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 2a69_1_L 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 L N -1.590 119.633 121.223 0.000 0.000 2.638 2 L HA 0.605 4.945 4.340 -0.000 0.000 0.195 2 L C 0.803 177.672 176.870 -0.000 0.000 1.065 2 L CA 0.757 55.597 54.840 0.000 0.000 0.859 2 L CB -0.990 41.069 42.059 -0.000 0.000 1.269 2 L HN 0.680 nan 8.230 nan 0.000 0.484 3 D N 0.246 120.645 120.400 -0.002 0.000 2.296 3 D HA -0.009 4.631 4.640 -0.000 0.000 0.248 3 D C 1.992 178.289 176.300 -0.005 0.000 1.162 3 D CA 1.300 55.298 54.000 -0.003 0.000 0.956 3 D CB -0.070 40.727 40.800 -0.005 0.000 1.011 3 D HN 0.161 nan 8.370 nan 0.000 0.404 4 S N -0.947 114.749 115.700 -0.007 0.000 2.425 4 S HA -0.041 4.429 4.470 -0.000 0.000 0.225 4 S C 1.693 176.289 174.600 -0.007 0.000 1.024 4 S CA 0.907 59.101 58.200 -0.009 0.000 0.951 4 S CB -0.008 63.184 63.200 -0.013 0.000 0.796 4 S HN -0.050 nan 8.310 nan 0.000 0.498 5 K N 1.032 121.430 120.400 -0.004 0.000 2.137 5 K HA 0.195 4.515 4.320 -0.000 0.000 0.202 5 K C 1.804 178.406 176.600 0.003 0.000 1.052 5 K CA 0.573 56.859 56.287 -0.001 0.000 0.961 5 K CB -0.464 32.036 32.500 -0.001 0.000 0.741 5 K HN 0.265 nan 8.250 nan 0.000 0.452 6 L N 1.382 122.607 121.223 0.003 0.000 2.093 6 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 6 L C 0.676 177.551 176.870 0.008 0.000 1.085 6 L CA 1.509 56.353 54.840 0.006 0.000 0.755 6 L CB -0.390 41.672 42.059 0.005 0.000 0.904 6 L HN -0.011 nan 8.230 nan 0.000 0.435 7 K N 1.029 121.432 120.400 0.004 0.000 2.054 7 K HA 0.308 4.628 4.320 -0.000 0.000 0.242 7 K C -0.808 175.796 176.600 0.007 0.000 1.157 7 K CA 0.320 56.610 56.287 0.004 0.000 1.079 7 K CB -0.464 32.035 32.500 -0.002 0.000 1.331 7 K HN 0.333 nan 8.250 nan 0.000 0.317 8 A N 4.444 127.274 122.820 0.016 0.000 2.454 8 A HA 0.518 4.838 4.320 -0.000 0.000 0.302 8 A C -2.665 174.943 177.584 0.039 0.000 1.079 8 A CA -1.749 50.302 52.037 0.023 0.000 0.731 8 A CB 1.042 20.054 19.000 0.021 0.000 1.299 8 A HN 0.443 nan 8.150 nan 0.000 0.413 9 P HA 0.096 nan 4.420 nan 0.000 0.250 9 P C -0.496 176.869 177.300 0.108 0.000 1.161 9 P CA 0.376 63.523 63.100 0.079 0.000 0.863 9 P CB 0.026 31.773 31.700 0.079 0.000 0.827 10 V N 6.188 126.161 119.914 0.099 0.000 2.381 10 V HA -0.007 4.113 4.120 -0.000 0.000 0.257 10 V C 0.433 176.622 176.094 0.158 0.000 1.057 10 V CA -0.055 62.306 62.300 0.102 0.000 1.013 10 V CB -1.028 30.827 31.823 0.054 0.000 1.069 10 V HN 0.374 nan 8.190 nan 0.000 0.484 11 F N 6.493 126.455 119.950 0.020 0.000 2.434 11 F HA 0.460 4.987 4.527 -0.000 0.000 0.358 11 F C 0.802 176.625 175.800 0.038 0.000 1.136 11 F CA -0.553 57.465 58.000 0.030 0.000 1.157 11 F CB 0.480 39.489 39.000 0.015 0.000 1.167 11 F HN 0.564 nan 8.300 nan 0.000 0.539 12 T N 3.704 118.021 114.554 -0.395 0.000 2.855 12 T HA 0.818 5.168 4.350 -0.000 0.000 0.281 12 T C -0.866 173.526 174.700 -0.514 0.000 1.007 12 T CA -0.749 61.128 62.100 -0.372 0.000 1.009 12 T CB 1.639 70.404 68.868 -0.172 0.000 0.983 12 T HN 0.329 nan 8.240 nan 0.000 0.455 13 V N 2.353 122.034 119.914 -0.388 0.000 2.876 13 V HA 0.687 4.807 4.120 -0.000 0.000 0.312 13 V C -0.243 175.696 176.094 -0.258 0.000 1.085 13 V CA -1.114 61.007 62.300 -0.298 0.000 0.945 13 V CB 2.189 33.909 31.823 -0.172 0.000 1.017 13 V HN 0.940 nan 8.190 nan 0.000 0.428 14 R N 1.174 121.460 120.500 -0.357 0.000 2.507 14 R HA 0.613 4.953 4.340 -0.000 0.000 0.298 14 R C -1.162 174.859 176.300 -0.465 0.000 1.087 14 R CA -0.223 55.663 56.100 -0.357 0.000 0.917 14 R CB 1.911 31.988 30.300 -0.371 0.000 1.173 14 R HN 0.798 nan 8.270 nan 0.000 0.472 15 T N 2.077 116.443 114.554 -0.313 0.000 2.879 15 T HA 0.305 4.655 4.350 -0.000 0.000 0.290 15 T C -1.240 173.346 174.700 -0.191 0.000 0.993 15 T CA -0.617 61.303 62.100 -0.301 0.000 0.975 15 T CB 1.224 69.994 68.868 -0.164 0.000 0.981 15 T HN 0.271 nan 8.240 nan 0.000 0.439 16 Q N 2.764 122.452 119.800 -0.186 0.000 2.333 16 Q HA 0.586 4.926 4.340 -0.000 0.000 0.265 16 Q C 0.795 176.773 176.000 -0.036 0.000 0.989 16 Q CA 0.127 55.877 55.803 -0.088 0.000 0.842 16 Q CB 1.302 30.002 28.738 -0.063 0.000 1.262 16 Q HN 1.232 nan 8.270 nan 0.000 0.451 17 G N 2.676 111.466 108.800 -0.016 0.000 2.601 17 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.252 17 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.252 17 G C 0.203 175.110 174.900 0.011 0.000 1.294 17 G CA 0.108 45.212 45.100 0.008 0.000 0.912 17 G HN 0.655 nan 8.290 nan 0.000 0.574 18 R N -0.125 120.393 120.500 0.029 0.000 2.397 18 R HA 0.272 4.612 4.340 -0.000 0.000 0.241 18 R C 1.977 178.310 176.300 0.056 0.000 0.914 18 R CA 0.667 56.790 56.100 0.039 0.000 1.071 18 R CB 0.370 30.693 30.300 0.039 0.000 1.116 18 R HN 0.460 nan 8.270 nan 0.000 0.524 19 E N 0.193 120.430 120.200 0.062 0.000 2.045 19 E HA 0.039 4.389 4.350 -0.000 0.000 0.190 19 E C -0.348 176.275 176.600 0.039 0.000 0.968 19 E CA 0.894 57.349 56.400 0.092 0.000 0.813 19 E CB 0.188 29.965 29.700 0.129 0.000 0.780 19 E HN 0.179 nan 8.360 nan 0.000 0.455 20 Y N -0.633 119.521 120.300 -0.242 0.000 2.342 20 Y HA 0.549 5.099 4.550 -0.000 0.000 0.334 20 Y C -0.336 175.296 175.900 -0.447 0.000 1.067 20 Y CA -0.716 57.054 58.100 -0.550 0.000 1.128 20 Y CB 1.506 39.617 38.460 -0.581 0.000 1.200 20 Y HN 0.046 nan 8.280 nan 0.000 0.464 21 G N 5.660 114.121 108.800 -0.565 0.000 2.618 21 G HA2 0.236 4.196 3.960 -0.000 0.000 0.280 21 G HA3 0.236 4.196 3.960 -0.000 0.000 0.280 21 G C -1.851 172.154 174.900 -1.492 0.000 1.458 21 G CA -0.649 43.903 45.100 -0.913 0.000 1.224 21 G HN 0.650 nan 8.290 nan 0.000 0.576 22 E N 0.728 120.047 120.200 -1.468 0.000 2.277 22 E HA 0.590 4.940 4.350 -0.000 0.000 0.274 22 E C -1.129 174.730 176.600 -1.233 0.000 1.022 22 E CA -0.392 55.340 56.400 -1.114 0.000 0.853 22 E CB 1.685 30.956 29.700 -0.714 0.000 1.086 22 E HN 0.321 nan 8.360 nan 0.000 0.397 23 F N 0.993 120.866 119.950 -0.129 0.000 2.671 23 F HA 0.257 4.784 4.527 -0.000 0.000 0.332 23 F C -0.487 175.280 175.800 -0.055 0.000 1.189 23 F CA -0.902 57.023 58.000 -0.124 0.000 0.988 23 F CB 1.063 40.085 39.000 0.038 0.000 1.258 23 F HN 0.060 nan 8.300 nan 0.000 0.471 24 V N 3.858 123.785 119.914 0.023 0.000 2.630 24 V HA 0.696 4.816 4.120 -0.000 0.000 0.305 24 V C -0.792 175.364 176.094 0.103 0.000 1.046 24 V CA -0.902 61.431 62.300 0.054 0.000 0.934 24 V CB 2.203 34.021 31.823 -0.009 0.000 1.003 24 V HN 0.626 nan 8.190 nan 0.000 0.451 25 L N 3.796 125.105 121.223 0.144 0.000 2.676 25 L HA 0.674 5.014 4.340 -0.000 0.000 0.262 25 L C -0.878 176.065 176.870 0.123 0.000 0.965 25 L CA 0.182 55.128 54.840 0.178 0.000 0.920 25 L CB 1.335 43.548 42.059 0.257 0.000 1.260 25 L HN 0.938 nan 8.230 nan 0.000 0.422 26 E N 5.320 125.576 120.200 0.094 0.000 2.430 26 E HA 0.647 4.997 4.350 -0.000 0.000 0.279 26 E C -3.181 173.451 176.600 0.054 0.000 1.003 26 E CA -1.987 54.455 56.400 0.070 0.000 0.801 26 E CB 2.461 32.195 29.700 0.057 0.000 1.313 26 E HN 0.235 nan 8.360 nan 0.000 0.459 27 P HA 0.501 nan 4.420 nan 0.000 0.278 27 P C -0.659 176.658 177.300 0.029 0.000 1.258 27 P CA -0.577 62.541 63.100 0.029 0.000 0.811 27 P CB 0.820 32.527 31.700 0.012 0.000 1.063 28 L N 0.452 121.688 121.223 0.022 0.000 2.371 28 L HA 0.368 4.708 4.340 -0.000 0.000 0.262 28 L C 1.023 177.854 176.870 -0.067 0.000 1.006 28 L CA -0.993 53.851 54.840 0.007 0.000 0.818 28 L CB 2.174 44.288 42.059 0.091 0.000 1.354 28 L HN 0.356 nan 8.230 nan 0.000 0.415 29 E N 1.071 121.142 120.200 -0.214 0.000 4.410 29 E HA 0.007 4.357 4.350 -0.000 0.000 0.581 29 E C -0.103 176.393 176.600 -0.173 0.000 0.467 29 E CA 0.216 56.458 56.400 -0.263 0.000 3.898 29 E CB 0.275 29.693 29.700 -0.470 0.000 2.325 29 E HN 0.320 nan 8.360 nan 0.000 0.307 30 R N -0.855 119.530 120.500 -0.191 0.000 2.229 30 R HA 0.355 4.695 4.340 -0.000 0.000 0.328 30 R C -0.037 176.316 176.300 0.088 0.000 1.009 30 R CA 0.770 56.847 56.100 -0.037 0.000 0.864 30 R CB 0.584 