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 2a6h_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 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 L N -0.893 120.329 121.223 -0.000 0.000 2.588 2 L HA 0.333 4.673 4.340 0.000 0.000 0.194 2 L C 0.998 177.870 176.870 0.002 0.000 1.070 2 L CA 0.390 55.231 54.840 0.001 0.000 0.852 2 L CB 0.070 42.130 42.059 0.001 0.000 1.199 2 L HN 0.921 nan 8.230 nan 0.000 0.486 3 D N -0.400 120.001 120.400 0.002 0.000 2.306 3 D HA -0.028 4.612 4.640 0.000 0.000 0.239 3 D C 2.098 178.401 176.300 0.004 0.000 1.105 3 D CA 1.226 55.228 54.000 0.003 0.000 0.950 3 D CB 0.262 41.063 40.800 0.003 0.000 1.036 3 D HN -0.111 nan 8.370 nan 0.000 0.428 4 S N -0.621 115.081 115.700 0.002 0.000 2.425 4 S HA 0.009 4.479 4.470 0.000 0.000 0.225 4 S C 1.722 176.322 174.600 -0.001 0.000 1.024 4 S CA 0.659 58.861 58.200 0.002 0.000 0.951 4 S CB 0.113 63.314 63.200 0.002 0.000 0.796 4 S HN 0.042 nan 8.310 nan 0.000 0.498 5 K N 1.234 121.632 120.400 -0.003 0.000 2.186 5 K HA 0.243 4.563 4.320 0.000 0.000 0.202 5 K C 1.785 178.384 176.600 -0.003 0.000 1.052 5 K CA 0.232 56.515 56.287 -0.006 0.000 0.965 5 K CB -0.372 32.123 32.500 -0.009 0.000 0.746 5 K HN 0.159 nan 8.250 nan 0.000 0.457 6 L N 1.313 122.537 121.223 0.000 0.000 2.093 6 L HA -0.028 4.312 4.340 0.000 0.000 0.208 6 L C 0.592 177.466 176.870 0.007 0.000 1.085 6 L CA 1.531 56.373 54.840 0.003 0.000 0.755 6 L CB -0.251 41.810 42.059 0.003 0.000 0.904 6 L HN -0.076 nan 8.230 nan 0.000 0.435 7 K N 0.964 121.368 120.400 0.006 0.000 2.054 7 K HA 0.362 4.682 4.320 0.000 0.000 0.242 7 K C -0.782 175.823 176.600 0.009 0.000 1.157 7 K CA 0.295 56.588 56.287 0.009 0.000 1.079 7 K CB -0.431 32.075 32.500 0.010 0.000 1.331 7 K HN 0.377 nan 8.250 nan 0.000 0.317 8 A N 4.323 127.150 122.820 0.012 0.000 2.469 8 A HA 0.509 4.829 4.320 0.000 0.000 0.299 8 A C -2.659 174.942 177.584 0.027 0.000 1.098 8 A CA -1.738 50.306 52.037 0.012 0.000 0.737 8 A CB 1.024 20.029 19.000 0.008 0.000 1.312 8 A HN 0.434 nan 8.150 nan 0.000 0.414 9 P HA 0.084 nan 4.420 nan 0.000 0.250 9 P C -0.445 176.912 177.300 0.095 0.000 1.161 9 P CA 0.499 63.636 63.100 0.061 0.000 0.863 9 P CB 0.039 31.781 31.700 0.070 0.000 0.827 10 V N 6.402 126.360 119.914 0.074 0.000 2.364 10 V HA 0.007 4.127 4.120 0.000 0.000 0.252 10 V C 0.550 176.714 176.094 0.115 0.000 1.075 10 V CA -0.061 62.289 62.300 0.083 0.000 1.033 10 V CB -1.215 30.633 31.823 0.041 0.000 1.116 10 V HN 0.393 nan 8.190 nan 