 L C 2.885 179.792 176.870 0.061 0.000 1.077 45 L CA 1.006 55.846 54.840 0.001 0.000 0.747 45 L CB -0.700 41.415 42.059 0.093 0.000 0.896 45 L HN 0.162 nan 8.230 nan 0.000 0.432 46 L N -1.385 119.865 121.223 0.044 0.000 2.042 46 L HA -0.267 4.076 4.340 0.004 0.000 0.210 46 L C 2.407 179.280 176.870 0.005 0.000 1.076 46 L CA 1.687 56.547 54.840 0.033 0.000 0.749 46 L CB -0.899 41.131 42.059 -0.049 0.000 0.893 46 L HN 0.295 nan 8.230 nan 0.000 0.432 47 T N -0.813 113.722 114.554 -0.032 0.000 2.746 47 T HA -0.144 4.208 4.350 0.004 0.000 0.267 47 T C 1.983 176.662 174.700 -0.036 0.000 1.039 47 T CA 1.337 63.413 62.100 -0.038 0.000 1.142 47 T CB -0.189 68.660 68.868 -0.031 0.000 0.866 47 T HN 0.056 nan 8.240 nan 0.000 0.444 48 V N 0.258 120.118 119.914 -0.090 0.000 2.261 48 V HA -0.182 3.940 4.120 0.004 0.000 0.246 48 V C 2.065 178.054 176.094 -0.176 0.000 1.047 48 V CA 1.635 63.828 62.300 -0.177 0.000 1.015 48 V CB -0.816 30.804 31.823 -0.339 0.000 0.642 48 V HN 0.556 nan 8.190 nan 0.000 0.446 49 Y N -0.086 120.189 120.300 -0.042 0.000 2.293 49 Y HA -0.204 4.347 4.550 0.003 0.000 0.291 49 Y C 2.917 178.794 175.900 -0.038 0.000 1.137 49 Y CA 1.418 59.489 58.100 -0.049 0.000 1.202 49 Y CB -0.272 38.159 38.460 -0.048 0.000 0.990 49 Y HN 0.232 nan 8.280 nan 0.000 0.537 50 S N -0.024 115.740 115.700 0.107 0.000 2.368 50 S HA -0.212 4.261 4.470 0.004 0.000 0.224 50 S C 2.297 177.029 174.600 0.221 0.000 1.029 50 S CA 1.048 59.317 58.200 0.116 0.000 0.988 50 S CB -0.492 62.739 63.200 0.052 0.000 0.838 50 S HN 0.450 nan 8.310 nan 0.000 0.462 51 A N 1.699 124.584 122.820 0.108 0.000 1.865 51 A HA 0.009 4.331 4.320 0.004 0.000 0.217 51 A C 2.236 179.890 177.584 0.117 0.000 1.191 51 A CA 1.620 53.718 52.037 0.101 0.000 0.623 51 A CB -0.957 18.072 19.000 0.049 0.000 0.826 51 A HN 0.578 nan 8.150 nan 0.000 0.444 52 L N -0.827 120.440 121.223 0.074 0.000 2.046 52 L HA -0.204 4.138 4.340 0.004 0.000 0.208 52 L C 3.091 179.999 176.870 0.063 0.000 1.077 52 L CA 1.078 55.956 54.840 0.063 0.000 0.747 52 L CB -0.621 41.471 42.059 0.055 0.000 0.896 52 L HN 0.451 nan 8.230 nan 0.000 0.432 53 A N -0.541 122.308 122.820 0.049 0.000 1.972 53 A HA -0.239 4.084 4.320 0.004 0.000 0.219 53 A C 1.840 179.359 177.584 -0.110 0.000 1.169 53 A CA 1.671 53.668 52.037 -0.067 0.000 0.635 53 A CB -0.791 18.094 19.000 -0.192 0.000 0.810 53 A HN 0.484 nan 8.150 nan 0.000 0.446 54 H N -1.793 117.285 119.070 0.014 0.000 2.551 54 H HA 0.334 4.892 4.556 0.004 0.000 0.266 54 H C 1.525 176.876 175.328 0.038 0.000 0.977 54 H CA 0.787 56.860 56.048 0.042 0.000 1.163 54 H CB 0.291 30.092 29.762 0.066 0.000 1.381 54 H HN 0.635 nan 8.280 nan 0.000 0.581 55 G N -0.464 108.409 108.800 0.122 0.000 2.144 55 G HA2 -0.195 3.767 3.960 0.004 0.000 0.218 55 G HA3 -0.195 3.767 3.960 0.004 0.000 0.218 55 G C 0.357 175.306 174.900 0.081 0.000 0.988 55 G CA 0.004 45.154 45.100 0.083 0.000 0.659 55 G HN 0.647 nan 8.290 nan 0.000 0.522 56 A N 0.702 123.579 122.820 0.095 0.000 2.286 56 A HA 0.821 5.143 4.320 0.004 0.000 0.286 56 A C -1.289 176.328 177.584 0.056 0.000 1.097 56 A CA -0.952 51.132 52.037 0.078 0.000 0.821 56 A CB 0.578 19.631 19.000 0.088 0.000 1.076 56 A HN 0.251 nan 8.150 nan 0.000 0.490 57 P HA 0.050 nan 4.420 nan 0.000 0.271 57 P C 0.845 178.155 177.300 0.018 0.000 1.218 57 P CA -0.381 62.734 63.100 0.025 0.000 0.780 57 P CB 0.693 32.403 31.700 0.016 0.000 0.901 58 L N 2.681 123.903 121.223 -0.002 0.000 2.013 58 L HA -0.227 4.115 4.340 0.004 0.000 0.212 58 L C 2.344 179.204 176.870 -0.016 0.000 1.073 58 L CA 2.223 57.050 54.840 -0.022 0.000 0.753 58 L CB -1.397 40.640 42.059 -0.035 0.000 0.890 58 L HN 0.385 nan 8.230 nan 0.000 0.432 59 E N -0.220 119.971 120.200 -0.016 0.000 2.118 59 E HA -0.200 4.153 4.350 0.004 0.000 0.195 59 E C 2.071 178.671 176.600 -0.001 0.000 0.992 59 E CA 1.598 57.984 56.400 -0.023 0.000 0.804 59 E CB -0.417 29.257 29.700 -0.043 0.000 0.741 59 E HN 0.592 nan 8.360 nan 0.000 0.458 60 A N 0.029 122.867 122.820 0.029 0.000 1.898 60 A HA -0.020 4.302 4.320 0.004 0.000 0.216 60 A C 2.485 180.194 177.584 0.208 0.000 1.181 60 A CA 1.750 53.868 52.037 0.136 0.000 0.620 60 A CB -1.292 17.802 19.000 0.157 0.000 0.819 60 A HN 0.413 nan 8.150 nan 0.000 0.442 61 G N -0.175 108.684 108.800 0.099 0.000 2.418 61 G HA2 -0.158 3.804 3.960 0.004 0.000 0.217 61 G HA3 -0.158 3.804 3.960 0.004 0.000 0.217 61 G C 1.564 176.492 174.900 0.046 0.000 1.158 61 G CA 1.032 46.169 45.100 0.060 0.000 0.771 61 G HN 0.423 nan 8.290 nan 0.000 0.545 62 L N 0.060 121.295 121.223 0.021 0.000 2.046 62 L HA -0.063 4.279 4.340 0.004 0.000 0.208 62 L C 2.929 179.834 176.870 0.059 0.000 1.077 62 L CA 1.317 56.162 54.840 0.008 0.000 0.747 62 L CB -0.398 41.651 42.059 -0.017 0.000 0.896 62 L HN 0.300 nan 8.230 nan 0.000 0.432 63 E N 0.056 120.322 120.200 0.110 0.000 2.072 63 E HA -0.183 4.170 4.350 0.004 0.000 0.191 63 E C 2.311 179.068 176.600 0.262 0.000 0.985 63 E CA 1.065 57.571 56.400 0.177 0.000 0.801 63 E CB -0.149 29.641 29.700 0.149 0.000 0.750 63 E HN 0.490 nan 8.360 nan 0.000 0.452 64 A N 1.555 124.555 122.820 0.300 0.000 1.933 64 A HA -0.079 4.243 4.320 0.004 0.000 0.218 64 A C 2.383 180.056 177.584 0.149 0.000 1.175 64 A CA 1.583 53.694 52.037 0.122 0.000 0.628 64 A CB -0.518 18.514 19.000 0.054 0.000 0.814 64 A HN 0.281 nan 8.150 nan 0.000 0.444 65 A N -1.064 121.818 122.820 0.104 0.000 1.930 65 A HA -0.050 4.273 4.320 0.004 0.000 0.217 65 A C 2.273 179.907 177.584 0.083 0.000 1.175 65 A CA 2.163 54.245 52.037 0.074 0.000 0.627 65 A CB -1.150 17.859 19.000 0.015 0.000 0.815 65 A HN 0.414 nan 8.150 nan 0.000 0.443 66 T N 0.303 114.899 114.554 0.070 0.000 2.746 66 T HA -0.019 4.333 4.350 0.004 0.000 0.267 66 T C 2.217 176.958 174.700 0.069 0.000 1.039 66 T CA 1.508 63.644 62.100 0.060 0.000 1.142 66 T CB -0.400 68.496 68.868 0.047 0.000 0.866 66 T HN 0.587 nan 8.240 nan 0.000 0.444 67 A N 1.122 123.966 122.820 0.039 0.000 1.902 67 A HA -0.000 4.322 4.320 0.004 0.000 0.217 67 A C 2.213 179.908 177.584 0.185 0.000 1.181 67 A CA 1.186 53.194 52.037 -0.048 0.000 0.623 67 A CB -0.755 17.950 19.000 -0.492 0.000 0.818 67 A HN 0.400 nan 8.150 nan 0.000 0.443 68 L N -0.418 121.001 121.223 0.326 0.000 2.141 68 L HA -0.073 4.270 4.340 0.004 0.000 0.209 68 L C 2.119 179.142 176.870 0.255 0.000 1.094 68 L CA 1.855 56.903 54.840 0.345 0.000 0.763 68 L CB -0.441 41.733 42.059 0.190 0.000 0.908 68 L HN 0.325 nan 8.230 nan 0.000 0.437 69 E N -0.532 119.767 120.200 0.165 0.000 2.152 69 E HA -0.164 4.188 4.350 0.004 0.000 0.192 69 E C 2.286 178.954 176.600 0.114 0.000 0.983 69 E CA 0.823 57.295 56.400 0.119 0.000 0.818 69 E CB -0.236 29.511 29.700 0.078 0.000 0.758 69 E HN 0.497 nan 8.360 nan 0.000 0.467 70 L N 0.124 121.432 121.223 0.142 0.000 2.046 70 L HA -0.174 4.168 4.340 0.004 0.000 0.208 70 L C 2.408 179.391 176.870 0.187 0.000 1.077 70 L CA 0.990 55.930 54.840 0.167 0.000 0.747 70 L CB -0.266 41.897 42.059 0.173 0.000 0.896 70 L HN 0.075 nan 8.230 nan 0.000 0.432 71 F N 1.014 120.966 119.950 0.004 0.000 2.069 71 F HA -0.355 4.174 4.527 0.004 0.000 0.298 71 F C 2.646 178.075 175.800 -0.619 0.000 1.113 71 F CA 2.248 60.029 58.000 -0.365 0.000 1.214 71 F CB -0.487 38.389 39.000 -0.207 0.000 0.978 71 F HN 0.136 nan 8.300 nan 0.000 0.474 72 Q N 0.933 120.564 119.800 -0.282 0.000 2.077 72 Q HA -0.252 4.090 4.340 0.004 0.000 0.206 72 Q C 1.956 177.774 176.000 -0.302 0.000 0.989 72 Q CA 2.425 58.054 55.803 -0.290 0.000 0.853 72 Q CB -0.712 28.054 28.738 0.046 0.000 0.907 72 Q HN 0.507 nan 8.270 nan 0.000 0.418 73 N N -0.357 118.261 118.700 -0.137 0.000 2.106 73 N HA -0.123 4.619 4.740 0.004 0.000 0.188 73 N C 1.658 177.151 175.510 -0.027 0.000 1.029 73 N CA 1.626 54.683 53.050 0.011 0.000 0.848 73 N CB -0.535 38.014 38.487 0.104 0.000 1.007 73 N HN 0.664 nan 8.380 nan 0.000 0.423 74 W N 1.334 122.513 121.300 -0.201 0.000 2.436 74 W HA 0.019 4.682 4.660 0.005 0.000 0.284 74 W C 1.399 177.675 176.519 -0.404 0.000 1.225 74 W CA 0.186 57.342 57.345 -0.316 0.000 1.271 74 W CB -0.973 28.305 29.460 -0.305 0.000 1.114 74 W HN -0.245 nan 8.180 nan 0.000 0.559 75 V N 2.693 121.993 119.914 -1.022 0.000 2.343 75 V HA -0.327 3.796 4.120 0.004 0.000 0.247 75 V C 2.749 178.646 176.094 -0.329 0.000 1.051 75 V CA 1.956 63.668 62.300 -0.980 0.000 1.036 75 V CB -0.879 30.028 31.823 -1.526 0.000 0.654 75 V HN 0.177 nan 8.190 nan 0.000 0.451 76 L N -0.768 120.346 121.223 -0.183 0.000 2.093 76 L HA -0.132 4.210 4.340 0.004 0.000 0.208 76 L C 2.472 179.476 176.870 0.223 0.000 1.085 76 L CA 0.991 55.887 54.840 0.092 0.000 0.755 76 L CB -0.596 41.591 42.059 0.214 0.000 0.904 76 L HN 0.204 nan 8.230 nan 0.000 0.435 77 V N -0.485 119.470 119.914 0.068 0.000 2.287 77 V HA -0.355 3.768 4.120 0.004 0.000 0.248 77 V C 2.302 178.477 176.094 0.135 0.000 1.053 77 V CA 1.986 64.216 62.300 -0.116 0.000 1.027 77 V CB -0.760 30.886 31.823 -0.295 0.000 0.646 77 V HN 0.506 nan 8.190 nan 0.000 0.447 78 H N -0.912 118.179 119.070 0.035 0.000 2.395 78 H HA -0.129 4.429 4.556 0.004 0.000 0.299 78 H C 2.213 177.553 175.328 0.019 0.000 1.070 78 H CA 1.046 57.121 56.048 0.045 0.000 1.356 78 H CB 0.134 29.980 29.762 0.141 0.000 1.401 78 H HN 0.411 nan 8.280 nan 0.000 0.524 79 D N 0.560 121.050 120.400 0.150 0.000 2.117 79 D HA -0.133 4.509 4.640 0.004 0.000 0.197 79 D C 1.662 178.019 176.300 0.095 0.000 0.987 79 D CA 1.008 55.065 54.000 0.096 0.000 0.829 79 D CB -0.334 40.507 40.800 0.068 0.000 0.961 79 D HN 0.348 nan 8.370 nan 0.000 0.460 80 D N 0.014 120.497 120.400 0.140 0.000 2.144 80 D HA -0.082 4.560 4.640 0.004 0.000 0.199 80 D C 2.260 178.552 176.300 -0.014 0.000 0.984 80 D CA 0.402 54.507 54.000 0.176 0.000 0.834 80 D CB -0.169 40.843 40.800 0.355 0.000 0.955 80 D HN 0.293 nan 8.370 nan 0.000 0.465 81 I N 0.927 121.354 120.570 -0.237 0.000 2.163 81 I