30.868 30.300 -0.026 0.000 1.085 30 R HN 0.572 nan 8.270 nan 0.000 0.453 31 G N 3.898 112.781 108.800 0.138 0.000 2.314 31 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.292 31 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.292 31 G C -0.124 174.999 174.900 0.372 0.000 1.059 31 G CA 0.398 45.619 45.100 0.203 0.000 0.982 31 G HN 0.569 nan 8.290 nan 0.000 0.505 32 F N -0.111 119.842 119.950 0.005 0.000 2.680 32 F HA 0.285 4.812 4.527 -0.000 0.000 0.290 32 F C 2.527 178.310 175.800 -0.027 0.000 1.114 32 F CA 0.729 58.722 58.000 -0.010 0.000 1.333 32 F CB -0.470 38.526 39.000 -0.006 0.000 1.091 32 F HN 0.224 nan 8.300 nan 0.000 0.606 33 G N 0.167 109.073 108.800 0.176 0.000 2.469 33 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 33 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 33 G C 1.816 176.679 174.900 -0.062 0.000 1.136 33 G CA 1.495 46.639 45.100 0.073 0.000 0.759 33 G HN 0.227 nan 8.290 nan 0.000 0.562 34 V N 0.957 120.856 119.914 -0.024 0.000 2.307 34 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 34 V C 3.146 179.117 176.094 -0.204 0.000 1.045 34 V CA 2.305 64.538 62.300 -0.112 0.000 1.024 34 V CB -0.958 30.892 31.823 0.046 0.000 0.651 34 V HN 0.410 nan 8.190 nan 0.000 0.449 35 T N 0.401 114.859 114.554 -0.160 0.000 2.849 35 T HA -0.126 4.224 4.350 -0.000 0.000 0.270 35 T C 1.727 176.261 174.700 -0.277 0.000 1.066 35 T CA 1.501 63.442 62.100 -0.264 0.000 1.130 35 T CB -0.180 68.373 68.868 -0.526 0.000 0.864 35 T HN 0.312 nan 8.240 nan 0.000 0.481 36 L N -0.028 121.047 121.223 -0.247 0.000 2.262 36 L HA 0.261 4.601 4.340 -0.000 0.000 0.197 36 L C 3.104 179.818 176.870 -0.260 0.000 1.073 36 L CA 0.822 55.537 54.840 -0.209 0.000 0.800 36 L CB -1.115 40.870 42.059 -0.124 0.000 0.987 36 L HN 0.284 nan 8.230 nan 0.000 0.470 37 G N 0.258 108.818 108.800 -0.400 0.000 2.476 37 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.218 37 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.218 37 G C 1.288 175.767 174.900 -0.702 0.000 1.164 37 G CA 1.413 46.121 45.100 -0.653 0.000 0.768 37 G HN 0.385 nan 8.290 nan 0.000 0.560 38 N N 0.681 118.933 118.700 -0.747 0.000 2.043 38 N HA -0.098 4.642 4.740 -0.000 0.000 0.193 38 N C -0.370 175.086 175.510 -0.091 0.000 1.037 38 N CA 1.387 54.274 53.050 -0.273 0.000 0.851 38 N CB -0.183 38.222 38.487 -0.136 0.000 1.027 38 N HN 0.243 nan 8.380 nan 0.000 0.422 39 P HA -0.132 nan 4.420 nan 0.000 0.214 39 P C 1.274 178.550 177.300 -0.041 0.000 1.163 39 P CA 1.083 64.148 63.100 -0.058 0.000 0.883 39 P CB -0.033 31.621 31.700 -0.076 0.000 0.788 40 L N -0.958 120.227 121.223 -0.063 0.000 2.051 40 L HA -0.239 4.101 4.340 -0.000 0.000 0.214 40 L C 2.814 179.700 176.870 0.026 0.000 1.076 40 L CA 1.628 56.449 54.840 -0.032 0.000 0.758 40 L CB -0.876 41.159 42.059 -0.040 0.000 0.890 40 L HN -0.053 nan 8.230 nan 0.000 0.433 41 R N 0.853 121.391 120.500 0.062 0.000 2.070 41 R HA -0.163 4.177 4.340 -0.000 0.000 0.233 41 R C 2.456 178.820 176.300 0.107 0.000 1.137 41 R CA 1.677 57.864 56.100 0.144 0.000 0.945 41 R CB -0.191 30.266 30.300 0.262 0.000 0.845 41 R HN 0.330 nan 8.270 nan 0.000 0.430 42 R N 0.017 120.565 120.500 0.080 0.000 2.127 42 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 42 R C 2.238 178.564 176.300 0.044 0.000 1.134 42 R CA 1.197 57.336 56.100 0.065 0.000 0.975 42 R CB -0.144 30.187 30.300 0.051 0.000 0.865 42 R HN 0.276 nan 8.270 nan 0.000 0.447 43 I N 0.593 121.176 120.570 0.022 0.000 2.235 43 I HA -0.179 3.991 4.170 -0.000 0.000 0.241 43 I C 2.270 178.399 176.117 0.021 0.000 1.085 43 I CA 1.117 62.415 61.300 -0.003 0.000 1.378 43 I CB -1.039 36.935 38.000 -0.043 0.000 1.076 43 I HN 0.147 nan 8.210 nan 0.000 0.415 44 L N 0.189 121.437 121.223 0.041 0.000 2.197 44 L HA -0.231 4.109 4.340 -0.000 0.000 0.215 44 L C 2.428 179.349 176.870 0.085 0.000 1.095 44 L CA 1.314 56.194 54.840 0.067 0.000 0.764 44 L CB -0.326 41.795 42.059 0.103 0.000 0.897 44 L HN 0.243 nan 8.230 nan 0.000 0.436 45 L N -3.016 118.259 121.223 0.086 0.000 2.362 45 L HA 0.034 4.374 4.340 -0.000 0.000 0.204 45 L C 2.380 179.308 176.870 0.098 0.000 1.060 45 L CA 0.335 55.233 54.840 0.097 0.000 0.827 45 L CB -0.124 41.993 42.059 0.095 0.000 1.027 45 L HN 0.001 nan 8.230 nan 0.000 0.474 46 S N -0.490 115.259 115.700 0.081 0.000 2.404 46 S HA -0.050 4.420 4.470 -0.000 0.000 0.223 46 S C 2.125 176.759 174.600 0.057 0.000 1.040 46 S CA 1.138 59.386 58.200 0.080 0.000 0.957 46 S CB 0.198 63.439 63.200 0.067 0.000 0.826 46 S HN 0.300 nan 8.310 nan 0.000 0.491 47 S N 1.720 117.437 115.700 0.029 0.000 2.348 47 S HA 0.181 4.651 4.470 -0.000 0.000 0.219 47 S C 0.828 175.428 174.600 -0.000 0.000 1.033 47 S CA 0.322 58.521 58.200 -0.002 0.000 0.974 47 S CB -0.443 62.734 63.200 -0.039 0.000 0.868 47 S HN 0.380 nan 8.310 nan 0.000 0.459 48 I N 4.641 125.219 120.570 0.014 0.000 2.872 48 I HA 0.030 4.200 4.170 -0.000 0.000 0.287 48 I C -2.532 173.599 176.117 0.023 0.000 1.197 48 I CA -1.273 60.035 61.300 0.014 0.000 1.390 48 I CB -0.150 37.867 38.000 0.029 0.000 1.400 48 I HN 0.077 nan 8.210 nan 0.000 0.544 49 P HA 0.336 nan 4.420 nan 0.000 0.277 49 P C 0.147 177.447 177.300 -0.000 0.000 1.240 49 P CA -0.140 62.942 63.100 -0.031 0.000 0.798 49 P CB 1.381 33.037 31.700 -0.073 0.000 0.979 50 G N 0.144 108.974 108.800 0.051 0.000 2.694 50 G HA2 0.642 4.602 3.960 -0.000 0.000 0.246 50 G HA3 0.642 4.602 3.960 -0.000 0.000 0.246 50 G C -1.304 173.745 174.900 0.248 0.000 1.205 50 G CA -0.273 44.881 45.100 0.090 0.000 0.891 50 G HN 0.657 nan 8.290 nan 0.000 0.515 51 T N -2.871 111.832 114.554 0.249 0.000 2.903 51 T HA 0.900 5.250 4.350 -0.000 0.000 0.299 51 T C -0.626 174.123 174.700 0.081 0.000 1.093 51 T CA 0.178 62.453 62.100 0.293 0.000 1.002 51 T CB 1.874 70.802 68.868 0.099 0.000 1.127 51 T HN 2.312 nan 8.240 nan 0.000 0.488 52 A N 1.327 124.099 122.820 -0.080 0.000 2.590 52 A HA 0.600 4.920 4.320 -0.000 0.000 0.296 52 A C -0.795 176.654 177.584 -0.225 0.000 1.050 52 A CA -0.871 51.005 52.037 -0.268 0.000 0.697 52 A CB 1.064 19.715 19.000 -0.581 0.000 1.277 52 A HN 1.203 nan 8.150 nan 0.000 0.411 53 V N 2.329 122.157 119.914 -0.143 0.000 2.450 53 V HA 0.177 4.297 4.120 -0.000 0.000 0.281 53 V C 1.183 177.203 176.094 -0.123 0.000 1.019 53 V CA 1.232 63.475 62.300 -0.095 0.000 1.062 53 V CB 0.244 32.038 31.823 -0.048 0.000 0.979 53 V HN 0.971 nan 8.190 nan 0.000 0.477 54 T N 2.224 116.709 114.554 -0.114 0.000 3.037 54 T HA 0.136 4.486 4.350 -0.000 0.000 0.251 54 T C 0.641 175.329 174.700 -0.020 0.000 1.079 54 T CA 0.522 62.521 62.100 -0.168 0.000 1.067 54 T CB 0.285 69.027 68.868 -0.210 0.000 0.948 54 T HN 0.584 nan 8.240 nan 0.000 0.496 55 S N -0.010 115.709 115.700 0.032 0.000 2.552 55 S HA 0.619 5.089 4.470 -0.000 0.000 0.272 55 S C -1.819 172.841 174.600 0.099 0.000 1.150 55 S CA -0.651 57.605 58.200 0.093 0.000 0.849 55 S CB 1.589 64.845 63.200 0.093 0.000 1.113 55 S HN 0.015 nan 8.310 nan 0.000 0.458 56 V N 3.050 123.042 119.914 0.130 0.000 2.971 56 V HA 0.608 4.728 4.120 -0.000 0.000 0.309 56 V C -1.747 174.476 176.094 0.214 0.000 1.130 56 V CA -0.718 61.673 62.300 0.153 0.000 0.964 56 V CB 1.974 33.871 31.823 0.123 0.000 1.029 56 V HN 0.874 nan 8.190 nan 0.000 0.427 57 Y N 4.264 124.599 120.300 0.058 0.000 2.373 57 Y HA 0.619 5.169 4.550 -0.000 0.000 0.327 57 Y C -0.729 175.193 175.900 0.036 0.000 1.036 57 Y CA -0.958 57.166 58.100 0.040 0.000 1.265 57 Y CB 0.884 39.363 38.460 0.032 0.000 1.108 57 Y HN 0.491 nan 8.280 nan 0.000 0.471 58 I N 5.230 125.587 120.570 -0.355 0.000 2.519 58 I HA 0.121 4.291 4.170 -0.000 0.000 0.287 58 I C 1.335 177.008 176.117 -0.740 0.000 1.047 58 I CA 0.124 61.207 61.300 -0.362 0.000 1.381 58 I CB 1.455 39.337 38.000 -0.196 0.000 1.417 58 I HN 0.716 nan 8.210 nan 0.000 0.540 59 E N 3.151 123.048 120.200 -0.505 0.000 2.047 59 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 59 E C 0.813 177.217 176.600 -0.326 0.000 