0.000 0.488 11 F N 5.681 125.641 119.950 0.017 0.000 2.466 11 F HA 0.380 4.907 4.527 0.000 0.000 0.363 11 F C 0.934 176.753 175.800 0.032 0.000 1.109 11 F CA 0.010 58.033 58.000 0.037 0.000 1.161 11 F CB 0.685 39.711 39.000 0.043 0.000 1.117 11 F HN 0.549 nan 8.300 nan 0.000 0.539 12 T N 3.987 118.455 114.554 -0.144 0.000 2.888 12 T HA 0.798 5.148 4.350 0.000 0.000 0.284 12 T C -0.940 173.645 174.700 -0.192 0.000 1.017 12 T CA -0.677 61.375 62.100 -0.080 0.000 1.022 12 T CB 1.585 70.401 68.868 -0.086 0.000 1.013 12 T HN 0.308 nan 8.240 nan 0.000 0.465 13 V N 2.789 122.629 119.914 -0.124 0.000 2.876 13 V HA 0.709 4.829 4.120 0.000 0.000 0.312 13 V C -0.455 175.465 176.094 -0.291 0.000 1.085 13 V CA -1.241 60.890 62.300 -0.281 0.000 0.945 13 V CB 2.112 33.839 31.823 -0.161 0.000 1.017 13 V HN 0.976 nan 8.190 nan 0.000 0.428 14 R N 1.414 121.655 120.500 -0.432 0.000 2.507 14 R HA 0.619 4.959 4.340 0.000 0.000 0.298 14 R C -0.821 175.224 176.300 -0.426 0.000 1.087 14 R CA -0.307 55.580 56.100 -0.356 0.000 0.917 14 R CB 1.959 32.060 30.300 -0.331 0.000 1.173 14 R HN 0.873 nan 8.270 nan 0.000 0.472 15 T N 0.206 114.573 114.554 -0.311 0.000 2.879 15 T HA 0.256 4.606 4.350 0.000 0.000 0.290 15 T C -1.035 173.569 174.700 -0.160 0.000 0.993 15 T CA -0.721 61.224 62.100 -0.257 0.000 0.975 15 T CB 1.818 70.566 68.868 -0.200 0.000 0.981 15 T HN 0.289 nan 8.240 nan 0.000 0.439 16 Q N 3.069 122.786 119.800 -0.138 0.000 2.333 16 Q HA 0.569 4.909 4.340 0.000 0.000 0.265 16 Q C 0.678 176.677 176.000 -0.003 0.000 0.989 16 Q CA 0.881 56.642 55.803 -0.069 0.000 0.842 16 Q CB 0.927 29.620 28.738 -0.075 0.000 1.262 16 Q HN 1.440 nan 8.270 nan 0.000 0.451 17 G N 4.275 113.079 108.800 0.006 0.000 2.601 17 G HA2 -0.297 3.663 3.960 0.000 0.000 0.252 17 G HA3 -0.297 3.663 3.960 0.000 0.000 0.252 17 G C 0.123 175.048 174.900 0.042 0.000 1.294 17 G CA 0.144 45.263 45.100 0.032 0.000 0.912 17 G HN 0.726 nan 8.290 nan 0.000 0.574 18 R N 0.026 120.561 120.500 0.059 0.000 2.397 18 R HA 0.265 4.605 4.340 0.000 0.000 0.241 18 R C 1.591 177.947 176.300 0.093 0.000 0.914 18 R CA 0.663 56.803 56.100 0.067 0.000 1.071 18 R CB 0.533 30.864 30.300 0.052 0.000 1.116 18 R HN 0.454 nan 8.270 nan 0.000 0.524 19 E N 0.544 120.813 120.200 0.115 0.000 2.079 19 E HA 0.063 4.413 4.350 0.000 0.000 0.191 19 E C -0.199 176.506 176.600 0.175 0.000 0.961 19 E CA 0.824 57.318 56.400 0.156 0.000 0.823 19 E CB 0.155 29.962 29.700 0.178 0.000 0.789 19 E HN 0.210 nan 8.360 nan 0.000 