HA -0.219 3.954 4.170 0.004 0.000 0.240 81 I C 2.227 178.226 176.117 -0.196 0.000 1.081 81 I CA 1.085 62.071 61.300 -0.524 0.000 1.353 81 I CB -0.212 37.566 38.000 -0.370 0.000 1.054 81 I HN -0.047 nan 8.210 nan 0.000 0.407 82 E N 0.780 120.935 120.200 -0.075 0.000 2.077 82 E HA -0.230 4.123 4.350 0.004 0.000 0.193 82 E C 1.528 178.144 176.600 0.026 0.000 0.989 82 E CA 1.411 57.805 56.400 -0.011 0.000 0.800 82 E CB -0.082 29.634 29.700 0.028 0.000 0.746 82 E HN 0.465 nan 8.360 nan 0.000 0.452 83 D N -0.932 119.496 120.400 0.047 0.000 2.289 83 D HA 0.013 4.655 4.640 0.004 0.000 0.207 83 D C 1.081 177.435 176.300 0.091 0.000 0.966 83 D CA 1.031 55.078 54.000 0.079 0.000 0.868 83 D CB 0.365 41.222 40.800 0.095 0.000 0.943 83 D HN 0.306 nan 8.370 nan 0.000 0.514 84 G N 0.699 109.551 108.800 0.086 0.000 2.171 84 G HA2 -0.252 3.710 3.960 0.004 0.000 0.238 84 G HA3 -0.252 3.710 3.960 0.004 0.000 0.238 84 G C 0.089 175.084 174.900 0.158 0.000 1.039 84 G CA 0.164 45.340 45.100 0.127 0.000 0.759 84 G HN 0.250 nan 8.290 nan 0.000 0.501 85 S N -0.415 115.399 115.700 0.189 0.000 2.548 85 S HA 0.371 4.843 4.470 0.004 0.000 0.277 85 S C 1.239 175.939 174.600 0.168 0.000 1.315 85 S CA -0.053 58.246 58.200 0.165 0.000 1.050 85 S CB 1.473 64.770 63.200 0.161 0.000 0.918 85 S HN 0.471 nan 8.310 nan 0.000 0.497 86 E N 1.043 121.279 120.200 0.060 0.000 2.250 86 E HA 0.050 4.403 4.350 0.004 0.000 0.192 86 E C 0.283 176.875 176.600 -0.014 0.000 0.986 86 E CA 0.416 56.809 56.400 -0.010 0.000 0.849 86 E CB 0.383 30.048 29.700 -0.058 0.000 0.797 86 E HN 0.547 nan 8.360 nan 0.000 0.482 87 E N 0.325 120.533 120.200 0.014 0.000 2.343 87 E HA 0.408 4.760 4.350 0.004 0.000 0.270 87 E C -1.345 175.261 176.600 0.011 0.000 0.895 87 E CA -0.915 55.487 56.400 0.003 0.000 0.767 87 E CB 1.410 31.100 29.700 -0.017 0.000 1.248 87 E HN -0.171 nan 8.360 nan 0.000 0.440 88 R N 2.397 122.876 120.500 -0.034 0.000 2.531 88 R HA 0.404 4.747 4.340 0.004 0.000 0.293 88 R C -1.242 174.977 176.300 -0.134 0.000 1.124 88 R CA -0.408 55.626 56.100 -0.111 0.000 0.945 88 R CB 0.386 30.529 30.300 -0.262 0.000 1.195 88 R HN 0.635 nan 8.270 nan 0.000 0.433 89 R N 3.410 123.865 120.500 -0.075 0.000 3.322 89 R HA -0.237 4.105 4.340 0.004 0.000 0.253 89 R C 0.462 176.741 176.300 -0.034 0.000 0.987 89 R CA 1.450 57.530 56.100 -0.033 0.000 0.666 89 R CB -1.588 28.688 30.300 -0.039 0.000 1.072 89 R HN 1.369 nan 8.270 nan 0.000 0.447 90 G N -0.872 107.903 108.800 -0.042 0.000 2.199 90 G HA2 -0.345 3.617 3.960 0.004 0.000 0.254 90 G HA3 -0.345 3.617 3.960 0.004 0.000 0.254 90 G C 0.132 175.015 174.900 -0.029 0.000 0.982 90 G CA 0.599 45.677 45.100 -0.037 0.000 0.632 90 G HN 0.516 nan 8.290 nan 0.000 0.529 91 R N 0.102 120.584 120.500 -0.030 0.000 2.854 91 R HA 0.519 4.861 4.340 0.004 0.000 0.271 91 R C -2.893 173.401 176.300 -0.010 0.000 0.994 91 R CA -2.210 53.882 56.100 -0.014 0.000 0.945 91 R CB 1.778 32.080 30.300 0.002 0.000 1.194 91 R HN -0.011 nan 8.270 nan 0.000 0.476 92 P HA -0.047 nan 4.420 nan 0.000 0.267 92 P C -0.665 176.660 177.300 0.043 0.000 1.200 92 P CA 0.225 63.319 63.100 -0.010 0.000 0.772 92 P CB 0.532 32.212 31.700 -0.034 0.000 0.855 93 A N 2.506 125.349 122.820 0.040 0.000 2.492 93 A HA -0.024 4.299 4.320 0.004 0.000 0.236 93 A C 1.431 179.136 177.584 0.201 0.000 1.078 93 A CA -0.111 52.042 52.037 0.193 0.000 0.773 93 A CB -0.556 18.554 19.000 0.182 0.000 1.023 93 A HN 0.650 nan 8.150 nan 0.000 0.504 94 L N 1.259 122.718 121.223 0.395 0.000 2.043 94 L HA -0.207 4.136 4.340 0.004 0.000 0.212 94 L C 2.464 179.466 176.870 0.218 0.000 1.075 94 L CA 2.740 57.728 54.840 0.247 0.000 0.752 94 L CB -0.698 41.331 42.059 -0.049 0.000 0.891 94 L HN 0.917 nan 8.230 nan 0.000 0.432 95 H N -2.197 116.945 119.070 0.119 0.000 2.556 95 H HA 0.105 4.664 4.556 0.004 0.000 0.268 95 H C 1.159 176.541 175.328 0.090 0.000 0.996 95 H CA 0.263 56.372 56.048 0.101 0.000 1.157 95 H CB -0.117 29.690 29.762 0.075 0.000 1.355 95 H HN 0.279 nan 8.280 nan 0.000 0.597 96 R N 0.226 120.565 120.500 -0.268 0.000 2.404 96 R HA 0.291 4.634 4.340 0.004 0.000 0.237 96 R C 1.883 178.125 176.300 -0.097 0.000 0.907 96 R CA -0.086 55.889 56.100 -0.208 0.000 1.063 96 R CB 0.412 30.556 30.300 -0.260 0.000 1.134 96 R HN 0.347 nan 8.270 nan 0.000 0.529 97 L N -0.632 120.559 121.223 -0.053 0.000 2.463 97 L HA 0.179 4.522 4.340 0.004 0.000 0.219 97 L C 0.268 176.912 176.870 -0.376 0.000 1.088 97 L CA 0.551 55.295 54.840 -0.160 0.000 0.849 97 L CB 0.165 42.173 42.059 -0.086 0.000 1.012 97 L HN 0.088 nan 8.230 nan 0.000 0.468 98 H N -1.592 117.492 119.070 0.023 0.000 2.980 98 H HA 0.316 4.874 4.556 0.004 0.000 0.367 98 H C -2.433 172.923 175.328 0.046 0.000 1.206 98 H CA -2.038 54.031 56.048 0.035 0.000 1.126 98 H CB 1.476 31.263 29.762 0.042 0.000 1.838 98 H HN -0.325 nan 8.280 nan 0.000 0.552 99 P HA -0.102 nan 4.420 nan 0.000 0.261 99 P C 1.336 178.720 177.300 0.141 0.000 1.173 99 P CA 0.236 63.410 63.100 0.123 0.000 0.760 99 P CB 0.590 32.348 31.700 0.097 0.000 0.783 100 M N 6.709 126.393 119.600 0.140 0.000 2.106 100 M HA -0.130 4.353 4.480 0.004 0.000 0.259 100 M C -1.149 175.203 176.300 0.087 0.000 1.068 100 M CA 2.547 57.937 55.300 0.151 0.000 1.100 100 M CB -2.156 30.527 32.600 0.139 0.000 1.351 100 M HN 0.197 nan 8.290 nan 0.000 0.404 101 P HA -0.109 nan 4.420 nan 0.000 0.218 101 P C 1.746 179.076 177.300 0.050 0.000 1.148 101 P CA 1.204 64.329 63.100 0.042 0.000 0.822 101 P CB -0.186 31.535 31.700 0.036 0.000 0.784 102 L N -1.429 119.831 121.223 0.061 0.000 2.109 102 L HA -0.102 4.241 4.340 0.004 0.000 0.207 102 L C 2.422 179.308 176.870 0.027 0.000 1.086 102 L CA 1.413 56.283 54.840 0.050 0.000 0.760 102 L CB -1.121 40.967 42.059 0.048 0.000 0.910 102 L HN -0.041 nan 8.230 nan 0.000 0.437 103 A N 0.056 122.902 122.820 0.044 0.000 1.930 103 A HA -0.163 4.160 4.320 0.004 0.000 0.217 103 A C 2.300 179.928 177.584 0.072 0.000 1.175 103 A CA 1.137 53.191 52.037 0.027 0.000 0.627 103 A CB -0.585 18.471 19.000 0.094 0.000 0.815 103 A HN 0.355 nan 8.150 nan 0.000 0.443 104 L N -0.194 121.077 121.223 0.081 0.000 1.989 104 L HA -0.246 4.097 4.340 0.004 0.000 0.211 104 L C 2.426 179.413 176.870 0.195 0.000 1.071 104 L CA 2.297 57.194 54.840 0.094 0.000 0.749 104 L CB -0.379 41.658 42.059 -0.036 0.000 0.890 104 L HN 0.558 nan 8.230 nan 0.000 0.431 105 N N -0.193 118.568 118.700 0.101 0.000 2.166 105 N HA -0.184 4.558 4.740 0.004 0.000 0.186 105 N C 1.736 177.295 175.510 0.081 0.000 1.019 105 N CA 1.560 54.668 53.050 0.097 0.000 0.856 105 N CB -0.126 38.410 38.487 0.082 0.000 0.993 105 N HN 0.435 nan 8.380 nan 0.000 0.426 106 A N -0.228 122.609 122.820 0.030 0.000 1.908 106 A HA -0.025 4.297 4.320 0.004 0.000 0.218 106 A C 2.322 179.847 177.584 -0.099 0.000 1.181 106 A CA 1.842 53.821 52.037 -0.096 0.000 0.627 106 A CB -1.506 17.389 19.000 -0.174 0.000 0.818 106 A HN 0.456 nan 8.150 nan 0.000 0.445 107 G N -0.378 108.398 108.800 -0.040 0.000 2.422 107 G HA2 -0.243 3.719 3.960 0.004 0.000 0.218 107 G HA3 -0.243 3.719 3.960 0.004 0.000 0.218 107 G C 1.145 175.886 174.900 -0.265 0.000 1.146 107 G CA 1.227 46.205 45.100 -0.205 0.000 0.769 107 G HN 0.465 nan 8.290 nan 0.000 0.547 108 D N 0.940 121.304 120.400 -0.060 0.000 2.117 108 D HA -0.012 4.630 4.640 0.004 0.000 0.198 108 D C 2.819 179.050 176.300 -0.115 0.000 0.982 108 D CA 1.175 55.127 54.000 -0.081 0.000 0.828 108 D CB -0.416 40.403 40.800 0.032 0.000 0.967 108 D HN 0.302 nan 8.370 nan 0.000 0.464 109 A N 0.503 123.286 122.820 -0.060 0.000 1.933 109 A HA -0.148 4.174 4.320 0.004 0.000 0.218 109 A C 2.248 179.790 177.584 -0.070 0.000 1.175 109 A CA 1.273 53.289 52.037 -0.034 0.000 0.628 109 A CB -0.520 18.471 19.000 -0.014 0.000 0.814 109 A HN 0.152 nan 8.150 nan 0.000 0.444 110 M N -1.851 117.683 119.600 -0.111 0.000 2.159 110 M HA -0.138 4.344 4.480 0.004 0.000 0.263 110 M C 2.155 178.413 176.300 -0.070 0.000 1.063 110 M CA 1.860 57.128 55.300 -0.053 0.000 1.110 110 M CB -0.572 32.033 32.600 0.009 0.000 1.374 110 M HN 0.700 nan 8.290 nan 0.000 0.411 111 H N -0.025 118.712 119.070 -0.554 0.000 2.353 111 H HA -0.118 4.441 4.556 0.005 0.000 0.300 111 H C 2.075 177.323 175.328 -0.133 0.000 1.090 111 H CA 1.211 56.774 56.048 -0.807 0.000 1.327 111 H CB 0.258 29.186 29.762 -1.390 0.000 1.383 111 H HN 0.392 nan 8.280 nan 0.000 0.508 112 A N 0.984 123.780 122.820 -0.040 0.000 1.933 112 A HA -0.157 4.165 4.320 0.004 0.000 0.218 112 A C 2.199 179.846 177.584 0.105 0.000 1.175 112 A CA 1.568 53.626 52.037 0.035 0.000 0.628 112 A CB -0.211 18.781 19.000 -0.013 0.000 0.814 112 A HN 0.467 nan 8.150 nan 0.000 0.444 113 E N -0.634 119.607 120.200 0.068 0.000 2.150 113 E HA -0.176 4.177 4.350 0.004 0.000 0.193 113 E C 1.936 178.577 176.600 0.067 0.000 0.985 113 E CA 1.074 57.516 56.400 0.070 0.000 0.814 113 E CB -0.469 29.264 29.700 0.054 0.000 0.752 113 E HN 0.769 nan 8.360 nan 0.000 0.466 114 M N -0.958 118.685 119.600 0.072 0.000 2.086 114 M HA -0.180 4.302 4.480 0.004 0.000 0.261 114 M C 1.746 177.950 176.300 -0.160 0.000 1.067 114 M CA 1.689 56.969 55.300 -0.035 0.000 1.116 114 M CB -0.221 32.408 32.600 0.048 0.000 1.348 114 M HN 0.101 nan 8.290 nan 0.000 0.407 115 W N -0.108 121.218 121.300 0.043 0.000 2.402 115 W HA 0.022 4.685 4.660 0.005 0.000 0.286 115 W C 2.387 178.902 176.519 -0.007 0.000 1.221 115 W CA 0.976 58.321 57.345 -0.000 0.000 1.257 115 W CB -0.821 28.630 29.460 -0.014 0.000 1.120 115 W HN 0.361 nan 8.180 nan 0.000 0.551 116 G N 0.502 109.415 108.800 0.188 0.000 2.418 116 G HA2 -0.249 3.713 3.960 0.004 0.000 0.217 116 G HA3 -0.249 3.713 3.960 0.004 0.000 0.217 116 G C 1.462 176.412 174.900 0.084 0.000 1.158 116 G CA 0.926 46.096 45.100 0.118 0.000 0.771 116 G HN 0.156 nan 8.290 nan 0.000 0.545 117 L N 0.515 121.769 121.223 0.052 0.000 2.017 117 L HA 0.045 4.387 4.340 0.004 