0.987 59 E CA 1.523 57.632 56.400 -0.485 0.000 0.799 59 E CB 0.231 29.840 29.700 -0.153 0.000 0.752 59 E HN 0.624 nan 8.360 nan 0.000 0.449 60 D N 0.042 120.318 120.400 -0.208 0.000 2.323 60 D HA -0.005 4.635 4.640 -0.000 0.000 0.209 60 D C 0.220 176.435 176.300 -0.142 0.000 0.973 60 D CA 0.164 54.085 54.000 -0.132 0.000 0.874 60 D CB 0.495 41.246 40.800 -0.081 0.000 0.930 60 D HN -0.117 nan 8.370 nan 0.000 0.521 61 V N 1.548 121.350 119.914 -0.188 0.000 2.583 61 V HA 0.062 4.182 4.120 -0.000 0.000 0.287 61 V C 0.891 176.871 176.094 -0.190 0.000 1.051 61 V CA -0.097 62.110 62.300 -0.155 0.000 1.010 61 V CB 1.450 33.202 31.823 -0.118 0.000 0.988 61 V HN 0.019 nan 8.190 nan 0.000 0.478 62 L N 3.698 124.780 121.223 -0.236 0.000 2.433 62 L HA 0.363 4.703 4.340 -0.000 0.000 0.200 62 L C 0.915 177.550 176.870 -0.391 0.000 1.059 62 L CA 0.786 55.406 54.840 -0.368 0.000 0.835 62 L CB -0.670 41.017 42.059 -0.620 0.000 1.076 62 L HN 0.628 nan 8.230 nan 0.000 0.481 63 H N -0.159 118.922 119.070 0.019 0.000 2.615 63 H HA 0.295 4.851 4.556 -0.000 0.000 0.346 63 H C 0.124 175.485 175.328 0.056 0.000 1.200 63 H CA -0.560 55.497 56.048 0.014 0.000 1.264 63 H CB 1.812 31.562 29.762 -0.020 0.000 1.699 63 H HN 0.068 nan 8.280 nan 0.000 0.567 64 E N 1.161 121.483 120.200 0.203 0.000 2.208 64 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 64 E C 0.306 177.152 176.600 0.408 0.000 0.988 64 E CA 0.496 57.041 56.400 0.242 0.000 0.828 64 E CB 0.131 29.969 29.700 0.230 0.000 0.763 64 E HN 0.515 nan 8.360 nan 0.000 0.478 65 F N 0.993 120.992 119.950 0.082 0.000 2.676 65 F HA 0.139 4.666 4.527 -0.000 0.000 0.300 65 F C 0.710 176.543 175.800 0.055 0.000 1.160 65 F CA -0.945 57.086 58.000 0.051 0.000 1.401 65 F CB 0.581 39.598 39.000 0.028 0.000 1.037 65 F HN -0.137 nan 8.300 nan 0.000 0.522 66 S N -0.308 115.533 115.700 0.235 0.000 2.713 66 S HA 0.358 4.828 4.470 -0.000 0.000 0.283 66 S C 0.086 174.733 174.600 0.078 0.000 1.161 66 S CA -0.433 57.853 58.200 0.144 0.000 0.999 66 S CB 1.973 65.244 63.200 0.117 0.000 1.039 66 S HN 0.110 nan 8.310 nan 0.000 0.548 67 T N 1.109 115.693 114.554 0.049 0.000 2.861 67 T HA 0.612 4.962 4.350 -0.000 0.000 0.287 67 T C -0.981 173.726 174.700 0.011 0.000 1.003 67 T CA -0.647 61.467 62.100 0.023 0.000 0.977 67 T CB 0.144 69.020 68.868 0.014 0.000 0.996 67 T HN 0.421 nan 8.240 nan 0.000 0.448 68 I N 6.377 126.948 120.570 0.002 0.000 2.331 68 I HA 0.348 4.518 4.170 -0.000 0.000 0.292 68 I C -2.089 174.023 176.117 -0.007 0.000 0.998 68 I CA -2.504 58.792 61.300 -0.008 0.000 1.267 68 I CB 1.678 39.669 38.000 -0.016 0.000 1.386 68 I HN 0.441 nan 8.210 nan 0.000 0.476 69 P HA 0.045 nan 4.420 nan 0.000 0.268 69 P C 0.895 178.190 177.300 -0.008 0.000 1.208 69 P CA 0.621 63.717 63.100 -0.007 0.000 0.777 69 P CB 0.630 32.326 31.700 -0.007 0.000 0.875 70 G N 0.608 109.405 108.800 -0.006 0.000 2.196 70 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.268 70 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.268 70 G C 0.003 174.901 174.900 -0.004 0.000 0.975 70 G CA 0.174 45.270 45.100 -0.006 0.000 0.648 70 G HN 0.522 nan 8.290 nan 0.000 0.538 71 V N 1.445 121.357 119.914 -0.005 0.000 2.326 71 V HA 0.372 4.492 4.120 -0.000 0.000 0.281 71 V C 1.478 177.569 176.094 -0.005 0.000 1.015 71 V CA 0.142 62.441 62.300 -0.002 0.000 0.823 71 V CB 1.392 33.213 31.823 -0.003 0.000 1.009 71 V HN 0.394 nan 8.190 nan 0.000 0.436 72 K N 3.481 123.877 120.400 -0.007 0.000 2.015 72 K HA -0.149 4.171 4.320 -0.000 0.000 0.216 72 K C 0.890 177.479 176.600 -0.018 0.000 1.052 72 K CA 1.492 57.769 56.287 -0.015 0.000 0.937 72 K CB 0.209 32.695 32.500 -0.024 0.000 0.719 72 K HN 0.780 nan 8.250 nan 0.000 0.446 73 E N 1.752 121.943 120.200 -0.016 0.000 2.404 73 E HA -0.023 4.327 4.350 -0.000 0.000 0.261 73 E C -0.575 176.021 176.600 -0.008 0.000 1.074 73 E CA 0.047 56.438 56.400 -0.014 0.000 0.917 73 E CB 0.495 30.192 29.700 -0.005 0.000 0.965 73 E HN 0.283 nan 8.360 nan 0.000 0.433 74 D N 0.012 120.405 120.400 -0.012 0.000 2.277 74 D HA 0.110 4.750 4.640 -0.000 0.000 0.250 74 D C 1.060 177.365 176.300 0.009 0.000 1.032 74 D CA -0.629 53.367 54.000 -0.007 0.000 0.947 74 D CB 1.347 42.130 40.800 -0.028 0.000 1.159 74 D HN 0.073 nan 8.370 nan 0.000 0.460 75 V N 2.159 122.088 119.914 0.026 0.000 2.278 75 V HA -0.273 3.847 4.120 -0.000 0.000 0.251 75 V C 2.165 178.291 176.094 0.053 0.000 1.062 75 V CA 1.822 64.150 62.300 0.047 0.000 1.038 75 V CB -0.485 31.383 31.823 0.074 0.000 0.646 75 V HN 0.596 nan 8.190 nan 0.000 0.447 76 V N 0.416 120.355 119.914 0.042 0.000 2.407 76 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 76 V C 2.504 178.606 176.094 0.014 0.000 1.055 76 V CA 2.140 64.458 62.300 0.031 0.000 1.049 76 V CB -0.798 30.994 31.823 -0.050 0.000 0.662 76 V HN 0.751 nan 8.190 nan 0.000 0.455 77 E N 1.201 121.400 120.200 -0.002 0.000 2.107 77 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 77 E C 1.895 178.508 176.600 0.022 0.000 0.982 77 E CA 1.546 57.946 56.400 -0.001 0.000 0.809 77 E CB -0.456 29.235 29.700 -0.016 0.000 0.756 77 E HN 0.581 nan 8.360 nan 0.000 0.459 78 I N 1.550 122.139 120.570 0.033 0.000 2.163 78 I HA -0.180 3.990 4.170 -0.000 0.000 0.240 78 I C 2.676 178.831 176.117 0.063 0.000 1.081 78 I CA 1.492 62.824 61.300 0.052 0.000 1.353 78 I CB -0.808 37.224 38.000 0.053 0.000 1.054 78 I HN 0.208 nan 8.210 nan 0.000 0.407 79 I N -0.540 120.069 120.570 0.064 0.000 2.399 79 I HA -0.265 3.905 4.170 -0.000 0.000 0.254 79 I C 2.391 178.545 176.117 0.061 0.000 1.146 79 I CA 1.535 62.877 61.300 0.071 0.000 1.412 79 I CB -0.429 37.620 38.000 0.082 0.000 1.076 79 I HN 0.141 nan 8.210 nan 0.000 0.432 80 L N 1.539 122.793 121.223 0.052 0.000 2.044 80 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 80 L C 2.268 179.163 176.870 0.041 0.000 1.075 80 L CA 1.676 56.542 54.840 0.042 0.000 0.747 80 L CB -0.935 41.140 42.059 0.028 0.000 0.903 80 L HN 0.226 nan 8.230 nan 0.000 0.435 81 N N -0.666 118.062 118.700 0.047 0.000 2.205 81 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 81 N C 1.849 177.394 175.510 0.059 0.000 1.015 81 N CA 1.108 54.191 53.050 0.056 0.000 0.862 81 N CB -0.304 38.227 38.487 0.073 0.000 0.986 81 N HN 0.269 nan 8.380 nan 0.000 0.429 82 L N 0.738 121.998 121.223 0.062 0.000 2.141 82 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 82 L C 1.972 178.854 176.870 0.021 0.000 1.094 82 L CA 0.951 55.822 54.840 0.051 0.000 0.763 82 L CB -0.135 41.961 42.059 0.061 0.000 0.908 82 L HN 0.122 nan 8.230 nan 0.000 0.437 83 K N -0.286 120.128 120.400 0.024 0.000 2.280 83 K HA -0.225 4.095 4.320 -0.000 0.000 0.202 83 K C 1.851 178.456 176.600 0.009 0.000 1.047 83 K CA 1.056 57.349 56.287 0.010 0.000 0.942 83 K CB 0.002 32.520 32.500 0.029 0.000 0.739 83 K HN 0.130 nan 8.250 nan 0.000 0.457 84 E N 1.393 121.605 120.200 0.021 0.000 2.358 84 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 84 E C 0.125 176.737 176.600 0.020 0.000 1.010 84 E CA 0.142 56.556 56.400 0.023 0.000 0.856 84 E CB -0.057 29.663 29.700 0.033 0.000 0.795 84 E HN 0.043 nan 8.360 nan 0.000 0.504 85 L N 1.383 122.613 121.223 0.012 0.000 2.410 85 L HA 0.237 4.577 4.340 -0.000 0.000 0.273 85 L C -0.649 176.215 176.870 -0.010 0.000 1.144 85 L CA -0.111 54.728 54.840 -0.001 0.000 0.863 85 L CB 1.267 43.309 42.059 -0.027 0.000 1.140 85 L HN -0.067 nan 8.230 nan 0.000 0.463 86 V N 7.554 127.467 119.914 -0.002 0.000 2.350 86 V HA 0.623 4.743 4.120 -0.000 0.000 0.285 86 V C -0.318 175.775 176.094 -0.002 0.000 1.014 86 V CA -0.186 62.115 62.300 0.001 0.000 0.831 86 V CB 1.525 33.355 31.823 0.011 0.000 1.000 86 V HN 0.788 nan 8.190 nan 0.000 0.433 87 V N 4.509 124.425 119.914 0.002 0.000 3.093 87 V HA 0.780 4.900 4.120 -0.000 0.000 0.320 87 V C -0.196 175.888 176.094 -0.016 0.000 1.093 87 V CA -1.056 61.257 62.300 0.022 0.000 1.016 87 V CB 1.987 33.857 31.823 0.079 0.000 1.096 87 V HN 0.853 nan 8.190 