0.459 20 Y N -0.450 119.844 120.300 -0.010 0.000 2.387 20 Y HA 0.565 5.115 4.550 0.000 0.000 0.336 20 Y C -0.336 175.446 175.900 -0.197 0.000 1.067 20 Y CA -0.801 57.183 58.100 -0.193 0.000 1.114 20 Y CB 1.551 39.913 38.460 -0.164 0.000 1.208 20 Y HN 0.032 nan 8.280 nan 0.000 0.458 21 G N 5.442 114.430 108.800 0.312 0.000 2.618 21 G HA2 0.250 4.210 3.960 0.000 0.000 0.280 21 G HA3 0.250 4.210 3.960 0.000 0.000 0.280 21 G C -1.855 172.975 174.900 -0.117 0.000 1.458 21 G CA -0.638 44.426 45.100 -0.059 0.000 1.224 21 G HN 0.664 nan 8.290 nan 0.000 0.576 22 E N 0.698 120.651 120.200 -0.411 0.000 2.283 22 E HA 0.612 4.962 4.350 0.000 0.000 0.271 22 E C -1.095 175.190 176.600 -0.525 0.000 1.031 22 E CA -0.394 55.864 56.400 -0.236 0.000 0.868 22 E CB 1.622 31.172 29.700 -0.249 0.000 1.094 22 E HN 0.376 nan 8.360 nan 0.000 0.401 23 F N 1.222 121.083 119.950 -0.150 0.000 2.671 23 F HA 0.277 4.804 4.527 0.000 0.000 0.332 23 F C -0.641 174.957 175.800 -0.337 0.000 1.189 23 F CA -0.925 56.899 58.000 -0.293 0.000 0.988 23 F CB 1.257 40.095 39.000 -0.270 0.000 1.258 23 F HN 0.105 nan 8.300 nan 0.000 0.471 24 V N 4.316 124.083 119.914 -0.245 0.000 2.630 24 V HA 0.610 4.730 4.120 0.000 0.000 0.305 24 V C -0.867 175.058 176.094 -0.282 0.000 1.046 24 V CA -0.795 61.392 62.300 -0.189 0.000 0.934 24 V CB 2.162 33.914 31.823 -0.119 0.000 1.003 24 V HN 0.571 nan 8.190 nan 0.000 0.451 25 L N 4.318 125.448 121.223 -0.154 0.000 2.611 25 L HA 0.673 5.013 4.340 0.000 0.000 0.263 25 L C -0.852 176.009 176.870 -0.015 0.000 0.969 25 L CA 0.254 55.038 54.840 -0.093 0.000 0.894 25 L CB 1.334 43.352 42.059 -0.068 0.000 1.229 25 L HN 0.848 nan 8.230 nan 0.000 0.416 26 E N 5.398 125.600 120.200 0.003 0.000 2.412 26 E HA 0.617 4.967 4.350 0.000 0.000 0.279 26 E C -3.114 173.501 176.600 0.024 0.000 0.984 26 E CA -1.929 54.483 56.400 0.020 0.000 0.788 26 E CB 2.879 32.589 29.700 0.017 0.000 1.277 26 E HN 0.275 nan 8.360 nan 0.000 0.455 27 P HA 0.485 nan 4.420 nan 0.000 0.281 27 P C -0.848 176.480 177.300 0.045 0.000 1.264 27 P CA -0.541 62.582 63.100 0.038 0.000 0.824 27 P CB 0.899 32.620 31.700 0.036 0.000 1.092 28 L N 0.880 122.147 121.223 0.072 0.000 2.371 28 L HA 0.322 4.662 4.340 0.000 0.000 0.262 28 L C 0.884 177.861 176.870 0.180 0.000 1.006 28 L CA -0.954 53.951 54.840 0.109 0.000 0.818 28 L CB 2.077 44.218 42.059 0.137 0.000 1.354 28 L HN 0.340 nan 8.230 nan 0.000 0.415 29 E N 1.020 121.399 120.200 0.298 0.000 4.520 29 E HA -0.040 4.310 4.350 0.000 0.000 