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 2bty_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRIDTVNVLL EALPYIKEFY GKTFVIKFGG SAMKQENAKK AFIQDIILLK DATA SEQUENCE YTGIKPIIVH GGGPAISQMM KDLGIEPVFK NGHRVTDEKT MEIVEMVLVG DATA SEQUENCE KINKEIVMNL NLHGGRAVGI CGKDSKLIVA EKETKHGDIG YVGKVKKVNP DATA SEQUENCE EILHALIEND YIPVIAPVGI GEDGHSYNIN ADTAAAEIAK SLMAEKLILL DATA SEQUENCE TDVDGVLKDG KLISTLTPDE AEELIRDGTV TGGMIPKVEC AVSAVRGGVG DATA SEQUENCE AVHIINGGLE HAILLEIFSR KGIGTMIKEL EG 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 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 R N 0.482 120.982 120.500 -0.001 0.000 2.305 2 R HA -0.278 4.062 4.340 0.000 0.000 0.226 2 R C 1.829 178.129 176.300 -0.001 0.000 1.105 2 R CA 2.850 58.948 56.100 -0.002 0.000 0.832 2 R CB -1.264 29.035 30.300 -0.003 0.000 0.982 2 R HN 0.624 nan 8.270 nan 0.000 0.391 3 I N 1.001 121.571 120.570 0.001 0.000 2.236 3 I HA -0.324 3.846 4.170 0.000 0.000 0.249 3 I C 1.208 177.328 176.117 0.005 0.000 1.102 3 I CA 1.795 63.097 61.300 0.003 0.000 1.365 3 I CB -0.235 37.767 38.000 0.004 0.000 1.051 3 I HN 0.270 nan 8.210 nan 0.000 0.420 4 D N 0.270 120.674 120.400 0.005 0.000 2.123 4 D HA -0.185 4.456 4.640 0.000 0.000 0.196 4 D C 2.120 178.423 176.300 0.006 0.000 0.992 4 D CA 1.915 55.920 54.000 0.008 0.000 0.833 4 D CB -0.574 40.230 40.800 0.007 0.000 0.954 4 D HN 0.384 nan 8.370 nan 0.000 0.455 5 T N 0.681 115.236 114.554 0.001 0.000 2.708 5 T HA -0.101 4.250 4.350 0.000 0.000 0.266 5 T C 2.306 177.005 174.700 -0.002 0.000 1.037 5 T CA 0.893 62.990 62.100 -0.004 0.000 1.146 5 T CB -0.463 68.400 68.868 -0.008 0.000 0.865 5 T HN -0.017 nan 8.240 nan 0.000 0.435 6 V N 2.645 122.559 119.914 -0.001 0.000 2.295 6 V HA -0.182 3.938 4.120 0.000 0.000 0.246 6 V C 2.423 178.520 176.094 0.005 0.000 1.049 6 V CA 1.575 63.874 62.300 -0.001 0.000 1.024 6 V CB -0.565 31.258 31.823 -0.001 0.000 0.648 6 V HN 0.485 nan 8.190 nan 0.000 0.447 7 N N -0.177 118.529 118.700 0.010 0.000 2.270 7 N HA -0.083 4.657 4.740 0.000 0.000 0.181 7 N C 1.761 177.290 175.510 0.030 0.000 1.016 7 N CA 1.106 54.167 53.050 0.019 0.000 0.870 7 N CB -0.194 38.305 38.487 0.020 0.000 0.979 7 N HN 0.346 nan 8.380 nan 0.000 0.431 8 V N 1.954 121.886 119.914 0.029 0.000 2.270 8 V HA -0.141 3.979 4.120 0.000 0.000 0.245 8 V C 2.420 178.542 176.094 0.047 0.000 1.043 8 V CA 1.157 63.483 62.300 0.043 0.000 1.014 8 V CB -0.445 31.394 31.823 0.026 0.000 0.645 8 V HN 0.204 nan 8.190 nan 0.000 0.447 9 L N -0.787 120.448 121.223 0.020 0.000 2.083 9 L HA -0.183 4.157 4.340 0.000 0.000 0.209 9 L C 2.332 179.212 176.870 0.017 0.000 1.083 9 L CA 1.388 56.234 54.840 0.011 0.000 0.752 9 L CB -0.468 41.586 42.059 -0.008 0.000 0.899 9 L HN 0.317 nan 8.230 nan 0.000 0.433 10 L N -0.583 120.648 121.223 0.013 0.000 2.217 10 L HA -0.165 4.175 4.340 0.000 0.000 0.211 10 L C 2.508 179.379 176.870 0.002 0.000 1.107 10 L CA 0.942 55.781 54.840 -0.000 0.000 0.783 10 L CB -0.241 41.816 42.059 -0.003 0.000 0.919 10 L HN 0.322 nan 8.230 nan 0.000 0.442 11 E N 0.180 120.406 120.200 0.042 0.000 2.086 11 E HA -0.129 4.221 4.350 0.000 0.000 0.190 11 E C 2.169 178.854 176.600 0.141 0.000 0.975 11 E CA 0.952 57.399 56.400 0.078 0.000 0.813 11 E CB 0.123 29.898 29.700 0.125 0.000 0.768 11 E HN 0.390 nan 8.360 nan 0.000 0.457 12 A N 1.334 124.270 122.820 0.194 0.000 1.826 12 A HA -0.102 4.218 4.320 0.000 0.000 0.214 12 A C 2.175 179.912 177.584 0.255 0.000 1.212 12 A CA 1.114 53.358 52.037 0.345 0.000 0.605 12 A CB -1.041 18.100 19.000 0.235 0.000 0.861 12 A HN 0.317 nan 8.150 nan 0.000 0.447 13 L N -0.298 120.989 121.223 0.107 0.000 2.119 13 L HA -0.275 4.066 4.340 0.000 0.000 0.226 13 L C -0.298 176.580 176.870 0.015 0.000 1.093 13 L CA 2.363 57.237 54.840 0.057 0.000 0.806 13 L CB -1.928 40.133 42.059 0.003 0.000 0.902 13 L HN 0.269 nan 8.230 nan 0.000 0.444 14 P HA -0.221 nan 4.420 nan 0.000 0.215 14 P C 1.433 178.595 177.300 -0.231 0.000 1.157 14 P CA 1.607 64.577 63.100 -0.216 0.000 0.874 14 P CB -0.105 31.371 31.700 -0.373 0.000 0.790 15 Y N -1.278 118.997 120.300 -0.040 0.000 2.315 15 Y HA -0.186 4.364 4.550 0.000 0.000 0.288 15 Y C 2.199 178.052 175.900 -0.078 0.000 1.154 15 Y CA 0.395 58.372 58.100 -0.204 0.000 1.229 15 Y CB -0.942 37.557 38.460 0.064 0.000 0.980 15 Y HN -0.061 nan 8.280 nan 0.000 0.540 16 I N 0.146 120.879 120.570 0.271 0.000 2.315 16 I HA -0.289 3.881 4.170 0.000 0.000 0.248 16 I C 2.503 178.722 176.117 0.171 0.000 1.117 16 I CA 1.382 62.857 61.300 0.292 0.000 1.404 16 I CB -0.293 37.839 38.000 0.220 0.000 1.071 16 I HN 0.112 nan 8.210 nan 0.000 0.419 17 K N 1.072 121.499 120.400 0.044 0.000 2.025 17 K HA -0.261 4.059 4.320 0.000 0.000 0.207 17 K C 2.135 178.742 176.600 0.012 0.000 1.049 17 K CA 1.841 58.132 56.287 0.007 0.000 0.933 17 K CB -0.093 32.376 32.500 -0.051 0.000 0.714 17 K HN 0.338 nan 8.250 nan 0.000 0.438 18 E N -0.402 119.726 120.200 -0.120 0.000 2.072 18 E HA -0.148 4.202 4.350 0.000 0.000 0.191 18 E C 1.529 178.143 176.600 0.024 0.000 0.985 18 E CA 1.114 57.415 56.400 -0.164 0.000 0.801 18 E CB -0.103 29.342 29.700 -0.426 0.000 0.750 18 E HN 0.439 nan 8.360 nan 0.000 0.452 19 F N -0.555 119.539 119.950 0.239 0.000 2.743 19 F HA 0.069 4.596 4.527 0.000 0.000 0.297 19 F C 0.611 176.482 175.800 0.117 0.000 1.131 19 F CA -0.774 57.353 58.000 0.213 0.000 1.426 19 F CB 0.044 39.197 39.000 0.255 0.000 1.116 19 F HN 0.005 nan 8.300 nan 0.000 0.583 20 Y N 1.881 122.299 120.300 0.197 0.000 2.802 20 Y HA 0.222 4.772 4.550 0.000 0.000 0.333 20 Y C 1.127 177.078 175.900 0.085 0.000 1.244 20 Y CA 0.509 58.674 58.100 0.108 0.000 1.558 20 Y CB 0.189 38.693 38.460 0.075 0.000 1.233 20 Y HN 0.318 nan 8.280 nan 0.000 0.547 21 G N 3.842 112.296 108.800 -0.578 0.000 2.217 21 G HA2 -0.250 3.711 3.960 0.000 0.000 0.246 21 G HA3 -0.250 3.711 3.960 0.000 0.000 0.246 21 G C 0.292 175.127 174.900 -0.108 0.000 0.990 21 G CA 0.086 44.976 45.100 -0.351 0.000 0.627 21 G HN 0.514 nan 8.290 nan 0.000 0.522 22 K N 0.734 121.117 120.400 -0.029 0.000 2.102 22 K HA 0.598 4.918 4.320 0.000 0.000 0.244 22 K C 0.064 176.663 176.600 -0.002 0.000 1.021 22 K CA 0.052 56.380 56.287 0.070 0.000 0.913 22 K CB 0.465 33.115 32.500 0.251 0.000 1.062 22 K HN 0.136 nan 8.250 nan 0.000 0.485 23 T N 1.607 116.229 114.554 0.114 0.000 2.779 23 T HA 0.477 4.828 4.350 0.000 0.000 0.280 23 T C -0.356 174.547 174.700 0.339 0.000 0.987 23 T CA -0.457 61.708 62.100 0.108 0.000 0.966 23 T CB 0.174 69.089 68.868 0.079 0.000 0.933 23 T HN 0.228 nan 8.240 nan 0.000 0.442 24 F N 2.007 121.902 119.950 -0.092 0.000 2.444 24 F HA 0.498 5.025 4.527 0.000 0.000 0.342 24 F C 0.078 175.828 175.800 -0.083 0.000 1.121 24 F CA -1.252 56.679 58.000 -0.116 0.000 0.997 24 F CB 1.594 40.490 39.000 -0.174 0.000 1.130 24 F HN 0.142 nan 8.300 nan 0.000 0.454 25 V N 5.741 125.714 119.914 0.098 0.000 2.350 25 V HA 0.318 4.439 4.120 0.000 0.000 0.276 25 V C 0.081 176.200 176.094 0.042 0.000 1.028 25 V CA -0.441 61.888 62.300 0.048 0.000 0.860 25 V CB 1.390 33.224 31.823 0.019 0.000 0.990 25 V HN 0.521 nan 8.190 nan 0.000 0.453 26 I N 5.044 125.646 120.570 0.055 0.000 2.362 26 I HA 0.418 4.588 4.170 0.000 0.000 0.289 26 I C -0.075 176.109 176.117 0.110 0.000 0.994 26 I CA -0.823 60.525 61.300 0.080 0.000 1.158 26 I CB 1.694 39.743 38.000 0.082 0.000 1.315 26 I HN 0.490 nan 8.210 nan 0.000 0.451 27 K N 6.801 127.275 120.400 0.122 0.000 2.264 27 K HA 0.260 4.581 4.320 0.000 0.000 0.277 27 K C -0.918 175.820 176.600 0.231 0.000 1.067 27 K CA -0.113 56.257 56.287 0.139 0.000 0.900 27 K CB 0.371 32.923 32.500 0.086 0.000 1.124 27 K HN 0.269 nan 8.250 nan 0.000 0.469 28 F N 5.204 125.174 119.950 0.034 0.000 2.566 28 F HA 0.348 4.875 4.527 0.000 0.000 0.349 28 F C 0.973 176.745 175.800 -0.047 0.000 1.245 28 F CA -0.846 57.112 58.000 -0.069 0.000 1.169 28 F CB -0.161 38.797 39.000 -0.069 0.000 1.470 28 F HN 0.772 nan 8.300 nan 0.000 0.634 29 G N 2.538 111.370 108.800 0.054 0.000 2.935 29 G HA2 0.302 4.262 3.960 0.000 0.000 0.157 29 G HA3 0.302 4.262 3.960 0.000 0.000 0.157 29 G C 1.125 175.927 174.900 -0.163 0.000 1.712 29 G CA 0.243 45.324 45.100 -0.032 0.000 1.071 29 G HN 0.668 nan 8.290 nan 0.000 0.539 30 G N -0.940 107.780 108.800 -0.133 0.000 2.648 30 G HA2 0.076 4.036 3.960 0.000 0.000 0.217 30 G HA3 0.076 4.036 3.960 0.000 0.000 0.217 30 G C 1.862 176.631 174.900 -0.219 0.000 1.386 30 G CA 1.597 46.596 45.100 -0.168 0.000 0.920 30 G HN 0.737 nan 8.290 nan 0.000 0.540 31 S N 0.879 116.495 115.700 -0.141 0.000 2.343 31 S HA -0.377 4.093 4.470 0.000 0.000 0.324 31 S C 2.408 176.908 174.600 -0.167 0.000 1.144 31 S CA 3.046 61.174 58.200 -0.120 0.000 1.548 31 S CB -1.147 62.014 63.200 -0.064 0.000 1.368 31 S HN 1.207 nan 8.310 nan 0.000 0.477 32 A N 0.228 122.940 122.820 -0.180 0.000 2.309 32 A HA 0.018 4.338 4.320 0.000 0.000 0.210 32 A C 1.756 179.135 177.584 -0.340 0.000 1.216 32 A CA 1.674 53.605 52.037 -0.177 0.000 0.731 32 A CB -0.624 18.332 19.000 -0.073 0.000 0.762 32 A HN 0.731 nan 8.150 nan 0.000 0.497 33 M N -2.927 116.414 119.600 -0.433 0.000 2.300 33 M HA 0.232 4.712 4.480 0.000 0.000 0.313 33 M C 1.186 177.349 176.300 -0.229 0.000 0.988 33 M CA 0.164 55.199 55.300 -0.443 0.000 1.012 33 M CB 0.372 32.560 32.600 -0.687 0.000 1.586 33 M HN 0.143 nan 8.290 nan 0.000 0.562 34 K N 1.066 121.366 120.400 -0.167 0.000 2.079 34 K HA 0.177 4.498 4.320 0.000 0.000 0.214 34 K C -0.134 176.426 176.600 -0.067 0.000 1.024 34 K CA 1.112 57.336 56.287 -0.106 0.000 0.948 34 K CB -0.296 32.151 32.500 -0.088 0.000 0.830 34 K HN 0.234 nan 8.250 nan 0.000 0.452 35 Q N 1.724 121.495 119.800 -0.048 0.000 2.330 35 Q HA -0.008 4.332 4.340 0.000 0.000 0.279 35 Q C 0.845 176.833 176.000 -0.019 0.000 1.024 35 Q CA 0.286 56.073 55.803 -0.026 0.000 0.900 35 Q CB 0.552 29.280 28.738 -0.016 0.000 1.221 