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 3kb6_1_A DATA FIRST_RESID 2 DATA SEQUENCE NVLFTSVPQE DVPFYQEALK DLSLKIYTTD VSKVPENELK KAELISVFVY DATA SEQUENCE DKLTEELLSK XPRLKLIHTR SVGFDHIDLD YCKKKGILVT HIPAYSPESV DATA SEQUENCE AEHTFAXILT LVKRLKRIED RVKKLNFSQD SEILARELNR LTLGVIGTGR DATA SEQUENCE IGSRVAXYGL AFGXKVLCYD VVKREDLKEK GCVYTSLDEL LKESDVISLH DATA SEQUENCE VPYTKETHHX INEERISLXK DGVYLINTAR GKVVDTDALY RAYQRGKFSG DATA SEQUENCE LGLDVFEDEE ILILKKYTEG KATDKNLKIL ELACKDNVII TPHIAYYTDK DATA SEQUENCE SLERIREETV KVVKAFVKGD LEQIKGNFVV GPS 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.579 175.510 0.116 0.000 1.280 2 N CA 0.000 53.103 53.050 0.089 0.000 0.885 2 N CB 0.000 38.535 38.487 0.080 0.000 1.341 3 V N 2.165 122.154 119.914 0.125 0.000 2.459 3 V HA 0.580 4.707 4.120 0.013 0.000 0.295 3 V C -0.674 175.547 176.094 0.211 0.000 1.029 3 V CA -0.680 61.726 62.300 0.177 0.000 0.874 3 V CB 1.658 33.596 31.823 0.192 0.000 0.985 3 V HN 0.489 nan 8.190 nan 0.000 0.438 4 L N 5.326 126.701 121.223 0.252 0.000 2.333 4 L HA 0.660 5.008 4.340 0.013 0.000 0.280 4 L C -1.239 175.858 176.870 0.379 0.000 1.004 4 L CA 0.066 55.077 54.840 0.284 0.000 0.820 4 L CB 1.257 43.425 42.059 0.182 0.000 1.247 4 L HN 0.492 nan 8.230 nan 0.000 0.416 5 F N 3.070 123.072 119.950 0.086 0.000 2.458 5 F HA 0.639 5.173 4.527 0.012 0.000 0.336 5 F C 0.529 176.408 175.800 0.132 0.000 1.114 5 F CA -0.473 57.556 58.000 0.049 0.000 0.987 5 F CB 2.255 41.234 39.000 -0.035 0.000 1.130 5 F HN 0.608 nan 8.300 nan 0.000 0.458 6 T N -1.447 113.211 114.554 0.172 0.000 2.930 6 T HA 0.405 4.762 4.350 0.013 0.000 0.290 6 T C 0.130 174.920 174.700 0.149 0.000 1.052 6 T CA -0.838 61.368 62.100 0.176 0.000 1.017 6 T CB 1.555 70.473 68.868 0.083 0.000 1.137 6 T HN 0.565 nan 8.240 nan 0.000 0.511 7 S N -0.667 115.129 115.700 0.160 0.000 3.581 7 S HA -0.112 4.366 4.470 0.013 0.000 0.354 7 S C 0.205 174.886 174.600 0.136 0.000 1.059 7 S CA 0.424 58.715 58.200 0.152 0.000 1.060 7 S CB -2.039 61.270 63.200 0.183 0.000 0.908 7 S HN 0.888 nan 8.310 nan 0.000 0.475 8 V N 3.314 123.326 119.914 0.163 0.000 2.432 8 V HA 0.292 4.420 4.120 0.013 0.000 0.271 8 V C -1.316 174.859 176.094 0.136 0.000 1.046 8 V CA -1.779 60.628 62.300 0.178 0.000 0.945 8 V CB 0.685 32.668 31.823 0.268 0.000 0.992 8 V HN 0.176 nan 8.190 nan 0.000 0.471 9 P HA -0.010 nan 4.420 nan 0.000 0.268 9 P C 0.410 177.761 177.300 0.085 0.000 1.208 9 P CA 0.017 63.162 63.100 0.076 0.000 0.777 9 P CB 0.893 32.627 31.700 0.056 0.000 0.875 10 Q N 2.272 122.110 119.800 0.062 0.000 2.112 10 Q HA -0.241 4.107 4.340 0.013 0.000 0.206 10 Q C 1.446 177.477 176.000 0.051 0.000 0.987 10 Q CA 2.264 58.099 55.803 0.053 0.000 0.858 10 Q CB -0.581 28.178 28.738 0.035 0.000 0.905 10 Q HN 0.472 nan 8.270 nan 0.000 0.420 11 E N -0.119 120.105 120.200 0.041 0.000 2.285 11 E HA -0.076 4.282 4.350 0.013 0.000 0.194 11 E C 1.179 177.795 176.600 0.027 0.000 0.997 11 E CA 1.060 57.474 56.400 0.024 0.000 0.845 11 E CB -0.042 29.661 29.700 0.005 0.000 0.782 11 E HN 0.385 nan 8.360 nan 0.000 0.491 12 D N -0.131 120.301 120.400 0.054 0.000 2.317 12 D HA -0.028 4.620 4.640 0.013 0.000 0.211 12 D C 1.706 178.110 176.300 0.173 0.000 0.966 12 D CA 0.236 54.281 54.000 0.074 0.000 0.876 12 D CB 0.176 41.080 40.800 0.173 0.000 0.927 12 D HN 0.029 nan 8.370 nan 0.000 0.519 13 V N 2.380 122.383 119.914 0.148 0.000 2.231 13 V HA -0.202 3.926 4.120 0.013 0.000 0.248 13 V C -0.523 175.622 176.094 0.085 0.000 1.054 13 V CA 1.955 64.332 62.300 0.130 0.000 1.015 13 V CB -1.522 30.342 31.823 0.069 0.000 0.638 13 V HN 0.220 nan 8.190 nan 0.000 0.444 14 P HA -0.199 nan 4.420 nan 0.000 0.217 14 P C 1.793 179.089 177.300 -0.005 0.000 1.150 14 P CA 1.575 64.684 63.100 0.015 0.000 0.832 14 P CB -0.226 31.483 31.700 0.014 0.000 0.787 15 F N 0.025 119.900 119.950 -0.125 0.000 2.120 15 F HA -0.248 4.286 4.527 0.013 0.000 0.300 15 F C 2.142 177.806 175.800 -0.226 0.000 1.095 15 F CA 1.681 59.553 58.000 -0.213 0.000 1.249 15 F CB -0.859 37.935 39.000 -0.343 0.000 0.995 15 F HN -0.218 nan 8.300 nan 0.000 0.480 16 Y N 0.645 120.928 120.300 -0.028 0.000 2.337 16 Y HA -0.112 4.445 4.550 0.013 0.000 0.293 16 Y C 2.518 178.239 175.900 -0.298 0.000 1.123 16 Y CA 1.293 59.270 58.100 -0.206 0.000 1.201 16 Y CB -1.018 37.323 38.460 -0.199 0.000 1.011 16 Y HN 0.200 nan 8.280 nan 0.000 0.545 17 Q N -0.250 119.501 119.800 -0.082 0.000 2.050 17 Q HA -0.242 4.106 4.340 0.013 0.000 0.202 17 Q C 2.074 177.989 176.000 -0.142 0.000 0.980 17 Q CA 1.828 57.567 55.803 -0.107 0.000 0.840 17 Q CB -0.139 28.555 28.738 -0.073 0.000 0.898 17 Q HN 0.339 nan 8.270 nan 0.000 0.424 18 E N 0.670 120.756 120.200 -0.189 0.000 2.047 18 E HA -0.121 4.237 4.350 0.013 0.000 0.191 18 E C 1.763 178.210 176.600 -0.255 0.000 0.987 18 E CA 1.332 57.609 56.400 -0.205 0.000 0.799 18 E CB -0.213 29.359 29.700 -0.214 0.000 0.752 18 E HN 0.330 nan 8.360 nan 0.000 0.449 19 A N -0.003 122.566 122.820 -0.418 0.000 2.015 19 A HA -0.004 4.324 4.320 0.013 0.000 0.219 19 A C 1.507 178.984 177.584 -0.178 0.000 1.163 19 A CA 0.984 52.792 52.037 -0.382 0.000 0.646 19 A CB -0.178 18.429 19.000 -0.654 0.000 0.806 19 A HN 0.295 nan 8.150 nan 0.000 0.448 20 L N -0.215 120.920 121.223 -0.147 0.000 3.154 20 L HA 0.145 4.492 4.340 0.013 0.000 0.266 20 L C 1.419 178.241 176.870 -0.079 0.000 1.300 20 L CA -0.099 54.689 54.840 -0.087 0.000 1.028 20 L CB 0.260 42.260 42.059 -0.098 0.000 1.412 20 L HN 0.475 nan 8.230 nan 0.000 0.564 21 K N -1.543 118.808 120.400 -0.081 0.000 2.147 21 K HA -0.136 4.192 4.320 0.013 0.000 0.205 21 K C 0.658 177.233 176.600 -0.042 0.000 1.049 21 K CA 1.360 57.608 56.287 -0.065 0.000 0.936 21 K CB -0.012 32.449 32.500 -0.066 0.000 0.722 21 K HN 0.145 nan 8.250 nan 0.000 0.446 22 D N 1.315 121.695 120.400 -0.033 0.000 2.263 22 D HA -0.016 4.632 4.640 0.013 0.000 0.208 22 D C 0.893 177.187 176.300 -0.010 0.000 0.971 22 D CA 0.789 54.777 54.000 -0.019 0.000 0.867 22 D CB -0.096 40.697 40.800 -0.013 0.000 0.929 22 D HN 0.249 nan 8.370 nan 0.000 0.492 23 L N -0.150 121.066 121.223 -0.011 0.000 2.416 23 L HA 0.267 4.615 4.340 0.013 0.000 0.262 23 L C 0.745 177.615 176.870 -0.000 0.000 1.093 23 L CA -0.737 54.106 54.840 0.005 0.000 0.801 23 L CB 1.160 43.230 42.059 0.017 0.000 1.191 23 L HN -0.237 nan 8.230 nan 0.000 0.459 24 S N 2.136 117.846 115.700 0.017 0.000 2.411 24 S HA 0.413 4.891 4.470 0.013 0.000 0.304 24 S C -0.749 173.866 174.600 0.025 0.000 1.098 24 S CA -0.577 57.634 58.200 0.018 0.000 1.068 24 S CB -0.157 63.060 63.200 0.029 0.000 1.032 24 S HN 0.369 nan 8.310 nan 0.000 0.511 25 L N 5.886 127.109 121.223 0.001 0.000 2.349 25 L HA 0.650 4.998 4.340 0.013 0.000 0.278 25 L C -0.907 175.959 176.870 -0.008 0.000 0.996 25 L CA -0.232 54.600 54.840 -0.012 0.000 0.825 25 L CB 1.483 43.488 42.059 -0.090 0.000 1.243 25 L HN 0.440 nan 8.230 nan 0.000 0.412 26 K N 6.289 126.716 120.400 0.046 0.000 2.274 26 K HA 0.578 4.906 4.320 0.013 0.000 0.262 26 K C -1.162 175.481 176.600 0.072 0.000 0.961 26 K CA -0.441 55.869 56.287 0.038 0.000 0.833 26 K CB 1.716 34.297 32.500 0.135 0.000 1.102 26 K HN 0.650 nan 8.250 nan 0.000 0.436 27 I N 3.445 123.976 120.570 -0.066 0.000 2.433 27 I HA 0.328 4.506 4.170 0.013 0.000 0.292 27 I C -0.921 175.108 176.117 -0.146 0.000 1.001 27 I CA -1.055 60.257 61.300 0.019 0.000 1.119 27 I CB 1.153 39.153 38.000 0.001 0.000 1.289 27 I HN 0.402 nan 8.210 nan 0.000 0.438 28 Y N 2.522 122.888 120.300 0.110 0.000 2.376 28 Y HA 0.205 4.763 4.550 0.013 0.000 0.340 28 Y C 1.415 177.369 175.900 0.091 0.000 0.965 28 Y CA -0.743 57.408 58.100 0.084 0.000 1.078 28 Y CB 2.167 40.670 38.460 0.071 0.000 1.193 28 Y HN 0.666 nan 8.280 nan 0.000 0.452 29 T N -2.531 112.137 114.554 0.190 0.000 2.951 29 T HA -0.056 4.302 4.350 0.013 0.000 0.268 29 T C 0.975 175.762 174.700 0.145 0.000 1.073 29 T CA 0.865 63.051 62.100 0.144 0.000 1.134 29 T CB -0.100 68.823 68.868 0.091 0.000 0.884 29 T HN 0.569 nan 8.240 nan 0.000 0.479 30 T N 2.562 117.224 114.554 0.181 0.000 2.788 30 T HA 0.238 4.596 4.350 0.013 0.000 0.287 30 T C -0.097 174.667 174.700 0.107 0.000 1.007 30 T CA -0.746 61.430 62.100 0.127 0.000 1.005 30 T CB 0.369 69.312 68.868 0.126 0.000 1.012 30 T HN 0.562 nan 8.240 nan 0.000 0.530 31 D N 1.448 121.882 120.400 0.055 0.000 2.383 31 D HA 0.026 4.674 4.640 0.013 0.000 0.248 31 D C 1.454 177.741 176.300 -0.022 0.000 1.170 31 D CA -0.616 53.407 54.000 0.039 0.000 0.977 31 D CB 1.169 41.996 40.800 0.045 0.000 1.120 31 D HN 0.321 nan 8.370 nan 0.000 0.481 32 V N 1.619 121.519 119.914 -0.025 0.000 2.594 32 V HA -0.239 3.888 4.120 0.013 0.000 0.253 32 V C 2.386 178.426 176.094 -0.089 0.000 1.069 32 V CA 2.742 64.998 62.300 -0.073 0.000 1.082 32 V CB -0.839 30.961 31.823 -0.039 0.000 0.680 32 V HN 0.738 nan 8.190 nan 0.000 0.469 33 S N -0.990 114.677 115.700 -0.056 0.000 2.515 33 S HA -0.068 4.410 4.470 0.013 0.000 0.231 33 S C 1.617 176.179 174.600 -0.064 0.000 0.987 33 S CA 0.892 59.061 58.200 -0.053 0.000 0.936 33 S CB -0.339 62.843 63.200 -0.032 0.000 0.766 33 S HN 0.736 nan 8.310 nan 0.000 0.528 34 K N 0.880 121.230 120.400 -0.082 0.000 2.373 34 K HA 0.307 4.635 4.320 0.013 0.000 0.202 34 K C -0.561 175.944 176.600 -0.158 0.000 1.025 34 K CA -0.111 56.128 56.287 -0.080 0.000 1.115 34 K CB 0.877 33.354 32.500 -0.038 0.000 0.858 34 K HN 0.228 nan 8.250 nan 0.000 0.525 35 V N 4.696 124.451 119.914 -0.264 0.000 2.530 35 V HA 0.106 4.233 4.120 0.013 0.000 0.282 35 V C -1.947 174.021 176.094 -0.209 0.000 1.048 35 V CA -1.726 60.304 62.300 -0.450 0.000 0.997 35 V CB 0.704 32.206 31.823 -0.535 0.000 0.987 35 V HN 0.149 nan 8.190 nan 0.000 0.477 36 P HA 0.089 nan 4.420 nan 0.000 0.271 36 P C 0.623 177.903 177.300 -0.033 0.000 1.216 36 P CA -0.110 62.966 63.100 -0.039 0.000 0.776 36 P CB 0.946 32.658 31.700 0.021 0.000 0.881 37 E N 2.767 122.955 120.200 -0.020 0.000 2.171 37 E HA -0.269 4.089 4.350 0.013 0.000 0.197 37 E C 1.619 178.221 176.600 0.004 0.000 0.997 37 E CA 1.531 57.924 56.400 -0.012 0.000 0.810 37 E CB -0.150 29.546 29.700 -0.007 0.000 0.738 37 E HN 0.483 nan 8.360 nan 0.000 0.467 38 N N 0.068 118.777 118.700 0.016 0.000 2.309 38 N HA -0.190 4.558 4.740 0.013 0.000 0.182 38 N C 1.174 176.707 175.510 0.039 0.000 1.018 38 N CA 0.995 54.062 53.050 0.028 0.000 0.876 38 N CB -0.062 38.444 38.487 0.032 0.000 0.972 38 N HN 0.206 nan 8.380 nan 0.000 0.434 39 E N 1.059 121.285 120.200 0.044 0.000 2.122 39 E HA 0.078 4.436 4.350 0.013 0.000 0.190 39 E C 2.351 178.975 176.600 0.040 0.000 0.977 39 E CA 0.123 56.562 56.400 0.065 0.000 0.820 39 E CB -0.148 29.621 29.700 0.115 0.000 0.770 39 E HN 0.416 nan 8.360 nan 0.000 0.462 40 L N 1.027 122.253 121.223 0.005 0.000 2.042 40 L HA -0.184 4.164 4.340 0.013 0.000 0.210 40 L C 2.471 179.352 176.870 0.019 0.000 1.076 40 L CA 1.285 56.125 54.840 0.000 0.000 0.749 40 L CB -0.412 41.634 42.059 -0.022 0.000 0.893 40 L HN 0.045 nan 8.230 nan 0.000 0.432 41 K N 0.250 120.663 120.400 0.022 0.000 2.147 41 K HA -0.182 4.146 4.320 0.013 0.000 0.205 