0.569 29 E C -0.129 176.604 176.600 0.221 0.000 1.225 29 E CA 0.082 56.673 56.400 0.318 0.000 3.810 29 E CB 0.157 30.143 29.700 0.477 0.000 1.842 29 E HN 0.280 nan 8.360 nan 0.000 0.397 30 R N -0.490 120.050 120.500 0.067 0.000 2.221 30 R HA 0.318 4.658 4.340 0.000 0.000 0.327 30 R C 0.111 176.222 176.300 -0.316 0.000 1.033 30 R CA 0.764 56.806 56.100 -0.097 0.000 0.887 30 R CB 0.308 30.547 30.300 -0.102 0.000 1.057 30 R HN 0.597 nan 8.270 nan 0.000 0.455 31 G N 3.897 112.601 108.800 -0.159 0.000 2.338 31 G HA2 -0.299 3.661 3.960 0.000 0.000 0.296 31 G HA3 -0.299 3.661 3.960 0.000 0.000 0.296 31 G C 0.125 174.883 174.900 -0.237 0.000 1.040 31 G CA 0.679 45.680 45.100 -0.164 0.000 1.004 31 G HN 0.689 nan 8.290 nan 0.000 0.509 32 F N -0.577 119.385 119.950 0.020 0.000 2.602 32 F HA 0.224 4.751 4.527 0.000 0.000 0.284 32 F C 2.669 178.459 175.800 -0.017 0.000 1.111 32 F CA 0.489 58.489 58.000 0.001 0.000 1.405 32 F CB 0.115 39.113 39.000 -0.003 0.000 1.121 32 F HN 0.311 nan 8.300 nan 0.000 0.603 33 G N 0.208 109.123 108.800 0.192 0.000 2.469 33 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 33 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 33 G C 1.694 176.589 174.900 -0.009 0.000 1.136 33 G CA 1.379 46.532 45.100 0.089 0.000 0.759 33 G HN 0.214 nan 8.290 nan 0.000 0.562 34 V N 0.878 120.868 119.914 0.127 0.000 2.307 34 V HA -0.155 3.965 4.120 0.000 0.000 0.245 34 V C 3.167 179.283 176.094 0.036 0.000 1.045 34 V CA 2.332 64.744 62.300 0.186 0.000 1.024 34 V CB -0.824 31.136 31.823 0.228 0.000 0.651 34 V HN 0.422 nan 8.190 nan 0.000 0.449 35 T N 0.431 115.031 114.554 0.076 0.000 2.778 35 T HA -0.160 4.190 4.350 0.000 0.000 0.269 35 T C 1.692 176.412 174.700 0.034 0.000 1.050 35 T CA 1.582 63.743 62.100 0.102 0.000 1.137 35 T CB -0.173 68.863 68.868 0.280 0.000 0.860 35 T HN 0.318 nan 8.240 nan 0.000 0.468 36 L N -0.158 121.037 121.223 -0.045 0.000 2.262 36 L HA 0.264 4.604 4.340 0.000 0.000 0.197 36 L C 3.111 179.805 176.870 -0.294 0.000 1.073 36 L CA 0.829 55.597 54.840 -0.120 0.000 0.800 36 L CB -1.185 40.819 42.059 -0.092 0.000 0.987 36 L HN 0.286 nan 8.230 nan 0.000 0.470 37 G N 0.511 108.921 108.800 -0.650 0.000 2.513 37 G HA2 -0.369 3.591 3.960 0.000 0.000 0.219 37 G HA3 -0.369 3.591 3.960 0.000 0.000 0.219 37 G C 1.296 175.753 174.900 -0.739 0.000 1.160 37 G CA 1.363 45.727 45.100 -1.227 0.000 0.767 37 G HN 0.433 nan 8.290 nan 0.000 0.571 38 N N 0.851 119.306 118.700 -0.410 0.000 2.058 38 N HA -0.076 4.664 