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 2ppb_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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 L N -2.026 119.197 121.223 -0.000 0.000 2.664 2 L HA 0.472 4.812 4.340 0.000 0.000 0.198 2 L C 0.816 177.687 176.870 0.002 0.000 1.057 2 L CA -0.016 54.825 54.840 0.001 0.000 0.871 2 L CB -0.261 41.799 42.059 0.001 0.000 1.364 2 L HN 0.767 nan 8.230 nan 0.000 0.483 3 D N 0.244 120.646 120.400 0.002 0.000 2.162 3 D HA -0.060 4.580 4.640 0.000 0.000 0.252 3 D C 2.136 178.438 176.300 0.005 0.000 1.095 3 D CA 1.345 55.347 54.000 0.003 0.000 0.928 3 D CB 0.204 41.005 40.800 0.003 0.000 0.989 3 D HN -0.015 nan 8.370 nan 0.000 0.401 4 S N -1.333 114.369 115.700 0.004 0.000 2.406 4 S HA 0.015 4.485 4.470 0.000 0.000 0.224 4 S C 1.701 176.302 174.600 0.002 0.000 1.030 4 S CA 0.776 58.979 58.200 0.005 0.000 0.958 4 S CB -0.036 63.167 63.200 0.004 0.000 0.811 4 S HN 0.018 nan 8.310 nan 0.000 0.489 5 K N 0.803 121.202 120.400 -0.002 0.000 2.116 5 K HA 0.166 4.486 4.320 0.000 0.000 0.203 5 K C 1.892 178.490 176.600 -0.003 0.000 1.052 5 K CA 0.585 56.868 56.287 -0.006 0.000 0.952 5 K CB -0.244 32.251 32.500 -0.010 0.000 0.729 5 K HN 0.220 nan 8.250 nan 0.000 0.446 6 L N 1.527 122.750 121.223 0.000 0.000 2.083 6 L HA -0.103 4.237 4.340 0.000 0.000 0.209 6 L C 0.859 177.733 176.870 0.007 0.000 1.083 6 L CA 1.491 56.333 54.840 0.003 0.000 0.752 6 L CB -0.158 41.903 42.059 0.004 0.000 0.899 6 L HN -0.081 nan 8.230 nan 0.000 0.433 7 K N 1.147 121.552 120.400 0.008 0.000 2.146 7 K HA 0.202 4.522 4.320 0.000 0.000 0.220 7 K C -0.680 175.928 176.600 0.012 0.000 1.227 7 K CA 0.269 56.564 56.287 0.012 0.000 1.185 7 K CB -0.534 31.974 32.500 0.013 0.000 1.333 7 K HN 0.369 nan 8.250 nan 0.000 0.242 8 A N 3.790 126.618 122.820 0.013 0.000 2.380 8 A HA 0.528 4.848 4.320 0.000 0.000 0.315 8 A C -2.606 174.992 177.584 0.023 0.000 1.101 8 A CA -1.841 50.202 52.037 0.010 0.000 0.771 8 A CB 0.926 19.927 19.000 0.003 0.000 1.287 8 A HN 0.380 nan 8.150 nan 0.000 0.436 9 P HA 0.091 nan 4.420 nan 0.000 0.257 9 P C -0.518 176.825 177.300 0.073 0.000 1.189 9 P CA 0.396 63.522 63.100 0.043 0.000 0.780 9 P CB 0.259 31.973 31.700 0.023 0.000 0.772 10 V N 6.656 126.618 119.914 0.079 0.000 2.381 10 V HA -0.018 4.102 4.120 0.000 0.000 0.257 10 V C 0.436 176.622 176.094 0.154 0.000 1.057 10 V CA -0.069 62.285 62.300 0.090 0.000 1.013 10 V CB -1.143 30.709 31.823 0.049 0.000 1.069 10 V HN 0.387 nan 8.190 nan 0.000 0.484 11 F N 5.865 125.816 119.950 0.002 0.000 2.466 11 F HA 0.407 4.934 4.527 0.000 0.000 0.363 11 F C 0.603 176.416 175.800 0.022 0.000 1.109 11 F CA -0.081 57.926 58.000 0.011 0.000 1.161 11 F CB 0.666 39.664 39.000 -0.004 0.000 1.117 11 F HN 0.466 nan 8.300 nan 0.000 0.539 12 T N 5.901 120.299 114.554 -0.260 0.000 2.823 12 T HA 0.735 5.085 4.350 0.000 0.000 0.279 12 T C -1.206 173.193 174.700 -0.502 0.000 0.998 12 T CA -0.534 61.358 62.100 -0.348 0.000 0.994 12 T CB 1.019 69.799 68.868 -0.147 0.000 0.960 12 T HN 0.363 nan 8.240 nan 0.000 0.448 13 V N 5.100 124.735 119.914 -0.464 0.000 2.769 13 V HA 0.696 4.816 4.120 0.000 0.000 0.312 13 V C -0.465 175.467 176.094 -0.269 0.000 1.061 13 V CA -1.128 60.956 62.300 -0.360 0.000 0.931 13 V CB 2.107 33.739 31.823 -0.318 0.000 1.010 13 V HN 0.941 nan 8.190 nan 0.000 0.433 14 R N 1.356 121.663 120.500 -0.322 0.000 2.680 14 R HA 0.553 4.893 4.340 0.000 0.000 0.278 14 R C -0.853 175.210 176.300 -0.394 0.000 1.582 14 R CA -0.284 55.629 56.100 -0.312 0.000 1.177 14 R CB 1.790 31.902 30.300 -0.314 0.000 1.232 14 R HN 0.668 nan 8.270 nan 0.000 0.528 15 T N 1.312 115.707 114.554 -0.265 0.000 2.841 15 T HA 0.195 4.545 4.350 0.000 0.000 0.285 15 T C -1.136 173.485 174.700 -0.132 0.000 0.991 15 T CA -0.531 61.426 62.100 -0.239 0.000 0.966 15 T CB 1.351 70.140 68.868 -0.132 0.000 0.962 15 T HN 0.357 nan 8.240 nan 0.000 0.438 16 Q N 3.522 123.255 119.800 -0.113 0.000 2.325 16 Q HA 0.541 4.881 4.340 0.000 0.000 0.262 16 Q C 0.588 176.599 176.000 0.020 0.000 0.968 16 Q CA 0.426 56.209 55.803 -0.033 0.000 0.877 16 Q CB 1.106 29.836 28.738 -0.013 0.000 1.253 16 Q HN 1.216 nan 8.270 nan 0.000 0.448 17 G N 4.002 112.817 108.800 0.024 0.000 2.645 17 G HA2 -0.309 3.651 3.960 0.000 0.000 0.246 17 G HA3 -0.309 3.651 3.960 0.000 0.000 0.246 17 G C 0.029 174.961 174.900 0.053 0.000 1.322 17 G CA 0.109 45.236 45.100 0.045 0.000 0.898 17 G HN 0.776 nan 8.290 nan 0.000 0.573 18 R N -0.003 120.538 120.500 0.068 0.000 2.472 18 R HA 0.317 4.657 4.340 0.000 0.000 0.279 18 R C 1.522 177.885 176.300 0.106 0.000 0.953 18 R CA 0.640 56.786 56.100 0.077 0.000 1.088 18 R CB 0.793 31.131 30.300 0.063 0.000 1.197 18 R HN 0.589 nan 8.270 nan 0.000 0.536 19 E N 0.431 120.708 120.200 0.128 0.000 2.094 19 E HA 0.098 4.448 4.350 0.000 0.000 0.193 19 E C -0.233 176.510 176.600 0.238 0.000 0.950 19 E CA 0.467 56.976 56.400 0.182 0.000 0.842 19 E CB 0.375 30.185 29.700 0.185 0.000 0.816 19 E HN 0.168 nan 8.360 nan 0.000 0.465 20 Y N -0.442 119.859 120.300 0.002 0.000 2.457 20 Y HA 0.572 5.122 4.550 0.000 0.000 0.333 20 Y C -0.461 175.275 175.900 -0.272 0.000 1.119 20 Y CA -0.828 57.150 58.100 -0.204 0.000 1.143 20 Y CB 1.875 40.243 38.460 -0.154 0.000 1.230 20 Y HN 0.045 nan 8.280 nan 0.000 0.469 21 G N 4.511 113.030 108.800 -0.469 0.000 2.152 21 G HA2 0.185 4.145 3.960 0.000 0.000 0.290 21 G HA3 0.185 4.145 3.960 0.000 0.000 0.290 21 G C -1.985 172.045 174.900 -1.450 0.000 1.307 21 G CA -0.690 43.904 45.100 -0.843 0.000 1.289 21 G HN 0.634 nan 8.290 nan 0.000 0.612 22 E N 0.639 120.050 120.200 -1.315 0.000 2.343 22 E HA 0.602 4.952 4.350 0.000 0.000 0.269 22 E C -0.939 175.041 176.600 -1.033 0.000 1.047 22 E CA -0.207 55.577 56.400 -1.026 0.000 0.874 22 E CB 1.200 30.494 29.700 -0.677 0.000 1.033 22 E HN 0.323 nan 8.360 nan 0.000 0.409 23 F N 1.733 121.629 119.950 -0.090 0.000 2.659 23 F HA 0.293 4.820 4.527 0.000 0.000 0.342 23 F C -0.647 175.185 175.800 0.053 0.000 1.168 23 F CA -0.906 57.099 58.000 0.009 0.000 1.003 23 F CB 0.931 40.039 39.000 0.180 0.000 1.267 23 F HN 0.091 nan 8.300 nan 0.000 0.463 24 V N 4.529 124.531 119.914 0.147 0.000 2.532 24 V HA 0.610 4.730 4.120 0.000 0.000 0.295 24 V C -0.686 175.520 176.094 0.188 0.000 1.041 24 V CA -0.743 61.630 62.300 0.121 0.000 0.926 24 V CB 2.032 33.871 31.823 0.026 0.000 0.992 24 V HN 0.618 nan 8.190 nan 0.000 0.457 25 L N 4.770 126.094 121.223 0.167 0.000 2.541 25 L HA 0.682 5.022 4.340 0.000 0.000 0.266 25 L C -0.826 176.106 176.870 0.105 0.000 0.966 25 L CA 0.174 55.113 54.840 0.165 0.000 0.871 25 L CB 1.382 43.545 42.059 0.172 0.000 1.232 25 L HN 0.859 nan 8.230 nan 0.000 0.408 26 E N 5.469 125.721 120.200 0.087 0.000 2.412 26 E HA 0.625 4.975 4.350 0.000 0.000 0.279 26 E C -3.180 173.453 176.600 0.056 0.000 0.984 26 E CA -2.021 54.420 56.400 0.068 0.000 0.788 26 E CB 2.746 32.483 29.700 0.061 0.000 1.277 26 E HN 0.239 nan 8.360 nan 0.000 0.455 27 P HA 0.489 nan 4.420 nan 0.000 0.281 27 P C -0.848 176.494 177.300 0.070 0.000 1.264 27 P CA -0.495 62.639 63.100 0.057 0.000 0.824 27 P CB 0.775 32.504 31.700 0.048 0.000 1.092 28 L N 0.026 121.306 121.223 0.095 0.000 2.371 28 L HA 0.475 4.816 4.340 0.000 0.000 0.262 28 L C 0.915 177.901 176.870 0.194 0.000 1.006 28 L CA -0.978 53.954 54.840 0.154 0.000 0.818 28 L CB 1.526 43.690 42.059 0.175 0.000 1.354 28 L HN 0.274 nan 8.230 nan 0.000 0.415 29 E N 1.245 121.656 120.200 0.352 0.000 4.428 29 E HA 0.068 4.418 4.350 0.000 0.000 0.575 29 E C -0.110 176.489 176.600 -0.001 0.000 0.701 29 E CA 0.088 56.627 56.400 0.233 0.000 3.828 29 E CB 0.274 30.209 29.700 0.391 0.000 2.242 29 E HN 0.452 nan 8.360 nan 0.000 0.355 30 R N -0.840 119.497 120.500 -0.273 0.000 2.221 30 R HA 0.348 4.688 4.340 0.000 0.000 0.327 30 R C 0.231 176.169 176.300 -0.603 0.000 1.033 30 R CA 0.804 