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 2o5j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQ 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 0.000 176.305 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 L N -1.040 120.188 121.223 0.007 0.000 2.688 2 L HA 0.256 4.596 4.340 0.000 0.000 0.216 2 L C 0.776 177.651 176.870 0.009 0.000 1.036 2 L CA 0.307 55.152 54.840 0.008 0.000 0.906 2 L CB 0.205 42.268 42.059 0.006 0.000 1.501 2 L HN 0.904 nan 8.230 nan 0.000 0.489 3 D N -0.193 120.212 120.400 0.008 0.000 2.041 3 D HA -0.149 4.491 4.640 0.000 0.000 0.263 3 D C 1.963 178.270 176.300 0.011 0.000 1.038 3 D CA 1.628 55.633 54.000 0.009 0.000 0.903 3 D CB 0.164 40.969 40.800 0.008 0.000 1.013 3 D HN -0.032 nan 8.370 nan 0.000 0.408 4 S N -1.776 113.931 115.700 0.012 0.000 2.425 4 S HA 0.019 4.489 4.470 0.000 0.000 0.225 4 S C 1.703 176.314 174.600 0.017 0.000 1.024 4 S CA 0.819 59.028 58.200 0.015 0.000 0.951 4 S CB -0.186 63.024 63.200 0.016 0.000 0.796 4 S HN 0.089 nan 8.310 nan 0.000 0.498 5 K N 0.714 121.123 120.400 0.014 0.000 2.166 5 K HA 0.271 4.591 4.320 0.000 0.000 0.201 5 K C 1.777 178.386 176.600 0.015 0.000 1.052 5 K CA 0.459 56.754 56.287 0.013 0.000 0.969 5 K CB -0.424 32.081 32.500 0.009 0.000 0.761 5 K HN 0.254 nan 8.250 nan 0.000 0.459 6 L N 1.597 122.828 121.223 0.014 0.000 2.083 6 L HA -0.067 4.273 4.340 0.000 0.000 0.209 6 L C 0.827 177.709 176.870 0.020 0.000 1.083 6 L CA 1.547 56.397 54.840 0.016 0.000 0.752 6 L CB -0.362 41.705 42.059 0.013 0.000 0.899 6 L HN -0.011 nan 8.230 nan 0.000 0.433 7 K N 0.801 121.213 120.400 0.019 0.000 2.146 7 K HA 0.227 4.547 4.320 0.000 0.000 0.220 7 K C -0.608 176.009 176.600 0.028 0.000 1.227 7 K CA 0.207 56.508 56.287 0.023 0.000 1.185 7 K CB -0.519 31.994 32.500 0.021 0.000 1.333 7 K HN 0.297 nan 8.250 nan 0.000 0.242 8 A N 3.446 126.285 122.820 0.031 0.000 2.354 8 A HA 0.522 4.842 4.320 0.000 0.000 0.321 8 A C -2.572 175.039 177.584 0.045 0.000 1.125 8 A CA -1.849 50.209 52.037 0.034 0.000 0.799 8 A CB 0.810 19.826 19.000 0.027 0.000 1.293 8 A HN 0.406 nan 8.150 nan 0.000 0.452 9 P HA 0.094 nan 4.420 nan 0.000 0.250 9 P C -0.516 176.844 177.300 0.099 0.000 1.161 9 P CA 0.372 63.512 63.100 0.066 0.000 0.863 9 P CB 0.025 31.750 31.700 0.042 0.000 0.827 10 V N 6.212 126.188 119.914 0.102 0.000 2.377 10 V HA -0.042 4.078 4.120 0.000 0.000 0.254 10 V C 0.561 176.769 176.094 0.190 0.000 1.060 10 V CA -0.049 62.320 62.300 0.115 0.000 1.068 10 V CB -1.248 30.616 31.823 0.069 0.000 1.113 10 V HN 0.375 nan 8.190 nan 0.000 0.484 11 F N 6.324 126.290 119.950 0.028 0.000 2.468 11 F HA 0.372 4.899 4.527 0.000 0.000 0.356 11 F C 0.893 176.723 175.800 0.049 0.000 1.167 11 F CA -0.674 57.354 58.000 0.046 0.000 1.135 11 F CB 0.263 39.288 39.000 0.042 0.000 1.197 11 F HN 0.562 nan 8.300 nan 0.000 0.569 12 T N 3.930 118.399 114.554 -0.143 0.000 2.824 12 T HA 0.762 5.112 4.350 0.000 0.000 0.280 12 T C -0.764 173.692 174.700 -0.407 0.000 0.995 12 T CA -0.732 61.219 62.100 -0.248 0.000 1.009 12 T CB 1.461 70.258 68.868 -0.119 0.000 0.955 12 T HN 0.272 nan 8.240 nan 0.000 0.452 13 V N 3.511 123.163 119.914 -0.438 0.000 2.680 13 V HA 0.677 4.797 4.120 0.000 0.000 0.309 13 V C -0.048 175.780 176.094 -0.443 0.000 1.052 13 V CA -1.069 60.911 62.300 -0.532 0.000 0.908 13 V CB 2.045 33.602 31.823 -0.444 0.000 1.001 13 V HN 0.932 nan 8.190 nan 0.000 0.431 14 R N 1.613 121.768 120.500 -0.576 0.000 2.680 14 R HA 0.470 4.810 4.340 0.000 0.000 0.278 14 R C -0.931 175.049 176.300 -0.533 0.000 1.582 14 R CA -0.233 55.597 56.100 -0.449 0.000 1.177 14 R CB 1.807 31.878 30.300 -0.381 0.000 1.232 14 R HN 0.780 nan 8.270 nan 0.000 0.528 15 T N 0.820 115.140 114.554 -0.390 0.000 2.812 15 T HA 0.232 4.582 4.350 0.000 0.000 0.282 15 T C -1.012 173.589 174.700 -0.166 0.000 0.990 15 T CA -0.521 61.389 62.100 -0.318 0.000 0.960 15 T CB 1.557 70.285 68.868 -0.233 0.000 0.948 15 T HN 0.412 nan 8.240 nan 0.000 0.438 16 Q N 3.863 123.594 119.800 -0.115 0.000 2.348 16 Q HA 0.545 4.885 4.340 0.000 0.000 0.265 16 Q C 0.514 176.538 176.000 0.039 0.000 0.998 16 Q CA 0.248 56.037 55.803 -0.023 0.000 0.831 16 Q CB 0.995 29.737 28.738 0.007 0.000 1.251 16 Q HN 1.274 nan 8.270 nan 0.000 0.456 17 G N 3.693 112.515 108.800 0.037 0.000 2.645 17 G HA2 -0.304 3.656 3.960 0.000 0.000 0.239 17 G HA3 -0.304 3.656 3.960 0.000 0.000 0.239 17 G C -0.048 174.893 174.900 0.069 0.000 1.331 17 G CA 0.026 45.163 45.100 0.061 0.000 0.890 17 G HN 0.766 nan 8.290 nan 0.000 0.572 18 R N 0.018 120.570 120.500 0.088 0.000 2.472 18 R HA 0.294 4.634 4.340 0.000 0.000 0.279 18 R C 1.630 178.010 176.300 0.134 0.000 0.953 18 R CA 0.603 56.761 56.100 0.096 0.000 1.088 18 R CB 0.568 30.915 30.300 0.078 0.000 1.197 18 R HN 0.486 nan 8.270 nan 0.000 0.536 19 E N 0.117 120.419 120.200 0.170 0.000 2.094 19 E HA 0.061 4.411 4.350 0.000 0.000 0.193 19 E C -0.251 176.551 176.600 0.337 0.000 0.950 19 E CA 0.697 57.250 56.400 0.255 0.000 0.842 19 E CB 0.193 30.052 29.700 0.264 0.000 0.816 19 E HN 0.179 nan 8.360 nan 0.000 0.465 20 Y N -0.333 120.017 120.300 0.083 0.000 2.387 20 Y HA 0.564 5.114 4.550 0.000 0.000 0.330 20 Y C -0.317 175.478 175.900 -0.175 0.000 1.133 20 Y CA -0.777 57.228 58.100 -0.158 0.000 1.152 20 Y CB 1.546 39.924 38.460 -0.138 0.000 1.215 20 Y HN 0.059 nan 8.280 nan 0.000 0.466 21 G N 4.882 113.503 108.800 -0.298 0.000 2.267 21 G HA2 0.191 4.151 3.960 0.000 0.000 0.285 21 G HA3 0.191 4.151 3.960 0.000 0.000 0.285 21 G C -1.964 172.487 174.900 -0.748 0.000 1.323 21 G CA -0.640 44.158 45.100 -0.502 0.000 1.306 21 G HN 0.610 nan 8.290 nan 0.000 0.617 22 E N 0.906 120.488 120.200 -1.030 0.000 2.343 22 E HA 0.708 5.058 4.350 0.000 0.000 0.269 22 E C -1.093 174.945 176.600 -0.938 0.000 1.047 22 E CA -0.267 55.680 56.400 -0.756 0.000 0.874 22 E CB 0.833 30.153 29.700 -0.632 0.000 1.033 22 E HN 0.263 nan 8.360 nan 0.000 0.409 23 F N 2.636 122.521 119.950 -0.109 0.000 2.745 23 F HA 0.283 4.810 4.527 0.000 0.000 0.343 23 F C -0.953 174.873 175.800 0.043 0.000 1.196 23 F CA -0.849 57.133 58.000 -0.030 0.000 1.021 23 F CB 1.218 40.291 39.000 0.121 0.000 1.297 23 F HN 0.128 nan 8.300 nan 0.000 0.486 24 V N 4.435 124.423 119.914 0.123 0.000 2.539 24 V HA 0.590 4.710 4.120 0.000 0.000 0.292 24 V C -0.727 175.494 176.094 0.211 0.000 1.045 24 V CA -0.705 61.669 62.300 0.123 0.000 0.945 24 V CB 1.929 33.768 31.823 0.026 0.000 0.993 24 V HN 0.544 nan 8.190 nan 0.000 0.464 25 L N 4.613 125.949 121.223 0.190 0.000 2.596 25 L HA 0.629 4.969 4.340 0.000 0.000 0.265 25 L C -0.758 176.183 176.870 0.119 0.000 0.962 25 L CA 0.239 55.195 54.840 0.193 0.000 0.891 25 L CB 1.324 43.506 42.059 0.205 0.000 1.248 25 L HN 0.894 nan 8.230 nan 0.000 0.410 26 E N 5.299 125.559 120.200 0.099 0.000 2.412 26 E HA 0.613 4.963 4.350 0.000 0.000 0.279 26 E C -3.121 173.517 176.600 0.063 0.000 0.984 26 E CA -1.903 54.542 56.400 0.075 0.000 0.788 26 E CB 2.853 32.590 29.700 0.062 0.000 1.277 26 E HN 0.250 nan 8.360 nan 0.000 0.455 27 P HA 0.455 nan 4.420 nan 0.000 0.281 27 P C -0.874 176.465 177.300 0.065 0.000 1.264 27 P CA -0.472 62.658 63.100 0.050 0.000 0.824 27 P CB 0.797 32.517 31.700 0.035 0.000 1.092 28 L N 0.689 121.953 121.223 0.067 0.000 2.370 28 L HA 0.391 4.731 4.340 0.000 0.000 0.266 28 L C 0.982 177.871 176.870 0.031 0.000 1.002 28 L CA -0.911 53.995 54.840 0.109 0.000 0.818 28 L CB 1.836 43.983 42.059 0.145 0.000 1.325 28 L HN 0.335 nan 8.230 nan 0.000 0.418 29 E N 1.139 121.347 120.200 0.013 0.000 4.520 29 E HA 0.031 4.381 4.350 0.000 0.000 0.569 29 E C -0.139 176.179 176.600 -0.471 0.000 1.225 29 E CA 0.096 56.344 56.400 -0.253 0.000 3.810 29 E CB 0.326 29.832 29.700 -0.322 0.000 1.842 29 E HN 0.298 nan 8.360 nan 0.000 0.397 30 R N -0.865 119.202 120.500 -0.721 0.000 2.254 30 R HA 0.350 4.690 4.340 0.000 0.000 0.318 30 R C 