35 Q HN 0.130 nan 8.270 nan 0.000 0.396 36 E N 1.923 122.117 120.200 -0.009 0.000 2.051 36 E HA -0.185 4.165 4.350 0.000 0.000 0.192 36 E C 1.008 177.617 176.600 0.014 0.000 0.991 36 E CA 1.032 57.434 56.400 0.004 0.000 0.799 36 E CB 0.009 29.714 29.700 0.008 0.000 0.748 36 E HN 0.544 nan 8.360 nan 0.000 0.449 37 N N 0.800 119.505 118.700 0.009 0.000 2.166 37 N HA -0.118 4.623 4.740 0.000 0.000 0.186 37 N C 1.653 177.160 175.510 -0.006 0.000 1.019 37 N CA 1.343 54.396 53.050 0.006 0.000 0.856 37 N CB -0.344 38.147 38.487 0.007 0.000 0.993 37 N HN 0.153 nan 8.380 nan 0.000 0.426 38 A N 0.943 123.764 122.820 0.003 0.000 1.930 38 A HA -0.138 4.182 4.320 0.000 0.000 0.217 38 A C 2.179 179.804 177.584 0.068 0.000 1.175 38 A CA 1.383 53.428 52.037 0.014 0.000 0.627 38 A CB -0.387 18.621 19.000 0.014 0.000 0.815 38 A HN 0.288 nan 8.150 nan 0.000 0.443 39 K N -0.064 120.374 120.400 0.063 0.000 2.057 39 K HA -0.128 4.192 4.320 0.000 0.000 0.206 39 K C 1.994 178.698 176.600 0.173 0.000 1.050 39 K CA 1.524 57.887 56.287 0.127 0.000 0.935 39 K CB -0.151 32.389 32.500 0.066 0.000 0.715 39 K HN 0.417 nan 8.250 nan 0.000 0.439 40 K N 0.024 120.478 120.400 0.089 0.000 2.025 40 K HA -0.093 4.227 4.320 0.000 0.000 0.207 40 K C 2.198 178.803 176.600 0.008 0.000 1.049 40 K CA 1.193 57.517 56.287 0.062 0.000 0.933 40 K CB -0.152 32.364 32.500 0.028 0.000 0.714 40 K HN 0.188 nan 8.250 nan 0.000 0.438 41 A N 1.263 124.029 122.820 -0.091 0.000 1.902 41 A HA -0.196 4.124 4.320 0.000 0.000 0.217 41 A C 2.000 179.499 177.584 -0.141 0.000 1.181 41 A CA 1.268 53.096 52.037 -0.348 0.000 0.623 41 A CB -0.756 17.760 19.000 -0.806 0.000 0.818 41 A HN 0.360 nan 8.150 nan 0.000 0.443 42 F N 1.094 120.980 119.950 -0.106 0.000 2.043 42 F HA -0.244 4.283 4.527 0.000 0.000 0.297 42 F C 2.011 177.780 175.800 -0.051 0.000 1.121 42 F CA 2.003 59.984 58.000 -0.031 0.000 1.199 42 F CB -0.177 38.873 39.000 0.084 0.000 0.968 42 F HN 0.164 nan 8.300 nan 0.000 0.478 43 I N 0.685 121.356 120.570 0.169 0.000 2.194 43 I HA -0.360 3.810 4.170 0.000 0.000 0.246 43 I C 2.445 178.500 176.117 -0.105 0.000 1.093 43 I CA 1.848 63.179 61.300 0.051 0.000 1.355 43 I CB -1.720 36.390 38.000 0.183 0.000 1.046 43 I HN 0.446 nan 8.210 nan 0.000 0.413 44 Q N 0.620 120.363 119.800 -0.094 0.000 2.079 44 Q HA -0.218 4.122 4.340 0.000 0.000 0.200 44 Q C 1.835 177.765 176.000 -0.118 0.000 0.974 44 Q CA 1.720 57.460 55.803 -0.105 0.000 0.840 44 Q CB 0.104 28.834 28.738 -0.015 0.000 0.898 44 Q HN 0.415 nan 8.270 nan 0.000 0.430 45 D N 0.523 120.852 120.400 -0.119 0.000 2.104 45 D HA -0.186 4.455 4.640 0.000 0.000 0.194 45 D C 1.910 178.079 176.300 -0.219 0.000 0.994 45 D CA 1.060 54.992 54.000 -0.114 0.000 0.830 45 D CB -0.186 40.527 40.800 -0.144 0.000 0.959 45 D HN 0.307 nan 8.370 nan 0.000 0.452 46 I N 1.225 121.565 120.570 -0.384 0.000 2.163 46 I HA -0.238 3.932 4.170 0.000 0.000 0.243 46 I C 2.390 178.346 176.117 -0.269 0.000 1.085 46 I CA 0.873 61.964 61.300 -0.349 0.000 1.347 46 I CB -0.754 37.010 38.000 -0.393 0.000 1.044 46 I HN 0.057 nan 8.210 nan 0.000 0.408 47 I N 0.643 121.041 120.570 -0.287 0.000 2.286 47 I HA -0.266 3.905 4.170 0.000 0.000 0.248 47 I C 2.686 178.447 176.117 -0.593 0.000 1.115 47 I CA 1.433 62.478 61.300 -0.424 0.000 1.392 47 I CB -0.958 36.791 38.000 -0.420 0.000 1.065 47 I HN 0.237 nan 8.210 nan 0.000 0.418 48 L N 0.012 121.021 121.223 -0.357 0.000 2.027 48 L HA -0.186 4.154 4.340 0.000 0.000 0.206 48 L C 2.637 179.472 176.870 -0.059 0.000 1.074 48 L CA 1.073 55.796 54.840 -0.195 0.000 0.745 48 L CB -0.591 41.430 42.059 -0.063 0.000 0.898 48 L HN 0.172 nan 8.230 nan 0.000 0.433 49 L N 0.017 121.214 121.223 -0.043 0.000 2.081 49 L HA -0.268 4.072 4.340 0.000 0.000 0.212 49 L C 2.681 179.496 176.870 -0.090 0.000 1.080 49 L CA 1.450 56.272 54.840 -0.029 0.000 0.754 49 L CB -0.579 41.389 42.059 -0.153 0.000 0.893 49 L HN 0.306 nan 8.230 nan 0.000 0.433 50 K N -0.718 119.599 120.400 -0.139 0.000 2.155 50 K HA -0.176 4.144 4.320 0.000 0.000 0.203 50 K C 2.176 178.809 176.600 0.056 0.000 1.052 50 K CA 1.080 57.306 56.287 -0.101 0.000 0.948 50 K CB -0.000 32.411 32.500 -0.147 0.000 0.728 50 K HN 0.136 nan 8.250 nan 0.000 0.448 51 Y N 0.885 121.170 120.300 -0.026 0.000 2.373 51 Y HA -0.095 4.455 4.550 0.000 0.000 0.293 51 Y C 2.376 178.289 175.900 0.022 0.000 1.129 51 Y CA 1.376 59.471 58.100 -0.009 0.000 1.226 51 Y CB -0.704 37.745 38.460 -0.018 0.000 1.000 51 Y HN 0.237 nan 8.280 nan 0.000 0.549 52 T N -4.124 110.549 114.554 0.197 0.000 3.129 52 T HA 0.377 4.727 4.350 0.000 0.000 0.251 52 T C 1.682 176.511 174.700 0.214 0.000 1.117 52 T CA 0.604 62.825 62.100 0.201 0.000 1.034 52 T CB -0.171 68.843 68.868 0.242 0.000 0.968 52 T HN 0.403 nan 8.240 nan 0.000 0.526 53 G N 1.111 109.950 108.800 0.064 0.000 2.176 53 G HA2 -0.167 3.793 3.960 0.000 0.000 0.232 53 G HA3 -0.167 3.793 3.960 0.000 0.000 0.232 53 G C -0.025 174.647 174.900 -0.379 0.000 0.986 53 G CA -0.166 44.795 45.100 -0.231 0.000 0.643 53 G HN 0.627 nan 8.290 nan 0.000 0.522 54 I N 0.951 121.371 120.570 -0.251 0.000 2.581 54 I HA 0.319 4.489 4.170 0.000 0.000 0.288 54 I C 0.249 176.165 176.117 -0.335 0.000 1.047 54 I CA -0.404 60.656 61.300 -0.401 0.000 1.374 54 I CB 0.968 38.576 38.000 -0.653 0.000 1.423 54 I HN -0.196 nan 8.210 nan 0.000 0.549 55 K N 6.518 126.730 120.400 -0.314 0.000 2.357 55 K HA 0.366 4.686 4.320 0.000 0.000 0.251 55 K C -2.477 174.027 176.600 -0.161 0.000 1.069 55 K CA -1.700 54.476 56.287 -0.184 0.000 0.994 55 K CB 0.821 33.256 32.500 -0.108 0.000 1.411 55 K HN 0.272 nan 8.250 nan 0.000 0.450 56 P HA 0.368 nan 4.420 nan 0.000 0.282 56 P C -0.314 176.961 177.300 -0.042 0.000 1.249 56 P CA -0.453 62.590 63.100 -0.095 0.000 0.806 56 P CB 1.363 32.986 31.700 -0.130 0.000 0.984 57 I N 3.183 123.748 120.570 -0.008 0.000 2.478 57 I HA 0.310 4.480 4.170 0.000 0.000 0.287 57 I C -0.005 176.116 176.117 0.007 0.000 1.042 57 I CA -0.965 60.333 61.300 -0.003 0.000 1.067 57 I CB 1.750 39.747 38.000 -0.005 0.000 1.233 57 I HN 0.086 nan 8.210 nan 0.000 0.431 58 I N 6.866 127.441 120.570 0.009 0.000 2.428 58 I HA 0.482 4.653 4.170 0.000 0.000 0.296 58 I C -0.006 176.125 176.117 0.023 0.000 0.985 58 I CA -0.782 60.535 61.300 0.029 0.000 1.260 58 I CB 1.702 39.723 38.000 0.034 0.000 1.389 58 I HN 0.130 nan 8.210 nan 0.000 0.484 59 V N 5.860 125.797 119.914 0.038 0.000 2.638 59 V HA 0.393 4.513 4.120 0.000 0.000 0.306 59 V C -0.665 175.462 176.094 0.056 0.000 1.052 59 V CA -0.648 61.632 62.300 -0.034 0.000 0.885 59 V CB 2.068 33.873 31.823 -0.029 0.000 0.999 59 V HN 0.974 nan 8.190 nan 0.000 0.424 60 H N 1.854 120.994 119.070 0.117 0.000 2.771 60 H HA 0.935 5.491 4.556 0.000 0.000 0.367 60 H C 0.118 175.483 175.328 0.061 0.000 1.172 60 H CA -0.274 55.858 56.048 0.140 0.000 1.186 60 H CB 1.740 31.609 29.762 0.178 0.000 1.790 60 H HN 0.715 nan 8.280 nan 0.000 0.556 61 G N -0.869 108.075 108.800 0.241 0.000 2.857 61 G HA2 0.509 4.469 3.960 0.000 0.000 0.217 61 G HA3 0.509 4.469 3.960 0.000 0.000 0.217 61 G C 0.182 175.168 174.900 0.143 0.000 1.357 61 G CA -0.629 44.553 45.100 0.137 0.000 1.033 61 G HN 0.859 nan 8.290 nan 0.000 0.571 62 G N -1.944 106.884 108.800 0.047 0.000 3.329 62 G HA2 0.646 4.606 3.960 0.000 0.000 0.180 62 G HA3 0.646 4.606 3.960 0.000 0.000 0.180 62 G C 0.476 175.352 174.900 -0.039 0.000 1.640 62 G CA 0.393 45.499 45.100 0.009 0.000 1.018 62 G HN 2.007 nan 8.290 nan 0.000 0.581 63 G N -1.344 107.429 108.800 -0.045 0.000 2.270 63 G HA2 0.164 4.124 3.960 0.000 0.000 0.268 63 G HA3 0.164 4.124 3.960 0.000 0.000 0.268 63 G C -2.121 172.747 174.900 -0.054 0.000 1.312 63 G CA 0.252 45.316 45.100 -0.060 0.000 1.050 63 G HN 0.416 nan 8.290 nan 0.000 0.474 64 P HA -0.078 nan 4.420 nan 0.000 0.217 64 P C 2.340 179.614 177.300 -0.043 0.000 1.158 64 P CA 3.328 66.400 63.100 -0.047 0.000 0.887 64 P CB -0.189 31.480 31.700 -0.052 0.000 0.792 65 A N -0.774 122.016 122.820 -0.049 0.000 1.903 65 A HA -0.257 4.064 4.320 0.000 0.000 0.219 65 A C 2.229 179.790 177.584 -0.037 0.000 1.191 65 A CA 2.104 54.114 52.037 -0.044 0.000 0.638 65 A CB -1.691 17.277 19.000 -0.053 0.000 0.823 65 A HN 0.170 nan 8.150 nan 0.000 0.451 66 I N -0.587 119.960 120.570 -0.038 0.000 2.202 66 I HA -0.211 3.960 4.170 0.000 0.000 0.242 66 I C 2.725 178.822 176.117 -0.033 0.000 1.091 66 I CA 1.448 62.728 61.300 -0.034 0.000 1.368 66 I CB -0.446 37.534 38.000 -0.035 0.000 1.058 66 I HN 0.240 nan 8.210 nan 0.000 0.410 67 S N 0.190 115.870 115.700 -0.032 0.000 2.359 67 S HA -0.277 4.193 4.470 0.000 0.000 0.224 67 S C 1.888 176.475 174.600 -0.021 0.000 1.035 67 S CA 1.478 59.663 58.200 -0.026 0.000 1.018 67 S CB -0.350 62.837 63.200 -0.022 0.000 0.876 67 S HN 0.360 nan 8.310 nan 0.000 0.448 68 Q N 1.219 121.006 119.800 -0.023 0.000 1.985 68 Q HA -0.152 4.188 4.340 0.000 0.000 0.207 68 Q C 2.159 178.147 176.000 -0.019 0.000 0.996 68 Q CA 1.891 57.683 55.803 -0.020 0.000 0.851 68 Q CB -0.618 28.107 28.738 -0.023 0.000 0.921 68 Q HN 0.409 nan 8.270 nan 0.000 0.418 69 M N -0.729 118.857 119.600 -0.022 0.000 2.089 69 M HA -0.205 4.276 4.480 0.000 0.000 0.257 69 M C 1.707 177.996 176.300 -0.019 0.000 1.071 69 M CA 1.779 57.066 55.300 -0.021 0.000 1.096 69 M CB -0.381 32.205 32.600 -0.024 0.000 1.330 69 M HN 0.319 nan 8.290 nan 0.000 0.403 70 M N -0.363 119.225 119.600 -0.021 0.000 2.108 70 M HA -0.237 4.243 4.480 0.000 0.000 0.261 70 M C 1.991 178.284 176.300 -0.012 0.000 1.066 70 M CA 1.842 57.131 55.300 -0.019 0.000 1.107 70 M CB -1.189 31.397 32.600 -0.024 0.000 1.356 70 M HN 0.343 nan 8.290 nan 0.000 0.406 71 K N 0.079 120.473 120.400 -0.010 0.000 2.007 71 K HA -0.110 4.211 4.320 0.000 0.000 0.206 71 K C 1.543 178.140 176.600 -0.006 0.000 1.047 71 K CA 1.167 57.451 56.287 -0.005 0.000 0.937 71 K CB -0.276 32.221 32.500 -0.004 0.000 0.718 71 K HN 