nan 0.000 0.452 88 R N 1.173 121.675 120.500 0.003 0.000 2.569 88 R HA 0.485 4.825 4.340 -0.000 0.000 0.293 88 R C -1.801 174.497 176.300 -0.003 0.000 1.186 88 R CA -0.287 55.744 56.100 -0.116 0.000 0.956 88 R CB 1.614 31.871 30.300 -0.072 0.000 1.196 88 R HN 0.794 nan 8.270 nan 0.000 0.444 89 F N 1.760 121.716 119.950 0.010 0.000 2.403 89 F HA 0.375 4.902 4.527 -0.000 0.000 0.326 89 F C 1.208 177.012 175.800 0.008 0.000 1.081 89 F CA -1.357 56.648 58.000 0.007 0.000 1.041 89 F CB 0.476 39.480 39.000 0.006 0.000 1.234 89 F HN 0.315 nan 8.300 nan 0.000 0.503 90 L N 1.461 122.795 121.223 0.185 0.000 2.477 90 L HA 0.317 4.657 4.340 -0.000 0.000 0.220 90 L C -0.551 176.375 176.870 0.094 0.000 1.106 90 L CA 0.649 55.544 54.840 0.091 0.000 0.851 90 L CB -0.654 41.446 42.059 0.068 0.000 0.994 90 L HN 0.888 nan 8.230 nan 0.000 0.462 91 N N -4.085 114.702 118.700 0.146 0.000 2.484 91 N HA 0.416 5.156 4.740 -0.000 0.000 0.269 91 N C -2.491 173.099 175.510 0.134 0.000 1.237 91 N CA -1.713 51.401 53.050 0.107 0.000 0.838 91 N CB 0.553 39.079 38.487 0.064 0.000 1.593 91 N HN -0.409 nan 8.380 nan 0.000 0.485 92 P HA -0.234 nan 4.420 nan 0.000 0.219 92 P C 0.699 178.031 177.300 0.053 0.000 1.153 92 P CA 1.779 64.925 63.100 0.078 0.000 0.865 92 P CB 0.078 31.803 31.700 0.042 0.000 0.788 93 S N -1.109 114.611 115.700 0.035 0.000 2.423 93 S HA -0.146 4.324 4.470 -0.000 0.000 0.238 93 S C 0.789 175.372 174.600 -0.029 0.000 1.028 93 S CA 0.962 59.165 58.200 0.004 0.000 1.000 93 S CB -0.886 62.318 63.200 0.006 0.000 0.797 93 S HN 0.144 nan 8.310 nan 0.000 0.487 94 L N 1.840 123.045 121.223 -0.031 0.000 2.314 94 L HA 0.359 4.699 4.340 -0.000 0.000 0.275 94 L C 0.781 177.491 176.870 -0.267 0.000 1.068 94 L CA -0.284 54.441 54.840 -0.191 0.000 0.894 94 L CB 0.986 42.884 42.059 -0.270 0.000 1.275 94 L HN -0.100 nan 8.230 nan 0.000 0.432 95 Q N 0.053 119.732 119.800 -0.201 0.000 2.287 95 Q HA 0.113 4.453 4.340 -0.000 0.000 0.201 95 Q C 0.793 176.671 176.000 -0.204 0.000 0.946 95 Q CA 0.625 56.352 55.803 -0.127 0.000 0.868 95 Q CB 0.482 29.185 28.738 -0.058 0.000 0.967 95 Q HN 0.509 nan 8.270 nan 0.000 0.516 96 T N 0.795 115.223 114.554 -0.211 0.000 2.930 96 T HA 0.547 4.897 4.350 -0.000 0.000 0.313 96 T C -1.400 173.175 174.700 -0.210 0.000 1.019 96 T CA -0.608 61.385 62.100 -0.177 0.000 1.004 96 T CB 0.469 69.287 68.868 -0.083 0.000 0.987 96 T HN -0.093 nan 8.240 nan 0.000 0.456 97 V N 5.500 125.250 119.914 -0.273 0.000 2.398 97 V HA 0.466 4.586 4.120 -0.000 0.000 0.286 97 V C 0.580 176.605 176.094 -0.114 0.000 1.026 97 V CA -0.714 61.458 62.300 -0.214 0.000 0.868 97 V CB 1.719 33.364 31.823 -0.296 0.000 0.982 97 V HN 0.934 nan 8.190 nan 0.000 0.443 98 T N 6.692 121.208 114.554 -0.063 0.000 2.738 98 T HA 0.489 4.839 4.350 -0.000 0.000 0.298 98 T C -0.291 174.420 174.700 0.018 0.000 0.962 98 T CA -0.296 61.795 62.100 -0.015 0.000 0.972 98 T CB 0.568 69.440 68.868 0.007 0.000 0.928 98 T HN 0.207 nan 8.240 nan 0.000 0.474 99 L N 4.503 125.732 121.223 0.011 0.000 2.326 99 L HA 0.508 4.848 4.340 -0.000 0.000 0.278 99 L C -0.193 176.891 176.870 0.358 0.000 1.092 99 L CA -0.110 54.775 54.840 0.074 0.000 0.810 99 L CB 0.648 42.541 42.059 -0.276 0.000 1.153 99 L HN 0.521 nan 8.230 nan 0.000 0.439 100 L N 4.732 126.217 121.223 0.437 0.000 2.346 100 L HA 0.713 5.053 4.340 -0.000 0.000 0.274 100 L C -0.698 176.250 176.870 0.129 0.000 1.007 100 L CA -0.540 54.485 54.840 0.309 0.000 0.818 100 L CB 1.918 44.065 42.059 0.147 0.000 1.284 100 L HN 0.392 nan 8.230 nan 0.000 0.424 101 L N 3.081 124.183 121.223 -0.202 0.000 2.526 101 L HA 0.521 4.861 4.340 -0.000 0.000 0.263 101 L C -1.470 175.222 176.870 -0.297 0.000 0.943 101 L CA -0.468 54.060 54.840 -0.520 0.000 0.859 101 L CB 2.445 43.605 42.059 -1.499 0.000 1.313 101 L HN 0.728 nan 8.230 nan 0.000 0.406 102 K N 4.035 124.311 120.400 -0.207 0.000 2.565 102 K HA 0.830 5.150 4.320 -0.000 0.000 0.249 102 K C -1.894 174.638 176.600 -0.115 0.000 0.958 102 K CA -0.323 55.887 56.287 -0.129 0.000 0.806 102 K CB 2.150 34.607 32.500 -0.072 0.000 1.194 102 K HN 0.655 nan 8.250 nan 0.000 0.434 103 A N 3.767 126.526 122.820 -0.102 0.000 2.449 103 A HA 0.654 4.974 4.320 -0.000 0.000 0.302 103 A C -1.516 176.035 177.584 -0.054 0.000 1.048 103 A CA -0.710 51.281 52.037 -0.078 0.000 0.708 103 A CB 1.652 20.598 19.000 -0.089 0.000 1.274 103 A HN 0.753 nan 8.150 nan 0.000 0.410 104 E N 0.009 120.185 120.200 -0.040 0.000 2.320 104 E HA 0.706 5.056 4.350 -0.000 0.000 0.264 104 E C 0.571 177.158 176.600 -0.021 0.000 0.923 104 E CA 0.528 56.911 56.400 -0.029 0.000 0.796 104 E CB 1.806 31.491 29.700 -0.024 0.000 1.262 104 E HN 1.859 nan 8.360 nan 0.000 0.428 105 G N 1.471 110.261 108.800 -0.016 0.000 2.641 105 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 105 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 105 G C -1.939 172.957 174.900 -0.007 0.000 1.315 105 G CA -0.541 44.553 45.100 -0.011 0.000 0.907 105 G HN 0.545 nan 8.290 nan 0.000 0.572 106 P HA 0.107 nan 4.420 nan 0.000 0.314 106 P C 0.243 177.544 177.300 0.003 0.000 1.521 106 P CA 1.469 64.570 63.100 0.001 0.000 0.754 106 P CB -0.651 31.049 31.700 0.001 0.000 1.692 107 K N -1.058 119.341 120.400 -0.000 0.000 2.281 107 K HA 0.399 4.719 4.320 -0.000 0.000 0.242 107 K C -0.451 176.154 176.600 0.008 0.000 0.971 107 K CA -0.954 55.332 56.287 -0.002 0.000 0.834 107 K CB 1.739 34.229 32.500 -0.016 0.000 1.181 107 K HN -0.222 nan 8.250 nan 0.000 0.435 108 E N 1.978 122.181 120.200 0.005 0.000 2.227 108 E HA 0.162 4.512 4.350 -0.000 0.000 0.282 108 E C -0.551 176.013 176.600 -0.060 0.000 1.015 108 E CA -0.750 55.658 56.400 0.013 0.000 0.823 108 E CB 1.634 31.331 29.700 -0.006 0.000 1.081 108 E HN 0.378 nan 8.360 nan 0.000 0.396 109 V N 4.121 124.010 119.914 -0.043 0.000 2.334 109 V HA 0.198 4.318 4.120 -0.000 0.000 0.267 109 V C 0.521 176.549 176.094 -0.109 0.000 1.040 109 V CA -0.385 61.872 62.300 -0.072 0.000 0.866 109 V CB 0.388 32.183 31.823 -0.047 0.000 1.019 109 V HN 0.448 nan 8.190 nan 0.000 0.468 110 K N 2.623 122.951 120.400 -0.120 0.000 2.245 110 K HA 0.702 5.022 4.320 -0.000 0.000 0.234 110 K C 1.283 177.909 176.600 0.042 0.000 1.021 110 K CA -0.241 55.992 56.287 -0.091 0.000 0.898 110 K CB 1.612 34.036 32.500 -0.126 0.000 1.163 110 K HN 0.547 nan 8.250 nan 0.000 0.459 111 A N 1.222 124.106 122.820 0.106 0.000 2.067 111 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 111 A C 1.791 179.516 177.584 0.236 0.000 1.158 111 A CA 1.180 53.362 52.037 0.241 0.000 0.661 111 A CB -0.460 18.630 19.000 0.150 0.000 0.801 111 A HN 0.707 nan 8.150 nan 0.000 0.452 112 R N 0.256 120.825 120.500 0.115 0.000 2.237 112 R HA -0.106 4.234 4.340 -0.000 0.000 0.219 112 R C 0.083 176.438 176.300 0.092 0.000 1.080 112 R CA 1.686 57.842 56.100 0.094 0.000 0.995 112 R CB -0.900 29.427 30.300 0.044 0.000 0.875 112 R HN 0.347 nan 8.270 nan 0.000 0.462 113 D N 0.507 120.943 120.400 0.061 0.000 2.348 113 D HA 0.007 4.647 4.640 -0.000 0.000 0.216 113 D C -0.135 176.135 176.300 -0.050 0.000 0.970 113 D CA 0.501 54.486 54.000 -0.026 0.000 0.889 113 D CB -0.210 40.524 40.800 -0.110 0.000 0.912 113 D HN 0.106 nan 8.370 nan 0.000 0.524 114 F N 0.973 120.928 119.950 0.007 0.000 2.529 114 F HA 0.110 4.637 4.527 -0.000 0.000 0.365 114 F C 0.528 176.336 175.800 0.014 0.000 1.102 114 F CA -1.199 56.809 58.000 0.014 0.000 1.271 114 F CB 0.398 39.410 39.000 0.021 0.000 1.120 114 F HN -0.178 nan 8.300 nan 0.000 0.579 115 L N 3.943 125.272 121.223 0.177 0.000 2.534 115 L HA 0.317 4.657 4.340 -0.000 0.000 0.271 115 L C -2.551 174.397 176.870 0.130 0.000 1.178 115 L CA -1.759 53.150 54.840 0.115 0.000 0.907 115 L CB -1.095 41.011 42.059 0.080 0.000 1.164 115 L HN 0.289 nan 8.230 nan 0.000 0.482 116 P HA 0.142 nan 4.420 nan 0.000 0.265 116 P C -0.770 176.568 177.300 0.062 0.000 1.187 116 P CA -0.040 63.106 63.100 0.076 0.000 0.766 116 P CB 0.803 32.537 31.700 