4.740 0.000 0.000 0.191 38 N C -0.271 175.270 175.510 0.052 0.000 1.037 38 N CA 1.218 54.340 53.050 0.120 0.000 0.848 38 N CB -0.225 38.385 38.487 0.206 0.000 1.021 38 N HN 0.188 nan 8.380 nan 0.000 0.422 39 P HA -0.107 nan 4.420 nan 0.000 0.215 39 P C 1.464 178.772 177.300 0.013 0.000 1.157 39 P CA 1.032 64.143 63.100 0.018 0.000 0.868 39 P CB -0.077 31.630 31.700 0.012 0.000 0.788 40 L N -0.762 120.445 121.223 -0.027 0.000 2.081 40 L HA -0.208 4.132 4.340 0.000 0.000 0.212 40 L C 2.801 179.679 176.870 0.014 0.000 1.080 40 L CA 1.660 56.484 54.840 -0.026 0.000 0.754 40 L CB -0.876 41.137 42.059 -0.076 0.000 0.893 40 L HN -0.003 nan 8.230 nan 0.000 0.433 41 R N 0.970 121.498 120.500 0.046 0.000 2.070 41 R HA -0.167 4.173 4.340 0.000 0.000 0.233 41 R C 2.465 178.819 176.300 0.091 0.000 1.137 41 R CA 1.494 57.660 56.100 0.109 0.000 0.945 41 R CB -0.169 30.254 30.300 0.206 0.000 0.845 41 R HN 0.269 nan 8.270 nan 0.000 0.430 42 R N 0.114 120.663 120.500 0.082 0.000 2.105 42 R HA -0.108 4.232 4.340 0.000 0.000 0.239 42 R C 2.319 178.656 176.300 0.062 0.000 1.135 42 R CA 1.415 57.556 56.100 0.069 0.000 0.967 42 R CB -0.226 30.110 30.300 0.060 0.000 0.861 42 R HN 0.314 nan 8.270 nan 0.000 0.442 43 I N 0.734 121.337 120.570 0.056 0.000 2.162 43 I HA -0.206 3.964 4.170 0.000 0.000 0.238 43 I C 2.360 178.510 176.117 0.056 0.000 1.076 43 I CA 1.078 62.412 61.300 0.057 0.000 1.353 43 I CB -0.848 37.181 38.000 0.049 0.000 1.063 43 I HN 0.183 nan 8.210 nan 0.000 0.408 44 L N 0.095 121.347 121.223 0.048 0.000 2.211 44 L HA -0.267 4.073 4.340 0.000 0.000 0.216 44 L C 2.369 179.281 176.870 0.071 0.000 1.092 44 L CA 1.467 56.338 54.840 0.052 0.000 0.767 44 L CB -0.206 41.885 42.059 0.054 0.000 0.894 44 L HN 0.233 nan 8.230 nan 0.000 0.437 45 L N -2.456 118.812 121.223 0.075 0.000 2.316 45 L HA -0.014 4.326 4.340 0.000 0.000 0.207 45 L C 2.486 179.403 176.870 0.079 0.000 1.070 45 L CA 0.932 55.819 54.840 0.079 0.000 0.820 45 L CB -0.067 42.037 42.059 0.075 0.000 0.992 45 L HN 0.247 nan 8.230 nan 0.000 0.466 46 S N -1.886 113.859 115.700 0.074 0.000 2.427 46 S HA -0.016 4.454 4.470 0.000 0.000 0.224 46 S C 1.944 176.593 174.600 0.082 0.000 1.047 46 S CA 0.604 58.850 58.200 0.077 0.000 0.953 46 S CB -0.217 63.024 63.200 0.068 0.000 0.824 46 S HN 0.280 nan 8.310 nan 0.000 0.502 47 S N 2.066 117.812 115.700 0.077 0.000 2.388 47 S HA 0.305 4.775 4.470 0.000 0.000 0.223 47 S C 0.934 175.571 174.600 0.061 0.000 1.034 47 S CA -0.010 58.235 58.200 