0.194 nan 8.250 nan 0.000 0.438 72 D N 0.898 121.292 120.400 -0.009 0.000 2.271 72 D HA -0.142 4.498 4.640 0.000 0.000 0.207 72 D C 0.986 177.280 176.300 -0.009 0.000 0.983 72 D CA 0.958 54.953 54.000 -0.009 0.000 0.878 72 D CB 0.039 40.832 40.800 -0.012 0.000 0.920 72 D HN -0.005 nan 8.370 nan 0.000 0.479 73 L N -0.135 121.082 121.223 -0.010 0.000 2.928 73 L HA 0.331 4.671 4.340 0.000 0.000 0.246 73 L C 0.789 177.655 176.870 -0.007 0.000 1.239 73 L CA -0.075 54.758 54.840 -0.010 0.000 1.035 73 L CB -0.246 41.805 42.059 -0.014 0.000 1.360 73 L HN 0.023 nan 8.230 nan 0.000 0.529 74 G N 1.560 110.357 108.800 -0.005 0.000 2.332 74 G HA2 -0.280 3.680 3.960 0.000 0.000 0.277 74 G HA3 -0.280 3.680 3.960 0.000 0.000 0.277 74 G C 0.063 174.962 174.900 -0.000 0.000 0.884 74 G CA 0.743 45.842 45.100 -0.001 0.000 1.251 74 G HN 0.396 nan 8.290 nan 0.000 0.462 75 I N 0.048 120.618 120.570 -0.001 0.000 2.533 75 I HA 0.341 4.512 4.170 0.000 0.000 0.290 75 I C -0.350 175.770 176.117 0.004 0.000 1.056 75 I CA -1.008 60.292 61.300 -0.000 0.000 1.057 75 I CB 1.903 39.898 38.000 -0.008 0.000 1.240 75 I HN 0.043 nan 8.210 nan 0.000 0.423 76 E N 5.513 125.721 120.200 0.013 0.000 2.222 76 E HA 0.446 4.796 4.350 0.000 0.000 0.272 76 E C -2.370 174.245 176.600 0.026 0.000 0.982 76 E CA -1.975 54.443 56.400 0.031 0.000 0.842 76 E CB 0.906 30.635 29.700 0.048 0.000 1.144 76 E HN 0.258 nan 8.360 nan 0.000 0.397 77 P HA 0.083 nan 4.420 nan 0.000 0.271 77 P C -0.769 176.551 177.300 0.033 0.000 1.226 77 P CA -0.068 63.014 63.100 -0.030 0.000 0.765 77 P CB 0.487 32.220 31.700 0.055 0.000 0.835 78 V N 4.782 124.634 119.914 -0.103 0.000 2.481 78 V HA 0.450 4.570 4.120 0.000 0.000 0.286 78 V C -0.116 175.931 176.094 -0.078 0.000 1.042 78 V CA -0.229 62.077 62.300 0.010 0.000 0.928 78 V CB 0.481 32.299 31.823 -0.008 0.000 0.986 78 V HN 0.338 nan 8.190 nan 0.000 0.462 79 F N 2.407 122.368 119.950 0.019 0.000 2.563 79 F HA 0.585 5.112 4.527 0.000 0.000 0.316 79 F C 0.800 176.620 175.800 0.033 0.000 1.076 79 F CA -0.928 57.092 58.000 0.034 0.000 0.921 79 F CB 2.331 41.357 39.000 0.043 0.000 1.209 79 F HN 0.318 nan 8.300 nan 0.000 0.462 80 K N -0.035 120.477 120.400 0.187 0.000 2.436 80 K HA 0.169 4.489 4.320 0.000 0.000 0.198 80 K C -0.482 176.190 176.600 0.121 0.000 1.174 80 K CA -0.032 56.326 56.287 0.118 0.000 0.951 80 K CB 0.393 32.940 32.500 0.078 0.000 1.040 80 K HN 0.704 nan 8.250 nan 0.000 0.536 81 N N -0.479 118.322 118.700 0.169 0.000 3.996 81 N HA -0.131 4.609 4.740 0.000 0.000 0.296 81 N C -0.273 175.333 175.510 0.161 0.000 2.150 81 N CA 0.855 54.013 53.050 0.180 0.000 2.698 81 N CB -0.342 38.230 38.487 0.142 0.000 0.443 81 N HN 0.535 nan 8.380 nan 0.000 0.615 82 G N 1.258 110.188 108.800 0.217 0.000 4.554 82 G HA2 0.139 4.100 3.960 0.000 0.000 0.210 82 G HA3 0.139 4.100 3.960 0.000 0.000 0.210 82 G C -0.125 174.800 174.900 0.043 0.000 0.674 82 G CA 0.548 45.834 45.100 0.309 0.000 0.801 82 G HN 0.859 nan 8.290 nan 0.000 0.555 83 H N -1.240 117.935 119.070 0.175 0.000 2.825 83 H HA 0.163 4.719 4.556 0.000 0.000 0.248 83 H C -0.467 174.886 175.328 0.042 0.000 1.420 83 H CA -0.839 55.291 56.048 0.138 0.000 1.081 83 H CB 0.210 29.956 29.762 -0.027 0.000 1.705 83 H HN 0.328 nan 8.280 nan 0.000 0.480 84 R N 2.019 122.448 120.500 -0.118 0.000 2.543 84 R HA 0.420 4.760 4.340 0.000 0.000 0.277 84 R C -0.919 175.210 176.300 -0.284 0.000 1.074 84 R CA -0.329 55.399 56.100 -0.620 0.000 1.076 84 R CB 0.564 30.408 30.300 -0.760 0.000 0.993 84 R HN 0.141 nan 8.270 nan 0.000 0.459 85 V N 2.328 122.087 119.914 -0.259 0.000 2.716 85 V HA 0.257 4.377 4.120 0.000 0.000 0.304 85 V C 0.145 176.163 176.094 -0.126 0.000 1.053 85 V CA -0.465 61.756 62.300 -0.131 0.000 0.984 85 V CB 1.959 33.736 31.823 -0.076 0.000 1.021 85 V HN 0.912 nan 8.190 nan 0.000 0.467 86 T N 2.812 117.322 114.554 -0.073 0.000 3.064 86 T HA 0.308 4.658 4.350 0.000 0.000 0.367 86 T C -0.523 174.209 174.700 0.054 0.000 1.202 86 T CA -0.663 61.424 62.100 -0.021 0.000 1.133 86 T CB 0.104 68.975 68.868 0.005 0.000 1.074 86 T HN 0.944 nan 8.240 nan 0.000 0.519 87 D N 0.775 121.203 120.400 0.046 0.000 2.354 87 D HA 0.216 4.857 4.640 0.000 0.000 0.247 87 D C 1.419 177.809 176.300 0.151 0.000 1.138 87 D CA -0.623 53.438 54.000 0.101 0.000 0.958 87 D CB 0.931 41.758 40.800 0.045 0.000 1.144 87 D HN 0.235 nan 8.370 nan 0.000 0.458 88 E N 1.050 121.364 120.200 0.191 0.000 2.082 88 E HA -0.412 3.938 4.350 0.000 0.000 0.215 88 E C 1.683 178.280 176.600 -0.005 0.000 1.048 88 E CA 2.551 58.975 56.400 0.040 0.000 0.869 88 E CB -0.224 29.510 29.700 0.058 0.000 0.773 88 E HN 0.611 nan 8.360 nan 0.000 0.466 89 K N -1.207 119.198 120.400 0.007 0.000 2.152 89 K HA -0.139 4.181 4.320 0.000 0.000 0.206 89 K C 2.018 178.608 176.600 -0.016 0.000 1.048 89 K CA 1.915 58.195 56.287 -0.011 0.000 0.933 89 K CB -0.301 32.196 32.500 -0.005 0.000 0.721 89 K HN 0.231 nan 8.250 nan 0.000 0.447 90 T N 0.679 115.230 114.554 -0.005 0.000 2.812 90 T HA -0.121 4.230 4.350 0.000 0.000 0.264 90 T C 1.577 176.266 174.700 -0.018 0.000 1.042 90 T CA 1.322 63.413 62.100 -0.016 0.000 1.140 90 T CB -0.177 68.679 68.868 -0.021 0.000 0.870 90 T HN 0.227 nan 8.240 nan 0.000 0.445 91 M N 1.881 121.477 119.600 -0.007 0.000 2.108 91 M HA -0.068 4.412 4.480 0.000 0.000 0.261 91 M C 1.951 178.222 176.300 -0.050 0.000 1.066 91 M CA 1.613 56.899 55.300 -0.022 0.000 1.107 91 M CB -0.514 32.053 32.600 -0.054 0.000 1.356 91 M HN 0.190 nan 8.290 nan 0.000 0.406 92 E N -0.336 119.826 120.200 -0.064 0.000 2.118 92 E HA -0.197 4.154 4.350 0.000 0.000 0.195 92 E C 2.020 178.590 176.600 -0.049 0.000 0.992 92 E CA 1.730 58.087 56.400 -0.072 0.000 0.804 92 E CB -0.348 29.308 29.700 -0.073 0.000 0.741 92 E HN 0.593 nan 8.360 nan 0.000 0.458 93 I N 0.301 120.848 120.570 -0.038 0.000 2.406 93 I HA -0.194 3.977 4.170 0.000 0.000 0.249 93 I C 2.283 178.384 176.117 -0.027 0.000 1.122 93 I CA 0.406 61.687 61.300 -0.031 0.000 1.431 93 I CB -0.025 37.958 38.000 -0.028 0.000 1.087 93 I HN -0.028 nan 8.210 nan 0.000 0.424 94 V N 0.974 120.872 119.914 -0.025 0.000 2.261 94 V HA -0.315 3.805 4.120 0.000 0.000 0.246 94 V C 2.524 178.613 176.094 -0.008 0.000 1.047 94 V CA 2.304 64.594 62.300 -0.017 0.000 1.015 94 V CB -0.596 31.219 31.823 -0.013 0.000 0.642 94 V HN 0.505 nan 8.190 nan 0.000 0.446 95 E N -0.491 119.701 120.200 -0.013 0.000 2.160 95 E HA -0.301 4.049 4.350 0.000 0.000 0.195 95 E C 2.192 178.786 176.600 -0.009 0.000 0.991 95 E CA 1.873 58.268 56.400 -0.009 0.000 0.810 95 E CB -0.157 29.525 29.700 -0.030 0.000 0.742 95 E HN 0.587 nan 8.360 nan 0.000 0.466 96 M N -0.153 119.435 119.600 -0.021 0.000 2.099 96 M HA -0.133 4.347 4.480 0.000 0.000 0.262 96 M C 2.011 178.301 176.300 -0.016 0.000 1.067 96 M CA 1.207 56.494 55.300 -0.021 0.000 1.124 96 M CB 0.188 32.771 32.600 -0.028 0.000 1.353 96 M HN 0.069 nan 8.290 nan 0.000 0.410 97 V N 0.564 120.468 119.914 -0.016 0.000 2.307 97 V HA -0.257 3.863 4.120 0.000 0.000 0.245 97 V C 2.309 178.395 176.094 -0.014 0.000 1.045 97 V CA 1.589 63.878 62.300 -0.020 0.000 1.024 97 V CB -0.728 31.081 31.823 -0.024 0.000 0.651 97 V HN 0.501 nan 8.190 nan 0.000 0.449 98 L N -0.423 120.808 121.223 0.013 0.000 1.994 98 L HA -0.161 4.179 4.340 0.000 0.000 0.208 98 L C 2.422 179.341 176.870 0.083 0.000 1.071 98 L CA 1.421 56.300 54.840 0.065 0.000 0.745 98 L CB -0.485 41.642 42.059 0.114 0.000 0.892 98 L HN 0.200 nan 8.230 nan 0.000 0.431 99 V N -0.661 119.289 119.914 0.060 0.000 2.379 99 V HA -0.068 4.052 4.120 0.000 0.000 0.243 99 V C 2.393 178.499 176.094 0.020 0.000 1.035 99 V CA 1.768 64.101 62.300 0.055 0.000 1.035 99 V CB -0.812 31.030 31.823 0.031 0.000 0.673 99 V HN 0.528 nan 8.190 nan 0.000 0.457 100 G N -0.963 107.838 108.800 0.000 0.000 2.623 100 G HA2 -0.115 3.846 3.960 0.000 0.000 0.214 100 G HA3 -0.115 3.846 3.960 0.000 0.000 0.214 100 G C 1.475 176.363 174.900 -0.021 0.000 1.138 100 G CA 0.885 45.979 45.100 -0.011 0.000 0.794 100 G HN 0.471 nan 8.290 nan 0.000 0.535 101 K N -0.594 119.787 120.400 -0.031 0.000 2.401 101 K HA 0.364 4.685 4.320 0.000 0.000 0.230 101 K C 2.171 178.723 176.600 -0.079 0.000 1.183 101 K CA -0.258 56.001 56.287 -0.047 0.000 0.798 101 K CB -0.144 32.328 32.500 -0.046 0.000 1.455 101 K HN 0.058 nan 8.250 nan 0.000 0.430 102 I N 2.484 122.980 120.570 -0.124 0.000 2.127 102 I HA -0.342 3.828 4.170 0.000 0.000 0.241 102 I C 2.418 178.341 176.117 -0.322 0.000 1.075 102 I CA 1.507 62.663 61.300 -0.239 0.000 1.334 102 I CB -0.554 37.250 38.000 -0.327 0.000 1.040 102 I HN 0.456 nan 8.210 nan 0.000 0.405 103 N N 1.519 120.033 118.700 -0.309 0.000 2.037 103 N HA -0.246 4.494 4.740 0.000 0.000 0.196 103 N C 1.707 177.216 175.510 -0.003 0.000 1.034 103 N CA 1.802 54.812 53.050 -0.068 0.000 0.861 103 N CB -0.018 38.598 38.487 0.215 0.000 1.039 103 N HN 0.234 nan 8.380 nan 0.000 0.427 104 K N 1.000 121.394 120.400 -0.011 0.000 2.288 104 K HA -0.032 4.288 4.320 0.000 0.000 0.201 104 K C 1.866 178.464 176.600 -0.004 0.000 1.048 104 K CA 0.645 56.932 56.287 0.001 0.000 0.956 104 K CB -0.132 32.365 32.500 -0.004 0.000 0.746 104 K HN 0.527 nan 8.250 nan 0.000 0.461 105 E N 0.713 120.901 120.200 -0.020 0.000 2.072 105 E HA -0.085 4.265 4.350 0.000 0.000 0.191 105 E C 2.111 178.727 176.600 0.026 0.000 0.985 105 E CA 0.748 57.144 56.400 -0.007 0.000 0.801 105 E CB -0.239 29.447 29.700 -0.023 0.000 0.750 105 E HN 0.206 nan 8.360 nan 0.000 0.452 106 I N 1.027 121.622 120.570 0.042 0.000 2.226 106 I HA -0.251 3.919 4.170 0.000 0.000 0.245 106 I C 2.366 178.529 176.117 0.077 0.000 1.100 106 I CA 0.811 62.173 61.300 0.104 0.000 1.374 106 I CB -0.183 37.908 38.000 0.153 0.000 1.057 106 I HN -0.031 nan 8.210 nan 0.000 0.413 107 V N 0.387 120.334 119.914 0.056 0.000 2.407 107 V HA -0.313 3.807 4.120 0.000 0.000 0.248 107 V C 2.365 178.473 176.094 