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 2egz_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLIAVPLDDT NFSENLKKAK EKGADIVELR VDQFSDTSLN YVKEKLEEVH DATA SEQUENCE SQGLKTILTI RSPEEGGREV KNREELFEEL SPLSDYTDIE LSSRGLLVKL DATA SEQUENCE YNITKEAGKK LIISYHNFEL TPPNWIIREV LREGYRYGGI PKIAVKANSY DATA SEQUENCE EDVARLLCIS RQVEGEKILI SMGDYGKISR LAGYVFGSVI TYCSLXKAFA DATA SEQUENCE PGQIPLEEMV ELRKKFYRL 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 0.000 176.231 176.300 -0.115 0.000 1.140 1 M CA 0.000 55.155 55.300 -0.242 0.000 0.988 1 M CB 0.000 32.491 32.600 -0.182 0.000 1.302 2 L N 2.306 123.501 121.223 -0.047 0.000 2.375 2 L HA 0.610 4.949 4.340 -0.002 0.000 0.271 2 L C -0.374 176.439 176.870 -0.096 0.000 1.107 2 L CA -0.719 54.091 54.840 -0.050 0.000 0.806 2 L CB 1.283 43.329 42.059 -0.022 0.000 1.146 2 L HN 0.601 nan 8.230 nan 0.000 0.447 3 I N 2.201 122.717 120.570 -0.090 0.000 2.354 3 I HA 0.527 4.696 4.170 -0.002 0.000 0.292 3 I C 0.023 176.047 176.117 -0.155 0.000 0.989 3 I CA -0.260 60.973 61.300 -0.112 0.000 1.188 3 I CB 1.749 39.716 38.000 -0.055 0.000 1.342 3 I HN 0.628 nan 8.210 nan 0.000 0.457 4 A N 5.900 128.555 122.820 -0.274 0.000 2.355 4 A HA 0.825 5.144 4.320 -0.002 0.000 0.324 4 A C -1.183 176.313 177.584 -0.147 0.000 1.117 4 A CA -0.642 51.226 52.037 -0.282 0.000 0.785 4 A CB 2.104 20.758 19.000 -0.575 0.000 1.254 4 A HN 0.490 nan 8.150 nan 0.000 0.453 5 V N 3.383 123.274 119.914 -0.038 0.000 2.577 5 V HA 0.679 4.798 4.120 -0.002 0.000 0.303 5 V C -2.670 173.482 176.094 0.097 0.000 1.042 5 V CA -2.126 60.200 62.300 0.044 0.000 0.872 5 V CB 2.472 34.310 31.823 0.025 0.000 0.998 5 V HN 0.837 nan 8.190 nan 0.000 0.423 6 P HA 0.443 nan 4.420 nan 0.000 0.278 6 P C -1.345 176.053 177.300 0.163 0.000 1.238 6 P CA -0.291 62.913 63.100 0.174 0.000 0.794 6 P CB 1.487 33.297 31.700 0.182 0.000 0.955 7 L N 1.783 123.139 121.223 0.221 0.000 2.472 7 L HA 0.331 4.670 4.340 -0.002 0.000 0.260 7 L C 0.311 177.401 176.870 0.366 0.000 0.963 7 L CA -0.877 54.118 54.840 0.259 0.000 0.829 7 L CB 2.238 44.470 42.059 0.287 0.000 1.348 7 L HN 0.394 nan 8.230 nan 0.000 0.408 8 D N -0.848 119.715 120.400 0.272 0.000 2.530 8 D HA 0.185 4.824 4.640 -0.002 0.000 0.282 8 D C 0.209 176.446 176.300 -0.105 0.000 1.204 8 D CA -0.371 53.764 54.000 0.225 0.000 1.093 8 D CB 0.455 41.326 40.800 0.119 0.000 1.154 8 D HN 0.574 nan 8.370 nan 0.000 0.593 9 D N -2.109 117.924 120.400 -0.611 0.000 2.340 9 D HA 0.030 4.669 4.640 -0.002 0.000 0.217 9 D C 0.164 176.374 176.300 -0.150 0.000 1.081 9 D CA -0.143 53.461 54.000 -0.659 0.000 0.842 9 D CB -1.012 39.160 40.800 -1.047 0.000 0.934 9 D HN 0.413 nan 8.370 nan 0.000 0.511 10 T N -3.376 111.148 114.554 -0.050 0.000 2.851 10 T HA 0.337 4.686 4.350 -0.002 0.000 0.298 10 T C 1.014 175.745 174.700 0.052 0.000 0.977 10 T CA 0.123 62.226 62.100 0.005 0.000 1.126 10 T CB 0.039 68.907 68.868 0.000 0.000 0.916 10 T HN 0.445 nan 8.240 nan 0.000 0.529 11 N N 0.785 119.513 118.700 0.047 0.000 2.701 11 N HA -0.244 4.495 4.740 -0.002 0.000 0.250 11 N C 0.468 176.009 175.510 0.050 0.000 1.046 11 N CA 1.092 54.164 53.050 0.038 0.000 0.733 11 N CB -2.560 35.934 38.487 0.011 0.000 0.973 11 N HN 0.794 nan 8.380 nan 0.000 0.541 12 F N 0.912 120.823 119.950 -0.065 0.000 2.043 12 F HA -0.191 4.335 4.527 -0.002 0.000 0.297 12 F C 2.527 178.299 175.800 -0.047 0.000 1.121 12 F CA 2.744 60.701 58.000 -0.072 0.000 1.199 12 F CB -0.573 38.353 39.000 -0.123 0.000 0.968 12 F HN 0.433 nan 8.300 nan 0.000 0.478 13 S N 0.014 115.712 115.700 -0.003 0.000 2.374 13 S HA -0.310 4.159 4.470 -0.002 0.000 0.227 13 S C 1.794 176.308 174.600 -0.144 0.000 1.037 13 S CA 1.810 59.958 58.200 -0.086 0.000 1.024 13 S CB -0.717 62.494 63.200 0.018 0.000 0.861 13 S HN 0.728 nan 8.310 nan 0.000 0.456 14 E N 1.426 121.567 120.200 -0.097 0.000 2.107 14 E HA -0.050 4.299 4.350 -0.002 0.000 0.191 14 E C 1.610 178.138 176.600 -0.121 0.000 0.982 14 E CA 0.987 57.335 56.400 -0.086 0.000 0.809 14 E CB -0.279 29.393 29.700 -0.047 0.000 0.756 14 E HN 0.285 nan 8.360 nan 0.000 0.459 15 N N 0.675 119.276 118.700 -0.164 0.000 2.188 15 N HA -0.098 4.641 4.740 -0.002 0.000 0.184 15 N C 1.775 177.142 175.510 -0.237 0.000 1.018 15 N CA 0.844 53.793 53.050 -0.169 0.000 0.858 15 N CB -0.210 38.187 38.487 -0.150 0.000 0.989 15 N HN 0.208 nan 8.380 nan 0.000 0.426 16 L N 2.003 122.987 121.223 -0.399 0.000 2.056 16 L HA -0.129 4.210 4.340 -0.002 0.000 0.207 16 L C 2.392 179.144 176.870 -0.197 0.000 1.078 16 L CA 2.102 56.711 54.840 -0.385 0.000 0.749 16 L CB -1.072 40.650 42.059 -0.562 0.000 0.901 16 L HN 0.122 nan 8.230 nan 0.000 0.433 17 K N 0.043 120.347 120.400 -0.160 0.000 2.063 17 K HA -0.212 4.107 4.320 -0.002 0.000 0.208 17 K C 2.206 178.762 176.600 -0.073 0.000 1.048 17 K CA 2.108 58.339 56.287 -0.093 0.000 0.928 17 K CB -0.917 31.539 32.500 -0.073 0.000 0.713 17 K HN 0.593 nan 8.250 nan 0.000 0.442 18 K N -0.384 119.968 120.400 -0.080 0.000 2.097 18 K HA 0.089 4.408 4.320 -0.002 0.000 0.205 18 K C 2.671 179.240 176.600 -0.052 0.000 1.050 18 K CA 0.909 57.162 56.287 -0.056 0.000 0.938 18 K CB -0.205 32.264 32.500 -0.052 0.000 0.718 18 K HN 0.380 nan 8.250 nan 0.000 0.442 19 A N 2.103 124.881 122.820 -0.070 0.000 1.902 19 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 19 A C 2.081 179.641 177.584 -0.041 0.000 1.181 19 A CA 1.705 53.709 52.037 -0.055 0.000 0.623 19 A CB -0.372 18.585 19.000 -0.072 0.000 0.818 19 A HN 0.240 nan 8.150 nan 0.000 0.443 20 K N -0.539 119.832 120.400 -0.047 0.000 1.985 20 K HA -0.178 4.141 4.320 -0.002 0.000 0.210 20 K C 2.226 178.813 176.600 -0.022 0.000 1.047 20 K CA 1.945 58.214 56.287 -0.030 0.000 0.932 20 K CB -0.388 32.093 32.500 -0.031 0.000 0.716 20 K HN 0.424 nan 8.250 nan 0.000 0.439 21 E N 1.669 121.854 120.200 -0.025 0.000 2.118 21 E HA -0.220 4.129 4.350 -0.002 0.000 0.195 21 E C 1.765 178.356 176.600 -0.014 0.000 0.992 21 E CA 1.961 58.350 56.400 -0.018 0.000 0.804 21 E CB -0.574 29.114 29.700 -0.020 0.000 0.741 21 E HN 0.507 nan 8.360 nan 0.000 0.458 22 K N -1.696 118.694 120.400 -0.017 0.000 2.486 22 K HA 0.218 4.537 4.320 -0.002 0.000 0.194 22 K C 1.245 177.840 176.600 -0.008 0.000 1.033 22 K CA 0.438 56.718 56.287 -0.011 0.000 1.004 22 K CB 0.377 32.870 32.500 -0.012 0.000 0.798 22 K HN 0.520 nan 8.250 nan 0.000 0.495 23 G N 0.615 109.409 108.800 -0.010 0.000 2.154 23 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.186 23 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.186 23 G C 0.069 174.963 174.900 -0.009 0.000 1.000 23 G CA -0.182 44.914 45.100 -0.007 0.000 0.664 23 G HN 0.398 nan 8.290 nan 0.000 0.513 24 A N 0.044 122.855 122.820 -0.014 0.000 2.425 24 A HA 0.578 4.897 4.320 -0.002 0.000 0.249 24 A C 1.070 178.648 177.584 -0.010 0.000 1.084 24 A CA 0.771 52.797 52.037 -0.018 0.000 0.781 24 A CB 0.372 19.359 19.000 -0.022 0.000 1.019 24 A HN 0.199 nan 8.150 nan 0.000 0.490 25 D N 0.752 121.144 120.400 -0.013 0.000 2.324 25 D HA 0.191 4.830 4.640 -0.002 0.000 0.212 25 D C 0.153 176.470 176.300 0.028 0.000 0.984 25 D CA 1.114 55.120 54.000 0.009 0.000 0.885 25 D CB 0.341 41.145 40.800 0.006 0.000 0.996 25 D HN 0.542 nan 8.370 nan 0.000 0.505 26 I N 0.754 121.323 120.570 -0.002 0.000 2.730 26 I HA 0.237 4.406 4.170 -0.002 0.000 0.298 26 I C -0.858 175.260 176.117 0.001 0.000 1.089 26 I CA -0.920 60.389 61.300 0.015 0.000 1.041 26 I CB 3.383 41.364 38.000 -0.032 0.000 1.235 26 I HN -0.404 nan 8.210 nan 0.000 0.423 27 V N 4.074 124.014 119.914 0.043 0.000 2.409 27 V HA 0.265 4.384 4.120 -0.002 0.000 0.291 27 V C -0.171 175.983 