0.000 0.208 117 L C 2.761 179.689 176.870 0.096 0.000 1.073 117 L CA 1.571 56.435 54.840 0.041 0.000 0.745 117 L CB -0.873 41.191 42.059 0.009 0.000 0.894 117 L HN 0.245 nan 8.230 nan 0.000 0.432 118 L N 0.003 121.261 121.223 0.058 0.000 2.046 118 L HA -0.167 4.176 4.340 0.004 0.000 0.208 118 L C 2.858 179.885 176.870 0.261 0.000 1.077 118 L CA 1.209 56.139 54.840 0.151 0.000 0.747 118 L CB -0.810 41.161 42.059 -0.146 0.000 0.896 118 L HN 0.316 nan 8.230 nan 0.000 0.432 119 A N -0.063 122.871 122.820 0.190 0.000 1.902 119 A HA -0.215 4.108 4.320 0.004 0.000 0.217 119 A C 2.176 179.817 177.584 0.095 0.000 1.181 119 A CA 1.658 53.787 52.037 0.154 0.000 0.623 119 A CB -0.408 18.669 19.000 0.128 0.000 0.818 119 A HN 0.466 nan 8.150 nan 0.000 0.443 120 E N -0.728 119.508 120.200 0.059 0.000 2.072 120 E HA -0.098 4.255 4.350 0.004 0.000 0.191 120 E C 2.138 178.688 176.600 -0.084 0.000 0.985 120 E CA 0.726 57.122 56.400 -0.006 0.000 0.801 120 E CB -0.358 29.332 29.700 -0.016 0.000 0.750 120 E HN 0.610 nan 8.360 nan 0.000 0.452 121 G N 1.584 110.295 108.800 -0.148 0.000 2.422 121 G HA2 -0.243 3.719 3.960 0.004 0.000 0.218 121 G HA3 -0.243 3.719 3.960 0.004 0.000 0.218 121 G C 1.596 176.274 174.900 -0.370 0.000 1.146 121 G CA 0.428 45.169 45.100 -0.598 0.000 0.769 121 G HN 0.177 nan 8.290 nan 0.000 0.547 122 L N 0.537 121.778 121.223 0.030 0.000 2.072 122 L HA 0.193 4.535 4.340 0.004 0.000 0.205 122 L C 3.136 180.021 176.870 0.026 0.000 1.079 122 L CA 1.637 56.546 54.840 0.116 0.000 0.752 122 L CB -0.272 41.906 42.059 0.198 0.000 0.906 122 L HN 0.228 nan 8.230 nan 0.000 0.436 123 A N 0.178 123.003 122.820 0.009 0.000 1.908 123 A HA -0.244 4.078 4.320 0.004 0.000 0.218 123 A C 2.306 179.872 177.584 -0.030 0.000 1.181 123 A CA 1.897 53.932 52.037 -0.004 0.000 0.627 123 A CB -0.616 18.381 19.000 -0.004 0.000 0.818 123 A HN 0.523 nan 8.150 nan 0.000 0.445 124 R N -1.655 118.803 120.500 -0.070 0.000 2.307 124 R HA 0.134 4.477 4.340 0.004 0.000 0.199 124 R C 1.341 177.597 176.300 -0.074 0.000 1.000 124 R CA 0.583 56.634 56.100 -0.081 0.000 1.023 124 R CB -0.158 30.070 30.300 -0.121 0.000 0.908 124 R HN 0.765 nan 8.270 nan 0.000 0.473 125 G N 0.301 109.064 108.800 -0.061 0.000 2.175 125 G HA2 -0.251 3.711 3.960 0.004 0.000 0.244 125 G HA3 -0.251 3.711 3.960 0.004 0.000 0.244 125 G C 0.607 175.484 174.900 -0.039 0.000 0.982 125 G CA -0.033 45.050 45.100 -0.029 0.000 0.641 125 G HN 0.208 nan 8.290 nan 0.000 0.527 126 L N -0.618 120.524 121.223 -0.135 0.000 2.209 126 L HA 0.412 4.754 4.340 0.004 0.000 0.207 126 L C 1.146 178.048 176.870 0.053 0.000 1.094 126 L CA 0.853 55.599 54.840 -0.156 0.000 0.790 126 L CB -0.030 41.780 42.059 -0.415 0.000 0.932 126 L HN 0.300 nan 8.230 nan 0.000 0.447 127 F N -0.005 119.956 119.950 0.018 0.000 2.444 127 F HA 0.390 4.919 4.527 0.004 0.000 0.342 127 F C -2.067 173.755 175.800 0.037 0.000 1.121 127 F CA -2.683 55.335 58.000 0.031 0.000 0.997 127 F CB 1.100 40.118 39.000 0.030 0.000 1.130 127 F HN -0.298 nan 8.300 nan 0.000 0.454 128 P HA 0.152 nan 4.420 nan 0.000 0.274 128 P C -2.129 175.256 177.300 0.142 0.000 1.237 128 P CA -1.213 61.974 63.100 0.144 0.000 0.793 128 P CB 0.476 32.238 31.700 0.103 0.000 0.977 129 P HA -0.195 nan 4.420 nan 0.000 0.217 129 P C 0.988 178.352 177.300 0.107 0.000 1.148 129 P CA 1.453 64.618 63.100 0.109 0.000 0.828 129 P CB -0.042 31.706 31.700 0.080 0.000 0.783 130 E N -0.881 119.371 120.200 0.088 0.000 2.209 130 E HA -0.126 4.226 4.350 0.004 0.000 0.196 130 E C 1.906 178.556 176.600 0.083 0.000 0.993 130 E CA 0.794 57.242 56.400 0.079 0.000 0.819 130 E CB -1.077 28.657 29.700 0.057 0.000 0.745 130 E HN 0.074 nan 8.360 nan 0.000 0.477 131 V N 0.202 120.155 119.914 0.066 0.000 2.427 131 V HA -0.218 3.904 4.120 0.004 0.000 0.248 131 V C 1.893 178.068 176.094 0.135 0.000 1.051 131 V CA 1.238 63.551 62.300 0.021 0.000 1.048 131 V CB -0.284 31.425 31.823 -0.189 0.000 0.666 131 V HN 0.219 nan 8.190 nan 0.000 0.456 132 L N -0.824 120.495 121.223 0.159 0.000 2.156 132 L HA -0.067 4.276 4.340 0.004 0.000 0.208 132 L C 2.180 179.280 176.870 0.383 0.000 1.095 132 L CA 1.599 56.621 54.840 0.303 0.000 0.770 132 L CB -0.633 41.619 42.059 0.321 0.000 0.914 132 L HN 0.232 nan 8.230 nan 0.000 0.439 133 L N -0.987 120.389 121.223 0.254 0.000 2.083 133 L HA -0.195 4.148 4.340 0.004 0.000 0.209 133 L C 2.562 179.584 176.870 0.252 0.000 1.083 133 L CA 1.009 55.999 54.840 0.250 0.000 0.752 133 L CB -0.473 41.681 42.059 0.158 0.000 0.899 133 L HN 0.259 nan 8.230 nan 0.000 0.433 134 E N 0.580 120.882 120.200 0.169 0.000 2.077 134 E HA -0.214 4.138 4.350 0.004 0.000 0.193 134 E C 1.976 178.576 176.600 -0.001 0.000 0.989 134 E CA 1.585 58.025 56.400 0.066 0.000 0.800 134 E CB -0.279 29.406 29.700 -0.025 0.000 0.746 134 E HN 0.329 nan 8.360 nan 0.000 0.452 135 F N 0.188 120.142 119.950 0.006 0.000 2.216 135 F HA -0.134 4.395 4.527 0.003 0.000 0.300 135 F C 2.502 178.387 175.800 0.141 0.000 1.085 135 F CA 1.749 59.688 58.000 -0.101 0.000 1.326 135 F CB -0.423 38.343 39.000 -0.391 0.000 1.027 135 F HN 0.314 nan 8.300 nan 0.000 0.497 136 H N -0.192 119.156 119.070 0.464 0.000 2.353 136 H HA -0.187 4.372 4.556 0.004 0.000 0.300 136 H C 2.159 177.604 175.328 0.195 0.000 1.090 136 H CA 1.784 58.099 56.048 0.445 0.000 1.327 136 H CB 0.054 30.005 29.762 0.315 0.000 1.383 136 H HN 0.220 nan 8.280 nan 0.000 0.508 137 E N 0.530 120.675 120.200 -0.092 0.000 2.110 137 E HA -0.101 4.252 4.350 0.004 0.000 0.193 137 E C 2.482 178.920 176.600 -0.270 0.000 0.988 137 E CA 1.188 57.425 56.400 -0.272 0.000 0.804 137 E CB -0.274 29.317 29.700 -0.182 0.000 0.745 137 E HN 0.293 nan 8.360 nan 0.000 0.458 138 V N -0.309 119.501 119.914 -0.174 0.000 2.255 138 V HA -0.275 3.847 4.120 0.004 0.000 0.247 138 V C 2.339 178.283 176.094 -0.250 0.000 1.051 138 V CA 1.798 63.955 62.300 -0.238 0.000 1.018 138 V CB -0.464 31.019 31.823 -0.568 0.000 0.641 138 V HN 0.205 nan 8.190 nan 0.000 0.445 139 V N -0.060 119.777 119.914 -0.128 0.000 2.358 139 V HA -0.233 3.890 4.120 0.004 0.000 0.246 139 V C 2.496 178.700 176.094 0.184 0.000 1.047 139 V CA 2.265 64.672 62.300 0.178 0.000 1.035 139 V CB -0.876 31.270 31.823 0.539 0.000 0.658 139 V HN 0.500 nan 8.190 nan 0.000 0.452 140 R N 0.271 120.796 120.500 0.040 0.000 2.083 140 R HA -0.167 4.175 4.340 0.004 0.000 0.237 140 R C 2.579 178.916 176.300 0.062 0.000 1.137 140 R CA 1.751 57.849 56.100 -0.003 0.000 0.951 140 R CB -0.183 29.969 30.300 -0.247 0.000 0.851 140 R HN 0.420 nan 8.270 nan 0.000 0.434 141 R N -0.676 119.824 120.500 -0.000 0.000 2.075 141 R HA -0.046 4.296 4.340 0.004 0.000 0.232 141 R C 2.292 178.730 176.300 0.231 0.000 1.126 141 R CA 1.880 58.056 56.100 0.127 0.000 0.963 141 R CB -0.385 29.844 30.300 -0.119 0.000 0.858 141 R HN 0.301 nan 8.270 nan 0.000 0.435 142 T N 1.134 115.798 114.554 0.183 0.000 2.746 142 T HA -0.133 4.220 4.350 0.004 0.000 0.267 142 T C 1.975 176.792 174.700 0.194 0.000 1.039 142 T CA 1.453 63.681 62.100 0.212 0.000 1.142 142 T CB -0.218 68.781 68.868 0.218 0.000 0.866 142 T HN 0.360 nan 8.240 nan 0.000 0.444 143 A N 0.554 123.506 122.820 0.220 0.000 1.933 143 A HA -0.088 4.235 4.320 0.004 0.000 0.218 143 A C 2.121 179.859 177.584 0.256 0.000 1.175 143 A CA 1.393 53.569 52.037 0.232 0.000 0.628 143 A CB -0.952 18.207 19.000 0.265 0.000 0.814 143 A HN 0.548 nan 8.150 nan 0.000 0.444 144 Y N 0.978 121.345 120.300 0.112 0.000 2.242 144 Y HA -0.021 4.532 4.550 0.004 0.000 0.291 144 Y C 2.409 178.380 175.900 0.117 0.000 1.137 144 Y CA 1.058 59.204 58.100 0.077 0.000 1.181 144 Y CB -0.864 37.585 38.460 -0.017 0.000 0.989 144 Y HN 0.212 nan 8.280 nan 0.000 0.527 145 G N -0.579 108.254 108.800 0.055 0.000 2.408 145 G HA2 -0.310 3.653 3.960 0.004 0.000 0.217 145 G HA3 -0.310 3.653 3.960 0.004 0.000 0.217 145 G C 1.496 176.391 174.900 -0.008 0.000 1.150 145 G CA 0.960 46.047 45.100 -0.022 0.000 0.776 145 G HN 0.426 nan 8.290 nan 0.000 0.542 146 Q N 0.183 120.027 119.800 0.073 0.000 2.119 146 Q HA -0.114 4.229 4.340 0.004 0.000 0.201 146 Q C 2.104 178.152 176.000 0.080 0.000 0.972 146 Q CA 2.001 57.852 55.803 0.079 0.000 0.847 146 Q CB -0.617 28.183 28.738 0.102 0.000 0.903 146 Q HN 0.712 nan 8.270 nan 0.000 0.433 147 H N -0.406 118.669 119.070 0.008 0.000 2.290 147 H HA -0.083 4.476 4.556 0.004 0.000 0.298 147 H C 1.669 176.976 175.328 -0.036 0.000 1.087 147 H CA 2.169 58.225 56.048 0.014 0.000 1.291 147 H CB -0.277 29.521 29.762 0.059 0.000 1.369 147 H HN 0.310 nan 8.280 nan 0.000 0.492 148 L N -0.155 120.963 121.223 -0.174 0.000 2.079 148 L HA -0.166 4.176 4.340 0.004 0.000 0.210 148 L C 2.316 179.147 176.870 -0.064 0.000 1.081 148 L CA 1.638 56.357 54.840 -0.202 0.000 0.752 148 L CB -0.462 41.424 42.059 -0.288 0.000 0.896 148 L HN 0.401 nan 8.230 nan 0.000 0.433 149 D N 0.212 120.592 120.400 -0.033 0.000 2.097 149 D HA -0.160 4.482 4.640 0.004 0.000 0.197 149 D C 2.297 178.669 176.300 0.120 0.000 0.984 149 D CA 1.240 55.266 54.000 0.044 0.000 0.826 149 D CB 0.007 40.823 40.800 0.027 0.000 0.973 149 D HN 0.167 nan 8.370 nan 0.000 0.460 150 L N -0.263 120.992 121.223 0.053 0.000 2.046 150 L HA -0.129 4.214 4.340 0.004 0.000 0.208 150 L C 2.436 179.335 176.870 0.049 0.000 1.077 150 L CA 0.441 55.317 54.840 0.060 0.000 0.747 150 L CB -0.397 41.675 42.059 0.021 0.000 0.896 150 L HN 0.159 nan 8.230 nan 0.000 0.432 151 L N -0.928 120.262 121.223 -0.054 0.000 2.083 151 L HA -0.217 4.126 4.340 0.004 0.000 0.209 151 L C 2.210 179.119 176.870 0.065 0.000 1.083 151 L CA 1.706 56.505 54.840 -0.067 0.000 0.752 151 L CB -0.609 41.322 42.059 -0.213 0.000 0.899 151 L HN 0.298 nan 8.230 nan 0.000 0.433 152 W N -0.094 121.197 121.300 -0.016 0.000 2.355 152 W HA -0.240 4.423 4.660 0.005 0.000 0.309 152 W C 2.394 179.033 176.519 0.200 0.000 1.206 152 W CA 2.445 59.841 57.345 0.085 0.000 1.284 