0.057 0.000 0.820 117 V N 2.586 122.533 119.914 0.055 0.000 2.555 117 V HA 0.394 4.514 4.120 -0.000 0.000 0.302 117 V C 1.274 177.389 176.094 0.035 0.000 1.038 117 V CA -0.227 62.096 62.300 0.038 0.000 0.887 117 V CB 1.052 32.891 31.823 0.027 0.000 0.991 117 V HN 0.696 nan 8.190 nan 0.000 0.434 118 A N 3.138 125.974 122.820 0.027 0.000 1.873 118 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 118 A C 1.505 179.110 177.584 0.035 0.000 1.269 118 A CA 2.855 54.908 52.037 0.027 0.000 0.671 118 A CB -0.699 18.312 19.000 0.019 0.000 0.842 118 A HN 0.932 nan 8.150 nan 0.000 0.460 119 D N -1.840 118.583 120.400 0.038 0.000 2.339 119 D HA 0.289 4.929 4.640 -0.000 0.000 0.217 119 D C -0.235 176.123 176.300 0.098 0.000 1.050 119 D CA 0.093 54.128 54.000 0.060 0.000 0.856 119 D CB 0.370 41.204 40.800 0.057 0.000 0.922 119 D HN 0.199 nan 8.370 nan 0.000 0.518 120 V N 0.937 120.904 119.914 0.088 0.000 2.547 120 V HA 0.367 4.487 4.120 -0.000 0.000 0.299 120 V C -0.024 176.124 176.094 0.090 0.000 1.040 120 V CA -0.901 61.476 62.300 0.128 0.000 0.913 120 V CB 2.043 33.929 31.823 0.105 0.000 0.992 120 V HN 0.010 nan 8.190 nan 0.000 0.449 121 E N 3.226 123.481 120.200 0.092 0.000 2.293 121 E HA 0.574 4.924 4.350 -0.000 0.000 0.270 121 E C -1.954 174.673 176.600 0.046 0.000 0.879 121 E CA -0.854 55.581 56.400 0.058 0.000 0.756 121 E CB 2.240 31.967 29.700 0.045 0.000 1.208 121 E HN 0.513 nan 8.360 nan 0.000 0.428 122 I N 4.738 125.329 120.570 0.035 0.000 2.328 122 I HA 0.151 4.321 4.170 -0.000 0.000 0.287 122 I C 1.190 177.322 176.117 0.024 0.000 1.012 122 I CA -0.269 61.045 61.300 0.022 0.000 1.195 122 I CB 1.250 39.263 38.000 0.021 0.000 1.350 122 I HN 0.625 nan 8.210 nan 0.000 0.464 123 M N 2.595 122.206 119.600 0.018 0.000 2.506 123 M HA 0.079 4.559 4.480 -0.000 0.000 0.260 123 M C 0.462 176.776 176.300 0.023 0.000 1.104 123 M CA 0.781 56.093 55.300 0.019 0.000 1.112 123 M CB -0.552 32.057 32.600 0.014 0.000 1.401 123 M HN 0.484 nan 8.290 nan 0.000 0.473 124 N N 0.923 119.637 118.700 0.024 0.000 3.025 124 N HA 0.188 4.928 4.740 -0.000 0.000 0.315 124 N C -2.038 173.495 175.510 0.038 0.000 1.511 124 N CA -1.697 51.370 53.050 0.029 0.000 1.097 124 N CB 0.530 39.033 38.487 0.026 0.000 1.395 124 N HN -0.037 nan 8.380 nan 0.000 0.511 125 P HA -0.050 nan 4.420 nan 0.000 0.213 125 P C 0.404 177.723 177.300 0.032 0.000 1.170 125 P CA 1.129 64.255 63.100 0.043 0.000 0.893 125 P CB 0.312 32.033 31.700 0.036 0.000 0.784 126 D N -0.648 119.765 120.400 0.021 0.000 2.392 126 D HA -0.038 4.602 4.640 -0.000 0.000 0.228 126 D C 0.930 177.234 176.300 0.007 0.000 1.003 126 D CA 0.192 54.194 54.000 0.003 0.000 0.917 126 D CB -0.592 40.215 40.800 0.011 0.000 0.890 126 D HN 0.118 nan 8.370 nan 0.000 0.532 127 L N 1.879 123.122 121.223 0.034 0.000 2.529 127 L HA -0.043 4.297 4.340 -0.000 0.000 0.287 127 L C 0.081 176.988 176.870 0.061 0.000 1.241 127 L CA 0.287 55.163 54.840 0.061 0.000 0.857 127 L CB 0.291 42.391 42.059 0.067 0.000 1.113 127 L HN 0.001 nan 8.230 nan 0.000 0.504 128 H N 5.772 124.866 119.070 0.041 0.000 2.652 128 H HA 0.247 4.803 4.556 -0.000 0.000 0.298 128 H C 0.600 175.955 175.328 0.044 0.000 1.076 128 H CA -0.384 55.686 56.048 0.038 0.000 1.360 128 H CB 1.068 30.845 29.762 0.024 0.000 1.421 128 H HN 0.602 nan 8.280 nan 0.000 0.464 129 I N 2.218 122.925 120.570 0.228 0.000 2.512 129 I HA 0.187 4.357 4.170 -0.000 0.000 0.247 129 I C 1.107 177.348 176.117 0.207 0.000 1.094 129 I CA 0.561 61.973 61.300 0.187 0.000 1.427 129 I CB -0.723 37.356 38.000 0.133 0.000 1.149 129 I HN 0.473 nan 8.210 nan 0.000 0.438 130 A N 0.397 123.373 122.820 0.260 0.000 2.586 130 A HA 0.615 4.935 4.320 -0.000 0.000 0.290 130 A C -0.729 176.989 177.584 0.223 0.000 1.086 130 A CA -0.264 51.879 52.037 0.176 0.000 0.665 130 A CB 0.886 19.932 19.000 0.078 0.000 1.279 130 A HN 0.185 nan 8.150 nan 0.000 0.423 131 T N -0.390 114.231 114.554 0.112 0.000 2.842 131 T HA 0.576 4.926 4.350 -0.000 0.000 0.308 131 T C -0.845 173.881 174.700 0.043 0.000 1.041 131 T CA -0.353 61.804 62.100 0.096 0.000 0.964 131 T CB 0.636 69.524 68.868 0.034 0.000 0.972 131 T HN 0.700 nan 8.240 nan 0.000 0.460 132 L N 2.949 124.195 121.223 0.038 0.000 2.275 132 L HA 0.538 4.878 4.340 -0.000 0.000 0.288 132 L C 1.041 177.917 176.870 0.011 0.000 1.046 132 L CA -0.226 54.623 54.840 0.014 0.000 0.805 132 L CB 1.371 43.432 42.059 0.004 0.000 1.193 132 L HN 0.811 nan 8.230 nan 0.000 0.426 133 E N 3.274 123.477 120.200 0.004 0.000 2.025 133 E HA 0.132 4.482 4.350 -0.000 0.000 0.198 133 E C -0.569 176.031 176.600 -0.000 0.000 0.955 133 E CA 1.071 57.472 56.400 0.002 0.000 0.862 133 E CB 0.356 30.056 29.700 -0.001 0.000 0.837 133 E HN 0.576 nan 8.360 nan 0.000 0.488 134 E N -1.722 118.477 120.200 -0.003 0.000 2.366 134 E HA 0.396 4.746 4.350 -0.000 0.000 0.278 134 E C -0.205 176.392 176.600 -0.006 0.000 0.923 134 E CA -0.294 56.104 56.400 -0.004 0.000 0.761 134 E CB 1.516 31.214 29.700 -0.003 0.000 1.231 134 E HN 0.576 nan 8.360 nan 0.000 0.443 135 G N 1.600 110.396 108.800 -0.007 0.000 2.321 135 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.287 135 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.287 135 G C 0.500 175.394 174.900 -0.011 0.000 1.018 135 G CA 0.426 45.521 45.100 -0.008 0.000 0.855 135 G HN 0.622 nan 8.290 nan 0.000 0.507 136 G N -0.207 108.586 108.800 -0.011 0.000 2.393 136 G HA2 0.549 4.509 3.960 -0.000 0.000 0.311 136 G HA3 0.549 4.509 3.960 -0.000 0.000 0.311 136 G C 0.165 175.054 174.900 -0.020 0.000 1.067 136 G CA -0.715 44.377 45.100 -0.013 0.000 1.000 136 G HN 0.449 nan 8.290 nan 0.000 0.422 137 R N 2.541 123.027 120.500 -0.023 0.000 2.275 137 R HA 0.351 4.691 4.340 -0.000 0.000 0.326 137 R C -0.580 175.697 176.300 -0.039 0.000 0.973 137 R CA -0.569 55.514 56.100 -0.030 0.000 0.854 137 R CB 1.553 31.837 30.300 -0.027 0.000 1.156 137 R HN 0.578 nan 8.270 nan 0.000 0.487 138 L N 1.332 122.527 121.223 -0.046 0.000 2.372 138 L HA 0.616 4.956 4.340 -0.000 0.000 0.273 138 L C -1.299 175.529 176.870 -0.070 0.000 0.989 138 L CA -0.767 54.039 54.840 -0.057 0.000 0.841 138 L CB 1.810 43.839 42.059 -0.050 0.000 1.225 138 L HN 0.343 nan 8.230 nan 0.000 0.414 139 N N 6.677 125.335 118.700 -0.070 0.000 2.531 139 N HA 0.578 5.318 4.740 -0.000 0.000 0.268 139 N C -1.101 174.380 175.510 -0.048 0.000 1.023 139 N CA -0.358 52.656 53.050 -0.059 0.000 0.896 139 N CB 1.721 40.186 38.487 -0.037 0.000 1.233 139 N HN 0.845 nan 8.380 nan 0.000 0.512 140 M N 1.116 120.700 119.600 -0.027 0.000 2.658 140 M HA 0.617 5.097 4.480 -0.000 0.000 0.295 140 M C -1.383 175.002 176.300 0.142 0.000 1.248 140 M CA -0.557 54.770 55.300 0.046 0.000 0.843 140 M CB 1.219 33.847 32.600 0.047 0.000 1.749 140 M HN 0.306 nan 8.290 nan 0.000 0.464 141 E N 1.819 122.151 120.200 0.221 0.000 2.235 141 E HA 0.576 4.926 4.350 -0.000 0.000 0.252 141 E C -0.732 176.003 176.600 0.225 0.000 0.886 141 E CA -1.088 55.455 56.400 0.239 0.000 0.767 141 E CB 1.680 31.505 29.700 0.208 0.000 1.205 141 E HN 0.630 nan 8.360 nan 0.000 0.421 142 V N 0.970 121.028 119.914 0.240 0.000 2.333 142 V HA 0.472 4.592 4.120 -0.000 0.000 0.274 142 V C 0.261 176.381 176.094 0.043 0.000 1.028 142 V CA -0.926 61.456 62.300 0.137 0.000 0.851 142 V CB 1.104 33.005 31.823 0.130 0.000 1.000 142 V HN 0.711 nan 8.190 nan 0.000 0.456 143 R N 3.537 124.059 120.500 0.037 0.000 2.679 143 R HA 0.687 5.027 4.340 -0.000 0.000 0.269 143 R C -1.062 175.223 176.300 -0.024 0.000 1.076 143 R CA -0.186 55.914 56.100 0.001 0.000 1.160 143 R CB 1.316 31.621 30.300 0.008 0.000 1.054 143 R HN 0.729 nan 8.270 nan 0.000 0.507 144 V N 2.433 122.330 119.914 -0.028 0.000 2.851 144 V HA 0.334 4.454 4.120 -0.000 0.000 0.307 144 V C -1.274 174.856 176.094 0.060 0.000 1.129 144 V CA -0.748 61.561 62.300 0.015 0.000 0.932 144 V CB 2.355 34.194 31.823 0.027 0.000 1.024 144 V HN 0.918 nan 8.190 nan 0.000 0.426 145 D N 1.197 121.738 120.400 