0.179 176.127 176.300 -0.587 0.000 1.031 30 R CA 0.715 56.516 56.100 -0.499 0.000 0.905 30 R CB 0.441 30.549 30.300 -0.320 0.000 1.050 30 R HN 0.586 nan 8.270 nan 0.000 0.456 31 G N 3.985 112.643 108.800 -0.236 0.000 2.341 31 G HA2 -0.298 3.662 3.960 0.000 0.000 0.292 31 G HA3 -0.298 3.662 3.960 0.000 0.000 0.292 31 G C 0.416 175.401 174.900 0.143 0.000 1.021 31 G CA 0.789 45.862 45.100 -0.043 0.000 0.905 31 G HN 0.691 nan 8.290 nan 0.000 0.508 32 F N -0.536 119.413 119.950 -0.003 0.000 2.582 32 F HA 0.157 4.684 4.527 0.000 0.000 0.290 32 F C 2.700 178.467 175.800 -0.054 0.000 1.115 32 F CA 0.206 58.191 58.000 -0.025 0.000 1.445 32 F CB 0.146 39.133 39.000 -0.022 0.000 1.126 32 F HN 0.317 nan 8.300 nan 0.000 0.574 33 G N 0.188 109.080 108.800 0.154 0.000 2.442 33 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 33 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 33 G C 1.687 176.516 174.900 -0.119 0.000 1.141 33 G CA 1.187 46.309 45.100 0.036 0.000 0.763 33 G HN 0.287 nan 8.290 nan 0.000 0.554 34 V N 0.713 120.621 119.914 -0.010 0.000 2.453 34 V HA -0.089 4.031 4.120 0.000 0.000 0.247 34 V C 2.876 178.900 176.094 -0.117 0.000 1.048 34 V CA 2.786 65.055 62.300 -0.052 0.000 1.049 34 V CB -0.675 31.247 31.823 0.165 0.000 0.672 34 V HN 0.381 nan 8.190 nan 0.000 0.457 35 T N 0.816 115.366 114.554 -0.006 0.000 2.881 35 T HA -0.061 4.289 4.350 0.000 0.000 0.270 35 T C 1.651 176.287 174.700 -0.106 0.000 1.068 35 T CA 2.016 64.108 62.100 -0.014 0.000 1.131 35 T CB -0.161 68.735 68.868 0.047 0.000 0.871 35 T HN 0.464 nan 8.240 nan 0.000 0.479 36 L N -0.013 121.115 121.223 -0.160 0.000 2.269 36 L HA 0.308 4.648 4.340 0.000 0.000 0.200 36 L C 3.037 179.739 176.870 -0.279 0.000 1.069 36 L CA 0.689 55.416 54.840 -0.188 0.000 0.804 36 L CB -0.940 41.024 42.059 -0.158 0.000 0.987 36 L HN 0.253 nan 8.230 nan 0.000 0.468 37 G N 0.435 108.928 108.800 -0.511 0.000 2.491 37 G HA2 -0.366 3.594 3.960 0.000 0.000 0.218 37 G HA3 -0.366 3.594 3.960 0.000 0.000 0.218 37 G C 1.321 175.851 174.900 -0.617 0.000 1.180 37 G CA 1.301 45.885 45.100 -0.860 0.000 0.774 37 G HN 0.443 nan 8.290 nan 0.000 0.562 38 N N 1.043 119.444 118.700 -0.498 0.000 2.058 38 N HA -0.075 4.665 4.740 0.000 0.000 0.191 38 N C -0.240 175.277 175.510 0.011 0.000 1.037 38 N CA 1.272 54.334 53.050 0.021 0.000 0.848 38 N CB -0.378 38.186 38.487 0.129 0.000 1.021 38 N HN 0.159 nan 8.380 nan 0.000 0.422 39 P HA -0.122 nan 4.420 nan 0.000 0.215 39 P C 1.505 178.793 177.300 -0.020 0.000 1.157 39 P CA 1.142 64.227 63.100 -0.025 0.000 0.874 39 P CB -0.100 31.572 31.700 -0.047 0.000 0.790 40 L N -1.110 120.084 121.223 -0.049 0.000 2.127 40 L HA -0.177 4.163 4.340 0.000 0.000 0.211 40 L C 2.761 179.645 176.870 0.022 0.000 1.089 40 L CA 1.493 56.314 54.840 -0.031 0.000 0.757 40 L CB -0.768 41.252 42.059 -0.066 0.000 0.899 40 L HN -0.039 nan 8.230 nan 0.000 0.434 41 R N 0.758 121.295 120.500 0.061 0.000 2.066 41 R HA -0.138 4.202 4.340 0.000 0.000 0.232 41 R C 2.492 178.850 176.300 0.097 0.000 1.131 41 R CA 1.323 57.498 56.100 0.126 0.000 0.955 41 R CB -0.090 30.345 30.300 0.224 0.000 0.851 41 R HN 0.228 nan 8.270 nan 0.000 0.432 42 R N 0.100 120.646 120.500 0.077 0.000 2.152 42 R HA -0.083 4.257 4.340 0.000 0.000 0.232 42 R C 2.126 178.454 176.300 0.046 0.000 1.117 42 R CA 1.170 57.306 56.100 0.059 0.000 0.981 42 R CB -0.120 30.206 30.300 0.042 0.000 0.870 42 R HN 0.316 nan 8.270 nan 0.000 0.451 43 I N 0.508 121.100 120.570 0.037 0.000 2.277 43 I HA -0.175 3.995 4.170 0.000 0.000 0.243 43 I C 2.234 178.380 176.117 0.048 0.000 1.094 43 I CA 1.091 62.411 61.300 0.034 0.000 1.393 43 I CB -0.940 37.072 38.000 0.020 0.000 1.078 43 I HN 0.160 nan 8.210 nan 0.000 0.417 44 L N 0.134 121.389 121.223 0.054 0.000 2.263 44 L HA -0.228 4.112 4.340 0.000 0.000 0.216 44 L C 2.333 179.255 176.870 0.087 0.000 1.111 44 L CA 1.062 55.943 54.840 0.069 0.000 0.773 44 L CB -0.335 41.773 42.059 0.083 0.000 0.906 44 L HN 0.219 nan 8.230 nan 0.000 0.439 45 L N -1.904 119.371 121.223 0.087 0.000 2.316 45 L HA 0.006 4.346 4.340 0.000 0.000 0.207 45 L C 2.594 179.519 176.870 0.091 0.000 1.070 45 L CA 1.407 56.303 54.840 0.094 0.000 0.820 45 L CB -0.508 41.605 42.059 0.091 0.000 0.992 45 L HN 0.238 nan 8.230 nan 0.000 0.466 46 S N -2.869 112.877 115.700 0.077 0.000 2.412 46 S HA -0.019 4.451 4.470 0.000 0.000 0.223 46 S C 2.093 176.740 174.600 0.077 0.000 1.048 46 S CA 0.880 59.126 58.200 0.077 0.000 0.954 46 S CB -0.389 62.844 63.200 0.056 0.000 0.840 46 S HN 0.166 nan 8.310 nan 0.000 0.503 47 S N 0.961 116.699 115.700 0.063 0.000 2.377 47 S HA 0.343 4.813 4.470 0.000 0.000 0.223 47 S C 0.723 175.354 174.600 0.052 0.000 1.030 47 S CA -0.027 58.207 58.200 0.057 0.000 0.970 47 S CB -0.620 62.612 63.200 0.054 0.000 0.830 47 S HN 0.512 nan 8.310 nan 0.000 0.473 48 I N 4.180 124.783 120.570 0.055 0.000 2.821 48 I HA 0.027 4.197 4.170 0.000 0.000 0.294 48 I C -1.988 174.156 176.117 0.046 0.000 1.210 48 I CA -1.113 60.216 61.300 0.048 0.000 1.430 48 I CB 0.312 38.348 38.000 0.059 0.000 1.356 48 I HN 0.203 nan 8.210 nan 0.000 0.563 49 P HA 0.335 nan 4.420 nan 0.000 0.279 49 P C -0.169 177.132 177.300 0.002 0.000 1.252 49 P CA -0.101 62.977 63.100 -0.036 0.000 0.811 49 P CB 2.035 33.691 31.700 -0.074 0.000 1.035 50 G N 0.451 109.243 108.800 -0.014 0.000 3.008 50 G HA2 0.650 4.610 3.960 0.000 0.000 0.148 50 G HA3 0.650 4.610 3.960 0.000 0.000 0.148 50 G C -1.168 173.806 174.900 0.123 0.000 1.184 50 G CA -0.222 44.921 45.100 0.072 0.000 1.087 50 G HN 0.705 nan 8.290 nan 0.000 0.602 51 T N -2.520 112.172 114.554 0.231 0.000 2.853 51 T HA 0.878 5.228 4.350 0.000 0.000 0.311 51 T C -0.687 174.098 174.700 0.141 0.000 1.307 51 T CA 0.054 62.275 62.100 0.202 0.000 1.019 51 T CB 1.653 70.385 68.868 -0.225 0.000 1.264 51 T HN 2.269 nan 8.240 nan 0.000 0.497 52 A N 0.588 123.424 122.820 0.028 0.000 2.583 52 A HA 0.644 4.964 4.320 0.000 0.000 0.292 52 A C -1.120 176.364 177.584 -0.166 0.000 1.045 52 A CA -0.846 51.085 52.037 -0.178 0.000 0.672 52 A CB 0.935 19.662 19.000 -0.455 0.000 1.283 52 A HN 1.062 nan 8.150 nan 0.000 0.419 53 V N 2.224 122.039 119.914 -0.165 0.000 2.446 53 V HA 0.218 4.338 4.120 0.000 0.000 0.276 53 V C 1.237 177.235 176.094 -0.158 0.000 1.030 53 V CA 1.246 63.469 62.300 -0.130 0.000 1.033 53 V CB 0.493 32.259 31.823 -0.095 0.000 0.993 53 V HN 1.018 nan 8.190 nan 0.000 0.477 54 T N 2.553 117.018 114.554 -0.148 0.000 3.044 54 T HA 0.080 4.430 4.350 0.000 0.000 0.255 54 T C 0.697 175.299 174.700 -0.164 0.000 1.073 54 T CA 0.865 62.826 62.100 -0.232 0.000 1.125 54 T CB 0.271 69.001 68.868 -0.231 0.000 0.908 54 T HN 0.619 nan 8.240 nan 0.000 0.480 55 S N -0.146 115.508 115.700 -0.076 0.000 2.588 55 S HA 0.639 5.110 4.470 0.000 0.000 0.269 55 S C -2.004 172.607 174.600 0.018 0.000 1.157 55 S CA -0.701 57.488 58.200 -0.018 0.000 0.824 55 S CB 1.544 64.737 63.200 -0.012 0.000 1.126 55 S HN 0.004 nan 8.310 nan 0.000 0.464 56 V N 2.539 122.485 119.914 0.053 0.000 3.049 56 V HA 0.655 4.775 4.120 0.000 0.000 0.309 56 V C -1.807 174.387 176.094 0.166 0.000 1.148 56 V CA -0.742 61.609 62.300 0.085 0.000 0.990 56 V CB 1.910 33.758 31.823 0.042 0.000 1.039 56 V HN 0.902 nan 8.190 nan 0.000 0.430 57 Y N 3.880 124.184 120.300 0.006 0.000 2.317 57 Y HA 0.635 5.185 4.550 0.000 0.000 0.325 57 Y C -0.941 174.955 175.900 -0.006 0.000 1.066 57 Y CA -1.128 56.972 58.100 0.000 0.000 1.203 57 Y CB 1.009 39.474 38.460 0.008 0.000 1.127 57 Y HN 0.504 nan 8.280 nan 0.000 0.451 58 I N 5.366 125.681 120.570 -0.424 0.000 2.395 58 I HA 0.152 4.322 4.170 0.000 0.000 0.289 58 I C 1.428 177.042 176.117 -0.839 0.000 1.023 58 I CA 0.074 61.092 61.300 -0.471 0.000 1.350 58 I CB 1.431 39.267 38.000 -0.273 0.000 1.409 58 I HN 0.811 nan 8.210 nan 0.000 0.507 59 E N 3.099 122.921 120.200 -0.630 0.000 2.033 59 E HA -0.244 4.106 4.350 