152 W CB -0.395 29.130 29.460 0.108 0.000 1.145 152 W HN 0.041 nan 8.180 nan 0.000 0.502 153 T N 1.212 116.068 114.554 0.503 0.000 2.746 153 T HA -0.169 4.184 4.350 0.004 0.000 0.267 153 T C 1.667 176.481 174.700 0.191 0.000 1.039 153 T CA 1.741 64.087 62.100 0.410 0.000 1.142 153 T CB -0.483 68.596 68.868 0.351 0.000 0.866 153 T HN 0.109 nan 8.240 nan 0.000 0.444 154 L N 0.517 121.792 121.223 0.086 0.000 2.591 154 L HA 0.297 4.640 4.340 0.004 0.000 0.228 154 L C 1.569 178.385 176.870 -0.089 0.000 1.133 154 L CA -0.507 54.339 54.840 0.010 0.000 0.880 154 L CB -0.463 41.607 42.059 0.018 0.000 1.033 154 L HN 0.176 nan 8.230 nan 0.000 0.450 155 G N -0.605 108.087 108.800 -0.181 0.000 2.543 155 G HA2 0.443 4.405 3.960 0.004 0.000 0.290 155 G HA3 0.443 4.405 3.960 0.004 0.000 0.290 155 G C 0.569 175.198 174.900 -0.451 0.000 1.310 155 G CA 0.130 45.068 45.100 -0.270 0.000 1.025 155 G HN 0.149 nan 8.290 nan 0.000 0.502 156 G N -1.002 107.553 108.800 -0.408 0.000 3.107 156 G HA2 0.306 4.268 3.960 0.004 0.000 0.155 156 G HA3 0.306 4.268 3.960 0.004 0.000 0.155 156 G C 0.552 174.992 174.900 -0.767 0.000 1.875 156 G CA 0.523 45.351 45.100 -0.453 0.000 1.004 156 G HN 0.740 nan 8.290 nan 0.000 0.480 157 T N 1.312 115.560 114.554 -0.509 0.000 2.923 157 T HA 0.121 4.473 4.350 0.004 0.000 0.304 157 T C -0.473 173.848 174.700 -0.632 0.000 1.044 157 T CA 0.594 62.414 62.100 -0.467 0.000 1.141 157 T CB -0.019 68.725 68.868 -0.206 0.000 1.023 157 T HN 0.128 nan 8.240 nan 0.000 0.533 158 F N 1.876 121.664 119.950 -0.270 0.000 2.404 158 F HA 0.245 4.776 4.527 0.005 0.000 0.345 158 F C 0.967 176.724 175.800 -0.072 0.000 1.110 158 F CA -1.097 56.652 58.000 -0.417 0.000 1.130 158 F CB 0.682 39.355 39.000 -0.544 0.000 1.129 158 F HN 0.423 nan 8.300 nan 0.000 0.500 159 D N 4.268 124.810 120.400 0.236 0.000 2.339 159 D HA 0.128 4.771 4.640 0.004 0.000 0.256 159 D C 0.335 176.934 176.300 0.498 0.000 1.214 159 D CA 0.179 54.382 54.000 0.338 0.000 0.877 159 D CB 0.749 41.748 40.800 0.332 0.000 1.111 159 D HN 0.545 nan 8.370 nan 0.000 0.478 160 L N 3.363 124.769 121.223 0.305 0.000 2.667 160 L HA 0.237 4.579 4.340 0.004 0.000 0.232 160 L C 1.023 177.983 176.870 0.149 0.000 1.138 160 L CA -0.282 54.703 54.840 0.241 0.000 0.921 160 L CB -0.018 42.145 42.059 0.174 0.000 1.180 160 L HN 0.088 nan 8.230 nan 0.000 0.487 161 R N 1.241 121.835 120.500 0.158 0.000 2.421 161 R HA 0.041 4.383 4.340 0.004 0.000 0.305 161 R C -1.423 174.951 176.300 0.124 0.000 1.039 161 R CA -1.297 54.881 56.100 0.129 0.000 1.003 161 R CB 0.340 30.720 30.300 0.134 0.000 0.959 161 R HN -0.119 nan 8.270 nan 0.000 0.427 162 P HA -0.262 nan 4.420 nan 0.000 0.216 162 P C 0.808 178.235 177.300 0.212 0.000 1.150 162 P CA 1.327 64.496 63.100 0.116 0.000 0.837 162 P CB 0.146 31.988 31.700 0.237 0.000 0.786 163 E N -0.156 120.209 120.200 0.276 0.000 2.118 163 E HA -0.263 4.089 4.350 0.004 0.000 0.195 163 E C 1.582 178.314 176.600 0.219 0.000 0.992 163 E CA 1.626 58.207 56.400 0.302 0.000 0.804 163 E CB -1.020 28.805 29.700 0.210 0.000 0.741 163 E HN 0.206 nan 8.360 nan 0.000 0.458 164 D N -0.065 120.430 120.400 0.159 0.000 2.149 164 D HA -0.197 4.445 4.640 0.004 0.000 0.201 164 D C 1.822 178.151 176.300 0.048 0.000 0.972 164 D CA 0.897 54.969 54.000 0.120 0.000 0.835 164 D CB -0.202 40.684 40.800 0.144 0.000 0.966 164 D HN 0.317 nan 8.370 nan 0.000 0.476 165 Y N -0.020 120.212 120.300 -0.115 0.000 2.145 165 Y HA -0.165 4.387 4.550 0.003 0.000 0.286 165 Y C 1.664 177.442 175.900 -0.204 0.000 1.145 165 Y CA 1.619 59.555 58.100 -0.274 0.000 1.148 165 Y CB -0.663 37.514 38.460 -0.472 0.000 0.981 165 Y HN 0.014 nan 8.280 nan 0.000 0.507 166 F N 0.172 120.051 119.950 -0.117 0.000 2.216 166 F HA -0.152 4.377 4.527 0.003 0.000 0.300 166 F C 2.757 178.485 175.800 -0.119 0.000 1.085 166 F CA 1.463 59.363 58.000 -0.166 0.000 1.326 166 F CB -0.358 38.661 39.000 0.032 0.000 1.027 166 F HN -0.034 nan 8.300 nan 0.000 0.497 167 R N 0.405 120.984 120.500 0.132 0.000 2.073 167 R HA -0.201 4.141 4.340 0.004 0.000 0.234 167 R C 2.377 178.769 176.300 0.154 0.000 1.134 167 R CA 1.471 57.672 56.100 0.170 0.000 0.952 167 R CB -0.348 30.046 30.300 0.156 0.000 0.850 167 R HN 0.202 nan 8.270 nan 0.000 0.433 168 M N 0.581 120.159 119.600 -0.037 0.000 2.067 168 M HA -0.132 4.350 4.480 0.004 0.000 0.260 168 M C 2.077 178.328 176.300 -0.082 0.000 1.069 168 M CA 1.675 56.916 55.300 -0.099 0.000 1.117 168 M CB -0.611 31.876 32.600 -0.188 0.000 1.334 168 M HN 0.214 nan 8.290 nan 0.000 0.407 169 V N 1.190 120.943 119.914 -0.268 0.000 2.626 169 V HA -0.164 3.959 4.120 0.004 0.000 0.252 169 V C 2.558 178.642 176.094 -0.016 0.000 1.067 169 V CA 1.736 63.918 62.300 -0.197 0.000 1.081 169 V CB -0.874 30.693 31.823 -0.426 0.000 0.686 169 V HN 0.611 nan 8.190 nan 0.000 0.468 170 A N -1.009 121.824 122.820 0.021 0.000 1.933 170 A HA -0.263 4.060 4.320 0.004 0.000 0.218 170 A C 1.890 179.464 177.584 -0.016 0.000 1.175 170 A CA 2.320 54.366 52.037 0.014 0.000 0.628 170 A CB -0.731 18.265 19.000 -0.007 0.000 0.814 170 A HN 0.762 nan 8.150 nan 0.000 0.444 171 H N -1.056 118.057 119.070 0.072 0.000 2.355 171 H HA 0.070 4.628 4.556 0.004 0.000 0.303 171 H C 2.055 177.462 175.328 0.132 0.000 1.061 171 H CA 1.506 57.615 56.048 0.102 0.000 1.368 171 H CB -0.020 29.799 29.762 0.094 0.000 1.412 171 H HN 0.468 nan 8.280 nan 0.000 0.523 172 K N 0.004 120.532 120.400 0.213 0.000 2.057 172 K HA -0.062 4.261 4.320 0.004 0.000 0.207 172 K C 1.566 178.333 176.600 0.278 0.000 1.049 172 K CA 1.447 57.846 56.287 0.188 0.000 0.931 172 K CB 0.103 32.663 32.500 0.099 0.000 0.714 172 K HN 0.314 nan 8.250 nan 0.000 0.440 173 A N -0.749 122.205 122.820 0.222 0.000 1.937 173 A HA 0.369 4.691 4.320 0.004 0.000 0.198 173 A C 1.887 179.465 177.584 -0.009 0.000 1.635 173 A CA 0.474 52.625 52.037 0.190 0.000 1.111 173 A CB -0.208 18.884 19.000 0.154 0.000 1.165 173 A HN 0.262 nan 8.150 nan 0.000 0.460 174 A N -0.710 122.128 122.820 0.030 0.000 1.902 174 A HA -0.085 4.238 4.320 0.004 0.000 0.217 174 A C 2.017 179.555 177.584 -0.076 0.000 1.181 174 A CA 1.829 53.843 52.037 -0.039 0.000 0.623 174 A CB -0.904 18.099 19.000 0.005 0.000 0.818 174 A HN 0.714 nan 8.150 nan 0.000 0.443 175 Y N -0.167 120.090 120.300 -0.072 0.000 2.089 175 Y HA -0.321 4.231 4.550 0.004 0.000 0.282 175 Y C 2.399 178.253 175.900 -0.077 0.000 1.139 175 Y CA 2.465 60.520 58.100 -0.075 0.000 1.123 175 Y CB -0.688 37.736 38.460 -0.060 0.000 0.980 175 Y HN 0.553 nan 8.280 nan 0.000 0.493 176 Y N -1.401 118.920 120.300 0.034 0.000 2.373 176 Y HA -0.016 4.536 4.550 0.004 0.000 0.293 176 Y C 2.009 177.790 175.900 -0.198 0.000 1.129 176 Y CA 1.365 59.403 58.100 -0.103 0.000 1.226 176 Y CB -1.165 37.297 38.460 0.004 0.000 1.000 176 Y HN -0.032 nan 8.280 nan 0.000 0.549 177 T N 0.291 114.386 114.554 -0.765 0.000 2.851 177 T HA 0.107 4.460 4.350 0.004 0.000 0.262 177 T C 1.887 176.271 174.700 -0.526 0.000 1.043 177 T CA 1.620 63.222 62.100 -0.830 0.000 1.140 177 T CB -0.321 67.943 68.868 -1.007 0.000 0.872 177 T HN 0.547 nan 8.240 nan 0.000 0.446 178 A N -0.150 122.420 122.820 -0.417 0.000 2.066 178 A HA 0.424 4.746 4.320 0.004 0.000 0.198 178 A C 2.213 179.606 177.584 -0.318 0.000 1.405 178 A CA 0.005 51.853 52.037 -0.316 0.000 0.973 178 A CB -0.033 18.825 19.000 -0.236 0.000 1.026 178 A HN 0.255 nan 8.150 nan 0.000 0.474 179 V N 0.343 120.003 119.914 -0.424 0.000 2.346 179 V HA -0.114 4.009 4.120 0.004 0.000 0.244 179 V C 3.014 178.786 176.094 -0.537 0.000 1.037 179 V CA 1.859 63.850 62.300 -0.515 0.000 1.029 179 V CB -1.059 30.252 31.823 -0.853 0.000 0.663 179 V HN 0.526 nan 8.190 nan 0.000 0.454 180 A N 0.698 123.138 122.820 -0.633 0.000 1.908 180 A HA -0.144 4.178 4.320 0.004 0.000 0.218 180 A C 0.520 177.915 177.584 -0.315 0.000 1.181 180 A CA 2.194 53.956 52.037 -0.459 0.000 0.627 180 A CB -1.902 16.852 19.000 -0.410 0.000 0.818 180 A HN 0.518 nan 8.150 nan 0.000 0.445 181 P HA -0.122 nan 4.420 nan 0.000 0.216 181 P C 1.442 178.640 177.300 -0.171 0.000 1.150 181 P CA 0.868 63.854 63.100 -0.191 0.000 0.837 181 P CB -0.104 31.495 31.700 -0.169 0.000 0.786 182 L N -1.210 119.883 121.223 -0.217 0.000 2.023 182 L HA -0.110 4.232 4.340 0.004 0.000 0.205 182 L C 2.633 179.435 176.870 -0.114 0.000 1.073 182 L CA 1.531 56.205 54.840 -0.276 0.000 0.745 182 L CB -0.709 41.024 42.059 -0.544 0.000 0.900 182 L HN -0.133 nan 8.230 nan 0.000 0.435 183 R N 0.137 120.623 120.500 -0.023 0.000 2.081 183 R HA -0.131 4.212 4.340 0.004 0.000 0.235 183 R C 2.330 178.592 176.300 -0.064 0.000 1.131 183 R CA 1.191 57.329 56.100 0.063 0.000 0.960 183 R CB -0.441 29.864 30.300 0.009 0.000 0.856 183 R HN 0.303 nan 8.270 nan 0.000 0.436 184 L N -0.373 120.773 121.223 -0.127 0.000 2.083 184 L HA -0.132 4.210 4.340 0.004 0.000 0.209 184 L C 2.572 179.365 176.870 -0.129 0.000 1.083 184 L CA 1.417 56.183 54.840 -0.125 0.000 0.752 184 L CB -0.811 41.163 42.059 -0.140 0.000 0.899 184 L HN 0.385 nan 8.230 nan 0.000 0.433 185 G N -0.442 108.252 108.800 -0.176 0.000 2.446 185 G HA2 -0.278 3.685 3.960 0.004 0.000 0.217 185 G HA3 -0.278 3.685 3.960 0.004 0.000 0.217 185 G C 1.754 176.354 174.900 -0.500 0.000 1.168 185 G CA 0.871 45.836 45.100 -0.225 0.000 0.771 185 G HN 0.479 nan 8.290 nan 0.000 0.551 186 A N 0.514 122.857 122.820 -0.796 0.000 1.873 186 A HA 0.130 4.452 4.320 0.004 0.000 0.215 186 A C 2.458 179.954 177.584 -0.146 0.000 1.186 186 A CA 1.275 53.004 52.037 -0.512 0.000 0.616 186 A CB -0.424 18.442 19.000 -0.222 0.000 0.823 186 A HN 0.347 nan 8.150 nan 0.000 0.442 187 L N -0.660 120.503 121.223 -0.101 0.000 2.083 187 L HA -0.174 4.169 4.340 0.004 0.000 0.209 187 L C 2.460 179.333 176.870 0.005 0.000 1.083 187 L CA 0.979 55.802 54.840 -0.028 0.000 0.752 187 L CB -0.567 41.480 42.059 -0.020 0.000 0.899 187 L HN 0.353 nan 8.230 nan 0.000 0.433 