0.023 0.000 1.055 107 V CA 1.736 64.061 62.300 0.042 0.000 1.049 107 V CB -0.540 31.302 31.823 0.033 0.000 0.662 107 V HN 0.478 nan 8.190 nan 0.000 0.455 108 M N 0.324 119.932 119.600 0.014 0.000 2.077 108 M HA -0.182 4.298 4.480 0.000 0.000 0.261 108 M C 2.074 178.361 176.300 -0.020 0.000 1.070 108 M CA 2.043 57.340 55.300 -0.005 0.000 1.125 108 M CB -0.902 31.694 32.600 -0.007 0.000 1.339 108 M HN 0.434 nan 8.290 nan 0.000 0.409 109 N N 0.196 118.902 118.700 0.009 0.000 2.061 109 N HA -0.204 4.536 4.740 0.000 0.000 0.193 109 N C 1.869 177.382 175.510 0.006 0.000 1.030 109 N CA 1.562 54.623 53.050 0.018 0.000 0.856 109 N CB -0.123 38.425 38.487 0.101 0.000 1.023 109 N HN 0.314 nan 8.380 nan 0.000 0.424 110 L N 0.662 121.909 121.223 0.040 0.000 1.994 110 L HA -0.137 4.203 4.340 0.000 0.000 0.208 110 L C 1.354 178.225 176.870 0.001 0.000 1.071 110 L CA 0.924 55.789 54.840 0.042 0.000 0.745 110 L CB -0.434 41.645 42.059 0.034 0.000 0.892 110 L HN 0.223 nan 8.230 nan 0.000 0.431 111 N N 0.061 118.754 118.700 -0.011 0.000 2.626 111 N HA -0.098 4.642 4.740 0.000 0.000 0.193 111 N C 1.296 176.763 175.510 -0.072 0.000 1.213 111 N CA 0.559 53.600 53.050 -0.016 0.000 0.914 111 N CB 0.052 38.541 38.487 0.003 0.000 0.994 111 N HN 0.158 nan 8.380 nan 0.000 0.447 112 L N -0.118 120.994 121.223 -0.184 0.000 2.554 112 L HA 0.096 4.436 4.340 0.000 0.000 0.225 112 L C 0.514 177.094 176.870 -0.484 0.000 1.104 112 L CA 0.949 55.576 54.840 -0.355 0.000 0.866 112 L CB 0.011 41.768 42.059 -0.502 0.000 1.047 112 L HN 0.195 nan 8.230 nan 0.000 0.468 113 H N -1.787 117.296 119.070 0.021 0.000 2.750 113 H HA 0.480 5.036 4.556 0.000 0.000 0.252 113 H C 1.262 176.605 175.328 0.025 0.000 1.176 113 H CA 0.366 56.427 56.048 0.021 0.000 0.987 113 H CB 0.520 30.282 29.762 0.000 0.000 1.810 113 H HN 0.123 nan 8.280 nan 0.000 0.630 114 G N 0.561 109.421 108.800 0.099 0.000 2.175 114 G HA2 -0.295 3.665 3.960 0.000 0.000 0.244 114 G HA3 -0.295 3.665 3.960 0.000 0.000 0.244 114 G C 1.516 176.451 174.900 0.058 0.000 0.982 114 G CA 0.284 45.442 45.100 0.096 0.000 0.641 114 G HN 0.577 nan 8.290 nan 0.000 0.527 115 G N 0.371 109.188 108.800 0.028 0.000 2.559 115 G HA2 0.140 4.100 3.960 0.000 0.000 0.216 115 G HA3 0.140 4.100 3.960 0.000 0.000 0.216 115 G C 1.034 175.954 174.900 0.033 0.000 1.126 115 G CA 0.754 45.855 45.100 0.003 0.000 0.778 115 G HN 1.126 nan 8.290 nan 0.000 0.543 116 R N -0.813 119.725 120.500 0.064 0.000 3.225 116 R HA -0.170 4.170 4.340 0.000 0.000 0.245 116 R C 0.343 176.761 176.300 0.195 0.000 0.928 116 R CA 0.341 56.522 56.100 0.134 0.000 0.632 116 R CB -2.366 27.986 30.300 0.087 0.000 1.038 116 R HN 0.504 nan 8.270 nan 0.000 0.461 117 A N 0.739 123.628 122.820 0.115 0.000 2.310 117 A HA 0.635 4.955 4.320 0.000 0.000 0.299 117 A C 0.453 178.072 177.584 0.060 0.000 1.147 117 A CA -0.202 51.889 52.037 0.090 0.000 0.818 117 A CB 1.451 20.482 19.000 0.053 0.000 1.096 117 A HN 0.510 nan 8.150 nan 0.000 0.495 118 V N 1.011 120.940 119.914 0.026 0.000 2.531 118 V HA 0.853 4.973 4.120 0.000 0.000 0.301 118 V C 0.170 176.257 176.094 -0.012 0.000 1.034 118 V CA 0.128 62.407 62.300 -0.034 0.000 0.865 118 V CB 1.216 32.947 31.823 -0.153 0.000 0.995 118 V HN 1.324 nan 8.190 nan 0.000 0.424 119 G N 5.420 114.221 108.800 0.001 0.000 2.395 119 G HA2 0.714 4.674 3.960 0.000 0.000 0.283 119 G HA3 0.714 4.674 3.960 0.000 0.000 0.283 119 G C -0.538 174.366 174.900 0.007 0.000 1.178 119 G CA -0.172 44.944 45.100 0.026 0.000 0.837 119 G HN 1.694 nan 8.290 nan 0.000 0.518 120 I N -1.305 119.272 120.570 0.012 0.000 3.352 120 I HA 0.827 4.997 4.170 0.000 0.000 0.316 120 I C -0.276 175.842 176.117 0.002 0.000 1.214 120 I CA -1.299 59.999 61.300 -0.003 0.000 0.934 120 I CB 1.864 39.852 38.000 -0.020 0.000 1.310 120 I HN 0.713 nan 8.210 nan 0.000 0.475 121 C N -0.817 118.480 119.300 -0.005 0.000 3.336 121 C HA 0.765 5.225 4.460 0.000 0.000 0.352 121 C C 1.588 176.573 174.990 -0.009 0.000 1.567 121 C CA 0.166 59.179 59.018 -0.007 0.000 1.328 121 C CB 0.831 28.575 27.740 0.006 0.000 1.922 121 C HN 1.149 nan 8.230 nan 0.000 0.439 122 G N 0.098 108.896 108.800 -0.004 0.000 2.501 122 G HA2 -0.116 3.844 3.960 0.000 0.000 0.220 122 G HA3 -0.116 3.844 3.960 0.000 0.000 0.220 122 G C 1.381 176.288 174.900 0.012 0.000 1.114 122 G CA 0.790 45.893 45.100 0.005 0.000 0.757 122 G HN 0.869 nan 8.290 nan 0.000 0.559 123 K N 0.327 120.733 120.400 0.010 0.000 2.155 123 K HA -0.012 4.308 4.320 0.000 0.000 0.203 123 K C 0.086 176.686 176.600 0.001 0.000 1.052 123 K CA 0.305 56.597 56.287 0.008 0.000 0.948 123 K CB 0.045 32.544 32.500 -0.002 0.000 0.728 123 K HN 0.231 nan 8.250 nan 0.000 0.448 124 D N 1.747 122.144 120.400 -0.005 0.000 2.426 124 D HA -0.075 4.565 4.640 0.000 0.000 0.261 124 D C 0.248 176.544 176.300 -0.007 0.000 1.245 124 D CA 0.631 54.625 54.000 -0.010 0.000 0.917 124 D CB 1.016 41.806 40.800 -0.016 0.000 1.123 124 D HN 0.034 nan 8.370 nan 0.000 0.508 125 S N 3.168 118.865 115.700 -0.004 0.000 3.533 125 S HA -0.303 4.167 4.470 0.000 0.000 0.347 125 S C 0.251 174.854 174.600 0.004 0.000 1.101 125 S CA 1.163 59.363 58.200 0.000 0.000 1.009 125 S CB -1.095 62.105 63.200 -0.000 0.000 0.916 125 S HN 0.700 nan 8.310 nan 0.000 0.496 126 K N -1.756 118.647 120.400 0.005 0.000 3.077 126 K HA -0.245 4.075 4.320 0.000 0.000 0.264 126 K C 0.696 177.300 176.600 0.006 0.000 1.008 126 K CA 0.853 57.146 56.287 0.010 0.000 0.740 126 K CB -1.986 30.522 32.500 0.013 0.000 1.273 126 K HN 0.519 nan 8.250 nan 0.000 0.477 127 L N 0.511 121.734 121.223 -0.000 0.000 2.013 127 L HA -0.051 4.290 4.340 0.000 0.000 0.212 127 L C 0.983 177.849 176.870 -0.006 0.000 1.073 127 L CA 1.957 56.792 54.840 -0.008 0.000 0.753 127 L CB 0.130 42.180 42.059 -0.016 0.000 0.890 127 L HN 0.378 nan 8.230 nan 0.000 0.432 128 I N 0.451 121.021 120.570 -0.000 0.000 2.437 128 I HA 0.199 4.369 4.170 0.000 0.000 0.279 128 I C -0.900 175.223 176.117 0.011 0.000 1.028 128 I CA -0.660 60.641 61.300 0.002 0.000 1.142 128 I CB 1.461 39.462 38.000 0.002 0.000 1.266 128 I HN -0.313 nan 8.210 nan 0.000 0.461 129 V N 5.968 125.883 119.914 0.003 0.000 2.432 129 V HA 0.591 4.711 4.120 0.000 0.000 0.271 129 V C 0.621 176.700 176.094 -0.026 0.000 1.046 129 V CA -0.126 62.175 62.300 0.002 0.000 0.945 129 V CB 1.130 32.952 31.823 -0.002 0.000 0.992 129 V HN 0.831 nan 8.190 nan 0.000 0.471 130 A N 5.034 127.827 122.820 -0.046 0.000 2.387 130 A HA 1.009 5.329 4.320 0.000 0.000 0.298 130 A C -0.413 176.978 177.584 -0.323 0.000 1.165 130 A CA -0.681 51.267 52.037 -0.148 0.000 0.814 130 A CB 1.699 20.627 19.000 -0.119 0.000 1.357 130 A HN 0.904 nan 8.150 nan 0.000 0.443 131 E N -0.185 119.746 120.200 -0.449 0.000 2.433 131 E HA 0.530 4.880 4.350 0.000 0.000 0.278 131 E C -1.152 175.101 176.600 -0.579 0.000 0.976 131 E CA -1.089 54.991 56.400 -0.534 0.000 0.793 131 E CB 0.984 30.543 29.700 -0.235 0.000 1.311 131 E HN 0.309 nan 8.360 nan 0.000 0.460 132 K N 1.153 121.286 120.400 -0.445 0.000 2.491 132 K HA -0.041 4.279 4.320 0.000 0.000 0.279 132 K C -0.515 176.031 176.600 -0.091 0.000 1.026 132 K CA 0.288 56.486 56.287 -0.148 0.000 1.070 132 K CB 0.395 32.883 32.500 -0.019 0.000 0.887 132 K HN 0.418 nan 8.250 nan 0.000 0.481 133 E N 2.375 122.552 120.200 -0.037 0.000 2.223 133 E HA 0.106 4.456 4.350 0.000 0.000 0.282 133 E C -0.450 176.151 176.600 0.003 0.000 1.046 133 E CA 0.258 56.647 56.400 -0.018 0.000 0.857 133 E CB 0.846 30.543 29.700 -0.006 0.000 1.055 133 E HN 0.591 nan 8.360 nan 0.000 0.409 134 T N 4.375 118.938 114.554 0.014 0.000 3.040 134 T HA 0.016 4.367 4.350 0.000 0.000 0.266 134 T C 1.188 175.927 174.700 0.065 0.000 1.005 134 T CA 0.113 62.230 62.100 0.028 0.000 0.906 134 T CB 0.082 68.954 68.868 0.005 0.000 1.082 134 T HN 0.519 nan 8.240 nan 0.000 0.531 135 K N 1.031 121.495 120.400 0.107 0.000 2.160 135 K HA -0.167 4.153 4.320 0.000 0.000 0.206 135 K C 0.927 177.611 176.600 0.140 0.000 1.047 135 K CA 1.635 58.001 56.287 0.132 0.000 0.930 135 K CB -0.360 32.246 32.500 0.178 0.000 0.720 135 K HN 0.323 nan 8.250 nan 0.000 0.450 136 H N 0.217 119.285 119.070 -0.004 0.000 2.542 136 H HA 0.340 4.896 4.556 0.000 0.000 0.283 136 H C 0.378 175.706 175.328 0.000 0.000 1.059 136 H CA 0.314 56.362 56.048 -0.001 0.000 1.162 136 H CB 0.811 30.578 29.762 0.008 0.000 1.539 136 H HN 0.566 nan 8.280 nan 0.000 0.543 137 G N 0.419 109.279 108.800 0.101 0.000 2.699 137 G HA2 -0.228 3.732 3.960 0.000 0.000 0.686 137 G HA3 -0.228 3.732 3.960 0.000 0.000 0.686 137 G C -0.831 174.088 174.900 0.031 0.000 1.301 137 G CA -0.595 44.534 45.100 0.049 0.000 0.816 137 G HN 0.298 nan 8.290 nan 0.000 0.595 138 D N 0.387 120.786 120.400 -0.002 0.000 2.359 138 D HA 0.183 4.823 4.640 0.000 0.000 0.273 138 D C 1.740 178.014 176.300 -0.043 0.000 1.362 138 D CA 0.454 54.432 54.000 -0.037 0.000 1.010 138 D CB -0.400 40.367 40.800 -0.055 0.000 1.090 138 D HN 0.889 nan 8.370 nan 0.000 0.521 139 I N 0.981 121.523 120.570 -0.046 0.000 3.877 139 I HA 0.513 4.683 4.170 0.000 0.000 0.332 139 I C 0.865 176.924 176.117 -0.097 0.000 1.525 139 I CA -0.406 60.865 61.300 -0.047 0.000 1.146 139 I CB 0.097 38.088 38.000 -0.015 0.000 1.137 139 I HN 0.389 nan 8.210 nan 0.000 0.424 140 G N 1.601 110.292 108.800 -0.182 0.000 2.428 140 G HA2 -0.229 3.731 3.960 0.000 0.000 0.202 140 G HA3 -0.229 3.731 3.960 0.000 0.000 0.202 140 G C -0.821 173.829 174.900 -0.418 0.000 1.247 140 G CA -0.476 44.434 45.100 -0.318 0.000 1.020 140 G HN 0.251 nan 8.290 nan 0.000 0.529 141 Y N 0.693 120.927 120.300 -0.111 0.000 2.930 141 Y HA 0.471 5.022 4.550 0.000 0.000 0.386 141 Y C 0.987 176.933 175.900 0.077 0.000 1.185 141 Y CA -0.273 57.741 58.100 -0.143 0.000 1.922 141 Y CB 0.216 38.417 38.460 -0.433 0.000 2.006 141 Y HN 0.382 nan 8.280 nan 0.000 0.431 142 V N 0.855 120.878 119.914 0.182 0.000 2.427 142 V HA 0.742 