176.094 0.100 0.000 1.020 27 V CA -0.552 61.787 62.300 0.064 0.000 0.848 27 V CB 1.694 33.565 31.823 0.081 0.000 0.990 27 V HN 0.730 nan 8.190 nan 0.000 0.430 28 E N 4.740 125.009 120.200 0.115 0.000 2.115 28 E HA 0.377 4.726 4.350 -0.002 0.000 0.282 28 E C -1.288 175.413 176.600 0.168 0.000 0.987 28 E CA -0.810 55.676 56.400 0.142 0.000 0.797 28 E CB 1.049 30.862 29.700 0.189 0.000 1.086 28 E HN 0.486 nan 8.360 nan 0.000 0.397 29 L N 5.501 126.803 121.223 0.131 0.000 2.342 29 L HA 0.204 4.543 4.340 -0.002 0.000 0.285 29 L C 0.426 177.284 176.870 -0.021 0.000 1.095 29 L CA 0.099 55.001 54.840 0.102 0.000 0.843 29 L CB 0.515 42.558 42.059 -0.027 0.000 1.201 29 L HN 0.381 nan 8.230 nan 0.000 0.445 30 R N 3.598 124.144 120.500 0.077 0.000 2.891 30 R HA 0.141 4.480 4.340 -0.002 0.000 0.248 30 R C 0.985 177.202 176.300 -0.139 0.000 1.439 30 R CA -0.174 55.937 56.100 0.019 0.000 1.288 30 R CB 0.248 30.617 30.300 0.116 0.000 1.212 30 R HN 0.462 nan 8.270 nan 0.000 0.605 31 V N 1.310 120.941 119.914 -0.471 0.000 2.688 31 V HA -0.247 3.872 4.120 -0.002 0.000 0.256 31 V C 1.877 177.819 176.094 -0.254 0.000 1.084 31 V CA 2.091 63.929 62.300 -0.771 0.000 1.103 31 V CB -0.447 30.982 31.823 -0.657 0.000 0.688 31 V HN 0.594 nan 8.190 nan 0.000 0.480 32 D N -0.383 119.945 120.400 -0.119 0.000 2.350 32 D HA -0.186 4.453 4.640 -0.002 0.000 0.216 32 D C 1.591 177.914 176.300 0.038 0.000 0.968 32 D CA 0.694 54.669 54.000 -0.041 0.000 0.894 32 D CB -0.113 40.662 40.800 -0.041 0.000 0.909 32 D HN 0.447 nan 8.370 nan 0.000 0.520 33 Q N -0.484 119.391 119.800 0.125 0.000 2.219 33 Q HA 0.130 4.469 4.340 -0.002 0.000 0.209 33 Q C -0.347 175.833 176.000 0.300 0.000 0.854 33 Q CA -0.279 55.629 55.803 0.176 0.000 0.960 33 Q CB 0.361 29.199 28.738 0.166 0.000 1.116 33 Q HN 0.199 nan 8.270 nan 0.000 0.500 34 F N 1.096 121.046 119.950 0.000 0.000 2.399 34 F HA 0.261 4.787 4.527 -0.002 0.000 0.342 34 F C 1.633 177.418 175.800 -0.024 0.000 1.106 34 F CA -0.418 57.591 58.000 0.016 0.000 1.196 34 F CB 0.999 40.023 39.000 0.041 0.000 1.163 34 F HN 0.031 nan 8.300 nan 0.000 0.547 35 S N 0.849 116.578 115.700 0.048 0.000 2.593 35 S HA 0.062 4.531 4.470 -0.002 0.000 0.217 35 S C 0.254 174.786 174.600 -0.114 0.000 0.966 35 S CA 0.296 58.471 58.200 -0.042 0.000 0.914 35 S CB -0.278 62.870 63.200 -0.087 0.000 0.776 35 S HN 0.548 nan 8.310 nan 0.000 0.523 36 D N 0.200 120.533 120.400 -0.112 0.000 2.890 36 D HA 0.283 4.922 4.640 -0.002 0.000 0.233 36 D C -0.037 176.289 176.300 0.043 0.000 1.306 36 D CA 0.010 53.862 54.000 -0.246 0.000 0.929 36 D CB 1.611 41.864 40.800 -0.911 0.000 1.512 36 D HN -0.011 nan 8.370 nan 0.000 0.568 37 T N -0.600 113.969 114.554 0.025 0.000 3.200 37 T HA 0.222 4.571 4.350 -0.002 0.000 0.284 37 T C 0.621 175.339 174.700 0.031 0.000 1.009 37 T CA -0.330 61.803 62.100 0.054 0.000 0.907 37 T CB -0.317 68.538 68.868 -0.022 0.000 1.120 37 T HN 0.256 nan 8.240 nan 0.000 0.534 38 S N 1.217 116.943 115.700 0.044 0.000 2.568 38 S HA 0.284 4.753 4.470 -0.002 0.000 0.282 38 S C 1.433 176.070 174.600 0.061 0.000 1.338 38 S CA -0.792 57.431 58.200 0.038 0.000 1.045 38 S CB 0.399 63.620 63.200 0.035 0.000 0.873 38 S HN 0.360 nan 8.310 nan 0.000 0.516 39 L N 1.242 122.480 121.223 0.026 0.000 2.129 39 L HA -0.180 4.159 4.340 -0.002 0.000 0.212 39 L C 2.679 179.570 176.870 0.035 0.000 1.087 39 L CA 1.838 56.688 54.840 0.016 0.000 0.757 39 L CB -0.858 41.205 42.059 0.006 0.000 0.896 39 L HN 0.786 nan 8.230 nan 0.000 0.434 40 N N -0.547 118.187 118.700 0.058 0.000 2.207 40 N HA -0.226 4.513 4.740 -0.002 0.000 0.182 40 N C 1.895 177.456 175.510 0.086 0.000 1.020 40 N CA 0.880 53.966 53.050 0.060 0.000 0.858 40 N CB -0.219 38.305 38.487 0.061 0.000 0.991 40 N HN 0.224 nan 8.380 nan 0.000 0.427 41 Y N 0.594 120.892 120.300 -0.004 0.000 2.128 41 Y HA -0.174 4.375 4.550 -0.002 0.000 0.284 41 Y C 2.019 177.926 175.900 0.012 0.000 1.154 41 Y CA 1.613 59.713 58.100 0.001 0.000 1.149 41 Y CB -0.444 38.025 38.460 0.015 0.000 0.976 41 Y HN -0.046 nan 8.280 nan 0.000 0.505 42 V N 0.535 120.502 119.914 0.089 0.000 2.453 42 V HA -0.258 3.861 4.120 -0.002 0.000 0.247 42 V C 2.360 178.404 176.094 -0.082 0.000 1.048 42 V CA 2.110 64.394 62.300 -0.027 0.000 1.049 42 V CB -0.724 31.061 31.823 -0.064 0.000 0.672 42 V HN 0.316 nan 8.190 nan 0.000 0.457 43 K N 0.547 120.922 120.400 -0.042 0.000 2.032 43 K HA -0.235 4.084 4.320 -0.002 0.000 0.209 43 K C 2.116 178.688 176.600 -0.047 0.000 1.048 43 K CA 1.999 58.268 56.287 -0.030 0.000 0.927 43 K CB -0.180 32.319 32.500 -0.002 0.000 0.712 43 K HN 0.568 nan 8.250 nan 0.000 0.441 44 E N 0.269 120.428 120.200 -0.069 0.000 2.153 44 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 44 E C 2.002 178.535 176.600 -0.112 0.000 0.988 44 E CA 0.837 57.191 56.400 -0.076 0.000 0.811 44 E CB 0.089 29.736 29.700 -0.088 0.000 0.746 44 E HN 0.231 nan 8.360 nan 0.000 0.466 45 K N 0.797 121.066 120.400 -0.218 0.000 2.057 45 K HA -0.072 4.247 4.320 -0.002 0.000 0.206 45 K C 2.289 178.845 176.600 -0.073 0.000 1.050 45 K CA 0.689 56.814 56.287 -0.271 0.000 0.935 45 K CB -0.373 31.825 32.500 -0.504 0.000 0.715 45 K HN 0.196 nan 8.250 nan 0.000 0.439 46 L N 1.108 122.273 121.223 -0.096 0.000 2.046 46 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 46 L C 2.277 179.035 176.870 -0.185 0.000 1.077 46 L CA 1.374 56.129 54.840 -0.141 0.000 0.747 46 L CB -0.404 41.588 42.059 -0.112 0.000 0.896 46 L HN 0.250 nan 8.230 nan 0.000 0.432 47 E N -0.273 119.903 120.200 -0.040 0.000 2.150 47 E HA -0.252 4.097 4.350 -0.002 0.000 0.193 47 E C 2.026 178.664 176.600 0.064 0.000 0.985 47 E CA 0.904 57.336 56.400 0.054 0.000 0.814 47 E CB -0.030 29.706 29.700 0.060 0.000 0.752 47 E HN 0.466 nan 8.360 nan 0.000 0.466 48 E N 0.640 120.876 120.200 0.059 0.000 2.106 48 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 48 E C 2.080 178.737 176.600 0.096 0.000 0.984 48 E CA 0.724 57.184 56.400 0.100 0.000 0.806 48 E CB 0.276 30.079 29.700 0.172 0.000 0.750 48 E HN 0.050 nan 8.360 nan 0.000 0.458 49 V N 0.366 120.328 119.914 0.080 0.000 2.307 49 V HA -0.255 3.864 4.120 -0.002 0.000 0.245 49 V C 1.852 177.985 176.094 0.066 0.000 1.045 49 V CA 2.161 64.485 62.300 0.040 0.000 1.024 49 V CB -0.701 31.121 31.823 -0.001 0.000 0.651 49 V HN 0.392 nan 8.190 nan 0.000 0.449 50 H N -0.343 118.768 119.070 0.067 0.000 2.421 50 H HA -0.118 4.437 4.556 -0.002 0.000 0.298 50 H C 2.487 177.835 175.328 0.033 0.000 1.087 50 H CA 1.222 57.297 56.048 0.045 0.000 1.330 50 H CB 0.053 29.838 29.762 0.039 0.000 1.388 50 H HN 0.350 nan 8.280 nan 0.000 0.526 51 S N 0.389 116.183 115.700 0.156 0.000 2.442 51 S HA -0.117 4.352 4.470 -0.002 0.000 0.236 51 S C 1.702 176.340 174.600 0.063 0.000 1.007 51 S CA 0.869 59.123 58.200 0.090 0.000 0.965 51 S CB 0.023 63.264 63.200 0.069 0.000 0.773 51 S HN 0.435 nan 8.310 nan 0.000 0.504 52 Q N -0.250 119.586 119.800 0.061 0.000 2.360 52 Q HA 0.230 4.569 4.340 -0.002 0.000 0.202 52 Q C 1.308 177.333 176.000 0.041 0.000 0.915 52 Q CA 0.483 56.306 55.803 0.034 0.000 0.943 52 Q CB 0.401 29.144 28.738 0.008 0.000 1.064 52 Q HN 0.611 nan 8.270 nan 0.000 0.511 53 G N 0.809 109.650 108.800 0.067 0.000 2.143 53 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.249 53 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.249 53 G C -0.213 174.734 174.900 0.078 0.000 0.981 53 G CA 0.035 45.173 45.100 0.063 0.000 0.665 53 G HN 0.219 nan 8.290 nan 0.000 0.528 54 L N 0.001 121.286 121.223 0.104 0.000 2.334 54 L HA 0.673 5.012 4.340 -0.002 0.000 0.270 54 L C 0.787 177.773 176.870 0.193 0.000 1.018 54 L CA -0.675 