41 K C 2.096 178.718 176.600 0.037 0.000 1.049 41 K CA 1.309 57.612 56.287 0.028 0.000 0.936 41 K CB -0.040 32.475 32.500 0.025 0.000 0.722 41 K HN 0.324 nan 8.250 nan 0.000 0.446 42 K N 0.506 120.932 120.400 0.044 0.000 2.186 42 K HA 0.071 4.398 4.320 0.013 0.000 0.202 42 K C 0.643 177.280 176.600 0.062 0.000 1.052 42 K CA 0.164 56.482 56.287 0.052 0.000 0.965 42 K CB 0.165 32.699 32.500 0.057 0.000 0.746 42 K HN 0.033 nan 8.250 nan 0.000 0.457 43 A N 2.087 124.945 122.820 0.065 0.000 2.545 43 A HA -0.074 4.254 4.320 0.013 0.000 0.253 43 A C 0.420 178.049 177.584 0.075 0.000 1.074 43 A CA 0.308 52.390 52.037 0.075 0.000 0.760 43 A CB 0.026 19.066 19.000 0.067 0.000 1.005 43 A HN 0.303 nan 8.150 nan 0.000 0.506 44 E N 1.665 121.922 120.200 0.095 0.000 2.251 44 E HA 0.190 4.548 4.350 0.013 0.000 0.194 44 E C 0.049 176.712 176.600 0.105 0.000 0.964 44 E CA 0.242 56.711 56.400 0.115 0.000 0.868 44 E CB 0.348 30.138 29.700 0.151 0.000 0.828 44 E HN 0.647 nan 8.360 nan 0.000 0.481 45 L N 1.509 122.788 121.223 0.094 0.000 2.406 45 L HA 0.500 4.848 4.340 0.013 0.000 0.272 45 L C -1.435 175.460 176.870 0.042 0.000 0.980 45 L CA -0.630 54.227 54.840 0.030 0.000 0.831 45 L CB 1.869 43.966 42.059 0.063 0.000 1.253 45 L HN -0.022 nan 8.230 nan 0.000 0.406 46 I N 3.338 123.901 120.570 -0.012 0.000 2.412 46 I HA 0.435 4.613 4.170 0.013 0.000 0.296 46 I C -0.571 175.465 176.117 -0.135 0.000 0.987 46 I CA -0.118 61.164 61.300 -0.030 0.000 1.180 46 I CB 2.011 39.998 38.000 -0.020 0.000 1.340 46 I HN 0.618 nan 8.210 nan 0.000 0.455 47 S N 6.755 122.264 115.700 -0.319 0.000 2.478 47 S HA 0.702 5.180 4.470 0.013 0.000 0.312 47 S C -0.609 173.782 174.600 -0.349 0.000 1.094 47 S CA -0.552 57.340 58.200 -0.514 0.000 1.081 47 S CB 0.977 63.355 63.200 -1.370 0.000 1.007 47 S HN 0.513 nan 8.310 nan 0.000 0.475 48 V N 3.289 123.098 119.914 -0.176 0.000 3.145 48 V HA 0.835 4.963 4.120 0.013 0.000 0.311 48 V C -0.700 175.431 176.094 0.062 0.000 1.238 48 V CA -0.854 61.428 62.300 -0.030 0.000 1.066 48 V CB 1.300 33.143 31.823 0.033 0.000 1.144 48 V HN 0.837 nan 8.190 nan 0.000 0.465 49 F N -0.805 119.079 119.950 -0.111 0.000 2.835 49 F HA 0.631 5.164 4.527 0.011 0.000 0.373 49 F C 1.127 176.660 175.800 -0.444 0.000 1.209 49 F CA -0.228 57.639 58.000 -0.223 0.000 1.082 49 F CB 2.108 41.001 39.000 -0.179 0.000 1.472 49 F HN 0.480 nan 8.300 nan 0.000 0.519 50 V N -0.527 118.443 119.914 -1.574 0.000 3.217 50 V HA -0.103 4.025 4.120 0.013 0.000 0.264 50 V C 0.462 175.801 176.094 -1.260 0.000 1.135 50 V CA 1.269 62.478 62.300 -1.818 0.000 1.142 50 V CB -1.352 29.363 31.823 -1.846 0.000 0.754 50 V HN 0.740 nan 8.190 nan 0.000 0.484 51 Y N 0.334 120.364 120.300 -0.450 0.000 2.457 51 Y HA 0.399 4.959 4.550 0.017 0.000 0.263 51 Y C 0.780 176.624 175.900 -0.094 0.000 1.164 51 Y CA -1.204 56.769 58.100 -0.212 0.000 1.274 51 Y CB -0.111 38.272 38.460 -0.128 0.000 1.097 51 Y HN 0.306 nan 8.280 nan 0.000 0.523 52 D N 1.966 122.381 120.400 0.025 0.000 2.365 52 D HA 0.085 4.733 4.640 0.013 0.000 0.237 52 D C -0.321 176.042 176.300 0.105 0.000 1.190 52 D CA -0.072 53.972 54.000 0.074 0.000 0.867 52 D CB 0.853 41.700 40.800 0.079 0.000 1.050 52 D HN 0.196 nan 8.370 nan 0.000 0.491 53 K N 2.707 123.141 120.400 0.058 0.000 2.262 53 K HA 0.221 4.548 4.320 0.013 0.000 0.288 53 K C 0.273 176.872 176.600 -0.001 0.000 1.090 53 K CA -0.213 56.099 56.287 0.042 0.000 0.918 53 K CB 0.818 33.330 32.500 0.020 0.000 1.139 53 K HN 0.265 nan 8.250 nan 0.000 0.462 54 L N 4.597 125.807 121.223 -0.021 0.000 2.466 54 L HA 0.074 4.422 4.340 0.013 0.000 0.248 54 L C 0.771 177.585 176.870 -0.093 0.000 1.240 54 L CA -0.505 54.296 54.840 -0.065 0.000 1.180 54 L CB -0.739 41.271 42.059 -0.082 0.000 1.413 54 L HN 0.649 nan 8.230 nan 0.000 0.406 55 T N -3.933 110.559 114.554 -0.102 0.000 2.828 55 T HA 0.060 4.418 4.350 0.013 0.000 0.290 55 T C 1.108 175.649 174.700 -0.266 0.000 1.019 55 T CA -0.610 61.408 62.100 -0.137 0.000 1.031 55 T CB 1.884 70.690 68.868 -0.103 0.000 1.001 55 T HN 0.540 nan 8.240 nan 0.000 0.531 56 E N 0.531 120.517 120.200 -0.357 0.000 2.097 56 E HA -0.277 4.081 4.350 0.013 0.000 0.196 56 E C 1.644 177.977 176.600 -0.445 0.000 1.000 56 E CA 1.762 57.755 56.400 -0.678 0.000 0.804 56 E CB -0.115 29.313 29.700 -0.454 0.000 0.740 56 E HN 0.780 nan 8.360 nan 0.000 0.454 57 E N 0.592 120.651 120.200 -0.235 0.000 2.058 57 E HA -0.189 4.169 4.350 0.013 0.000 0.194 57 E C 1.993 178.512 176.600 -0.134 0.000 0.997 57 E CA 1.179 57.492 56.400 -0.145 0.000 0.801 57 E CB -0.339 29.305 29.700 -0.092 0.000 0.746 57 E HN 0.295 nan 8.360 nan 0.000 0.450 58 L N -0.015 121.126 121.223 -0.136 0.000 2.056 58 L HA -0.068 4.280 4.340 0.013 0.000 0.207 58 L C 1.955 178.760 176.870 -0.109 0.000 1.078 58 L CA 1.337 56.115 54.840 -0.103 0.000 0.749 58 L CB -0.117 41.892 42.059 -0.083 0.000 0.901 58 L HN 0.129 nan 8.230 nan 0.000 0.433 59 L N -1.146 119.971 121.223 -0.178 0.000 2.201 59 L HA -0.143 4.205 4.340 0.013 0.000 0.212 59 L C 2.432 179.280 176.870 -0.036 0.000 1.105 59 L CA 0.880 55.649 54.840 -0.119 0.000 0.775 59 L CB -0.567 41.393 42.059 -0.164 0.000 0.913 59 L HN 0.222 nan 8.230 nan 0.000 0.440 60 S N -0.492 115.146 115.700 -0.103 0.000 2.419 60 S HA -0.106 4.372 4.470 0.013 0.000 0.235 60 S C 0.992 175.607 174.600 0.024 0.000 1.019 60 S CA 1.097 59.309 58.200 0.020 0.000 0.982 60 S CB -0.142 63.049 63.200 -0.016 0.000 0.789 60 S HN 0.399 nan 8.310 nan 0.000 0.490 64 R N 0.018 120.547 120.500 0.048 0.000 2.334 64 R HA 0.273 4.621 4.340 0.013 0.000 0.216 64 R C 0.473 176.811 176.300 0.064 0.000 0.905 64 R CA -0.392 55.740 56.100 0.054 0.000 1.064 64 R CB 0.168 30.500 30.300 0.054 0.000 1.046 64 R HN 0.040 nan 8.270 nan 0.000 0.508 65 L N 1.959 123.217 121.223 0.059 0.000 2.584 65 L HA -0.069 4.279 4.340 0.013 0.000 0.272 65 L C 0.714 177.617 176.870 0.055 0.000 1.195 65 L CA 0.949 55.822 54.840 0.054 0.000 0.920 65 L CB 0.579 42.666 42.059 0.046 0.000 1.173 65 L HN -0.103 nan 8.230 nan 0.000 0.489 66 K N 4.689 125.127 120.400 0.064 0.000 2.350 66 K HA 0.320 4.648 4.320 0.013 0.000 0.196 66 K C -0.317 176.255 176.600 -0.046 0.000 1.084 66 K CA 0.271 56.608 56.287 0.083 0.000 0.967 66 K CB 0.377 33.040 32.500 0.271 0.000 0.950 66 K HN 0.557 nan 8.250 nan 0.000 0.512 67 L N 0.881 121.994 121.223 -0.183 0.000 2.464 67 L HA 0.482 4.830 4.340 0.013 0.000 0.266 67 L C -1.605 175.161 176.870 -0.173 0.000 0.965 67 L CA -0.589 54.072 54.840 -0.298 0.000 0.833 67 L CB 1.838 43.414 42.059 -0.804 0.000 1.296 67 L HN -0.111 nan 8.230 nan 0.000 0.405 68 I N 3.672 124.180 120.570 -0.103 0.000 2.362 68 I HA 0.306 4.484 4.170 0.013 0.000 0.289 68 I C -0.998 175.097 176.117 -0.036 0.000 0.994 68 I CA -0.550 60.707 61.300 -0.071 0.000 1.158 68 I CB 1.389 39.349 38.000 -0.067 0.000 1.315 68 I HN 0.580 nan 8.210 nan 0.000 0.451 69 H N 4.484 123.468 119.070 -0.144 0.000 2.511 69 H HA 0.369 4.933 4.556 0.014 0.000 0.328 69 H C -0.660 174.619 175.328 -0.082 0.000 1.044 69 H CA -0.204 55.773 56.048 -0.119 0.000 1.212 69 H CB 1.426 31.094 29.762 -0.156 0.000 1.428 69 H HN 0.484 nan 8.280 nan 0.000 0.483 70 T N 4.642 118.896 114.554 -0.499 0.000 2.795 70 T HA 0.291 4.649 4.350 0.013 0.000 0.282 70 T C 0.255 174.678 174.700 -0.461 0.000 0.980 70 T CA -0.868 61.065 62.100 -0.278 0.000 1.012 70 T CB 0.282 69.180 68.868 0.049 0.000 0.936 70 T HN 0.753 nan 8.240 nan 0.000 0.457 71 R N 3.610 123.987 120.500 -0.205 0.000 4.680 71 R HA 0.336 4.684 4.340 0.013 0.000 0.222 71 R C -0.041 176.302 176.300 0.073 0.000 1.803 71 R CA -0.362 55.695 56.100 -0.072 0.000 1.560 71 R CB -0.362 29.943 30.300 0.008 0.000 1.412 71 R HN 0.688 nan 8.270 nan 0.000 0.815 72 S N -2.787 112.955 115.700 0.070 0.000 2.611 72 S HA 0.209 4.686 4.470 0.013 0.000 0.268 72 S C 0.530 175.280 174.600 0.249 0.000 1.156 72 S CA -1.026 57.264 58.200 0.149 0.000 0.817 72 S CB 1.334 64.492 63.200 -0.070 0.000 1.122 72 S HN -0.097 nan 8.310 nan 0.000 0.466 73 V N 0.873 120.956 119.914 0.281 0.000 2.407 73 V HA 0.225 4.353 4.120 0.013 0.000 0.245 73 V C 1.734 178.009 176.094 0.302 0.000 1.041 73 V CA 1.734 64.172 62.300 0.229 0.000 1.040 73 V CB -1.110 30.770 31.823 0.096 0.000 0.671 73 V HN 1.045 nan 8.190 nan 0.000 0.455 74 G N -0.456 108.399 108.800 0.092 0.000 2.503 74 G HA2 0.378 4.346 3.960 0.013 0.000 0.257 74 G HA3 0.378 4.346 3.960 0.013 0.000 0.257 74 G C -0.174 174.781 174.900 0.091 0.000 1.214 74 G CA -0.117 44.932 45.100 -0.085 0.000 0.839 74 G HN 0.518 nan 8.290 nan 0.000 0.559 75 F N -1.050 118.966 119.950 0.110 0.000 2.901 75 F HA 0.241 4.776 4.527 0.013 0.000 0.329 75 F C 1.127 176.894 175.800 -0.056 0.000 1.185 75 F CA -0.463 57.524 58.000 -0.022 0.000 1.114 75 F CB 0.380 39.303 39.000 -0.128 0.000 1.199 75 F HN 0.404 nan 8.300 nan 0.000 0.513 76 D N 0.711 121.111 120.400 -0.000 0.000 2.371 76 D HA -0.215 4.432 4.640 0.013 0.000 0.221 76 D C 1.305 177.683 176.300 0.130 0.000 0.986 76 D CA 1.020 55.070 54.000 0.083 0.000 0.899 76 D CB -0.777 40.110 40.800 0.144 0.000 0.902 76 D HN 0.616 nan 8.370 nan 0.000 0.530 77 H N 0.282 119.336 119.070 -0.026 0.000 2.547 77 H HA 0.278 4.841 4.556 0.013 0.000 0.266 77 H C 0.501 175.819 175.328 -0.017 0.000 0.988 77 H CA -0.276 55.742 56.048 -0.050 0.000 1.147 77 H CB -0.198 29.482 29.762 -0.136 0.000 1.365 77 H HN 0.159 nan 8.280 nan 0.000 0.589 78 I N 1.808 122.227 120.570 -0.251 0.000 2.433 78 I HA 0.056 4.234 4.170 0.013 0.000 0.292 78 I C -0.094 175.988 176.117 -0.058 0.000 1.001 78 I CA -0.927 60.255 61.300 -0.197 0.000 1.119 78 I CB 2.166 40.004 38.000 -0.271 0.000 1.289 78 I HN -0.109 nan 8.210 nan 0.000 0.438 79 D N 6.864 127.242 120.400 -0.037 0.000 2.455 79 D HA 0.131 4.779 4.640 0.013 0.000 0.234 79 D C 1.038 177.365 176.300 0.045 0.000 1.224 79 D CA 0.175 54.181 54.000 0.010 0.000 0.999 79 D CB 0.636 41.433 40.800 -0.004 0.000 1.072 79 D HN 0.472 nan 8.370 nan 0.000 0.514 80 L N 2.114 123.350 121.223 0.022 0.000 2.083 80 L HA -0.147 4.201 4.340 0.013 0.000 0.209 80 L C 1.919 178.797 176.870 0.012 0.000 1.083 80 L CA 0.963 55.800 54.840 -0.004 0.000 0.752 80 L CB -0.235 41.802 42.059 -0.036 0.000 0.899 80 L HN 0.318 nan 8.230 nan 0.000 0.433 81 D N -0.599 119.821 120.400 0.032 0.000 2.117 81 D HA -0.272 4.376 4.640 0.013 0.000 0.197 81 D C 2.095 178.422 176.300 0.044 0.000 0.987 81 D CA 1.126 55.141 54.000 0.025 0.000 0.829 81 D CB -0.057 40.760 40.800 0.028 0.000 0.961 81 D HN 0.285 nan 8.370 nan 0.000 0.460 82 Y N 0.441 120.721 120.300 -0.033 0.000 2.145 82 Y HA -0.243 4.317 4.550 0.016 0.000 0.286 82 Y C 2.356 178.235 175.900 -0.035 0.000 1.145 82 Y CA 1.648 59.729 58.100 -0.031 0.000 1.148 82 Y CB -0.551 37.892 38.460 -0.029 0.000 0.981 82 Y HN 0.134 nan 8.280 nan 0.000 0.507 83 C N 0.726 120.077 119.300 0.084 0.000 2.413 83 C HA -0.207 4.261 4.460 0.013 0.000 0.276 83 C C 2.624 177.559 174.990 -0.091 0.000 1.248 83 C CA 1.606 60.618 59.018 -0.009 0.000 1.742 83 C CB -1.071 26.678 27.740 0.014 0.000 2.017 83 C HN 0.541 nan 8.230 nan 0.000 0.481 84 K N 0.691 121.043 120.400 -0.079 0.000 2.063 84 K HA -0.135 4.193 4.320 0.013 0.000 0.208 84 K C 2.193 178.725 176.600 -0.113 0.000 1.048 84 K CA 1.209 57.443 56.287 -0.088 0.000 0.928 84 K CB -0.081 32.378 32.500 -0.070 0.000 0.713 84 K HN 0.462 nan 8.250 nan 0.000 0.442 85 K N 0.706 121.017 120.400 -0.148 0.000 2.103 85 K HA -0.080 4.248 4.320 0.013 0.000 0.204 85 K C 1.685 178.153 176.600 -0.220 0.000 1.052 85 K CA 1.033 57.218 56.287 -0.170 0.000 0.945 85 K CB 0.038 32.435 32.500 -0.171 0.000 0.722 85 K HN -0.084 nan 8.250 nan 0.000 0.443 86 K N -0.013 120.196 120.400 -0.318 0.000 2.444 86 K HA 0.072 4.400 4.320 0.013 0.000 0.193 86 K C 0.513 177.026 176.600 -0.146 0.000 1.024 86 K CA 0.418 56.540 56.287 -0.275 0.000 1.077 86 K CB 0.096 32.349 32.500 -0.412 0.000 0.833 86 K HN 0.362 nan 8.250 nan 0.000 0.517 87 G N 1.264 109.994 108.800 -0.116 0.000 2.225 87 G HA2 -0.279 3.689 3.960 0.013 0.000 0.267 87 G HA3 -0.279 3.689 3.960 0.013 0.000 0.267 87 G C -0.070 174.802 174.900 -0.045 0.000 1.024 87 G CA 0.170 45.227 45.100 -0.072 0.000 0.784 87 G HN 0.291 nan 8.290 nan 0.000 0.507 88 I N 0.506 121.046 120.570 -0.050 0.000 2.342 88 I HA 0.337 4.515 4.170 0.013 0.000 0.291 88 I C 1.140 177.243 176.117 -0.024 0.000 1.010 88 I CA -0.810 60.478 61.300 -0.020 0.000 1.308 88 I CB 0.997 38.998 38.000 0.002 0.000 1.400 88 I HN -0.024 nan 8.210 nan 0.000 0.488 89 L N 6.758 127.976 121.223 -0.009 0.000 2.397 89 L HA 0.370 4.718 4.340 0.013 0.000 0.271 89 L C -0.387 176.499 176.870 0.026 0.000 1.148 89 L CA -0.447 54.410 54.840 0.028 0.000 0.825 89 L CB 0.939 43.064 42.059 0.110 0.000 1.117 89 L HN 0.320 nan 8.230 nan 0.000 0.456 90 V N 1.112 121.063 119.914 0.063 0.000 2.531 90 V HA 0.490 4.618 4.120 0.013 0.000 0.301 90 V C 0.080 176.207 176.094 0.055 0.000 1.034 90 V CA -0.610 61.691 62.300 0.001 0.000 0.865 90 V CB 1.940 33.704 31.823 -0.099 0.000 0.995 90 V HN 0.913 nan 8.190 nan 0.000 0.424 91 T N 0.875 115.447 114.554 0.029 0.000 2.942 91 T HA 0.876 5.234 4.350 0.013 0.000 0.289 91 T C -0.556 174.235 174.700 0.152 0.000 1.044 91 T CA -0.622 61.512 62.100 0.056 0.000 1.023 91 T CB 2.074 70.955 68.868 0.022 0.000 1.123 91 T HN 1.033 nan 8.240 nan 0.000 0.512 92 H N -1.172 117.913 119.070 0.024 0.000 3.015 92 H HA 0.719 5.283 4.556 0.013 0.000 0.282 92 H C -1.406 173.999 175.328 0.128 0.000 1.508 92 H CA -1.704 54.354 56.048 0.016 0.000 1.209 92 H CB 1.357 31.187 29.762 0.114 0.000 1.869 92 H HN 0.532 nan 8.280 nan 0.000 0.591 93 I N 1.922 122.444 120.570 -0.080 0.000 2.502 93 I HA 0.209 4.387 4.170 0.013 0.000 0.276 93 I C -2.030 173.957 176.117 -0.216 0.000 1.057 93 I CA -2.090 59.186 61.300 -0.040 0.000 1.163 93 I CB 1.934 40.067 38.000 0.221 0.000 1.288 93 I HN 0.489 nan 8.210 nan 0.000 0.479 94 P HA -0.044 nan 4.420 nan 0.000 0.223 94 P C 0.639 177.835 177.300 -0.172 0.000 1.151 94 P CA 0.817 63.699 63.100 -0.362 0.000 0.787 94 P CB 0.639 32.208 31.700 -0.217 0.000 0.788 95 A N -1.036 121.705 122.820 -0.132 0.000 3.165 95 A HA 0.300 4.628 4.320 0.013 0.000 0.212 95 A C 0.726 178.249 177.584 -0.102 0.000 0.935 95 A CA -0.536 51.410 52.037 -0.151 0.000 1.100 95 A CB -1.108 17.852 19.000 -0.067 0.000 1.260 95 A HN 0.056 nan 8.150 nan 0.000 0.532 96 Y N -2.099 118.220 120.300 0.031 0.000 2.274 96 Y HA 0.305 4.863 4.550 0.013 0.000 0.290 96 Y C 0.854 176.791 175.900 0.062 0.000 1.145 96 Y CA 0.906 59.037 58.100 0.051 0.000 1.203 96 Y CB -0.015 38.489 38.460 0.073 0.000 0.984 96 Y HN 0.492 nan 8.280 nan 0.000 0.533 97 S N 0.288 115.826 115.700 -0.271 0.000 2.862 97 S HA 0.245 4.723 4.470 0.013 0.000 0.148 97 S C -2.444 172.074 174.600 -0.136 0.000 0.829 97 S CA -0.929 57.236 58.200 -0.058 0.000 0.991 97 S CB 0.104 63.409 63.200 0.175 0.000 1.607 97 S HN -0.014 nan 8.310 nan 0.000 0.474 98 P HA -0.073 nan 4.420 nan 0.000 0.218 98 P C 1.068 178.382 177.300 0.023 0.000 1.148 98 P CA 1.205 64.260 63.100 -0.075 0.000 0.822 98 P CB 0.190 31.848 31.700 -0.071 0.000 0.784 99 E N 0.150 120.383 120.200 0.056 0.000 2.110 99 E HA -0.165 4.193 4.350 0.013 0.000 0.193 99 E C 2.251 178.954 176.600 0.171 0.000 0.988 99 E CA 1.801 58.282 56.400 0.135 0.000 0.804 99 E CB -0.903 28.872 29.700 0.126 0.000 0.745 99 E HN 0.365 nan 8.360 nan 0.000 0.458 100 S N 0.096 115.887 115.700 0.151 0.000 2.359 100 S HA -0.199 4.279 4.470 0.013 0.000 0.223 100 S C 2.172 176.908 174.600 0.226 0.000 1.039 100 S CA 1.534 59.843 58.200 0.182 0.000 1.042 100 S CB -0.791 62.533 63.200 0.207 0.000 0.915 100 S HN 0.118 nan 8.310 nan 0.000 0.439 101 V N 2.415 122.463 119.914 0.223 0.000 2.453 101 V HA 0.035 4.163 4.120 0.013 0.000 0.247 101 V C 3.089 179.360 176.094 0.295 0.000 1.048 101 V CA 1.347 63.802 62.300 0.260 0.000 1.049 101 V CB -1.469 30.491 31.823 0.228 0.000 0.672 101 V HN 0.676 nan 8.190 nan 0.000 0.457 102 A N -0.118 122.855 122.820 0.254 0.000 1.898 102 A HA -0.194 4.134 4.320 0.013 0.000 0.216 102 A C 2.187 180.053 177.584 0.471 0.000 1.181 102 A CA 1.642 53.870 52.037 0.317 0.000 0.620 102 A CB -0.394 18.735 19.000 0.216 0.000 0.819 102 A HN 0.585 nan 8.150 nan 0.000 0.442 103 E N -1.277 119.145 120.200 0.369 0.000 2.077 103 E HA -0.214 4.144 4.350 0.013 0.000 0.193 103 E C 2.039 178.773 176.600 0.223 0.000 0.989 103 E CA 1.061 57.587 56.400 0.210 0.000 0.800 103 E CB -0.352 29.420 29.700 0.120 0.000 0.746 103 E HN 0.780 nan 8.360 nan 0.000 0.452 104 H N 0.532 119.700 119.070 0.165 0.000 2.353 104 H HA -0.088 4.476 4.556 0.013 0.000 0.300 104 H C 1.847 177.256 175.328 0.134 0.000 1.090 104 H CA 1.756 57.886 56.048 0.135 0.000 1.327 104 H CB 0.257 30.103 29.762 0.141 0.000 1.383 104 H HN 0.091 nan 8.280 nan 0.000 0.508 105 T N 0.443 115.146 114.554 0.249 0.000 2.720 105 T HA -0.164 4.194 4.350 0.013 0.000 0.268 105 T C 1.806 176.506 174.700 0.000 0.000 1.037 105 T CA 1.422 63.620 62.100 0.164 0.000 1.144 105 T CB -0.519 68.544 68.868 0.325 0.000 0.864 105 T HN 0.198 nan 8.240 nan 0.000 0.444 106 F N 1.640 121.603 119.950 0.022 0.000 2.259 106 F HA 0.287 4.822 4.527 0.013 0.000 0.298 106 F C 1.801 177.511 175.800 -0.151 0.000 1.088 106 F CA -0.018 57.939 58.000 -0.072 0.000 1.358 106 F CB -0.590 38.366 39.000 -0.073 0.000 1.040 106 F HN 0.095 nan 8.300 nan 0.000 0.505 110 L N 1.229 122.265 121.223 -0.312 0.000 2.083 110 L HA -0.137 4.211 4.340 0.013 0.000 0.209 110 L C 2.372 179.145 176.870 -0.162 0.000 1.083 110 L CA 2.004 56.707 54.840 -0.229 0.000 0.752 110 L CB -0.556 41.404 42.059 -0.166 0.000 0.899 110 L HN 0.311 nan 8.230 nan 0.000 0.433 111 T N 0.129 114.599 114.554 -0.139 0.000 2.746 111 T HA -0.162 4.196 4.350 0.013 0.000 0.267 111 T C 1.908 176.565 174.700 -0.073 0.000 1.039 111 T CA 1.299 63.344 62.100 -0.091 0.000 1.142 111 T CB -0.175 68.643 68.868 -0.083 0.000 0.866 111 T HN 0.187 nan 8.240 nan 0.000 0.444 112 L N 1.165 122.334 121.223 -0.091 0.000 2.044 112 L HA -0.040 4.308 4.340 0.013 0.000 0.205 112 L C 2.846 179.700 176.870 -0.027 0.000 1.075 112 L CA 0.993 55.824 54.840 -0.016 0.000 0.747 112 L CB -0.832 41.253 42.059 0.043 0.000 0.903 112 L HN 0.231 nan 8.230 nan 0.000 0.435 113 V N -2.984 116.791 119.914 -0.232 0.000 2.515 113 V HA -0.110 4.018 4.120 0.013 0.000 0.250 113 V C 2.030 178.076 176.094 -0.079 0.000 1.058 113 V CA 1.274 63.426 62.300 -0.247 0.000 1.064 113 V CB -0.575 30.995 31.823 -0.423 0.000 0.675 113 V HN 0.288 nan 8.190 nan 0.000 0.461 114 K N 0.415 120.770 120.400 -0.076 0.000 2.444 114 K HA 0.245 4.573 4.320 0.013 0.000 0.193 114 K C 0.778 177.368 176.600 -0.018 0.000 1.024 114 K CA 0.061 56.324 56.287 -0.039 0.000 1.077 114 K CB -0.396 32.077 32.500 -0.045 0.000 0.833 114 K HN 0.646 nan 8.250 nan 0.000 0.517 115 R N 0.486 120.984 120.500 -0.003 0.000 3.422 115 R HA -0.175 4.173 4.340 0.013 0.000 0.267 115 R C 0.788 177.081 176.300 -0.011 0.000 1.074 115 R CA 0.214 56.319 56.100 0.009 0.000 0.718 115 R CB -2.474 27.836 30.300 0.017 0.000 1.157 115 R HN 0.162 nan 8.270 nan 0.000 0.440 116 L N -0.043 121.167 121.223 -0.021 0.000 2.141 116 L HA -0.162 4.186 4.340 0.013 0.000 0.209 116 L C 2.623 179.475 176.870 -0.030 0.000 1.094 116 L CA 1.686 56.508 54.840 -0.030 0.000 0.763 116 L CB -0.340 41.699 42.059 -0.032 0.000 0.908 116 L HN 0.308 nan 8.230 nan 0.000 0.437 117 K N 0.530 120.918 120.400 -0.021 0.000 2.062 117 K HA -0.195 4.133 4.320 0.013 0.000 0.205 117 K C 2.348 178.935 176.600 -0.022 0.000 1.051 117 K CA 1.029 57.304 56.287 -0.019 0.000 0.941 117 K CB 0.052 32.545 32.500 -0.011 0.000 0.719 117 K HN 0.089 nan 8.250 nan 0.000 0.440 118 R N 0.744 121.234 120.500 -0.017 0.000 2.075 118 R HA -0.084 4.264 4.340 0.013 0.000 0.232 118 R C 2.175 178.450 176.300 -0.041 0.000 1.126 118 R CA 1.467 57.555 56.100 -0.020 0.000 0.963 118 R CB -0.277 30.018 30.300 -0.009 0.000 0.858 118 R HN 0.198 nan 8.270 nan 0.000 0.435 119 I N 1.032 121.572 120.570 -0.050 0.000 2.163 119 I HA -0.302 3.876 4.170 0.013 0.000 0.243 119 I C 2.628 178.680 176.117 -0.110 0.000 1.085 119 I CA 1.815 63.065 61.300 -0.084 0.000 1.347 119 I CB -0.447 37.504 38.000 -0.082 0.000 1.044 119 I HN 0.414 nan 8.210 nan 0.000 0.408 120 E N 1.058 121.210 120.200 -0.081 0.000 2.118 120 E HA -0.278 4.080 4.350 0.013 0.000 0.195 120 E C 1.610 178.169 176.600 -0.069 0.000 0.992 120 E CA 1.693 58.046 56.400 -0.078 0.000 0.804 120 E CB 0.014 29.685 29.700 -0.048 0.000 0.741 120 E HN 0.428 nan 8.360 nan 0.000 0.458 121 D N 0.297 120.666 120.400 -0.052 0.000 2.117 121 D HA -0.144 4.503 4.640 0.013 0.000 0.197 121 D C 2.113 178.384 176.300 -0.048 0.000 0.987 121 D CA 1.004 54.981 54.000 -0.039 0.000 0.829 121 D CB -0.206 40.578 40.800 -0.026 0.000 0.961 121 D HN 0.202 nan 8.370 nan 0.000 0.460 122 R N 0.296 120.753 120.500 -0.070 0.000 2.070 122 R HA -0.062 4.286 4.340 0.013 0.000 0.233 122 R C 2.479 178.705 176.300 -0.124 0.000 1.137 122 R CA 0.709 56.761 56.100 -0.081 0.000 0.945 122 R CB -0.595 29.650 30.300 -0.092 0.000 0.845 122 R HN 0.042 nan 8.270 nan 0.000 0.430 123 V N 1.704 121.480 119.914 -0.230 0.000 2.287 123 V HA -0.301 3.827 4.120 0.013 0.000 0.248 123 V C 2.006 178.053 176.094 -0.078 0.000 1.053 123 V CA 1.846 63.935 62.300 -0.352 0.000 1.027 123 V CB -0.424 31.118 31.823 -0.469 0.000 0.646 123 V HN 0.327 nan 8.190 nan 0.000 0.447 124 K N -0.085 120.291 120.400 -0.041 0.000 2.218 124 K HA -0.190 4.138 4.320 0.013 0.000 0.205 124 K C 1.662 178.283 176.600 0.035 0.000 1.046 124 K CA 1.273 57.567 56.287 0.012 0.000 0.933 124 K CB -0.178 32.321 32.500 -0.001 0.000 0.728 124 K HN 0.433 nan 8.250 nan 0.000 0.454 125 K N 0.521 120.938 120.400 0.027 0.000 2.469 125 K HA 0.092 4.420 4.320 0.013 0.000 0.201 125 K C -0.346 176.305 176.600 0.084 0.000 1.028 125 K CA -0.104 56.209 56.287 0.043 0.000 1.170 125 K CB 0.296 32.810 32.500 0.023 0.000 0.874 125 K HN -0.050 nan 8.250 nan 0.000 0.507 126 L N 0.684 121.998 121.223 0.152 0.000 3.839 126 L HA -0.256 4.092 4.340 0.013 0.000 0.416 126 L C -0.454 176.593 176.870 0.295 0.000 1.195 126 L CA 0.587 55.594 54.840 0.278 0.000 0.946 126 L CB -1.862 40.289 42.059 0.153 0.000 1.891 126 L HN 0.322 nan 8.230 nan 0.000 