4.862 4.120 0.000 0.000 0.286 142 V C 0.643 176.854 176.094 0.194 0.000 1.034 142 V CA -0.629 61.757 62.300 0.142 0.000 0.893 142 V CB 1.207 33.049 31.823 0.031 0.000 0.982 142 V HN 0.608 nan 8.190 nan 0.000 0.452 143 G N 3.795 112.688 108.800 0.155 0.000 2.685 143 G HA2 0.788 4.748 3.960 0.000 0.000 0.298 143 G HA3 0.788 4.748 3.960 0.000 0.000 0.298 143 G C -1.109 173.779 174.900 -0.021 0.000 1.277 143 G CA -0.918 44.196 45.100 0.023 0.000 0.986 143 G HN 0.759 nan 8.290 nan 0.000 0.487 144 K N -0.704 119.649 120.400 -0.078 0.000 2.371 144 K HA 0.656 4.976 4.320 0.000 0.000 0.251 144 K C -1.018 175.541 176.600 -0.067 0.000 0.934 144 K CA -0.839 55.416 56.287 -0.053 0.000 0.798 144 K CB 2.541 35.012 32.500 -0.048 0.000 1.204 144 K HN 0.209 nan 8.250 nan 0.000 0.427 145 V N 3.330 123.220 119.914 -0.041 0.000 2.529 145 V HA 0.004 4.124 4.120 0.000 0.000 0.292 145 V C 1.253 177.322 176.094 -0.042 0.000 1.028 145 V CA 0.074 62.351 62.300 -0.038 0.000 1.074 145 V CB 0.748 32.557 31.823 -0.022 0.000 0.958 145 V HN 0.958 nan 8.190 nan 0.000 0.481 146 K N 3.638 124.009 120.400 -0.049 0.000 2.335 146 K HA 0.251 4.571 4.320 0.000 0.000 0.195 146 K C 0.580 177.166 176.600 -0.025 0.000 1.058 146 K CA 0.384 56.646 56.287 -0.042 0.000 0.988 146 K CB 0.372 32.840 32.500 -0.054 0.000 0.880 146 K HN 0.653 nan 8.250 nan 0.000 0.513 147 K N 0.070 120.458 120.400 -0.020 0.000 2.610 147 K HA 0.188 4.508 4.320 0.000 0.000 0.267 147 K C -2.013 174.582 176.600 -0.007 0.000 0.943 147 K CA -0.697 55.584 56.287 -0.010 0.000 0.862 147 K CB 2.059 34.556 32.500 -0.006 0.000 1.376 147 K HN -0.150 nan 8.250 nan 0.000 0.412 148 V N 3.610 123.521 119.914 -0.004 0.000 2.409 148 V HA 0.380 4.500 4.120 0.000 0.000 0.291 148 V C -0.725 175.370 176.094 0.001 0.000 1.020 148 V CA -0.916 61.381 62.300 -0.005 0.000 0.848 148 V CB 1.635 33.452 31.823 -0.010 0.000 0.990 148 V HN 0.648 nan 8.190 nan 0.000 0.430 149 N N 7.093 125.794 118.700 0.000 0.000 2.817 149 N HA 0.262 5.002 4.740 0.000 0.000 0.234 149 N C -2.034 173.476 175.510 -0.001 0.000 1.066 149 N CA -1.170 51.886 53.050 0.009 0.000 0.926 149 N CB 1.883 40.377 38.487 0.012 0.000 1.176 149 N HN 0.455 nan 8.380 nan 0.000 0.506 150 P HA 0.036 nan 4.420 nan 0.000 0.249 150 P C 0.413 177.683 177.300 -0.049 0.000 1.241 150 P CA 0.406 63.461 63.100 -0.074 0.000 0.781 150 P CB 0.634 32.252 31.700 -0.136 0.000 1.088 151 E N 0.494 120.728 120.200 0.056 0.000 2.070 151 E HA -0.191 4.160 4.350 0.000 0.000 0.197 151 E C 1.828 178.471 176.600 0.071 0.000 1.004 151 E CA 0.982 57.452 56.400 0.116 0.000 0.805 151 E CB -1.211 28.538 29.700 0.082 0.000 0.744 151 E HN 0.216 nan 8.360 nan 0.000 0.451 152 I N 0.397 120.980 120.570 0.021 0.000 2.264 152 I HA -0.229 3.941 4.170 0.000 0.000 0.248 152 I C 1.761 177.875 176.117 -0.004 0.000 1.111 152 I CA 1.387 62.692 61.300 0.009 0.000 1.382 152 I CB -0.142 37.853 38.000 -0.009 0.000 1.060 152 I HN 0.087 nan 8.210 nan 0.000 0.418 153 L N -0.602 120.586 121.223 -0.058 0.000 2.093 153 L HA -0.202 4.138 4.340 0.000 0.000 0.208 153 L C 2.590 179.415 176.870 -0.075 0.000 1.085 153 L CA 0.988 55.772 54.840 -0.094 0.000 0.755 153 L CB -1.089 40.867 42.059 -0.172 0.000 0.904 153 L HN 0.339 nan 8.230 nan 0.000 0.435 154 H N -0.104 118.981 119.070 0.024 0.000 2.357 154 H HA -0.017 4.539 4.556 0.000 0.000 0.301 154 H C 2.311 177.661 175.328 0.036 0.000 1.082 154 H CA 1.334 57.398 56.048 0.026 0.000 1.342 154 H CB -0.079 29.695 29.762 0.021 0.000 1.389 154 H HN 0.318 nan 8.280 nan 0.000 0.511 155 A N 0.850 123.764 122.820 0.157 0.000 1.972 155 A HA -0.104 4.216 4.320 0.000 0.000 0.219 155 A C 2.662 180.327 177.584 0.136 0.000 1.169 155 A CA 1.058 53.166 52.037 0.118 0.000 0.635 155 A CB -0.687 18.362 19.000 0.082 0.000 0.810 155 A HN 0.257 nan 8.150 nan 0.000 0.446 156 L N -0.370 120.928 121.223 0.126 0.000 2.034 156 L HA -0.052 4.288 4.340 0.000 0.000 0.203 156 L C 2.603 179.596 176.870 0.206 0.000 1.074 156 L CA 1.383 56.342 54.840 0.198 0.000 0.748 156 L CB -0.536 41.586 42.059 0.106 0.000 0.905 156 L HN 0.630 nan 8.230 nan 0.000 0.439 157 I N -2.294 118.343 120.570 0.112 0.000 2.454 157 I HA -0.226 3.944 4.170 0.000 0.000 0.254 157 I C 2.043 178.187 176.117 0.045 0.000 1.156 157 I CA 1.459 62.797 61.300 0.063 0.000 1.433 157 I CB -0.402 37.619 38.000 0.035 0.000 1.082 157 I HN 0.251 nan 8.210 nan 0.000 0.432 158 E N 1.362 121.609 120.200 0.078 0.000 2.338 158 E HA -0.069 4.282 4.350 0.000 0.000 0.197 158 E C 1.003 177.617 176.600 0.023 0.000 1.007 158 E CA 0.744 57.176 56.400 0.053 0.000 0.849 158 E CB 0.070 29.814 29.700 0.074 0.000 0.774 158 E HN 0.576 nan 8.360 nan 0.000 0.506 159 N N 0.645 119.364 118.700 0.032 0.000 2.275 159 N HA -0.013 4.728 4.740 0.000 0.000 0.236 159 N C -0.721 174.598 175.510 -0.318 0.000 1.154 159 N CA 0.176 53.190 53.050 -0.059 0.000 0.866 159 N CB 0.965 39.509 38.487 0.095 0.000 1.093 159 N HN 0.011 nan 8.380 nan 0.000 0.515 160 D N 0.222 120.498 120.400 -0.207 0.000 2.835 160 D HA -0.205 4.435 4.640 0.000 0.000 0.230 160 D C -1.227 174.880 176.300 -0.322 0.000 1.130 160 D CA 0.883 54.734 54.000 -0.249 0.000 0.738 160 D CB -1.693 38.956 40.800 -0.252 0.000 1.090 160 D HN 0.373 nan 8.370 nan 0.000 0.433 161 Y N -0.621 119.674 120.300 -0.008 0.000 2.409 161 Y HA 0.578 5.128 4.550 0.000 0.000 0.339 161 Y C 1.015 176.902 175.900 -0.021 0.000 1.033 161 Y CA -1.165 56.930 58.100 -0.009 0.000 1.094 161 Y CB 1.376 39.834 38.460 -0.003 0.000 1.210 161 Y HN -0.101 nan 8.280 nan 0.000 0.456 162 I N 5.580 126.237 120.570 0.145 0.000 2.306 162 I HA 0.267 4.437 4.170 0.000 0.000 0.288 162 I C -2.439 173.713 176.117 0.059 0.000 1.036 162 I CA -2.132 59.203 61.300 0.059 0.000 1.221 162 I CB 0.961 38.969 38.000 0.013 0.000 1.385 162 I HN 0.246 nan 8.210 nan 0.000 0.472 163 P HA 0.054 nan 4.420 nan 0.000 0.268 163 P C -0.705 176.608 177.300 0.021 0.000 1.204 163 P CA 0.092 63.203 63.100 0.020 0.000 0.768 163 P CB 0.787 32.488 31.700 0.001 0.000 0.842 164 V N 6.188 126.121 119.914 0.032 0.000 2.349 164 V HA 0.343 4.463 4.120 0.000 0.000 0.284 164 V C 0.274 176.393 176.094 0.041 0.000 1.014 164 V CA -0.341 61.998 62.300 0.065 0.000 0.826 164 V CB 0.893 32.784 31.823 0.113 0.000 1.009 164 V HN 0.360 nan 8.190 nan 0.000 0.431 165 I N 4.044 124.593 120.570 -0.034 0.000 2.377 165 I HA 0.710 4.880 4.170 0.000 0.000 0.293 165 I C 0.546 176.465 176.117 -0.329 0.000 0.987 165 I CA -0.482 60.754 61.300 -0.107 0.000 1.185 165 I CB 1.789 39.735 38.000 -0.090 0.000 1.341 165 I HN 0.611 nan 8.210 nan 0.000 0.455 166 A N 7.575 130.263 122.820 -0.220 0.000 2.290 166 A HA 0.620 4.941 4.320 0.000 0.000 0.310 166 A C -2.353 175.149 177.584 -0.137 0.000 1.202 166 A CA -1.619 50.254 52.037 -0.274 0.000 0.837 166 A CB 0.123 19.180 19.000 0.095 0.000 1.139 166 A HN 0.491 nan 8.150 nan 0.000 0.509 167 P HA 0.211 nan 4.420 nan 0.000 0.235 167 P C -0.995 176.309 177.300 0.007 0.000 1.720 167 P CA 0.454 63.526 63.100 -0.047 0.000 1.003 167 P CB -0.138 31.540 31.700 -0.036 0.000 1.968 168 V N 1.287 121.210 119.914 0.015 0.000 2.531 168 V HA 0.671 4.791 4.120 0.000 0.000 0.301 168 V C 0.708 176.836 176.094 0.057 0.000 1.034 168 V CA -0.587 61.741 62.300 0.046 0.000 0.865 168 V CB 2.120 33.964 31.823 0.035 0.000 0.995 168 V HN 0.337 nan 8.190 nan 0.000 0.424 169 G N 3.127 111.990 108.800 0.106 0.000 2.471 169 G HA2 0.718 4.678 3.960 0.000 0.000 0.332 169 G HA3 0.718 4.678 3.960 0.000 0.000 0.332 169 G C -1.398 173.608 174.900 0.176 0.000 1.176 169 G CA -0.614 44.553 45.100 0.110 0.000 0.949 169 G HN 0.536 nan 8.290 nan 0.000 0.488 170 I N 0.380 121.031 120.570 0.135 0.000 2.412 170 I HA 0.688 4.859 4.170 0.000 0.000 0.296 170 I C 0.624 176.847 176.117 0.176 0.000 0.987 170 I CA -0.467 60.928 61.300 0.159 0.000 1.180 170 I CB 1.650 39.698 38.000 0.079 0.000 1.340 170 I HN 0.566 nan 8.210 nan 0.000 0.455 171 G N 4.886 113.857 108.800 0.285 0.000 2.441 171 G HA2 0.318 4.278 3.960 0.000 0.000 0.334 171 G HA3 0.318 4.278 3.960 0.000 0.000 0.334 171 G C 0.337 175.331 174.900 0.157 0.000 1.161 171 G CA -0.306 44.924 45.100 0.216 0.000 0.935 171 G HN 0.594 nan 8.290 nan 0.000 0.488 172 E N 0.824 121.081 120.200 0.096 0.000 2.118 172 E HA -0.146 4.204 4.350 0.000 0.000 0.195 172 E C 1.863 178.519 176.600 0.095 0.000 0.992 172 E CA 1.299 57.743 56.400 0.074 0.000 0.804 172 E CB -0.085 29.644 29.700 0.047 0.000 0.741 172 E HN 0.721 nan 8.360 nan 0.000 0.458 173 D N -0.419 120.063 120.400 0.136 0.000 2.403 173 D HA -0.085 4.555 4.640 0.000 0.000 0.227 173 D C 1.397 177.784 176.300 0.145 0.000 0.995 173 D CA 0.962 55.050 54.000 0.145 0.000 0.928 173 D CB -0.193 40.724 40.800 0.195 0.000 0.887 173 D HN 0.283 nan 8.370 nan 0.000 0.529 174 G N 0.367 109.246 108.800 0.133 0.000 2.304 174 G HA2 -0.335 3.625 3.960 0.000 0.000 0.252 174 G HA3 -0.335 3.625 3.960 0.000 0.000 0.252 174 G C 0.390 175.335 174.900 0.076 0.000 1.014 174 G CA 0.422 45.572 45.100 0.083 0.000 0.619 174 G HN 0.606 nan 8.290 nan 0.000 0.525 175 H N 1.842 120.945 119.070 0.054 0.000 2.745 175 H HA 0.527 5.083 4.556 0.000 0.000 0.373 175 H C 0.910 176.200 175.328 -0.063 0.000 1.226 175 H CA 1.051 57.053 56.048 -0.076 0.000 1.435 175 H CB 1.072 30.746 29.762 -0.145 0.000 1.461 175 H HN 0.550 nan 8.280 nan 0.000 0.616 176 S N 2.437 118.129 115.700 -0.013 0.000 2.549 176 S HA 0.502 4.972 4.470 0.000 0.000 0.297 176 S C -1.271 173.297 174.600 -0.053 0.000 1.115 176 S CA -0.677 57.548 58.200 0.042 0.000 1.059 176 S CB 1.240 64.404 63.200 -0.060 0.000 1.046 176 S HN 0.461 nan 8.310 nan 0.000 0.506 177 Y N 0.683 121.068 120.300 0.142 0.000 2.536 177 Y HA 0.535 5.085 4.550 0.000 0.000 0.347 177 Y C 0.287 176.234 175.900 0.079 0.000 1.000 177 Y CA -1.127 57.059 58.100 0.144 0.000 1.051 177 Y CB 1.443 39.978 38.460 0.124 0.000 1.259 177 Y HN 0.776 nan 8.280 nan 0.000 0.468 178 N N 