54.230 54.840 0.107 0.000 0.811 54 L CB 1.244 43.341 42.059 0.063 0.000 1.271 54 L HN 0.122 nan 8.230 nan 0.000 0.443 55 K N -0.302 120.205 120.400 0.178 0.000 2.090 55 K HA 0.654 4.973 4.320 -0.002 0.000 0.250 55 K C -0.443 176.281 176.600 0.206 0.000 1.004 55 K CA -0.558 55.878 56.287 0.249 0.000 0.919 55 K CB 1.225 33.871 32.500 0.244 0.000 1.045 55 K HN 0.772 nan 8.250 nan 0.000 0.471 56 T N -1.855 112.843 114.554 0.240 0.000 2.908 56 T HA 0.628 4.977 4.350 -0.002 0.000 0.290 56 T C -0.250 174.607 174.700 0.262 0.000 1.034 56 T CA -0.873 61.323 62.100 0.161 0.000 1.010 56 T CB 0.818 69.691 68.868 0.009 0.000 1.068 56 T HN 0.363 nan 8.240 nan 0.000 0.481 57 I N 2.328 123.012 120.570 0.190 0.000 2.418 57 I HA 0.346 4.515 4.170 -0.002 0.000 0.287 57 I C -1.035 175.173 176.117 0.152 0.000 1.008 57 I CA -1.144 60.279 61.300 0.206 0.000 1.104 57 I CB 1.964 40.041 38.000 0.128 0.000 1.264 57 I HN 0.526 nan 8.210 nan 0.000 0.438 58 L N 7.334 128.657 121.223 0.166 0.000 2.268 58 L HA 0.474 4.813 4.340 -0.002 0.000 0.289 58 L C -0.397 176.576 176.870 0.172 0.000 1.064 58 L CA 0.667 55.580 54.840 0.121 0.000 0.824 58 L CB 0.759 42.906 42.059 0.146 0.000 1.202 58 L HN 0.500 nan 8.230 nan 0.000 0.433 59 T N 6.610 121.216 114.554 0.086 0.000 2.824 59 T HA 0.596 4.945 4.350 -0.002 0.000 0.282 59 T C 0.022 174.719 174.700 -0.006 0.000 0.993 59 T CA -0.106 62.060 62.100 0.110 0.000 0.967 59 T CB 1.109 70.036 68.868 0.097 0.000 0.960 59 T HN 0.448 nan 8.240 nan 0.000 0.441 60 I N 2.407 123.004 120.570 0.045 0.000 2.926 60 I HA 0.298 4.467 4.170 -0.002 0.000 0.295 60 I C 0.092 176.223 176.117 0.024 0.000 1.463 60 I CA -0.865 60.382 61.300 -0.088 0.000 0.892 60 I CB 0.629 38.425 38.000 -0.340 0.000 1.874 60 I HN 0.308 nan 8.210 nan 0.000 0.620 61 R N 2.986 123.492 120.500 0.010 0.000 2.494 61 R HA 0.015 4.354 4.340 -0.002 0.000 0.291 61 R C 0.483 176.780 176.300 -0.006 0.000 0.953 61 R CA 0.402 56.502 56.100 -0.001 0.000 1.098 61 R CB 0.400 30.667 30.300 -0.055 0.000 0.911 61 R HN 0.653 nan 8.270 nan 0.000 0.407 62 S N 5.963 121.670 115.700 0.012 0.000 2.585 62 S HA 0.188 4.657 4.470 -0.002 0.000 0.273 62 S C -1.477 173.113 174.600 -0.018 0.000 1.339 62 S CA -0.877 57.329 58.200 0.010 0.000 1.028 62 S CB 1.287 64.504 63.200 0.029 0.000 0.906 62 S HN 0.628 nan 8.310 nan 0.000 0.528 63 P HA -0.195 nan 4.420 nan 0.000 0.218 63 P C 1.256 178.536 177.300 -0.035 0.000 1.148 63 P CA 1.334 64.413 63.100 -0.036 0.000 0.822 63 P CB -0.051 31.633 31.700 -0.027 0.000 0.784 64 E N 0.879 121.074 120.200 -0.010 0.000 2.268 64 E HA -0.150 4.199 4.350 -0.002 0.000 0.195 64 E C 0.727 177.343 176.600 0.027 0.000 0.995 64 E CA 0.970 57.374 56.400 0.007 0.000 0.836 64 E CB -0.667 29.047 29.700 0.023 0.000 0.763 64 E HN 0.419 nan 8.360 nan 0.000 0.491 65 E N 0.012 120.223 120.200 0.017 0.000 2.939 65 E HA 0.311 4.660 4.350 -0.002 0.000 0.215 65 E C -0.002 176.629 176.600 0.052 0.000 1.025 65 E CA 0.057 56.498 56.400 0.068 0.000 1.259 65 E CB 0.645 30.341 29.700 -0.006 0.000 1.228 65 E HN 0.406 nan 8.360 nan 0.000 0.443 66 G N 0.430 109.176 108.800 -0.090 0.000 2.157 66 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.248 66 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.248 66 G C 0.497 175.285 174.900 -0.186 0.000 0.979 66 G CA -0.147 44.772 45.100 -0.302 0.000 0.650 66 G HN 0.538 nan 8.290 nan 0.000 0.529 67 G N -0.888 107.843 108.800 -0.116 0.000 2.940 67 G HA2 1.048 5.007 3.960 -0.002 0.000 0.164 67 G HA3 1.048 5.007 3.960 -0.002 0.000 0.164 67 G C -0.176 174.684 174.900 -0.066 0.000 1.326 67 G CA 0.839 45.891 45.100 -0.081 0.000 1.020 67 G HN 1.549 nan 8.290 nan 0.000 0.586 68 R N -2.026 118.446 120.500 -0.046 0.000 2.707 68 R HA 0.803 5.142 4.340 -0.002 0.000 0.272 68 R C -0.182 176.099 176.300 -0.031 0.000 1.011 68 R CA 0.274 56.352 56.100 -0.038 0.000 0.893 68 R CB -0.336 29.944 30.300 -0.032 0.000 1.233 68 R HN 1.507 nan 8.270 nan 0.000 0.464 69 E N 0.269 120.454 120.200 -0.026 0.000 2.414 69 E HA 0.497 4.846 4.350 -0.002 0.000 0.263 69 E C -0.399 176.183 176.600 -0.030 0.000 1.000 69 E CA 0.154 56.541 56.400 -0.022 0.000 0.914 69 E CB 1.182 30.872 29.700 -0.016 0.000 0.948 69 E HN 1.070 nan 8.360 nan 0.000 0.444 70 V N 4.492 124.383 119.914 -0.037 0.000 2.380 70 V HA 0.214 4.333 4.120 -0.002 0.000 0.286 70 V C 1.557 177.623 176.094 -0.047 0.000 1.015 70 V CA -0.588 61.680 62.300 -0.054 0.000 0.834 70 V CB 1.192 32.959 31.823 -0.094 0.000 1.009 70 V HN 1.004 nan 8.190 nan 0.000 0.428 71 K N 4.312 124.691 120.400 -0.036 0.000 2.052 71 K HA -0.219 4.100 4.320 -0.002 0.000 0.215 71 K C 1.352 177.934 176.600 -0.031 0.000 1.053 71 K CA 2.449 58.720 56.287 -0.027 0.000 0.934 71 K CB 0.116 32.602 32.500 -0.023 0.000 0.717 71 K HN 0.848 nan 8.250 nan 0.000 0.450 72 N N -0.431 118.241 118.700 -0.047 0.000 2.327 72 N HA -0.002 4.737 4.740 -0.002 0.000 0.231 72 N C 1.317 176.770 175.510 -0.095 0.000 1.130 72 N CA 0.515 53.533 53.050 -0.052 0.000 0.845 72 N CB 0.084 38.542 38.487 -0.047 0.000 1.073 72 N HN 0.200 nan 8.380 nan 0.000 0.496 73 R N 1.377 121.811 120.500 -0.110 0.000 2.094 73 R HA -0.176 4.163 4.340 -0.002 0.000 0.239 73 R C 1.912 178.099 176.300 -0.189 0.000 1.137 73 R CA 1.910 57.881 56.100 -0.216 0.000 0.943 73 R CB -1.734 28.491 30.300 -0.124 0.000 0.850 73 R HN 0.655 nan 8.270 nan 0.000 0.433 74 E N -0.166 120.049 120.200 0.024 0.000 2.118 74 E HA -0.203 4.146 4.350 -0.002 0.000 0.195 74 E C 2.425 179.086 176.600 0.101 0.000 0.992 74 E CA 1.880 58.375 56.400 0.158 0.000 0.804 74 E CB -0.123 29.649 29.700 0.120 0.000 0.741 74 E HN 0.703 nan 8.360 nan 0.000 0.458 75 E N 0.978 121.189 120.200 0.018 0.000 2.072 75 E HA -0.135 4.214 4.350 -0.002 0.000 0.191 75 E C 1.994 178.587 176.600 -0.013 0.000 0.985 75 E CA 1.242 57.649 56.400 0.011 0.000 0.801 75 E CB -0.879 28.817 29.700 -0.007 0.000 0.750 75 E HN 0.354 nan 8.360 nan 0.000 0.452 76 L N -1.112 120.050 121.223 -0.101 0.000 2.046 76 L HA -0.091 4.248 4.340 -0.002 0.000 0.208 76 L C 2.682 179.498 176.870 -0.089 0.000 1.077 76 L CA 1.446 56.190 54.840 -0.159 0.000 0.747 76 L CB -0.423 41.444 42.059 -0.320 0.000 0.896 76 L HN 0.281 nan 8.230 nan 0.000 0.432 77 F N 0.507 120.451 119.950 -0.010 0.000 2.102 77 F HA -0.202 4.324 4.527 -0.002 0.000 0.298 77 F C 2.568 178.371 175.800 0.004 0.000 1.105 77 F CA 1.253 59.252 58.000 -0.002 0.000 1.239 77 F CB -0.760 38.241 39.000 0.002 0.000 0.991 77 F HN 0.109 nan 8.300 nan 0.000 0.474 78 E N -0.191 120.131 120.200 0.203 0.000 2.058 78 E HA -0.209 4.140 4.350 -0.002 0.000 0.194 78 E C 2.034 178.681 176.600 0.078 0.000 0.997 78 E CA 1.501 57.969 56.400 0.114 0.000 0.801 78 E CB -0.211 29.537 29.700 0.081 0.000 0.746 78 E HN 0.382 nan 8.360 nan 0.000 0.450 79 E N 0.200 120.437 120.200 0.061 0.000 2.170 79 E HA -0.016 4.333 4.350 -0.002 0.000 0.191 79 E C 2.165 178.790 176.600 0.043 0.000 0.981 79 E CA 0.606 57.030 56.400 0.040 0.000 0.830 79 E CB 0.156 29.869 29.700 0.022 0.000 0.775 79 E HN 0.309 nan 8.360 nan 0.000 0.470 80 L N 0.179 121.432 121.223 0.051 0.000 2.463 80 L HA 0.119 4.458 4.340 -0.002 0.000 0.219 80 L C 2.197 179.120 176.870 0.088 0.000 1.088 80 L CA 0.104 54.975 54.840 0.052 0.000 0.849 80 L CB 0.004 42.071 42.059 0.012 0.000 1.012 80 L HN -0.070 nan 8.230 nan 0.000 0.468 81 S N 0.883 116.660 115.700 0.128 0.000 2.383 81 S HA -0.085 4.384 4.470 -0.002 0.000 0.229 81 S C -0.690 173.955 174.600 0.075 0.000 1.030 81 S CA 1.382 59.660 58.200 0.129 0.000 1.002 81 S CB -0.864 62.417 63.200 0.135 0.000 0.829 81 S HN 0.291 nan 8.310 nan 0.000 0.467 82 P HA 0.074 nan 4.420 nan 0.000 