0.234 0.000 2.610 145 D HA 0.706 5.346 4.640 -0.000 0.000 0.271 145 D C -0.879 175.837 176.300 0.693 0.000 1.174 145 D CA -0.897 53.311 54.000 0.346 0.000 0.949 145 D CB 1.739 42.722 40.800 0.306 0.000 1.430 145 D HN 0.639 nan 8.370 nan 0.000 0.467 146 R N 0.031 120.792 120.500 0.435 0.000 2.310 146 R HA 0.837 5.177 4.340 -0.000 0.000 0.324 146 R C -0.086 175.958 176.300 -0.427 0.000 0.955 146 R CA -0.902 55.332 56.100 0.223 0.000 0.830 146 R CB 1.653 32.163 30.300 0.351 0.000 1.154 146 R HN 0.429 nan 8.270 nan 0.000 0.458 147 G N 1.031 109.108 108.800 -1.205 0.000 2.815 147 G HA2 0.596 4.556 3.960 -0.000 0.000 0.305 147 G HA3 0.596 4.556 3.960 -0.000 0.000 0.305 147 G C -1.278 173.090 174.900 -0.886 0.000 1.277 147 G CA -0.364 43.787 45.100 -1.582 0.000 0.795 147 G HN 0.658 nan 8.290 nan 0.000 0.528 148 V N -2.710 116.890 119.914 -0.523 0.000 2.760 148 V HA 0.910 5.030 4.120 -0.000 0.000 0.309 148 V C 0.717 176.883 176.094 0.120 0.000 1.077 148 V CA 0.505 62.757 62.300 -0.080 0.000 0.910 148 V CB 0.815 32.599 31.823 -0.064 0.000 1.008 148 V HN 2.759 nan 8.190 nan 0.000 0.424 149 G N 2.737 111.663 108.800 0.210 0.000 2.562 149 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.250 149 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.250 149 G C -0.965 174.146 174.900 0.351 0.000 1.269 149 G CA 0.578 45.823 45.100 0.242 0.000 0.919 149 G HN 2.195 nan 8.290 nan 0.000 0.574 150 Y N -0.045 120.352 120.300 0.161 0.000 2.335 150 Y HA 0.615 5.165 4.550 -0.000 0.000 0.338 150 Y C -0.074 175.918 175.900 0.153 0.000 0.977 150 Y CA -0.852 57.329 58.100 0.135 0.000 1.114 150 Y CB 1.915 40.425 38.460 0.083 0.000 1.182 150 Y HN 0.633 nan 8.280 nan 0.000 0.463 151 V N 8.886 128.502 119.914 -0.497 0.000 2.380 151 V HA 0.349 4.469 4.120 -0.000 0.000 0.286 151 V C -2.402 173.365 176.094 -0.545 0.000 1.015 151 V CA -2.150 59.953 62.300 -0.329 0.000 0.834 151 V CB 1.356 33.205 31.823 0.043 0.000 1.009 151 V HN 0.729 nan 8.190 nan 0.000 0.428 152 P HA 0.055 nan 4.420 nan 0.000 0.265 152 P C 0.900 178.113 177.300 -0.145 0.000 1.187 152 P CA 0.270 63.200 63.100 -0.284 0.000 0.766 152 P CB 0.878 32.540 31.700 -0.063 0.000 0.820 153 A N 3.321 126.075 122.820 -0.109 0.000 2.032 153 A HA -0.259 4.061 4.320 -0.000 0.000 0.221 153 A C 2.071 179.379 177.584 -0.459 0.000 1.165 153 A CA 1.792 53.675 52.037 -0.256 0.000 0.645 153 A CB -1.032 17.931 19.000 -0.061 0.000 0.807 153 A HN 0.631 nan 8.150 nan 0.000 0.453 154 E N -0.328 119.741 120.200 -0.217 0.000 2.072 154 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 154 E C 1.966 178.465 176.600 -0.168 0.000 0.982 154 E CA 1.027 57.330 56.400 -0.162 0.000 0.803 154 E CB -0.012 29.647 29.700 -0.068 0.000 0.755 154 E HN 0.510 nan 8.360 nan 0.000 0.453 155 K N -0.165 120.155 120.400 -0.132 0.000 2.032 155 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 155 K C 2.229 178.809 176.600 -0.032 0.000 1.048 155 K CA 1.979 58.234 56.287 -0.054 0.000 0.927 155 K CB -0.388 32.110 32.500 -0.003 0.000 0.712 155 K HN 0.472 nan 8.250 nan 0.000 0.441 156 H N -1.384 117.680 119.070 -0.011 0.000 2.370 156 H HA 0.183 4.739 4.556 -0.000 0.000 0.304 156 H C 0.850 176.182 175.328 0.006 0.000 1.055 156 H CA 0.600 56.651 56.048 0.006 0.000 1.373 156 H CB -0.618 29.157 29.762 0.022 0.000 1.423 156 H HN 0.222 nan 8.280 nan 0.000 0.533 157 G N 2.425 110.971 108.800 -0.422 0.000 2.354 157 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.278 157 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.278 157 G C -0.337 174.611 174.900 0.080 0.000 0.953 157 G CA 0.263 45.271 45.100 -0.152 0.000 1.346 157 G HN 0.379 nan 8.290 nan 0.000 0.467 158 I N 1.740 122.460 120.570 0.250 0.000 2.575 158 I HA 0.261 4.431 4.170 -0.000 0.000 0.285 158 I C 0.838 177.011 176.117 0.092 0.000 1.085 158 I CA -0.001 61.417 61.300 0.197 0.000 1.403 158 I CB 1.338 39.465 38.000 0.212 0.000 1.409 158 I HN 0.519 nan 8.210 nan 0.000 0.557 159 K N 5.074 125.506 120.400 0.053 0.000 2.842 159 K HA 0.299 4.619 4.320 -0.000 0.000 0.176 159 K C -0.434 176.160 176.600 -0.010 0.000 1.080 159 K CA -0.511 55.788 56.287 0.019 0.000 0.954 159 K CB 0.714 33.220 32.500 0.011 0.000 1.203 159 K HN 0.348 nan 8.250 nan 0.000 0.611 160 D N 1.019 121.406 120.400 -0.022 0.000 2.106 160 D HA -0.075 4.565 4.640 -0.000 0.000 0.203 160 D C 0.192 176.415 176.300 -0.128 0.000 0.977 160 D CA 0.886 54.849 54.000 -0.062 0.000 0.844 160 D CB 0.201 40.965 40.800 -0.059 0.000 1.002 160 D HN 0.252 nan 8.370 nan 0.000 0.461 161 R N 0.209 120.593 120.500 -0.193 0.000 2.599 161 R HA 0.332 4.672 4.340 -0.000 0.000 0.295 161 R C 0.834 177.041 176.300 -0.154 0.000 0.963 161 R CA -0.489 55.420 56.100 -0.319 0.000 0.883 161 R CB 1.701 31.471 30.300 -0.884 0.000 1.171 161 R HN -0.026 nan 8.270 nan 0.000 0.450 162 I N 2.657 123.171 120.570 -0.094 0.000 2.315 162 I HA -0.314 3.855 4.170 -0.000 0.000 0.251 162 I C -0.006 176.141 176.117 0.051 0.000 1.125 162 I CA 1.895 63.188 61.300 -0.012 0.000 1.392 162 I CB 0.195 38.191 38.000 -0.007 0.000 1.065 162 I HN 0.727 nan 8.210 nan 0.000 0.424 163 N N 1.304 120.086 118.700 0.137 0.000 2.336 163 N HA 0.236 4.976 4.740 -0.000 0.000 0.189 163 N C 0.307 175.989 175.510 0.287 0.000 1.113 163 N CA 0.380 53.560 53.050 0.216 0.000 0.858 163 N CB 0.210 38.883 38.487 0.309 0.000 0.970 163 N HN 0.375 nan 8.380 nan 0.000 0.471 164 A N 1.120 124.127 122.820 0.310 0.000 2.346 164 A HA 0.544 4.864 4.320 -0.000 0.000 0.252 164 A C 0.136 177.813 177.584 0.155 0.000 1.089 164 A CA -0.391 51.828 52.037 0.304 0.000 0.797 164 A CB 0.047 19.173 19.000 0.210 0.000 1.047 164 A HN 0.349 nan 8.150 nan 0.000 0.494 165 I N -1.773 118.881 120.570 0.140 0.000 2.499 165 I HA 0.556 4.726 4.170 -0.000 0.000 0.288 165 I C -2.989 173.194 176.117 0.110 0.000 1.048 165 I CA -2.564 58.798 61.300 0.104 0.000 1.062 165 I CB 2.163 40.222 38.000 0.097 0.000 1.238 165 I HN 0.223 nan 8.210 nan 0.000 0.426 166 P HA 0.302 nan 4.420 nan 0.000 0.272 166 P C -0.758 176.625 177.300 0.139 0.000 1.230 166 P CA -0.240 62.954 63.100 0.156 0.000 0.788 166 P CB 1.161 32.886 31.700 0.043 0.000 0.949 167 V N -0.261 119.773 119.914 0.200 0.000 3.001 167 V HA 0.385 4.505 4.120 -0.000 0.000 0.314 167 V C -0.201 175.991 176.094 0.163 0.000 1.099 167 V CA -0.983 61.397 62.300 0.134 0.000 0.989 167 V CB 1.859 33.729 31.823 0.080 0.000 1.040 167 V HN 0.384 nan 8.190 nan 0.000 0.434 168 D N 1.863 122.321 120.400 0.096 0.000 2.414 168 D HA 0.389 5.029 4.640 -0.000 0.000 0.242 168 D C 0.128 176.386 176.300 -0.071 0.000 1.129 168 D CA 0.302 54.321 54.000 0.032 0.000 0.885 168 D CB 1.753 42.657 40.800 0.174 0.000 1.198 168 D HN 0.874 nan 8.370 nan 0.000 0.437 169 A N 1.906 124.569 122.820 -0.262 0.000 2.316 169 A HA 0.347 4.667 4.320 -0.000 0.000 0.311 169 A C 0.348 177.794 177.584 -0.231 0.000 1.339 169 A CA -0.749 51.026 52.037 -0.437 0.000 0.960 169 A CB 0.092 18.789 19.000 -0.504 0.000 1.152 169 A HN 0.384 nan 8.150 nan 0.000 0.547 170 V N 0.675 120.472 119.914 -0.194 0.000 2.169 170 V HA 0.342 4.462 4.120 -0.000 0.000 0.271 170 V C -0.079 175.985 176.094 -0.050 0.000 1.372 170 V CA -0.179 62.132 62.300 0.019 0.000 1.348 170 V CB -1.242 30.608 31.823 0.045 0.000 1.379 170 V HN 0.612 nan 8.190 nan 0.000 0.491 171 F N 1.307 121.314 119.950 0.094 0.000 2.754 171 F HA 0.289 4.816 4.527 -0.000 0.000 0.303 171 F C 1.402 177.233 175.800 0.052 0.000 1.196 171 F CA 0.384 58.417 58.000 0.055 0.000 1.416 171 F CB -0.129 38.896 39.000 0.041 0.000 1.092 171 F HN 0.501 nan 8.300 nan 0.000 0.541 172 S N -0.141 115.693 115.700 0.224 0.000 2.498 172 S HA 0.364 4.834 4.470 -0.000 0.000 0.317 172 S C -1.806 172.867 174.600 0.122 0.000 1.090 172 S CA -1.442 56.861 58.200 0.172 0.000 1.089 172 S CB 1.325 64.622 63.200 0.161 0.000 0.997 172 S HN -0.162 nan 8.310 nan 0.000 0.470 173 P HA 0.037 nan 4.420 nan 0.000 0.233 173 P C -0.388 176.972 177.300 0.100 0.000 1.167 173 P CA 0.436 