56.701 56.100 -0.338 0.000 0.887 30 R CB 0.417 30.563 30.300 -0.257 0.000 1.057 30 R HN 0.569 nan 8.270 nan 0.000 0.455 31 G N 3.864 112.481 108.800 -0.306 0.000 2.323 31 G HA2 -0.295 3.665 3.960 0.000 0.000 0.292 31 G HA3 -0.295 3.665 3.960 0.000 0.000 0.292 31 G C 0.083 174.855 174.900 -0.214 0.000 1.040 31 G CA 0.621 45.587 45.100 -0.222 0.000 0.942 31 G HN 0.720 nan 8.290 nan 0.000 0.506 32 F N -0.672 119.284 119.950 0.009 0.000 2.622 32 F HA 0.205 4.732 4.527 0.000 0.000 0.288 32 F C 2.663 178.448 175.800 -0.026 0.000 1.120 32 F CA 0.317 58.310 58.000 -0.011 0.000 1.423 32 F CB 0.194 39.184 39.000 -0.016 0.000 1.127 32 F HN 0.313 nan 8.300 nan 0.000 0.588 33 G N 0.219 109.128 108.800 0.182 0.000 2.442 33 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 33 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 33 G C 1.672 176.579 174.900 0.011 0.000 1.141 33 G CA 1.163 46.319 45.100 0.092 0.000 0.763 33 G HN 0.195 nan 8.290 nan 0.000 0.554 34 V N 0.440 120.413 119.914 0.099 0.000 2.358 34 V HA -0.134 3.986 4.120 0.000 0.000 0.246 34 V C 3.114 179.215 176.094 0.011 0.000 1.047 34 V CA 2.255 64.628 62.300 0.123 0.000 1.035 34 V CB -0.599 31.338 31.823 0.190 0.000 0.658 34 V HN 0.369 nan 8.190 nan 0.000 0.452 35 T N -0.101 114.498 114.554 0.076 0.000 2.881 35 T HA -0.074 4.276 4.350 0.000 0.000 0.270 35 T C 1.708 176.399 174.700 -0.014 0.000 1.068 35 T CA 1.354 63.505 62.100 0.085 0.000 1.131 35 T CB -0.123 68.894 68.868 0.248 0.000 0.871 35 T HN 0.280 nan 8.240 nan 0.000 0.479 36 L N -0.431 120.744 121.223 -0.079 0.000 2.286 36 L HA 0.246 4.586 4.340 0.000 0.000 0.203 36 L C 2.966 179.660 176.870 -0.293 0.000 1.068 36 L CA 0.752 55.502 54.840 -0.151 0.000 0.811 36 L CB -0.706 41.276 42.059 -0.129 0.000 0.989 36 L HN 0.270 nan 8.230 nan 0.000 0.467 37 G N 0.059 108.524 108.800 -0.558 0.000 2.446 37 G HA2 -0.329 3.631 3.960 0.000 0.000 0.217 37 G HA3 -0.329 3.631 3.960 0.000 0.000 0.217 37 G C 1.296 175.563 174.900 -1.054 0.000 1.168 37 G CA 1.066 45.465 45.100 -1.168 0.000 0.771 37 G HN 0.402 nan 8.290 nan 0.000 0.551 38 N N 0.929 119.226 118.700 -0.671 0.000 2.058 38 N HA -0.074 4.666 4.740 0.000 0.000 0.191 38 N C -0.279 175.246 175.510 0.025 0.000 1.037 38 N CA 1.149 54.214 53.050 0.026 0.000 0.848 38 N CB -0.258 38.340 38.487 0.186 0.000 1.021 38 N HN 0.163 nan 8.380 nan 0.000 0.422 39 P HA -0.129 nan 4.420 nan 0.000 0.214 39 P C 1.548 178.850 177.300 0.002 0.000 1.163 39 P CA 1.134 64.238 63.100 0.007 0.000 0.883 39 P CB -0.120 31.575 31.700 -0.009 0.000 0.788 40 L N -1.097 120.095 121.223 -0.051 0.000 2.081 40 L HA -0.220 4.120 4.340 0.000 0.000 0.212 40 L C 2.836 179.722 176.870 0.027 0.000 1.080 40 L CA 1.487 56.304 54.840 -0.038 0.000 0.754 40 L CB -0.795 41.211 42.059 -0.089 0.000 0.893 40 L HN -0.022 nan 8.230 nan 0.000 0.433 41 R N 0.973 121.514 120.500 0.068 0.000 2.073 41 R HA -0.149 4.191 4.340 0.000 0.000 0.234 41 R C 2.357 178.737 176.300 0.134 0.000 1.134 41 R CA 1.533 57.730 56.100 0.162 0.000 0.952 41 R CB -0.225 30.255 30.300 0.299 0.000 0.850 41 R HN 0.321 nan 8.270 nan 0.000 0.433 42 R N 0.069 120.639 120.500 0.117 0.000 2.159 42 R HA -0.069 4.271 4.340 0.000 0.000 0.237 42 R C 2.250 178.603 176.300 0.088 0.000 1.131 42 R CA 1.111 57.272 56.100 0.102 0.000 0.982 42 R CB -0.105 30.253 30.300 0.096 0.000 0.868 42 R HN 0.289 nan 8.270 nan 0.000 0.453 43 I N 0.617 121.231 120.570 0.072 0.000 2.235 43 I HA -0.205 3.965 4.170 0.000 0.000 0.241 43 I C 2.287 178.442 176.117 0.063 0.000 1.085 43 I CA 1.130 62.464 61.300 0.057 0.000 1.378 43 I CB -0.868 37.144 38.000 0.020 0.000 1.076 43 I HN 0.174 nan 8.210 nan 0.000 0.415 44 L N 0.174 121.438 121.223 0.068 0.000 2.189 44 L HA -0.251 4.089 4.340 0.000 0.000 0.214 44 L C 2.447 179.378 176.870 0.102 0.000 1.097 44 L CA 1.215 56.105 54.840 0.084 0.000 0.764 44 L CB -0.424 41.701 42.059 0.109 0.000 0.900 44 L HN 0.224 nan 8.230 nan 0.000 0.436 45 L N -1.692 119.594 121.223 0.105 0.000 2.221 45 L HA -0.038 4.302 4.340 0.000 0.000 0.202 45 L C 2.640 179.569 176.870 0.099 0.000 1.074 45 L CA 1.454 56.357 54.840 0.105 0.000 0.795 45 L CB -0.382 41.739 42.059 0.104 0.000 0.960 45 L HN 0.273 nan 8.230 nan 0.000 0.458 46 S N -2.032 113.723 115.700 0.093 0.000 2.398 46 S HA -0.031 4.439 4.470 0.000 0.000 0.220 46 S C 2.018 176.672 174.600 0.090 0.000 1.046 46 S CA 0.677 58.933 58.200 0.093 0.000 0.953 46 S CB -0.513 62.739 63.200 0.087 0.000 0.856 46 S HN 0.276 nan 8.310 nan 0.000 0.506 47 S N 2.779 118.526 115.700 0.079 0.000 2.345 47 S HA 0.169 4.639 4.470 0.000 0.000 0.220 47 S C 0.968 175.602 174.600 0.058 0.000 1.031 47 S CA 0.544 58.784 58.200 0.067 0.000 0.996 47 S CB -0.968 62.264 63.200 0.054 0.000 0.882 47 S HN 0.554 nan 8.310 nan 0.000 0.445 48 I N 5.161 125.767 120.570 0.059 0.000 3.085 48 I HA -0.016 4.154 4.170 0.000 0.000 0.302 48 I C -2.057 174.101 176.117 0.067 0.000 1.234 48 I CA -0.906 60.428 61.300 0.056 0.000 1.396 48 I CB -0.275 37.764 38.000 0.065 0.000 1.385 48 I HN 0.156 nan 8.210 nan 0.000 0.533 49 P HA 0.245 nan 4.420 nan 0.000 0.274 49 P C -0.027 177.318 177.300 0.076 0.000 1.231 49 P CA -0.012 63.107 63.100 0.031 0.000 0.790 49 P CB 1.912 33.605 31.700 -0.011 0.000 0.951 50 G N 0.839 109.720 108.800 0.136 0.000 3.100 50 G HA2 0.682 4.642 3.960 0.000 0.000 0.174 50 G HA3 0.682 4.642 3.960 0.000 0.000 0.174 50 G C -1.104 173.988 174.900 0.320 0.000 1.136 50 G CA -0.313 44.901 45.100 0.190 0.000 0.881 50 G HN 0.703 nan 8.290 nan 0.000 0.616 51 T N -2.866 111.866 114.554 0.297 0.000 2.916 51 T HA 0.851 5.201 4.350 0.000 0.000 0.305 51 T C -0.691 174.038 174.700 0.048 0.000 1.119 51 T CA 0.042 62.287 62.100 0.242 0.000 1.008 51 T CB 1.839 70.593 68.868 -0.191 0.000 1.129 51 T HN 2.135 nan 8.240 nan 0.000 0.480 52 A N 1.336 124.117 122.820 -0.065 0.000 2.599 52 A HA 0.647 4.967 4.320 0.000 0.000 0.294 52 A C -0.761 176.739 177.584 -0.139 0.000 1.055 52 A CA -0.909 50.968 52.037 -0.267 0.000 0.683 52 A CB 1.183 19.769 19.000 -0.690 0.000 1.278 52 A HN 1.131 nan 8.150 nan 0.000 0.412 53 V N 2.166 122.023 119.914 -0.096 0.000 2.458 53 V HA 0.170 4.290 4.120 0.000 0.000 0.287 53 V C 1.200 177.273 176.094 -0.035 0.000 1.009 53 V CA 1.246 63.525 62.300 -0.036 0.000 1.091 53 V CB 0.365 32.179 31.823 -0.015 0.000 0.960 53 V HN 0.993 nan 8.190 nan 0.000 0.476 54 T N 2.463 117.014 114.554 -0.005 0.000 3.040 54 T HA 0.119 4.469 4.350 0.000 0.000 0.252 54 T C 0.669 175.307 174.700 -0.104 0.000 1.064 54 T CA 0.875 62.956 62.100 -0.032 0.000 1.110 54 T CB 0.313 69.189 68.868 0.014 0.000 0.921 54 T HN 0.645 nan 8.240 nan 0.000 0.480 55 S N -0.196 115.477 115.700 -0.045 0.000 2.587 55 S HA 0.641 5.111 4.470 0.000 0.000 0.269 55 S C -2.062 172.552 174.600 0.022 0.000 1.154 55 S CA -0.640 57.540 58.200 -0.034 0.000 0.824 55 S CB 1.503 64.669 63.200 -0.057 0.000 1.118 55 S HN -0.031 nan 8.310 nan 0.000 0.462 56 V N 2.768 122.712 119.914 0.050 0.000 3.087 56 V HA 0.636 4.756 4.120 0.000 0.000 0.306 56 V C -1.884 174.316 176.094 0.176 0.000 1.187 56 V CA -0.690 61.667 62.300 0.095 0.000 0.999 56 V CB 2.043 33.905 31.823 0.065 0.000 1.049 56 V HN 0.875 nan 8.190 nan 0.000 0.431 57 Y N 4.068 124.376 120.300 0.014 0.000 2.317 57 Y HA 0.605 5.155 4.550 0.000 0.000 0.325 57 Y C -0.815 175.091 175.900 0.010 0.000 1.066 57 Y CA -1.259 56.846 58.100 0.008 0.000 1.203 57 Y CB 0.964 39.431 38.460 0.011 0.000 1.127 57 Y HN 0.488 nan 8.280 nan 0.000 0.451 58 I N 5.512 125.844 120.570 -0.398 0.000 2.474 58 I HA 0.111 4.281 4.170 0.000 0.000 0.287 58 I C 1.380 176.917 176.117 -0.965 0.000 1.048 58 I CA 0.122 61.130 61.300 -0.487 0.000 1.383 58 I CB 1.430 39.278 38.000 -0.254 0.000 1.412 58 I HN 0.705 nan 8.210 nan 0.000 0.531 59 E N 2.940 122.736 120.200 -0.674 0.000 2.031 59 E HA -0.213 4.137 4.350 0.000 0.000 0.193 59 E C 0.746 177.152 