0.963 127 N N -0.186 118.623 118.700 0.181 0.000 2.558 127 N HA 0.287 5.035 4.740 0.013 0.000 0.233 127 N C 0.305 175.870 175.510 0.092 0.000 1.038 127 N CA -0.193 52.935 53.050 0.130 0.000 0.934 127 N CB 0.077 38.587 38.487 0.039 0.000 1.175 127 N HN 0.206 nan 8.380 nan 0.000 0.512 128 F N 0.721 120.673 119.950 0.004 0.000 2.668 128 F HA 0.171 4.706 4.527 0.013 0.000 0.297 128 F C 1.402 177.204 175.800 0.004 0.000 1.124 128 F CA -0.633 57.369 58.000 0.004 0.000 1.353 128 F CB 0.169 39.171 39.000 0.004 0.000 0.992 128 F HN 0.325 nan 8.300 nan 0.000 0.524 129 S N -0.004 115.768 115.700 0.120 0.000 2.624 129 S HA 0.391 4.869 4.470 0.013 0.000 0.263 129 S C -0.335 174.287 174.600 0.037 0.000 1.287 129 S CA -0.661 57.583 58.200 0.074 0.000 0.990 129 S CB 1.006 64.238 63.200 0.052 0.000 0.950 129 S HN 0.340 nan 8.310 nan 0.000 0.561 130 Q N 1.112 120.931 119.800 0.031 0.000 2.330 130 Q HA 0.592 4.939 4.340 0.013 0.000 0.269 130 Q C -1.460 174.548 176.000 0.013 0.000 1.022 130 Q CA -0.639 55.174 55.803 0.018 0.000 0.796 130 Q CB 1.695 30.446 28.738 0.022 0.000 1.271 130 Q HN 0.894 nan 8.270 nan 0.000 0.450 131 D N -0.842 119.562 120.400 0.007 0.000 2.768 131 D HA 0.105 4.753 4.640 0.013 0.000 0.327 131 D C 0.325 176.627 176.300 0.002 0.000 1.302 131 D CA -0.546 53.457 54.000 0.005 0.000 0.897 131 D CB 0.221 41.024 40.800 0.005 0.000 1.420 131 D HN 0.290 nan 8.370 nan 0.000 0.494 132 S N -0.981 114.720 115.700 0.001 0.000 2.447 132 S HA -0.178 4.300 4.470 0.013 0.000 0.233 132 S C 1.246 175.846 174.600 -0.001 0.000 1.006 132 S CA 1.020 59.221 58.200 0.001 0.000 0.957 132 S CB -0.647 62.552 63.200 -0.001 0.000 0.773 132 S HN 0.532 nan 8.310 nan 0.000 0.507 133 E N 1.164 121.362 120.200 -0.003 0.000 2.204 133 E HA -0.064 4.294 4.350 0.013 0.000 0.195 133 E C 1.560 178.158 176.600 -0.003 0.000 0.990 133 E CA 1.397 57.794 56.400 -0.005 0.000 0.821 133 E CB -0.311 29.385 29.700 -0.008 0.000 0.750 133 E HN 0.941 nan 8.360 nan 0.000 0.477 134 I N -1.549 119.019 120.570 -0.004 0.000 3.927 134 I HA 0.212 4.390 4.170 0.013 0.000 0.332 134 I C 0.053 176.172 176.117 0.003 0.000 1.485 134 I CA -0.740 60.558 61.300 -0.004 0.000 1.131 134 I CB 0.336 38.326 38.000 -0.016 0.000 1.092 134 I HN -0.123 nan 8.210 nan 0.000 0.410 135 L N 3.049 124.276 121.223 0.007 0.000 2.500 135 L HA 0.501 4.849 4.340 0.013 0.000 0.272 135 L C 0.715 177.596 176.870 0.019 0.000 1.149 135 L CA 0.224 55.071 54.840 0.012 0.000 0.897 135 L CB 0.268 42.334 42.059 0.011 0.000 1.178 135 L HN 0.364 nan 8.230 nan 0.000 0.473 136 A N 6.374 129.205 122.820 0.017 0.000 2.272 136 A HA 0.690 5.018 4.320 0.013 0.000 0.275 136 A C 0.309 177.908 177.584 0.025 0.000 1.096 136 A CA -0.436 51.613 52.037 0.019 0.000 0.822 136 A CB 0.469 19.472 19.000 0.005 0.000 1.088 136 A HN 0.816 nan 8.150 nan 0.000 0.495 137 R N -0.303 120.211 120.500 0.024 0.000 2.782 137 R HA 0.508 4.856 4.340 0.013 0.000 0.258 137 R C -0.832 175.468 176.300 0.000 0.000 1.055 137 R CA -0.605 55.508 56.100 0.022 0.000 1.065 137 R CB 1.152 31.480 30.300 0.047 0.000 1.172 137 R HN 0.794 nan 8.270 nan 0.000 0.510 138 E N 1.128 121.335 120.200 0.012 0.000 2.179 138 E HA 0.141 4.499 4.350 0.013 0.000 0.275 138 E C 0.694 177.305 176.600 0.018 0.000 0.945 138 E CA -0.319 56.094 56.400 0.021 0.000 0.792 138 E CB 1.713 31.438 29.700 0.041 0.000 1.125 138 E HN 0.403 nan 8.360 nan 0.000 0.397 139 L N 2.423 123.659 121.223 0.021 0.000 2.079 139 L HA -0.252 4.096 4.340 0.013 0.000 0.210 139 L C 1.896 178.819 176.870 0.089 0.000 1.081 139 L CA 1.619 56.477 54.840 0.030 0.000 0.752 139 L CB -0.668 41.412 42.059 0.036 0.000 0.896 139 L HN 0.590 nan 8.230 nan 0.000 0.433 140 N N 0.083 118.852 118.700 0.113 0.000 2.520 140 N HA -0.183 4.565 4.740 0.013 0.000 0.185 140 N C 1.578 177.129 175.510 0.069 0.000 1.068 140 N CA 0.804 53.915 53.050 0.103 0.000 0.911 140 N CB -0.192 38.352 38.487 0.094 0.000 0.961 140 N HN 0.266 nan 8.380 nan 0.000 0.446 141 R N -0.397 120.137 120.500 0.056 0.000 2.362 141 R HA 0.328 4.676 4.340 0.013 0.000 0.227 141 R C -0.219 176.108 176.300 0.044 0.000 0.905 141 R CA -0.095 56.032 56.100 0.045 0.000 1.067 141 R CB 0.280 30.604 30.300 0.039 0.000 1.078 141 R HN 0.242 nan 8.270 nan 0.000 0.516 142 L N 0.114 121.365 121.223 0.046 0.000 2.322 142 L HA 0.406 4.754 4.340 0.013 0.000 0.269 142 L C -0.004 176.895 176.870 0.049 0.000 1.012 142 L CA -0.801 54.065 54.840 0.043 0.000 0.815 142 L CB 2.080 44.152 42.059 0.022 0.000 1.295 142 L HN -0.160 nan 8.230 nan 0.000 0.438 143 T N 2.711 117.294 114.554 0.048 0.000 2.744 143 T HA 0.414 4.771 4.350 0.013 0.000 0.291 143 T C -0.474 174.254 174.700 0.046 0.000 0.957 143 T CA -0.301 61.828 62.100 0.047 0.000 1.002 143 T CB 1.151 70.044 68.868 0.042 0.000 0.919 143 T HN 0.188 nan 8.240 nan 0.000 0.468 144 L N 3.802 125.055 121.223 0.051 0.000 2.275 144 L HA 0.719 5.067 4.340 0.013 0.000 0.288 144 L C 0.332 177.230 176.870 0.046 0.000 1.046 144 L CA -0.049 54.820 54.840 0.049 0.000 0.805 144 L CB 0.769 42.877 42.059 0.081 0.000 1.193 144 L HN 0.698 nan 8.230 nan 0.000 0.426 145 G N 5.210 114.038 108.800 0.047 0.000 2.468 145 G HA2 0.550 4.518 3.960 0.013 0.000 0.315 145 G HA3 0.550 4.518 3.960 0.013 0.000 0.315 145 G C -1.277 173.663 174.900 0.067 0.000 1.203 145 G CA -0.388 44.740 45.100 0.047 0.000 0.962 145 G HN 0.492 nan 8.290 nan 0.000 0.476 146 V N 4.401 124.355 119.914 0.068 0.000 2.350 146 V HA 0.342 4.470 4.120 0.013 0.000 0.276 146 V C 0.141 176.319 176.094 0.141 0.000 1.028 146 V CA -0.570 61.800 62.300 0.117 0.000 0.860 146 V CB 1.196 33.067 31.823 0.080 0.000 0.990 146 V HN 0.625 nan 8.190 nan 0.000 0.453 147 I N 4.834 125.513 120.570 0.181 0.000 2.306 147 I HA 0.649 4.827 4.170 0.013 0.000 0.288 147 I C 0.795 177.048 176.117 0.227 0.000 1.036 147 I CA -0.001 61.430 61.300 0.219 0.000 1.221 147 I CB 1.005 39.096 38.000 0.152 0.000 1.385 147 I HN 0.892 nan 8.210 nan 0.000 0.472 148 G N 3.523 112.455 108.800 0.219 0.000 3.439 148 G HA2 -0.139 3.828 3.960 0.013 0.000 0.686 148 G HA3 -0.139 3.828 3.960 0.013 0.000 0.686 148 G C -0.061 174.927 174.900 0.147 0.000 1.075 148 G CA -0.316 44.890 45.100 0.178 0.000 0.926 148 G HN 0.738 nan 8.290 nan 0.000 0.485 149 T N 0.799 115.423 114.554 0.117 0.000 3.316 149 T HA 0.660 5.018 4.350 0.013 0.000 0.253 149 T C 1.323 176.062 174.700 0.064 0.000 0.995 149 T CA 0.739 62.887 62.100 0.080 0.000 1.031 149 T CB 0.912 69.852 68.868 0.121 0.000 1.125 149 T HN 1.562 nan 8.240 nan 0.000 0.539 150 G N 1.480 110.311 108.800 0.051 0.000 2.666 150 G HA2 0.295 4.263 3.960 0.013 0.000 0.207 150 G HA3 0.295 4.263 3.960 0.013 0.000 0.207 150 G C 1.031 175.933 174.900 0.003 0.000 1.481 150 G CA -0.877 44.246 45.100 0.038 0.000 1.071 150 G HN 0.382 nan 8.290 nan 0.000 0.572 151 R N -1.029 119.472 120.500 0.001 0.000 2.073 151 R HA -0.034 4.314 4.340 0.013 0.000 0.234 151 R C 2.550 178.815 176.300 -0.059 0.000 1.134 151 R CA 1.350 57.434 56.100 -0.027 0.000 0.952 151 R CB -0.408 29.875 30.300 -0.028 0.000 0.850 151 R HN 0.436 nan 8.270 nan 0.000 0.433 152 I N -0.443 120.096 120.570 -0.052 0.000 2.235 152 I HA -0.090 4.088 4.170 0.013 0.000 0.241 152 I C 2.589 178.560 176.117 -0.243 0.000 1.085 152 I CA 1.306 62.548 61.300 -0.097 0.000 1.378 152 I CB -0.605 37.392 38.000 -0.005 0.000 1.076 152 I HN 0.264 nan 8.210 nan 0.000 0.415 153 G N 0.565 109.219 108.800 -0.243 0.000 2.432 153 G HA2 -0.271 3.697 3.960 0.013 0.000 0.219 153 G HA3 -0.271 3.697 3.960 0.013 0.000 0.219 153 G C 1.815 176.602 174.900 -0.188 0.000 1.135 153 G CA 1.144 46.052 45.100 -0.321 0.000 0.767 153 G HN 0.500 nan 8.290 nan 0.000 0.550 154 S N 0.613 116.240 115.700 -0.123 0.000 2.383 154 S HA -0.049 4.429 4.470 0.013 0.000 0.227 154 S C 2.250 176.736 174.600 -0.189 0.000 1.026 154 S CA 0.990 59.128 58.200 -0.103 0.000 0.981 154 S CB -0.322 62.846 63.200 -0.053 0.000 0.818 154 S HN 0.451 nan 8.310 nan 0.000 0.472 155 R N 0.694 121.038 120.500 -0.260 0.000 2.081 155 R HA 0.014 4.362 4.340 0.013 0.000 0.235 155 R C 2.362 178.258 176.300 -0.673 0.000 1.131 155 R CA 1.437 57.245 56.100 -0.487 0.000 0.960 155 R CB -0.917 29.136 30.300 -0.412 0.000 0.856 155 R HN 0.347 nan 8.270 nan 0.000 0.436 156 V N 1.717 121.423 119.914 -0.346 0.000 2.332 156 V HA -0.208 3.920 4.120 0.013 0.000 0.248 156 V C 1.611 177.720 176.094 0.025 0.000 1.055 156 V CA 1.487 63.754 62.300 -0.056 0.000 1.038 156 V CB -0.792 31.002 31.823 -0.047 0.000 0.651 156 V HN 0.392 nan 8.190 nan 0.000 0.450 160 G N 1.718 110.607 108.800 0.148 0.000 2.491 160 G HA2 -0.247 3.721 3.960 0.013 0.000 0.218 160 G HA3 -0.247 3.721 3.960 0.013 0.000 0.218 160 G C 1.602 176.642 174.900 0.234 0.000 1.180 160 G CA 1.747 47.060 45.100 0.355 0.000 0.774 160 G HN 0.291 nan 8.290 nan 0.000 0.562 161 L N 0.689 121.986 121.223 0.123 0.000 2.042 161 L HA -0.124 4.224 4.340 0.013 0.000 0.210 161 L C 3.445 180.345 176.870 0.052 0.000 1.076 161 L CA 1.132 56.016 54.840 0.074 0.000 0.749 161 L CB -0.491 41.586 42.059 0.030 0.000 0.893 161 L HN 0.329 nan 8.230 nan 0.000 0.432 162 A N -0.484 122.349 122.820 0.021 0.000 1.978 162 A HA -0.196 4.132 4.320 0.013 0.000 0.220 162 A C 1.860 179.329 177.584 -0.191 0.000 1.170 162 A CA 1.479 53.458 52.037 -0.098 0.000 0.636 162 A CB -0.721 18.187 19.000 -0.154 0.000 0.810 162 A HN 0.381 nan 8.150 nan 0.000 0.448 163 F N -0.381 119.568 119.950 -0.002 0.000 2.797 163 F HA 0.369 4.904 4.527 0.014 0.000 0.302 163 F C 1.619 177.443 175.800 0.040 0.000 1.130 163 F CA 0.634 58.652 58.000 0.029 0.000 1.387 163 F CB -0.240 38.813 39.000 0.089 0.000 1.107 163 F HN 0.470 nan 8.300 nan 0.000 0.577 167 V N 6.000 125.935 119.914 0.036 0.000 2.357 167 V HA 0.521 4.649 4.120 0.013 0.000 0.284 167 V C -0.254 175.830 176.094 -0.016 0.000 1.018 167 V CA -0.727 61.586 62.300 0.021 0.000 0.841 167 V CB 1.023 32.859 31.823 0.021 0.000 0.991 167 V HN 0.627 nan 8.190 nan 0.000 0.437 168 L N 4.282 125.496 121.223 -0.014 0.000 2.334 168 L HA 0.696 5.044 4.340 0.013 0.000 0.275 168 L C -0.454 176.365 176.870 -0.085 0.000 1.036 168 L CA -0.292 54.525 54.840 -0.038 0.000 0.807 168 L CB 1.643 43.707 42.059 0.009 0.000 1.231 168 L HN 0.550 nan 8.230 nan 0.000 0.438 169 C N 1.218 120.403 119.300 -0.191 0.000 2.712 169 C HA 0.549 5.017 4.460 0.013 0.000 0.308 169 C C -0.791 174.175 174.990 -0.041 0.000 1.201 169 C CA -0.879 57.963 59.018 -0.293 0.000 1.554 169 C CB 1.570 28.733 27.740 -0.963 0.000 2.117 169 C HN 0.675 nan 8.230 nan 0.000 0.480 170 Y N 2.305 122.593 120.300 -0.021 0.000 2.346 170 Y HA 0.650 5.208 4.550 0.013 0.000 0.332 170 Y C -0.687 175.322 175.900 0.181 0.000 0.985 170 Y CA 0.015 58.188 58.100 0.121 0.000 1.112 170 Y CB 0.809 39.318 38.460 0.081 0.000 1.170 170 Y HN 0.792 nan 8.280 nan 0.000 0.447 171 D N 3.481 123.682 120.400 -0.331 0.000 2.663 171 D HA 0.116 4.764 4.640 0.013 0.000 0.233 171 D C 0.366 176.470 176.300 -0.327 0.000 1.240 171 D CA -0.193 53.671 54.000 -0.227 0.000 0.774 171 D CB 2.265 43.132 40.800 0.111 0.000 1.443 171 D HN 0.506 nan 8.370 nan 0.000 0.441 172 V N 0.098 