0.000 0.000 0.199 59 E C 0.725 177.127 176.600 -0.330 0.000 1.011 59 E CA 1.629 57.715 56.400 -0.522 0.000 0.815 59 E CB 0.265 29.841 29.700 -0.205 0.000 0.755 59 E HN 0.579 nan 8.360 nan 0.000 0.451 60 D N -0.359 119.912 120.400 -0.214 0.000 2.349 60 D HA 0.023 4.663 4.640 0.000 0.000 0.215 60 D C -0.402 175.819 176.300 -0.131 0.000 1.016 60 D CA 0.089 54.013 54.000 -0.125 0.000 0.870 60 D CB 0.511 41.260 40.800 -0.084 0.000 0.917 60 D HN -0.075 nan 8.370 nan 0.000 0.524 61 V N 1.351 121.145 119.914 -0.200 0.000 2.607 61 V HA 0.084 4.204 4.120 0.000 0.000 0.289 61 V C 1.252 177.268 176.094 -0.130 0.000 1.053 61 V CA -0.157 62.026 62.300 -0.195 0.000 0.996 61 V CB 1.909 33.600 31.823 -0.221 0.000 0.995 61 V HN -0.079 nan 8.190 nan 0.000 0.476 62 L N 3.383 124.532 121.223 -0.123 0.000 2.515 62 L HA 0.258 4.598 4.340 0.000 0.000 0.202 62 L C 0.881 177.815 176.870 0.107 0.000 1.056 62 L CA 0.640 55.514 54.840 0.057 0.000 0.847 62 L CB -0.327 41.846 42.059 0.190 0.000 1.131 62 L HN 0.806 nan 8.230 nan 0.000 0.484 63 H N -1.537 117.578 119.070 0.075 0.000 2.676 63 H HA 0.322 4.878 4.556 0.000 0.000 0.352 63 H C 0.167 175.535 175.328 0.066 0.000 1.193 63 H CA -0.683 55.430 56.048 0.109 0.000 1.243 63 H CB 1.171 31.035 29.762 0.171 0.000 1.751 63 H HN 0.057 nan 8.280 nan 0.000 0.567 64 E N 0.319 120.599 120.200 0.133 0.000 2.347 64 E HA -0.044 4.306 4.350 0.000 0.000 0.196 64 E C -0.148 176.241 176.600 -0.352 0.000 1.008 64 E CA 0.376 56.674 56.400 -0.170 0.000 0.852 64 E CB 0.050 29.568 29.700 -0.302 0.000 0.783 64 E HN 0.439 nan 8.360 nan 0.000 0.505 65 F N 0.529 120.569 119.950 0.150 0.000 2.819 65 F HA 0.284 4.811 4.527 0.000 0.000 0.294 65 F C 0.491 176.385 175.800 0.157 0.000 1.166 65 F CA -0.328 57.763 58.000 0.151 0.000 1.374 65 F CB 0.634 39.731 39.000 0.162 0.000 0.956 65 F HN -0.159 nan 8.300 nan 0.000 0.509 66 S N -0.272 115.459 115.700 0.051 0.000 2.722 66 S HA 0.619 5.089 4.470 0.000 0.000 0.292 66 S C -0.127 174.451 174.600 -0.037 0.000 1.135 66 S CA -0.338 57.831 58.200 -0.051 0.000 1.003 66 S CB 1.469 64.427 63.200 -0.403 0.000 1.067 66 S HN 0.161 nan 8.310 nan 0.000 0.546 67 T N 2.072 116.614 114.554 -0.020 0.000 2.848 67 T HA 0.625 4.975 4.350 0.000 0.000 0.285 67 T C -1.215 173.463 174.700 -0.036 0.000 0.995 67 T CA -0.633 61.455 62.100 -0.020 0.000 0.970 67 T CB 0.167 69.041 68.868 0.010 0.000 0.976 67 T HN 0.394 nan 8.240 nan 0.000 0.441 68 I N 6.806 127.347 120.570 -0.048 0.000 2.353 68 I HA 0.414 4.584 4.170 0.000 0.000 0.293 68 I C -2.149 173.947 176.117 -0.035 0.000 0.992 68 I CA -2.501 58.768 61.300 -0.052 0.000 1.268 68 I CB 1.023 38.981 38.000 -0.071 0.000 1.387 68 I HN 0.441 nan 8.210 nan 0.000 0.478 69 P HA 0.154 nan 4.420 nan 0.000 0.267 69 P C 0.886 178.172 177.300 -0.023 0.000 1.200 69 P CA 0.489 63.577 63.100 -0.020 0.000 0.772 69 P CB 0.607 32.296 31.700 -0.017 0.000 0.855 70 G N 0.615 109.404 108.800 -0.017 0.000 2.168 70 G HA2 -0.209 3.751 3.960 0.000 0.000 0.263 70 G HA3 -0.209 3.751 3.960 0.000 0.000 0.263 70 G C -0.083 174.807 174.900 -0.018 0.000 0.977 70 G CA 0.094 45.184 45.100 -0.017 0.000 0.659 70 G HN 0.521 nan 8.290 nan 0.000 0.533 71 V N 1.099 121.002 119.914 -0.019 0.000 2.380 71 V HA 0.375 4.495 4.120 0.000 0.000 0.286 71 V C 1.383 177.473 176.094 -0.006 0.000 1.015 71 V CA -0.001 62.288 62.300 -0.017 0.000 0.834 71 V CB 1.444 33.245 31.823 -0.036 0.000 1.009 71 V HN 0.408 nan 8.190 nan 0.000 0.428 72 K N 4.027 124.432 120.400 0.009 0.000 2.000 72 K HA -0.160 4.160 4.320 0.000 0.000 0.218 72 K C 0.954 177.564 176.600 0.018 0.000 1.053 72 K CA 1.767 58.064 56.287 0.016 0.000 0.946 72 K CB 0.082 32.600 32.500 0.029 0.000 0.723 72 K HN 0.821 nan 8.250 nan 0.000 0.446 73 E N 2.340 122.558 120.200 0.029 0.000 2.415 73 E HA -0.029 4.321 4.350 0.000 0.000 0.262 73 E C -0.731 175.865 176.600 -0.008 0.000 1.038 73 E CA 0.128 56.541 56.400 0.021 0.000 0.921 73 E CB 0.275 29.992 29.700 0.029 0.000 0.950 73 E HN 0.395 nan 8.360 nan 0.000 0.438 74 D N 0.375 120.768 120.400 -0.011 0.000 2.294 74 D HA 0.174 4.814 4.640 0.000 0.000 0.250 74 D C 1.020 177.287 176.300 -0.056 0.000 1.058 74 D CA -0.848 53.137 54.000 -0.025 0.000 0.950 74 D CB 1.115 41.912 40.800 -0.006 0.000 1.158 74 D HN 0.121 nan 8.370 nan 0.000 0.453 75 V N 1.231 121.097 119.914 -0.080 0.000 2.317 75 V HA -0.289 3.831 4.120 0.000 0.000 0.251 75 V C 2.159 178.177 176.094 -0.127 0.000 1.065 75 V CA 1.594 63.827 62.300 -0.112 0.000 1.049 75 V CB -0.517 31.220 31.823 -0.143 0.000 0.651 75 V HN 0.593 nan 8.190 nan 0.000 0.450 76 V N -0.532 119.292 119.914 -0.150 0.000 2.343 76 V HA -0.272 3.848 4.120 0.000 0.000 0.247 76 V C 2.344 178.383 176.094 -0.091 0.000 1.051 76 V CA 2.153 64.353 62.300 -0.167 0.000 1.036 76 V CB -0.655 31.056 31.823 -0.187 0.000 0.654 76 V HN 0.594 nan 8.190 nan 0.000 0.451 77 E N -0.234 119.932 120.200 -0.056 0.000 2.152 77 E HA -0.117 4.233 4.350 0.000 0.000 0.192 77 E C 2.108 178.687 176.600 -0.034 0.000 0.983 77 E CA 1.048 57.432 56.400 -0.027 0.000 0.818 77 E CB -0.110 29.590 29.700 -0.001 0.000 0.758 77 E HN 0.596 nan 8.360 nan 0.000 0.467 78 I N 0.859 121.395 120.570 -0.056 0.000 2.133 78 I HA -0.241 3.929 4.170 0.000 0.000 0.238 78 I C 2.403 178.485 176.117 -0.059 0.000 1.074 78 I CA 0.884 62.142 61.300 -0.071 0.000 1.342 78 I CB -0.469 37.481 38.000 -0.083 0.000 1.053 78 I HN 0.154 nan 8.210 nan 0.000 0.404 79 I N -0.024 120.508 120.570 -0.064 0.000 2.399 79 I HA -0.267 3.903 4.170 0.000 0.000 0.254 79 I C 2.379 178.467 176.117 -0.047 0.000 1.146 79 I CA 1.661 62.928 61.300 -0.055 0.000 1.412 79 I CB -0.775 37.180 38.000 -0.075 0.000 1.076 79 I HN 0.232 nan 8.210 nan 0.000 0.432 80 L N 1.040 122.235 121.223 -0.046 0.000 2.027 80 L HA -0.154 4.186 4.340 0.000 0.000 0.206 80 L C 2.169 179.027 176.870 -0.021 0.000 1.074 80 L CA 1.778 56.600 54.840 -0.030 0.000 0.745 80 L CB -0.508 41.537 42.059 -0.022 0.000 0.898 80 L HN 0.277 nan 8.230 nan 0.000 0.433 81 N N -0.364 118.324 118.700 -0.020 0.000 2.364 81 N HA -0.152 4.588 4.740 0.000 0.000 0.183 81 N C 1.831 177.334 175.510 -0.012 0.000 1.022 81 N CA 1.068 54.110 53.050 -0.013 0.000 0.883 81 N CB -0.093 38.375 38.487 -0.032 0.000 0.965 81 N HN 0.324 nan 8.380 nan 0.000 0.438 82 L N 0.814 122.027 121.223 -0.016 0.000 2.109 82 L HA -0.116 4.224 4.340 0.000 0.000 0.207 82 L C 2.306 179.156 176.870 -0.032 0.000 1.086 82 L CA 0.973 55.809 54.840 -0.007 0.000 0.760 82 L CB -0.218 41.839 42.059 -0.004 0.000 0.910 82 L HN 0.146 nan 8.230 nan 0.000 0.437 83 K N -0.157 120.217 120.400 -0.044 0.000 2.281 83 K HA -0.213 4.107 4.320 0.000 0.000 0.203 83 K C 1.708 178.279 176.600 -0.048 0.000 1.046 83 K CA 1.166 57.415 56.287 -0.064 0.000 0.938 83 K CB 0.191 32.656 32.500 -0.059 0.000 0.737 83 K HN 0.130 nan 8.250 nan 0.000 0.458 84 E N 0.686 120.870 120.200 -0.026 0.000 2.299 84 E HA -0.036 4.314 4.350 0.000 0.000 0.193 84 E C 0.104 176.695 176.600 -0.015 0.000 0.998 84 E CA 0.063 56.454 56.400 -0.014 0.000 0.851 84 E CB -0.174 29.525 29.700 -0.000 0.000 0.795 84 E HN 0.263 nan 8.360 nan 0.000 0.492 85 L N 1.211 122.422 121.223 -0.020 0.000 2.534 85 L HA 0.072 4.412 4.340 0.000 0.000 0.271 85 L C -0.283 176.556 176.870 -0.053 0.000 1.178 85 L CA 0.003 54.828 54.840 -0.025 0.000 0.907 85 L CB 0.841 42.885 42.059 -0.026 0.000 1.164 85 L HN -0.198 nan 8.230 nan 0.000 0.482 86 V N 7.699 127.586 119.914 -0.046 0.000 2.334 86 V HA 0.614 4.734 4.120 0.000 0.000 0.281 86 V C -0.234 175.807 176.094 -0.087 0.000 1.016 86 V CA -0.111 62.153 62.300 -0.060 0.000 0.832 86 V CB 1.417 33.223 31.823 -0.028 0.000 0.999 86 V HN 0.823 nan 8.190 nan 0.000 0.439 87 V N 4.654 124.481 119.914 -0.145 0.000 2.975 87 V HA 0.804 4.924 4.120 0.000 0.000 0.318 87 V C -0.227 175.718 176.094 -0.248 0.000 1.077 87 V CA -0.989 61.198 62.300 -0.188 0.000 1.000 87 V CB 1.836 33.515 