176.600 -0.324 0.000 0.994 59 E CA 1.472 57.522 56.400 -0.584 0.000 0.800 59 E CB 0.226 29.790 29.700 -0.228 0.000 0.752 59 E HN 0.554 nan 8.360 nan 0.000 0.447 60 D N 0.147 120.430 120.400 -0.196 0.000 2.349 60 D HA 0.019 4.659 4.640 0.000 0.000 0.215 60 D C -0.075 176.192 176.300 -0.054 0.000 1.016 60 D CA 0.047 54.000 54.000 -0.079 0.000 0.870 60 D CB 0.542 41.311 40.800 -0.052 0.000 0.917 60 D HN -0.133 nan 8.370 nan 0.000 0.524 61 V N 1.762 121.608 119.914 -0.113 0.000 2.607 61 V HA 0.060 4.180 4.120 0.000 0.000 0.289 61 V C 1.222 177.351 176.094 0.058 0.000 1.053 61 V CA -0.287 61.978 62.300 -0.058 0.000 0.996 61 V CB 1.652 33.405 31.823 -0.117 0.000 0.995 61 V HN -0.038 nan 8.190 nan 0.000 0.476 62 L N 3.332 124.622 121.223 0.111 0.000 2.433 62 L HA 0.336 4.676 4.340 0.000 0.000 0.200 62 L C 0.937 177.949 176.870 0.236 0.000 1.059 62 L CA 0.781 55.746 54.840 0.208 0.000 0.835 62 L CB -1.064 41.134 42.059 0.232 0.000 1.076 62 L HN 0.811 nan 8.230 nan 0.000 0.481 63 H N -1.004 118.135 119.070 0.116 0.000 2.754 63 H HA 0.416 4.972 4.556 0.000 0.000 0.352 63 H C 0.039 175.404 175.328 0.061 0.000 1.213 63 H CA -0.656 55.474 56.048 0.136 0.000 1.244 63 H CB 1.452 31.362 29.762 0.246 0.000 1.843 63 H HN 0.093 nan 8.280 nan 0.000 0.587 64 E N 0.209 120.392 120.200 -0.028 0.000 2.285 64 E HA -0.034 4.316 4.350 0.000 0.000 0.194 64 E C 0.006 176.317 176.600 -0.481 0.000 0.997 64 E CA 0.373 56.560 56.400 -0.355 0.000 0.845 64 E CB 0.077 29.437 29.700 -0.567 0.000 0.782 64 E HN 0.458 nan 8.360 nan 0.000 0.491 65 F N 0.533 120.492 119.950 0.015 0.000 2.730 65 F HA 0.236 4.763 4.527 0.000 0.000 0.295 65 F C 0.371 176.099 175.800 -0.120 0.000 1.143 65 F CA -0.487 57.547 58.000 0.057 0.000 1.367 65 F CB 0.292 39.443 39.000 0.252 0.000 0.970 65 F HN -0.223 nan 8.300 nan 0.000 0.514 66 S N -0.756 114.740 115.700 -0.339 0.000 2.713 66 S HA 0.612 5.082 4.470 0.000 0.000 0.283 66 S C 0.100 174.639 174.600 -0.102 0.000 1.161 66 S CA -0.778 57.262 58.200 -0.267 0.000 0.999 66 S CB 1.908 64.848 63.200 -0.433 0.000 1.039 66 S HN 0.211 nan 8.310 nan 0.000 0.548 67 T N 0.320 114.845 114.554 -0.047 0.000 2.848 67 T HA 0.610 4.960 4.350 0.000 0.000 0.285 67 T C -0.871 173.811 174.700 -0.031 0.000 0.995 67 T CA -0.773 61.310 62.100 -0.029 0.000 0.970 67 T CB 0.038 68.906 68.868 -0.000 0.000 0.976 67 T HN 0.489 nan 8.240 nan 0.000 0.441 68 I N 6.331 126.879 120.570 -0.037 0.000 2.331 68 I HA 0.340 4.510 4.170 0.000 0.000 0.292 68 I C -2.056 174.046 176.117 -0.024 0.000 0.998 68 I CA -2.554 58.724 61.300 -0.037 0.000 1.267 68 I CB 1.712 39.682 38.000 -0.051 0.000 1.386 68 I HN 0.469 nan 8.210 nan 0.000 0.476 69 P HA 0.051 nan 4.420 nan 0.000 0.268 69 P C 0.860 178.150 177.300 -0.016 0.000 1.208 69 P CA 0.521 63.613 63.100 -0.012 0.000 0.777 69 P CB 0.604 32.299 31.700 -0.009 0.000 0.875 70 G N 0.201 108.994 108.800 -0.012 0.000 2.189 70 G HA2 -0.221 3.739 3.960 0.000 0.000 0.267 70 G HA3 -0.221 3.739 3.960 0.000 0.000 0.267 70 G C -0.066 174.826 174.900 -0.013 0.000 0.975 70 G CA 0.286 45.378 45.100 -0.013 0.000 0.644 70 G HN 0.520 nan 8.290 nan 0.000 0.537 71 V N 1.348 121.254 119.914 -0.013 0.000 2.376 71 V HA 0.447 4.567 4.120 0.000 0.000 0.287 71 V C 1.389 177.481 176.094 -0.003 0.000 1.015 71 V CA -0.318 61.977 62.300 -0.009 0.000 0.834 71 V CB 1.537 33.348 31.823 -0.019 0.000 1.001 71 V HN 0.198 nan 8.190 nan 0.000 0.428 72 K N 3.291 123.696 120.400 0.007 0.000 1.991 72 K HA -0.103 4.217 4.320 0.000 0.000 0.212 72 K C 0.926 177.524 176.600 -0.003 0.000 1.049 72 K CA 1.402 57.692 56.287 0.005 0.000 0.932 72 K CB 0.204 32.711 32.500 0.012 0.000 0.717 72 K HN 0.862 nan 8.250 nan 0.000 0.441 73 E N 2.198 122.397 120.200 -0.002 0.000 2.436 73 E HA -0.048 4.302 4.350 0.000 0.000 0.262 73 E C -0.125 176.465 176.600 -0.016 0.000 1.063 73 E CA 0.078 56.470 56.400 -0.014 0.000 0.944 73 E CB 0.116 29.809 29.700 -0.011 0.000 0.950 73 E HN 0.354 nan 8.360 nan 0.000 0.444 74 D N -0.759 119.629 120.400 -0.020 0.000 2.268 74 D HA 0.138 4.778 4.640 0.000 0.000 0.249 74 D C 0.862 177.136 176.300 -0.042 0.000 1.008 74 D CA -0.867 53.118 54.000 -0.025 0.000 0.939 74 D CB 1.225 42.020 40.800 -0.009 0.000 1.170 74 D HN 0.092 nan 8.370 nan 0.000 0.468 75 V N 1.349 121.224 119.914 -0.065 0.000 2.313 75 V HA -0.290 3.830 4.120 0.000 0.000 0.253 75 V C 2.254 178.295 176.094 -0.089 0.000 1.070 75 V CA 1.828 64.076 62.300 -0.088 0.000 1.057 75 V CB -0.575 31.167 31.823 -0.135 0.000 0.653 75 V HN 0.623 nan 8.190 nan 0.000 0.450 76 V N -0.350 119.508 119.914 -0.094 0.000 2.343 76 V HA -0.261 3.859 4.120 0.000 0.000 0.247 76 V C 2.385 178.446 176.094 -0.054 0.000 1.051 76 V CA 2.186 64.429 62.300 -0.095 0.000 1.036 76 V CB -0.644 31.131 31.823 -0.080 0.000 0.654 76 V HN 0.635 nan 8.190 nan 0.000 0.451 77 E N -0.124 120.052 120.200 -0.039 0.000 2.150 77 E HA -0.161 4.189 4.350 0.000 0.000 0.193 77 E C 2.141 178.725 176.600 -0.027 0.000 0.985 77 E CA 1.344 57.725 56.400 -0.032 0.000 0.814 77 E CB -0.154 29.526 29.700 -0.034 0.000 0.752 77 E HN 0.582 nan 8.360 nan 0.000 0.466 78 I N 1.063 121.618 120.570 -0.025 0.000 2.193 78 I HA -0.218 3.952 4.170 0.000 0.000 0.240 78 I C 2.510 178.627 176.117 -0.001 0.000 1.084 78 I CA 0.735 62.030 61.300 -0.008 0.000 1.365 78 I CB -0.468 37.525 38.000 -0.013 0.000 1.064 78 I HN 0.148 nan 8.210 nan 0.000 0.410 79 I N 0.064 120.623 120.570 -0.018 0.000 2.335 79 I HA -0.255 3.915 4.170 0.000 0.000 0.251 79 I C 2.360 178.473 176.117 -0.006 0.000 1.129 79 I CA 1.572 62.864 61.300 -0.012 0.000 1.402 79 I CB -0.908 37.070 38.000 -0.038 0.000 1.069 79 I HN 0.195 nan 8.210 nan 0.000 0.424 80 L N 1.235 122.450 121.223 -0.014 0.000 1.994 80 L HA -0.209 4.131 4.340 0.000 0.000 0.208 80 L C 2.249 179.119 176.870 -0.000 0.000 1.071 80 L CA 2.006 56.840 54.840 -0.010 0.000 0.745 80 L CB -0.627 41.422 42.059 -0.017 0.000 0.892 80 L HN 0.318 nan 8.230 nan 0.000 0.431 81 N N -0.416 118.287 118.700 0.005 0.000 2.364 81 N HA -0.178 4.562 4.740 0.000 0.000 0.183 81 N C 1.864 177.398 175.510 0.040 0.000 1.022 81 N CA 0.852 53.914 53.050 0.020 0.000 0.883 81 N CB -0.074 38.429 38.487 0.026 0.000 0.965 81 N HN 0.390 nan 8.380 nan 0.000 0.438 82 L N 0.998 122.246 121.223 0.042 0.000 2.156 82 L HA -0.089 4.251 4.340 0.000 0.000 0.208 82 L C 1.760 178.645 176.870 0.026 0.000 1.095 82 L CA 1.075 55.951 54.840 0.060 0.000 0.770 82 L CB -0.125 41.974 42.059 0.067 0.000 0.914 82 L HN 0.196 nan 8.230 nan 0.000 0.439 83 K N -0.203 120.201 120.400 0.007 0.000 2.152 83 K HA -0.236 4.084 4.320 0.000 0.000 0.206 83 K C 1.759 178.350 176.600 -0.016 0.000 1.048 83 K CA 1.247 57.524 56.287 -0.015 0.000 0.933 83 K CB -0.068 32.424 32.500 -0.012 0.000 0.721 83 K HN 0.129 nan 8.250 nan 0.000 0.447 84 E N 0.880 121.081 120.200 0.001 0.000 2.274 84 E HA -0.059 4.291 4.350 0.000 0.000 0.194 84 E C 0.012 176.619 176.600 0.011 0.000 0.996 84 E CA 0.119 56.522 56.400 0.004 0.000 0.840 84 E CB 0.045 29.753 29.700 0.013 0.000 0.772 84 E HN 0.093 nan 8.360 nan 0.000 0.491 85 L N 0.818 122.053 121.223 0.020 0.000 2.477 85 L HA 0.116 4.456 4.340 0.000 0.000 0.272 85 L C -0.537 176.322 176.870 -0.017 0.000 1.157 85 L CA 0.065 54.919 54.840 0.023 0.000 0.889 85 L CB 0.997 43.082 42.059 0.044 0.000 1.158 85 L HN -0.148 nan 8.230 nan 0.000 0.473 86 V N 7.635 127.537 119.914 -0.019 0.000 2.313 86 V HA 0.592 4.712 4.120 0.000 0.000 0.278 86 V C -0.304 175.747 176.094 -0.072 0.000 1.017 86 V CA -0.302 61.971 62.300 -0.044 0.000 0.823 86 V CB 1.384 33.194 31.823 -0.022 0.000 1.010 86 V HN 0.764 nan 8.190 nan 0.000 0.443 87 V N 4.509 124.343 119.914 -0.134 0.000 2.834 87 V HA 0.734 4.854 4.120 0.000 0.000 0.313 87 V C -0.035 175.875 176.094 -0.306 0.000 1.060 87 V CA -1.035 61.151 62.300 -0.190 0.000 0.989 87 V CB 1.646 33.345 31.823 -0.207 0.000 1.041 87 V HN 0.988 