0.230 82 P C 0.684 178.008 177.300 0.040 0.000 1.158 82 P CA 0.802 63.921 63.100 0.031 0.000 0.769 82 P CB 0.000 31.714 31.700 0.023 0.000 0.807 83 L N -2.948 118.315 121.223 0.067 0.000 2.664 83 L HA 0.205 4.544 4.340 -0.002 0.000 0.233 83 L C 0.943 177.918 176.870 0.175 0.000 1.113 83 L CA 0.071 54.971 54.840 0.099 0.000 0.896 83 L CB 0.173 42.288 42.059 0.094 0.000 1.163 83 L HN -0.152 nan 8.230 nan 0.000 0.497 84 S N -0.408 115.377 115.700 0.140 0.000 2.509 84 S HA 0.189 4.658 4.470 -0.002 0.000 0.297 84 S C 0.772 175.452 174.600 0.133 0.000 1.118 84 S CA -0.697 57.606 58.200 0.172 0.000 1.074 84 S CB 1.210 64.493 63.200 0.138 0.000 1.038 84 S HN 0.152 nan 8.310 nan 0.000 0.498 85 D N 2.023 122.519 120.400 0.160 0.000 2.149 85 D HA -0.058 4.581 4.640 -0.002 0.000 0.198 85 D C -0.299 175.874 176.300 -0.212 0.000 0.990 85 D CA 1.781 55.755 54.000 -0.043 0.000 0.839 85 D CB 0.068 40.860 40.800 -0.013 0.000 0.948 85 D HN 0.566 nan 8.370 nan 0.000 0.460 86 Y N -0.941 119.417 120.300 0.097 0.000 2.553 86 Y HA 0.354 4.903 4.550 -0.002 0.000 0.347 86 Y C -0.058 175.900 175.900 0.097 0.000 1.019 86 Y CA -0.833 57.320 58.100 0.088 0.000 1.032 86 Y CB 2.412 40.928 38.460 0.092 0.000 1.284 86 Y HN -0.432 nan 8.280 nan 0.000 0.466 87 T N 1.723 116.435 114.554 0.264 0.000 2.879 87 T HA 0.177 4.526 4.350 -0.002 0.000 0.290 87 T C -1.743 173.051 174.700 0.156 0.000 0.993 87 T CA -0.754 61.465 62.100 0.197 0.000 0.975 87 T CB 1.036 69.980 68.868 0.126 0.000 0.981 87 T HN 0.505 nan 8.240 nan 0.000 0.439 88 D N 3.172 123.670 120.400 0.164 0.000 2.329 88 D HA 0.440 5.079 4.640 -0.002 0.000 0.232 88 D C -0.949 175.398 176.300 0.078 0.000 1.088 88 D CA -0.487 53.586 54.000 0.121 0.000 0.835 88 D CB 0.819 41.707 40.800 0.146 0.000 1.078 88 D HN 0.298 nan 8.370 nan 0.000 0.495 89 I N 2.477 123.037 120.570 -0.017 0.000 2.569 89 I HA 0.314 4.483 4.170 -0.002 0.000 0.296 89 I C -0.681 175.420 176.117 -0.026 0.000 1.028 89 I CA -0.724 60.520 61.300 -0.092 0.000 1.082 89 I CB 1.801 39.631 38.000 -0.283 0.000 1.264 89 I HN 0.155 nan 8.210 nan 0.000 0.429 90 E N 5.177 125.380 120.200 0.005 0.000 2.354 90 E HA 0.121 4.470 4.350 -0.002 0.000 0.269 90 E C 0.621 177.206 176.600 -0.026 0.000 1.036 90 E CA -0.175 56.245 56.400 0.033 0.000 0.876 90 E CB 0.610 30.347 29.700 0.062 0.000 1.009 90 E HN 0.608 nan 8.360 nan 0.000 0.416 91 L N 2.785 124.002 121.223 -0.009 0.000 2.131 91 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 91 L C 1.677 178.508 176.870 -0.065 0.000 1.092 91 L CA 2.116 56.914 54.840 -0.071 0.000 0.759 91 L CB -0.672 41.375 42.059 -0.020 0.000 0.903 91 L HN 0.631 nan 8.230 nan 0.000 0.435 92 S N -2.575 113.132 115.700 0.011 0.000 2.474 92 S HA -0.013 4.456 4.470 -0.002 0.000 0.235 92 S C 1.309 175.902 174.600 -0.011 0.000 0.997 92 S CA 0.721 58.932 58.200 0.019 0.000 0.949 92 S CB -0.659 62.581 63.200 0.066 0.000 0.766 92 S HN 0.414 nan 8.310 nan 0.000 0.517 93 S N 2.600 118.278 115.700 -0.036 0.000 3.513 93 S HA 0.318 4.786 4.470 -0.002 0.000 0.209 93 S C 1.143 175.686 174.600 -0.094 0.000 1.446 93 S CA -0.727 57.448 58.200 -0.041 0.000 1.150 93 S CB 0.012 63.197 63.200 -0.026 0.000 1.266 93 S HN 0.348 nan 8.310 nan 0.000 0.502 94 R N 1.307 121.747 120.500 -0.099 0.000 2.133 94 R HA -0.135 4.204 4.340 -0.002 0.000 0.247 94 R C 2.270 178.512 176.300 -0.096 0.000 1.151 94 R CA 1.495 57.511 56.100 -0.141 0.000 0.971 94 R CB -1.169 29.092 30.300 -0.065 0.000 0.866 94 R HN 0.578 nan 8.270 nan 0.000 0.447 95 G N 0.375 109.149 108.800 -0.042 0.000 2.498 95 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.219 95 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.219 95 G C 1.386 176.274 174.900 -0.019 0.000 1.119 95 G CA 0.208 45.300 45.100 -0.013 0.000 0.766 95 G HN 0.247 nan 8.290 nan 0.000 0.552 96 L N -0.422 120.767 121.223 -0.056 0.000 2.638 96 L HA 0.322 4.661 4.340 -0.002 0.000 0.232 96 L C 2.399 179.207 176.870 -0.104 0.000 1.099 96 L CA -0.227 54.570 54.840 -0.072 0.000 0.883 96 L CB -0.016 41.981 42.059 -0.104 0.000 1.136 96 L HN 0.112 nan 8.230 nan 0.000 0.492 97 L N -0.392 120.746 121.223 -0.142 0.000 1.956 97 L HA -0.227 4.112 4.340 -0.002 0.000 0.216 97 L C 2.544 179.434 176.870 0.033 0.000 1.073 97 L CA 1.348 56.094 54.840 -0.158 0.000 0.762 97 L CB -0.815 40.948 42.059 -0.492 0.000 0.889 97 L HN 0.054 nan 8.230 nan 0.000 0.433 98 V N 0.027 120.004 119.914 0.105 0.000 2.332 98 V HA -0.330 3.789 4.120 -0.002 0.000 0.248 98 V C 2.593 178.786 176.094 0.165 0.000 1.055 98 V CA 2.151 64.564 62.300 0.188 0.000 1.038 98 V CB -0.680 31.239 31.823 0.160 0.000 0.651 98 V HN 0.469 nan 8.190 nan 0.000 0.450 99 K N -0.219 120.232 120.400 0.085 0.000 2.009 99 K HA -0.207 4.112 4.320 -0.002 0.000 0.210 99 K C 2.060 178.684 176.600 0.039 0.000 1.049 99 K CA 1.690 58.011 56.287 0.057 0.000 0.929 99 K CB -0.224 32.294 32.500 0.031 0.000 0.714 99 K HN 0.278 nan 8.250 nan 0.000 0.440 100 L N 0.529 121.752 121.223 0.001 0.000 2.201 100 L HA -0.120 4.219 4.340 -0.002 0.000 0.212 100 L C 2.221 179.105 176.870 0.024 0.000 1.105 100 L CA 1.379 56.196 54.840 -0.039 0.000 0.775 100 L CB -0.870 41.085 42.059 -0.172 0.000 0.913 100 L HN 0.306 nan 8.230 nan 0.000 0.440 101 Y N 0.409 120.703 120.300 -0.010 0.000 2.163 101 Y HA -0.201 4.348 4.550 -0.001 0.000 0.288 101 Y C 2.404 178.319 175.900 0.024 0.000 1.136 101 Y CA 1.550 59.663 58.100 0.023 0.000 1.147 101 Y CB -0.205 38.291 38.460 0.060 0.000 0.987 101 Y HN 0.233 nan 8.280 nan 0.000 0.509 102 N N 0.769 119.433 118.700 -0.059 0.000 2.120 102 N HA -0.192 4.547 4.740 -0.002 0.000 0.188 102 N C 1.990 177.413 175.510 -0.146 0.000 1.024 102 N CA 2.006 54.977 53.050 -0.132 0.000 0.852 102 N CB -0.432 38.070 38.487 0.024 0.000 1.003 102 N HN 0.460 nan 8.380 nan 0.000 0.424 103 I N 1.019 121.543 120.570 -0.077 0.000 2.142 103 I HA -0.263 3.905 4.170 -0.002 0.000 0.240 103 I C 2.496 178.565 176.117 -0.080 0.000 1.078 103 I CA 1.594 62.862 61.300 -0.052 0.000 1.343 103 I CB -0.752 37.242 38.000 -0.009 0.000 1.046 103 I HN 0.267 nan 8.210 nan 0.000 0.405 104 T N -0.807 113.687 114.554 -0.100 0.000 2.746 104 T HA -0.227 4.122 4.350 -0.002 0.000 0.267 104 T C 1.847 176.453 174.700 -0.156 0.000 1.039 104 T CA 1.448 63.490 62.100 -0.097 0.000 1.142 104 T CB -0.328 68.503 68.868 -0.063 0.000 0.866 104 T HN 0.096 nan 8.240 nan 0.000 0.444 105 K N 1.757 121.978 120.400 -0.300 0.000 2.009 105 K HA -0.151 4.168 4.320 -0.002 0.000 0.210 105 K C 2.388 178.880 176.600 -0.180 0.000 1.049 105 K CA 2.085 58.177 56.287 -0.326 0.000 0.929 105 K CB -0.566 31.553 32.500 -0.636 0.000 0.714 105 K HN 0.627 nan 8.250 nan 0.000 0.440 106 E N -0.887 119.220 120.200 -0.155 0.000 2.153 106 E HA -0.146 4.203 4.350 -0.002 0.000 0.194 106 E C 1.245 177.806 176.600 -0.065 0.000 0.988 106 E CA 1.087 57.434 56.400 -0.088 0.000 0.811 106 E CB -0.166 29.494 29.700 -0.066 0.000 0.746 106 E HN 0.428 nan 8.360 nan 0.000 0.466 107 A N -0.061 122.719 122.820 -0.066 0.000 2.251 107 A HA 0.288 4.607 4.320 -0.002 0.000 0.209 107 A C 1.619 179.171 177.584 -0.053 0.000 1.187 107 A CA 0.732 52.741 52.037 -0.047 0.000 0.823 107 A CB -0.303 18.677 19.000 -0.032 0.000 0.846 107 A HN 0.452 nan 8.150 nan 0.000 0.486 108 G N -0.454 108.306 108.800 -0.067 0.000 2.160 108 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.251 108 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.251 108 G C 0.175 175.029 174.900 -0.076 0.000 1.008 108 G CA 0.673 45.734 45.100 -0.065 0.000 0.724 108 G HN 0.425 nan 8.290 nan 0.000 0.514 109 K N -0.328 120.024 120.400 -0.079 0.000 2.267 109 K HA 0.673 4.992 