119.867 119.914 -0.242 0.000 2.759 172 V HA 0.105 4.233 4.120 0.013 0.000 0.256 172 V C 0.720 176.727 176.094 -0.146 0.000 1.080 172 V CA 0.820 63.016 62.300 -0.175 0.000 1.101 172 V CB -0.331 31.434 31.823 -0.097 0.000 0.698 172 V HN 0.290 nan 8.190 nan 0.000 0.477 173 V N 2.214 122.054 119.914 -0.123 0.000 2.333 173 V HA 0.353 4.480 4.120 0.013 0.000 0.274 173 V C 0.100 176.040 176.094 -0.257 0.000 1.028 173 V CA -0.678 61.540 62.300 -0.136 0.000 0.851 173 V CB 0.917 32.702 31.823 -0.063 0.000 1.000 173 V HN 0.430 nan 8.190 nan 0.000 0.456 174 K N 5.688 125.830 120.400 -0.431 0.000 2.263 174 K HA 0.449 4.777 4.320 0.013 0.000 0.282 174 K C -0.123 176.163 176.600 -0.522 0.000 1.089 174 K CA -0.444 55.280 56.287 -0.938 0.000 0.907 174 K CB 1.097 33.066 32.500 -0.886 0.000 1.148 174 K HN 0.551 nan 8.250 nan 0.000 0.470 175 R N 2.485 122.801 120.500 -0.306 0.000 2.316 175 R HA 0.003 4.351 4.340 0.013 0.000 0.314 175 R C 0.512 176.831 176.300 0.032 0.000 1.069 175 R CA -0.272 55.817 56.100 -0.019 0.000 0.959 175 R CB 0.540 30.911 30.300 0.118 0.000 0.987 175 R HN 0.559 nan 8.270 nan 0.000 0.446 176 E N 1.810 122.008 120.200 -0.004 0.000 2.085 176 E HA -0.256 4.102 4.350 0.013 0.000 0.194 176 E C 1.371 177.993 176.600 0.037 0.000 0.994 176 E CA 1.982 58.390 56.400 0.013 0.000 0.801 176 E CB -0.026 29.673 29.700 -0.002 0.000 0.743 176 E HN 0.687 nan 8.360 nan 0.000 0.453 177 D N 0.728 121.148 120.400 0.033 0.000 2.117 177 D HA -0.194 4.454 4.640 0.013 0.000 0.197 177 D C 1.900 178.224 176.300 0.041 0.000 0.987 177 D CA 1.058 55.075 54.000 0.028 0.000 0.829 177 D CB -0.659 40.150 40.800 0.016 0.000 0.961 177 D HN 0.243 nan 8.370 nan 0.000 0.460 178 L N -0.255 121.010 121.223 0.071 0.000 2.093 178 L HA -0.089 4.258 4.340 0.013 0.000 0.208 178 L C 2.645 179.570 176.870 0.091 0.000 1.085 178 L CA 1.221 56.108 54.840 0.078 0.000 0.755 178 L CB -0.370 41.757 42.059 0.113 0.000 0.904 178 L HN -0.008 nan 8.230 nan 0.000 0.435 179 K N 0.006 120.487 120.400 0.135 0.000 2.057 179 K HA -0.223 4.105 4.320 0.013 0.000 0.206 179 K C 2.049 178.688 176.600 0.065 0.000 1.050 179 K CA 1.358 57.716 56.287 0.118 0.000 0.935 179 K CB -0.095 32.480 32.500 0.124 0.000 0.715 179 K HN 0.255 nan 8.250 nan 0.000 0.439 180 E N 0.946 121.175 120.200 0.048 0.000 2.153 180 E HA -0.188 4.170 4.350 0.013 0.000 0.194 180 E C 1.233 177.848 176.600 0.025 0.000 0.988 180 E CA 1.051 57.470 56.400 0.031 0.000 0.811 180 E CB 0.295 30.009 29.700 0.023 0.000 0.746 180 E HN 0.028 nan 8.360 nan 0.000 0.466 181 K N -1.015 119.400 120.400 0.025 0.000 2.459 181 K HA 0.048 4.376 4.320 0.013 0.000 0.193 181 K C 1.195 177.806 176.600 0.018 0.000 1.030 181 K CA 0.869 57.166 56.287 0.016 0.000 1.026 181 K CB 0.991 33.496 32.500 0.008 0.000 0.809 181 K HN 0.348 nan 8.250 nan 0.000 0.504 182 G N 0.444 109.260 108.800 0.026 0.000 2.296 182 G HA2 -0.207 3.761 3.960 0.013 0.000 0.188 182 G HA3 -0.207 3.761 3.960 0.013 0.000 0.188 182 G C 0.308 175.223 174.900 0.024 0.000 1.000 182 G CA -0.249 44.867 45.100 0.026 0.000 0.672 182 G HN 0.229 nan 8.290 nan 0.000 0.483 183 C N 1.138 120.449 119.300 0.017 0.000 2.652 183 C HA 0.623 5.091 4.460 0.013 0.000 0.412 183 C C 0.932 175.925 174.990 0.005 0.000 1.294 183 C CA -0.395 58.611 59.018 -0.019 0.000 2.127 183 C CB 1.022 28.713 27.740 -0.081 0.000 2.691 183 C HN 0.366 nan 8.230 nan 0.000 0.615 184 V N 2.922 122.820 119.914 -0.027 0.000 2.444 184 V HA 0.288 4.416 4.120 0.013 0.000 0.294 184 V C -0.732 175.362 176.094 0.000 0.000 1.022 184 V CA -0.471 61.851 62.300 0.037 0.000 0.850 184 V CB 0.788 32.636 31.823 0.042 0.000 0.992 184 V HN 0.775 nan 8.190 nan 0.000 0.426 185 Y N 2.615 122.940 120.300 0.042 0.000 2.304 185 Y HA 0.559 5.117 4.550 0.013 0.000 0.328 185 Y C 0.929 176.869 175.900 0.066 0.000 1.123 185 Y CA 0.457 58.587 58.100 0.050 0.000 1.218 185 Y CB 1.754 40.225 38.460 0.020 0.000 1.207 185 Y HN 0.595 nan 8.280 nan 0.000 0.495 186 T N 1.347 116.042 114.554 0.235 0.000 2.865 186 T HA 0.322 4.680 4.350 0.013 0.000 0.294 186 T C -0.679 174.177 174.700 0.260 0.000 1.119 186 T CA -1.001 61.210 62.100 0.186 0.000 1.007 186 T CB 1.073 70.015 68.868 0.123 0.000 1.225 186 T HN 0.635 nan 8.240 nan 0.000 0.515 187 S N 0.957 116.772 115.700 0.193 0.000 2.584 187 S HA 0.179 4.657 4.470 0.013 0.000 0.270 187 S C 1.392 176.065 174.600 0.122 0.000 1.346 187 S CA -0.558 57.765 58.200 0.205 0.000 1.018 187 S CB 0.270 63.537 63.200 0.112 0.000 0.899 187 S HN 0.567 nan 8.310 nan 0.000 0.542 188 L N 1.098 122.272 121.223 -0.082 0.000 2.012 188 L HA -0.066 4.282 4.340 0.013 0.000 0.210 188 L C 1.820 178.593 176.870 -0.160 0.000 1.073 188 L CA 2.122 56.718 54.840 -0.407 0.000 0.748 188 L CB -1.229 40.418 42.059 -0.687 0.000 0.891 188 L HN 0.794 nan 8.230 nan 0.000 0.431 189 D N -0.602 119.750 120.400 -0.082 0.000 2.123 189 D HA -0.234 4.414 4.640 0.013 0.000 0.196 189 D C 2.128 178.419 176.300 -0.016 0.000 0.992 189 D CA 1.470 55.446 54.000 -0.040 0.000 0.833 189 D CB -0.008 40.782 40.800 -0.017 0.000 0.954 189 D HN 0.557 nan 8.370 nan 0.000 0.455 190 E N 0.009 120.213 120.200 0.006 0.000 2.072 190 E HA -0.130 4.228 4.350 0.013 0.000 0.191 190 E C 2.207 178.818 176.600 0.018 0.000 0.985 190 E CA 0.357 56.770 56.400 0.021 0.000 0.801 190 E CB -0.118 29.607 29.700 0.042 0.000 0.750 190 E HN 0.227 nan 8.360 nan 0.000 0.452 191 L N 0.586 121.818 121.223 0.016 0.000 2.046 191 L HA -0.179 4.169 4.340 0.013 0.000 0.208 191 L C 2.263 179.135 176.870 0.004 0.000 1.077 191 L CA 1.112 55.962 54.840 0.017 0.000 0.747 191 L CB -0.116 41.958 42.059 0.024 0.000 0.896 191 L HN 0.231 nan 8.230 nan 0.000 0.432 192 L N -0.392 120.821 121.223 -0.018 0.000 2.083 192 L HA -0.225 4.122 4.340 0.013 0.000 0.209 192 L C 2.543 179.412 176.870 -0.001 0.000 1.083 192 L CA 1.437 56.270 54.840 -0.012 0.000 0.752 192 L CB -0.440 41.602 42.059 -0.028 0.000 0.899 192 L HN 0.207 nan 8.230 nan 0.000 0.433 193 K N -0.634 119.765 120.400 -0.002 0.000 2.167 193 K HA -0.064 4.264 4.320 0.013 0.000 0.203 193 K C 1.756 178.361 176.600 0.007 0.000 1.052 193 K CA 0.708 56.995 56.287 -0.001 0.000 0.956 193 K CB 0.197 32.696 32.500 -0.001 0.000 0.735 193 K HN 0.153 nan 8.250 nan 0.000 0.451 194 E N 0.183 120.392 120.200 0.015 0.000 2.476 194 E HA 0.108 4.466 4.350 0.013 0.000 0.199 194 E C -0.119 176.498 176.600 0.028 0.000 1.021 194 E CA 0.164 56.577 56.400 0.020 0.000 0.907 194 E CB 0.834 30.548 29.700 0.023 0.000 0.974 194 E HN 0.003 nan 8.360 nan 0.000 0.489 195 S N 1.519 117.238 115.700 0.032 0.000 2.562 195 S HA 0.137 4.615 4.470 0.013 0.000 0.275 195 S C 0.631 175.266 174.600 0.059 0.000 1.281 195 S CA -0.506 57.720 58.200 0.044 0.000 1.045 195 S CB 1.282 64.509 63.200 0.045 0.000 0.962 195 S HN 0.073 nan 8.310 nan 0.000 0.503 196 D N 0.756 121.201 120.400 0.075 0.000 2.324 196 D HA 0.088 4.736 4.640 0.013 0.000 0.212 196 D C -0.009 176.402 176.300 0.185 0.000 0.984 196 D CA 0.822 54.895 54.000 0.121 0.000 0.885 196 D CB 0.395 41.266 40.800 0.119 0.000 0.996 196 D HN 0.229 nan 8.370 nan 0.000 0.505 197 V N 2.205 122.184 119.914 0.108 0.000 2.444 197 V HA 0.377 4.505 4.120 0.013 0.000 0.294 197 V C -0.158 175.968 176.094 0.053 0.000 1.022 197 V CA -0.640 61.709 62.300 0.082 0.000 0.850 197 V CB 2.389 34.181 31.823 -0.051 0.000 0.992 197 V HN -0.073 nan 8.190 nan 0.000 0.426 198 I N 3.258 123.864 120.570 0.060 0.000 2.474 198 I HA 0.588 4.766 4.170 0.013 0.000 0.294 198 I C -0.103 176.025 176.117 0.019 0.000 1.005 198 I CA -0.228 61.098 61.300 0.043 0.000 1.113 198 I CB 2.134 40.162 38.000 0.047 0.000 1.289 198 I HN 0.597 nan 8.210 nan 0.000 0.436 199 S N 6.630 122.351 115.700 0.034 0.000 2.557 199 S HA 0.665 5.143 4.470 0.013 0.000 0.291 199 S C -0.890 173.673 174.600 -0.061 0.000 1.116 199 S CA -0.602 57.599 58.200 0.003 0.000 0.992 199 S CB 0.958 64.252 63.200 0.157 0.000 1.028 199 S HN 0.427 nan 8.310 nan 0.000 0.484 200 L N 5.550 126.600 121.223 -0.288 0.000 2.275 200 L HA 0.580 4.928 4.340 0.013 0.000 0.288 200 L C 0.062 176.571 176.870 -0.602 0.000 1.046 200 L CA -0.550 54.131 54.840 -0.265 0.000 0.805 200 L CB 0.876 42.844 42.059 -0.151 0.000 1.193 200 L HN 0.735 nan 8.230 nan 0.000 0.426 201 H N 3.037 122.140 119.070 0.055 0.000 2.924 201 H HA 0.232 4.796 4.556 0.014 0.000 0.229 201 H C -0.577 174.782 175.328 0.051 0.000 1.345 201 H CA -0.116 55.962 56.048 0.050 0.000 1.044 201 H CB 0.871 30.665 29.762 0.053 0.000 2.221 201 H HN 0.402 nan 8.280 nan 0.000 0.574 202 V N -0.731 119.243 119.914 0.100 0.000 2.732 202 V HA 0.628 4.756 4.120 0.013 0.000 0.310 202 V C -2.312 173.813 176.094 0.050 0.000 1.053 202 V CA -2.326 60.026 62.300 0.087 0.000 0.957 202 V CB 2.101 33.982 31.823 0.096 0.000 1.018 202 V HN -0.030 nan 8.190 nan 0.000 0.452 203 P HA 0.183 nan 4.420 nan 0.000 0.274 203 P C -1.233 176.082 177.300 0.025 0.000 1.246 203 P CA -0.149 62.935 63.100 -0.027 0.000 0.795 203 P CB 0.293 31.925 31.700 -0.113 0.000 1.006 204 Y N 1.639 121.881 120.300 -0.097 0.000 2.393 204 Y HA 0.386 4.945 4.550 0.015 0.000 0.338 204 Y C 0.341 176.218 175.900 -0.037 0.000 1.029 204 Y CA 0.520 58.590 58.100 -0.049 0.000 1.239 204 Y CB 0.001 38.434 38.460 -0.045 0.000 1.170 204 Y HN 0.522 nan 8.280 nan 0.000 0.515 205 T N 1.955 116.145 114.554 -0.606 0.000 2.778 205 T HA 0.241 4.599 4.350 0.013 0.000 0.293 205 T C 0.684 175.060 174.700 -0.540 0.000 1.144 205 T CA -0.701 61.105 62.100 -0.491 0.000 1.010 205 T CB 1.540 70.300 68.868 -0.180 0.000 1.325 205 T HN 0.604 nan 8.240 nan 0.000 0.515 206 K N 0.247 120.463 120.400 -0.307 0.000 2.103 206 K HA -0.158 4.170 4.320 0.013 0.000 0.207 206 K C 1.468 178.015 176.600 -0.089 0.000 1.048 206 K CA 1.932 58.102 56.287 -0.195 0.000 0.930 206 K CB -0.231 32.193 32.500 -0.127 0.000 0.716 206 K HN 0.591 nan 8.250 nan 0.000 0.444 207 E N 0.056 120.215 120.200 -0.067 0.000 2.208 207 E HA -0.092 4.266 4.350 0.013 0.000 0.193 207 E C 1.695 178.312 176.600 0.028 0.000 0.988 207 E CA 1.711 58.109 56.400 -0.003 0.000 0.828 207 E CB 0.059 29.765 29.700 0.011 0.000 0.763 207 E HN 0.613 nan 8.360 nan 0.000 0.478 208 T N -2.821 111.731 114.554 -0.003 0.000 3.086 208 T HA 0.040 4.398 4.350 0.013 0.000 0.250 208 T C 0.511 175.277 174.700 0.111 0.000 1.074 208 T CA -0.343 61.789 62.100 0.054 0.000 0.988 208 T CB -0.414 68.486 68.868 0.054 0.000 0.988 208 T HN 0.107 nan 8.240 nan 0.000 0.530 209 H N 2.496 121.566 119.070 -0.001 0.000 3.107 209 H HA 0.144 4.707 4.556 0.012 0.000 0.301 209 H C 0.503 175.945 175.328 0.191 0.000 0.981 209 H CA 0.837 56.964 56.048 0.131 0.000 1.443 209 H CB -0.804 28.954 29.762 -0.005 0.000 1.479 209 H HN 0.513 nan 8.280 nan 0.000 0.564 213 N N 3.523 122.221 118.700 -0.003 0.000 3.091 213 N HA 0.398 5.146 4.740 0.013 0.000 0.329 213 N C 0.683 176.193 175.510 0.001 0.000 1.430 213 N CA -0.725 52.314 53.050 -0.018 0.000 0.755 213 N CB 1.056 39.552 38.487 0.015 0.000 1.626 213 N HN 0.393 nan 8.380 nan 0.000 0.614 214 E N -0.211 119.990 120.200 0.001 0.000 2.058 214 E HA -0.294 4.064 4.350 0.013 0.000 0.194 214 E C 1.194 177.796 