nan 8.190 nan 0.000 0.459 88 R N 1.947 122.280 120.500 -0.278 0.000 2.507 88 R HA 0.495 4.835 4.340 0.000 0.000 0.298 88 R C -1.751 174.430 176.300 -0.199 0.000 1.087 88 R CA -0.439 55.489 56.100 -0.287 0.000 0.917 88 R CB 0.995 31.227 30.300 -0.113 0.000 1.173 88 R HN 0.694 nan 8.270 nan 0.000 0.472 89 F N 3.078 123.041 119.950 0.022 0.000 2.380 89 F HA 0.361 4.888 4.527 0.000 0.000 0.321 89 F C 0.930 176.741 175.800 0.018 0.000 1.103 89 F CA -1.147 56.862 58.000 0.016 0.000 1.067 89 F CB 0.534 39.541 39.000 0.013 0.000 1.265 89 F HN 0.296 nan 8.300 nan 0.000 0.517 90 L N 0.360 121.720 121.223 0.227 0.000 2.513 90 L HA 0.256 4.596 4.340 0.000 0.000 0.222 90 L C -0.117 176.820 176.870 0.111 0.000 1.096 90 L CA 0.521 55.439 54.840 0.129 0.000 0.857 90 L CB -0.483 41.629 42.059 0.087 0.000 1.026 90 L HN 0.734 nan 8.230 nan 0.000 0.469 91 N N -2.291 116.478 118.700 0.115 0.000 2.504 91 N HA 0.278 5.018 4.740 0.000 0.000 0.268 91 N C -2.302 173.232 175.510 0.040 0.000 1.184 91 N CA -1.211 51.879 53.050 0.066 0.000 0.875 91 N CB 1.901 40.410 38.487 0.037 0.000 1.630 91 N HN -0.398 nan 8.380 nan 0.000 0.486 92 P HA -0.176 nan 4.420 nan 0.000 0.218 92 P C 0.707 177.983 177.300 -0.040 0.000 1.150 92 P CA 1.420 64.520 63.100 -0.000 0.000 0.841 92 P CB 0.223 31.925 31.700 0.002 0.000 0.784 93 S N -1.307 114.370 115.700 -0.038 0.000 2.420 93 S HA -0.148 4.322 4.470 0.000 0.000 0.237 93 S C 0.889 175.424 174.600 -0.107 0.000 1.023 93 S CA 0.753 58.919 58.200 -0.057 0.000 0.991 93 S CB -0.601 62.576 63.200 -0.039 0.000 0.792 93 S HN 0.064 nan 8.310 nan 0.000 0.488 94 L N 1.949 123.075 121.223 -0.161 0.000 2.352 94 L HA 0.298 4.638 4.340 0.000 0.000 0.272 94 L C 0.953 177.545 176.870 -0.464 0.000 1.109 94 L CA 0.206 54.843 54.840 -0.338 0.000 0.952 94 L CB 0.615 42.405 42.059 -0.448 0.000 1.314 94 L HN 0.074 nan 8.230 nan 0.000 0.427 95 Q N 0.375 119.996 119.800 -0.298 0.000 2.134 95 Q HA 0.093 4.433 4.340 0.000 0.000 0.195 95 Q C 0.287 176.145 176.000 -0.236 0.000 0.958 95 Q CA 0.740 56.412 55.803 -0.218 0.000 0.840 95 Q CB 0.557 29.227 28.738 -0.113 0.000 0.918 95 Q HN 0.522 nan 8.270 nan 0.000 0.467 96 T N 0.553 114.973 114.554 -0.222 0.000 2.906 96 T HA 0.481 4.831 4.350 0.000 0.000 0.302 96 T C -1.395 173.205 174.700 -0.168 0.000 1.002 96 T CA -0.654 61.357 62.100 -0.149 0.000 0.988 96 T CB 0.769 69.599 68.868 -0.063 0.000 0.972 96 T HN -0.083 nan 8.240 nan 0.000 0.447 97 V N 4.547 124.358 119.914 -0.172 0.000 2.417 97 V HA 0.539 4.660 4.120 0.000 0.000 0.291 97 V C 0.504 176.584 176.094 -0.023 0.000 1.024 97 V CA -0.904 61.330 62.300 -0.109 0.000 0.861 97 V CB 1.559 33.307 31.823 -0.126 0.000 0.985 97 V HN 0.878 nan 8.190 nan 0.000 0.436 98 T N 6.366 120.909 114.554 -0.018 0.000 2.762 98 T HA 0.512 4.862 4.350 0.000 0.000 0.303 98 T C -0.224 174.479 174.700 0.005 0.000 0.977 98 T CA -0.193 61.909 62.100 0.003 0.000 0.961 98 T CB 0.500 69.379 68.868 0.017 0.000 0.944 98 T HN 0.326 nan 8.240 nan 0.000 0.481 99 L N 4.079 125.280 121.223 -0.037 0.000 2.367 99 L HA 0.446 4.786 4.340 0.000 0.000 0.275 99 L C -0.102 176.859 176.870 0.151 0.000 1.129 99 L CA 0.003 54.802 54.840 -0.068 0.000 0.839 99 L CB 0.659 42.401 42.059 -0.527 0.000 1.133 99 L HN 0.536 nan 8.230 nan 0.000 0.453 100 L N 4.853 126.217 121.223 0.235 0.000 2.329 100 L HA 0.720 5.060 4.340 0.000 0.000 0.279 100 L C -1.130 175.916 176.870 0.294 0.000 1.014 100 L CA -0.441 54.545 54.840 0.244 0.000 0.814 100 L CB 1.561 43.700 42.059 0.135 0.000 1.257 100 L HN 0.563 nan 8.230 nan 0.000 0.424 101 L N 5.292 126.612 121.223 0.161 0.000 2.513 101 L HA 0.539 4.879 4.340 0.000 0.000 0.261 101 L C -1.772 175.061 176.870 -0.061 0.000 0.945 101 L CA -0.512 54.311 54.840 -0.027 0.000 0.848 101 L CB 1.754 43.581 42.059 -0.387 0.000 1.334 101 L HN 0.658 nan 8.230 nan 0.000 0.407 102 K N 4.156 124.514 120.400 -0.070 0.000 2.581 102 K HA 0.862 5.182 4.320 0.000 0.000 0.249 102 K C -2.087 174.468 176.600 -0.073 0.000 0.966 102 K CA -0.524 55.724 56.287 -0.065 0.000 0.811 102 K CB 2.297 34.777 32.500 -0.033 0.000 1.223 102 K HN 0.589 nan 8.250 nan 0.000 0.438 103 A N 3.147 125.917 122.820 -0.083 0.000 2.449 103 A HA 0.665 4.985 4.320 0.000 0.000 0.302 103 A C -1.198 176.348 177.584 -0.063 0.000 1.048 103 A CA -0.686 51.305 52.037 -0.077 0.000 0.708 103 A CB 1.571 20.510 19.000 -0.101 0.000 1.274 103 A HN 0.782 nan 8.150 nan 0.000 0.410 104 E N 0.190 120.359 120.200 -0.051 0.000 2.392 104 E HA 0.637 4.987 4.350 0.000 0.000 0.269 104 E C 0.302 176.879 176.600 -0.038 0.000 0.924 104 E CA 0.038 56.413 56.400 -0.042 0.000 0.784 104 E CB 2.216 31.896 29.700 -0.033 0.000 1.292 104 E HN 1.811 nan 8.360 nan 0.000 0.447 105 G N 1.727 110.507 108.800 -0.032 0.000 2.642 105 G HA2 -0.203 3.757 3.960 0.000 0.000 0.231 105 G HA3 -0.203 3.757 3.960 0.000 0.000 0.231 105 G C -2.366 172.517 174.900 -0.030 0.000 1.338 105 G CA -0.694 44.389 45.100 -0.028 0.000 0.883 105 G HN 0.449 nan 8.290 nan 0.000 0.570 106 P HA 0.219 nan 4.420 nan 0.000 0.277 106 P C 0.038 177.318 177.300 -0.033 0.000 1.617 106 P CA 0.874 63.959 63.100 -0.025 0.000 0.829 106 P CB -0.170 31.519 31.700 -0.020 0.000 1.774 107 K N 0.410 120.784 120.400 -0.044 0.000 2.267 107 K HA 0.298 4.618 4.320 0.000 0.000 0.246 107 K C -0.466 176.085 176.600 -0.082 0.000 0.954 107 K CA -0.781 55.471 56.287 -0.059 0.000 0.824 107 K CB 1.602 34.066 32.500 -0.061 0.000 1.167 107 K HN -0.109 nan 8.250 nan 0.000 0.431 108 E N 1.630 121.766 120.200 -0.107 0.000 2.259 108 E HA 0.136 4.486 4.350 0.000 0.000 0.281 108 E C -1.026 175.453 176.600 -0.201 0.000 1.037 108 E CA -0.486 55.807 56.400 -0.180 0.000 0.854 108 E CB 1.471 31.043 29.700 -0.212 0.000 1.051 108 E HN 0.207 nan 8.360 nan 0.000 0.409 109 V N 6.204 125.980 119.914 -0.230 0.000 2.348 109 V HA 0.148 4.268 4.120 0.000 0.000 0.270 109 V C 0.213 176.172 176.094 -0.225 0.000 1.037 109 V CA -0.427 61.749 62.300 -0.206 0.000 0.872 109 V CB 0.689 32.405 31.823 -0.178 0.000 1.002 109 V HN 0.516 nan 8.190 nan 0.000 0.464 110 K N 3.285 123.572 120.400 -0.188 0.000 2.210 110 K HA 0.647 4.967 4.320 0.000 0.000 0.236 110 K C 1.144 177.677 176.600 -0.112 0.000 1.016 110 K CA -0.374 55.836 56.287 -0.130 0.000 0.913 110 K CB 1.459 33.903 32.500 -0.093 0.000 1.141 110 K HN 0.477 nan 8.250 nan 0.000 0.462 111 A N 0.843 123.665 122.820 0.003 0.000 2.119 111 A HA -0.121 4.199 4.320 0.000 0.000 0.217 111 A C 1.697 179.402 177.584 0.203 0.000 1.153 111 A CA 0.912 53.038 52.037 0.150 0.000 0.692 111 A CB -0.410 18.738 19.000 0.245 0.000 0.799 111 A HN 0.687 nan 8.150 nan 0.000 0.458 112 R N -0.641 119.907 120.500 0.081 0.000 2.313 112 R HA 0.034 4.374 4.340 0.000 0.000 0.199 112 R C -0.021 176.309 176.300 0.050 0.000 0.958 112 R CA 1.181 57.333 56.100 0.087 0.000 1.047 112 R CB -0.491 29.836 30.300 0.045 0.000 0.955 112 R HN 0.226 nan 8.270 nan 0.000 0.481 113 D N 0.602 120.975 120.400 -0.044 0.000 2.347 113 D HA 0.036 4.676 4.640 0.000 0.000 0.215 113 D C -0.403 175.840 176.300 -0.095 0.000 0.976 113 D CA 0.439 54.377 54.000 -0.104 0.000 0.884 113 D CB -0.015 40.669 40.800 -0.193 0.000 0.915 113 D HN 0.110 nan 8.370 nan 0.000 0.526 114 F N 1.119 121.071 119.950 0.004 0.000 2.538 114 F HA 0.097 4.624 4.527 0.000 0.000 0.371 114 F C 0.576 176.385 175.800 0.015 0.000 1.087 114 F CA -1.137 56.870 58.000 0.012 0.000 1.250 114 F CB 0.339 39.351 39.000 0.021 0.000 1.110 114 F HN -0.161 nan 8.300 nan 0.000 0.570 115 L N 4.162 125.515 121.223 0.216 0.000 2.534 115 L HA 0.311 4.651 4.340 0.000 0.000 0.271 115 L C -2.521 174.426 176.870 0.128 0.000 1.178 115 L CA -1.782 53.137 54.840 0.132 0.000 0.907 115 L CB -0.976 41.139 42.059 0.094 0.000 1.164 115 L HN 0.300 nan 8.230 nan 0.000 0.482 116 P HA 0.115 nan 4.420 nan 0.000 0.265 116 P C -0.735 176.601 177.300 0.060 0.000 1.187 116 P CA -0.031 63.115 