4.320 -0.002 0.000 0.236 109 K C 0.518 177.067 176.600 -0.086 0.000 1.030 109 K CA -0.522 55.709 56.287 -0.093 0.000 0.930 109 K CB 0.935 33.403 32.500 -0.055 0.000 1.182 109 K HN 0.278 nan 8.250 nan 0.000 0.474 110 K N 0.603 120.940 120.400 -0.104 0.000 2.259 110 K HA 0.454 4.773 4.320 -0.002 0.000 0.249 110 K C -0.877 175.793 176.600 0.116 0.000 0.942 110 K CA -0.995 55.288 56.287 -0.006 0.000 0.816 110 K CB 1.530 33.995 32.500 -0.059 0.000 1.155 110 K HN 0.155 nan 8.250 nan 0.000 0.428 111 L N 3.655 124.972 121.223 0.155 0.000 2.313 111 L HA 0.480 4.819 4.340 -0.002 0.000 0.283 111 L C -1.146 175.825 176.870 0.169 0.000 1.013 111 L CA -0.369 54.564 54.840 0.155 0.000 0.816 111 L CB 1.041 43.189 42.059 0.149 0.000 1.236 111 L HN 0.555 nan 8.230 nan 0.000 0.419 112 I N 6.068 126.728 120.570 0.150 0.000 2.359 112 I HA 0.377 4.546 4.170 -0.002 0.000 0.294 112 I C -0.514 175.632 176.117 0.048 0.000 0.987 112 I CA -0.380 60.984 61.300 0.107 0.000 1.225 112 I CB 1.465 39.529 38.000 0.106 0.000 1.366 112 I HN 0.487 nan 8.210 nan 0.000 0.466 113 I N 5.991 126.567 120.570 0.010 0.000 2.390 113 I HA 0.215 4.384 4.170 -0.002 0.000 0.283 113 I C 0.149 176.246 176.117 -0.034 0.000 1.016 113 I CA -0.185 61.102 61.300 -0.022 0.000 1.151 113 I CB 1.402 39.378 38.000 -0.039 0.000 1.293 113 I HN 0.581 nan 8.210 nan 0.000 0.458 114 S N 5.757 121.451 115.700 -0.010 0.000 2.690 114 S HA 0.647 5.116 4.470 -0.002 0.000 0.291 114 S C -0.983 173.623 174.600 0.009 0.000 1.138 114 S CA -0.605 57.567 58.200 -0.047 0.000 1.013 114 S CB 2.099 65.287 63.200 -0.020 0.000 1.053 114 S HN 0.508 nan 8.310 nan 0.000 0.539 115 Y N 0.752 120.886 120.300 -0.276 0.000 2.396 115 Y HA 0.551 5.100 4.550 -0.002 0.000 0.332 115 Y C -1.637 174.021 175.900 -0.403 0.000 1.034 115 Y CA -0.648 57.332 58.100 -0.199 0.000 1.057 115 Y CB 1.230 39.579 38.460 -0.184 0.000 1.220 115 Y HN 0.960 nan 8.280 nan 0.000 0.440 116 H N 3.721 122.199 119.070 -0.987 0.000 2.572 116 H HA 0.481 5.035 4.556 -0.002 0.000 0.359 116 H C -1.015 173.623 175.328 -1.150 0.000 1.134 116 H CA -1.081 54.382 56.048 -0.975 0.000 1.187 116 H CB 1.655 30.947 29.762 -0.783 0.000 1.597 116 H HN 0.537 nan 8.280 nan 0.000 0.524 117 N N 2.831 121.032 118.700 -0.831 0.000 2.549 117 N HA 0.075 4.814 4.740 -0.002 0.000 0.281 117 N C -0.787 174.460 175.510 -0.438 0.000 1.084 117 N CA -0.310 52.445 53.050 -0.493 0.000 0.862 117 N CB 0.454 38.799 38.487 -0.238 0.000 1.333 117 N HN 0.452 nan 8.380 nan 0.000 0.523 118 F N 1.346 121.245 119.950 -0.085 0.000 2.811 118 F HA 0.221 4.747 4.527 -0.002 0.000 0.301 118 F C 1.785 177.563 175.800 -0.036 0.000 1.151 118 F CA 0.378 58.346 58.000 -0.054 0.000 1.412 118 F CB 0.513 39.480 39.000 -0.055 0.000 1.113 118 F HN 0.472 nan 8.300 nan 0.000 0.579 119 E N -0.363 119.882 120.200 0.076 0.000 2.290 119 E HA 0.208 4.556 4.350 -0.002 0.000 0.199 119 E C -0.191 176.417 176.600 0.014 0.000 0.912 119 E CA 0.365 56.796 56.400 0.052 0.000 0.924 119 E CB 0.610 30.340 29.700 0.049 0.000 0.901 119 E HN 0.212 nan 8.360 nan 0.000 0.487 120 L N -3.438 117.778 121.223 -0.012 0.000 2.892 120 L HA 0.487 4.826 4.340 -0.002 0.000 0.269 120 L C -0.790 176.054 176.870 -0.044 0.000 1.058 120 L CA -1.010 53.815 54.840 -0.026 0.000 0.923 120 L CB 1.440 43.488 42.059 -0.018 0.000 1.518 120 L HN -0.376 nan 8.230 nan 0.000 0.402 121 T N 2.271 116.793 114.554 -0.053 0.000 2.738 121 T HA 0.536 4.885 4.350 -0.002 0.000 0.298 121 T C -2.454 172.204 174.700 -0.069 0.000 0.962 121 T CA -0.743 61.319 62.100 -0.063 0.000 0.972 121 T CB 0.600 69.424 68.868 -0.074 0.000 0.928 121 T HN 0.582 nan 8.240 nan 0.000 0.474 122 P HA 0.211 nan 4.420 nan 0.000 0.271 122 P C -2.693 174.494 177.300 -0.188 0.000 1.233 122 P CA -1.387 61.630 63.100 -0.140 0.000 0.789 122 P CB -0.319 31.267 31.700 -0.189 0.000 0.951 123 P HA -0.004 nan 4.420 nan 0.000 0.269 123 P C 1.064 178.215 177.300 -0.248 0.000 1.211 123 P CA 0.200 63.196 63.100 -0.174 0.000 0.781 123 P CB 0.130 31.772 31.700 -0.096 0.000 0.877 124 N N 1.293 119.942 118.700 -0.085 0.000 2.094 124 N HA -0.174 4.565 4.740 -0.002 0.000 0.191 124 N C 1.718 177.197 175.510 -0.051 0.000 1.023 124 N CA 1.346 54.363 53.050 -0.055 0.000 0.857 124 N CB -0.730 37.770 38.487 0.022 0.000 1.013 124 N HN 0.680 nan 8.380 nan 0.000 0.426 125 W N 1.207 122.482 121.300 -0.041 0.000 2.374 125 W HA -0.003 4.657 4.660 -0.000 0.000 0.288 125 W C 1.450 177.928 176.519 -0.069 0.000 1.218 125 W CA 0.327 57.645 57.345 -0.045 0.000 1.245 125 W CB -0.973 28.465 29.460 -0.037 0.000 1.126 125 W HN -0.009 nan 8.180 nan 0.000 0.545 126 I N 1.020 120.999 120.570 -0.985 0.000 2.286 126 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 126 I C 2.727 178.534 176.117 -0.516 0.000 1.104 126 I CA 1.268 61.976 61.300 -0.988 0.000 1.397 126 I CB -0.466 36.843 38.000 -1.151 0.000 1.072 126 I HN -0.170 nan 8.210 nan 0.000 0.417 127 I N 0.606 120.951 120.570 -0.375 0.000 2.163 127 I HA -0.316 3.853 4.170 -0.002 0.000 0.243 127 I C 2.724 178.746 176.117 -0.159 0.000 1.085 127 I CA 1.550 62.707 61.300 -0.237 0.000 1.347 127 I CB -0.419 37.487 38.000 -0.156 0.000 1.044 127 I HN 0.171 nan 8.210 nan 0.000 0.408 128 R N 0.284 120.727 120.500 -0.094 0.000 2.092 128 R HA -0.196 4.143 4.340 -0.002 0.000 0.231 128 R C 2.233 178.523 176.300 -0.016 0.000 1.119 128 R CA 1.414 57.502 56.100 -0.019 0.000 0.970 128 R CB -0.323 29.998 30.300 0.036 0.000 0.864 128 R HN 0.450 nan 8.270 nan 0.000 0.440 129 E N 0.653 120.833 120.200 -0.033 0.000 2.072 129 E HA -0.148 4.201 4.350 -0.002 0.000 0.191 129 E C 1.891 178.445 176.600 -0.076 0.000 0.985 129 E CA 1.056 57.450 56.400 -0.011 0.000 0.801 129 E CB 0.195 29.916 29.700 0.035 0.000 0.750 129 E HN 0.071 nan 8.360 nan 0.000 0.452 130 V N 1.372 121.177 119.914 -0.182 0.000 2.343 130 V HA -0.280 3.839 4.120 -0.002 0.000 0.247 130 V C 2.431 178.436 176.094 -0.149 0.000 1.051 130 V CA 1.553 63.730 62.300 -0.205 0.000 1.036 130 V CB -0.431 31.197 31.823 -0.326 0.000 0.654 130 V HN 0.340 nan 8.190 nan 0.000 0.451 131 L N -0.748 120.395 121.223 -0.133 0.000 2.027 131 L HA -0.164 4.175 4.340 -0.002 0.000 0.206 131 L C 2.775 179.572 176.870 -0.123 0.000 1.074 131 L CA 1.698 56.440 54.840 -0.165 0.000 0.745 131 L CB -0.622 41.418 42.059 -0.033 0.000 0.898 131 L HN 0.203 nan 8.230 nan 0.000 0.433 132 R N -0.327 120.192 120.500 0.033 0.000 2.096 132 R HA -0.131 4.208 4.340 -0.002 0.000 0.235 132 R C 2.264 178.606 176.300 0.070 0.000 1.127 132 R CA 0.990 57.163 56.100 0.120 0.000 0.968 132 R CB -0.169 30.185 30.300 0.090 0.000 0.861 132 R HN 0.336 nan 8.270 nan 0.000 0.440 133 E N -0.163 120.057 120.200 0.032 0.000 2.106 133 E HA -0.104 4.245 4.350 -0.002 0.000 0.192 133 E C 2.089 178.769 176.600 0.134 0.000 0.984 133 E CA 1.313 57.771 56.400 0.096 0.000 0.806 133 E CB -0.318 29.459 29.700 0.129 0.000 0.750 133 E HN 0.474 nan 8.360 nan 0.000 0.458 134 G N 0.335 109.120 108.800 -0.025 0.000 2.440 134 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.218 134 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.218 134 G C 1.284 176.143 174.900 -0.069 0.000 1.154 134 G CA 0.777 45.820 45.100 -0.095 0.000 0.767 134 G HN 0.232 nan 8.290 nan 0.000 0.552 135 Y N 0.267 120.591 120.300 0.040 0.000 2.314 135 Y HA 0.048 4.597 4.550 -0.002 0.000 0.293 135 Y C 2.794 178.667 175.900 -0.044 0.000 1.129 135 Y CA 0.922 59.027 58.100 0.008 0.000 1.201 135 Y CB -0.421 38.039 38.460 -0.001 0.000 0.999 135 Y HN 0.149 nan 8.280 nan 0.000 0.541 136 R N -0.728 119.813 120.500 0.068 0.000 2.120 136 R HA -0.184 4.155 4.340 -0.002 0.000 0.234 136 R C 0.903 