176.600 0.003 0.000 0.997 214 E CA 1.536 57.940 56.400 0.006 0.000 0.801 214 E CB -0.011 29.693 29.700 0.007 0.000 0.746 214 E HN 0.733 nan 8.360 nan 0.000 0.450 215 E N -0.050 120.154 120.200 0.005 0.000 2.051 215 E HA -0.234 4.124 4.350 0.013 0.000 0.192 215 E C 2.217 178.815 176.600 -0.004 0.000 0.991 215 E CA 1.096 57.496 56.400 0.001 0.000 0.799 215 E CB 0.069 29.773 29.700 0.006 0.000 0.748 215 E HN 0.009 nan 8.360 nan 0.000 0.449 216 R N 0.300 120.800 120.500 0.000 0.000 2.096 216 R HA -0.027 4.321 4.340 0.013 0.000 0.235 216 R C 2.313 178.615 176.300 0.004 0.000 1.127 216 R CA 1.200 57.297 56.100 -0.005 0.000 0.968 216 R CB -0.345 29.951 30.300 -0.007 0.000 0.861 216 R HN 0.313 nan 8.270 nan 0.000 0.440 217 I N 0.282 120.863 120.570 0.019 0.000 2.286 217 I HA -0.295 3.883 4.170 0.013 0.000 0.248 217 I C 2.101 178.204 176.117 -0.024 0.000 1.115 217 I CA 1.625 62.946 61.300 0.035 0.000 1.392 217 I CB -0.375 37.672 38.000 0.078 0.000 1.065 217 I HN 0.253 nan 8.210 nan 0.000 0.418 218 S N 0.841 116.522 115.700 -0.033 0.000 2.442 218 S HA -0.033 4.445 4.470 0.013 0.000 0.236 218 S C 1.043 175.615 174.600 -0.047 0.000 1.007 218 S CA 0.376 58.545 58.200 -0.053 0.000 0.965 218 S CB -0.736 62.440 63.200 -0.040 0.000 0.773 218 S HN 0.252 nan 8.310 nan 0.000 0.504 222 D N 0.911 121.241 120.400 -0.117 0.000 2.450 222 D HA 0.201 4.849 4.640 0.013 0.000 0.247 222 D C 1.221 177.431 176.300 -0.151 0.000 1.162 222 D CA 2.097 55.999 54.000 -0.163 0.000 0.879 222 D CB 0.820 41.535 40.800 -0.142 0.000 1.163 222 D HN 0.783 nan 8.370 nan 0.000 0.472 223 G N 1.429 110.109 108.800 -0.201 0.000 2.141 223 G HA2 -0.248 3.720 3.960 0.013 0.000 0.242 223 G HA3 -0.248 3.720 3.960 0.013 0.000 0.242 223 G C 0.502 175.273 174.900 -0.214 0.000 0.982 223 G CA 0.139 45.113 45.100 -0.210 0.000 0.662 223 G HN 0.609 nan 8.290 nan 0.000 0.527 224 V N 0.119 119.974 119.914 -0.097 0.000 3.178 224 V HA 0.458 4.586 4.120 0.013 0.000 0.306 224 V C 0.465 176.556 176.094 -0.004 0.000 1.107 224 V CA -0.079 62.233 62.300 0.020 0.000 1.195 224 V CB 0.441 32.328 31.823 0.108 0.000 0.993 224 V HN 0.288 nan 8.190 nan 0.000 0.493 225 Y N 5.456 125.810 120.300 0.090 0.000 2.341 225 Y HA 0.627 5.184 4.550 0.013 0.000 0.337 225 Y C -0.059 175.842 175.900 0.002 0.000 1.014 225 Y CA -0.605 57.521 58.100 0.044 0.000 1.111 225 Y CB 1.653 40.101 38.460 -0.020 0.000 1.194 225 Y HN 0.545 nan 8.280 nan 0.000 0.462 226 L N 5.334 126.588 121.223 0.051 0.000 2.356 226 L HA 0.625 4.973 4.340 0.013 0.000 0.277 226 L C -1.509 175.307 176.870 -0.089 0.000 0.996 226 L CA -0.723 54.086 54.840 -0.052 0.000 0.822 226 L CB 0.971 42.923 42.059 -0.179 0.000 1.256 226 L HN 0.440 nan 8.230 nan 0.000 0.413 227 I N 4.132 124.661 120.570 -0.069 0.000 2.433 227 I HA 0.431 4.609 4.170 0.013 0.000 0.292 227 I C -0.586 175.469 176.117 -0.103 0.000 1.001 227 I CA -0.592 60.662 61.300 -0.078 0.000 1.119 227 I CB 1.590 39.550 38.000 -0.067 0.000 1.289 227 I HN 0.592 nan 8.210 nan 0.000 0.438 228 N N 3.698 122.345 118.700 -0.087 0.000 2.483 228 N HA 0.373 5.121 4.740 0.013 0.000 0.267 228 N C 0.177 175.640 175.510 -0.078 0.000 0.998 228 N CA -0.241 52.746 53.050 -0.104 0.000 0.918 228 N CB 1.289 39.733 38.487 -0.072 0.000 1.215 228 N HN 0.681 nan 8.380 nan 0.000 0.500 229 T N -0.107 114.370 114.554 -0.127 0.000 3.200 229 T HA 0.489 4.847 4.350 0.013 0.000 0.284 229 T C 0.901 175.539 174.700 -0.102 0.000 1.009 229 T CA 0.101 62.163 62.100 -0.065 0.000 0.907 229 T CB 0.406 69.322 68.868 0.080 0.000 1.120 229 T HN 0.284 nan 8.240 nan 0.000 0.534 230 A N 2.187 124.924 122.820 -0.138 0.000 2.250 230 A HA 0.692 5.020 4.320 0.013 0.000 0.222 230 A C 0.767 178.282 177.584 -0.115 0.000 1.768 230 A CA -0.028 51.954 52.037 -0.091 0.000 0.660 230 A CB 0.395 19.353 19.000 -0.071 0.000 1.318 230 A HN 0.323 nan 8.150 nan 0.000 0.527 231 R N -1.956 118.488 120.500 -0.094 0.000 2.698 231 R HA 0.377 4.725 4.340 0.013 0.000 0.275 231 R C 0.954 177.185 176.300 -0.114 0.000 1.001 231 R CA 0.127 56.154 56.100 -0.121 0.000 0.896 231 R CB 1.257 31.518 30.300 -0.065 0.000 1.218 231 R HN 0.491 nan 8.270 nan 0.000 0.462 232 G N 1.426 110.135 108.800 -0.153 0.000 2.440 232 G HA2 -0.257 3.711 3.960 0.013 0.000 0.218 232 G HA3 -0.257 3.711 3.960 0.013 0.000 0.218 232 G C 0.879 175.735 174.900 -0.073 0.000 1.154 232 G CA 0.656 45.699 45.100 -0.094 0.000 0.767 232 G HN 0.402 nan 8.290 nan 0.000 0.552 233 K N 0.127 120.422 120.400 -0.175 0.000 2.525 233 K HA 0.152 4.480 4.320 0.013 0.000 0.192 233 K C 2.144 178.773 176.600 0.048 0.000 1.029 233 K CA -0.084 56.113 56.287 -0.151 0.000 1.029 233 K CB 0.288 32.462 32.500 -0.544 0.000 0.814 233 K HN 0.235 nan 8.250 nan 0.000 0.503 234 V N 0.937 120.901 119.914 0.082 0.000 2.759 234 V HA -0.088 4.040 4.120 0.013 0.000 0.256 234 V C 0.876 177.006 176.094 0.059 0.000 1.080 234 V CA 0.953 63.322 62.300 0.115 0.000 1.101 234 V CB -0.087 31.785 31.823 0.082 0.000 0.698 234 V HN -0.052 nan 8.190 nan 0.000 0.477 235 V N 0.574 120.501 119.914 0.021 0.000 2.495 235 V HA 0.338 4.466 4.120 0.013 0.000 0.298 235 V C -0.394 175.603 176.094 -0.162 0.000 1.031 235 V CA -0.848 61.425 62.300 -0.044 0.000 0.871 235 V CB 1.851 33.650 31.823 -0.041 0.000 0.988 235 V HN 0.243 nan 8.190 nan 0.000 0.432 236 D N 3.375 123.562 120.400 -0.356 0.000 2.383 236 D HA 0.066 4.714 4.640 0.013 0.000 0.245 236 D C 1.357 177.511 176.300 -0.244 0.000 1.263 236 D CA 0.232 53.842 54.000 -0.651 0.000 0.936 236 D CB 1.187 41.624 40.800 -0.607 0.000 1.053 236 D HN 0.620 nan 8.370 nan 0.000 0.507 237 T N 2.449 116.912 114.554 -0.153 0.000 2.737 237 T HA -0.174 4.184 4.350 0.013 0.000 0.269 237 T C 1.082 175.785 174.700 0.004 0.000 1.040 237 T CA 1.136 63.212 62.100 -0.040 0.000 1.142 237 T CB 0.049 68.912 68.868 -0.008 0.000 0.861 237 T HN 0.417 nan 8.240 nan 0.000 0.456 238 D N 1.327 121.712 120.400 -0.025 0.000 2.097 238 D HA 0.009 4.657 4.640 0.013 0.000 0.197 238 D C 2.439 178.786 176.300 0.078 0.000 0.984 238 D CA 1.279 55.295 54.000 0.026 0.000 0.826 238 D CB -0.566 40.234 40.800 0.000 0.000 0.973 238 D HN 0.422 nan 8.370 nan 0.000 0.460 239 A N 0.740 123.571 122.820 0.019 0.000 1.933 239 A HA -0.148 4.180 4.320 0.013 0.000 0.218 239 A C 2.180 179.829 177.584 0.108 0.000 1.175 239 A CA 1.005 53.068 52.037 0.043 0.000 0.628 239 A CB -0.711 18.286 19.000 -0.005 0.000 0.814 239 A HN 0.223 nan 8.150 nan 0.000 0.444 240 L N -1.725 119.565 121.223 0.111 0.000 1.994 240 L HA -0.150 4.198 4.340 0.013 0.000 0.208 240 L C 2.339 179.364 176.870 0.259 0.000 1.071 240 L CA 2.442 57.390 54.840 0.180 0.000 0.745 240 L CB -0.867 41.227 42.059 0.058 0.000 0.892 240 L HN 0.526 nan 8.230 nan 0.000 0.431 241 Y N 0.280 120.629 120.300 0.081 0.000 2.128 241 Y HA -0.283 4.277 4.550 0.017 0.000 0.284 241 Y C 2.701 178.680 175.900 0.133 0.000 1.154 241 Y CA 1.981 60.133 58.100 0.087 0.000 1.149 241 Y CB -0.157 38.310 38.460 0.012 0.000 0.976 241 Y HN 0.125 nan 8.280 nan 0.000 0.505 242 R N -0.192 120.423 120.500 0.192 0.000 2.096 242 R HA -0.171 4.177 4.340 0.013 0.000 0.235 242 R C 2.472 178.773 176.300 0.002 0.000 1.127 242 R CA 1.166 57.313 56.100 0.078 0.000 0.968 242 R CB -0.638 29.720 30.300 0.097 0.000 0.861 242 R HN 0.466 nan 8.270 nan 0.000 0.440 243 A N 0.306 123.159 122.820 0.054 0.000 1.898 243 A HA -0.198 4.130 4.320 0.013 0.000 0.216 243 A C 1.965 179.497 177.584 -0.087 0.000 1.181 243 A CA 0.981 52.989 52.037 -0.050 0.000 0.620 243 A CB -0.698 18.271 19.000 -0.050 0.000 0.819 243 A HN 0.433 nan 8.150 nan 0.000 0.442 244 Y N 0.565 120.912 120.300 0.077 0.000 2.128 244 Y HA -0.283 4.276 4.550 0.015 0.000 0.284 244 Y C 2.539 178.365 175.900 -0.122 0.000 1.154 244 Y CA 2.362 60.517 58.100 0.092 0.000 1.149 244 Y CB -0.118 38.387 38.460 0.076 0.000 0.976 244 Y HN 0.294 nan 8.280 nan 0.000 0.505 245 Q N 0.463 120.216 119.800 -0.078 0.000 2.234 245 Q HA -0.169 4.179 4.340 0.013 0.000 0.206 245 Q C 1.857 177.746 176.000 -0.185 0.000 0.980 245 Q CA 1.562 57.270 55.803 -0.157 0.000 0.869 245 Q CB -0.351 28.258 28.738 -0.215 0.000 0.912 245 Q HN 0.591 nan 8.270 nan 0.000 0.436 246 R N -0.641 119.741 120.500 -0.196 0.000 2.310 246 R HA 0.138 4.486 4.340 0.013 0.000 0.202 246 R C 0.809 176.957 176.300 -0.254 0.000 0.933 246 R CA 0.514 56.500 56.100 -0.191 0.000 1.054 246 R CB 0.282 30.483 30.300 -0.164 0.000 0.985 246 R HN 0.306 nan 8.270 nan 0.000 0.489 247 G N 2.121 110.709 108.800 -0.353 0.000 2.160 247 G HA2 -0.337 3.631 3.960 0.013 0.000 0.244 247 G HA3 -0.337 3.631 3.960 0.013 0.000 0.244 247 G C 0.775 175.427 174.900 -0.413 0.000 1.022 247 G CA 0.658 45.524 45.100 -0.390 0.000 0.741 247 G HN 0.269 nan 8.290 nan 0.000 0.508 248 K N -0.585 119.488 120.400 -0.545 0.000 2.211 248 K HA 0.223 4.551 4.320 0.013 0.000 0.203 248 K C 0.473 176.613 176.600 -0.768 0.000 1.050 248 K CA 0.783 56.637 56.287 -0.722 0.000 0.945 248 K CB -0.133 31.745 32.500 -1.037 0.000 0.732 248 K HN 0.349 nan 8.250 nan 0.000 0.451 249 F N -0.108 119.693 119.950 -0.249 0.000 2.469 249 F HA 0.325 4.860 4.527 0.013 0.000 0.332 249 F C 1.396 177.011 175.800 -0.309 0.000 1.103 249 F CA -0.812 57.050 58.000 -0.230 0.000 0.979 249 F CB 1.930 40.868 39.000 -0.104 0.000 1.137 249 F HN -0.245 nan 8.300 nan 0.000 0.463 250 S N 1.111 116.649 115.700 -0.271 0.000 2.402 250 S HA 0.239 4.717 4.470 0.013 0.000 0.229 250 S C 0.725 175.141 174.600 -0.306 0.000 1.021 250 S CA 1.065 58.980 58.200 -0.475 0.000 0.974 250 S CB -0.126 62.404 63.200 -1.117 0.000 0.800 250 S HN 0.929 nan 8.310 nan 0.000 0.484 251 G N -0.275 108.410 108.800 -0.190 0.000 2.579 251 G HA2 0.560 4.528 3.960 0.013 0.000 0.292 251 G HA3 0.560 4.528 3.960 0.013 0.000 0.292 251 G C -2.064 172.866 174.900 0.050 0.000 1.484 251 G CA -0.841 44.308 45.100 0.082 0.000 0.813 251 G HN 0.161 nan 8.290 nan 0.000 0.515 252 L N 0.319 121.542 121.223 -0.000 0.000 2.386 252 L HA 0.767 5.115 4.340 0.013 0.000 0.271 252 L C 0.310 177.134 176.870 -0.076 0.000 0.993 252 L CA -0.914 53.846 54.840 -0.132 0.000 0.819 252 L CB 2.646 44.557 42.059 -0.248 0.000 1.294 252 L HN 0.791 nan 8.230 nan 0.000 0.414 253 G N 4.017 112.772 108.800 -0.076 0.000 2.675 253 G HA2 0.682 4.650 3.960 0.013 0.000 0.297 253 G HA3 0.682 4.650 3.960 0.013 0.000 0.297 253 G C -1.130 173.751 174.900 -0.031 0.000 1.399 253 G CA -0.282 44.790 45.100 -0.048 0.000 0.981 253 G HN 0.363 nan 8.290 nan 0.000 0.519 254 L N 2.261 123.487 121.223 0.005 0.000 2.372 254 L HA 0.359 4.707 4.340 0.013 0.000 0.274 254 L C 0.097 177.078 176.870 0.185 0.000 0.988 254 L CA -0.713 54.170 54.840 0.071 0.000 0.833 254 L CB 2.378 44.472 42.059 0.058 0.000 1.236 254 L HN 0.554 nan 8.230 nan 0.000 0.410 255 D N 1.740 122.235 120.400 0.158 0.000 2.367 255 D HA 0.099 4.747 4.640 0.013 0.000 0.207 255 D C -0.047 176.242 176.300 -0.017 0.000 1.034 255 D CA 0.387 54.474 54.000 0.145 0.000 0.861 255 D CB 0.802 41.659 40.800 0.095 0.000 0.943 255 D HN 0.240 nan 8.370 nan 0.000 0.515 256 V N -1.349 118.537 119.914 -0.046 0.000 2.971 256 V HA 0.825 4.953 4.120 0.013 0.000 0.309 256 V