63.100 0.076 0.000 0.766 116 P CB 0.835 32.572 31.700 0.062 0.000 0.820 117 V N 2.534 122.480 119.914 0.053 0.000 2.555 117 V HA 0.406 4.526 4.120 0.000 0.000 0.302 117 V C 1.258 177.378 176.094 0.043 0.000 1.038 117 V CA -0.232 62.094 62.300 0.043 0.000 0.887 117 V CB 1.077 32.923 31.823 0.038 0.000 0.991 117 V HN 0.692 nan 8.190 nan 0.000 0.434 118 A N 2.979 125.819 122.820 0.034 0.000 1.870 118 A HA -0.232 4.088 4.320 0.000 0.000 0.219 118 A C 1.466 179.074 177.584 0.040 0.000 1.286 118 A CA 2.642 54.697 52.037 0.031 0.000 0.682 118 A CB -0.543 18.470 19.000 0.021 0.000 0.844 118 A HN 0.867 nan 8.150 nan 0.000 0.460 119 D N -1.610 118.816 120.400 0.044 0.000 2.340 119 D HA 0.248 4.888 4.640 0.000 0.000 0.220 119 D C 0.045 176.412 176.300 0.112 0.000 1.039 119 D CA 0.184 54.221 54.000 0.063 0.000 0.866 119 D CB 0.254 41.082 40.800 0.047 0.000 0.913 119 D HN 0.160 nan 8.370 nan 0.000 0.523 120 V N 0.870 120.854 119.914 0.116 0.000 2.667 120 V HA 0.387 4.507 4.120 0.000 0.000 0.308 120 V C -0.791 175.357 176.094 0.090 0.000 1.048 120 V CA -0.696 61.705 62.300 0.168 0.000 0.928 120 V CB 2.209 34.165 31.823 0.222 0.000 1.004 120 V HN 0.099 nan 8.190 nan 0.000 0.444 121 E N 5.550 125.786 120.200 0.060 0.000 2.293 121 E HA 0.579 4.930 4.350 0.000 0.000 0.270 121 E C -1.567 175.032 176.600 -0.001 0.000 0.879 121 E CA -0.860 55.558 56.400 0.029 0.000 0.756 121 E CB 2.241 31.957 29.700 0.027 0.000 1.208 121 E HN 0.578 nan 8.360 nan 0.000 0.428 122 I N 3.869 124.446 120.570 0.012 0.000 2.330 122 I HA 0.147 4.317 4.170 0.000 0.000 0.286 122 I C 0.068 176.198 176.117 0.021 0.000 1.025 122 I CA -0.778 60.526 61.300 0.008 0.000 1.197 122 I CB 1.065 39.091 38.000 0.043 0.000 1.358 122 I HN 0.678 nan 8.210 nan 0.000 0.467 123 M N 3.842 123.447 119.600 0.008 0.000 2.561 123 M HA 0.083 4.563 4.480 0.000 0.000 0.238 123 M C 0.511 176.827 176.300 0.027 0.000 1.131 123 M CA 0.605 55.916 55.300 0.018 0.000 1.046 123 M CB -0.613 31.995 32.600 0.013 0.000 1.532 123 M HN 0.318 nan 8.290 nan 0.000 0.497 124 N N -0.308 118.411 118.700 0.033 0.000 2.990 124 N HA 0.250 4.990 4.740 0.000 0.000 0.288 124 N C -2.238 173.311 175.510 0.066 0.000 1.624 124 N CA -1.706 51.371 53.050 0.044 0.000 0.961 124 N CB 0.654 39.166 38.487 0.041 0.000 1.259 124 N HN -0.058 nan 8.380 nan 0.000 0.489 125 P HA -0.063 nan 4.420 nan 0.000 0.212 125 P C 0.794 178.124 177.300 0.050 0.000 1.180 125 P CA 0.890 64.028 63.100 0.064 0.000 0.906 125 P CB 0.369 32.097 31.700 0.047 0.000 0.782 126 D N -0.654 119.768 120.400 0.036 0.000 2.378 126 D HA -0.054 4.586 4.640 0.000 0.000 0.222 126 D C 0.651 176.974 176.300 0.038 0.000 0.980 126 D CA 0.121 54.136 54.000 0.024 0.000 0.907 126 D CB -0.458 40.356 40.800 0.023 0.000 0.899 126 D HN -0.001 nan 8.370 nan 0.000 0.527 127 L N 1.394 122.651 121.223 0.057 0.000 2.615 127 L HA -0.071 4.269 4.340 0.000 0.000 0.284 127 L C -0.079 176.847 176.870 0.094 0.000 1.237 127 L CA 0.248 55.135 54.840 0.078 0.000 0.905 127 L CB 0.049 42.158 42.059 0.084 0.000 1.149 127 L HN -0.009 nan 8.230 nan 0.000 0.499 128 H N 5.198 124.270 119.070 0.004 0.000 2.864 128 H HA 0.217 4.773 4.556 0.000 0.000 0.281 128 H C 0.772 176.093 175.328 -0.012 0.000 1.093 128 H CA -0.615 55.427 56.048 -0.010 0.000 1.453 128 H CB 0.669 30.424 29.762 -0.012 0.000 1.462 128 H HN 0.740 nan 8.280 nan 0.000 0.480 129 I N 3.588 124.253 120.570 0.158 0.000 2.385 129 I HA 0.210 4.380 4.170 0.000 0.000 0.244 129 I C 0.924 177.174 176.117 0.222 0.000 1.089 129 I CA 1.126 62.504 61.300 0.130 0.000 1.410 129 I CB -0.480 37.507 38.000 -0.022 0.000 1.117 129 I HN 0.682 nan 8.210 nan 0.000 0.429 130 A N -0.152 122.762 122.820 0.156 0.000 2.566 130 A HA 0.533 4.853 4.320 0.000 0.000 0.290 130 A C -0.530 177.103 177.584 0.081 0.000 1.071 130 A CA -0.207 51.939 52.037 0.183 0.000 0.658 130 A CB 0.785 19.814 19.000 0.048 0.000 1.285 130 A HN 0.150 nan 8.150 nan 0.000 0.427 131 T N -0.397 114.251 114.554 0.157 0.000 2.788 131 T HA 0.606 4.956 4.350 0.000 0.000 0.296 131 T C -0.854 173.855 174.700 0.015 0.000 1.009 131 T CA -0.383 61.758 62.100 0.068 0.000 0.949 131 T CB 0.339 69.279 68.868 0.120 0.000 0.946 131 T HN 0.564 nan 8.240 nan 0.000 0.453 132 L N 3.572 124.783 121.223 -0.021 0.000 2.289 132 L HA 0.444 4.784 4.340 0.000 0.000 0.285 132 L C 1.207 178.066 176.870 -0.019 0.000 1.049 132 L CA -0.141 54.685 54.840 -0.024 0.000 0.804 132 L CB 1.241 43.276 42.059 -0.041 0.000 1.195 132 L HN 0.916 nan 8.230 nan 0.000 0.428 133 E N 3.129 123.321 120.200 -0.013 0.000 2.040 133 E HA 0.082 4.432 4.350 0.000 0.000 0.205 133 E C -0.555 176.037 176.600 -0.014 0.000 0.936 133 E CA 0.412 56.806 56.400 -0.010 0.000 0.900 133 E CB 0.428 30.124 29.700 -0.007 0.000 0.889 133 E HN 0.538 nan 8.360 nan 0.000 0.503 134 E N -1.391 118.801 120.200 -0.013 0.000 2.331 134 E HA 0.306 4.656 4.350 0.000 0.000 0.275 134 E C -0.532 176.059 176.600 -0.014 0.000 0.895 134 E CA 0.004 56.396 56.400 -0.013 0.000 0.753 134 E CB 1.785 31.479 29.700 -0.010 0.000 1.216 134 E HN 0.670 nan 8.360 nan 0.000 0.434 135 G N 2.034 110.825 108.800 -0.015 0.000 2.283 135 G HA2 -0.270 3.690 3.960 0.000 0.000 0.280 135 G HA3 -0.270 3.690 3.960 0.000 0.000 0.280 135 G C 0.514 175.402 174.900 -0.019 0.000 1.029 135 G CA 0.344 45.435 45.100 -0.015 0.000 0.840 135 G HN 0.588 nan 8.290 nan 0.000 0.505 136 G N -0.048 108.739 108.800 -0.023 0.000 2.448 136 G HA2 0.544 4.504 3.960 0.000 0.000 0.309 136 G HA3 0.544 4.504 3.960 0.000 0.000 0.309 136 G C 0.248 175.127 174.900 -0.035 0.000 1.027 136 G CA -0.734 44.350 45.100 -0.028 0.000 1.104 136 G HN 0.522 nan 8.290 nan 0.000 0.428 137 R N 2.379 122.857 120.500 -0.037 0.000 2.239 137 R HA 0.358 4.698 4.340 0.000 0.000 0.332 137 R C -0.885 175.381 176.300 -0.056 0.000 0.988 137 R CA -0.759 55.316 56.100 -0.043 0.000 0.859 137 R CB 1.448 31.726 30.300 -0.037 0.000 1.148 137 R HN 0.466 nan 8.270 nan 0.000 0.482 138 L N 0.803 121.988 121.223 -0.064 0.000 2.372 138 L HA 0.580 4.920 4.340 0.000 0.000 0.273 138 L C -1.141 175.680 176.870 -0.082 0.000 0.989 138 L CA -0.629 54.164 54.840 -0.079 0.000 0.841 138 L CB 1.715 43.727 42.059 -0.079 0.000 1.225 138 L HN 0.299 nan 8.230 nan 0.000 0.414 139 N N 5.379 124.024 118.700 -0.092 0.000 2.531 139 N HA 0.754 5.494 4.740 0.000 0.000 0.268 139 N C -1.075 174.377 175.510 -0.097 0.000 1.023 139 N CA -0.444 52.559 53.050 -0.078 0.000 0.896 139 N CB 1.191 39.640 38.487 -0.063 0.000 1.233 139 N HN 0.900 nan 8.380 nan 0.000 0.512 140 M N 0.553 120.123 119.600 -0.050 0.000 2.658 140 M HA 0.672 5.152 4.480 0.000 0.000 0.295 140 M C -1.352 174.998 176.300 0.084 0.000 1.248 140 M CA -0.730 54.557 55.300 -0.021 0.000 0.843 140 M CB 2.526 35.115 32.600 -0.018 0.000 1.749 140 M HN 0.155 nan 8.290 nan 0.000 0.464 141 E N 1.977 122.256 120.200 0.131 0.000 2.220 141 E HA 0.485 4.835 4.350 0.000 0.000 0.256 141 E C -1.169 175.525 176.600 0.157 0.000 0.881 141 E CA -0.913 55.586 56.400 0.165 0.000 0.766 141 E CB 2.023 31.825 29.700 0.171 0.000 1.187 141 E HN 0.753 nan 8.360 nan 0.000 0.419 142 V N 0.974 120.983 119.914 0.158 0.000 2.347 142 V HA 0.554 4.674 4.120 0.000 0.000 0.280 142 V C 0.203 176.320 176.094 0.039 0.000 1.021 142 V CA -1.022 61.342 62.300 0.107 0.000 0.847 142 V CB 1.151 33.064 31.823 0.151 0.000 0.990 142 V HN 0.660 nan 8.190 nan 0.000 0.444 143 R N 3.738 124.259 120.500 0.035 0.000 2.694 143 R HA 0.669 5.009 4.340 0.000 0.000 0.268 143 R C -0.941 175.379 176.300 0.034 0.000 1.061 143 R CA -0.001 56.112 56.100 0.023 0.000 1.133 143 R CB 1.226 31.532 30.300 0.009 0.000 1.020 143 R HN 0.765 nan 8.270 nan 0.000 0.475 144 V N 3.224 123.181 119.914 0.071 0.000 2.733 144 V HA 0.346 4.466 4.120 0.000 0.000 0.306 144 V C -1.159 175.090 176.094 0.260 0.000 1.084 144 V CA -0.770 61.629 62.300 0.164 0.000 0.905 144 V CB 2.167 34.122 31.823 