177.035 176.300 -0.280 0.000 1.123 136 R CA 1.479 57.504 56.100 -0.125 0.000 0.975 136 R CB -0.441 29.738 30.300 -0.201 0.000 0.866 136 R HN 0.308 nan 8.270 nan 0.000 0.446 137 Y N -0.328 119.909 120.300 -0.104 0.000 2.461 137 Y HA 0.266 4.815 4.550 -0.002 0.000 0.277 137 Y C 1.231 176.946 175.900 -0.308 0.000 1.182 137 Y CA 0.538 58.527 58.100 -0.185 0.000 1.276 137 Y CB 0.806 39.206 38.460 -0.101 0.000 1.087 137 Y HN 0.375 nan 8.280 nan 0.000 0.519 138 G N 0.048 108.770 108.800 -0.131 0.000 2.176 138 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.252 138 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.252 138 G C 0.510 175.527 174.900 0.196 0.000 1.024 138 G CA 0.113 45.161 45.100 -0.087 0.000 0.755 138 G HN 0.736 nan 8.290 nan 0.000 0.507 139 G N -1.285 107.611 108.800 0.161 0.000 3.013 139 G HA2 0.698 4.657 3.960 -0.002 0.000 0.278 139 G HA3 0.698 4.657 3.960 -0.002 0.000 0.278 139 G C -0.262 174.705 174.900 0.112 0.000 1.353 139 G CA -1.194 44.002 45.100 0.161 0.000 1.043 139 G HN 0.581 nan 8.290 nan 0.000 0.523 140 I N 2.734 123.367 120.570 0.105 0.000 2.291 140 I HA 0.230 4.399 4.170 -0.002 0.000 0.292 140 I C -1.876 174.213 176.117 -0.046 0.000 1.064 140 I CA -1.768 59.576 61.300 0.073 0.000 1.269 140 I CB 1.704 39.790 38.000 0.144 0.000 1.418 140 I HN 0.170 nan 8.210 nan 0.000 0.485 141 P HA 0.055 nan 4.420 nan 0.000 0.271 141 P C -0.973 176.253 177.300 -0.125 0.000 1.216 141 P CA -0.269 62.693 63.100 -0.231 0.000 0.771 141 P CB 1.040 32.468 31.700 -0.454 0.000 0.864 142 K N 4.050 124.386 120.400 -0.105 0.000 2.426 142 K HA 0.534 4.852 4.320 -0.002 0.000 0.254 142 K C -1.180 175.321 176.600 -0.165 0.000 0.936 142 K CA -0.788 55.432 56.287 -0.112 0.000 0.801 142 K CB 1.032 33.467 32.500 -0.108 0.000 1.139 142 K HN 0.405 nan 8.250 nan 0.000 0.424 143 I N 3.278 123.752 120.570 -0.159 0.000 2.418 143 I HA 0.404 4.572 4.170 -0.002 0.000 0.287 143 I C -0.786 175.190 176.117 -0.236 0.000 1.008 143 I CA -0.863 60.345 61.300 -0.153 0.000 1.104 143 I CB 2.037 39.995 38.000 -0.071 0.000 1.264 143 I HN 0.702 nan 8.210 nan 0.000 0.438 144 A N 7.157 129.744 122.820 -0.388 0.000 2.363 144 A HA 0.764 5.083 4.320 -0.002 0.000 0.296 144 A C -0.703 176.656 177.584 -0.375 0.000 1.237 144 A CA -0.516 51.297 52.037 -0.374 0.000 0.773 144 A CB 0.983 19.706 19.000 -0.462 0.000 1.153 144 A HN 0.556 nan 8.150 nan 0.000 0.473 145 V N -0.036 119.734 119.914 -0.240 0.000 2.789 145 V HA 0.624 4.743 4.120 -0.002 0.000 0.311 145 V C -0.265 175.746 176.094 -0.138 0.000 1.073 145 V CA -1.128 61.045 62.300 -0.211 0.000 0.921 145 V CB 1.665 33.417 31.823 -0.118 0.000 1.009 145 V HN 0.834 nan 8.190 nan 0.000 0.426 146 K N 2.928 123.258 120.400 -0.117 0.000 2.379 146 K HA 0.639 4.958 4.320 -0.002 0.000 0.284 146 K C 0.120 176.702 176.600 -0.030 0.000 1.044 146 K CA 0.233 56.495 56.287 -0.043 0.000 0.974 146 K CB 0.922 33.420 32.500 -0.003 0.000 0.962 146 K HN 1.200 nan 8.250 nan 0.000 0.474 147 A N 4.397 127.216 122.820 -0.003 0.000 2.301 147 A HA 0.229 4.548 4.320 -0.002 0.000 0.298 147 A C -0.334 177.242 177.584 -0.013 0.000 1.185 147 A CA -0.655 51.367 52.037 -0.025 0.000 0.830 147 A CB 0.327 19.328 19.000 0.002 0.000 1.112 147 A HN 0.996 nan 8.150 nan 0.000 0.508 148 N N 0.220 118.840 118.700 -0.134 0.000 2.214 148 N HA 0.199 4.938 4.740 -0.002 0.000 0.214 148 N C -0.476 174.668 175.510 -0.611 0.000 1.132 148 N CA 0.537 53.488 53.050 -0.164 0.000 0.856 148 N CB 0.522 38.955 38.487 -0.089 0.000 1.020 148 N HN 0.753 nan 8.380 nan 0.000 0.509 149 S N -2.154 112.969 115.700 -0.962 0.000 2.627 149 S HA 0.181 4.650 4.470 -0.002 0.000 0.268 149 S C -0.399 173.715 174.600 -0.811 0.000 1.130 149 S CA -0.769 56.657 58.200 -1.291 0.000 0.819 149 S CB 0.251 63.121 63.200 -0.550 0.000 1.100 149 S HN -0.056 nan 8.310 nan 0.000 0.465 150 Y N 1.374 121.420 120.300 -0.422 0.000 2.314 150 Y HA 0.054 4.603 4.550 -0.002 0.000 0.293 150 Y C 2.504 178.337 175.900 -0.111 0.000 1.129 150 Y CA 1.516 59.551 58.100 -0.107 0.000 1.201 150 Y CB -0.387 38.079 38.460 0.009 0.000 0.999 150 Y HN 0.687 nan 8.280 nan 0.000 0.541 151 E N 0.064 120.267 120.200 0.006 0.000 2.118 151 E HA -0.205 4.144 4.350 -0.002 0.000 0.195 151 E C 1.459 178.028 176.600 -0.052 0.000 0.992 151 E CA 1.355 57.743 56.400 -0.021 0.000 0.804 151 E CB -0.339 29.334 29.700 -0.044 0.000 0.741 151 E HN 0.513 nan 8.360 nan 0.000 0.458 152 D N 0.479 120.821 120.400 -0.096 0.000 2.178 152 D HA -0.087 4.552 4.640 -0.002 0.000 0.201 152 D C 2.107 178.364 176.300 -0.072 0.000 0.980 152 D CA 0.570 54.514 54.000 -0.093 0.000 0.842 152 D CB 0.037 40.765 40.800 -0.120 0.000 0.948 152 D HN 0.037 nan 8.370 nan 0.000 0.472 153 V N 1.294 121.184 119.914 -0.040 0.000 2.283 153 V HA -0.168 3.951 4.120 -0.002 0.000 0.243 153 V C 2.578 178.617 176.094 -0.092 0.000 1.039 153 V CA 1.652 63.932 62.300 -0.034 0.000 1.016 153 V CB -0.880 30.976 31.823 0.055 0.000 0.650 153 V HN 0.151 nan 8.190 nan 0.000 0.449 154 A N 0.158 122.940 122.820 -0.062 0.000 1.908 154 A HA -0.296 4.023 4.320 -0.002 0.000 0.218 154 A C 2.398 179.906 177.584 -0.126 0.000 1.181 154 A CA 2.364 54.343 52.037 -0.097 0.000 0.627 154 A CB -0.607 18.374 19.000 -0.032 0.000 0.818 154 A HN 0.491 nan 8.150 nan 0.000 0.445 155 R N -0.918 119.528 120.500 -0.089 0.000 2.073 155 R HA -0.130 4.209 4.340 -0.002 0.000 0.234 155 R C 2.107 178.342 176.300 -0.109 0.000 1.134 155 R CA 1.687 57.739 56.100 -0.081 0.000 0.952 155 R CB -0.454 29.808 30.300 -0.063 0.000 0.850 155 R HN 0.454 nan 8.270 nan 0.000 0.433 156 L N 1.021 122.169 121.223 -0.124 0.000 2.012 156 L HA -0.162 4.177 4.340 -0.002 0.000 0.210 156 L C 1.939 178.697 176.870 -0.186 0.000 1.073 156 L CA 1.745 56.505 54.840 -0.133 0.000 0.748 156 L CB -0.420 41.566 42.059 -0.122 0.000 0.891 156 L HN 0.258 nan 8.230 nan 0.000 0.431 157 L N -1.616 119.416 121.223 -0.319 0.000 2.027 157 L HA -0.253 4.086 4.340 -0.002 0.000 0.206 157 L C 2.589 179.193 176.870 -0.443 0.000 1.074 157 L CA 1.434 55.904 54.840 -0.618 0.000 0.745 157 L CB -0.832 40.464 42.059 -1.272 0.000 0.898 157 L HN 0.378 nan 8.230 nan 0.000 0.433 158 C N -0.271 118.870 119.300 -0.266 0.000 2.446 158 C HA -0.091 4.368 4.460 -0.002 0.000 0.277 158 C C 2.706 177.701 174.990 0.009 0.000 1.275 158 C CA 0.030 59.029 59.018 -0.031 0.000 1.727 158 C CB -0.548 27.189 27.740 -0.004 0.000 2.010 158 C HN 0.412 nan 8.230 nan 0.000 0.486 159 I N 2.369 122.921 120.570 -0.030 0.000 2.394 159 I HA -0.109 4.060 4.170 -0.002 0.000 0.251 159 I C 2.667 178.789 176.117 0.009 0.000 1.136 159 I CA 1.926 63.221 61.300 -0.008 0.000 1.425 159 I CB -1.464 36.518 38.000 -0.029 0.000 1.079 159 I HN 0.458 nan 8.210 nan 0.000 0.425 160 S N 1.191 116.890 115.700 -0.001 0.000 2.419 160 S HA -0.166 4.303 4.470 -0.002 0.000 0.233 160 S C 2.001 176.649 174.600 0.081 0.000 1.016 160 S CA 0.705 58.925 58.200 0.033 0.000 0.974 160 S CB -0.466 62.747 63.200 0.022 0.000 0.786 160 S HN 0.445 nan 8.310 nan 0.000 0.492 161 R N 1.017 121.577 120.500 0.099 0.000 2.235 161 R HA 0.080 4.419 4.340 -0.002 0.000 0.213 161 R C 2.286 178.625 176.300 0.065 0.000 1.059 161 R CA 1.146 57.307 56.100 0.102 0.000 0.997 161 R CB -0.278 30.100 30.300 0.130 0.000 0.884 161 R HN 0.649 nan 8.270 nan 0.000 0.462 162 Q N 0.139 119.973 119.800 0.057 0.000 2.472 162 Q HA 0.025 4.364 4.340 -0.002 0.000 0.208 162 Q C -0.190 175.838 176.000 0.048 0.000 0.958 162 Q CA 0.514 56.343 55.803 0.044 0.000 0.932 162 Q CB 0.659 29.421 28.738 0.039 0.000 1.007 162 Q HN 0.063 nan 8.270 nan 0.000 0.508 163 V N 1.747 121.703 119.914 0.071 0.000 2.340 163 V HA 0.126 4.245 