C -1.124 174.931 176.094 -0.064 0.000 1.130 256 V CA -1.069 61.030 62.300 -0.335 0.000 0.964 256 V CB 1.553 33.136 31.823 -0.399 0.000 1.029 256 V HN 0.020 nan 8.190 nan 0.000 0.427 257 F N -0.789 119.129 119.950 -0.053 0.000 2.719 257 F HA 0.687 5.220 4.527 0.010 0.000 0.309 257 F C -0.452 175.329 175.800 -0.032 0.000 1.138 257 F CA -1.139 56.832 58.000 -0.048 0.000 0.943 257 F CB 1.017 39.992 39.000 -0.042 0.000 1.304 257 F HN 0.618 nan 8.300 nan 0.000 0.445 258 E N 1.072 121.359 120.200 0.145 0.000 2.442 258 E HA 0.095 4.453 4.350 0.013 0.000 0.262 258 E C -0.607 176.068 176.600 0.124 0.000 1.004 258 E CA 0.920 57.363 56.400 0.073 0.000 0.928 258 E CB 0.096 29.838 29.700 0.070 0.000 0.937 258 E HN 0.670 nan 8.360 nan 0.000 0.446 259 D N 1.238 121.674 120.400 0.059 0.000 3.059 259 D HA -0.248 4.400 4.640 0.013 0.000 0.220 259 D C 1.051 177.408 176.300 0.094 0.000 1.169 259 D CA 1.434 55.476 54.000 0.069 0.000 0.902 259 D CB -1.230 39.614 40.800 0.074 0.000 1.116 259 D HN 0.820 nan 8.370 nan 0.000 0.417 260 E N 0.981 121.200 120.200 0.033 0.000 2.130 260 E HA -0.273 4.085 4.350 0.013 0.000 0.196 260 E C 1.705 178.278 176.600 -0.044 0.000 0.998 260 E CA 1.578 57.938 56.400 -0.068 0.000 0.806 260 E CB -0.301 28.999 29.700 -0.667 0.000 0.738 260 E HN 0.503 nan 8.360 nan 0.000 0.459 261 E N 2.058 122.219 120.200 -0.065 0.000 2.209 261 E HA -0.205 4.152 4.350 0.013 0.000 0.196 261 E C 2.137 178.659 176.600 -0.131 0.000 0.993 261 E CA 1.160 57.440 56.400 -0.201 0.000 0.819 261 E CB -0.564 29.081 29.700 -0.093 0.000 0.745 261 E HN 0.531 nan 8.360 nan 0.000 0.477 262 I N 0.798 121.359 120.570 -0.016 0.000 2.286 262 I HA -0.247 3.931 4.170 0.013 0.000 0.248 262 I C 2.611 178.780 176.117 0.088 0.000 1.115 262 I CA 0.989 62.310 61.300 0.035 0.000 1.392 262 I CB -0.210 37.840 38.000 0.085 0.000 1.065 262 I HN 0.046 nan 8.210 nan 0.000 0.418 263 L N -0.008 121.287 121.223 0.119 0.000 2.095 263 L HA -0.104 4.244 4.340 0.013 0.000 0.204 263 L C 2.446 179.355 176.870 0.065 0.000 1.080 263 L CA 1.155 56.097 54.840 0.171 0.000 0.759 263 L CB -0.341 41.840 42.059 0.204 0.000 0.914 263 L HN 0.164 nan 8.230 nan 0.000 0.439 264 I N -0.208 120.342 120.570 -0.034 0.000 2.353 264 I HA -0.229 3.949 4.170 0.013 0.000 0.248 264 I C 1.774 177.785 176.117 -0.177 0.000 1.119 264 I CA 1.273 62.503 61.300 -0.117 0.000 1.417 264 I CB 0.069 37.925 38.000 -0.240 0.000 1.078 264 I HN 0.207 nan 8.210 nan 0.000 0.421 265 L N 0.277 121.366 121.223 -0.224 0.000 2.700 265 L HA 0.156 4.504 4.340 0.013 0.000 0.234 265 L C 0.333 177.084 176.870 -0.199 0.000 1.156 265 L CA -0.008 54.708 54.840 -0.207 0.000 0.946 265 L CB -0.152 41.766 42.059 -0.235 0.000 1.216 265 L HN 0.135 nan 8.230 nan 0.000 0.493 266 K N 0.749 121.018 120.400 -0.220 0.000 3.071 266 K HA -0.236 4.092 4.320 0.013 0.000 0.262 266 K C 0.782 177.085 176.600 -0.496 0.000 0.977 266 K CA 0.449 56.435 56.287 -0.502 0.000 0.721 266 K CB -1.059 31.135 32.500 -0.510 0.000 1.293 266 K HN 0.389 nan 8.250 nan 0.000 0.475 267 K N -0.228 120.025 120.400 -0.245 0.000 2.362 267 K HA -0.168 4.159 4.320 0.013 0.000 0.200 267 K C 1.653 178.197 176.600 -0.092 0.000 1.046 267 K CA 1.622 57.825 56.287 -0.140 0.000 0.952 267 K CB -0.207 32.258 32.500 -0.059 0.000 0.753 267 K HN 0.547 nan 8.250 nan 0.000 0.466 268 Y N 0.288 120.576 120.300 -0.020 0.000 2.483 268 Y HA -0.157 4.390 4.550 -0.004 0.000 0.291 268 Y C 2.043 177.936 175.900 -0.013 0.000 1.143 268 Y CA 1.131 59.222 58.100 -0.015 0.000 1.289 268 Y CB -1.538 36.914 38.460 -0.014 0.000 0.983 268 Y HN -0.027 nan 8.280 nan 0.000 0.556 269 T N -2.020 112.384 114.554 -0.250 0.000 3.072 269 T HA -0.051 4.307 4.350 0.013 0.000 0.266 269 T C 0.721 175.393 174.700 -0.046 0.000 1.127 269 T CA 1.103 63.130 62.100 -0.122 0.000 1.107 269 T CB -0.331 68.423 68.868 -0.190 0.000 0.910 269 T HN 0.657 nan 8.240 nan 0.000 0.513 270 E N 0.201 120.377 120.200 -0.039 0.000 2.789 270 E HA 0.470 4.828 4.350 0.013 0.000 0.208 270 E C 1.078 177.681 176.600 0.005 0.000 0.988 270 E CA -0.138 56.251 56.400 -0.018 0.000 1.092 270 E CB 0.600 30.282 29.700 -0.031 0.000 1.066 270 E HN 0.465 nan 8.360 nan 0.000 0.465 271 G N 1.505 110.324 108.800 0.030 0.000 2.176 271 G HA2 -0.218 3.750 3.960 0.013 0.000 0.232 271 G HA3 -0.218 3.750 3.960 0.013 0.000 0.232 271 G C 0.151 175.079 174.900 0.046 0.000 0.986 271 G CA -0.314 44.809 45.100 0.038 0.000 0.643 271 G HN 0.013 nan 8.290 nan 0.000 0.522 272 K N 0.579 121.013 120.400 0.056 0.000 2.118 272 K HA 0.892 5.220 4.320 0.013 0.000 0.267 272 K C 0.187 176.837 176.600 0.084 0.000 0.991 272 K CA 0.296 56.616 56.287 0.054 0.000 0.916 272 K CB 1.888 34.410 32.500 0.038 0.000 1.041 272 K HN 1.330 nan 8.250 nan 0.000 0.455 273 A N 0.668 123.519 122.820 0.052 0.000 2.590 273 A HA 0.554 4.882 4.320 0.013 0.000 0.296 273 A C -0.766 176.827 177.584 0.015 0.000 1.050 273 A CA -0.653 51.408 52.037 0.039 0.000 0.697 273 A CB 1.168 20.178 19.000 0.016 0.000 1.277 273 A HN 0.740 nan 8.150 nan 0.000 0.411 274 T N -1.726 112.831 114.554 0.005 0.000 2.883 274 T HA 0.582 4.940 4.350 0.013 0.000 0.296 274 T C 0.542 175.221 174.700 -0.036 0.000 1.117 274 T CA 0.244 62.339 62.100 -0.009 0.000 1.006 274 T CB 1.601 70.472 68.868 0.005 0.000 1.191 274 T HN 0.904 nan 8.240 nan 0.000 0.508 275 D N 0.956 121.326 120.400 -0.050 0.000 2.182 275 D HA -0.180 4.468 4.640 0.013 0.000 0.201 275 D C 1.339 177.567 176.300 -0.120 0.000 0.986 275 D CA 1.205 55.150 54.000 -0.091 0.000 0.847 275 D CB -0.169 40.574 40.800 -0.095 0.000 0.942 275 D HN 0.702 nan 8.370 nan 0.000 0.467 276 K N 0.211 120.566 120.400 -0.076 0.000 2.211 276 K HA -0.035 4.292 4.320 0.013 0.000 0.203 276 K C 1.992 178.557 176.600 -0.058 0.000 1.050 276 K CA 0.994 57.239 56.287 -0.070 0.000 0.945 276 K CB -0.159 32.337 32.500 -0.007 0.000 0.732 276 K HN 0.257 nan 8.250 nan 0.000 0.451 277 N N 0.778 119.459 118.700 -0.032 0.000 2.120 277 N HA -0.130 4.618 4.740 0.013 0.000 0.188 277 N C 1.636 177.090 175.510 -0.093 0.000 1.024 277 N CA 0.892 53.924 53.050 -0.030 0.000 0.852 277 N CB -0.080 38.403 38.487 -0.006 0.000 1.003 277 N HN 0.034 nan 8.380 nan 0.000 0.424 278 L N 0.942 122.098 121.223 -0.112 0.000 2.093 278 L HA -0.093 4.255 4.340 0.013 0.000 0.208 278 L C 2.161 178.937 176.870 -0.158 0.000 1.085 278 L CA 1.057 55.819 54.840 -0.130 0.000 0.755 278 L CB -0.220 41.764 42.059 -0.126 0.000 0.904 278 L HN 0.132 nan 8.230 nan 0.000 0.435 279 K N -0.034 120.233 120.400 -0.222 0.000 2.026 279 K HA -0.148 4.180 4.320 0.013 0.000 0.208 279 K C 2.066 178.586 176.600 -0.133 0.000 1.048 279 K CA 1.124 57.238 56.287 -0.287 0.000 0.929 279 K CB -0.027 32.193 32.500 -0.466 0.000 0.713 279 K HN 0.114 nan 8.250 nan 0.000 0.439 280 I N 1.281 121.741 120.570 -0.185 0.000 2.226 280 I HA -0.235 3.943 4.170 0.013 0.000 0.245 280 I C 2.168 178.134 176.117 -0.252 0.000 1.100 280 I CA 1.444 62.573 61.300 -0.286 0.000 1.374 280 I CB -0.782 36.924 38.000 -0.491 0.000 1.057 280 I HN 0.208 nan 8.210 nan 0.000 0.413 281 L N 0.156 121.268 121.223 -0.185 0.000 2.093 281 L HA -0.207 4.141 4.340 0.013 0.000 0.208 281 L C 2.552 179.355 176.870 -0.112 0.000 1.085 281 L CA 1.233 55.987 54.840 -0.142 0.000 0.755 281 L CB -0.472 41.518 42.059 -0.114 0.000 0.904 281 L HN 0.308 nan 8.230 nan 0.000 0.435 282 E N 0.622 120.771 120.200 -0.085 0.000 2.077 282 E HA -0.224 4.134 4.350 0.013 0.000 0.193 282 E C 2.374 178.919 176.600 -0.092 0.000 0.989 282 E CA 1.053 57.426 56.400 -0.044 0.000 0.800 282 E CB 0.001 29.729 29.700 0.046 0.000 0.746 282 E HN 0.456 nan 8.360 nan 0.000 0.452 283 L N 0.419 121.555 121.223 -0.146 0.000 2.083 283 L HA -0.165 4.183 4.340 0.013 0.000 0.209 283 L C 2.678 179.402 176.870 -0.243 0.000 1.083 283 L CA 0.998 55.662 54.840 -0.293 0.000 0.752 283 L CB -0.500 41.361 42.059 -0.330 0.000 0.899 283 L HN 0.218 nan 8.230 nan 0.000 0.433 284 A N -1.144 121.559 122.820 -0.194 0.000 2.024 284 A HA -0.227 4.100 4.320 0.013 0.000 0.220 284 A C 2.181 179.704 177.584 -0.103 0.000 1.164 284 A CA 1.757 53.702 52.037 -0.153 0.000 0.643 284 A CB -0.953 17.959 19.000 -0.146 0.000 0.806 284 A HN 0.581 nan 8.150 nan 0.000 0.451 285 C N 0.178 119.423 119.300 -0.091 0.000 2.626 285 C HA 0.170 4.638 4.460 0.013 0.000 0.266 285 C C 0.714 175.678 174.990 -0.045 0.000 1.317 285 C CA -0.676 58.308 59.018 -0.057 0.000 1.716 285 C CB -0.954 26.760 27.740 -0.043 0.000 1.819 285 C HN 0.297 nan 8.230 nan 0.000 0.578 286 K N 2.165 122.526 120.400 -0.065 0.000 2.295 286 K HA 0.076 4.404 4.320 0.013 0.000 0.270 286 K C 0.761 177.363 176.600 0.003 0.000 1.011 286 K CA 0.186 56.464 56.287 -0.015 0.000 0.953 286 K CB 0.447 32.938 32.500 -0.015 0.000 0.956 286 K HN 0.375 nan 8.250 nan 0.000 0.477 287 D N 0.252 120.671 120.400 0.031 0.000 2.363 287 D HA -0.133 4.515 4.640 0.013 0.000 0.220 287 D C 0.427 176.749 176.300 0.036 0.000 0.994 287 D CA 0.558 54.571 54.000 0.022 0.000 0.890 287 D CB -0.098 40.710 40.800 0.014 0.000 0.906 287 D HN 0.484 nan 8.370 nan 0.000 0.530 288 N N 0.386 119.129 118.700 0.071 0.000 2.328 288 N HA 0.099 4.847 4.740 0.013 0.000 0.247 288 N C -0.949 174.613 175.510 0.086 0.000 1.165 288 N CA -0.465 52.639 53.050 0.091 0.000 0.873 288 N CB 0.556 39.109 38.487 0.110 0.000 1.125 288 N HN 0.007 nan 8.380 nan 0.000 0.513 289 V N 1.178 121.104 119.914 0.020 0.000 2.686 289 V HA 0.469 4.597 4.120 0.013 0.000 0.306 289 V C -0.732 175.332 176.094 -0.050 0.000 1.065 289 V CA -1.001 61.272 62.300 -0.045 0.000 0.894 289 V CB 2.400 34.130 31.823 -0.153 0.000 1.004 289 V HN 0.273 nan 8.190 nan 0.000 0.424 290 I N 5.564 126.105 120.570 -0.048 0.000 2.418 290 I HA 0.580 4.758 4.170 0.013 0.000 0.287 290 I C -1.284 174.816 176.117 -0.029 0.000 1.008 290 I CA -0.426 60.853 61.300 -0.034 0.000 1.104 290 I CB 0.920 38.906 38.000 -0.024 0.000 1.264 290 I HN 0.415 nan 8.210 nan 0.000 0.438 291 I N 6.982 127.534 120.570 -0.031 0.000 2.378 291 I HA 0.399 4.577 4.170 0.013 0.000 0.291 291 I C 0.177 176.345 176.117 0.085 0.000 0.992 291 I CA -0.251 61.041 61.300 -0.013 0.000 1.154 291 I CB 1.517 39.430 38.000 -0.146 0.000 1.315 291 I HN 0.611 nan 8.210 nan 0.000 0.448 292 T N 3.890 118.559 114.554 0.191 0.000 2.887 292 T HA 0.577 4.935 4.350 0.013 0.000 0.288 292 T C -2.683 172.173 174.700 0.260 0.000 1.021 292 T CA -2.050 60.175 62.100 0.208 0.000 1.000 292 T CB 2.265 71.288 68.868 0.258 0.000 1.034 292 T HN 0.373 nan 8.240 nan 0.000 0.467 293 P HA 0.201 nan 4.420 nan 0.000 0.219 293 P C -0.064 177.350 177.300 0.190 0.000 1.832 293 P CA 0.024 63.247 63.100 0.206 0.000 1.014 293 P CB -1.169 30.608 31.700 0.128 0.000 1.939 294 H N 2.168 121.268 119.070 0.049 0.000 2.592 294 H HA -0.172 4.391 4.556 0.012 0.000 0.323 294 H C 0.076 175.486 175.328 0.136 0.000 1.117 294 H CA -0.146 55.939 56.048 0.061 0.000 1.120 294 H CB -0.907 28.888 29.762 0.056 0.000 1.561 294 H HN 0.301 nan 8.280 nan 0.000 0.409 295 I N -2.414 118.256 120.570 0.166 0.000 3.833 295 I HA 0.453 4.631 4.170 0.013 0.000 0.328 295 I C 1.650 177.698 176.117 -0.114 0.000 1.554 295 I CA 