0.220 0.000 1.010 144 V HN 0.865 nan 8.190 nan 0.000 0.424 145 D N 1.467 122.093 120.400 0.377 0.000 2.559 145 D HA 0.547 5.187 4.640 0.000 0.000 0.250 145 D C -0.677 176.001 176.300 0.630 0.000 1.135 145 D CA -0.711 53.536 54.000 0.412 0.000 0.955 145 D CB 2.102 43.091 40.800 0.315 0.000 1.442 145 D HN 0.525 nan 8.370 nan 0.000 0.471 146 R N 0.704 121.439 120.500 0.391 0.000 2.255 146 R HA 0.716 5.056 4.340 0.000 0.000 0.326 146 R C -0.381 175.776 176.300 -0.238 0.000 0.986 146 R CA -0.326 55.928 56.100 0.256 0.000 0.847 146 R CB 0.566 31.041 30.300 0.291 0.000 1.111 146 R HN 0.531 nan 8.270 nan 0.000 0.452 147 G N 1.791 110.072 108.800 -0.865 0.000 2.846 147 G HA2 0.532 4.492 3.960 0.000 0.000 0.299 147 G HA3 0.532 4.492 3.960 0.000 0.000 0.299 147 G C -1.615 172.728 174.900 -0.927 0.000 1.242 147 G CA -0.417 43.888 45.100 -1.325 0.000 0.800 147 G HN 0.412 nan 8.290 nan 0.000 0.538 148 V N -0.257 119.260 119.914 -0.662 0.000 2.888 148 V HA 0.826 4.946 4.120 0.000 0.000 0.309 148 V C 0.933 177.083 176.094 0.094 0.000 1.114 148 V CA 0.394 62.616 62.300 -0.131 0.000 0.940 148 V CB 0.716 32.500 31.823 -0.066 0.000 1.021 148 V HN 2.444 nan 8.190 nan 0.000 0.426 149 G N 2.372 111.304 108.800 0.221 0.000 2.562 149 G HA2 -0.230 3.730 3.960 0.000 0.000 0.250 149 G HA3 -0.230 3.730 3.960 0.000 0.000 0.250 149 G C -0.913 174.212 174.900 0.375 0.000 1.269 149 G CA 0.688 45.939 45.100 0.253 0.000 0.919 149 G HN 1.950 nan 8.290 nan 0.000 0.574 150 Y N -0.086 120.306 120.300 0.155 0.000 2.335 150 Y HA 0.650 5.200 4.550 0.000 0.000 0.338 150 Y C -0.257 175.688 175.900 0.075 0.000 0.977 150 Y CA -1.045 57.116 58.100 0.100 0.000 1.114 150 Y CB 1.937 40.422 38.460 0.042 0.000 1.182 150 Y HN 0.651 nan 8.280 nan 0.000 0.463 151 V N 9.075 128.683 119.914 -0.510 0.000 2.380 151 V HA 0.368 4.488 4.120 0.000 0.000 0.286 151 V C -2.339 173.242 176.094 -0.855 0.000 1.015 151 V CA -2.146 59.780 62.300 -0.623 0.000 0.834 151 V CB 1.298 32.949 31.823 -0.286 0.000 1.009 151 V HN 0.747 nan 8.190 nan 0.000 0.428 152 P HA 0.056 nan 4.420 nan 0.000 0.265 152 P C 0.817 177.889 177.300 -0.380 0.000 1.187 152 P CA 0.165 62.966 63.100 -0.498 0.000 0.766 152 P CB 0.820 32.355 31.700 -0.275 0.000 0.820 153 A N 3.017 125.801 122.820 -0.060 0.000 2.076 153 A HA -0.218 4.102 4.320 0.000 0.000 0.220 153 A C 1.624 179.327 177.584 0.199 0.000 1.160 153 A CA 1.667 53.846 52.037 0.237 0.000 0.653 153 A CB -0.876 18.229 19.000 0.174 0.000 0.801 153 A HN 0.558 nan 8.150 nan 0.000 0.455 154 E N -0.313 119.919 120.200 0.053 0.000 2.158 154 E HA -0.062 4.289 4.350 0.000 0.000 0.191 154 E C 1.889 178.508 176.600 0.031 0.000 0.982 154 E CA 1.243 57.676 56.400 0.055 0.000 0.823 154 E CB -0.132 29.589 29.700 0.035 0.000 0.766 154 E HN 0.565 nan 8.360 nan 0.000 0.468 155 K N 0.711 121.068 120.400 -0.071 0.000 2.025 155 K HA -0.134 4.186 4.320 0.000 0.000 0.207 155 K C 1.957 178.564 176.600 0.012 0.000 1.049 155 K CA 1.859 58.096 56.287 -0.085 0.000 0.933 155 K CB -0.225 32.154 32.500 -0.201 0.000 0.714 155 K HN 0.567 nan 8.250 nan 0.000 0.438 156 H N -2.846 116.214 119.070 -0.015 0.000 2.370 156 H HA 0.244 4.800 4.556 0.000 0.000 0.304 156 H C 0.732 176.063 175.328 0.005 0.000 1.055 156 H CA 0.055 56.105 56.048 0.002 0.000 1.373 156 H CB -0.297 29.478 29.762 0.022 0.000 1.423 156 H HN 0.217 nan 8.280 nan 0.000 0.533 157 G N 3.062 112.033 108.800 0.284 0.000 2.387 157 G HA2 -0.225 3.735 3.960 0.000 0.000 0.270 157 G HA3 -0.225 3.735 3.960 0.000 0.000 0.270 157 G C -0.373 174.511 174.900 -0.026 0.000 0.957 157 G CA 0.140 45.287 45.100 0.078 0.000 1.352 157 G HN 0.284 nan 8.290 nan 0.000 0.457 158 I N 1.296 121.780 120.570 -0.143 0.000 2.519 158 I HA 0.434 4.604 4.170 0.000 0.000 0.287 158 I C 0.513 176.583 176.117 -0.077 0.000 1.047 158 I CA -0.493 60.731 61.300 -0.127 0.000 1.381 158 I CB 1.644 39.521 38.000 -0.205 0.000 1.417 158 I HN 0.167 nan 8.210 nan 0.000 0.540 159 K N 5.140 125.503 120.400 -0.061 0.000 2.895 159 K HA 0.225 4.545 4.320 0.000 0.000 0.191 159 K C 0.171 176.729 176.600 -0.069 0.000 1.117 159 K CA -0.272 55.978 56.287 -0.061 0.000 0.988 159 K CB 0.815 33.287 32.500 -0.046 0.000 1.181 159 K HN 0.441 nan 8.250 nan 0.000 0.598 160 D N 0.475 120.829 120.400 -0.077 0.000 2.103 160 D HA -0.086 4.554 4.640 0.000 0.000 0.199 160 D C 0.314 176.543 176.300 -0.117 0.000 0.978 160 D CA 0.963 54.917 54.000 -0.076 0.000 0.829 160 D CB 0.585 41.352 40.800 -0.055 0.000 0.981 160 D HN 0.143 nan 8.370 nan 0.000 0.464 161 R N 0.356 120.740 120.500 -0.194 0.000 2.562 161 R HA 0.270 4.610 4.340 0.000 0.000 0.298 161 R C 1.566 177.697 176.300 -0.281 0.000 0.961 161 R CA -0.379 55.529 56.100 -0.320 0.000 0.881 161 R CB 1.839 31.731 30.300 -0.680 0.000 1.159 161 R HN -0.041 nan 8.270 nan 0.000 0.450 162 I N 0.233 120.675 120.570 -0.213 0.000 2.248 162 I HA -0.289 3.881 4.170 0.000 0.000 0.248 162 I C 0.686 176.739 176.117 -0.106 0.000 1.107 162 I CA 1.681 62.907 61.300 -0.124 0.000 1.373 162 I CB -0.220 37.734 38.000 -0.078 0.000 1.055 162 I HN 0.571 nan 8.210 nan 0.000 0.418 163 N N 1.456 120.054 118.700 -0.170 0.000 2.336 163 N HA 0.306 5.046 4.740 0.000 0.000 0.189 163 N C 0.774 176.325 175.510 0.068 0.000 1.113 163 N CA 0.110 53.160 53.050 -0.000 0.000 0.858 163 N CB 0.268 38.849 38.487 0.158 0.000 0.970 163 N HN 0.440 nan 8.380 nan 0.000 0.471 164 A N 1.558 124.321 122.820 -0.095 0.000 2.429 164 A HA 0.363 4.683 4.320 0.000 0.000 0.242 164 A C 0.117 177.743 177.584 0.071 0.000 1.088 164 A CA 0.020 52.100 52.037 0.073 0.000 0.784 164 A CB -0.048 18.928 19.000 -0.040 0.000 1.038 164 A HN 0.313 nan 8.150 nan 0.000 0.501 165 I N -1.572 119.045 120.570 0.079 0.000 2.447 165 I HA 0.604 4.774 4.170 0.000 0.000 0.287 165 I C -2.956 173.165 176.117 0.006 0.000 1.023 165 I CA -2.468 58.853 61.300 0.035 0.000 1.083 165 I CB 1.904 39.912 38.000 0.014 0.000 1.245 165 I HN 0.207 nan 8.210 nan 0.000 0.434 166 P HA 0.323 nan 4.420 nan 0.000 0.272 166 P C -0.883 176.423 177.300 0.011 0.000 1.230 166 P CA -0.248 62.831 63.100 -0.036 0.000 0.788 166 P CB 0.926 32.599 31.700 -0.045 0.000 0.949 167 V N 1.206 121.135 119.914 0.025 0.000 2.962 167 V HA 0.230 4.350 4.120 0.000 0.000 0.313 167 V C -0.275 175.899 176.094 0.133 0.000 1.099 167 V CA -0.787 61.546 62.300 0.056 0.000 0.971 167 V CB 2.050 33.883 31.823 0.017 0.000 1.028 167 V HN 0.479 nan 8.190 nan 0.000 0.430 168 D N 2.568 123.026 120.400 0.097 0.000 2.455 168 D HA 0.297 4.937 4.640 0.000 0.000 0.241 168 D C 0.163 176.474 176.300 0.019 0.000 1.138 168 D CA 0.339 54.387 54.000 0.080 0.000 0.877 168 D CB 1.540 42.418 40.800 0.129 0.000 1.187 168 D HN 0.738 nan 8.370 nan 0.000 0.451 169 A N 1.990 124.772 122.820 -0.062 0.000 2.289 169 A HA 0.425 4.745 4.320 0.000 0.000 0.298 169 A C 0.082 177.518 177.584 -0.246 0.000 1.208 169 A CA -0.711 51.155 52.037 -0.285 0.000 0.845 169 A CB 0.549 19.409 19.000 -0.234 0.000 1.125 169 A HN 0.384 nan 8.150 nan 0.000 0.517 170 V N 0.397 120.072 119.914 -0.399 0.000 2.289 170 V HA 0.519 4.639 4.120 0.000 0.000 0.272 170 V C -0.634 175.318 176.094 -0.236 0.000 1.026 170 V CA -0.211 61.986 62.300 -0.172 0.000 0.807 170 V CB -0.231 31.545 31.823 -0.079 0.000 1.044 170 V HN 0.671 nan 8.190 nan 0.000 0.443 171 F N 1.773 121.775 119.950 0.087 0.000 2.641 171 F HA 0.387 4.914 4.527 0.000 0.000 0.302 171 F C 1.492 177.326 175.800 0.057 0.000 1.098 171 F CA -0.001 58.038 58.000 0.065 0.000 1.318 171 F CB 0.587 39.628 39.000 0.068 0.000 1.035 171 F HN 0.560 nan 8.300 nan 0.000 0.551 172 S N 1.442 117.259 115.700 0.196 0.000 2.410 172 S HA 0.289 4.759 4.470 0.000 0.000 0.304 172 S C -1.810 172.857 174.600 0.111 0.000 1.095 172 S CA -1.358 56.931 58.200 0.148 0.000 1.089 172 S CB 0.807 64.082 63.200 0.123 0.000 0.968 172 S HN -0.084 nan 8.310 nan 0.000 0.480 173 P HA 0.057 nan 4.420 