31.823 -0.241 0.000 1.066 87 V HN 0.956 nan 8.190 nan 0.000 0.452 88 R N 2.231 122.596 120.500 -0.225 0.000 2.539 88 R HA 0.404 4.744 4.340 0.000 0.000 0.295 88 R C -1.465 174.764 176.300 -0.120 0.000 1.138 88 R CA -0.433 55.537 56.100 -0.216 0.000 0.936 88 R CB 1.201 31.453 30.300 -0.080 0.000 1.182 88 R HN 0.847 nan 8.270 nan 0.000 0.459 89 F N 2.326 122.275 119.950 -0.003 0.000 2.368 89 F HA 0.370 4.897 4.527 0.000 0.000 0.315 89 F C 0.920 176.718 175.800 -0.003 0.000 1.145 89 F CA -1.103 56.893 58.000 -0.007 0.000 1.095 89 F CB 0.562 39.554 39.000 -0.013 0.000 1.286 89 F HN 0.209 nan 8.300 nan 0.000 0.530 90 L N 0.222 121.595 121.223 0.249 0.000 2.638 90 L HA 0.299 4.639 4.340 0.000 0.000 0.232 90 L C -0.344 176.574 176.870 0.080 0.000 1.099 90 L CA 0.388 55.307 54.840 0.132 0.000 0.883 90 L CB -0.521 41.587 42.059 0.080 0.000 1.136 90 L HN 0.801 nan 8.230 nan 0.000 0.492 91 N N -2.301 116.415 118.700 0.027 0.000 2.598 91 N HA 0.287 5.027 4.740 0.000 0.000 0.263 91 N C -2.388 173.033 175.510 -0.148 0.000 1.254 91 N CA -1.126 51.900 53.050 -0.040 0.000 0.863 91 N CB 1.865 40.330 38.487 -0.036 0.000 1.586 91 N HN -0.403 nan 8.380 nan 0.000 0.491 92 P HA -0.210 nan 4.420 nan 0.000 0.218 92 P C 0.902 178.082 177.300 -0.201 0.000 1.152 92 P CA 1.827 64.829 63.100 -0.163 0.000 0.857 92 P CB 0.020 31.662 31.700 -0.096 0.000 0.787 93 S N -1.617 113.990 115.700 -0.156 0.000 2.420 93 S HA -0.157 4.313 4.470 0.000 0.000 0.237 93 S C 0.860 175.340 174.600 -0.199 0.000 1.023 93 S CA 1.008 59.124 58.200 -0.140 0.000 0.991 93 S CB -1.151 61.992 63.200 -0.095 0.000 0.792 93 S HN 0.019 nan 8.310 nan 0.000 0.488 94 L N 2.072 123.099 121.223 -0.327 0.000 2.352 94 L HA 0.426 4.766 4.340 0.000 0.000 0.272 94 L C 0.951 177.365 176.870 -0.759 0.000 1.109 94 L CA -0.047 54.502 54.840 -0.485 0.000 0.952 94 L CB 1.027 42.755 42.059 -0.552 0.000 1.314 94 L HN 0.113 nan 8.230 nan 0.000 0.427 95 Q N -0.270 119.288 119.800 -0.403 0.000 2.226 95 Q HA 0.127 4.467 4.340 0.000 0.000 0.199 95 Q C 0.729 176.643 176.000 -0.143 0.000 0.945 95 Q CA 0.579 56.205 55.803 -0.295 0.000 0.861 95 Q CB 0.330 28.973 28.738 -0.159 0.000 0.953 95 Q HN 0.451 nan 8.270 nan 0.000 0.490 96 T N 0.659 115.161 114.554 -0.087 0.000 2.985 96 T HA 0.540 4.890 4.350 0.000 0.000 0.315 96 T C -1.513 173.200 174.700 0.021 0.000 1.001 96 T CA -0.623 61.483 62.100 0.011 0.000 1.016 96 T CB 0.625 69.492 68.868 -0.002 0.000 0.993 96 T HN -0.082 nan 8.240 nan 0.000 0.454 97 V N 5.212 125.181 119.914 0.091 0.000 2.417 97 V HA 0.477 4.597 4.120 0.000 0.000 0.291 97 V C 0.577 176.692 176.094 0.035 0.000 1.024 97 V CA -0.737 61.605 62.300 0.070 0.000 0.861 97 V CB 1.813 33.720 31.823 0.140 0.000 0.985 97 V HN 0.920 nan 8.190 nan 0.000 0.436 98 T N 6.615 121.179 114.554 0.017 0.000 2.762 98 T HA 0.436 4.786 4.350 0.000 0.000 0.303 98 T C -0.241 174.461 174.700 0.003 0.000 0.977 98 T CA -0.194 61.912 62.100 0.009 0.000 0.961 98 T CB 0.339 69.221 68.868 0.025 0.000 0.944 98 T HN 0.244 nan 8.240 nan 0.000 0.481 99 L N 4.526 125.713 121.223 -0.060 0.000 2.331 99 L HA 0.465 4.805 4.340 0.000 0.000 0.278 99 L C -0.161 176.815 176.870 0.176 0.000 1.106 99 L CA 0.020 54.804 54.840 -0.094 0.000 0.824 99 L CB 0.661 42.357 42.059 -0.604 0.000 1.142 99 L HN 0.538 nan 8.230 nan 0.000 0.443 100 L N 5.234 126.633 121.223 0.293 0.000 2.346 100 L HA 0.733 5.073 4.340 0.000 0.000 0.274 100 L C -0.992 176.073 176.870 0.326 0.000 1.007 100 L CA -0.765 54.254 54.840 0.297 0.000 0.818 100 L CB 1.898 44.049 42.059 0.153 0.000 1.284 100 L HN 0.617 nan 8.230 nan 0.000 0.424 101 L N 3.472 124.760 121.223 0.108 0.000 2.545 101 L HA 0.640 4.980 4.340 0.000 0.000 0.258 101 L C -1.936 174.851 176.870 -0.139 0.000 0.942 101 L CA -0.532 54.217 54.840 -0.151 0.000 0.855 101 L CB 2.010 43.623 42.059 -0.744 0.000 1.374 101 L HN 0.458 nan 8.230 nan 0.000 0.411 102 K N 3.426 123.753 120.400 -0.122 0.000 2.581 102 K HA 0.870 5.190 4.320 0.000 0.000 0.249 102 K C -1.584 174.959 176.600 -0.095 0.000 0.966 102 K CA -0.423 55.806 56.287 -0.096 0.000 0.811 102 K CB 2.039 34.509 32.500 -0.050 0.000 1.223 102 K HN 0.884 nan 8.250 nan 0.000 0.438 103 A N 2.685 125.445 122.820 -0.101 0.000 2.475 103 A HA 0.727 5.047 4.320 0.000 0.000 0.301 103 A C -1.010 176.534 177.584 -0.066 0.000 1.059 103 A CA -0.662 51.325 52.037 -0.083 0.000 0.710 103 A CB 1.447 20.387 19.000 -0.100 0.000 1.288 103 A HN 0.762 nan 8.150 nan 0.000 0.408 104 E N 0.912 121.082 120.200 -0.049 0.000 2.369 104 E HA 0.701 5.051 4.350 0.000 0.000 0.270 104 E C 0.343 176.924 176.600 -0.033 0.000 0.909 104 E CA -0.363 56.013 56.400 -0.040 0.000 0.775 104 E CB 1.374 31.054 29.700 -0.033 0.000 1.270 104 E HN 2.143 nan 8.360 nan 0.000 0.445 105 G N 1.502 110.285 108.800 -0.028 0.000 2.593 105 G HA2 -0.208 3.752 3.960 0.000 0.000 0.237 105 G HA3 -0.208 3.752 3.960 0.000 0.000 0.237 105 G C -2.335 172.553 174.900 -0.020 0.000 1.312 105 G CA -0.345 44.742 45.100 -0.022 0.000 0.896 105 G HN 0.500 nan 8.290 nan 0.000 0.574 106 P HA 0.206 nan 4.420 nan 0.000 0.285 106 P C 0.122 177.415 177.300 -0.011 0.000 1.521 106 P CA 0.872 63.965 63.100 -0.012 0.000 0.792 106 P CB -0.155 31.539 31.700 -0.010 0.000 1.613 107 K N 0.546 120.937 120.400 -0.016 0.000 2.208 107 K HA 0.258 4.578 4.320 0.000 0.000 0.247 107 K C -0.340 176.254 176.600 -0.010 0.000 0.953 107 K CA -0.716 55.562 56.287 -0.015 0.000 0.837 107 K CB 1.450 33.936 32.500 -0.023 0.000 1.131 107 K HN -0.117 nan 8.250 nan 0.000 0.431 108 E N 2.133 122.333 120.200 0.001 0.000 2.229 108 E HA 0.140 4.490 4.350 0.000 0.000 0.283 108 E C -0.708 175.889 176.600 -0.006 0.000 1.030 108 E CA -0.537 55.876 56.400 0.023 0.000 0.836 108 E CB 1.731 31.459 29.700 0.048 0.000 1.068 108 E HN 0.288 nan 8.360 nan 0.000 0.401 109 V N 4.928 124.821 119.914 -0.036 0.000 2.368 109 V HA 0.136 4.256 4.120 0.000 0.000 0.266 109 V C 0.402 176.434 176.094 -0.103 0.000 1.045 109 V CA -0.467 61.772 62.300 -0.102 0.000 0.899 109 V CB 0.243 31.968 31.823 -0.164 0.000 1.006 109 V HN 0.404 nan 8.190 nan 0.000 0.470 110 K N 3.219 123.576 120.400 -0.071 0.000 2.245 110 K HA 0.698 5.018 4.320 0.000 0.000 0.234 110 K C 1.178 177.759 176.600 -0.032 0.000 1.021 110 K CA -0.471 55.797 56.287 -0.031 0.000 0.898 110 K CB 1.523 34.029 32.500 0.010 0.000 1.163 110 K HN 0.456 nan 8.250 nan 0.000 0.459 111 A N 0.823 123.674 122.820 0.051 0.000 2.066 111 A HA -0.142 4.178 4.320 0.000 0.000 0.218 111 A C 1.827 179.538 177.584 0.212 0.000 1.157 111 A CA 1.265 53.415 52.037 0.189 0.000 0.670 111 A CB -0.439 18.671 19.000 0.183 0.000 0.804 111 A HN 0.712 nan 8.150 nan 0.000 0.453 112 R N -0.438 120.123 120.500 0.101 0.000 2.235 112 R HA -0.064 4.276 4.340 0.000 0.000 0.213 112 R C 0.416 176.759 176.300 0.073 0.000 1.059 112 R CA 1.473 57.627 56.100 0.091 0.000 0.997 112 R CB -0.584 29.747 30.300 0.052 0.000 0.884 112 R HN 0.225 nan 8.270 nan 0.000 0.462 113 D N 0.693 121.097 120.400 0.005 0.000 2.264 113 D HA -0.029 4.611 4.640 0.000 0.000 0.208 113 D C -0.186 176.083 176.300 -0.052 0.000 0.966 113 D CA 0.661 54.623 54.000 -0.063 0.000 0.864 113 D CB -0.137 40.567 40.800 -0.160 0.000 0.933 113 D HN 0.119 nan 8.370 nan 0.000 0.499 114 F N 0.977 120.922 119.950 -0.008 0.000 2.608 114 F HA -0.033 4.494 4.527 0.000 0.000 0.380 114 F C 0.860 176.661 175.800 0.002 0.000 1.083 114 F CA -0.626 57.371 58.000 -0.004 0.000 1.266 114 F CB 0.406 39.404 39.000 -0.004 0.000 1.076 114 F HN -0.150 nan 8.300 nan 0.000 0.574 115 L N 6.421 127.771 121.223 0.212 0.000 2.534 115 L HA 0.081 4.421 4.340 0.000 0.000 0.271 115 L C -1.834 175.109 176.870 0.122 0.000 1.178 115 L CA -1.397 53.520 54.840 0.128 0.000 0.907 115 L CB -0.414 41.702 42.059 0.095 0.000 1.164 115 L HN 0.368 nan 8.230 nan 0.000 0.482 116 P HA 0.048 nan 4.420 nan 0.000 0.265 116 P C -0.633 176.697 177.300 0.050 0.000 