188 L N -0.289 120.934 121.223 -0.000 0.000 2.191 188 L HA -0.144 4.199 4.340 0.004 0.000 0.212 188 L C 2.390 179.304 176.870 0.074 0.000 1.103 188 L CA 0.894 55.774 54.840 0.067 0.000 0.769 188 L CB -0.492 41.614 42.059 0.077 0.000 0.908 188 L HN 0.228 nan 8.230 nan 0.000 0.438 189 A N -0.664 122.185 122.820 0.049 0.000 2.307 189 A HA 0.373 4.696 4.320 0.004 0.000 0.218 189 A C 1.638 179.259 177.584 0.061 0.000 1.228 189 A CA 0.538 52.618 52.037 0.072 0.000 0.857 189 A CB -0.341 18.727 19.000 0.113 0.000 0.897 189 A HN 0.460 nan 8.150 nan 0.000 0.495 190 G N -0.274 108.556 108.800 0.050 0.000 2.160 190 G HA2 -0.261 3.702 3.960 0.004 0.000 0.251 190 G HA3 -0.261 3.702 3.960 0.004 0.000 0.251 190 G C 0.060 174.982 174.900 0.038 0.000 1.008 190 G CA 0.705 45.832 45.100 0.045 0.000 0.724 190 G HN 0.602 nan 8.290 nan 0.000 0.514 191 K N 0.066 120.486 120.400 0.034 0.000 2.156 191 K HA 0.573 4.896 4.320 0.004 0.000 0.250 191 K C -0.055 176.548 176.600 0.005 0.000 0.955 191 K CA -0.605 55.701 56.287 0.032 0.000 0.855 191 K CB 1.387 33.931 32.500 0.073 0.000 1.101 191 K HN 0.042 nan 8.250 nan 0.000 0.434 192 T N 4.154 118.705 114.554 -0.005 0.000 2.737 192 T HA 0.181 4.533 4.350 0.004 0.000 0.296 192 T C -2.321 172.333 174.700 -0.076 0.000 0.922 192 T CA -1.258 60.825 62.100 -0.028 0.000 1.079 192 T CB 0.384 69.237 68.868 -0.024 0.000 0.892 192 T HN 0.264 nan 8.240 nan 0.000 0.514 193 P HA 0.238 nan 4.420 nan 0.000 0.267 193 P C -2.368 174.737 177.300 -0.325 0.000 1.205 193 P CA -1.144 61.814 63.100 -0.236 0.000 0.765 193 P CB -0.262 31.391 31.700 -0.078 0.000 0.828 194 P HA 0.041 nan 4.420 nan 0.000 0.269 194 P C 0.588 177.729 177.300 -0.265 0.000 1.215 194 P CA -0.075 62.794 63.100 -0.385 0.000 0.780 194 P CB 0.488 31.924 31.700 -0.438 0.000 0.898 195 A N 2.446 125.188 122.820 -0.129 0.000 2.019 195 A HA -0.132 4.191 4.320 0.004 0.000 0.219 195 A C 2.074 179.642 177.584 -0.028 0.000 1.164 195 A CA 1.899 53.902 52.037 -0.056 0.000 0.644 195 A CB -1.552 17.426 19.000 -0.036 0.000 0.805 195 A HN 0.569 nan 8.150 nan 0.000 0.449 196 A N -1.287 121.506 122.820 -0.046 0.000 2.019 196 A HA -0.123 4.199 4.320 0.004 0.000 0.219 196 A C 2.003 179.664 177.584 0.128 0.000 1.164 196 A CA 1.280 53.321 52.037 0.007 0.000 0.644 196 A CB -0.815 18.173 19.000 -0.020 0.000 0.805 196 A HN 0.723 nan 8.150 nan 0.000 0.449 197 Y N -0.848 119.420 120.300 -0.052 0.000 2.181 197 Y HA -0.231 4.322 4.550 0.005 0.000 0.288 197 Y C 2.658 178.508 175.900 -0.083 0.000 1.146 197 Y CA 1.296 59.364 58.100 -0.054 0.000 1.164 197 Y CB -0.019 38.430 38.460 -0.019 0.000 0.982 197 Y HN 0.533 nan 8.280 nan 0.000 0.515 198 E N 0.737 121.002 120.200 0.108 0.000 2.046 198 E HA -0.220 4.132 4.350 0.004 0.000 0.190 198 E C 2.060 178.669 176.600 0.015 0.000 0.982 198 E CA 0.927 57.351 56.400 0.041 0.000 0.800 198 E CB -0.051 29.702 29.700 0.089 0.000 0.756 198 E HN 0.434 nan 8.360 nan 0.000 0.449 199 E N -0.557 119.651 120.200 0.014 0.000 2.051 199 E HA -0.156 4.196 4.350 0.004 0.000 0.192 199 E C 1.963 178.543 176.600 -0.034 0.000 0.991 199 E CA 1.281 57.674 56.400 -0.011 0.000 0.799 199 E CB -0.252 29.438 29.700 -0.017 0.000 0.748 199 E HN 0.365 nan 8.360 nan 0.000 0.449 200 G N -0.037 108.741 108.800 -0.037 0.000 2.394 200 G HA2 -0.174 3.788 3.960 0.004 0.000 0.215 200 G HA3 -0.174 3.788 3.960 0.004 0.000 0.215 200 G C 1.553 176.407 174.900 -0.075 0.000 1.165 200 G CA 0.610 45.669 45.100 -0.068 0.000 0.784 200 G HN 0.421 nan 8.290 nan 0.000 0.535 201 G N 0.923 109.677 108.800 -0.077 0.000 2.422 201 G HA2 -0.152 3.810 3.960 0.004 0.000 0.218 201 G HA3 -0.152 3.810 3.960 0.004 0.000 0.218 201 G C 1.778 176.615 174.900 -0.105 0.000 1.146 201 G CA 0.642 45.673 45.100 -0.114 0.000 0.769 201 G HN 0.414 nan 8.290 nan 0.000 0.547 202 L N -0.518 120.661 121.223 -0.073 0.000 2.141 202 L HA -0.019 4.324 4.340 0.004 0.000 0.209 202 L C 3.169 180.014 176.870 -0.043 0.000 1.094 202 L CA 0.849 55.661 54.840 -0.048 0.000 0.763 202 L CB -0.271 41.775 42.059 -0.021 0.000 0.908 202 L HN 0.168 nan 8.230 nan 0.000 0.437 203 R N -0.133 120.333 120.500 -0.057 0.000 2.075 203 R HA -0.099 4.244 4.340 0.004 0.000 0.232 203 R C 2.290 178.568 176.300 -0.037 0.000 1.126 203 R CA 1.100 57.163 56.100 -0.061 0.000 0.963 203 R CB -0.289 29.964 30.300 -0.079 0.000 0.858 203 R HN 0.271 nan 8.270 nan 0.000 0.435 204 L N -0.622 120.574 121.223 -0.044 0.000 2.056 204 L HA -0.077 4.266 4.340 0.004 0.000 0.207 204 L C 2.517 179.391 176.870 0.006 0.000 1.078 204 L CA 1.402 56.227 54.840 -0.025 0.000 0.749 204 L CB -0.671 41.359 42.059 -0.048 0.000 0.901 204 L HN 0.379 nan 8.230 nan 0.000 0.433 205 G N -1.118 107.662 108.800 -0.034 0.000 2.422 205 G HA2 -0.187 3.775 3.960 0.004 0.000 0.218 205 G HA3 -0.187 3.775 3.960 0.004 0.000 0.218 205 G C 1.585 176.536 174.900 0.085 0.000 1.140 205 G CA 1.125 46.206 45.100 -0.032 0.000 0.775 205 G HN 0.269 nan 8.290 nan 0.000 0.545 206 T N 1.453 116.051 114.554 0.073 0.000 2.812 206 T HA 0.115 4.468 4.350 0.004 0.000 0.264 206 T C 2.839 177.628 174.700 0.148 0.000 1.042 206 T CA 1.202 63.381 62.100 0.132 0.000 1.140 206 T CB -0.259 68.695 68.868 0.143 0.000 0.870 206 T HN 0.342 nan 8.240 nan 0.000 0.445 207 A N 1.269 124.148 122.820 0.098 0.000 1.908 207 A HA -0.068 4.254 4.320 0.004 0.000 0.218 207 A C 1.999 179.629 177.584 0.077 0.000 1.181 207 A CA 1.481 53.557 52.037 0.065 0.000 0.627 207 A CB -1.052 17.964 19.000 0.027 0.000 0.818 207 A HN 0.509 nan 8.150 nan 0.000 0.445 208 F N 0.553 120.487 119.950 -0.028 0.000 2.095 208 F HA -0.265 4.265 4.527 0.005 0.000 0.298 208 F C 2.423 178.214 175.800 -0.015 0.000 1.104 208 F CA 2.485 60.463 58.000 -0.038 0.000 1.232 208 F CB -0.317 38.639 39.000 -0.073 0.000 0.987 208 F HN 0.312 nan 8.300 nan 0.000 0.475 209 Q N 0.919 120.815 119.800 0.159 0.000 2.084 209 Q HA -0.156 4.186 4.340 0.004 0.000 0.202 209 Q C 2.054 178.047 176.000 -0.011 0.000 0.978 209 Q CA 2.240 58.084 55.803 0.070 0.000 0.844 209 Q CB -0.591 28.250 28.738 0.172 0.000 0.898 209 Q HN 0.658 nan 8.270 nan 0.000 0.426 210 I N -0.803 119.788 120.570 0.035 0.000 2.208 210 I HA -0.282 3.890 4.170 0.004 0.000 0.245 210 I C 2.014 178.089 176.117 -0.070 0.000 1.097 210 I CA 0.947 62.254 61.300 0.013 0.000 1.363 210 I CB -0.295 37.727 38.000 0.035 0.000 1.051 210 I HN 0.064 nan 8.210 nan 0.000 0.413 211 V N 0.507 120.343 119.914 -0.129 0.000 2.343 211 V HA -0.301 3.822 4.120 0.004 0.000 0.247 211 V C 2.064 178.035 176.094 -0.206 0.000 1.051 211 V CA 2.026 64.225 62.300 -0.168 0.000 1.036 211 V CB -0.632 31.069 31.823 -0.204 0.000 0.654 211 V HN 0.380 nan 8.190 nan 0.000 0.451 212 D N 0.102 120.316 120.400 -0.311 0.000 2.123 212 D HA -0.164 4.479 4.640 0.004 0.000 0.196 212 D C 1.911 178.140 176.300 -0.119 0.000 0.992 212 D CA 1.344 55.191 54.000 -0.254 0.000 0.833 212 D CB -0.262 40.370 40.800 -0.281 0.000 0.954 212 D HN 0.417 nan 8.370 nan 0.000 0.455 213 D N -0.551 119.795 120.400 -0.091 0.000 2.144 213 D HA -0.088 4.555 4.640 0.004 0.000 0.200 213 D C 2.230 178.489 176.300 -0.069 0.000 0.978 213 D CA 0.372 54.336 54.000 -0.061 0.000 0.833 213 D CB -0.230 40.542 40.800 -0.047 0.000 0.961 213 D HN 0.106 nan 8.370 nan 0.000 0.470 214 V N 1.019 120.889 119.914 -0.074 0.000 2.358 214 V HA -0.182 3.941 4.120 0.004 0.000 0.246 214 V C 2.610 178.664 176.094 -0.066 0.000 1.047 214 V CA 1.008 63.268 62.300 -0.068 0.000 1.035 214 V CB -0.434 31.352 31.823 -0.062 0.000 0.658 214 V HN 0.200 nan 8.190 nan 0.000 0.452 215 L N 0.390 121.573 121.223 -0.067 0.000 2.131 215 L HA -0.202 4.141 4.340 0.004 0.000 0.210 215 L C 2.455 179.294 176.870 -0.051 0.000 1.092 215 L CA 1.705 56.514 54.840 -0.053 0.000 0.759 215 L CB -0.737 41.299 42.059 -0.038 0.000 0.903 215 L HN 0.480 nan 8.230 nan 0.000 0.435 216 N N 0.455 119.125 118.700 -0.050 0.000 2.309 216 N HA -0.137 4.605 4.740 0.004 0.000 0.182 216 N C 1.866 177.346 175.510 -0.050 0.000 1.018 216 N CA 0.880 53.906 53.050 -0.039 0.000 0.876 216 N CB 0.206 38.677 38.487 -0.025 0.000 0.972 216 N HN 0.356 nan 8.380 nan 0.000 0.434 217 L N 0.532 121.715 121.223 -0.068 0.000 2.162 217 L HA 0.070 4.412 4.340 0.004 0.000 0.205 217 L C 0.847 177.669 176.870 -0.079 0.000 1.086 217 L CA 0.498 55.287 54.840 -0.086 0.000 0.778 217 L CB -0.180 41.813 42.059 -0.110 0.000 0.928 217 L HN 0.094 nan 8.230 nan 0.000 0.446 218 E N -0.094 120.064 120.200 -0.070 0.000 2.391 218 E HA 0.096 4.449 4.350 0.004 0.000 0.255 218 E C 0.623 177.185 176.600 -0.063 0.000 1.187 218 E CA 0.143 56.505 56.400 -0.064 0.000 0.941 218 E CB 0.481 30.148 29.700 -0.056 0.000 1.010 218 E HN 0.147 nan 8.360 nan 0.000 0.458 219 G N 0.740 109.504 108.800 -0.060 0.000 3.440 219 G HA2 0.207 4.170 3.960 0.004 0.000 0.263 219 G HA3 0.207 4.170 3.960 0.004 0.000 0.263 219 G C 0.377 175.232 174.900 -0.076 0.000 1.236 219 G CA 0.029 45.092 45.100 -0.062 0.000 0.927 219 G HN 0.459 nan 8.290 nan 0.000 0.530 220 G N -0.461 108.285 108.800 -0.089 0.000 2.563 220 G HA2 0.389 4.351 3.960 0.004 0.000 0.283 220 G HA3 0.389 4.351 3.960 0.004 0.000 0.283 220 G C -0.172 174.604 174.900 -0.208 0.000 1.309 220 G CA -0.664 44.366 45.100 -0.116 0.000 1.022 220 G HN 0.306 nan 8.290 nan 0.000 0.501 221 E N -0.309 119.699 120.200 -0.319 0.000 2.558 221 E HA 0.273 4.625 4.350 0.004 0.000 0.255 221 E C 0.431 176.612 176.600 -0.697 0.000 0.968 221 E CA -0.237 55.849 56.400 -0.523 0.000 0.939 221 E CB 0.298 29.577 29.700 -0.703 0.000 0.921 221 E HN 0.474 nan 8.360 nan 0.000 0.477 222 A N 5.895 128.468 122.820 -0.413 0.000 2.671 222 A HA 0.104 4.426 4.320 0.004 0.000 0.306 222 A C -0.185 177.263 177.584 -0.227 0.000 1.473 222 A CA -0.163 51.714 52.037 -0.267 0.000 1.155 222 A CB -0.344 18.577 19.000 -0.132 0.000 1.123 222 A HN 0.824 nan 8.150 nan 0.000 0.545 223 Y N 1.881 122.164 120.300 -0.028 0.000 2.439 223 Y HA 0.029 4.575 