1.402 120.229 118.700 0.212 0.000 2.518 178 N HA 0.547 5.287 4.740 0.000 0.000 0.283 178 N C -1.475 174.099 175.510 0.107 0.000 1.119 178 N CA -0.049 53.070 53.050 0.115 0.000 0.983 178 N CB 0.501 39.028 38.487 0.067 0.000 1.139 178 N HN 0.570 nan 8.380 nan 0.000 0.465 179 I N 1.670 122.278 120.570 0.063 0.000 2.569 179 I HA 0.213 4.384 4.170 0.000 0.000 0.290 179 I C -0.039 176.089 176.117 0.019 0.000 1.088 179 I CA -1.017 60.307 61.300 0.040 0.000 1.047 179 I CB 1.777 39.797 38.000 0.033 0.000 1.237 179 I HN 0.547 nan 8.210 nan 0.000 0.421 180 N N 4.105 122.812 118.700 0.013 0.000 2.359 180 N HA -0.015 4.725 4.740 0.000 0.000 0.261 180 N C 0.858 176.371 175.510 0.005 0.000 1.267 180 N CA 0.599 53.654 53.050 0.008 0.000 0.864 180 N CB 1.534 40.027 38.487 0.010 0.000 1.063 180 N HN 0.857 nan 8.380 nan 0.000 0.474 181 A N 4.471 127.293 122.820 0.005 0.000 1.902 181 A HA -0.180 4.140 4.320 0.000 0.000 0.217 181 A C 1.686 179.272 177.584 0.003 0.000 1.181 181 A CA 1.479 53.515 52.037 -0.000 0.000 0.623 181 A CB -0.263 18.743 19.000 0.011 0.000 0.818 181 A HN 0.785 nan 8.150 nan 0.000 0.443 182 D N -0.488 119.918 120.400 0.010 0.000 2.104 182 D HA -0.107 4.533 4.640 0.000 0.000 0.194 182 D C 2.089 178.392 176.300 0.004 0.000 0.994 182 D CA 1.965 55.971 54.000 0.011 0.000 0.830 182 D CB -0.668 40.140 40.800 0.012 0.000 0.959 182 D HN 0.413 nan 8.370 nan 0.000 0.452 183 T N 0.767 115.323 114.554 0.003 0.000 2.708 183 T HA -0.133 4.217 4.350 0.000 0.000 0.266 183 T C 2.005 176.702 174.700 -0.005 0.000 1.037 183 T CA 1.675 63.775 62.100 -0.000 0.000 1.146 183 T CB -0.358 68.511 68.868 0.001 0.000 0.865 183 T HN 0.201 nan 8.240 nan 0.000 0.435 184 A N 1.546 124.362 122.820 -0.007 0.000 1.877 184 A HA 0.114 4.434 4.320 0.000 0.000 0.216 184 A C 2.665 180.239 177.584 -0.016 0.000 1.186 184 A CA 1.944 53.973 52.037 -0.014 0.000 0.620 184 A CB -1.185 17.802 19.000 -0.021 0.000 0.822 184 A HN 0.516 nan 8.150 nan 0.000 0.443 185 A N -0.340 122.473 122.820 -0.013 0.000 1.933 185 A HA 0.170 4.490 4.320 0.000 0.000 0.218 185 A C 2.467 180.047 177.584 -0.007 0.000 1.175 185 A CA 2.082 54.114 52.037 -0.008 0.000 0.628 185 A CB -0.890 18.113 19.000 0.005 0.000 0.814 185 A HN 1.023 nan 8.150 nan 0.000 0.444 186 A N -0.528 122.288 122.820 -0.006 0.000 1.872 186 A HA -0.090 4.231 4.320 0.000 0.000 0.214 186 A C 1.928 179.507 177.584 -0.008 0.000 1.187 186 A CA 1.526 53.559 52.037 -0.007 0.000 0.614 186 A CB -0.394 18.603 19.000 -0.006 0.000 0.826 186 A HN 0.400 nan 8.150 nan 0.000 0.442 187 E N 0.070 120.264 120.200 -0.009 0.000 2.153 187 E HA -0.126 4.224 4.350 0.000 0.000 0.194 187 E C 1.906 178.499 176.600 -0.012 0.000 0.988 187 E CA 0.894 57.288 56.400 -0.009 0.000 0.811 187 E CB -0.344 29.350 29.700 -0.011 0.000 0.746 187 E HN 0.737 nan 8.360 nan 0.000 0.466 188 I N 0.566 121.127 120.570 -0.016 0.000 2.353 188 I HA -0.185 3.985 4.170 0.000 0.000 0.248 188 I C 2.377 178.482 176.117 -0.019 0.000 1.119 188 I CA 0.807 62.094 61.300 -0.023 0.000 1.417 188 I CB -0.247 37.736 38.000 -0.029 0.000 1.078 188 I HN -0.016 nan 8.210 nan 0.000 0.421 189 A N 0.970 123.784 122.820 -0.011 0.000 1.898 189 A HA -0.183 4.137 4.320 0.000 0.000 0.216 189 A C 2.305 179.890 177.584 0.002 0.000 1.181 189 A CA 1.356 53.391 52.037 -0.004 0.000 0.620 189 A CB -0.371 18.625 19.000 -0.005 0.000 0.819 189 A HN 0.260 nan 8.150 nan 0.000 0.442 190 K N 0.035 120.435 120.400 -0.000 0.000 2.044 190 K HA -0.163 4.158 4.320 0.000 0.000 0.210 190 K C 2.350 178.958 176.600 0.012 0.000 1.049 190 K CA 1.697 57.987 56.287 0.005 0.000 0.927 190 K CB -0.288 32.213 32.500 0.001 0.000 0.713 190 K HN 0.542 nan 8.250 nan 0.000 0.443 191 S N 0.632 116.337 115.700 0.007 0.000 2.500 191 S HA -0.066 4.404 4.470 0.000 0.000 0.239 191 S C 1.587 176.206 174.600 0.031 0.000 0.989 191 S CA 0.802 59.011 58.200 0.015 0.000 0.951 191 S CB -0.052 63.149 63.200 0.002 0.000 0.759 191 S HN 0.246 nan 8.310 nan 0.000 0.523 192 L N 0.364 121.602 121.223 0.024 0.000 2.664 192 L HA 0.391 4.732 4.340 0.000 0.000 0.233 192 L C 0.527 177.442 176.870 0.075 0.000 1.113 192 L CA -0.108 54.763 54.840 0.050 0.000 0.896 192 L CB -0.065 41.993 42.059 -0.002 0.000 1.163 192 L HN 0.213 nan 8.230 nan 0.000 0.497 193 M N 0.081 119.712 119.600 0.052 0.000 2.461 193 M HA -0.188 4.292 4.480 0.000 0.000 0.203 193 M C 0.565 176.899 176.300 0.057 0.000 0.428 193 M CA 0.631 55.961 55.300 0.050 0.000 0.509 193 M CB -2.206 30.429 32.600 0.059 0.000 1.851 193 M HN 0.279 nan 8.290 nan 0.000 0.834 194 A N 0.624 123.473 122.820 0.048 0.000 2.531 194 A HA 0.193 4.513 4.320 0.000 0.000 0.236 194 A C 1.222 178.835 177.584 0.049 0.000 1.062 194 A CA 0.811 52.883 52.037 0.058 0.000 0.760 194 A CB 0.335 19.361 19.000 0.043 0.000 0.995 194 A HN 0.575 nan 8.150 nan 0.000 0.501 195 E N 1.516 121.767 120.200 0.084 0.000 2.038 195 E HA -0.130 4.220 4.350 0.000 0.000 0.195 195 E C 0.225 176.777 176.600 -0.079 0.000 1.000 195 E CA 1.926 58.363 56.400 0.061 0.000 0.803 195 E CB -0.002 29.806 29.700 0.179 0.000 0.750 195 E HN 0.666 nan 8.360 nan 0.000 0.448 196 K N -0.735 119.551 120.400 -0.190 0.000 2.435 196 K HA 0.468 4.789 4.320 0.000 0.000 0.251 196 K C -1.582 174.913 176.600 -0.174 0.000 0.954 196 K CA -1.166 54.932 56.287 -0.315 0.000 0.820 196 K CB 2.204 34.195 32.500 -0.849 0.000 1.292 196 K HN 0.029 nan 8.250 nan 0.000 0.436 197 L N 2.959 124.113 121.223 -0.114 0.000 2.372 197 L HA 0.507 4.847 4.340 0.000 0.000 0.274 197 L C -1.523 175.327 176.870 -0.033 0.000 0.988 197 L CA -0.310 54.496 54.840 -0.055 0.000 0.833 197 L CB 1.089 43.127 42.059 -0.034 0.000 1.236 197 L HN 0.573 nan 8.230 nan 0.000 0.410 198 I N 6.475 127.030 120.570 -0.024 0.000 2.328 198 I HA 0.327 4.497 4.170 0.000 0.000 0.287 198 I C -0.717 175.430 176.117 0.050 0.000 1.012 198 I CA -0.481 60.823 61.300 0.006 0.000 1.195 198 I CB 1.302 39.279 38.000 -0.037 0.000 1.350 198 I HN 0.471 nan 8.210 nan 0.000 0.464 199 L N 7.474 128.729 121.223 0.054 0.000 2.264 199 L HA 0.463 4.803 4.340 0.000 0.000 0.287 199 L C -0.292 176.622 176.870 0.074 0.000 1.039 199 L CA -0.551 54.325 54.840 0.060 0.000 0.829 199 L CB 0.866 42.946 42.059 0.036 0.000 1.211 199 L HN 0.433 nan 8.230 nan 0.000 0.427 200 L N 3.752 125.037 121.223 0.103 0.000 2.331 200 L HA 0.447 4.788 4.340 0.000 0.000 0.278 200 L C 0.754 177.657 176.870 0.054 0.000 1.106 200 L CA -0.048 54.852 54.840 0.101 0.000 0.824 200 L CB 1.052 43.203 42.059 0.153 0.000 1.142 200 L HN 0.666 nan 8.230 nan 0.000 0.443 201 T N -2.679 111.898 114.554 0.038 0.000 2.693 201 T HA 0.290 4.640 4.350 0.000 0.000 0.278 201 T C 0.096 174.800 174.700 0.007 0.000 0.994 201 T CA -0.783 61.327 62.100 0.016 0.000 1.033 201 T CB 1.710 70.588 68.868 0.017 0.000 1.342 201 T HN 0.459 nan 8.240 nan 0.000 0.538 202 D N 0.307 120.707 120.400 -0.000 0.000 2.395 202 D HA 0.415 5.055 4.640 0.000 0.000 0.226 202 D C -0.067 176.236 176.300 0.004 0.000 1.146 202 D CA 0.222 54.220 54.000 -0.004 0.000 0.830 202 D CB 0.541 41.334 40.800 -0.011 0.000 0.958 202 D HN 0.277 nan 8.370 nan 0.000 0.501 203 V N 0.143 120.063 119.914 0.011 0.000 3.181 203 V HA 0.068 4.188 4.120 0.000 0.000 0.308 203 V C 0.544 176.649 176.094 0.019 0.000 1.214 203 V CA -0.737 61.571 62.300 0.013 0.000 1.053 203 V CB 2.686 34.516 31.823 0.011 0.000 1.069 203 V HN -0.238 nan 8.190 nan 0.000 0.441 204 D N 0.864 121.276 120.400 0.019 0.000 2.178 204 D HA 0.271 4.911 4.640 0.000 0.000 0.202 204 D C 0.781 177.095 176.300 0.024 0.000 0.974 204 D CA 2.013 56.027 54.000 0.024 0.000 0.841 204 D CB 0.360 41.173 40.800 0.022 0.000 0.953 204 D HN 0.901 nan 8.370 nan 0.000 0.478 205 G N -1.371 107.440 108.800 0.018 0.000 2.373 205 G HA2 0.041 4.001 3.960 0.000 0.000 0.250 205 G HA3 0.041 4.001 3.960 0.000 0.000 0.250 205 G C -1.436 173.469 174.900 0.009 0.000 1.304 205 G CA -0.461 44.648 45.100 0.015 0.000 0.948 205 G HN -0.035 nan 8.290 nan 0.000 0.474 206 V N 1.341 121.257 119.914 0.004 0.000 2.455 206 V HA 0.457 4.577 4.120 0.000 0.000 0.273 206 V C 0.326 176.422 176.094 0.004 0.000 1.045 206 V CA 0.020 62.321 62.300 0.002 0.000 0.976 206 V CB 0.732 32.553 31.823 -0.004 0.000 0.993 206 V HN 0.516 nan 8.190 nan 0.000 0.475 207 L N 5.340 126.566 121.223 0.004 0.000 2.276 207 L HA 0.439 4.779 4.340 0.000 0.000 0.286 207 L C 0.737 177.609 176.870 0.004 0.000 1.024 207 L CA -0.694 54.150 54.840 0.005 0.000 0.826 207 L CB 1.277 43.340 42.059 0.007 0.000 1.211 207 L HN 0.532 nan 8.230 nan 0.000 0.422 208 K N 2.790 123.192 120.400 0.004 0.000 2.836 208 K HA 0.025 4.345 4.320 0.000 0.000 0.236 208 K C -0.795 175.807 176.600 0.004 0.000 1.015 208 K CA 0.040 56.329 56.287 0.003 0.000 1.194 208 K CB -0.524 31.978 32.500 0.003 0.000 1.002 208 K HN 0.522 nan 8.250 nan 0.000 0.479 209 D N -0.637 119.765 120.400 0.004 0.000 4.535 209 D HA -0.108 4.533 4.640 0.000 0.000 0.236 209 D C 0.623 176.926 176.300 0.006 0.000 1.142 209 D CA 1.463 55.466 54.000 0.005 0.000 1.102 209 D CB -1.131 39.671 40.800 0.004 0.000 0.703 209 D HN 0.459 nan 8.370 nan 0.000 0.331 210 G N 1.554 110.358 108.800 0.006 0.000 2.241 210 G HA2 -0.319 3.642 3.960 0.000 0.000 0.244 210 G HA3 -0.319 3.642 3.960 0.000 0.000 0.244 210 G C 0.226 175.131 174.900 0.009 0.000 0.998 210 G CA 0.776 45.880 45.100 0.007 0.000 0.621 210 G HN 0.624 nan 8.290 nan 0.000 0.519 211 K N -0.433 119.972 120.400 0.008 0.000 2.426 211 K HA 0.705 5.025 4.320 0.000 0.000 0.251 211 K C -1.053 175.553 176.600 0.010 0.000 0.941 211 K CA -1.084 55.209 56.287 0.010 0.000 0.808 211 K CB 2.687 35.193 32.500 0.009 0.000 1.265 211 K HN 0.220 nan 8.250 nan 0.000 0.432 212 L N 3.137 124.367 121.223 0.012 0.000 2.276 212 L HA 0.416 4.756 4.340 0.000 0.000 0.286 212 L C -0.960 175.917 176.870 0.011 0.000 1.061 212 L CA -0.088 54.759 54.840 0.012 0.000 0.807 212 L CB 0.499 42.567 42.059 0.016 0.000 1.177 