1.193 116 P CA -0.007 63.132 63.100 0.064 0.000 0.765 116 P CB 0.676 32.407 31.700 0.052 0.000 0.823 117 V N 3.161 123.100 119.914 0.041 0.000 2.513 117 V HA 0.360 4.480 4.120 0.000 0.000 0.299 117 V C 1.305 177.420 176.094 0.035 0.000 1.035 117 V CA -0.082 62.240 62.300 0.036 0.000 0.889 117 V CB 1.087 32.930 31.823 0.033 0.000 0.988 117 V HN 0.714 nan 8.190 nan 0.000 0.440 118 A N 3.317 126.155 122.820 0.030 0.000 1.879 118 A HA -0.260 4.060 4.320 0.000 0.000 0.222 118 A C 1.535 179.139 177.584 0.034 0.000 1.368 118 A CA 2.711 54.764 52.037 0.027 0.000 0.707 118 A CB -0.551 18.460 19.000 0.019 0.000 0.846 118 A HN 0.844 nan 8.150 nan 0.000 0.468 119 D N -1.588 118.835 120.400 0.039 0.000 2.340 119 D HA 0.265 4.905 4.640 0.000 0.000 0.220 119 D C -0.046 176.310 176.300 0.094 0.000 1.039 119 D CA 0.187 54.219 54.000 0.053 0.000 0.866 119 D CB 0.330 41.151 40.800 0.036 0.000 0.913 119 D HN 0.146 nan 8.370 nan 0.000 0.523 120 V N 0.309 120.274 119.914 0.085 0.000 2.667 120 V HA 0.380 4.500 4.120 0.000 0.000 0.308 120 V C -0.664 175.455 176.094 0.041 0.000 1.048 120 V CA -0.651 61.705 62.300 0.093 0.000 0.928 120 V CB 2.605 34.482 31.823 0.090 0.000 1.004 120 V HN -0.063 nan 8.190 nan 0.000 0.444 121 E N 4.556 124.765 120.200 0.015 0.000 2.343 121 E HA 0.543 4.893 4.350 0.000 0.000 0.270 121 E C -1.626 174.955 176.600 -0.031 0.000 0.895 121 E CA -0.802 55.598 56.400 0.001 0.000 0.767 121 E CB 2.124 31.831 29.700 0.011 0.000 1.248 121 E HN 0.663 nan 8.360 nan 0.000 0.440 122 I N 4.321 124.881 120.570 -0.016 0.000 2.405 122 I HA 0.229 4.399 4.170 0.000 0.000 0.280 122 I C 0.772 176.889 176.117 -0.000 0.000 1.027 122 I CA -0.361 60.926 61.300 -0.022 0.000 1.161 122 I CB 1.114 39.114 38.000 0.000 0.000 1.300 122 I HN 0.565 nan 8.210 nan 0.000 0.463 123 M N 2.959 122.554 119.600 -0.009 0.000 2.561 123 M HA 0.057 4.537 4.480 0.000 0.000 0.238 123 M C 0.581 176.890 176.300 0.014 0.000 1.131 123 M CA 0.612 55.916 55.300 0.007 0.000 1.046 123 M CB -0.185 32.418 32.600 0.006 0.000 1.532 123 M HN 0.491 nan 8.290 nan 0.000 0.497 124 N N 0.483 119.191 118.700 0.013 0.000 2.990 124 N HA 0.197 4.937 4.740 0.000 0.000 0.288 124 N C -2.236 173.299 175.510 0.041 0.000 1.624 124 N CA -2.042 51.022 53.050 0.023 0.000 0.961 124 N CB 0.559 39.054 38.487 0.013 0.000 1.259 124 N HN -0.073 nan 8.380 nan 0.000 0.489 125 P HA -0.048 nan 4.420 nan 0.000 0.212 125 P C 0.759 178.089 177.300 0.051 0.000 1.180 125 P CA 0.925 64.056 63.100 0.052 0.000 0.906 125 P CB 0.319 32.044 31.700 0.041 0.000 0.782 126 D N -0.494 119.931 120.400 0.041 0.000 2.378 126 D HA -0.022 4.618 4.640 0.000 0.000 0.227 126 D C 0.445 176.777 176.300 0.053 0.000 1.012 126 D CA -0.129 53.896 54.000 0.041 0.000 0.905 126 D CB -0.747 40.073 40.800 0.033 0.000 0.895 126 D HN 0.033 nan 8.370 nan 0.000 0.532 127 L N 1.078 122.333 121.223 0.053 0.000 2.540 127 L HA 0.068 4.408 4.340 0.000 0.000 0.276 127 L C 0.014 176.926 176.870 0.070 0.000 1.212 127 L CA -0.160 54.716 54.840 0.060 0.000 0.893 127 L CB 0.357 42.445 42.059 0.048 0.000 1.138 127 L HN -0.049 nan 8.230 nan 0.000 0.491 128 H N 5.019 124.091 119.070 0.003 0.000 2.878 128 H HA 0.253 4.809 4.556 0.000 0.000 0.290 128 H C 0.437 175.760 175.328 -0.008 0.000 1.065 128 H CA -0.293 55.750 56.048 -0.007 0.000 1.477 128 H CB 0.637 30.392 29.762 -0.011 0.000 1.484 128 H HN 0.701 nan 8.280 nan 0.000 0.504 129 I N 3.657 123.918 120.570 -0.515 0.000 2.628 129 I HA 0.303 4.473 4.170 0.000 0.000 0.255 129 I C 0.950 176.643 176.117 -0.707 0.000 1.119 129 I CA 1.077 62.091 61.300 -0.476 0.000 1.448 129 I CB -0.945 36.906 38.000 -0.249 0.000 1.133 129 I HN 0.712 nan 8.210 nan 0.000 0.438 130 A N 0.189 122.599 122.820 -0.684 0.000 2.586 130 A HA 0.573 4.893 4.320 0.000 0.000 0.291 130 A C -0.607 177.006 177.584 0.049 0.000 1.062 130 A CA -0.265 51.593 52.037 -0.298 0.000 0.666 130 A CB 0.756 19.657 19.000 -0.163 0.000 1.281 130 A HN 0.135 nan 8.150 nan 0.000 0.421 131 T N -0.189 114.457 114.554 0.154 0.000 2.809 131 T HA 0.642 4.992 4.350 0.000 0.000 0.296 131 T C -0.823 173.897 174.700 0.032 0.000 1.015 131 T CA -0.374 61.790 62.100 0.108 0.000 0.954 131 T CB 0.252 69.180 68.868 0.101 0.000 0.950 131 T HN 0.488 nan 8.240 nan 0.000 0.450 132 L N 3.086 124.313 121.223 0.006 0.000 2.307 132 L HA 0.498 4.838 4.340 0.000 0.000 0.282 132 L C 1.382 178.248 176.870 -0.007 0.000 1.051 132 L CA -0.251 54.582 54.840 -0.011 0.000 0.804 132 L CB 1.426 43.469 42.059 -0.028 0.000 1.197 132 L HN 0.815 nan 8.230 nan 0.000 0.431 133 E N 1.381 121.575 120.200 -0.009 0.000 2.025 133 E HA 0.033 4.383 4.350 0.000 0.000 0.198 133 E C -0.300 176.294 176.600 -0.011 0.000 0.955 133 E CA 0.376 56.772 56.400 -0.008 0.000 0.862 133 E CB 0.483 30.179 29.700 -0.007 0.000 0.837 133 E HN 0.570 nan 8.360 nan 0.000 0.488 134 E N -1.958 118.235 120.200 -0.012 0.000 2.356 134 E HA 0.359 4.709 4.350 0.000 0.000 0.275 134 E C -0.595 175.997 176.600 -0.014 0.000 0.904 134 E CA 0.058 56.450 56.400 -0.012 0.000 0.757 134 E CB 1.659 31.353 29.700 -0.010 0.000 1.232 134 E HN 0.463 nan 8.360 nan 0.000 0.442 135 G N 2.110 110.900 108.800 -0.015 0.000 2.296 135 G HA2 -0.220 3.740 3.960 0.000 0.000 0.282 135 G HA3 -0.220 3.740 3.960 0.000 0.000 0.282 135 G C 0.513 175.399 174.900 -0.022 0.000 1.014 135 G CA 0.468 45.557 45.100 -0.017 0.000 0.812 135 G HN 0.736 nan 8.290 nan 0.000 0.508 136 G N -0.283 108.502 108.800 -0.025 0.000 2.444 136 G HA2 0.502 4.462 3.960 0.000 0.000 0.303 136 G HA3 0.502 4.462 3.960 0.000 0.000 0.303 136 G C 0.162 175.038 174.900 -0.040 0.000 1.032 136 G CA -0.553 44.529 45.100 -0.032 0.000 1.137 136 G HN 0.454 nan 8.290 nan 0.000 0.430 137 R N 2.477 122.951 120.500 -0.044 0.000 2.215 137 R HA 0.408 4.748 4.340 0.000 0.000 0.336 137 R C -0.879 175.380 176.300 -0.068 0.000 0.996 137 R CA -0.578 55.491 56.100 -0.051 0.000 0.847 137 R CB 1.038 31.311 30.300 -0.044 0.000 1.127 137 R HN 0.494 nan 8.270 nan 0.000 0.465 138 L N 4.066 125.242 121.223 -0.077 0.000 2.377 138 L HA 0.484 4.824 4.340 0.000 0.000 0.270 138 L C -1.437 175.372 176.870 -0.102 0.000 0.991 138 L CA -0.444 54.338 54.840 -0.098 0.000 0.851 138 L CB 1.285 43.280 42.059 -0.107 0.000 1.218 138 L HN 0.483 nan 8.230 nan 0.000 0.420 139 N N 7.454 126.092 118.700 -0.104 0.000 2.531 139 N HA 0.508 5.248 4.740 0.000 0.000 0.268 139 N C -1.285 174.169 175.510 -0.093 0.000 1.023 139 N CA -0.330 52.669 53.050 -0.085 0.000 0.896 139 N CB 1.420 39.870 38.487 -0.061 0.000 1.233 139 N HN 0.766 nan 8.380 nan 0.000 0.512 140 M N 0.810 120.375 119.600 -0.059 0.000 2.691 140 M HA 0.625 5.105 4.480 0.000 0.000 0.293 140 M C -1.384 174.976 176.300 0.100 0.000 1.259 140 M CA -0.704 54.586 55.300 -0.016 0.000 0.827 140 M CB 2.251 34.831 32.600 -0.033 0.000 1.753 140 M HN 0.162 nan 8.290 nan 0.000 0.465 141 E N 1.140 121.439 120.200 0.164 0.000 2.255 141 E HA 0.594 4.944 4.350 0.000 0.000 0.256 141 E C -1.434 175.269 176.600 0.172 0.000 0.887 141 E CA -0.996 55.521 56.400 0.195 0.000 0.782 141 E CB 1.966 31.785 29.700 0.199 0.000 1.214 141 E HN 0.492 nan 8.360 nan 0.000 0.417 142 V N 2.314 122.329 119.914 0.168 0.000 2.347 142 V HA 0.410 4.530 4.120 0.000 0.000 0.280 142 V C 0.259 176.357 176.094 0.007 0.000 1.021 142 V CA -1.011 61.342 62.300 0.089 0.000 0.847 142 V CB 0.639 32.529 31.823 0.112 0.000 0.990 142 V HN 0.717 nan 8.190 nan 0.000 0.444 143 R N 4.454 124.956 120.500 0.004 0.000 2.641 143 R HA 0.578 4.918 4.340 0.000 0.000 0.269 143 R C -1.113 175.167 176.300 -0.034 0.000 1.074 143 R CA 0.044 56.136 56.100 -0.013 0.000 1.133 143 R CB 1.127 31.419 30.300 -0.013 0.000 1.029 143 R HN 0.468 nan 8.270 nan 0.000 0.488 144 V N 2.933 122.847 119.914 -0.001 0.000 2.733 144 V HA 0.366 4.486 4.120 0.000 0.000 0.306 144 V C -1.051 175.132 176.094 0.148 0.000 1.084 144 V CA -0.760 61.554 62.300 0.024 0.000 