4.120 -0.002 0.000 0.277 163 V C -0.286 175.865 176.094 0.095 0.000 1.017 163 V CA -0.789 61.571 62.300 0.100 0.000 0.820 163 V CB 1.238 33.166 31.823 0.175 0.000 1.028 163 V HN 0.162 nan 8.190 nan 0.000 0.436 164 E N 3.280 123.475 120.200 -0.009 0.000 2.413 164 E HA 0.476 4.825 4.350 -0.002 0.000 0.263 164 E C 0.376 176.852 176.600 -0.206 0.000 1.015 164 E CA 0.923 57.283 56.400 -0.067 0.000 0.916 164 E CB 0.909 30.556 29.700 -0.089 0.000 0.947 164 E HN 1.004 nan 8.360 nan 0.000 0.440 165 G N 2.818 111.556 108.800 -0.103 0.000 2.334 165 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.566 165 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.566 165 G C -1.161 173.827 174.900 0.146 0.000 1.413 165 G CA -0.436 44.594 45.100 -0.117 0.000 0.993 165 G HN 0.710 nan 8.290 nan 0.000 0.642 166 E N 0.164 120.464 120.200 0.168 0.000 2.373 166 E HA 0.586 4.935 4.350 -0.002 0.000 0.267 166 E C 0.273 177.022 176.600 0.248 0.000 1.032 166 E CA -0.057 56.447 56.400 0.173 0.000 0.889 166 E CB 1.028 30.812 29.700 0.141 0.000 0.984 166 E HN 0.823 nan 8.360 nan 0.000 0.425 167 K N 1.411 121.909 120.400 0.163 0.000 2.428 167 K HA 0.575 4.894 4.320 -0.002 0.000 0.279 167 K C -1.087 175.563 176.600 0.084 0.000 1.041 167 K CA -0.995 55.355 56.287 0.105 0.000 0.887 167 K CB 1.060 33.614 32.500 0.090 0.000 1.535 167 K HN 0.479 nan 8.250 nan 0.000 0.417 168 I N 1.724 122.323 120.570 0.048 0.000 2.468 168 I HA 0.327 4.496 4.170 -0.002 0.000 0.285 168 I C -1.232 174.896 176.117 0.020 0.000 1.039 168 I CA -0.781 60.558 61.300 0.065 0.000 1.074 168 I CB 1.678 39.730 38.000 0.086 0.000 1.228 168 I HN 0.328 nan 8.210 nan 0.000 0.436 169 L N 7.507 128.753 121.223 0.038 0.000 2.333 169 L HA 0.668 5.007 4.340 -0.002 0.000 0.280 169 L C -0.781 176.086 176.870 -0.005 0.000 1.004 169 L CA -0.566 54.271 54.840 -0.005 0.000 0.820 169 L CB 2.005 44.064 42.059 0.000 0.000 1.247 169 L HN 0.468 nan 8.230 nan 0.000 0.416 170 I N 1.746 122.282 120.570 -0.057 0.000 2.548 170 I HA 0.237 4.406 4.170 -0.002 0.000 0.287 170 I C -0.500 175.574 176.117 -0.071 0.000 1.103 170 I CA -0.190 61.079 61.300 -0.051 0.000 1.049 170 I CB 2.291 40.237 38.000 -0.090 0.000 1.232 170 I HN 0.462 nan 8.210 nan 0.000 0.429 171 S N 7.236 122.913 115.700 -0.037 0.000 2.423 171 S HA 0.540 5.009 4.470 -0.002 0.000 0.317 171 S C 0.037 174.631 174.600 -0.011 0.000 1.065 171 S CA -0.644 57.535 58.200 -0.034 0.000 1.111 171 S CB 0.558 63.752 63.200 -0.012 0.000 0.968 171 S HN 0.444 nan 8.310 nan 0.000 0.474 172 M N 2.471 122.053 119.600 -0.030 0.000 2.202 172 M HA 0.533 5.012 4.480 -0.002 0.000 0.316 172 M C 0.971 177.289 176.300 0.029 0.000 1.138 172 M CA 0.262 55.560 55.300 -0.002 0.000 1.151 172 M CB 0.444 33.033 32.600 -0.019 0.000 1.422 172 M HN 0.850 nan 8.290 nan 0.000 0.471 173 G N 1.253 110.076 108.800 0.039 0.000 2.661 173 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.685 173 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.685 173 G C -0.253 174.659 174.900 0.019 0.000 1.298 173 G CA -0.103 45.020 45.100 0.038 0.000 0.855 173 G HN 0.905 nan 8.290 nan 0.000 0.560 174 D N -1.105 119.269 120.400 -0.043 0.000 2.144 174 D HA -0.126 4.513 4.640 -0.002 0.000 0.199 174 D C 1.832 178.077 176.300 -0.091 0.000 0.984 174 D CA 2.328 56.265 54.000 -0.105 0.000 0.834 174 D CB -0.268 40.400 40.800 -0.220 0.000 0.955 174 D HN 0.518 nan 8.370 nan 0.000 0.465 175 Y N 1.075 121.331 120.300 -0.074 0.000 2.224 175 Y HA 0.077 4.626 4.550 -0.002 0.000 0.289 175 Y C 2.798 178.728 175.900 0.049 0.000 1.146 175 Y CA 1.536 59.564 58.100 -0.120 0.000 1.182 175 Y CB -0.668 37.640 38.460 -0.253 0.000 0.983 175 Y HN 0.196 nan 8.280 nan 0.000 0.524 176 G N -0.978 107.929 108.800 0.177 0.000 2.920 176 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.208 176 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.208 176 G C 1.579 176.536 174.900 0.094 0.000 1.159 176 G CA 0.089 45.261 45.100 0.121 0.000 0.784 176 G HN 0.288 nan 8.290 nan 0.000 0.535 177 K N 0.100 120.556 120.400 0.093 0.000 2.089 177 K HA -0.202 4.117 4.320 -0.002 0.000 0.210 177 K C 2.200 178.838 176.600 0.064 0.000 1.048 177 K CA 1.445 57.773 56.287 0.069 0.000 0.926 177 K CB -0.197 32.339 32.500 0.059 0.000 0.714 177 K HN 0.276 nan 8.250 nan 0.000 0.448 178 I N 1.254 121.868 120.570 0.074 0.000 2.423 178 I HA -0.245 3.924 4.170 -0.002 0.000 0.254 178 I C 1.937 178.083 176.117 0.048 0.000 1.151 178 I CA 1.744 63.070 61.300 0.043 0.000 1.421 178 I CB -0.401 37.623 38.000 0.039 0.000 1.079 178 I HN 0.303 nan 8.210 nan 0.000 0.431 179 S N 0.217 115.951 115.700 0.057 0.000 2.447 179 S HA -0.164 4.305 4.470 -0.002 0.000 0.233 179 S C 2.120 176.768 174.600 0.080 0.000 1.006 179 S CA 0.692 58.923 58.200 0.051 0.000 0.957 179 S CB -0.653 62.558 63.200 0.018 0.000 0.773 179 S HN 0.545 nan 8.310 nan 0.000 0.507 180 R N -0.134 120.412 120.500 0.076 0.000 2.189 180 R HA 0.164 4.503 4.340 -0.002 0.000 0.218 180 R C 2.085 178.450 176.300 0.108 0.000 1.074 180 R CA 1.134 57.291 56.100 0.094 0.000 0.991 180 R CB -0.337 30.013 30.300 0.084 0.000 0.883 180 R HN 0.435 nan 8.270 nan 0.000 0.457 181 L N -0.667 120.608 121.223 0.087 0.000 2.349 181 L HA 0.284 4.623 4.340 -0.002 0.000 0.200 181 L C 1.955 178.945 176.870 0.200 0.000 1.064 181 L CA 1.234 56.130 54.840 0.092 0.000 0.821 181 L CB -0.208 41.813 42.059 -0.063 0.000 1.027 181 L HN -0.025 nan 8.230 nan 0.000 0.476 182 A N -0.405 122.511 122.820 0.160 0.000 2.119 182 A HA 0.147 4.466 4.320 -0.002 0.000 0.216 182 A C 2.176 179.992 177.584 0.386 0.000 1.152 182 A CA 0.856 53.054 52.037 0.269 0.000 0.708 182 A CB -1.328 17.802 19.000 0.217 0.000 0.805 182 A HN 0.502 nan 8.150 nan 0.000 0.460 183 G N -1.005 107.971 108.800 0.294 0.000 2.475 183 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.220 183 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.220 183 G C 1.426 176.509 174.900 0.304 0.000 1.125 183 G CA 1.306 46.583 45.100 0.294 0.000 0.755 183 G HN 0.569 nan 8.290 nan 0.000 0.565 184 Y N 1.281 121.634 120.300 0.088 0.000 2.151 184 Y HA -0.172 4.377 4.550 -0.002 0.000 0.284 184 Y C 2.792 178.610 175.900 -0.137 0.000 1.166 184 Y CA 1.481 59.521 58.100 -0.099 0.000 1.163 184 Y CB -0.466 37.751 38.460 -0.404 0.000 0.974 184 Y HN 0.055 nan 8.280 nan 0.000 0.511 185 V N -0.420 119.403 119.914 -0.151 0.000 2.720 185 V HA -0.261 3.858 4.120 -0.002 0.000 0.256 185 V C 1.233 177.022 176.094 -0.508 0.000 1.082 185 V CA 1.653 63.726 62.300 -0.378 0.000 1.101 185 V CB -0.835 30.813 31.823 -0.292 0.000 0.693 185 V HN 0.327 nan 8.190 nan 0.000 0.479 186 F N -0.034 119.864 119.950 -0.087 0.000 2.639 186 F HA 0.490 5.016 4.527 -0.002 0.000 0.300 186 F C 1.664 177.427 175.800 -0.062 0.000 1.109 186 F CA 0.573 58.540 58.000 -0.055 0.000 1.335 186 F CB 0.209 39.202 39.000 -0.012 0.000 1.014 186 F HN 0.180 nan 8.300 nan 0.000 0.537 187 G N 0.027 108.809 108.800 -0.030 0.000 2.157 187 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.248 187 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.248 187 G C 0.403 175.333 174.900 0.051 0.000 0.979 187 G CA 0.207 45.292 45.100 -0.026 0.000 0.650 187 G HN 0.344 nan 8.290 nan 0.000 0.529 188 S N 0.081 115.842 115.700 0.101 0.000 2.481 188 S HA 0.427 4.896 4.470 -0.002 0.000 0.276 188 S C 1.722 176.429 174.600 0.178 0.000 1.247 188 S CA 0.280 58.563 58.200 0.139 0.000 1.053 188 S CB 1.168 64.463 63.200 0.158 0.000 0.925 188 S HN 1.445 nan 8.310 nan 0.000 0.491 189 V N 4.134 124.137 119.914 0.149 0.000 3.354 189 V HA 0.488 4.607 4.120 -0.002 0.000 0.258 189 V C 0.343 176.493 176.094 0.093 0.000 1.159 