0.352 61.671 61.300 0.032 0.000 1.116 295 I CB 0.093 38.043 38.000 -0.083 0.000 1.182 295 I HN 0.259 nan 8.210 nan 0.000 0.459 296 A N 1.420 124.155 122.820 -0.141 0.000 1.972 296 A HA -0.191 4.136 4.320 0.013 0.000 0.219 296 A C 2.108 179.743 177.584 0.086 0.000 1.169 296 A CA 2.052 53.908 52.037 -0.302 0.000 0.635 296 A CB -1.053 17.910 19.000 -0.062 0.000 0.810 296 A HN 0.752 nan 8.150 nan 0.000 0.446 297 Y N -3.288 117.118 120.300 0.176 0.000 2.544 297 Y HA 0.179 4.736 4.550 0.012 0.000 0.286 297 Y C 0.956 177.018 175.900 0.270 0.000 1.141 297 Y CA -0.208 58.067 58.100 0.292 0.000 1.299 297 Y CB -0.628 38.086 38.460 0.424 0.000 1.030 297 Y HN 0.254 nan 8.280 nan 0.000 0.543 298 Y N 4.050 123.949 120.300 -0.668 0.000 2.570 298 Y HA 0.338 4.897 4.550 0.015 0.000 0.336 298 Y C 0.143 175.862 175.900 -0.302 0.000 1.284 298 Y CA -0.831 56.783 58.100 -0.809 0.000 1.761 298 Y CB -0.652 37.371 38.460 -0.729 0.000 1.724 298 Y HN 0.270 nan 8.280 nan 0.000 0.455 299 T N -1.235 113.140 114.554 -0.298 0.000 2.926 299 T HA 0.220 4.578 4.350 0.013 0.000 0.289 299 T C 0.870 175.418 174.700 -0.253 0.000 1.054 299 T CA -0.382 61.592 62.100 -0.211 0.000 1.015 299 T CB 1.407 70.248 68.868 -0.046 0.000 1.167 299 T HN 0.389 nan 8.240 nan 0.000 0.526 300 D N 0.568 120.852 120.400 -0.193 0.000 2.144 300 D HA -0.174 4.474 4.640 0.013 0.000 0.199 300 D C 1.606 177.840 176.300 -0.109 0.000 0.984 300 D CA 1.168 55.065 54.000 -0.172 0.000 0.834 300 D CB -0.232 40.492 40.800 -0.126 0.000 0.955 300 D HN 0.674 nan 8.370 nan 0.000 0.465 301 K N 0.546 120.915 120.400 -0.051 0.000 2.026 301 K HA -0.091 4.236 4.320 0.013 0.000 0.208 301 K C 2.237 178.859 176.600 0.037 0.000 1.048 301 K CA 1.283 57.569 56.287 -0.002 0.000 0.929 301 K CB -0.001 32.517 32.500 0.030 0.000 0.713 301 K HN 0.008 nan 8.250 nan 0.000 0.439 302 S N 1.444 117.190 115.700 0.076 0.000 2.370 302 S HA -0.122 4.355 4.470 0.013 0.000 0.226 302 S C 1.875 176.475 174.600 -0.001 0.000 1.033 302 S CA 1.245 59.555 58.200 0.184 0.000 1.011 302 S CB -0.214 63.173 63.200 0.311 0.000 0.852 302 S HN 0.277 nan 8.310 nan 0.000 0.457 303 L N 0.969 122.133 121.223 -0.099 0.000 2.109 303 L HA -0.072 4.276 4.340 0.013 0.000 0.207 303 L C 2.689 179.458 176.870 -0.167 0.000 1.086 303 L CA 1.245 55.991 54.840 -0.157 0.000 0.760 303 L CB -0.527 41.395 42.059 -0.230 0.000 0.910 303 L HN 0.412 nan 8.230 nan 0.000 0.437 304 E N 0.253 120.369 120.200 -0.140 0.000 2.072 304 E HA -0.202 4.156 4.350 0.013 0.000 0.191 304 E C 2.360 178.915 176.600 -0.074 0.000 0.985 304 E CA 0.841 57.156 56.400 -0.141 0.000 0.801 304 E CB 0.217 29.859 29.700 -0.096 0.000 0.750 304 E HN 0.268 nan 8.360 nan 0.000 0.452 305 R N 0.247 120.746 120.500 -0.002 0.000 2.090 305 R HA -0.024 4.324 4.340 0.013 0.000 0.228 305 R C 2.420 178.761 176.300 0.068 0.000 1.110 305 R CA 0.744 56.884 56.100 0.065 0.000 0.973 305 R CB -0.496 29.893 30.300 0.149 0.000 0.869 305 R HN 0.366 nan 8.270 nan 0.000 0.440 306 I N 0.511 121.077 120.570 -0.007 0.000 2.226 306 I HA -0.268 3.910 4.170 0.013 0.000 0.245 306 I C 2.556 178.729 176.117 0.093 0.000 1.100 306 I CA 1.260 62.548 61.300 -0.019 0.000 1.374 306 I CB -0.212 37.679 38.000 -0.183 0.000 1.057 306 I HN 0.100 nan 8.210 nan 0.000 0.413 307 R N 0.607 121.111 120.500 0.008 0.000 2.080 307 R HA -0.219 4.129 4.340 0.013 0.000 0.236 307 R C 2.255 178.673 176.300 0.198 0.000 1.137 307 R CA 1.874 57.984 56.100 0.018 0.000 0.943 307 R CB -0.374 29.589 30.300 -0.562 0.000 0.846 307 R HN 0.399 nan 8.270 nan 0.000 0.431 308 E N 0.068 120.334 120.200 0.110 0.000 2.038 308 E HA -0.200 4.158 4.350 0.013 0.000 0.195 308 E C 2.065 178.759 176.600 0.157 0.000 1.000 308 E CA 1.155 57.644 56.400 0.149 0.000 0.803 308 E CB 0.066 29.822 29.700 0.093 0.000 0.750 308 E HN 0.240 nan 8.360 nan 0.000 0.448 309 E N -0.031 120.255 120.200 0.142 0.000 2.106 309 E HA -0.123 4.235 4.350 0.013 0.000 0.192 309 E C 2.203 178.871 176.600 0.113 0.000 0.984 309 E CA 1.043 57.518 56.400 0.126 0.000 0.806 309 E CB -0.351 29.436 29.700 0.145 0.000 0.750 309 E HN 0.214 nan 8.360 nan 0.000 0.458 310 T N 1.079 115.758 114.554 0.207 0.000 2.737 310 T HA -0.088 4.270 4.350 0.013 0.000 0.265 310 T C 2.134 176.926 174.700 0.153 0.000 1.038 310 T CA 1.164 63.371 62.100 0.179 0.000 1.144 310 T CB -0.189 68.923 68.868 0.406 0.000 0.866 310 T HN -0.033 nan 8.240 nan 0.000 0.434 311 V N 1.424 121.519 119.914 0.301 0.000 2.295 311 V HA -0.198 3.930 4.120 0.013 0.000 0.246 311 V C 2.460 178.623 176.094 0.116 0.000 1.049 311 V CA 1.646 64.091 62.300 0.242 0.000 1.024 311 V CB -0.488 31.494 31.823 0.266 0.000 0.648 311 V HN 0.460 nan 8.190 nan 0.000 0.447 312 K N -0.387 120.066 120.400 0.088 0.000 2.032 312 K HA -0.171 4.157 4.320 0.013 0.000 0.209 312 K C 2.059 178.661 176.600 0.004 0.000 1.048 312 K CA 1.607 57.921 56.287 0.045 0.000 0.927 312 K CB -0.446 32.079 32.500 0.042 0.000 0.712 312 K HN 0.328 nan 8.250 nan 0.000 0.441 313 V N 0.771 120.641 119.914 -0.072 0.000 2.343 313 V HA -0.214 3.914 4.120 0.013 0.000 0.247 313 V C 2.216 178.277 176.094 -0.055 0.000 1.051 313 V CA 1.457 63.667 62.300 -0.149 0.000 1.036 313 V CB -0.218 31.355 31.823 -0.417 0.000 0.654 313 V HN 0.106 nan 8.190 nan 0.000 0.451 314 V N -0.341 119.554 119.914 -0.032 0.000 2.358 314 V HA -0.250 3.878 4.120 0.013 0.000 0.246 314 V C 2.427 178.600 176.094 0.132 0.000 1.047 314 V CA 1.974 64.324 62.300 0.084 0.000 1.035 314 V CB -0.638 31.270 31.823 0.141 0.000 0.658 314 V HN 0.527 nan 8.190 nan 0.000 0.452 315 K N 0.159 120.614 120.400 0.090 0.000 2.025 315 K HA -0.073 4.255 4.320 0.013 0.000 0.207 315 K C 2.361 179.006 176.600 0.075 0.000 1.049 315 K CA 1.331 57.663 56.287 0.074 0.000 0.933 315 K CB -0.459 32.072 32.500 0.052 0.000 0.714 315 K HN 0.439 nan 8.250 nan 0.000 0.438 316 A N 1.191 124.058 122.820 0.078 0.000 1.917 316 A HA -0.224 4.104 4.320 0.013 0.000 0.219 316 A C 1.997 179.655 177.584 0.123 0.000 1.182 316 A CA 1.557 53.645 52.037 0.084 0.000 0.633 316 A CB -0.699 18.346 19.000 0.077 0.000 0.819 316 A HN 0.380 nan 8.150 nan 0.000 0.448 317 F N 0.648 120.613 119.950 0.025 0.000 2.234 317 F HA -0.066 4.469 4.527 0.014 0.000 0.296 317 F C 2.303 178.130 175.800 0.045 0.000 1.089 317 F CA 1.577 59.606 58.000 0.049 0.000 1.343 317 F CB -0.167 38.863 39.000 0.049 0.000 1.040 317 F HN 0.122 nan 8.300 nan 0.000 0.498 318 V N -1.065 118.863 119.914 0.023 0.000 2.407 318 V HA -0.226 3.902 4.120 0.013 0.000 0.248 318 V C 1.975 178.000 176.094 -0.116 0.000 1.055 318 V CA 2.067 64.330 62.300 -0.062 0.000 1.049 318 V CB -1.030 30.816 31.823 0.037 0.000 0.662 318 V HN 0.304 nan 8.190 nan 0.000 0.455 319 K N 0.898 121.257 120.400 -0.068 0.000 2.432 319 K HA 0.280 4.608 4.320 0.013 0.000 0.196 319 K C 1.597 178.143 176.600 -0.090 0.000 1.038 319 K CA 0.739 56.990 56.287 -0.060 0.000 0.986 319 K CB -0.190 32.298 32.500 -0.019 0.000 0.782 319 K HN 0.819 nan 8.250 nan 0.000 0.485 320 G N 2.263 110.971 108.800 -0.154 0.000 2.159 320 G HA2 -0.251 3.717 3.960 0.013 0.000 0.256 320 G HA3 -0.251 3.717 3.960 0.013 0.000 0.256 320 G C -0.186 174.696 174.900 -0.029 0.000 0.977 320 G CA 0.296 45.311 45.100 -0.142 0.000 0.652 320 G HN 0.376 nan 8.290 nan 0.000 0.531 321 D N 0.894 121.299 120.400 0.009 0.000 2.558 321 D HA 0.347 4.995 4.640 0.013 0.000 0.221 321 D C 1.957 178.320 176.300 0.105 0.000 1.143 321 D CA -0.400 53.629 54.000 0.047 0.000 1.010 321 D CB -0.439 40.384 40.800 0.038 0.000 1.068 321 D HN 0.335 nan 8.370 nan 0.000 0.511 322 L N 1.266 122.576 121.223 0.144 0.000 2.291 322 L HA -0.053 4.294 4.340 0.013 0.000 0.214 322 L C 2.066 179.085 176.870 0.248 0.000 1.120 322 L CA 0.492 55.492 54.840 0.267 0.000 0.799 322 L CB -0.053 42.176 42.059 0.284 0.000 0.925 322 L HN 0.205 nan 8.230 nan 0.000 0.446 323 E N 0.297 120.585 120.200 0.147 0.000 2.153 323 E HA -0.271 4.087 4.350 0.013 0.000 0.194 323 E C 2.018 178.683 176.600 0.108 0.000 0.988 323 E CA 0.946 57.417 56.400 0.119 0.000 0.811 323 E CB -0.085 29.659 29.700 0.074 0.000 0.746 323 E HN 0.521 nan 8.360 nan 0.000 0.466 324 Q N 0.473 120.328 119.800 0.092 0.000 2.297 324 Q HA -0.123 4.225 4.340 0.013 0.000 0.208 324 Q C 1.637 177.670 176.000 0.055 0.000 0.981 324 Q CA 1.171 57.014 55.803 0.066 0.000 0.876 324 Q CB 0.014 28.785 28.738 0.055 0.000 0.921 324 Q HN 0.403 nan 8.270 nan 0.000 0.446 325 I N -4.066 116.542 120.570 0.063 0.000 3.817 325 I HA 0.328 4.506 4.170 0.013 0.000 0.325 325 I C 0.939 177.025 176.117 -0.050 0.000 1.550 325 I CA -0.431 60.844 61.300 -0.040 0.000 1.100 325 I CB 0.432 38.338 38.000 -0.157 0.000 1.216 325 I HN -0.166 nan 8.210 nan 0.000 0.481 326 K N 2.312 122.800 120.400 0.147 0.000 2.147 326 K HA 0.046 4.374 4.320 0.013 0.000 0.205 326 K C 1.987 178.721 176.600 0.224 0.000 1.049 326 K CA 1.726 58.200 56.287 0.312 0.000 0.936 326 K CB -0.422 32.218 32.500 0.233 0.000 0.722 326 K HN 0.541 nan 8.250 nan 0.000 0.446 327 G N -0.698 108.168 108.800 0.110 0.000 2.679 327 G HA2 -0.166 3.802 3.960 0.013 0.000 0.212 327 G HA3 -0.166 3.802 3.960 0.013 0.000 0.212 327 G C 0.858 175.812 174.900 0.089 0.000 1.137 327 G CA 0.401 45.560 45.100 0.098 0.000 0.787 327 G HN 0.365 nan 8.290 nan 0.000 0.534 328 N N -0.760 117.938 118.700 -0.004 0.000 2.353 328 N HA 0.170 4.918 4.740 0.013 0.000 0.185 328 N C -0.300 175.224 175.510 0.023 0.000 1.098 328 N CA -0.277 52.770 53.050 -0.005 0.000 0.872 328 N CB 0.198 38.604 38.487 -0.134 0.000 0.970 328 N HN 0.180 nan 8.380 nan 0.000 0.467 329 F N 0.125 120.142 119.950 0.113 0.000 2.443 329 F HA 0.081 4.616 4.527 0.013 0.000 0.353 329 F C 1.384 177.116 175.800 -0.113 0.000 1.101 329 F CA -0.457 57.550 58.000 0.011 0.000 1.226 329 F CB 0.904 39.900 39.000 -0.007 0.000 1.140 329 F HN -0.214 nan 8.300 nan 0.000 0.557 330 V N 2.387 122.260 119.914 -0.070 0.000 2.581 330 V HA 0.046 4.174 4.120 0.013 0.000 0.240 330 V C 0.228 176.184 176.094 -0.229 0.000 1.054 330 V CA 0.504 62.565 62.300 -0.399 0.000 1.076 330 V CB 0.188 31.512 31.823 -0.833 0.000 0.748 330 V HN 0.407 nan 8.190 nan 0.000 0.474 331 V N 1.637 121.485 119.914 -0.110 0.000 2.304 331 V HA 0.760 4.888 4.120 0.013 0.000 0.278 331 V C 0.470 176.525 176.094 -0.066 0.000 1.018 331 V CA -0.074 62.171 62.300 -0.093 0.000 0.814 331 V CB 0.549 32.315 31.823 -0.096 0.000 1.021 331 V HN 0.358 nan 8.190 nan 0.000 0.440 332 G N 5.233 113.922 108.800 -0.186 0.000 2.552 332 G HA2 0.702 4.670 3.960 0.013 0.000 0.318 332 G HA3 0.702 4.670 3.960 0.013 0.000 0.318 332 G C -2.837 171.809 174.900 -0.423 0.000 1.240 332 G CA -1.635 43.128 45.100 -0.562 0.000 1.002 332 G HN 0.519 nan 8.290 nan 0.000 0.493 333 P HA 0.176 nan 4.420 nan 0.000 0.268 333 P C 0.309 177.501 177.300 -0.181 0.000 1.205 333 P CA -0.262 62.679 63.100 -0.265 0.000 0.771 333 P CB 1.034 32.591 31.700 -0.238 0.000 0.858 334 S N 0.000 115.627 115.700 -0.122 0.000 2.498 334 S HA 0.000 4.478 4.470 0.013 0.000 0.327 334 S CA 0.000 58.141 58.200 -0.099 0.000 1.107 334 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 334 S HN 0.000 nan 8.310 nan 0.000 0.517