0.905 144 V CB 1.894 33.706 31.823 -0.019 0.000 1.010 144 V HN 0.947 nan 8.190 nan 0.000 0.424 145 D N 1.601 122.122 120.400 0.201 0.000 2.493 145 D HA 0.569 5.209 4.640 0.000 0.000 0.239 145 D C -0.625 175.962 176.300 0.477 0.000 1.049 145 D CA -0.751 53.441 54.000 0.321 0.000 1.008 145 D CB 2.216 43.170 40.800 0.256 0.000 1.398 145 D HN 0.533 nan 8.370 nan 0.000 0.513 146 R N 1.069 121.787 120.500 0.363 0.000 2.288 146 R HA 0.686 5.026 4.340 0.000 0.000 0.326 146 R C -0.453 175.611 176.300 -0.393 0.000 0.959 146 R CA -0.391 55.800 56.100 0.152 0.000 0.834 146 R CB 0.511 30.984 30.300 0.288 0.000 1.157 146 R HN 0.478 nan 8.270 nan 0.000 0.470 147 G N 1.784 109.772 108.800 -1.353 0.000 2.947 147 G HA2 0.557 4.517 3.960 0.000 0.000 0.293 147 G HA3 0.557 4.517 3.960 0.000 0.000 0.293 147 G C -1.491 172.607 174.900 -1.337 0.000 1.243 147 G CA -0.395 43.725 45.100 -1.633 0.000 0.802 147 G HN 0.374 nan 8.290 nan 0.000 0.560 148 V N -0.709 118.776 119.914 -0.716 0.000 2.888 148 V HA 0.851 4.971 4.120 0.000 0.000 0.309 148 V C 0.890 177.139 176.094 0.258 0.000 1.114 148 V CA 0.198 62.434 62.300 -0.107 0.000 0.940 148 V CB 0.619 32.412 31.823 -0.050 0.000 1.021 148 V HN 2.480 nan 8.190 nan 0.000 0.426 149 G N 1.962 110.941 108.800 0.298 0.000 2.562 149 G HA2 -0.255 3.705 3.960 0.000 0.000 0.250 149 G HA3 -0.255 3.705 3.960 0.000 0.000 0.250 149 G C -0.981 174.133 174.900 0.357 0.000 1.269 149 G CA 0.592 45.870 45.100 0.297 0.000 0.919 149 G HN 1.531 nan 8.290 nan 0.000 0.574 150 Y N -0.209 120.180 120.300 0.149 0.000 2.335 150 Y HA 0.580 5.130 4.550 0.000 0.000 0.338 150 Y C 0.031 175.980 175.900 0.081 0.000 0.977 150 Y CA -0.644 57.501 58.100 0.075 0.000 1.114 150 Y CB 1.895 40.379 38.460 0.041 0.000 1.182 150 Y HN 0.526 nan 8.280 nan 0.000 0.463 151 V N 8.682 128.507 119.914 -0.149 0.000 2.380 151 V HA 0.327 4.447 4.120 0.000 0.000 0.286 151 V C -2.369 173.627 176.094 -0.163 0.000 1.015 151 V CA -2.176 60.118 62.300 -0.010 0.000 0.834 151 V CB 1.247 33.171 31.823 0.168 0.000 1.009 151 V HN 0.724 nan 8.190 nan 0.000 0.428 152 P HA 0.049 nan 4.420 nan 0.000 0.266 152 P C 0.877 177.943 177.300 -0.391 0.000 1.193 152 P CA 0.271 63.303 63.100 -0.113 0.000 0.770 152 P CB 0.853 32.560 31.700 0.011 0.000 0.836 153 A N 3.169 125.817 122.820 -0.286 0.000 2.076 153 A HA -0.224 4.096 4.320 0.000 0.000 0.220 153 A C 1.654 179.020 177.584 -0.365 0.000 1.160 153 A CA 1.716 53.563 52.037 -0.317 0.000 0.653 153 A CB -0.866 18.123 19.000 -0.019 0.000 0.801 153 A HN 0.548 nan 8.150 nan 0.000 0.455 154 E N -0.120 119.941 120.200 -0.232 0.000 2.158 154 E HA -0.052 4.298 4.350 0.000 0.000 0.191 154 E C 1.938 178.446 176.600 -0.153 0.000 0.982 154 E CA 1.083 57.407 56.400 -0.127 0.000 0.823 154 E CB -0.150 29.519 29.700 -0.053 0.000 0.766 154 E HN 0.591 nan 8.360 nan 0.000 0.468 155 K N 0.168 120.427 120.400 -0.234 0.000 2.025 155 K HA -0.113 4.207 4.320 0.000 0.000 0.207 155 K C 2.153 178.694 176.600 -0.098 0.000 1.049 155 K CA 1.560 57.762 56.287 -0.141 0.000 0.933 155 K CB -0.070 32.371 32.500 -0.098 0.000 0.714 155 K HN 0.488 nan 8.250 nan 0.000 0.438 156 H N -1.920 117.165 119.070 0.025 0.000 2.418 156 H HA 0.131 4.687 4.556 0.000 0.000 0.300 156 H C 0.732 176.073 175.328 0.021 0.000 1.041 156 H CA 0.570 56.634 56.048 0.027 0.000 1.364 156 H CB -0.236 29.544 29.762 0.030 0.000 1.439 156 H HN 0.210 nan 8.280 nan 0.000 0.540 157 G N 3.486 112.459 108.800 0.288 0.000 2.331 157 G HA2 -0.218 3.742 3.960 0.000 0.000 0.254 157 G HA3 -0.218 3.742 3.960 0.000 0.000 0.254 157 G C -0.262 174.744 174.900 0.177 0.000 0.879 157 G CA 0.223 45.446 45.100 0.205 0.000 1.287 157 G HN 0.332 nan 8.290 nan 0.000 0.383 158 I N 1.768 122.440 120.570 0.170 0.000 2.472 158 I HA 0.411 4.581 4.170 0.000 0.000 0.290 158 I C 0.427 176.566 176.117 0.036 0.000 1.016 158 I CA -0.397 60.933 61.300 0.050 0.000 1.348 158 I CB 1.581 39.559 38.000 -0.037 0.000 1.417 158 I HN 0.192 nan 8.210 nan 0.000 0.521 159 K N 5.027 125.435 120.400 0.013 0.000 2.895 159 K HA 0.248 4.568 4.320 0.000 0.000 0.191 159 K C -0.139 176.441 176.600 -0.033 0.000 1.117 159 K CA -0.273 56.013 56.287 -0.003 0.000 0.988 159 K CB 0.939 33.443 32.500 0.007 0.000 1.181 159 K HN 0.416 nan 8.250 nan 0.000 0.598 160 D N 0.534 120.903 120.400 -0.051 0.000 2.091 160 D HA -0.092 4.548 4.640 0.000 0.000 0.199 160 D C 0.472 176.687 176.300 -0.140 0.000 0.980 160 D CA 1.341 55.294 54.000 -0.078 0.000 0.831 160 D CB 0.315 41.073 40.800 -0.069 0.000 0.987 160 D HN 0.046 nan 8.370 nan 0.000 0.460 161 R N 0.261 120.628 120.500 -0.221 0.000 2.664 161 R HA 0.335 4.675 4.340 0.000 0.000 0.286 161 R C 0.856 177.042 176.300 -0.189 0.000 0.967 161 R CA -0.479 55.415 56.100 -0.343 0.000 0.933 161 R CB 0.792 30.547 30.300 -0.908 0.000 1.146 161 R HN 0.054 nan 8.270 nan 0.000 0.468 162 I N -0.062 120.433 120.570 -0.124 0.000 2.264 162 I HA -0.197 3.973 4.170 0.000 0.000 0.248 162 I C 0.831 176.966 176.117 0.029 0.000 1.111 162 I CA 1.630 62.913 61.300 -0.029 0.000 1.382 162 I CB -0.253 37.742 38.000 -0.008 0.000 1.060 162 I HN 0.560 nan 8.210 nan 0.000 0.418 163 N N 1.244 119.988 118.700 0.073 0.000 2.336 163 N HA 0.258 4.998 4.740 0.000 0.000 0.189 163 N C 0.722 176.388 175.510 0.260 0.000 1.113 163 N CA -0.014 53.153 53.050 0.196 0.000 0.858 163 N CB 0.302 38.972 38.487 0.307 0.000 0.970 163 N HN 0.412 nan 8.380 nan 0.000 0.471 164 A N 1.467 124.416 122.820 0.216 0.000 2.406 164 A HA 0.364 4.684 4.320 0.000 0.000 0.243 164 A C 0.171 177.837 177.584 0.137 0.000 1.082 164 A CA -0.069 52.116 52.037 0.246 0.000 0.786 164 A CB 0.041 19.111 19.000 0.116 0.000 1.029 164 A HN 0.331 nan 8.150 nan 0.000 0.495 165 I N -1.146 119.490 120.570 0.109 0.000 2.418 165 I HA 0.553 4.723 4.170 0.000 0.000 0.287 165 I C -2.897 173.255 176.117 0.058 0.000 1.008 165 I CA -2.577 58.766 61.300 0.072 0.000 1.104 165 I CB 1.992 40.014 38.000 0.037 0.000 1.264 165 I HN 0.230 nan 8.210 nan 0.000 0.438 166 P HA 0.240 nan 4.420 nan 0.000 0.270 166 P C -0.792 176.559 177.300 0.085 0.000 1.223 166 P CA -0.198 62.965 63.100 0.105 0.000 0.785 166 P CB 0.963 32.777 31.700 0.190 0.000 0.923 167 V N 0.707 120.679 119.914 0.097 0.000 2.876 167 V HA 0.220 4.340 4.120 0.000 0.000 0.312 167 V C -0.774 175.346 176.094 0.045 0.000 1.085 167 V CA -0.890 61.428 62.300 0.030 0.000 0.945 167 V CB 1.946 33.750 31.823 -0.033 0.000 1.017 167 V HN 0.507 nan 8.190 nan 0.000 0.428 168 D N 2.461 122.835 120.400 -0.043 0.000 2.493 168 D HA 0.383 5.023 4.640 0.000 0.000 0.240 168 D C 0.213 176.335 176.300 -0.297 0.000 1.142 168 D CA 0.127 54.032 54.000 -0.158 0.000 0.872 168 D CB 0.610 41.310 40.800 -0.166 0.000 1.173 168 D HN 0.867 nan 8.370 nan 0.000 0.467 169 A N 2.340 124.919 122.820 -0.402 0.000 2.362 169 A HA 0.480 4.800 4.320 0.000 0.000 0.276 169 A C 0.041 177.145 177.584 -0.801 0.000 1.153 169 A CA -0.862 50.787 52.037 -0.647 0.000 0.813 169 A CB 0.425 19.014 19.000 -0.685 0.000 1.081 169 A HN 0.681 nan 8.150 nan 0.000 0.507 170 V N 0.505 120.027 119.914 -0.654 0.000 2.305 170 V HA 0.511 4.631 4.120 0.000 0.000 0.275 170 V C -0.421 175.532 176.094 -0.235 0.000 1.020 170 V CA -0.236 61.852 62.300 -0.354 0.000 0.811 170 V CB -0.149 31.570 31.823 -0.173 0.000 1.031 170 V HN 0.695 nan 8.190 nan 0.000 0.439 171 F N 1.458 121.404 119.950 -0.007 0.000 2.749 171 F HA 0.372 4.899 4.527 0.000 0.000 0.300 171 F C 1.604 177.423 175.800 0.031 0.000 1.103 171 F CA 0.031 58.035 58.000 0.008 0.000 1.342 171 F CB 0.440 39.453 39.000 0.020 0.000 1.098 171 F HN 0.540 nan 8.300 nan 0.000 0.586 172 S N 1.189 117.019 115.700 0.217 0.000 2.489 172 S HA 0.237 4.707 4.470 0.000 0.000 0.277 172 S C -1.803 172.872 174.600 0.125 0.000 1.230 172 S CA -1.200 57.097 58.200 0.162 0.000 1.053 172 S CB 0.943 64.230 63.200 0.145 0.000 0.955 172 S HN -0.123 nan 8.310 nan 0.000 0.488 173 P HA 0.105 