nan 0.000 0.239 173 P C -0.723 176.636 177.300 0.098 0.000 1.184 173 P CA 0.411 63.560 63.100 0.083 0.000 0.760 173 P CB 0.120 31.862 31.700 0.070 0.000 0.884 174 V N 0.431 120.412 119.914 0.111 0.000 2.370 174 V HA 0.322 4.442 4.120 0.000 0.000 0.283 174 V C 1.331 177.500 176.094 0.124 0.000 1.023 174 V CA -0.507 61.876 62.300 0.138 0.000 0.857 174 V CB 1.980 33.893 31.823 0.150 0.000 0.985 174 V HN -0.161 nan 8.190 nan 0.000 0.443 175 R N 4.305 124.885 120.500 0.132 0.000 2.064 175 R HA 0.207 4.547 4.340 0.000 0.000 0.221 175 R C 0.761 177.116 176.300 0.091 0.000 1.136 175 R CA 1.190 57.336 56.100 0.077 0.000 0.980 175 R CB 0.185 30.497 30.300 0.020 0.000 0.876 175 R HN 0.818 nan 8.270 nan 0.000 0.437 176 R N -1.105 119.500 120.500 0.176 0.000 2.698 176 R HA 0.629 4.969 4.340 0.000 0.000 0.275 176 R C -1.429 175.158 176.300 0.478 0.000 1.001 176 R CA -0.991 55.234 56.100 0.209 0.000 0.896 176 R CB 1.850 32.147 30.300 -0.005 0.000 1.218 176 R HN -0.091 nan 8.270 nan 0.000 0.462 177 V N 0.497 120.637 119.914 0.377 0.000 2.919 177 V HA 0.944 5.064 4.120 0.000 0.000 0.316 177 V C -0.552 175.778 176.094 0.394 0.000 1.077 177 V CA -0.519 62.014 62.300 0.389 0.000 0.977 177 V CB 1.787 33.785 31.823 0.291 0.000 1.039 177 V HN 1.045 nan 8.190 nan 0.000 0.441 178 A N 3.238 126.280 122.820 0.370 0.000 2.532 178 A HA 0.843 5.163 4.320 0.000 0.000 0.296 178 A C -1.355 176.403 177.584 0.291 0.000 1.058 178 A CA -0.463 51.746 52.037 0.286 0.000 0.729 178 A CB 1.364 20.592 19.000 0.380 0.000 1.285 178 A HN 1.387 nan 8.150 nan 0.000 0.396 179 F N 0.312 120.343 119.950 0.135 0.000 2.578 179 F HA 0.832 5.359 4.527 0.000 0.000 0.311 179 F C -0.616 175.239 175.800 0.093 0.000 1.094 179 F CA -0.714 57.352 58.000 0.109 0.000 0.923 179 F CB 1.732 40.796 39.000 0.107 0.000 1.230 179 F HN 0.478 nan 8.300 nan 0.000 0.450 180 Q N 2.614 122.564 119.800 0.250 0.000 2.365 180 Q HA 0.606 4.946 4.340 0.000 0.000 0.269 180 Q C -1.411 174.723 176.000 0.224 0.000 1.061 180 Q CA -1.113 54.778 55.803 0.146 0.000 0.816 180 Q CB 3.279 32.067 28.738 0.083 0.000 1.325 180 Q HN 0.719 nan 8.270 nan 0.000 0.446 181 V N 2.652 122.676 119.914 0.182 0.000 2.266 181 V HA 0.179 4.299 4.120 0.000 0.000 0.271 181 V C -0.222 175.930 176.094 0.097 0.000 1.032 181 V CA -0.575 61.823 62.300 0.162 0.000 0.806 181 V CB 0.876 32.812 31.823 0.189 0.000 1.052 181 V HN 0.682 nan 8.190 nan 0.000 0.449 182 E N 2.384 122.633 120.200 0.082 0.000 2.204 182 E HA 0.463 4.813 4.350 0.000 0.000 0.276 182 E C -0.853 175.777 176.600 0.050 0.000 0.974 182 E CA -0.943 55.491 56.400 0.056 0.000 0.815 182 E CB 1.713 31.442 29.700 0.048 0.000 1.119 182 E HN 0.379 nan 8.360 nan 0.000 0.393 183 D N 1.439 121.861 120.400 0.038 0.000 2.472 183 D HA 0.026 4.666 4.640 0.000 0.000 0.237 183 D C -0.585 175.734 176.300 0.030 0.000 1.141 183 D CA 0.803 54.822 54.000 0.031 0.000 0.875 183 D CB 1.434 42.247 40.800 0.022 0.000 1.192 183 D HN 0.457 nan 8.370 nan 0.000 0.450 184 T N 0.625 115.198 114.554 0.030 0.000 2.906 184 T HA 0.593 4.943 4.350 0.000 0.000 0.295 184 T C -0.896 173.818 174.700 0.023 0.000 1.061 184 T CA -1.036 61.080 62.100 0.028 0.000 1.000 184 T CB 1.042 69.931 68.868 0.035 0.000 1.103 184 T HN 0.439 nan 8.240 nan 0.000 0.486 185 R N 2.971 123.482 120.500 0.020 0.000 2.295 185 R HA 0.716 5.056 4.340 0.000 0.000 0.324 185 R C -1.458 174.852 176.300 0.017 0.000 0.968 185 R CA -0.820 55.289 56.100 0.016 0.000 0.837 185 R CB 0.531 30.838 30.300 0.013 0.000 1.133 185 R HN 0.282 nan 8.270 nan 0.000 0.450 186 L N 4.347 125.581 121.223 0.017 0.000 2.276 186 L HA 0.425 4.765 4.340 0.000 0.000 0.286 186 L C 1.564 178.442 176.870 0.013 0.000 1.024 186 L CA 0.227 55.077 54.840 0.016 0.000 0.826 186 L CB 1.226 43.297 42.059 0.020 0.000 1.211 186 L HN 1.005 nan 8.230 nan 0.000 0.422 187 G N 3.085 111.892 108.800 0.011 0.000 2.927 187 G HA2 -0.423 3.537 3.960 0.000 0.000 0.277 187 G HA3 -0.423 3.537 3.960 0.000 0.000 0.277 187 G C 1.155 176.060 174.900 0.008 0.000 1.078 187 G CA 1.812 46.917 45.100 0.009 0.000 0.761 187 G HN 0.770 nan 8.290 nan 0.000 0.670 188 Q N -0.787 119.019 119.800 0.009 0.000 1.961 188 Q HA 0.165 4.505 4.340 0.000 0.000 0.197 188 Q C 1.558 177.563 176.000 0.008 0.000 0.977 188 Q CA 0.850 56.657 55.803 0.008 0.000 0.830 188 Q CB 0.048 28.791 28.738 0.009 0.000 0.896 188 Q HN 0.349 nan 8.270 nan 0.000 0.437 189 R N 0.900 121.405 120.500 0.010 0.000 2.387 189 R HA 0.247 4.587 4.340 0.000 0.000 0.314 189 R C 0.094 176.400 176.300 0.009 0.000 0.958 189 R CA 0.121 56.226 56.100 0.008 0.000 0.846 189 R CB 1.316 31.621 30.300 0.008 0.000 1.147 189 R HN 0.313 nan 8.270 nan 0.000 0.447 190 T N 0.804 115.362 114.554 0.007 0.000 3.023 190 T HA -0.092 4.259 4.350 0.000 0.000 0.266 190 T C 0.301 175.006 174.700 0.008 0.000 1.093 190 T CA 0.688 62.793 62.100 0.008 0.000 1.129 190 T CB -0.314 68.558 68.868 0.007 0.000 0.899 190 T HN 0.688 nan 8.240 nan 0.000 0.491 191 D N 2.385 122.787 120.400 0.004 0.000 2.398 191 D HA 0.235 4.875 4.640 0.000 0.000 0.250 191 D C -0.322 175.980 176.300 0.003 0.000 1.287 191 D CA 0.024 54.024 54.000 -0.001 0.000 0.992 191 D CB -0.176 40.618 40.800 -0.011 0.000 1.071 191 D HN 0.304 nan 8.370 nan 0.000 0.514 192 L N 1.423 122.653 121.223 0.011 0.000 2.415 192 L HA 0.410 4.750 4.340 0.000 0.000 0.256 192 L C -0.746 176.144 176.870 0.033 0.000 1.010 192 L CA -1.123 53.731 54.840 0.024 0.000 0.826 192 L CB 2.280 44.358 42.059 0.032 0.000 1.405 192 L HN 0.048 nan 8.230 nan 0.000 0.410 193 D N 0.777 121.207 120.400 0.050 0.000 2.256 193 D HA 0.511 5.151 4.640 0.000 0.000 0.246 193 D C -0.889 175.459 176.300 0.080 0.000 1.042 193 D CA -0.447 53.593 54.000 0.067 0.000 0.841 193 D CB 2.089 42.937 40.800 0.080 0.000 1.223 193 D HN 0.204 nan 8.370 nan 0.000 0.470 194 K N 1.936 122.386 120.400 0.083 0.000 2.502 194 K HA 0.485 4.805 4.320 0.000 0.000 0.254 194 K C -1.725 174.940 176.600 0.108 0.000 0.947 194 K CA -0.852 55.486 56.287 0.086 0.000 0.834 194 K CB 0.960 33.501 32.500 0.069 0.000 1.112 194 K HN 0.262 nan 8.250 nan 0.000 0.427 195 L N 4.351 125.642 121.223 0.113 0.000 2.287 195 L HA 0.503 4.843 4.340 0.000 0.000 0.287 195 L C -0.937 176.022 176.870 0.149 0.000 1.022 195 L CA 0.151 55.075 54.840 0.138 0.000 0.814 195 L CB 1.522 43.635 42.059 0.090 0.000 1.217 195 L HN 0.700 nan 8.230 nan 0.000 0.420 196 T N 4.176 118.835 114.554 0.176 0.000 2.833 196 T HA 0.564 4.914 4.350 0.000 0.000 0.297 196 T C -0.552 174.275 174.700 0.212 0.000 1.015 196 T CA -0.638 61.558 62.100 0.160 0.000 0.963 196 T CB 0.613 69.536 68.868 0.091 0.000 0.955 196 T HN 0.731 nan 8.240 nan 0.000 0.449 197 L N 2.245 123.616 121.223 0.246 0.000 2.313 197 L HA 0.806 5.146 4.340 0.000 0.000 0.283 197 L C -0.491 176.490 176.870 0.185 0.000 1.013 197 L CA -1.218 53.795 54.840 0.289 0.000 0.816 197 L CB 1.332 43.584 42.059 0.322 0.000 1.236 197 L HN 0.533 nan 8.230 nan 0.000 0.419 198 R N 5.359 125.900 120.500 0.067 0.000 2.254 198 R HA 0.702 5.042 4.340 0.000 0.000 0.318 198 R C -0.926 175.265 176.300 -0.182 0.000 1.031 198 R CA -0.328 55.659 56.100 -0.188 0.000 0.905 198 R CB 1.449 31.596 30.300 -0.255 0.000 1.050 198 R HN 0.655 nan 8.270 nan 0.000 0.456 199 I N 2.082 122.547 120.570 -0.176 0.000 2.465 199 I HA 0.384 4.554 4.170 0.000 0.000 0.291 199 I C -0.486 175.613 176.117 -0.029 0.000 1.014 199 I CA -0.676 60.656 61.300 0.053 0.000 1.093 199 I CB 1.723 39.913 38.000 0.317 0.000 1.267 199 I HN 0.373 nan 8.210 nan 0.000 0.431 200 W N 4.192 125.591 121.300 0.164 0.000 2.529 200 W HA 0.503 5.163 4.660 0.000 0.000 0.321 200 W C -0.614 175.955 176.519 0.084 0.000 1.047 200 W CA -0.463 56.929 57.345 0.079 0.000 1.216 200 W CB 2.367 31.789 29.460 -0.063 0.000 1.357 200 W HN 0.322 nan 8.180 nan 0.000 0.489 201 T N 1.063 115.789 114.554 0.287 0.000 2.876 201 T HA 0.048 4.398 