63.586 63.100 0.082 0.000 0.770 173 P CB 0.140 31.875 31.700 0.057 0.000 0.837 174 V N 1.075 121.057 119.914 0.114 0.000 2.530 174 V HA 0.111 4.231 4.120 -0.000 0.000 0.282 174 V C 1.588 177.762 176.094 0.134 0.000 1.048 174 V CA 0.016 62.399 62.300 0.139 0.000 0.997 174 V CB 1.310 33.216 31.823 0.139 0.000 0.987 174 V HN 0.025 nan 8.190 nan 0.000 0.477 175 R N 3.347 123.945 120.500 0.163 0.000 2.062 175 R HA 0.223 4.563 4.340 -0.000 0.000 0.218 175 R C 0.695 177.045 176.300 0.084 0.000 1.161 175 R CA 0.689 56.855 56.100 0.110 0.000 0.994 175 R CB 0.072 30.441 30.300 0.115 0.000 0.888 175 R HN 0.860 nan 8.270 nan 0.000 0.442 176 R N -0.403 120.195 120.500 0.162 0.000 2.707 176 R HA 0.526 4.865 4.340 -0.000 0.000 0.272 176 R C -1.033 175.444 176.300 0.295 0.000 1.011 176 R CA -0.810 55.362 56.100 0.119 0.000 0.893 176 R CB 1.657 31.900 30.300 -0.095 0.000 1.233 176 R HN -0.125 nan 8.270 nan 0.000 0.464 177 V N -1.023 119.029 119.914 0.230 0.000 2.815 177 V HA 1.017 5.137 4.120 -0.000 0.000 0.314 177 V C -0.396 175.854 176.094 0.260 0.000 1.064 177 V CA -0.665 61.813 62.300 0.298 0.000 0.952 177 V CB 1.495 33.470 31.823 0.253 0.000 1.020 177 V HN 1.119 nan 8.190 nan 0.000 0.439 178 A N 3.277 126.290 122.820 0.321 0.000 2.513 178 A HA 0.894 5.214 4.320 -0.000 0.000 0.296 178 A C -1.261 176.481 177.584 0.262 0.000 1.052 178 A CA -0.493 51.664 52.037 0.200 0.000 0.714 178 A CB 1.552 20.695 19.000 0.238 0.000 1.279 178 A HN 1.910 nan 8.150 nan 0.000 0.397 179 F N -0.185 119.851 119.950 0.143 0.000 2.578 179 F HA 0.831 5.358 4.527 -0.000 0.000 0.311 179 F C -0.639 175.222 175.800 0.102 0.000 1.094 179 F CA -0.735 57.342 58.000 0.128 0.000 0.923 179 F CB 1.515 40.586 39.000 0.118 0.000 1.230 179 F HN 0.540 nan 8.300 nan 0.000 0.450 180 Q N 2.063 122.043 119.800 0.301 0.000 2.365 180 Q HA 0.718 5.058 4.340 -0.000 0.000 0.269 180 Q C -1.439 174.714 176.000 0.254 0.000 1.061 180 Q CA -1.342 54.581 55.803 0.200 0.000 0.816 180 Q CB 3.333 32.141 28.738 0.116 0.000 1.325 180 Q HN 0.694 nan 8.270 nan 0.000 0.446 181 V N 1.756 121.800 119.914 0.216 0.000 2.266 181 V HA 0.197 4.317 4.120 -0.000 0.000 0.266 181 V C -0.460 175.706 176.094 0.119 0.000 1.036 181 V CA -0.771 61.636 62.300 0.179 0.000 0.828 181 V CB 0.277 32.218 31.823 0.197 0.000 1.081 181 V HN 0.752 nan 8.190 nan 0.000 0.449 182 E N 1.056 121.314 120.200 0.096 0.000 2.283 182 E HA 0.527 4.877 4.350 -0.000 0.000 0.271 182 E C -0.920 175.716 176.600 0.060 0.000 1.031 182 E CA -0.895 55.547 56.400 0.070 0.000 0.868 182 E CB 1.049 30.784 29.700 0.057 0.000 1.094 182 E HN 0.394 nan 8.360 nan 0.000 0.401 183 D N 1.040 121.469 120.400 0.048 0.000 2.399 183 D HA 0.167 4.807 4.640 -0.000 0.000 0.241 183 D C -0.548 175.772 176.300 0.034 0.000 1.133 183 D CA 0.363 54.387 54.000 0.039 0.000 0.890 183 D CB 1.282 42.101 40.800 0.032 0.000 1.201 183 D HN 0.448 nan 8.370 nan 0.000 0.432 184 T N 0.921 115.493 114.554 0.029 0.000 2.893 184 T HA 0.391 4.740 4.350 -0.000 0.000 0.293 184 T C -0.890 173.820 174.700 0.017 0.000 1.027 184 T CA -0.906 61.208 62.100 0.024 0.000 0.988 184 T CB 1.014 69.898 68.868 0.027 0.000 1.043 184 T HN 0.246 nan 8.240 nan 0.000 0.461 185 R N 4.572 125.080 120.500 0.013 0.000 2.246 185 R HA 0.491 4.831 4.340 -0.000 0.000 0.332 185 R C -1.086 175.218 176.300 0.007 0.000 0.974 185 R CA -0.614 55.492 56.100 0.009 0.000 0.837 185 R CB 0.666 30.971 30.300 0.008 0.000 1.145 185 R HN 0.662 nan 8.270 nan 0.000 0.467 186 L N 6.117 127.343 121.223 0.004 0.000 2.295 186 L HA 0.358 4.698 4.340 -0.000 0.000 0.281 186 L C 0.953 177.823 176.870 -0.000 0.000 1.018 186 L CA 0.238 55.080 54.840 0.002 0.000 0.841 186 L CB 1.169 43.229 42.059 0.001 0.000 1.218 186 L HN 0.949 nan 8.230 nan 0.000 0.424 187 G N 3.448 112.248 108.800 0.000 0.000 2.740 187 G HA2 -0.515 3.445 3.960 -0.000 0.000 0.365 187 G HA3 -0.515 3.445 3.960 -0.000 0.000 0.365 187 G C 0.747 175.646 174.900 -0.001 0.000 1.135 187 G CA 1.330 46.430 45.100 -0.000 0.000 0.948 187 G HN 0.703 nan 8.290 nan 0.000 0.629 188 Q N 1.244 121.042 119.800 -0.003 0.000 1.917 188 Q HA -0.016 4.324 4.340 -0.000 0.000 0.205 188 Q C 1.897 177.895 176.000 -0.004 0.000 0.988 188 Q CA 2.307 58.108 55.803 -0.004 0.000 0.851 188 Q CB -0.207 28.528 28.738 -0.006 0.000 0.916 188 Q HN 0.836 nan 8.270 nan 0.000 0.424 189 R N -0.326 120.171 120.500 -0.006 0.000 2.428 189 R HA 0.320 4.660 4.340 -0.000 0.000 0.294 189 R C 0.515 176.813 176.300 -0.003 0.000 1.000 189 R CA 0.432 56.529 56.100 -0.006 0.000 0.960 189 R CB 1.058 31.351 30.300 -0.010 0.000 1.076 189 R HN 0.176 nan 8.270 nan 0.000 0.475 190 T N -1.517 113.037 114.554 0.000 0.000 2.894 190 T HA -0.101 4.248 4.350 -0.000 0.000 0.258 190 T C 0.398 175.101 174.700 0.006 0.000 1.043 190 T CA 0.357 62.459 62.100 0.004 0.000 1.141 190 T CB -0.390 68.481 68.868 0.006 0.000 0.873 190 T HN 0.772 nan 8.240 nan 0.000 0.449 191 D N 2.581 122.984 120.400 0.004 0.000 2.426 191 D HA 0.238 4.878 4.640 -0.000 0.000 0.261 191 D C -0.371 175.931 176.300 0.003 0.000 1.245 191 D CA 0.250 54.254 54.000 0.007 0.000 0.917 191 D CB 0.491 41.294 40.800 0.004 0.000 1.123 191 D HN 0.347 nan 8.370 nan 0.000 0.508 192 L N 1.680 122.910 121.223 0.012 0.000 2.513 192 L HA 0.210 4.550 4.340 -0.000 0.000 0.261 192 L C -0.999 175.890 176.870 0.031 0.000 0.945 192 L CA -0.936 53.911 54.840 0.012 0.000 0.848 192 L CB 2.505 44.571 42.059 0.010 0.000 1.334 192 L HN 0.099 nan 8.230 nan 0.000 0.407 193 D N 2.268 122.691 120.400 0.039 0.000 2.198 193 D HA 0.346 4.986 4.640 -0.000 0.000 0.245 193 D C -0.603 175.740 176.300 0.072 0.000 1.079 193 D CA -0.112 53.929 54.000 0.068 0.000 0.854 193 D CB 1.697 42.553 40.800 0.093 0.000 1.148 193 D HN 0.195 nan 8.370 nan 0.000 0.456 194 K N 3.108 123.557 120.400 0.081 0.000 2.449 194 K HA 0.382 4.702 4.320 -0.000 0.000 0.257 194 K C -1.446 175.219 176.600 0.108 0.000 0.989 194 K CA -0.821 55.516 56.287 0.083 0.000 0.916 194 K CB 0.647 33.188 32.500 0.067 0.000 1.136 194 K HN 0.229 nan 8.250 nan 0.000 0.439 195 L N 3.778 125.072 121.223 0.117 0.000 2.282 195 L HA 0.484 4.824 4.340 -0.000 0.000 0.288 195 L C -0.921 176.042 176.870 0.155 0.000 1.033 195 L CA 0.394 55.318 54.840 0.140 0.000 0.807 195 L CB 1.695 43.821 42.059 0.111 0.000 1.209 195 L HN 0.641 nan 8.230 nan 0.000 0.423 196 T N 6.103 120.765 114.554 0.180 0.000 2.881 196 T HA 0.580 4.930 4.350 -0.000 0.000 0.291 196 T C -1.466 173.377 174.700 0.238 0.000 0.990 196 T CA -0.523 61.682 62.100 0.176 0.000 0.976 196 T CB 0.585 69.518 68.868 0.108 0.000 0.970 196 T HN 0.638 nan 8.240 nan 0.000 0.438 197 L N 5.044 126.436 121.223 0.281 0.000 2.341 197 L HA 0.758 5.098 4.340 -0.000 0.000 0.278 197 L C -0.658 176.382 176.870 0.283 0.000 1.005 197 L CA -0.469 54.575 54.840 0.341 0.000 0.818 197 L CB 1.518 43.800 42.059 0.373 0.000 1.259 197 L HN 0.633 nan 8.230 nan 0.000 0.418 198 R N 5.904 126.560 120.500 0.260 0.000 2.255 198 R HA 0.692 5.032 4.340 -0.000 0.000 0.326 198 R C -1.021 175.435 176.300 0.259 0.000 0.986 198 R CA -0.379 55.819 56.100 0.162 0.000 0.847 198 R CB 1.196 31.677 30.300 0.300 0.000 1.111 198 R HN 0.658 nan 8.270 nan 0.000 0.452 199 I N 2.006 122.649 120.570 0.122 0.000 2.474 199 I HA 0.393 4.563 4.170 -0.000 0.000 0.294 199 I C -0.297 175.871 176.117 0.086 0.000 1.005 199 I CA -0.750 60.709 61.300 0.264 0.000 1.113 199 I CB 1.753 39.980 38.000 0.378 0.000 1.289 199 I HN 0.356 nan 8.210 nan 0.000 0.436 200 W N 3.878 125.275 121.300 0.161 0.000 2.606 200 W HA 0.546 5.206 4.660 -0.000 0.000 0.332 200 W C -0.029 176.545 176.519 0.092 0.000 1.052 200 W CA -0.443 56.958 57.345 0.094 0.000 1.223 200 W CB 2.385 31.832 29.460 -0.020 0.000 1.383 200 W HN 0.412 nan 8.180 nan 0.000 0.524 201 T N -0.674 114.037 114.554 0.262 0.000 2.933 201 T HA 0.081 4.431 4.350 -0.000 0.000 0.305 201 T C 0.548 175.333 174.700 0.142 0.000 1.092 201 T CA -0.642 61.565 62.100 0.178 0.000 1.008 201 T CB 1.663 