4.550 -0.006 0.000 0.292 223 Y C 1.955 177.835 175.900 -0.034 0.000 1.130 223 Y CA 0.713 58.796 58.100 -0.029 0.000 1.254 223 Y CB 0.224 38.672 38.460 -0.021 0.000 1.000 223 Y HN 0.644 nan 8.280 nan 0.000 0.554 224 G N 0.309 109.171 108.800 0.104 0.000 3.392 224 G HA2 0.224 4.186 3.960 0.004 0.000 0.188 224 G HA3 0.224 4.186 3.960 0.004 0.000 0.188 224 G C -0.446 174.466 174.900 0.021 0.000 1.485 224 G CA -0.609 44.525 45.100 0.057 0.000 0.943 224 G HN 0.118 nan 8.290 nan 0.000 0.627 225 K N 0.741 121.161 120.400 0.033 0.000 2.140 225 K HA 0.242 4.565 4.320 0.004 0.000 0.237 225 K C 0.212 176.825 176.600 0.022 0.000 1.045 225 K CA -0.297 56.011 56.287 0.036 0.000 0.896 225 K CB 0.417 32.956 32.500 0.064 0.000 1.122 225 K HN 0.510 nan 8.250 nan 0.000 0.503 226 E N 1.191 121.408 120.200 0.027 0.000 2.437 226 E HA -0.101 4.251 4.350 0.004 0.000 0.263 226 E C -0.425 176.203 176.600 0.046 0.000 1.030 226 E CA -0.183 56.230 56.400 0.022 0.000 0.934 226 E CB 0.477 30.185 29.700 0.013 0.000 0.943 226 E HN 0.609 nan 8.360 nan 0.000 0.444 227 R N 1.174 121.692 120.500 0.031 0.000 2.585 227 R HA 0.122 4.464 4.340 0.004 0.000 0.275 227 R C 0.437 176.791 176.300 0.090 0.000 1.018 227 R CA 1.101 57.219 56.100 0.029 0.000 1.072 227 R CB -0.106 30.196 30.300 0.002 0.000 0.953 227 R HN 0.797 nan 8.270 nan 0.000 0.419 228 A N 2.530 125.373 122.820 0.038 0.000 2.979 228 A HA -0.203 4.119 4.320 0.004 0.000 0.260 228 A C 1.392 179.042 177.584 0.110 0.000 1.282 228 A CA 1.312 53.351 52.037 0.003 0.000 0.971 228 A CB -2.317 16.642 19.000 -0.069 0.000 1.124 228 A HN 1.062 nan 8.150 nan 0.000 0.826 229 G N -0.535 108.365 108.800 0.166 0.000 2.450 229 G HA2 -0.162 3.800 3.960 0.004 0.000 0.220 229 G HA3 -0.162 3.800 3.960 0.004 0.000 0.220 229 G C 0.942 175.930 174.900 0.148 0.000 1.130 229 G CA 1.410 46.639 45.100 0.215 0.000 0.760 229 G HN 0.635 nan 8.290 nan 0.000 0.557 230 D N 0.301 120.739 120.400 0.063 0.000 2.219 230 D HA -0.033 4.610 4.640 0.004 0.000 0.205 230 D C 2.591 178.895 176.300 0.007 0.000 0.970 230 D CA 0.389 54.408 54.000 0.031 0.000 0.851 230 D CB -0.048 40.745 40.800 -0.012 0.000 0.943 230 D HN 0.338 nan 8.370 nan 0.000 0.488 231 L N -0.813 120.378 121.223 -0.052 0.000 2.095 231 L HA -0.091 4.251 4.340 0.004 0.000 0.204 231 L C 2.251 179.071 176.870 -0.084 0.000 1.080 231 L CA 0.731 55.494 54.840 -0.128 0.000 0.759 231 L CB -0.544 41.353 42.059 -0.270 0.000 0.914 231 L HN 0.034 nan 8.230 nan 0.000 0.439 232 Y N 0.662 120.972 120.300 0.017 0.000 2.274 232 Y HA -0.192 4.359 4.550 0.002 0.000 0.290 232 Y C 2.244 178.172 175.900 0.047 0.000 1.145 232 Y CA 1.027 59.146 58.100 0.031 0.000 1.203 232 Y CB -0.040 38.438 38.460 0.030 0.000 0.984 232 Y HN 0.237 nan 8.280 nan 0.000 0.533 233 E N -0.919 119.403 120.200 0.203 0.000 2.479 233 E HA 0.141 4.493 4.350 0.004 0.000 0.193 233 E C 1.240 177.928 176.600 0.146 0.000 1.049 233 E CA 0.367 56.862 56.400 0.160 0.000 0.870 233 E CB 0.331 30.117 29.700 0.143 0.000 0.944 233 E HN 0.440 nan 8.360 nan 0.000 0.492 234 G N 2.603 111.476 108.800 0.122 0.000 2.272 234 G HA2 -0.257 3.705 3.960 0.004 0.000 0.280 234 G HA3 -0.257 3.705 3.960 0.004 0.000 0.280 234 G C -0.123 174.917 174.900 0.233 0.000 1.067 234 G CA 0.078 45.262 45.100 0.139 0.000 0.902 234 G HN -0.048 nan 8.290 nan 0.000 0.500 235 K N -0.050 120.434 120.400 0.141 0.000 2.205 235 K HA 0.303 4.625 4.320 0.004 0.000 0.279 235 K C 0.827 177.389 176.600 -0.063 0.000 1.027 235 K CA -0.764 55.577 56.287 0.090 0.000 0.932 235 K CB 1.266 33.792 32.500 0.044 0.000 1.032 235 K HN 0.516 nan 8.250 nan 0.000 0.466 236 R N 1.553 121.837 120.500 -0.361 0.000 2.389 236 R HA 0.113 4.456 4.340 0.004 0.000 0.295 236 R C -0.334 175.736 176.300 -0.385 0.000 1.075 236 R CA 0.174 55.813 56.100 -0.768 0.000 1.005 236 R CB 0.385 29.677 30.300 -1.681 0.000 0.987 236 R HN 0.805 nan 8.270 nan 0.000 0.452 237 T N 1.066 115.376 114.554 -0.406 0.000 2.883 237 T HA 0.190 4.542 4.350 0.004 0.000 0.296 237 T C 0.564 174.881 174.700 -0.639 0.000 1.117 237 T CA -1.058 60.801 62.100 -0.403 0.000 1.006 237 T CB 1.353 70.099 68.868 -0.204 0.000 1.191 237 T HN 0.463 nan 8.240 nan 0.000 0.508 238 L N 1.212 122.002 121.223 -0.722 0.000 2.093 238 L HA 0.191 4.534 4.340 0.004 0.000 0.208 238 L C 2.278 179.068 176.870 -0.133 0.000 1.085 238 L CA 1.436 55.956 54.840 -0.533 0.000 0.755 238 L CB -0.974 40.917 42.059 -0.281 0.000 0.904 238 L HN 0.831 nan 8.230 nan 0.000 0.435 239 I N -1.283 119.239 120.570 -0.081 0.000 2.163 239 I HA -0.309 3.863 4.170 0.004 0.000 0.243 239 I C 2.373 178.477 176.117 -0.021 0.000 1.085 239 I CA 1.297 62.601 61.300 0.007 0.000 1.347 239 I CB -0.544 37.433 38.000 -0.038 0.000 1.044 239 I HN 0.302 nan 8.210 nan 0.000 0.408 240 L N 0.789 121.955 121.223 -0.096 0.000 2.046 240 L HA -0.181 4.162 4.340 0.004 0.000 0.208 240 L C 2.346 179.211 176.870 -0.008 0.000 1.077 240 L CA 1.795 56.604 54.840 -0.050 0.000 0.747 240 L CB -0.455 41.543 42.059 -0.102 0.000 0.896 240 L HN 0.130 nan 8.230 nan 0.000 0.432 241 L N -0.876 120.278 121.223 -0.115 0.000 2.012 241 L HA -0.233 4.109 4.340 0.004 0.000 0.210 241 L C 2.785 179.589 176.870 -0.111 0.000 1.073 241 L CA 1.524 56.299 54.840 -0.107 0.000 0.748 241 L CB -0.560 41.382 42.059 -0.195 0.000 0.891 241 L HN 0.278 nan 8.230 nan 0.000 0.431 242 R N 0.098 120.510 120.500 -0.146 0.000 2.075 242 R HA -0.208 4.135 4.340 0.004 0.000 0.232 242 R C 2.177 178.372 176.300 -0.175 0.000 1.126 242 R CA 1.510 57.428 56.100 -0.303 0.000 0.963 242 R CB -0.786 29.248 30.300 -0.444 0.000 0.858 242 R HN 0.243 nan 8.270 nan 0.000 0.435 243 F N 0.473 120.321 119.950 -0.171 0.000 2.095 243 F HA -0.125 4.405 4.527 0.006 0.000 0.298 243 F C 1.599 177.332 175.800 -0.111 0.000 1.104 243 F CA 1.615 59.533 58.000 -0.136 0.000 1.232 243 F CB -0.275 38.650 39.000 -0.125 0.000 0.987 243 F HN 0.022 nan 8.300 nan 0.000 0.475 244 L N -0.020 121.152 121.223 -0.085 0.000 2.083 244 L HA -0.202 4.140 4.340 0.004 0.000 0.209 244 L C 2.301 179.053 176.870 -0.196 0.000 1.083 244 L CA 1.619 56.376 54.840 -0.138 0.000 0.752 244 L CB -0.759 41.307 42.059 0.013 0.000 0.899 244 L HN 0.188 nan 8.230 nan 0.000 0.433 245 E N -0.121 119.967 120.200 -0.186 0.000 2.204 245 E HA -0.185 4.167 4.350 0.004 0.000 0.194 245 E C 1.663 178.135 176.600 -0.214 0.000 0.989 245 E CA 0.992 57.284 56.400 -0.180 0.000 0.824 245 E CB 0.132 29.713 29.700 -0.198 0.000 0.756 245 E HN 0.554 nan 8.360 nan 0.000 0.477 246 E N -0.005 120.023 120.200 -0.286 0.000 2.473 246 E HA 0.190 4.542 4.350 0.004 0.000 0.204 246 E C 0.144 176.552 176.600 -0.320 0.000 0.994 246 E CA -0.242 55.996 56.400 -0.270 0.000 0.945 246 E CB 0.783 30.331 29.700 -0.252 0.000 0.990 246 E HN 0.056 nan 8.360 nan 0.000 0.493 247 A N 3.018 125.532 122.820 -0.511 0.000 2.483 247 A HA 0.214 4.536 4.320 0.004 0.000 0.238 247 A C -2.239 175.189 177.584 -0.259 0.000 1.070 247 A CA -0.968 50.736 52.037 -0.554 0.000 0.770 247 A CB -0.265 18.152 19.000 -0.972 0.000 1.008 247 A HN -0.126 nan 8.150 nan 0.000 0.497 248 P HA 0.090 nan 4.420 nan 0.000 0.268 248 P C -1.902 175.368 177.300 -0.049 0.000 1.208 248 P CA -0.858 62.201 63.100 -0.068 0.000 0.777 248 P CB 0.022 31.713 31.700 -0.015 0.000 0.875 249 P HA -0.258 nan 4.420 nan 0.000 0.216 249 P C 1.429 178.731 177.300 0.003 0.000 1.157 249 P CA 1.514 64.602 63.100 -0.020 0.000 0.880 249 P CB 0.056 31.746 31.700 -0.017 0.000 0.791 250 E N 0.366 120.574 120.200 0.013 0.000 2.058 250 E HA -0.236 4.116 4.350 0.004 0.000 0.194 250 E C 1.861 178.500 176.600 0.066 0.000 0.997 250 E CA 1.694 58.106 56.400 0.019 0.000 0.801 250 E CB -0.710 28.999 29.700 0.015 0.000 0.746 250 E HN 0.289 nan 8.360 nan 0.000 0.450 251 E N -0.063 120.226 120.200 0.149 0.000 2.072 251 E HA -0.185 4.167 4.350 0.004 0.000 0.191 251 E C 2.310 179.102 176.600 0.321 0.000 0.985 251 E CA 0.886 57.511 56.400 0.375 0.000 0.801 251 E CB -0.210 29.731 29.700 0.403 0.000 0.750 251 E HN 0.204 nan 8.360 nan 0.000 0.452 252 R N 0.917 121.478 120.500 0.102 0.000 2.083 252 R HA -0.164 4.178 4.340 0.004 0.000 0.237 252 R C 2.290 178.653 176.300 0.106 0.000 1.137 252 R CA 1.459 57.596 56.100 0.062 0.000 0.951 252 R CB -0.219 30.062 30.300 -0.031 0.000 0.851 252 R HN 0.139 nan 8.270 nan 0.000 0.434 253 A N 0.928 123.791 122.820 0.072 0.000 1.902 253 A HA -0.154 4.168 4.320 0.004 0.000 0.217 253 A C 2.185 179.805 177.584 0.060 0.000 1.181 253 A CA 1.432 53.500 52.037 0.052 0.000 0.623 253 A CB -0.431 18.580 19.000 0.018 0.000 0.818 253 A HN 0.364 nan 8.150 nan 0.000 0.443 254 R N -0.593 119.942 120.500 0.059 0.000 2.081 254 R HA -0.070 4.273 4.340 0.004 0.000 0.235 254 R C 2.474 178.865 176.300 0.151 0.000 1.131 254 R CA 1.212 57.310 56.100 -0.003 0.000 0.960 254 R CB -0.432 29.698 30.300 -0.283 0.000 0.856 254 R HN 0.518 nan 8.270 nan 0.000 0.436 255 A N 1.021 124.034 122.820 0.322 0.000 1.898 255 A HA -0.102 4.220 4.320 0.004 0.000 0.216 255 A C 2.139 179.807 177.584 0.140 0.000 1.181 255 A CA 1.068 53.292 52.037 0.311 0.000 0.620 255 A CB -0.453 18.774 19.000 0.378 0.000 0.819 255 A HN 0.174 nan 8.150 nan 0.000 0.442 256 L N -0.849 120.441 121.223 0.113 0.000 2.093 256 L HA -0.155 4.187 4.340 0.004 0.000 0.208 256 L C 3.053 179.975 176.870 0.087 0.000 1.085 256 L CA 0.893 55.775 54.840 0.069 0.000 0.755 256 L CB -0.460 41.659 42.059 0.101 0.000 0.904 256 L HN 0.443 nan 8.230 nan 0.000 0.435 257 A N -0.047 122.821 122.820 0.079 0.000 1.898 257 A HA -0.207 4.116 4.320 0.004 0.000 0.216 257 A C 2.192 179.814 177.584 0.064 0.000 1.181 257 A CA 1.486 53.562 52.037 0.065 0.000 0.620 257 A CB -0.594 18.424 19.000 0.029 0.000 0.819 257 A HN 0.313 nan 8.150 nan 0.000 0.442 258 L N -0.727 120.534 121.223 0.063 0.000 2.046 258 L HA -0.094 4.249 4.340 0.004 0.000 0.208 258 L C 2.231 179.128 176.870 0.046 0.000 1.077 258 L CA 1.937 56.813 54.840 0.060 