4.350 0.000 0.000 0.289 201 T C 0.921 175.705 174.700 0.141 0.000 1.014 201 T CA -0.585 61.627 62.100 0.187 0.000 0.986 201 T CB 1.940 70.901 68.868 0.155 0.000 1.021 201 T HN 0.396 nan 8.240 nan 0.000 0.458 202 D N 0.960 121.419 120.400 0.099 0.000 2.265 202 D HA 0.019 4.660 4.640 0.000 0.000 0.208 202 D C 1.573 177.905 176.300 0.053 0.000 0.977 202 D CA 1.452 55.490 54.000 0.063 0.000 0.871 202 D CB -0.230 40.594 40.800 0.040 0.000 0.925 202 D HN 0.952 nan 8.370 nan 0.000 0.485 203 G N -0.505 108.330 108.800 0.059 0.000 2.481 203 G HA2 -0.322 3.638 3.960 0.000 0.000 0.200 203 G HA3 -0.322 3.638 3.960 0.000 0.000 0.200 203 G C 1.141 176.054 174.900 0.022 0.000 1.012 203 G CA 0.760 45.887 45.100 0.045 0.000 0.676 203 G HN 0.450 nan 8.290 nan 0.000 0.488 204 S N 0.019 115.720 115.700 0.001 0.000 2.378 204 S HA 0.006 4.476 4.470 0.000 0.000 0.229 204 S C 1.490 176.084 174.600 -0.009 0.000 1.052 204 S CA 3.223 61.402 58.200 -0.036 0.000 1.084 204 S CB -0.576 62.593 63.200 -0.052 0.000 0.950 204 S HN 1.862 nan 8.310 nan 0.000 0.440 205 V N -2.386 117.542 119.914 0.024 0.000 3.166 205 V HA 0.768 4.888 4.120 0.000 0.000 0.317 205 V C 0.109 176.243 176.094 0.066 0.000 1.136 205 V CA -0.659 61.666 62.300 0.041 0.000 1.035 205 V CB 1.147 32.998 31.823 0.046 0.000 1.110 205 V HN 0.180 nan 8.190 nan 0.000 0.450 206 T N 0.386 114.986 114.554 0.076 0.000 2.925 206 T HA 0.533 4.883 4.350 0.000 0.000 0.285 206 T C -1.973 172.815 174.700 0.145 0.000 1.021 206 T CA -1.543 60.619 62.100 0.104 0.000 1.042 206 T CB 1.723 70.649 68.868 0.096 0.000 1.037 206 T HN 0.686 nan 8.240 nan 0.000 0.481 207 P HA -0.076 nan 4.420 nan 0.000 0.216 207 P C 1.523 179.039 177.300 0.360 0.000 1.153 207 P CA 0.717 64.022 63.100 0.342 0.000 0.858 207 P CB 0.110 32.029 31.700 0.367 0.000 0.789 208 L N -0.355 121.081 121.223 0.355 0.000 2.017 208 L HA -0.201 4.139 4.340 0.000 0.000 0.208 208 L C 2.268 179.134 176.870 -0.008 0.000 1.073 208 L CA 1.894 56.804 54.840 0.115 0.000 0.745 208 L CB -0.920 41.260 42.059 0.201 0.000 0.894 208 L HN -0.054 nan 8.230 nan 0.000 0.432 209 E N -0.810 119.417 120.200 0.045 0.000 2.058 209 E HA -0.289 4.061 4.350 0.000 0.000 0.194 209 E C 2.189 178.784 176.600 -0.007 0.000 0.997 209 E CA 1.239 57.649 56.400 0.016 0.000 0.801 209 E CB -0.354 29.369 29.700 0.037 0.000 0.746 209 E HN 0.628 nan 8.360 nan 0.000 0.450 210 A N 1.329 124.160 122.820 0.019 0.000 1.865 210 A HA -0.220 4.100 4.320 0.000 0.000 0.217 210 A C 2.226 179.783 177.584 -0.044 0.000 1.191 210 A CA 1.555 53.602 52.037 0.017 0.000 0.623 210 A CB -0.798 18.246 19.000 0.073 0.000 0.826 210 A HN 0.269 nan 8.150 nan 0.000 0.444 211 L N 0.548 121.699 121.223 -0.120 0.000 2.013 211 L HA -0.245 4.095 4.340 0.000 0.000 0.212 211 L C 1.861 178.608 176.870 -0.204 0.000 1.073 211 L CA 2.799 57.498 54.840 -0.234 0.000 0.753 211 L CB -0.945 40.783 42.059 -0.552 0.000 0.890 211 L HN 0.418 nan 8.230 nan 0.000 0.432 212 N N -0.379 118.211 118.700 -0.183 0.000 2.069 212 N HA -0.215 4.525 4.740 0.000 0.000 0.191 212 N C 1.794 177.236 175.510 -0.113 0.000 1.031 212 N CA 1.853 54.813 53.050 -0.151 0.000 0.852 212 N CB -0.352 38.071 38.487 -0.106 0.000 1.018 212 N HN 0.561 nan 8.380 nan 0.000 0.423 213 Q N -0.018 119.734 119.800 -0.080 0.000 2.124 213 Q HA -0.031 4.309 4.340 0.000 0.000 0.202 213 Q C 2.106 178.061 176.000 -0.075 0.000 0.977 213 Q CA 1.384 57.151 55.803 -0.061 0.000 0.850 213 Q CB -0.215 28.506 28.738 -0.029 0.000 0.901 213 Q HN 0.446 nan 8.270 nan 0.000 0.429 214 A N 0.762 123.536 122.820 -0.077 0.000 1.845 214 A HA -0.157 4.163 4.320 0.000 0.000 0.215 214 A C 2.384 179.902 177.584 -0.110 0.000 1.195 214 A CA 1.589 53.580 52.037 -0.078 0.000 0.616 214 A CB -0.935 18.026 19.000 -0.065 0.000 0.832 214 A HN 0.208 nan 8.150 nan 0.000 0.443 215 V N 0.500 120.334 119.914 -0.134 0.000 2.469 215 V HA -0.244 3.876 4.120 0.000 0.000 0.251 215 V C 2.571 178.580 176.094 -0.142 0.000 1.064 215 V CA 2.236 64.448 62.300 -0.147 0.000 1.066 215 V CB -0.840 30.874 31.823 -0.182 0.000 0.667 215 V HN 0.512 nan 8.190 nan 0.000 0.461 216 E N 0.102 120.221 120.200 -0.135 0.000 2.047 216 E HA -0.113 4.237 4.350 0.000 0.000 0.191 216 E C 2.113 178.610 176.600 -0.172 0.000 0.987 216 E CA 1.234 57.556 56.400 -0.130 0.000 0.799 216 E CB -0.402 29.236 29.700 -0.103 0.000 0.752 216 E HN 0.589 nan 8.360 nan 0.000 0.449 217 I N 0.625 121.075 120.570 -0.200 0.000 2.454 217 I HA -0.246 3.924 4.170 0.000 0.000 0.254 217 I C 2.286 178.051 176.117 -0.587 0.000 1.156 217 I CA 0.481 61.561 61.300 -0.366 0.000 1.433 217 I CB -0.155 37.702 38.000 -0.238 0.000 1.082 217 I HN 0.054 nan 8.210 nan 0.000 0.432 218 L N 0.661 121.715 121.223 -0.282 0.000 2.068 218 L HA -0.082 4.258 4.340 0.000 0.000 0.204 218 L C 2.623 179.446 176.870 -0.078 0.000 1.076 218 L CA 1.669 56.420 54.840 -0.149 0.000 0.753 218 L CB -0.552 41.456 42.059 -0.085 0.000 0.910 218 L HN 0.056 nan 8.230 nan 0.000 0.439 219 R N -0.474 119.962 120.500 -0.107 0.000 2.073 219 R HA -0.151 4.189 4.340 0.000 0.000 0.234 219 R C 2.095 178.356 176.300 -0.065 0.000 1.134 219 R CA 1.610 57.665 56.100 -0.074 0.000 0.952 219 R CB -0.431 29.810 30.300 -0.098 0.000 0.850 219 R HN 0.475 nan 8.270 nan 0.000 0.433 220 E N -0.286 119.841 120.200 -0.121 0.000 2.171 220 E HA -0.209 4.141 4.350 0.000 0.000 0.197 220 E C 1.787 178.343 176.600 -0.073 0.000 0.997 220 E CA 1.209 57.521 56.400 -0.147 0.000 0.810 220 E CB -0.061 29.578 29.700 -0.101 0.000 0.738 220 E HN 0.464 nan 8.360 nan 0.000 0.467 221 H N -0.503 118.590 119.070 0.039 0.000 2.470 221 H HA 0.003 4.559 4.556 0.000 0.000 0.289 221 H C 1.744 177.279 175.328 0.345 0.000 1.033 221 H CA 0.494 56.712 56.048 0.283 0.000 1.331 221 H CB -0.026 29.895 29.762 0.265 0.000 1.414 221 H HN 0.050 nan 8.280 nan 0.000 0.545 222 L N -0.160 121.295 121.223 0.386 0.000 2.465 222 L HA -0.049 4.291 4.340 0.000 0.000 0.224 222 L C 2.284 179.400 176.870 0.410 0.000 1.145 222 L CA 1.262 56.355 54.840 0.422 0.000 0.834 222 L CB -0.336 41.782 42.059 0.097 0.000 0.944 222 L HN 0.215 nan 8.230 nan 0.000 0.451 223 T N -2.424 112.223 114.554 0.155 0.000 3.054 223 T HA -0.095 4.256 4.350 0.000 0.000 0.259 223 T C 1.455 176.185 174.700 0.050 0.000 1.092 223 T CA 0.390 62.508 62.100 0.031 0.000 1.121 223 T CB -0.148 68.623 68.868 -0.162 0.000 0.912 223 T HN 0.206 nan 8.240 nan 0.000 0.489 224 Y N 0.355 120.714 120.300 0.098 0.000 2.680 224 Y HA 0.198 4.748 4.550 0.000 0.000 0.303 224 Y C 0.801 176.579 175.900 -0.204 0.000 1.166 224 Y CA -0.163 57.877 58.100 -0.100 0.000 1.344 224 Y CB -0.717 37.605 38.460 -0.229 0.000 1.002 224 Y HN 0.327 nan 8.280 nan 0.000 0.537 225 F N -2.141 117.881 119.950 0.120 0.000 2.664 225 F HA 0.123 4.650 4.527 0.000 0.000 0.301 225 F C 2.036 177.862 175.800 0.044 0.000 1.126 225 F CA 0.048 58.090 58.000 0.070 0.000 1.373 225 F CB -0.169 38.859 39.000 0.048 0.000 1.042 225 F HN -0.091 nan 8.300 nan 0.000 0.535 226 S N 1.035 116.840 115.700 0.176 0.000 2.317 226 S HA -0.079 4.391 4.470 0.000 0.000 0.212 226 S C 0.832 175.479 174.600 0.078 0.000 1.030 226 S CA 0.412 58.677 58.200 0.109 0.000 0.970 226 S CB -0.533 62.711 63.200 0.073 0.000 0.928 226 S HN 0.577 nan 8.310 nan 0.000 0.451 227 N N 2.180 120.916 118.700 0.060 0.000 2.437 227 N HA 0.409 5.149 4.740 0.000 0.000 0.243 227 N C -2.843 172.688 175.510 0.034 0.000 1.041 227 N CA -1.303 51.771 53.050 0.040 0.000 0.940 227 N CB 0.854 39.358 38.487 0.030 0.000 1.133 227 N HN 0.167 nan 8.380 nan 0.000 0.506 228 P HA 0.132 nan 4.420 nan 0.000 0.273 228 P C -0.700 176.610 177.300 0.017 0.000 1.250 228 P CA -0.230 62.888 63.100 0.030 0.000 0.793 228 P CB 0.704 32.423 31.700 0.033 0.000 1.011 229 Q N 0.000 119.807 119.800 0.012 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 229 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481