212 L HN 0.512 nan 8.230 nan 0.000 0.429 213 I N 4.719 125.293 120.570 0.007 0.000 2.322 213 I HA 0.156 4.326 4.170 0.000 0.000 0.292 213 I C 1.420 177.539 176.117 0.004 0.000 1.060 213 I CA 0.083 61.386 61.300 0.004 0.000 1.309 213 I CB 1.083 39.083 38.000 -0.000 0.000 1.415 213 I HN 0.818 nan 8.210 nan 0.000 0.492 214 S N 3.376 119.081 115.700 0.008 0.000 2.368 214 S HA -0.051 4.419 4.470 0.000 0.000 0.225 214 S C 0.898 175.498 174.600 -0.001 0.000 1.030 214 S CA 1.326 59.532 58.200 0.010 0.000 0.999 214 S CB 0.111 63.322 63.200 0.019 0.000 0.844 214 S HN 0.773 nan 8.310 nan 0.000 0.459 215 T N 0.828 115.378 114.554 -0.007 0.000 2.906 215 T HA 0.729 5.079 4.350 0.000 0.000 0.295 215 T C -1.162 173.525 174.700 -0.023 0.000 1.075 215 T CA -0.584 61.504 62.100 -0.021 0.000 1.005 215 T CB 1.893 70.754 68.868 -0.011 0.000 1.136 215 T HN 0.140 nan 8.240 nan 0.000 0.498 216 L N 1.102 122.303 121.223 -0.036 0.000 2.671 216 L HA 0.665 5.005 4.340 0.000 0.000 0.259 216 L C -0.309 176.539 176.870 -0.037 0.000 1.021 216 L CA -1.150 53.671 54.840 -0.031 0.000 0.871 216 L CB 2.717 44.758 42.059 -0.031 0.000 1.472 216 L HN 0.843 nan 8.230 nan 0.000 0.410 217 T N -3.600 110.937 114.554 -0.028 0.000 2.950 217 T HA 0.484 4.834 4.350 0.000 0.000 0.288 217 T C -2.387 172.297 174.700 -0.027 0.000 1.035 217 T CA -1.995 60.089 62.100 -0.027 0.000 1.028 217 T CB 2.231 71.088 68.868 -0.018 0.000 1.109 217 T HN 0.243 nan 8.240 nan 0.000 0.514 218 P HA -0.090 nan 4.420 nan 0.000 0.216 218 P C 0.892 178.182 177.300 -0.017 0.000 1.153 218 P CA 1.128 64.214 63.100 -0.023 0.000 0.858 218 P CB 0.011 31.699 31.700 -0.021 0.000 0.789 219 D N -0.598 119.793 120.400 -0.014 0.000 2.117 219 D HA -0.147 4.493 4.640 0.000 0.000 0.197 219 D C 1.830 178.124 176.300 -0.010 0.000 0.987 219 D CA 1.110 55.104 54.000 -0.010 0.000 0.829 219 D CB -0.577 40.218 40.800 -0.008 0.000 0.961 219 D HN 0.351 nan 8.370 nan 0.000 0.460 220 E N 0.582 120.775 120.200 -0.011 0.000 2.204 220 E HA -0.069 4.281 4.350 0.000 0.000 0.194 220 E C 2.009 178.602 176.600 -0.011 0.000 0.989 220 E CA 0.820 57.214 56.400 -0.010 0.000 0.824 220 E CB 0.005 29.698 29.700 -0.011 0.000 0.756 220 E HN 0.200 nan 8.360 nan 0.000 0.477 221 A N 1.730 124.541 122.820 -0.015 0.000 1.873 221 A HA -0.203 4.117 4.320 0.000 0.000 0.215 221 A C 1.977 179.555 177.584 -0.011 0.000 1.186 221 A CA 1.174 53.203 52.037 -0.015 0.000 0.616 221 A CB -0.262 18.725 19.000 -0.020 0.000 0.823 221 A HN 0.120 nan 8.150 nan 0.000 0.442 222 E N -0.660 119.534 120.200 -0.010 0.000 2.077 222 E HA -0.221 4.130 4.350 0.000 0.000 0.193 222 E C 2.005 178.601 176.600 -0.006 0.000 0.989 222 E CA 1.180 57.575 56.400 -0.008 0.000 0.800 222 E CB -0.158 29.538 29.700 -0.007 0.000 0.746 222 E HN 0.584 nan 8.360 nan 0.000 0.452 223 E N 1.333 121.530 120.200 -0.006 0.000 2.130 223 E HA -0.167 4.183 4.350 0.000 0.000 0.196 223 E C 1.884 178.481 176.600 -0.004 0.000 0.998 223 E CA 0.979 57.377 56.400 -0.005 0.000 0.806 223 E CB -0.218 29.480 29.700 -0.005 0.000 0.738 223 E HN 0.246 nan 8.360 nan 0.000 0.459 224 L N -0.266 120.954 121.223 -0.005 0.000 2.376 224 L HA 0.009 4.349 4.340 0.000 0.000 0.219 224 L C 2.106 178.975 176.870 -0.003 0.000 1.133 224 L CA 0.397 55.235 54.840 -0.004 0.000 0.816 224 L CB -0.200 41.856 42.059 -0.004 0.000 0.933 224 L HN 0.166 nan 8.230 nan 0.000 0.449 225 I N -0.847 119.720 120.570 -0.003 0.000 2.585 225 I HA -0.116 4.055 4.170 0.000 0.000 0.254 225 I C 2.577 178.692 176.117 -0.002 0.000 1.129 225 I CA 0.574 61.873 61.300 -0.003 0.000 1.455 225 I CB -0.075 37.923 38.000 -0.003 0.000 1.111 225 I HN 0.134 nan 8.210 nan 0.000 0.433 226 R N 1.335 121.833 120.500 -0.003 0.000 2.066 226 R HA -0.163 4.177 4.340 0.000 0.000 0.232 226 R C 1.597 177.895 176.300 -0.003 0.000 1.131 226 R CA 1.827 57.925 56.100 -0.003 0.000 0.955 226 R CB -0.451 29.847 30.300 -0.003 0.000 0.851 226 R HN 0.431 nan 8.270 nan 0.000 0.432 227 D N -0.662 119.737 120.400 -0.002 0.000 2.363 227 D HA 0.019 4.659 4.640 0.000 0.000 0.226 227 D C 0.923 177.222 176.300 -0.002 0.000 1.020 227 D CA 0.790 54.789 54.000 -0.002 0.000 0.892 227 D CB 0.045 40.844 40.800 -0.002 0.000 0.900 227 D HN 0.333 nan 8.370 nan 0.000 0.531 228 G N -0.873 107.926 108.800 -0.001 0.000 2.153 228 G HA2 -0.352 3.608 3.960 0.000 0.000 0.252 228 G HA3 -0.352 3.608 3.960 0.000 0.000 0.252 228 G C 1.052 175.951 174.900 -0.000 0.000 0.994 228 G CA 0.748 45.848 45.100 -0.001 0.000 0.698 228 G HN 0.384 nan 8.290 nan 0.000 0.521 229 T N -0.570 113.984 114.554 -0.000 0.000 2.851 229 T HA 0.152 4.503 4.350 0.000 0.000 0.262 229 T C 1.383 176.083 174.700 0.001 0.000 1.043 229 T CA 1.151 63.251 62.100 0.000 0.000 1.140 229 T CB 0.223 69.091 68.868 -0.000 0.000 0.872 229 T HN 0.300 nan 8.240 nan 0.000 0.446 230 V N 3.819 123.733 119.914 -0.000 0.000 2.408 230 V HA 0.414 4.534 4.120 0.000 0.000 0.267 230 V C 0.427 176.521 176.094 0.002 0.000 1.047 230 V CA -0.314 61.987 62.300 0.001 0.000 0.937 230 V CB 0.295 32.118 31.823 -0.001 0.000 0.999 230 V HN 0.581 nan 8.190 nan 0.000 0.472 231 T N 1.532 116.088 114.554 0.003 0.000 2.865 231 T HA 0.901 5.252 4.350 0.000 0.000 0.294 231 T C 0.274 174.977 174.700 0.006 0.000 1.119 231 T CA 0.002 62.104 62.100 0.004 0.000 1.007 231 T CB 1.883 70.753 68.868 0.003 0.000 1.225 231 T HN 1.519 nan 8.240 nan 0.000 0.515 232 G N 0.415 109.219 108.800 0.007 0.000 2.496 232 G HA2 0.070 4.030 3.960 0.000 0.000 0.243 232 G HA3 0.070 4.030 3.960 0.000 0.000 0.243 232 G C 0.809 175.716 174.900 0.012 0.000 1.176 232 G CA 0.190 45.296 45.100 0.010 0.000 0.940 232 G HN 1.758 nan 8.290 nan 0.000 0.573 233 G N -0.785 108.023 108.800 0.013 0.000 2.880 233 G HA2 0.321 4.281 3.960 0.000 0.000 0.209 233 G HA3 0.321 4.281 3.960 0.000 0.000 0.209 233 G C 1.563 176.471 174.900 0.012 0.000 1.157 233 G CA 1.675 46.784 45.100 0.015 0.000 0.779 233 G HN 0.792 nan 8.290 nan 0.000 0.539 234 M N 0.413 120.019 119.600 0.009 0.000 2.476 234 M HA 0.215 4.695 4.480 0.000 0.000 0.262 234 M C 1.761 178.064 176.300 0.006 0.000 1.079 234 M CA 0.642 55.947 55.300 0.007 0.000 1.104 234 M CB -0.196 32.407 32.600 0.006 0.000 1.409 234 M HN 0.080 nan 8.290 nan 0.000 0.467 235 I N 0.675 121.249 120.570 0.007 0.000 2.202 235 I HA -0.092 4.078 4.170 0.000 0.000 0.242 235 I C -0.691 175.430 176.117 0.006 0.000 1.091 235 I CA 1.146 62.449 61.300 0.005 0.000 1.368 235 I CB -2.189 35.815 38.000 0.006 0.000 1.058 235 I HN 0.177 nan 8.210 nan 0.000 0.410 236 P HA -0.122 nan 4.420 nan 0.000 0.221 236 P C 1.585 178.890 177.300 0.008 0.000 1.150 236 P CA 1.404 64.510 63.100 0.011 0.000 0.800 236 P CB 0.050 31.760 31.700 0.017 0.000 0.787 237 K N -0.639 119.766 120.400 0.007 0.000 1.991 237 K HA -0.048 4.272 4.320 0.000 0.000 0.207 237 K C 1.950 178.550 176.600 -0.001 0.000 1.045 237 K CA 1.191 57.481 56.287 0.005 0.000 0.937 237 K CB -0.968 31.537 32.500 0.007 0.000 0.720 237 K HN -0.065 nan 8.250 nan 0.000 0.438 238 V N 1.844 121.756 119.914 -0.003 0.000 2.332 238 V HA -0.270 3.850 4.120 0.000 0.000 0.248 238 V C 2.253 178.341 176.094 -0.010 0.000 1.055 238 V CA 1.965 64.260 62.300 -0.009 0.000 1.038 238 V CB -0.444 31.374 31.823 -0.008 0.000 0.651 238 V HN 0.407 nan 8.190 nan 0.000 0.450 239 E N -1.011 119.186 120.200 -0.005 0.000 2.153 239 E HA -0.274 4.077 4.350 0.000 0.000 0.194 239 E C 2.238 178.834 176.600 -0.006 0.000 0.988 239 E CA 1.593 57.990 56.400 -0.004 0.000 0.811 239 E CB -0.255 29.445 29.700 0.000 0.000 0.746 239 E HN 0.688 nan 8.360 nan 0.000 0.466 240 C N -0.226 119.072 119.300 -0.004 0.000 2.466 240 C HA 0.123 4.583 4.460 0.000 0.000 0.278 240 C C 2.801 177.784 174.990 -0.012 0.000 1.288 240 C CA 1.090 60.105 59.018 -0.005 0.000 1.722 240 C CB -1.031 26.708 27.740 -0.001 0.000 2.017 240 C HN 0.578 nan 8.230 nan 0.000 0.488 241 A N 0.074 122.884 122.820 -0.017 0.000 1.902 241 A HA -0.051 4.269 4.320 0.000 0.000 0.217 241 A C 2.351 179.915 177.584 -0.032 0.000 1.181 241 A CA 2.184 54.203 52.037 -0.029 0.000 0.623 241 A CB -0.894 18.084 19.000 -0.036 0.000 0.818 241 A HN 0.468 nan 8.150 nan 0.000 0.443 242 V N -0.515 119.384 119.914 -0.025 0.000 2.295 242 V HA -0.220 3.900 4.120 0.000 0.000 0.246 242 V C 2.851 178.934 176.094 -0.019 0.000 1.049 242 V CA 2.374 64.660 62.300 -0.023 0.000 1.024 242 V CB -0.656 31.157 31.823 -0.017 0.000 0.648 242 V HN 0.676 nan 8.190 nan 0.000 0.447 243 S N -0.482 115.209 115.700 -0.014 0.000 2.356 243 S HA -0.189 4.281 4.470 0.000 0.000 0.223 243 S C 2.165 176.758 174.600 -0.013 0.000 1.032 243 S CA 1.680 59.874 58.200 -0.011 0.000 1.005 243 S CB -0.377 62.818 63.200 -0.008 0.000 0.867 243 S HN 0.616 nan 8.310 nan 0.000 0.449 244 A N 0.986 123.797 122.820 -0.016 0.000 1.873 244 A HA -0.073 4.247 4.320 0.000 0.000 0.218 244 A C 2.369 179.941 177.584 -0.020 0.000 1.193 244 A CA 2.099 54.126 52.037 -0.017 0.000 0.629 244 A CB -1.303 17.684 19.000 -0.022 0.000 0.826 244 A HN 0.466 nan 8.150 nan 0.000 0.447 245 V N -0.100 119.797 119.914 -0.028 0.000 2.332 245 V HA -0.264 3.856 4.120 0.000 0.000 0.248 245 V C 2.523 178.606 176.094 -0.018 0.000 1.055 245 V CA 2.293 64.576 62.300 -0.029 0.000 1.038 245 V CB -0.820 30.978 31.823 -0.042 0.000 0.651 245 V HN 0.522 nan 8.190 nan 0.000 0.450 246 R N 0.029 120.520 120.500 -0.015 0.000 2.316 246 R HA 0.016 4.356 4.340 0.000 0.000 0.202 246 R C 1.946 178.243 176.300 -0.005 0.000 1.029 246 R CA 0.778 56.873 56.100 -0.009 0.000 1.018 246 R CB -0.279 30.016 30.300 -0.009 0.000 0.888 246 R HN 0.564 nan 8.270 nan 0.000 0.471 247 G N -1.102 107.695 108.800 -0.005 0.000 3.189 247 G HA2 0.243 4.204 3.960 0.000 0.000 0.225 247 G HA3 0.243 4.204 3.960 0.000 0.000 0.225 247 G C 0.731 175.633 174.900 0.004 0.000 1.159 247 G CA 0.372 45.472 45.100 -0.001 0.000 0.763 247 G HN 0.382 nan 8.290 nan 0.000 0.549 248 G N -1.126 107.675 108.800 0.003 0.000 