0.000 0.747 258 L CB -0.589 41.523 42.059 0.088 0.000 0.896 258 L HN 0.343 nan 8.230 nan 0.000 0.432 259 L N 0.065 121.290 121.223 0.003 0.000 2.079 259 L HA -0.138 4.204 4.340 0.004 0.000 0.210 259 L C 2.403 179.305 176.870 0.053 0.000 1.081 259 L CA 2.049 56.829 54.840 -0.100 0.000 0.752 259 L CB -0.953 40.857 42.059 -0.415 0.000 0.896 259 L HN 0.310 nan 8.230 nan 0.000 0.433 260 A N -1.026 121.912 122.820 0.197 0.000 2.119 260 A HA 0.071 4.394 4.320 0.004 0.000 0.217 260 A C 1.132 178.807 177.584 0.153 0.000 1.153 260 A CA 0.388 52.600 52.037 0.292 0.000 0.692 260 A CB -0.727 18.401 19.000 0.213 0.000 0.799 260 A HN 0.370 nan 8.150 nan 0.000 0.458 261 L N 1.665 122.955 121.223 0.111 0.000 2.326 261 L HA 0.288 4.630 4.340 0.004 0.000 0.278 261 L C -2.012 174.913 176.870 0.091 0.000 1.092 261 L CA -2.240 52.650 54.840 0.083 0.000 0.810 261 L CB 0.863 42.962 42.059 0.067 0.000 1.153 261 L HN 0.092 nan 8.230 nan 0.000 0.439 262 P HA -0.005 nan 4.420 nan 0.000 0.270 262 P C 0.305 177.660 177.300 0.092 0.000 1.223 262 P CA -0.304 62.846 63.100 0.083 0.000 0.785 262 P CB 0.842 32.580 31.700 0.064 0.000 0.923 263 R N 1.540 122.103 120.500 0.106 0.000 2.136 263 R HA -0.231 4.112 4.340 0.004 0.000 0.242 263 R C 1.881 178.248 176.300 0.112 0.000 1.131 263 R CA 2.020 58.197 56.100 0.129 0.000 0.937 263 R CB -0.421 29.951 30.300 0.121 0.000 0.863 263 R HN 0.441 nan 8.270 nan 0.000 0.435 264 E N -0.442 119.805 120.200 0.078 0.000 2.265 264 E HA -0.160 4.192 4.350 0.004 0.000 0.196 264 E C 1.484 178.121 176.600 0.062 0.000 0.996 264 E CA 1.250 57.686 56.400 0.060 0.000 0.832 264 E CB -0.036 29.690 29.700 0.044 0.000 0.756 264 E HN 0.547 nan 8.360 nan 0.000 0.491 265 A N 0.766 123.625 122.820 0.065 0.000 2.267 265 A HA 0.036 4.358 4.320 0.004 0.000 0.213 265 A C 0.785 178.408 177.584 0.065 0.000 1.192 265 A CA -0.136 51.935 52.037 0.056 0.000 0.851 265 A CB 0.074 19.102 19.000 0.047 0.000 0.881 265 A HN -0.052 nan 8.150 nan 0.000 0.494 266 K N 1.718 122.170 120.400 0.088 0.000 2.383 266 K HA 0.268 4.590 4.320 0.004 0.000 0.286 266 K C -2.678 173.977 176.600 0.090 0.000 1.051 266 K CA -1.495 54.846 56.287 0.090 0.000 0.974 266 K CB 0.284 32.853 32.500 0.115 0.000 0.968 266 K HN 0.109 nan 8.250 nan 0.000 0.475 267 P HA -0.029 nan 4.420 nan 0.000 0.267 267 P C 0.299 177.645 177.300 0.077 0.000 1.205 267 P CA 0.050 63.184 63.100 0.058 0.000 0.765 267 P CB 0.879 32.597 31.700 0.030 0.000 0.828 268 E N 3.852 124.108 120.200 0.092 0.000 2.085 268 E HA -0.219 4.133 4.350 0.004 0.000 0.194 268 E C 1.885 178.535 176.600 0.083 0.000 0.994 268 E CA 2.029 58.500 56.400 0.117 0.000 0.801 268 E CB -0.738 29.030 29.700 0.114 0.000 0.743 268 E HN 0.468 nan 8.360 nan 0.000 0.453 269 A N 0.236 123.095 122.820 0.065 0.000 1.933 269 A HA -0.194 4.128 4.320 0.004 0.000 0.218 269 A C 2.166 179.810 177.584 0.100 0.000 1.175 269 A CA 1.866 53.943 52.037 0.066 0.000 0.628 269 A CB -0.594 18.430 19.000 0.039 0.000 0.814 269 A HN 0.274 nan 8.150 nan 0.000 0.444 270 E N -0.349 119.902 120.200 0.085 0.000 2.107 270 E HA -0.067 4.285 4.350 0.004 0.000 0.191 270 E C 1.838 178.552 176.600 0.190 0.000 0.982 270 E CA 1.146 57.632 56.400 0.144 0.000 0.809 270 E CB -0.246 29.492 29.700 0.063 0.000 0.756 270 E HN 0.264 nan 8.360 nan 0.000 0.459 271 V N -0.055 119.888 119.914 0.048 0.000 2.343 271 V HA -0.177 3.945 4.120 0.004 0.000 0.247 271 V C 2.247 178.282 176.094 -0.099 0.000 1.051 271 V CA 1.904 64.141 62.300 -0.105 0.000 1.036 271 V CB -0.972 30.659 31.823 -0.320 0.000 0.654 271 V HN 0.472 nan 8.190 nan 0.000 0.451 272 G N -1.311 107.480 108.800 -0.015 0.000 2.408 272 G HA2 -0.317 3.646 3.960 0.004 0.000 0.217 272 G HA3 -0.317 3.646 3.960 0.004 0.000 0.217 272 G C 1.350 176.257 174.900 0.012 0.000 1.150 272 G CA 0.735 45.828 45.100 -0.011 0.000 0.776 272 G HN 0.661 nan 8.290 nan 0.000 0.542 273 W N 0.962 122.217 121.300 -0.077 0.000 2.355 273 W HA -0.037 4.626 4.660 0.006 0.000 0.309 273 W C 2.085 178.543 176.519 -0.102 0.000 1.206 273 W CA 1.354 58.659 57.345 -0.065 0.000 1.284 273 W CB -0.484 28.952 29.460 -0.041 0.000 1.145 273 W HN 0.143 nan 8.180 nan 0.000 0.502 274 L N 0.792 121.829 121.223 -0.310 0.000 2.083 274 L HA -0.115 4.228 4.340 0.004 0.000 0.209 274 L C 2.375 178.879 176.870 -0.610 0.000 1.083 274 L CA 2.008 56.419 54.840 -0.716 0.000 0.752 274 L CB -1.483 40.395 42.059 -0.302 0.000 0.899 274 L HN 0.222 nan 8.230 nan 0.000 0.433 275 L N -0.286 120.709 121.223 -0.380 0.000 2.017 275 L HA -0.197 4.145 4.340 0.004 0.000 0.208 275 L C 2.529 179.206 176.870 -0.321 0.000 1.073 275 L CA 2.008 56.659 54.840 -0.316 0.000 0.745 275 L CB -1.020 40.909 42.059 -0.216 0.000 0.894 275 L HN 0.456 nan 8.230 nan 0.000 0.432 276 E N -0.333 119.683 120.200 -0.306 0.000 2.077 276 E HA -0.233 4.119 4.350 0.004 0.000 0.193 276 E C 2.192 178.595 176.600 -0.328 0.000 0.989 276 E CA 0.997 57.243 56.400 -0.256 0.000 0.800 276 E CB -0.003 29.585 29.700 -0.186 0.000 0.746 276 E HN 0.399 nan 8.360 nan 0.000 0.452 277 R N 0.314 120.488 120.500 -0.543 0.000 2.075 277 R HA -0.035 4.308 4.340 0.004 0.000 0.232 277 R C 2.650 178.653 176.300 -0.495 0.000 1.126 277 R CA 0.631 56.410 56.100 -0.534 0.000 0.963 277 R CB -1.027 28.762 30.300 -0.851 0.000 0.858 277 R HN 0.301 nan 8.270 nan 0.000 0.435 278 L N 0.369 121.205 121.223 -0.645 0.000 2.056 278 L HA -0.107 4.236 4.340 0.004 0.000 0.207 278 L C 2.414 179.132 176.870 -0.255 0.000 1.078 278 L CA 0.979 55.508 54.840 -0.519 0.000 0.749 278 L CB -0.453 41.301 42.059 -0.509 0.000 0.901 278 L HN 0.086 nan 8.230 nan 0.000 0.433 279 L N -0.436 120.653 121.223 -0.223 0.000 2.131 279 L HA -0.151 4.191 4.340 0.004 0.000 0.210 279 L C 2.499 179.312 176.870 -0.095 0.000 1.092 279 L CA 0.982 55.740 54.840 -0.136 0.000 0.759 279 L CB -0.501 41.483 42.059 -0.126 0.000 0.903 279 L HN 0.238 nan 8.230 nan 0.000 0.435 280 A N -0.799 121.959 122.820 -0.104 0.000 2.238 280 A HA 0.075 4.398 4.320 0.004 0.000 0.210 280 A C 1.275 178.849 177.584 -0.018 0.000 1.179 280 A CA 0.304 52.307 52.037 -0.056 0.000 0.827 280 A CB -0.214 18.751 19.000 -0.059 0.000 0.856 280 A HN 0.399 nan 8.150 nan 0.000 0.488 281 S N -0.853 114.843 115.700 -0.007 0.000 2.603 281 S HA 0.326 4.799 4.470 0.004 0.000 0.268 281 S C 0.790 175.426 174.600 0.061 0.000 1.317 281 S CA -0.460 57.782 58.200 0.069 0.000 1.012 281 S CB 0.819 64.133 63.200 0.191 0.000 0.926 281 S HN 0.417 nan 8.310 nan 0.000 0.539 282 R N 1.050 121.588 120.500 0.063 0.000 2.148 282 R HA -0.016 4.326 4.340 0.004 0.000 0.227 282 R C 2.468 178.834 176.300 0.110 0.000 1.103 282 R CA 1.056 57.194 56.100 0.064 0.000 0.983 282 R CB -0.837 29.482 30.300 0.032 0.000 0.874 282 R HN 0.837 nan 8.270 nan 0.000 0.451 283 A N 1.239 124.122 122.820 0.104 0.000 1.978 283 A HA -0.173 4.149 4.320 0.004 0.000 0.220 283 A C 2.022 179.728 177.584 0.203 0.000 1.170 283 A CA 1.063 53.187 52.037 0.145 0.000 0.636 283 A CB -0.337 18.742 19.000 0.131 0.000 0.810 283 A HN 0.208 nan 8.150 nan 0.000 0.448 284 L N -0.382 120.908 121.223 0.112 0.000 2.027 284 L HA -0.031 4.312 4.340 0.004 0.000 0.206 284 L C 2.742 179.664 176.870 0.086 0.000 1.074 284 L CA 2.143 57.023 54.840 0.068 0.000 0.745 284 L CB -0.837 41.224 42.059 0.004 0.000 0.898 284 L HN 0.337 nan 8.230 nan 0.000 0.433 285 A N -1.517 121.359 122.820 0.094 0.000 1.933 285 A HA -0.280 4.042 4.320 0.004 0.000 0.218 285 A C 2.158 179.812 177.584 0.116 0.000 1.175 285 A CA 1.611 53.695 52.037 0.078 0.000 0.628 285 A CB -1.436 17.607 19.000 0.071 0.000 0.814 285 A HN 0.731 nan 8.150 nan 0.000 0.444 286 W N 0.691 121.987 121.300 -0.007 0.000 2.358 286 W HA -0.102 4.560 4.660 0.004 0.000 0.303 286 W C 2.369 178.889 176.519 0.002 0.000 1.208 286 W CA 2.140 59.485 57.345 -0.000 0.000 1.274 286 W CB -0.160 29.302 29.460 0.003 0.000 1.138 286 W HN 0.333 nan 8.180 nan 0.000 0.515 287 A N 0.559 123.486 122.820 0.178 0.000 1.933 287 A HA -0.202 4.121 4.320 0.004 0.000 0.218 287 A C 1.949 179.439 177.584 -0.157 0.000 1.175 287 A CA 1.939 53.944 52.037 -0.052 0.000 0.628 287 A CB -0.694 18.369 19.000 0.104 0.000 0.814 287 A HN 0.388 nan 8.150 nan 0.000 0.444 288 K N -0.360 119.989 120.400 -0.085 0.000 2.057 288 K HA -0.058 4.265 4.320 0.004 0.000 0.207 288 K C 2.277 178.795 176.600 -0.137 0.000 1.049 288 K CA 1.103 57.336 56.287 -0.091 0.000 0.931 288 K CB -0.296 32.174 32.500 -0.051 0.000 0.714 288 K HN 0.446 nan 8.250 nan 0.000 0.440 289 A N 1.545 124.258 122.820 -0.179 0.000 1.930 289 A HA -0.154 4.169 4.320 0.004 0.000 0.217 289 A C 1.925 179.336 177.584 -0.288 0.000 1.175 289 A CA 1.243 53.159 52.037 -0.203 0.000 0.627 289 A CB -0.194 18.692 19.000 -0.190 0.000 0.815 289 A HN 0.148 nan 8.150 nan 0.000 0.443 290 E N 0.067 119.984 120.200 -0.472 0.000 2.077 290 E HA -0.140 4.212 4.350 0.004 0.000 0.193 290 E C 2.350 178.808 176.600 -0.237 0.000 0.989 290 E CA 1.210 57.325 56.400 -0.476 0.000 0.800 290 E CB -0.522 28.723 29.700 -0.759 0.000 0.746 290 E HN 0.568 nan 8.360 nan 0.000 0.452 291 A N 1.584 124.298 122.820 -0.177 0.000 1.902 291 A HA -0.200 4.122 4.320 0.004 0.000 0.217 291 A C 2.084 179.616 177.584 -0.086 0.000 1.181 291 A CA 1.563 53.544 52.037 -0.093 0.000 0.623 291 A CB -0.319 18.636 19.000 -0.074 0.000 0.818 291 A HN 0.111 nan 8.150 nan 0.000 0.443 292 K N -0.852 119.488 120.400 -0.101 0.000 2.097 292 K HA -0.137 4.186 4.320 0.004 0.000 0.205 292 K C 2.363 178.912 176.600 -0.084 0.000 1.050 292 K CA 1.321 57.560 56.287 -0.080 0.000 0.938 292 K CB -0.162 32.293 32.500 -0.076 0.000 0.718 292 K HN 0.524 nan 8.250 nan 0.000 0.442 293 R N 1.374 121.807 120.500 -0.111 0.000 2.073 293 R HA -0.100 4.243 4.340 0.004 0.000 0.234 293 R C 2.167 178.411 176.300 -0.094 0.000 1.134 293 R CA 1.126 57.164 56.100 -0.104 0.000 0.952 293 R CB -0.243 29.979 30.300 -0.130 0.000 0.850 293 R HN 0.103 nan 8.270 nan 0.000 