nan 4.420 nan 0.000 0.245 173 P C -0.931 176.435 177.300 0.109 0.000 1.212 173 P CA 0.267 63.422 63.100 0.092 0.000 0.774 173 P CB 0.119 31.865 31.700 0.076 0.000 0.999 174 V N -0.620 119.366 119.914 0.120 0.000 2.409 174 V HA 0.386 4.506 4.120 0.000 0.000 0.291 174 V C 1.367 177.545 176.094 0.139 0.000 1.020 174 V CA -0.669 61.718 62.300 0.145 0.000 0.848 174 V CB 2.337 34.246 31.823 0.143 0.000 0.990 174 V HN -0.109 nan 8.190 nan 0.000 0.430 175 R N 3.015 123.607 120.500 0.154 0.000 2.105 175 R HA 0.272 4.612 4.340 0.000 0.000 0.214 175 R C 0.251 176.626 176.300 0.125 0.000 1.091 175 R CA 0.586 56.751 56.100 0.107 0.000 1.007 175 R CB 0.423 30.750 30.300 0.045 0.000 0.912 175 R HN 0.812 nan 8.270 nan 0.000 0.450 176 R N -0.190 120.440 120.500 0.217 0.000 2.643 176 R HA 0.408 4.748 4.340 0.000 0.000 0.269 176 R C -1.452 175.059 176.300 0.352 0.000 1.037 176 R CA -0.803 55.443 56.100 0.244 0.000 0.894 176 R CB 2.054 32.471 30.300 0.195 0.000 1.238 176 R HN -0.141 nan 8.270 nan 0.000 0.459 177 V N 0.552 120.627 119.914 0.269 0.000 2.815 177 V HA 0.899 5.019 4.120 0.000 0.000 0.314 177 V C -0.576 175.663 176.094 0.241 0.000 1.064 177 V CA -0.688 61.764 62.300 0.253 0.000 0.952 177 V CB 1.861 33.808 31.823 0.207 0.000 1.020 177 V HN 1.011 nan 8.190 nan 0.000 0.439 178 A N 3.744 126.704 122.820 0.233 0.000 2.513 178 A HA 0.882 5.202 4.320 0.000 0.000 0.296 178 A C -1.335 176.382 177.584 0.223 0.000 1.052 178 A CA -0.451 51.693 52.037 0.177 0.000 0.714 178 A CB 1.474 20.583 19.000 0.182 0.000 1.279 178 A HN 1.319 nan 8.150 nan 0.000 0.397 179 F N 0.228 120.235 119.950 0.095 0.000 2.576 179 F HA 0.835 5.362 4.527 0.000 0.000 0.313 179 F C -0.662 175.182 175.800 0.074 0.000 1.078 179 F CA -0.720 57.330 58.000 0.083 0.000 0.921 179 F CB 1.720 40.768 39.000 0.079 0.000 1.232 179 F HN 0.516 nan 8.300 nan 0.000 0.459 180 Q N 2.519 122.505 119.800 0.309 0.000 2.356 180 Q HA 0.594 4.934 4.340 0.000 0.000 0.270 180 Q C -1.528 174.640 176.000 0.281 0.000 1.058 180 Q CA -1.151 54.764 55.803 0.187 0.000 0.802 180 Q CB 3.290 32.087 28.738 0.097 0.000 1.303 180 Q HN 0.716 nan 8.270 nan 0.000 0.444 181 V N 2.946 123.003 119.914 0.239 0.000 2.250 181 V HA 0.178 4.298 4.120 0.000 0.000 0.268 181 V C -0.175 175.988 176.094 0.115 0.000 1.043 181 V CA -0.754 61.664 62.300 0.197 0.000 0.814 181 V CB 0.647 32.609 31.823 0.231 0.000 1.072 181 V HN 0.603 nan 8.190 nan 0.000 0.451 182 E N 2.205 122.460 120.200 0.091 0.000 2.266 182 E HA 0.347 4.697 4.350 0.000 0.000 0.277 182 E C -0.713 175.917 176.600 0.049 0.000 1.018 182 E CA -0.783 55.653 56.400 0.061 0.000 0.840 182 E CB 1.364 31.096 29.700 0.052 0.000 1.082 182 E HN 0.566 nan 8.360 nan 0.000 0.395 183 D N 1.826 122.248 120.400 0.036 0.000 2.455 183 D HA 0.062 4.702 4.640 0.000 0.000 0.241 183 D C -0.104 176.210 176.300 0.023 0.000 1.138 183 D CA 0.605 54.620 54.000 0.025 0.000 0.877 183 D CB 0.925 41.735 40.800 0.017 0.000 1.187 183 D HN 0.307 nan 8.370 nan 0.000 0.451 184 T N 0.311 114.877 114.554 0.020 0.000 2.907 184 T HA 0.426 4.776 4.350 0.000 0.000 0.292 184 T C -0.747 173.960 174.700 0.012 0.000 1.043 184 T CA -1.073 61.038 62.100 0.019 0.000 1.003 184 T CB 1.238 70.121 68.868 0.025 0.000 1.084 184 T HN 0.436 nan 8.240 nan 0.000 0.483 185 R N 3.418 123.925 120.500 0.011 0.000 2.295 185 R HA 0.681 5.021 4.340 0.000 0.000 0.324 185 R C -1.261 175.043 176.300 0.008 0.000 0.968 185 R CA -0.920 55.185 56.100 0.007 0.000 0.837 185 R CB 0.877 31.181 30.300 0.006 0.000 1.133 185 R HN 0.379 nan 8.270 nan 0.000 0.450 186 L N 4.004 125.230 121.223 0.006 0.000 2.294 186 L HA 0.420 4.760 4.340 0.000 0.000 0.283 186 L C 1.200 178.072 176.870 0.004 0.000 1.015 186 L CA 0.300 55.144 54.840 0.006 0.000 0.831 186 L CB 1.528 43.591 42.059 0.007 0.000 1.217 186 L HN 0.956 nan 8.230 nan 0.000 0.420 187 G N 4.161 112.963 108.800 0.004 0.000 3.011 187 G HA2 -0.484 3.476 3.960 0.000 0.000 0.312 187 G HA3 -0.484 3.476 3.960 0.000 0.000 0.312 187 G C 0.918 175.819 174.900 0.001 0.000 1.189 187 G CA 1.838 46.939 45.100 0.003 0.000 1.054 187 G HN 0.904 nan 8.290 nan 0.000 0.823 188 Q N -0.758 119.042 119.800 0.001 0.000 1.946 188 Q HA 0.171 4.511 4.340 0.000 0.000 0.199 188 Q C 1.424 177.423 176.000 -0.003 0.000 0.979 188 Q CA 1.058 56.860 55.803 -0.001 0.000 0.834 188 Q CB 0.020 28.757 28.738 -0.001 0.000 0.899 188 Q HN 0.354 nan 8.270 nan 0.000 0.431 189 R N 0.446 120.942 120.500 -0.005 0.000 2.343 189 R HA 0.297 4.637 4.340 0.000 0.000 0.320 189 R C 0.182 176.476 176.300 -0.009 0.000 0.956 189 R CA 0.046 56.141 56.100 -0.009 0.000 0.836 189 R CB 1.377 31.668 30.300 -0.014 0.000 1.151 189 R HN 0.276 nan 8.270 nan 0.000 0.450 190 T N 1.013 115.562 114.554 -0.008 0.000 2.867 190 T HA -0.121 4.229 4.350 0.000 0.000 0.268 190 T C -0.268 174.426 174.700 -0.010 0.000 1.057 190 T CA 1.292 63.388 62.100 -0.006 0.000 1.136 190 T CB -0.333 68.532 68.868 -0.004 0.000 0.874 190 T HN 0.692 nan 8.240 nan 0.000 0.466 191 D N 2.093 122.483 120.400 -0.017 0.000 2.429 191 D HA 0.381 5.021 4.640 0.000 0.000 0.253 191 D C -0.411 175.867 176.300 -0.036 0.000 1.294 191 D CA 0.201 54.185 54.000 -0.025 0.000 1.063 191 D CB -0.474 40.306 40.800 -0.033 0.000 1.096 191 D HN 0.323 nan 8.370 nan 0.000 0.516 192 L N 1.100 122.308 121.223 -0.025 0.000 2.469 192 L HA 0.477 4.817 4.340 0.000 0.000 0.256 192 L C -0.715 176.149 176.870 -0.010 0.000 1.006 192 L CA -1.291 53.532 54.840 -0.028 0.000 0.832 192 L CB 2.262 44.313 42.059 -0.013 0.000 1.421 192 L HN 0.058 nan 8.230 nan 0.000 0.410 193 D N 0.707 121.104 120.400 -0.006 0.000 2.198 193 D HA 0.495 5.135 4.640 0.000 0.000 0.247 193 D C -0.852 175.479 176.300 0.051 0.000 1.010 193 D CA -0.374 53.642 54.000 0.028 0.000 0.880 193 D CB 2.015 42.834 40.800 0.032 0.000 1.209 193 D HN 0.281 nan 8.370 nan 0.000 0.451 194 K N 2.378 122.818 120.400 0.067 0.000 2.604 194 K HA 0.454 4.774 4.320 0.000 0.000 0.247 194 K C -1.806 174.854 176.600 0.100 0.000 0.956 194 K CA -0.810 55.522 56.287 0.076 0.000 0.896 194 K CB 0.767 33.304 32.500 0.062 0.000 1.131 194 K HN 0.281 nan 8.250 nan 0.000 0.440 195 L N 4.218 125.503 121.223 0.103 0.000 2.282 195 L HA 0.566 4.906 4.340 0.000 0.000 0.288 195 L C -0.984 175.970 176.870 0.141 0.000 1.033 195 L CA 0.355 55.269 54.840 0.123 0.000 0.807 195 L CB 1.605 43.698 42.059 0.056 0.000 1.209 195 L HN 0.762 nan 8.230 nan 0.000 0.423 196 T N 4.545 119.203 114.554 0.172 0.000 2.906 196 T HA 0.555 4.905 4.350 0.000 0.000 0.302 196 T C -0.583 174.240 174.700 0.206 0.000 1.002 196 T CA -0.671 61.526 62.100 0.161 0.000 0.988 196 T CB 0.477 69.405 68.868 0.100 0.000 0.972 196 T HN 0.752 nan 8.240 nan 0.000 0.447 197 L N 2.045 123.406 121.223 0.230 0.000 2.305 197 L HA 0.767 5.107 4.340 0.000 0.000 0.284 197 L C -0.072 176.928 176.870 0.217 0.000 1.013 197 L CA -1.347 53.646 54.840 0.256 0.000 0.819 197 L CB 1.300 43.507 42.059 0.246 0.000 1.227 197 L HN 0.665 nan 8.230 nan 0.000 0.417 198 R N 3.578 124.165 120.500 0.146 0.000 2.229 198 R HA 0.726 5.066 4.340 0.000 0.000 0.328 198 R C -1.282 175.059 176.300 0.068 0.000 1.009 198 R CA -0.603 55.526 56.100 0.048 0.000 0.864 198 R CB 1.055 31.361 30.300 0.009 0.000 1.085 198 R HN 0.571 nan 8.270 nan 0.000 0.453 199 I N 2.214 122.839 120.570 0.092 0.000 2.433 199 I HA 0.340 4.510 4.170 0.000 0.000 0.292 199 I C -0.467 175.726 176.117 0.125 0.000 1.001 199 I CA -0.521 60.874 61.300 0.158 0.000 1.119 199 I CB 1.301 39.434 38.000 0.222 0.000 1.289 199 I HN 0.465 nan 8.210 nan 0.000 0.438 200 W N 4.573 126.000 121.300 0.211 0.000 2.520 200 W HA 0.591 5.251 4.660 0.000 0.000 0.323 200 W C -0.571 176.019 176.519 0.118 0.000 1.062 200 W CA -0.500 56.932 57.345 0.144 0.000 1.215 200 W CB 2.354 31.831 29.460 0.028 0.000 1.340 200 W HN 0.391 nan 8.180 nan 0.000 0.516 201 T N -0.637 114.124 114.554 0.346 0.000 2.876 201 T HA 