70.611 68.868 0.134 0.000 1.102 201 T HN 0.453 nan 8.240 nan 0.000 0.469 202 D N 1.475 121.941 120.400 0.110 0.000 2.351 202 D HA 0.126 4.766 4.640 -0.000 0.000 0.216 202 D C 1.630 177.970 176.300 0.066 0.000 0.968 202 D CA 1.619 55.667 54.000 0.082 0.000 0.899 202 D CB -0.544 40.293 40.800 0.061 0.000 0.907 202 D HN 1.423 nan 8.370 nan 0.000 0.514 203 G N -0.679 108.159 108.800 0.065 0.000 2.339 203 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.209 203 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.209 203 G C 1.228 176.147 174.900 0.032 0.000 1.015 203 G CA 0.628 45.757 45.100 0.048 0.000 0.635 203 G HN 0.377 nan 8.290 nan 0.000 0.499 204 S N -0.176 115.538 115.700 0.023 0.000 2.380 204 S HA 0.017 4.487 4.470 -0.000 0.000 0.229 204 S C 1.591 176.190 174.600 -0.001 0.000 1.050 204 S CA 3.038 61.237 58.200 -0.001 0.000 1.100 204 S CB -0.510 62.684 63.200 -0.010 0.000 0.984 204 S HN 1.824 nan 8.310 nan 0.000 0.434 205 V N -2.394 117.529 119.914 0.016 0.000 3.204 205 V HA 0.764 4.884 4.120 -0.000 0.000 0.316 205 V C 0.124 176.243 176.094 0.043 0.000 1.160 205 V CA -0.687 61.624 62.300 0.019 0.000 1.044 205 V CB 1.274 33.105 31.823 0.014 0.000 1.136 205 V HN 0.171 nan 8.190 nan 0.000 0.455 206 T N 0.448 115.031 114.554 0.048 0.000 2.952 206 T HA 0.554 4.904 4.350 -0.000 0.000 0.286 206 T C -2.006 172.760 174.700 0.110 0.000 1.024 206 T CA -1.434 60.709 62.100 0.072 0.000 1.029 206 T CB 1.719 70.625 68.868 0.063 0.000 1.094 206 T HN 0.727 nan 8.240 nan 0.000 0.515 207 P HA -0.087 nan 4.420 nan 0.000 0.215 207 P C 1.717 179.184 177.300 0.279 0.000 1.157 207 P CA 0.842 64.121 63.100 0.298 0.000 0.868 207 P CB 0.077 31.989 31.700 0.353 0.000 0.788 208 L N -0.081 121.308 121.223 0.276 0.000 1.970 208 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 208 L C 2.271 179.116 176.870 -0.043 0.000 1.071 208 L CA 2.179 57.044 54.840 0.041 0.000 0.751 208 L CB -1.919 40.217 42.059 0.127 0.000 0.889 208 L HN 0.129 nan 8.230 nan 0.000 0.432 209 E N 0.121 120.328 120.200 0.011 0.000 2.065 209 E HA -0.271 4.079 4.350 -0.000 0.000 0.201 209 E C 2.243 178.827 176.600 -0.027 0.000 1.016 209 E CA 1.613 58.007 56.400 -0.010 0.000 0.818 209 E CB -0.250 29.454 29.700 0.007 0.000 0.749 209 E HN 0.525 nan 8.360 nan 0.000 0.453 210 A N 1.321 124.141 122.820 0.000 0.000 1.869 210 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 210 A C 2.232 179.792 177.584 -0.041 0.000 1.203 210 A CA 1.733 53.772 52.037 0.003 0.000 0.638 210 A CB -0.908 18.124 19.000 0.055 0.000 0.831 210 A HN 0.257 nan 8.150 nan 0.000 0.450 211 L N 0.923 122.092 121.223 -0.090 0.000 2.021 211 L HA -0.277 4.063 4.340 -0.000 0.000 0.215 211 L C 1.948 178.720 176.870 -0.164 0.000 1.074 211 L CA 2.685 57.420 54.840 -0.175 0.000 0.760 211 L CB -1.211 40.592 42.059 -0.426 0.000 0.889 211 L HN 0.599 nan 8.230 nan 0.000 0.433 212 N N -1.415 117.191 118.700 -0.156 0.000 2.069 212 N HA -0.271 4.469 4.740 -0.000 0.000 0.191 212 N C 1.843 177.289 175.510 -0.106 0.000 1.031 212 N CA 1.212 54.179 53.050 -0.138 0.000 0.852 212 N CB -0.244 38.178 38.487 -0.108 0.000 1.018 212 N HN 0.411 nan 8.380 nan 0.000 0.423 213 Q N 0.930 120.681 119.800 -0.081 0.000 2.061 213 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 213 Q C 2.106 178.058 176.000 -0.079 0.000 0.984 213 Q CA 1.854 57.615 55.803 -0.069 0.000 0.846 213 Q CB -0.312 28.397 28.738 -0.050 0.000 0.902 213 Q HN 0.421 nan 8.270 nan 0.000 0.421 214 A N -0.143 122.631 122.820 -0.077 0.000 1.849 214 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 214 A C 2.240 179.764 177.584 -0.100 0.000 1.202 214 A CA 2.618 54.608 52.037 -0.079 0.000 0.629 214 A CB -1.664 17.299 19.000 -0.062 0.000 0.834 214 A HN 0.518 nan 8.150 nan 0.000 0.447 215 V N -1.100 118.747 119.914 -0.110 0.000 2.370 215 V HA -0.338 3.782 4.120 -0.000 0.000 0.252 215 V C 2.210 178.239 176.094 -0.108 0.000 1.068 215 V CA 2.944 65.175 62.300 -0.116 0.000 1.061 215 V CB -1.179 30.559 31.823 -0.142 0.000 0.656 215 V HN 0.732 nan 8.190 nan 0.000 0.455 216 E N 0.934 121.071 120.200 -0.106 0.000 2.051 216 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 216 E C 2.019 178.555 176.600 -0.106 0.000 0.991 216 E CA 2.149 58.490 56.400 -0.098 0.000 0.799 216 E CB -0.423 29.224 29.700 -0.088 0.000 0.748 216 E HN 0.726 nan 8.360 nan 0.000 0.449 217 I N 0.793 121.288 120.570 -0.125 0.000 2.264 217 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 217 I C 2.416 178.388 176.117 -0.242 0.000 1.111 217 I CA 0.586 61.773 61.300 -0.188 0.000 1.382 217 I CB -0.342 37.526 38.000 -0.221 0.000 1.060 217 I HN 0.248 nan 8.210 nan 0.000 0.418 218 L N 0.803 121.926 121.223 -0.167 0.000 2.005 218 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 218 L C 2.649 179.491 176.870 -0.048 0.000 1.072 218 L CA 1.731 56.506 54.840 -0.108 0.000 0.744 218 L CB -0.622 41.389 42.059 -0.080 0.000 0.895 218 L HN 0.061 nan 8.230 nan 0.000 0.433 219 R N -0.442 120.019 120.500 -0.065 0.000 2.097 219 R HA -0.265 4.075 4.340 -0.000 0.000 0.236 219 R C 2.306 178.560 176.300 -0.077 0.000 1.135 219 R CA 2.209 58.274 56.100 -0.057 0.000 0.934 219 R CB -0.345 29.912 30.300 -0.072 0.000 0.846 219 R HN 0.444 nan 8.270 nan 0.000 0.431 220 E N -1.094 119.047 120.200 -0.099 0.000 2.130 220 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 220 E C 1.867 178.342 176.600 -0.208 0.000 0.998 220 E CA 1.750 58.047 56.400 -0.171 0.000 0.806 220 E CB -0.041 29.590 29.700 -0.115 0.000 0.738 220 E HN 0.417 nan 8.360 nan 0.000 0.459 221 H N -0.726 118.221 119.070 -0.205 0.000 2.428 221 H HA 0.043 4.599 4.556 -0.000 0.000 0.296 221 H C 1.650 176.790 175.328 -0.315 0.000 1.062 221 H CA 0.865 56.836 56.048 -0.127 0.000 1.350 221 H CB 0.001 29.738 29.762 -0.041 0.000 1.403 221 H HN 0.153 nan 8.280 nan 0.000 0.533 222 L N 0.067 121.229 121.223 -0.101 0.000 2.376 222 L HA -0.074 4.266 4.340 -0.000 0.000 0.219 222 L C 2.206 179.035 176.870 -0.068 0.000 1.133 222 L CA 1.465 56.275 54.840 -0.050 0.000 0.816 222 L CB -0.427 41.709 42.059 0.128 0.000 0.933 222 L HN 0.385 nan 8.230 nan 0.000 0.449 223 T N -4.731 109.716 114.554 -0.177 0.000 3.054 223 T HA -0.121 4.229 4.350 -0.000 0.000 0.259 223 T C 1.557 176.169 174.700 -0.148 0.000 1.092 223 T CA 0.317 62.332 62.100 -0.141 0.000 1.121 223 T CB -0.342 68.399 68.868 -0.212 0.000 0.912 223 T HN 0.143 nan 8.240 nan 0.000 0.489 224 Y N 0.899 121.011 120.300 -0.313 0.000 2.680 224 Y HA 0.285 4.835 4.550 -0.000 0.000 0.303 224 Y C 0.906 176.651 175.900 -0.257 0.000 1.166 224 Y CA -0.932 56.973 58.100 -0.325 0.000 1.344 224 Y CB -1.023 37.162 38.460 -0.458 0.000 1.002 224 Y HN 0.392 nan 8.280 nan 0.000 0.537 225 F N -1.333 118.686 119.950 0.115 0.000 2.664 225 F HA 0.034 4.561 4.527 -0.000 0.000 0.301 225 F C 2.076 177.901 175.800 0.041 0.000 1.126 225 F CA 0.111 58.147 58.000 0.060 0.000 1.373 225 F CB -0.103 38.920 39.000 0.039 0.000 1.042 225 F HN 0.022 nan 8.300 nan 0.000 0.535 226 S N -0.041 115.770 115.700 0.185 0.000 2.325 226 S HA -0.042 4.428 4.470 -0.000 0.000 0.214 226 S C 0.815 175.468 174.600 0.089 0.000 1.031 226 S CA 0.447 58.716 58.200 0.116 0.000 0.972 226 S CB -0.366 62.878 63.200 0.073 0.000 0.908 226 S HN 0.181 nan 8.310 nan 0.000 0.453 227 N N 3.911 122.657 118.700 0.077 0.000 2.469 227 N HA 0.429 5.169 4.740 -0.000 0.000 0.239 227 N C -2.753 172.787 175.510 0.050 0.000 1.053 227 N CA -1.028 52.053 53.050 0.053 0.000 0.937 227 N CB 0.913 39.424 38.487 0.041 0.000 1.163 227 N HN 0.374 nan 8.380 nan 0.000 0.509 228 P HA 0.172 nan 4.420 nan 0.000 0.271 228 P C -0.336 176.979 177.300 0.024 0.000 1.244 228 P CA 0.025 63.147 63.100 0.036 0.000 0.793 228 P CB 0.749 32.466 31.700 0.028 0.000 0.984 229 Q N 0.000 119.812 119.800 0.019 0.000 2.315 229 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 229 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 229 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481