2.175 248 G HA2 -0.184 3.776 3.960 0.000 0.000 0.182 248 G HA3 -0.184 3.776 3.960 0.000 0.000 0.182 248 G C 0.057 174.964 174.900 0.010 0.000 1.003 248 G CA -0.069 45.037 45.100 0.010 0.000 0.666 248 G HN 0.591 nan 8.290 nan 0.000 0.506 249 V N 1.406 121.320 119.914 -0.001 0.000 2.498 249 V HA 0.564 4.685 4.120 0.000 0.000 0.279 249 V C 2.032 178.117 176.094 -0.014 0.000 1.048 249 V CA 0.589 62.884 62.300 -0.007 0.000 0.967 249 V CB 1.062 32.873 31.823 -0.021 0.000 0.988 249 V HN 0.521 nan 8.190 nan 0.000 0.473 250 G N 3.525 112.322 108.800 -0.006 0.000 2.529 250 G HA2 0.100 4.060 3.960 0.000 0.000 0.219 250 G HA3 0.100 4.060 3.960 0.000 0.000 0.219 250 G C 0.462 175.339 174.900 -0.039 0.000 1.177 250 G CA 1.179 46.279 45.100 -0.001 0.000 0.773 250 G HN 1.312 nan 8.290 nan 0.000 0.573 251 A N -2.425 120.344 122.820 -0.085 0.000 2.599 251 A HA 0.580 4.900 4.320 0.000 0.000 0.294 251 A C -1.593 175.873 177.584 -0.196 0.000 1.055 251 A CA -0.427 51.515 52.037 -0.159 0.000 0.683 251 A CB 1.239 20.113 19.000 -0.210 0.000 1.278 251 A HN 0.628 nan 8.150 nan 0.000 0.412 252 V N 2.802 122.568 119.914 -0.247 0.000 2.495 252 V HA 0.504 4.625 4.120 0.000 0.000 0.298 252 V C -0.730 175.177 176.094 -0.311 0.000 1.031 252 V CA -0.530 61.660 62.300 -0.183 0.000 0.871 252 V CB 1.694 33.454 31.823 -0.105 0.000 0.988 252 V HN 0.869 nan 8.190 nan 0.000 0.432 253 H N 5.063 124.060 119.070 -0.122 0.000 2.551 253 H HA 0.509 5.065 4.556 0.000 0.000 0.321 253 H C -0.738 174.553 175.328 -0.062 0.000 1.028 253 H CA -0.368 55.618 56.048 -0.104 0.000 1.215 253 H CB 2.056 31.729 29.762 -0.148 0.000 1.414 253 H HN 0.461 nan 8.280 nan 0.000 0.480 254 I N 6.117 126.712 120.570 0.041 0.000 2.315 254 I HA 0.256 4.426 4.170 0.000 0.000 0.291 254 I C 0.537 176.683 176.117 0.048 0.000 1.006 254 I CA -0.293 61.028 61.300 0.035 0.000 1.265 254 I CB 0.674 38.680 38.000 0.010 0.000 1.387 254 I HN 0.440 nan 8.210 nan 0.000 0.475 255 I N 3.063 123.666 120.570 0.054 0.000 3.174 255 I HA 0.514 4.685 4.170 0.000 0.000 0.313 255 I C -1.002 175.147 176.117 0.053 0.000 1.155 255 I CA -0.984 60.348 61.300 0.054 0.000 0.977 255 I CB 2.187 40.221 38.000 0.057 0.000 1.248 255 I HN 0.348 nan 8.210 nan 0.000 0.453 256 N N 1.886 120.617 118.700 0.051 0.000 2.411 256 N HA 0.221 4.961 4.740 0.000 0.000 0.259 256 N C 0.839 176.385 175.510 0.060 0.000 1.103 256 N CA 0.450 53.528 53.050 0.045 0.000 0.954 256 N CB 1.667 40.177 38.487 0.038 0.000 1.085 256 N HN 0.920 nan 8.380 nan 0.000 0.485 257 G N 2.224 111.054 108.800 0.051 0.000 2.484 257 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 257 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 257 G C 1.176 176.100 174.900 0.040 0.000 1.130 257 G CA 0.614 45.750 45.100 0.060 0.000 0.784 257 G HN 0.615 nan 8.290 nan 0.000 0.543 258 G N -0.271 108.542 108.800 0.021 0.000 2.848 258 G HA2 0.228 4.188 3.960 0.000 0.000 0.208 258 G HA3 0.228 4.188 3.960 0.000 0.000 0.208 258 G C 0.435 175.352 174.900 0.028 0.000 1.152 258 G CA -0.203 44.904 45.100 0.013 0.000 0.789 258 G HN 0.379 nan 8.290 nan 0.000 0.531 259 L N 1.198 122.449 121.223 0.046 0.000 2.265 259 L HA 0.381 4.721 4.340 0.000 0.000 0.288 259 L C 0.046 176.954 176.870 0.062 0.000 1.058 259 L CA -0.985 53.888 54.840 0.054 0.000 0.809 259 L CB 0.689 42.785 42.059 0.061 0.000 1.179 259 L HN 0.092 nan 8.230 nan 0.000 0.429 260 E N 5.245 125.475 120.200 0.050 0.000 2.417 260 E HA 0.007 4.357 4.350 0.000 0.000 0.261 260 E C -0.209 176.445 176.600 0.090 0.000 1.000 260 E CA 0.224 56.630 56.400 0.010 0.000 0.919 260 E CB -0.005 29.708 29.700 0.023 0.000 0.955 260 E HN 0.611 nan 8.360 nan 0.000 0.455 261 H N 0.610 119.730 119.070 0.085 0.000 2.861 261 H HA -0.245 4.311 4.556 0.000 0.000 0.289 261 H C 1.155 176.524 175.328 0.068 0.000 1.176 261 H CA 0.561 56.650 56.048 0.068 0.000 1.146 261 H CB -1.623 28.171 29.762 0.054 0.000 1.330 261 H HN 0.703 nan 8.280 nan 0.000 0.379 262 A N 0.720 123.629 122.820 0.148 0.000 1.892 262 A HA -0.193 4.127 4.320 0.000 0.000 0.218 262 A C 2.617 180.250 177.584 0.081 0.000 1.188 262 A CA 1.793 53.896 52.037 0.111 0.000 0.631 262 A CB -0.462 18.600 19.000 0.104 0.000 0.822 262 A HN 0.457 nan 8.150 nan 0.000 0.447 263 I N -1.252 119.366 120.570 0.080 0.000 2.179 263 I HA -0.246 3.925 4.170 0.000 0.000 0.242 263 I C 2.474 178.605 176.117 0.024 0.000 1.088 263 I CA 1.391 62.696 61.300 0.008 0.000 1.357 263 I CB -0.324 37.657 38.000 -0.032 0.000 1.051 263 I HN 0.360 nan 8.210 nan 0.000 0.409 264 L N 0.582 121.886 121.223 0.135 0.000 2.046 264 L HA -0.190 4.150 4.340 0.000 0.000 0.208 264 L C 2.289 179.285 176.870 0.210 0.000 1.077 264 L CA 1.802 56.788 54.840 0.243 0.000 0.747 264 L CB -0.379 41.811 42.059 0.219 0.000 0.896 264 L HN 0.144 nan 8.230 nan 0.000 0.432 265 L N -1.048 120.255 121.223 0.133 0.000 2.217 265 L HA -0.143 4.197 4.340 0.000 0.000 0.211 265 L C 2.389 179.278 176.870 0.031 0.000 1.107 265 L CA 0.979 55.877 54.840 0.097 0.000 0.783 265 L CB -0.371 41.742 42.059 0.090 0.000 0.919 265 L HN 0.324 nan 8.230 nan 0.000 0.442 266 E N 0.663 120.841 120.200 -0.037 0.000 2.170 266 E HA -0.098 4.252 4.350 0.000 0.000 0.191 266 E C 1.965 178.395 176.600 -0.283 0.000 0.981 266 E CA 1.029 57.353 56.400 -0.128 0.000 0.830 266 E CB 0.102 29.707 29.700 -0.157 0.000 0.775 266 E HN 0.433 nan 8.360 nan 0.000 0.470 267 I N -0.829 119.520 120.570 -0.368 0.000 3.462 267 I HA 0.021 4.191 4.170 0.000 0.000 0.290 267 I C 0.459 176.145 176.117 -0.719 0.000 1.236 267 I CA 0.152 61.071 61.300 -0.634 0.000 1.418 267 I CB 0.287 37.831 38.000 -0.761 0.000 1.102 267 I HN 0.028 nan 8.210 nan 0.000 0.441 268 F N 0.291 120.224 119.950 -0.028 0.000 2.639 268 F HA 0.220 4.747 4.527 0.000 0.000 0.302 268 F C 1.106 177.003 175.800 0.163 0.000 1.097 268 F CA -0.486 57.580 58.000 0.110 0.000 1.294 268 F CB 0.025 39.100 39.000 0.124 0.000 1.027 268 F HN -0.107 nan 8.300 nan 0.000 0.550 269 S N -1.067 114.730 115.700 0.162 0.000 2.634 269 S HA 0.575 5.046 4.470 0.000 0.000 0.296 269 S C 0.728 175.435 174.600 0.178 0.000 1.104 269 S CA -0.787 57.533 58.200 0.199 0.000 0.920 269 S CB 2.212 65.487 63.200 0.125 0.000 1.111 269 S HN 0.179 nan 8.310 nan 0.000 0.493 270 R N 0.349 120.995 120.500 0.243 0.000 2.173 270 R HA 0.224 4.564 4.340 0.000 0.000 0.208 270 R C 1.379 177.756 176.300 0.128 0.000 1.035 270 R CA 0.616 56.863 56.100 0.244 0.000 1.004 270 R CB -0.206 30.237 30.300 0.238 0.000 0.917 270 R HN 0.482 nan 8.270 nan 0.000 0.462 271 K N -0.182 120.276 120.400 0.097 0.000 2.186 271 K HA 0.161 4.481 4.320 0.000 0.000 0.202 271 K C 0.813 177.444 176.600 0.052 0.000 1.052 271 K CA 0.830 57.158 56.287 0.068 0.000 0.965 271 K CB 0.091 32.627 32.500 0.061 0.000 0.746 271 K HN 0.306 nan 8.250 nan 0.000 0.457 272 G N 0.691 109.517 108.800 0.042 0.000 2.632 272 G HA2 -0.204 3.756 3.960 0.000 0.000 0.224 272 G HA3 -0.204 3.756 3.960 0.000 0.000 0.224 272 G C 0.023 174.945 174.900 0.036 0.000 1.341 272 G CA -0.100 45.015 45.100 0.026 0.000 0.880 272 G HN 0.351 nan 8.290 nan 0.000 0.566 273 I N -3.120 117.471 120.570 0.035 0.000 4.245 273 I HA 0.686 4.856 4.170 0.000 0.000 0.352 273 I C 0.784 176.924 176.117 0.039 0.000 1.298 273 I CA 0.864 62.187 61.300 0.039 0.000 1.147 273 I CB 0.360 38.387 38.000 0.045 0.000 1.880 273 I HN 1.625 nan 8.210 nan 0.000 0.665 274 G N 0.026 108.852 108.800 0.042 0.000 2.976 274 G HA2 0.674 4.634 3.960 0.000 0.000 0.276 274 G HA3 0.674 4.634 3.960 0.000 0.000 0.276 274 G C -1.317 173.604 174.900 0.036 0.000 1.207 274 G CA -0.410 44.715 45.100 0.042 0.000 0.803 274 G HN -0.057 nan 8.290 nan 0.000 0.572 275 T N 1.080 115.649 114.554 0.026 0.000 2.823 275 T HA 0.584 4.934 4.350 0.000 0.000 0.279 275 T C -0.379 174.296 174.700 -0.042 0.000 0.998 275 T CA -0.149 61.950 62.100 -0.002 0.000 0.994 275 T CB 1.326 70.187 68.868 -0.011 0.000 0.960 275 T HN 0.483 nan 8.240 nan 0.000 0.448 276 M N 4.701 124.246 119.600 -0.092 0.000 2.243 276 M HA 0.570 5.050 4.480 0.000 0.000 0.324 276 M C -1.604 174.577 176.300 -0.198 0.000 1.031 276 M CA -0.750 54.395 55.300 -0.259 0.000 0.949 276 M CB 0.716 33.133 32.600 -0.306 0.000 1.615 276 M HN 0.531 nan 8.290 nan 0.000 0.430 277 I N 5.777 126.214 120.570 -0.221 0.000 2.377 277 I HA 0.517 4.687 4.170 0.000 0.000 0.293 277 I C -0.724 175.306 176.117 -0.145 0.000 0.987 277 I CA -0.594 60.623 61.300 -0.138 0.000 1.185 277 I CB 1.560 39.498 38.000 -0.102 0.000 1.341 277 I HN 0.714 nan 8.210 nan 0.000 0.455 278 K N 4.462 124.805 120.400 -0.095 0.000 2.622 278 K HA 0.372 4.692 4.320 0.000 0.000 0.273 278 K C -1.443 175.132 176.600 -0.040 0.000 0.957 278 K CA -0.974 55.269 56.287 -0.073 0.000 0.861 278 K CB 1.506 33.957 32.500 -0.082 0.000 1.405 278 K HN 0.217 nan 8.250 nan 0.000 0.406 279 E N 2.023 122.206 120.200 -0.027 0.000 2.404 279 E HA 0.135 4.485 4.350 0.000 0.000 0.261 279 E C 0.111 176.707 176.600 -0.007 0.000 1.074 279 E CA -0.206 56.185 56.400 -0.014 0.000 0.917 279 E CB 0.601 30.296 29.700 -0.008 0.000 0.965 279 E HN 0.414 nan 8.360 nan 0.000 0.433 280 L N 1.086 122.308 121.223 -0.003 0.000 2.453 280 L HA 0.103 4.443 4.340 0.000 0.000 0.261 280 L C 1.190 178.065 176.870 0.008 0.000 1.179 280 L CA -0.171 54.671 54.840 0.003 0.000 0.813 280 L CB 0.223 42.283 42.059 0.003 0.000 1.110 280 L HN 0.485 nan 8.230 nan 0.000 0.466 281 E N 0.714 120.921 120.200 0.013 0.000 2.384 281 E HA 0.394 4.744 4.350 0.000 0.000 0.266 281 E C -0.317 176.289 176.600 0.011 0.000 1.012 281 E CA 0.220 56.629 56.400 0.015 0.000 0.901 281 E CB 0.763 30.474 29.700 0.019 0.000 0.967 281 E HN 0.717 nan 8.360 nan 0.000 0.435 282 G N 0.000 108.807 108.800 0.011 0.000 5.446 282 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 282 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 282 G CA 0.000 45.105 45.100 0.009 0.000 0.502 282 G HN 0.000 nan 8.290 nan 0.000 0.925