189 V CA 0.492 62.886 62.300 0.157 0.000 1.125 189 V CB -0.613 31.292 31.823 0.138 0.000 0.774 189 V HN 0.727 nan 8.190 nan 0.000 0.464 190 I N 0.090 120.696 120.570 0.060 0.000 2.619 190 I HA 0.548 4.717 4.170 -0.002 0.000 0.292 190 I C -0.520 175.604 176.117 0.011 0.000 1.100 190 I CA -0.252 61.018 61.300 -0.050 0.000 1.043 190 I CB 2.356 40.242 38.000 -0.190 0.000 1.239 190 I HN 0.008 nan 8.210 nan 0.000 0.420 191 T N 4.289 118.801 114.554 -0.070 0.000 2.887 191 T HA 0.627 4.975 4.350 -0.002 0.000 0.288 191 T C -1.423 173.232 174.700 -0.075 0.000 1.021 191 T CA -0.300 61.840 62.100 0.067 0.000 1.000 191 T CB 0.833 69.746 68.868 0.075 0.000 1.034 191 T HN 0.315 nan 8.240 nan 0.000 0.467 192 Y N 1.504 121.815 120.300 0.018 0.000 2.352 192 Y HA 0.592 5.141 4.550 -0.002 0.000 0.339 192 Y C 0.527 176.444 175.900 0.028 0.000 0.992 192 Y CA -0.894 57.219 58.100 0.021 0.000 1.100 192 Y CB 1.371 39.846 38.460 0.026 0.000 1.192 192 Y HN 0.629 nan 8.280 nan 0.000 0.458 193 C N 0.839 120.218 119.300 0.133 0.000 2.822 193 C HA 0.711 5.170 4.460 -0.002 0.000 0.341 193 C C -0.081 174.963 174.990 0.090 0.000 1.301 193 C CA -1.017 58.056 59.018 0.092 0.000 1.706 193 C CB 1.640 29.409 27.740 0.048 0.000 2.178 193 C HN 0.900 nan 8.230 nan 0.000 0.481 194 S N 0.617 116.357 115.700 0.066 0.000 2.617 194 S HA 0.655 5.124 4.470 -0.002 0.000 0.283 194 S C -0.489 174.134 174.600 0.039 0.000 1.189 194 S CA -0.484 57.750 58.200 0.057 0.000 1.036 194 S CB 0.780 64.008 63.200 0.047 0.000 1.014 194 S HN 0.615 nan 8.310 nan 0.000 0.522 198 A N -0.179 122.652 122.820 0.019 0.000 2.440 198 A HA 0.709 5.028 4.320 -0.002 0.000 0.251 198 A C 1.097 178.692 177.584 0.018 0.000 1.089 198 A CA 0.722 52.772 52.037 0.022 0.000 0.779 198 A CB -0.648 18.365 19.000 0.022 0.000 1.022 198 A HN 2.127 nan 8.150 nan 0.000 0.492 199 F N 0.129 120.091 119.950 0.021 0.000 2.720 199 F HA 0.630 5.156 4.527 -0.002 0.000 0.301 199 F C 0.876 176.685 175.800 0.013 0.000 1.103 199 F CA 0.488 58.497 58.000 0.015 0.000 1.291 199 F CB -0.833 38.178 39.000 0.017 0.000 1.086 199 F HN 1.220 nan 8.300 nan 0.000 0.592 200 A N -0.182 122.650 122.820 0.019 0.000 2.498 200 A HA 0.730 5.049 4.320 -0.002 0.000 0.298 200 A C -3.114 174.480 177.584 0.016 0.000 1.075 200 A CA -1.743 50.304 52.037 0.018 0.000 0.714 200 A CB 0.447 19.463 19.000 0.027 0.000 1.299 200 A HN 0.016 nan 8.150 nan 0.000 0.407 201 P HA 0.296 nan 4.420 nan 0.000 0.262 201 P C 1.048 178.354 177.300 0.010 0.000 1.182 201 P CA 2.201 65.300 63.100 -0.001 0.000 0.761 201 P CB 0.589 32.280 31.700 -0.015 0.000 0.795 202 G N 1.757 110.562 108.800 0.008 0.000 2.217 202 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.246 202 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.246 202 G C 0.181 175.103 174.900 0.036 0.000 0.990 202 G CA -0.346 44.768 45.100 0.023 0.000 0.627 202 G HN 0.575 nan 8.290 nan 0.000 0.522 203 Q N -0.057 119.765 119.800 0.037 0.000 2.394 203 Q HA 0.626 4.965 4.340 -0.002 0.000 0.248 203 Q C 0.124 176.149 176.000 0.043 0.000 0.992 203 Q CA 0.295 56.126 55.803 0.047 0.000 0.888 203 Q CB 1.155 29.922 28.738 0.048 0.000 1.257 203 Q HN 0.504 nan 8.270 nan 0.000 0.462 204 I N 2.293 122.893 120.570 0.051 0.000 2.466 204 I HA 0.312 4.481 4.170 -0.002 0.000 0.289 204 I C -2.395 173.747 176.117 0.042 0.000 1.026 204 I CA -2.676 58.651 61.300 0.044 0.000 1.078 204 I CB 2.099 40.128 38.000 0.047 0.000 1.249 204 I HN 0.298 nan 8.210 nan 0.000 0.429 205 P HA 0.028 nan 4.420 nan 0.000 0.268 205 P C 0.597 177.913 177.300 0.026 0.000 1.205 205 P CA -0.338 62.778 63.100 0.028 0.000 0.771 205 P CB 0.773 32.486 31.700 0.021 0.000 0.858 206 L N 4.344 125.579 121.223 0.021 0.000 2.021 206 L HA -0.250 4.089 4.340 -0.002 0.000 0.215 206 L C 1.805 178.682 176.870 0.012 0.000 1.074 206 L CA 2.068 56.916 54.840 0.014 0.000 0.760 206 L CB -1.221 40.841 42.059 0.005 0.000 0.889 206 L HN 0.411 nan 8.230 nan 0.000 0.433 207 E N -0.596 119.610 120.200 0.010 0.000 2.085 207 E HA -0.258 4.091 4.350 -0.002 0.000 0.194 207 E C 2.060 178.669 176.600 0.015 0.000 0.994 207 E CA 1.653 58.058 56.400 0.009 0.000 0.801 207 E CB -0.178 29.525 29.700 0.006 0.000 0.743 207 E HN 0.674 nan 8.360 nan 0.000 0.453 208 E N 0.239 120.451 120.200 0.020 0.000 2.072 208 E HA -0.188 4.161 4.350 -0.002 0.000 0.191 208 E C 1.986 178.608 176.600 0.036 0.000 0.985 208 E CA 0.968 57.385 56.400 0.028 0.000 0.801 208 E CB -0.069 29.649 29.700 0.030 0.000 0.750 208 E HN 0.106 nan 8.360 nan 0.000 0.452 209 M N 0.621 120.241 119.600 0.034 0.000 2.229 209 M HA -0.112 4.367 4.480 -0.002 0.000 0.264 209 M C 1.976 178.298 176.300 0.038 0.000 1.063 209 M CA 1.141 56.466 55.300 0.041 0.000 1.114 209 M CB 0.003 32.624 32.600 0.036 0.000 1.387 209 M HN -0.075 nan 8.290 nan 0.000 0.420 210 V N 0.042 119.971 119.914 0.025 0.000 2.295 210 V HA -0.234 3.885 4.120 -0.002 0.000 0.246 210 V C 2.379 178.487 176.094 0.023 0.000 1.049 210 V CA 2.161 64.472 62.300 0.018 0.000 1.024 210 V CB -0.827 31.002 31.823 0.009 0.000 0.648 210 V HN 0.478 nan 8.190 nan 0.000 0.447 211 E N 0.146 120.360 120.200 0.023 0.000 2.150 211 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 211 E C 2.010 178.631 176.600 0.036 0.000 0.985 211 E CA 1.154 57.565 56.400 0.018 0.000 0.814 211 E CB -0.301 29.407 29.700 0.014 0.000 0.752 211 E HN 0.567 nan 8.360 nan 0.000 0.466 212 L N -0.160 121.108 121.223 0.074 0.000 2.093 212 L HA -0.054 4.285 4.340 -0.002 0.000 0.208 212 L C 2.745 179.707 176.870 0.153 0.000 1.085 212 L CA 1.270 56.206 54.840 0.161 0.000 0.755 212 L CB -0.389 41.757 42.059 0.146 0.000 0.904 212 L HN 0.102 nan 8.230 nan 0.000 0.435 213 R N 0.822 121.376 120.500 0.091 0.000 2.096 213 R HA -0.213 4.126 4.340 -0.002 0.000 0.235 213 R C 2.346 178.688 176.300 0.069 0.000 1.127 213 R CA 1.631 57.793 56.100 0.102 0.000 0.968 213 R CB -0.041 30.306 30.300 0.078 0.000 0.861 213 R HN 0.225 nan 8.270 nan 0.000 0.440 214 K N 0.722 121.141 120.400 0.031 0.000 2.031 214 K HA -0.172 4.147 4.320 -0.002 0.000 0.205 214 K C 2.101 178.673 176.600 -0.046 0.000 1.049 214 K CA 1.514 57.803 56.287 0.004 0.000 0.939 214 K CB -0.051 32.445 32.500 -0.006 0.000 0.717 214 K HN 0.023 nan 8.250 nan 0.000 0.438 215 K N -0.486 119.856 120.400 -0.096 0.000 2.057 215 K HA -0.131 4.188 4.320 -0.002 0.000 0.207 215 K C 1.671 178.009 176.600 -0.437 0.000 1.049 215 K CA 1.503 57.630 56.287 -0.268 0.000 0.931 215 K CB -0.043 32.246 32.500 -0.351 0.000 0.714 215 K HN 0.108 nan 8.250 nan 0.000 0.440 216 F N -1.297 118.495 119.950 -0.263 0.000 2.530 216 F HA 0.049 4.575 4.527 -0.002 0.000 0.292 216 F C 0.917 176.457 175.800 -0.432 0.000 1.109 216 F CA 0.366 58.093 58.000 -0.455 0.000 1.450 216 F CB 0.400 38.922 39.000 -0.797 0.000 1.114 216 F HN -0.002 nan 8.300 nan 0.000 0.560 217 Y N -1.409 118.991 120.300 0.165 0.000 2.563 217 Y HA 0.358 4.907 4.550 -0.002 0.000 0.250 217 Y C 0.629 176.559 175.900 0.051 0.000 1.126 217 Y CA -1.214 56.955 58.100 0.114 0.000 1.231 217 Y CB -0.186 38.309 38.460 0.058 0.000 1.288 217 Y HN -0.172 nan 8.280 nan 0.000 0.537 218 R N 0.531 121.105 120.500 0.123 0.000 3.627 218 R HA -0.219 4.120 4.340 -0.002 0.000 0.281 218 R C -0.907 175.438 176.300 0.076 0.000 1.140 218 R CA 0.742 56.883 56.100 0.070 0.000 0.761 218 R CB -1.799 28.538 30.300 0.062 0.000 1.181 218 R HN 0.327 nan 8.270 nan 0.000 0.472 219 L N 0.000 121.276 121.223 0.088 0.000 2.949 219 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 219 L CA 0.000 54.864 54.840 0.039 0.000 0.813 219 L CB 0.000 42.071 42.059 0.021 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502