0.433 294 L N 0.680 121.844 121.223 -0.099 0.000 2.083 294 L HA -0.175 4.168 4.340 0.004 0.000 0.209 294 L C 2.900 179.730 176.870 -0.067 0.000 1.083 294 L CA 1.560 56.346 54.840 -0.089 0.000 0.752 294 L CB -0.506 41.506 42.059 -0.078 0.000 0.899 294 L HN 0.413 nan 8.230 nan 0.000 0.433 295 Q N 0.171 119.938 119.800 -0.055 0.000 2.050 295 Q HA -0.241 4.101 4.340 0.004 0.000 0.202 295 Q C 2.309 178.279 176.000 -0.049 0.000 0.980 295 Q CA 1.887 57.665 55.803 -0.042 0.000 0.840 295 Q CB -0.101 28.618 28.738 -0.032 0.000 0.898 295 Q HN 0.504 nan 8.270 nan 0.000 0.424 296 A N 0.774 123.562 122.820 -0.053 0.000 1.902 296 A HA -0.239 4.084 4.320 0.004 0.000 0.217 296 A C 1.795 179.344 177.584 -0.058 0.000 1.181 296 A CA 1.737 53.743 52.037 -0.052 0.000 0.623 296 A CB -0.572 18.397 19.000 -0.051 0.000 0.818 296 A HN 0.563 nan 8.150 nan 0.000 0.443 297 E N -0.770 119.391 120.200 -0.065 0.000 2.077 297 E HA -0.114 4.238 4.350 0.004 0.000 0.193 297 E C 2.162 178.717 176.600 -0.075 0.000 0.989 297 E CA 0.768 57.126 56.400 -0.070 0.000 0.800 297 E CB -0.358 29.295 29.700 -0.079 0.000 0.746 297 E HN 0.620 nan 8.360 nan 0.000 0.452 298 G N 1.341 110.096 108.800 -0.075 0.000 2.421 298 G HA2 -0.232 3.731 3.960 0.004 0.000 0.216 298 G HA3 -0.232 3.731 3.960 0.004 0.000 0.216 298 G C 1.580 176.419 174.900 -0.102 0.000 1.171 298 G CA 0.406 45.456 45.100 -0.083 0.000 0.775 298 G HN 0.083 nan 8.290 nan 0.000 0.543 299 L N 0.679 121.852 121.223 -0.083 0.000 2.079 299 L HA -0.106 4.236 4.340 0.004 0.000 0.210 299 L C 3.416 180.220 176.870 -0.110 0.000 1.081 299 L CA 1.050 55.837 54.840 -0.089 0.000 0.752 299 L CB -0.508 41.523 42.059 -0.047 0.000 0.896 299 L HN 0.334 nan 8.230 nan 0.000 0.433 300 A N 0.236 123.004 122.820 -0.087 0.000 1.902 300 A HA -0.160 4.162 4.320 0.004 0.000 0.217 300 A C 2.212 179.735 177.584 -0.100 0.000 1.181 300 A CA 1.392 53.380 52.037 -0.081 0.000 0.623 300 A CB -0.629 18.334 19.000 -0.062 0.000 0.818 300 A HN 0.380 nan 8.150 nan 0.000 0.443 301 L N -0.946 120.211 121.223 -0.110 0.000 2.291 301 L HA -0.039 4.303 4.340 0.004 0.000 0.214 301 L C 2.084 178.854 176.870 -0.167 0.000 1.120 301 L CA 0.551 55.324 54.840 -0.111 0.000 0.799 301 L CB -0.214 41.792 42.059 -0.089 0.000 0.925 301 L HN 0.351 nan 8.230 nan 0.000 0.446 302 L N -1.414 119.642 121.223 -0.278 0.000 2.463 302 L HA -0.002 4.341 4.340 0.004 0.000 0.219 302 L C 2.315 178.799 176.870 -0.643 0.000 1.088 302 L CA 0.001 54.502 54.840 -0.566 0.000 0.849 302 L CB -0.094 41.423 42.059 -0.903 0.000 1.012 302 L HN 0.103 nan 8.230 nan 0.000 0.468 303 E N 1.399 121.401 120.200 -0.330 0.000 2.049 303 E HA -0.256 4.097 4.350 0.004 0.000 0.198 303 E C 2.209 178.767 176.600 -0.071 0.000 1.007 303 E CA 1.932 58.242 56.400 -0.152 0.000 0.809 303 E CB -0.063 29.595 29.700 -0.070 0.000 0.749 303 E HN 0.373 nan 8.360 nan 0.000 0.450 304 A N 0.507 123.283 122.820 -0.073 0.000 1.933 304 A HA -0.046 4.276 4.320 0.004 0.000 0.218 304 A C 2.413 180.001 177.584 0.007 0.000 1.175 304 A CA 2.042 54.065 52.037 -0.024 0.000 0.628 304 A CB -0.965 18.017 19.000 -0.031 0.000 0.814 304 A HN 0.392 nan 8.150 nan 0.000 0.444 305 A N -1.087 121.719 122.820 -0.022 0.000 1.933 305 A HA 0.017 4.340 4.320 0.004 0.000 0.218 305 A C 1.734 179.472 177.584 0.257 0.000 1.175 305 A CA 1.353 53.433 52.037 0.072 0.000 0.628 305 A CB -0.672 18.374 19.000 0.078 0.000 0.814 305 A HN 0.433 nan 8.150 nan 0.000 0.444 306 F N 0.631 120.626 119.950 0.076 0.000 2.546 306 F HA -0.065 4.464 4.527 0.003 0.000 0.298 306 F C 2.336 178.132 175.800 -0.007 0.000 1.120 306 F CA 0.576 58.591 58.000 0.025 0.000 1.456 306 F CB -0.959 38.036 39.000 -0.008 0.000 1.088 306 F HN 0.414 nan 8.300 nan 0.000 0.572 307 Q N -0.240 119.667 119.800 0.178 0.000 2.226 307 Q HA -0.154 4.189 4.340 0.004 0.000 0.204 307 Q C 0.932 176.970 176.000 0.062 0.000 0.975 307 Q CA 1.241 57.098 55.803 0.090 0.000 0.866 307 Q CB -0.139 28.634 28.738 0.058 0.000 0.915 307 Q HN 0.333 nan 8.270 nan 0.000 0.440 308 D N 0.251 120.698 120.400 0.078 0.000 2.336 308 D HA 0.051 4.694 4.640 0.004 0.000 0.229 308 D C -0.111 176.203 176.300 0.024 0.000 1.061 308 D CA 0.388 54.419 54.000 0.053 0.000 0.875 308 D CB 0.172 41.010 40.800 0.064 0.000 0.904 308 D HN 0.222 nan 8.370 nan 0.000 0.525 309 L N 2.542 123.756 121.223 -0.016 0.000 2.265 309 L HA 0.184 4.527 4.340 0.004 0.000 0.288 309 L C -0.994 175.835 176.870 -0.068 0.000 1.058 309 L CA -1.415 53.358 54.840 -0.111 0.000 0.809 309 L CB 1.491 43.398 42.059 -0.252 0.000 1.179 309 L HN -0.234 nan 8.230 nan 0.000 0.429 310 P HA -0.059 nan 4.420 nan 0.000 0.220 310 P C 0.787 178.074 177.300 -0.021 0.000 1.152 310 P CA 0.523 63.613 63.100 -0.017 0.000 0.812 310 P CB 0.333 32.036 31.700 0.005 0.000 0.792 311 G N 1.684 110.464 108.800 -0.033 0.000 2.915 311 G HA2 0.057 4.019 3.960 0.004 0.000 0.298 311 G HA3 0.057 4.019 3.960 0.004 0.000 0.298 311 G C 1.010 175.889 174.900 -0.036 0.000 0.837 311 G CA -0.377 44.712 45.100 -0.018 0.000 1.752 311 G HN -0.036 nan 8.290 nan 0.000 0.526 312 K N 1.349 121.732 120.400 -0.029 0.000 2.057 312 K HA -0.137 4.185 4.320 0.004 0.000 0.207 312 K C 1.905 178.485 176.600 -0.034 0.000 1.049 312 K CA 1.137 57.400 56.287 -0.040 0.000 0.931 312 K CB -0.085 32.398 32.500 -0.028 0.000 0.714 312 K HN 0.688 nan 8.250 nan 0.000 0.440 313 E N 0.608 120.809 120.200 0.001 0.000 2.077 313 E HA -0.132 4.221 4.350 0.004 0.000 0.193 313 E C 1.913 178.564 176.600 0.085 0.000 0.989 313 E CA 1.034 57.455 56.400 0.035 0.000 0.800 313 E CB -0.011 29.729 29.700 0.068 0.000 0.746 313 E HN 0.254 nan 8.360 nan 0.000 0.452 314 A N 1.014 123.884 122.820 0.083 0.000 1.933 314 A HA -0.164 4.159 4.320 0.004 0.000 0.218 314 A C 2.126 179.703 177.584 -0.012 0.000 1.175 314 A CA 1.247 53.359 52.037 0.125 0.000 0.628 314 A CB -0.624 18.465 19.000 0.147 0.000 0.814 314 A HN 0.395 nan 8.150 nan 0.000 0.444 315 L N 0.077 121.246 121.223 -0.090 0.000 2.083 315 L HA -0.157 4.185 4.340 0.004 0.000 0.209 315 L C 1.588 178.338 176.870 -0.201 0.000 1.083 315 L CA 2.431 57.147 54.840 -0.206 0.000 0.752 315 L CB -0.704 41.219 42.059 -0.227 0.000 0.899 315 L HN 0.310 nan 8.230 nan 0.000 0.433 316 D N -1.136 119.164 120.400 -0.167 0.000 2.104 316 D HA -0.208 4.434 4.640 0.004 0.000 0.194 316 D C 2.124 178.236 176.300 -0.313 0.000 0.994 316 D CA 1.508 55.375 54.000 -0.222 0.000 0.830 316 D CB -0.237 40.415 40.800 -0.247 0.000 0.959 316 D HN 0.507 nan 8.370 nan 0.000 0.452 317 H N -0.290 118.555 119.070 -0.375 0.000 2.353 317 H HA -0.082 4.476 4.556 0.003 0.000 0.300 317 H C 2.233 177.292 175.328 -0.449 0.000 1.090 317 H CA 0.660 56.351 56.048 -0.596 0.000 1.327 317 H CB -0.295 28.633 29.762 -1.391 0.000 1.383 317 H HN 0.106 nan 8.280 nan 0.000 0.508 318 L N 1.543 122.632 121.223 -0.222 0.000 2.012 318 L HA -0.180 4.163 4.340 0.004 0.000 0.210 318 L C 2.515 179.304 176.870 -0.135 0.000 1.073 318 L CA 1.540 56.293 54.840 -0.145 0.000 0.748 318 L CB -0.396 41.536 42.059 -0.211 0.000 0.891 318 L HN 0.018 nan 8.230 nan 0.000 0.431 319 R N -0.724 119.684 120.500 -0.154 0.000 2.091 319 R HA -0.116 4.227 4.340 0.004 0.000 0.238 319 R C 2.210 178.469 176.300 -0.068 0.000 1.136 319 R CA 1.194 57.251 56.100 -0.071 0.000 0.959 319 R CB -1.036 29.228 30.300 -0.061 0.000 0.856 319 R HN 0.594 nan 8.270 nan 0.000 0.437 320 G N 1.121 109.851 108.800 -0.116 0.000 2.418 320 G HA2 -0.215 3.747 3.960 0.004 0.000 0.217 320 G HA3 -0.215 3.747 3.960 0.004 0.000 0.217 320 G C 1.433 176.297 174.900 -0.060 0.000 1.158 320 G CA 0.456 45.495 45.100 -0.102 0.000 0.771 320 G HN 0.134 nan 8.290 nan 0.000 0.545 321 L N -0.119 121.071 121.223 -0.054 0.000 2.156 321 L HA 0.107 4.449 4.340 0.004 0.000 0.208 321 L C 2.815 179.678 176.870 -0.013 0.000 1.095 321 L CA 0.238 55.068 54.840 -0.016 0.000 0.770 321 L CB -0.288 41.779 42.059 0.012 0.000 0.914 321 L HN 0.162 nan 8.230 nan 0.000 0.439 322 L N -0.337 120.876 121.223 -0.017 0.000 2.083 322 L HA -0.199 4.143 4.340 0.004 0.000 0.209 322 L C 2.851 179.723 176.870 0.003 0.000 1.083 322 L CA 1.142 55.979 54.840 -0.005 0.000 0.752 322 L CB -0.698 41.374 42.059 0.022 0.000 0.899 322 L HN 0.258 nan 8.230 nan 0.000 0.433 323 A N -0.009 122.808 122.820 -0.005 0.000 1.930 323 A HA -0.105 4.217 4.320 0.004 0.000 0.217 323 A C 2.466 180.052 177.584 0.004 0.000 1.175 323 A CA 1.463 53.496 52.037 -0.006 0.000 0.627 323 A CB -0.577 18.412 19.000 -0.019 0.000 0.815 323 A HN 0.387 nan 8.150 nan 0.000 0.443 324 A N -0.356 122.468 122.820 0.006 0.000 2.121 324 A HA 0.072 4.395 4.320 0.004 0.000 0.218 324 A C 1.977 179.599 177.584 0.063 0.000 1.154 324 A CA 1.063 53.112 52.037 0.019 0.000 0.679 324 A CB -0.575 18.433 19.000 0.013 0.000 0.795 324 A HN 0.490 nan 8.150 nan 0.000 0.458 325 L N -1.104 120.172 121.223 0.089 0.000 2.131 325 L HA -0.154 4.188 4.340 0.004 0.000 0.210 325 L C 2.132 179.104 176.870 0.170 0.000 1.092 325 L CA 1.025 56.000 54.840 0.225 0.000 0.759 325 L CB -0.254 41.903 42.059 0.162 0.000 0.903 325 L HN 0.298 nan 8.230 nan 0.000 0.435 326 V N -1.583 118.366 119.914 0.059 0.000 2.908 326 V HA -0.030 4.092 4.120 0.004 0.000 0.240 326 V C 2.061 178.143 176.094 -0.020 0.000 1.117 326 V CA 0.600 62.901 62.300 0.001 0.000 1.133 326 V CB 0.253 32.071 31.823 -0.008 0.000 0.857 326 V HN 0.285 nan 8.190 nan 0.000 0.478 327 E N -0.010 120.184 120.200 -0.010 0.000 2.107 327 E HA -0.016 4.336 4.350 0.004 0.000 0.191 327 E C 0.248 176.839 176.600 -0.015 0.000 0.982 327 E CA 0.281 56.671 56.400 -0.016 0.000 0.809 327 E CB 0.201 29.892 29.700 -0.015 0.000 0.756 327 E HN 0.253 nan 8.360 nan 0.000 0.459 328 R N 0.000 120.496 120.500 -0.007 0.000 2.786 328 R HA 0.000 4.342 4.340 0.004 0.000 0.208 328 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 328 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 328 R HN 0.000 nan 8.270 nan 0.000 0.535