0.109 4.459 4.350 0.000 0.000 0.289 201 T C 0.547 175.350 174.700 0.172 0.000 1.014 201 T CA -0.694 61.537 62.100 0.218 0.000 0.986 201 T CB 1.969 70.942 68.868 0.174 0.000 1.021 201 T HN 0.341 nan 8.240 nan 0.000 0.458 202 D N 0.666 121.137 120.400 0.119 0.000 2.378 202 D HA 0.149 4.789 4.640 0.000 0.000 0.222 202 D C 1.645 177.984 176.300 0.065 0.000 0.980 202 D CA 1.017 55.064 54.000 0.078 0.000 0.907 202 D CB -0.413 40.418 40.800 0.051 0.000 0.899 202 D HN 1.054 nan 8.370 nan 0.000 0.527 203 G N -0.632 108.214 108.800 0.077 0.000 2.391 203 G HA2 -0.337 3.623 3.960 0.000 0.000 0.204 203 G HA3 -0.337 3.623 3.960 0.000 0.000 0.204 203 G C 1.209 176.134 174.900 0.040 0.000 1.012 203 G CA 0.553 45.689 45.100 0.060 0.000 0.651 203 G HN 0.355 nan 8.290 nan 0.000 0.494 204 S N -0.115 115.599 115.700 0.023 0.000 2.380 204 S HA 0.015 4.485 4.470 0.000 0.000 0.229 204 S C 1.494 176.108 174.600 0.024 0.000 1.050 204 S CA 3.094 61.292 58.200 -0.003 0.000 1.100 204 S CB -0.531 62.659 63.200 -0.016 0.000 0.984 204 S HN 1.857 nan 8.310 nan 0.000 0.434 205 V N -2.342 117.601 119.914 0.047 0.000 3.103 205 V HA 0.760 4.880 4.120 0.000 0.000 0.318 205 V C 0.129 176.271 176.094 0.080 0.000 1.114 205 V CA -0.720 61.615 62.300 0.060 0.000 1.020 205 V CB 1.256 33.114 31.823 0.059 0.000 1.085 205 V HN 0.166 nan 8.190 nan 0.000 0.446 206 T N 0.796 115.401 114.554 0.085 0.000 2.912 206 T HA 0.525 4.875 4.350 0.000 0.000 0.280 206 T C -1.945 172.836 174.700 0.136 0.000 0.989 206 T CA -1.434 60.732 62.100 0.109 0.000 0.995 206 T CB 1.665 70.594 68.868 0.103 0.000 1.077 206 T HN 0.725 nan 8.240 nan 0.000 0.531 207 P HA -0.028 nan 4.420 nan 0.000 0.215 207 P C 1.612 179.044 177.300 0.219 0.000 1.153 207 P CA 0.690 63.945 63.100 0.258 0.000 0.853 207 P CB 0.062 31.968 31.700 0.342 0.000 0.788 208 L N -0.140 121.261 121.223 0.298 0.000 2.027 208 L HA -0.181 4.159 4.340 0.000 0.000 0.206 208 L C 2.166 179.039 176.870 0.006 0.000 1.074 208 L CA 1.832 56.751 54.840 0.130 0.000 0.745 208 L CB -0.712 41.516 42.059 0.281 0.000 0.898 208 L HN -0.083 nan 8.230 nan 0.000 0.433 209 E N 0.103 120.336 120.200 0.055 0.000 2.058 209 E HA -0.283 4.067 4.350 0.000 0.000 0.194 209 E C 2.177 178.781 176.600 0.006 0.000 0.997 209 E CA 1.239 57.658 56.400 0.031 0.000 0.801 209 E CB -0.366 29.363 29.700 0.048 0.000 0.746 209 E HN 0.708 nan 8.360 nan 0.000 0.450 210 A N 1.592 124.423 122.820 0.018 0.000 1.865 210 A HA -0.205 4.115 4.320 0.000 0.000 0.217 210 A C 2.272 179.835 177.584 -0.035 0.000 1.191 210 A CA 1.524 53.569 52.037 0.013 0.000 0.623 210 A CB -0.818 18.212 19.000 0.050 0.000 0.826 210 A HN 0.268 nan 8.150 nan 0.000 0.444 211 L N 0.339 121.501 121.223 -0.101 0.000 2.013 211 L HA -0.256 4.084 4.340 0.000 0.000 0.212 211 L C 1.901 178.680 176.870 -0.151 0.000 1.073 211 L CA 2.825 57.556 54.840 -0.182 0.000 0.753 211 L CB -0.761 41.044 42.059 -0.424 0.000 0.890 211 L HN 0.418 nan 8.230 nan 0.000 0.432 212 N N -0.608 118.015 118.700 -0.128 0.000 2.084 212 N HA -0.209 4.531 4.740 0.000 0.000 0.190 212 N C 1.870 177.339 175.510 -0.069 0.000 1.030 212 N CA 1.720 54.712 53.050 -0.097 0.000 0.849 212 N CB -0.242 38.210 38.487 -0.059 0.000 1.012 212 N HN 0.510 nan 8.380 nan 0.000 0.423 213 Q N -0.199 119.574 119.800 -0.044 0.000 2.170 213 Q HA -0.019 4.321 4.340 0.000 0.000 0.203 213 Q C 2.027 178.012 176.000 -0.026 0.000 0.976 213 Q CA 1.450 57.237 55.803 -0.027 0.000 0.858 213 Q CB -0.111 28.622 28.738 -0.008 0.000 0.907 213 Q HN 0.438 nan 8.270 nan 0.000 0.433 214 A N 0.043 122.843 122.820 -0.034 0.000 1.858 214 A HA -0.150 4.170 4.320 0.000 0.000 0.216 214 A C 2.283 179.841 177.584 -0.042 0.000 1.190 214 A CA 1.436 53.456 52.037 -0.028 0.000 0.617 214 A CB -0.814 18.165 19.000 -0.035 0.000 0.827 214 A HN 0.226 nan 8.150 nan 0.000 0.443 215 V N 0.234 120.101 119.914 -0.077 0.000 2.469 215 V HA -0.209 3.911 4.120 0.000 0.000 0.251 215 V C 2.637 178.687 176.094 -0.073 0.000 1.064 215 V CA 2.145 64.389 62.300 -0.092 0.000 1.066 215 V CB -0.673 31.068 31.823 -0.136 0.000 0.667 215 V HN 0.512 nan 8.190 nan 0.000 0.461 216 E N 0.171 120.333 120.200 -0.063 0.000 2.047 216 E HA -0.127 4.223 4.350 0.000 0.000 0.191 216 E C 2.122 178.696 176.600 -0.042 0.000 0.987 216 E CA 1.289 57.654 56.400 -0.059 0.000 0.799 216 E CB -0.231 29.438 29.700 -0.052 0.000 0.752 216 E HN 0.607 nan 8.360 nan 0.000 0.449 217 I N 0.592 121.157 120.570 -0.008 0.000 2.454 217 I HA -0.271 3.899 4.170 0.000 0.000 0.254 217 I C 2.378 178.561 176.117 0.110 0.000 1.156 217 I CA 0.526 61.855 61.300 0.048 0.000 1.433 217 I CB -0.151 37.897 38.000 0.080 0.000 1.082 217 I HN 0.047 nan 8.210 nan 0.000 0.432 218 L N -0.023 121.228 121.223 0.046 0.000 2.044 218 L HA -0.111 4.229 4.340 0.000 0.000 0.205 218 L C 2.721 179.591 176.870 -0.001 0.000 1.075 218 L CA 1.502 56.364 54.840 0.036 0.000 0.747 218 L CB -0.474 41.573 42.059 -0.020 0.000 0.903 218 L HN 0.060 nan 8.230 nan 0.000 0.435 219 R N -0.316 120.153 120.500 -0.052 0.000 2.083 219 R HA -0.201 4.139 4.340 0.000 0.000 0.237 219 R C 2.206 178.417 176.300 -0.148 0.000 1.137 219 R CA 1.699 57.743 56.100 -0.093 0.000 0.951 219 R CB -0.307 29.933 30.300 -0.100 0.000 0.851 219 R HN 0.438 nan 8.270 nan 0.000 0.434 220 E N -0.735 119.366 120.200 -0.165 0.000 2.171 220 E HA -0.213 4.137 4.350 0.000 0.000 0.197 220 E C 1.697 178.031 176.600 -0.445 0.000 0.997 220 E CA 1.092 57.311 56.400 -0.301 0.000 0.810 220 E CB 0.026 29.596 29.700 -0.217 0.000 0.738 220 E HN 0.436 nan 8.360 nan 0.000 0.467 221 H N -0.914 118.104 119.070 -0.088 0.000 2.525 221 H HA -0.014 4.542 4.556 0.000 0.000 0.275 221 H C 1.789 176.983 175.328 -0.223 0.000 0.984 221 H CA 0.381 56.435 56.048 0.011 0.000 1.264 221 H CB 0.393 30.157 29.762 0.003 0.000 1.432 221 H HN 0.137 nan 8.280 nan 0.000 0.549 222 L N 0.262 121.405 121.223 -0.134 0.000 2.395 222 L HA -0.035 4.305 4.340 0.000 0.000 0.218 222 L C 2.216 178.989 176.870 -0.162 0.000 1.130 222 L CA 1.233 55.983 54.840 -0.150 0.000 0.826 222 L CB -0.218 41.801 42.059 -0.068 0.000 0.941 222 L HN 0.058 nan 8.230 nan 0.000 0.451 223 T N -2.283 112.092 114.554 -0.298 0.000 3.065 223 T HA -0.065 4.285 4.350 0.000 0.000 0.252 223 T C 1.102 175.611 174.700 -0.319 0.000 1.099 223 T CA 0.260 62.176 62.100 -0.307 0.000 1.063 223 T CB -0.172 68.445 68.868 -0.420 0.000 0.948 223 T HN 0.253 nan 8.240 nan 0.000 0.506 224 Y N 0.115 120.331 120.300 -0.139 0.000 2.584 224 Y HA 0.314 4.864 4.550 0.000 0.000 0.317 224 Y C 0.866 176.760 175.900 -0.010 0.000 1.208 224 Y CA -0.393 57.644 58.100 -0.104 0.000 1.299 224 Y CB -0.767 37.614 38.460 -0.132 0.000 1.047 224 Y HN 0.365 nan 8.280 nan 0.000 0.506 225 F N -1.680 118.325 119.950 0.092 0.000 2.684 225 F HA 0.077 4.604 4.527 0.000 0.000 0.298 225 F C 2.004 177.821 175.800 0.028 0.000 1.120 225 F CA -0.311 57.725 58.000 0.059 0.000 1.332 225 F CB 0.366 39.387 39.000 0.034 0.000 0.986 225 F HN 0.010 nan 8.300 nan 0.000 0.524 226 S N 1.130 116.946 115.700 0.193 0.000 2.325 226 S HA -0.087 4.384 4.470 0.000 0.000 0.214 226 S C 0.935 175.587 174.600 0.087 0.000 1.031 226 S CA 0.514 58.775 58.200 0.101 0.000 0.972 226 S CB -0.283 62.947 63.200 0.050 0.000 0.908 226 S HN 0.417 nan 8.310 nan 0.000 0.453 227 N N 2.786 121.542 118.700 0.094 0.000 2.437 227 N HA 0.367 5.107 4.740 0.000 0.000 0.243 227 N C -2.892 172.660 175.510 0.070 0.000 1.041 227 N CA -1.007 52.084 53.050 0.069 0.000 0.940 227 N CB 0.356 38.881 38.487 0.063 0.000 1.133 227 N HN 0.221 nan 8.380 nan 0.000 0.506 228 P HA 0.215 nan 4.420 nan 0.000 0.274 228 P C -0.302 177.018 177.300 0.033 0.000 1.256 228 P CA -0.280 62.843 63.100 0.038 0.000 0.795 228 P CB 0.816 32.527 31.700 0.018 0.000 1.038 229 Q N 0.000 119.817 119.800 0.028 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 229 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481