0.074 0.000 0.963 47 S CB -0.708 62.539 63.200 0.079 0.000 0.827 47 S HN 0.463 nan 8.310 nan 0.000 0.481 48 I N 4.580 125.184 120.570 0.057 0.000 2.752 48 I HA 0.091 4.261 4.170 0.000 0.000 0.287 48 I C -2.101 174.046 176.117 0.049 0.000 1.188 48 I CA -1.487 59.840 61.300 0.045 0.000 1.427 48 I CB 0.432 38.459 38.000 0.045 0.000 1.365 48 I HN 0.131 nan 8.210 nan 0.000 0.585 49 P HA 0.395 nan 4.420 nan 0.000 0.287 49 P C -0.474 176.822 177.300 -0.007 0.000 1.270 49 P CA -0.138 62.955 63.100 -0.012 0.000 0.844 49 P CB 2.222 33.900 31.700 -0.037 0.000 1.068 50 G N 0.549 109.334 108.800 -0.026 0.000 2.793 50 G HA2 0.661 4.621 3.960 0.000 0.000 0.248 50 G HA3 0.661 4.621 3.960 0.000 0.000 0.248 50 G C -1.320 173.579 174.900 -0.001 0.000 1.198 50 G CA -0.411 44.689 45.100 -0.000 0.000 0.865 50 G HN 0.701 nan 8.290 nan 0.000 0.534 51 T N -2.788 111.814 114.554 0.079 0.000 2.916 51 T HA 0.857 5.207 4.350 0.000 0.000 0.298 51 T C -0.627 174.213 174.700 0.234 0.000 1.031 51 T CA 0.166 62.337 62.100 0.118 0.000 0.993 51 T CB 1.711 70.446 68.868 -0.220 0.000 1.045 51 T HN 2.117 nan 8.240 nan 0.000 0.454 52 A N 2.133 125.145 122.820 0.320 0.000 2.589 52 A HA 0.687 5.007 4.320 0.000 0.000 0.296 52 A C -0.568 177.064 177.584 0.080 0.000 1.062 52 A CA -0.917 51.170 52.037 0.084 0.000 0.686 52 A CB 1.507 20.382 19.000 -0.209 0.000 1.282 52 A HN 1.095 nan 8.150 nan 0.000 0.404 53 V N 2.160 122.082 119.914 0.014 0.000 2.458 53 V HA 0.149 4.269 4.120 0.000 0.000 0.287 53 V C 1.075 177.178 176.094 0.016 0.000 1.009 53 V CA 1.215 63.528 62.300 0.023 0.000 1.091 53 V CB 0.262 32.096 31.823 0.017 0.000 0.960 53 V HN 0.969 nan 8.190 nan 0.000 0.476 54 T N 2.402 116.977 114.554 0.037 0.000 3.022 54 T HA 0.155 4.505 4.350 0.000 0.000 0.250 54 T C 0.586 175.231 174.700 -0.093 0.000 1.060 54 T CA 0.628 62.729 62.100 0.002 0.000 1.013 54 T CB 0.296 69.180 68.868 0.026 0.000 0.982 54 T HN 0.619 nan 8.240 nan 0.000 0.508 55 S N 0.132 115.810 115.700 -0.036 0.000 2.558 55 S HA 0.612 5.082 4.470 0.000 0.000 0.277 55 S C -1.893 172.722 174.600 0.026 0.000 1.143 55 S CA -0.580 57.601 58.200 -0.032 0.000 0.865 55 S CB 1.496 64.654 63.200 -0.069 0.000 1.102 55 S HN -0.041 nan 8.310 nan 0.000 0.454 56 V N 3.825 123.766 119.914 0.046 0.000 2.841 56 V HA 0.638 4.758 4.120 0.000 0.000 0.310 56 V C -1.714 174.471 176.094 0.152 0.000 1.090 56 V CA -0.641 61.710 62.300 0.085 0.000 0.930 56 V CB 2.035 33.889 31.823 0.052 0.000 1.014 56 V HN 0.857 nan 8.190 nan 0.000 0.425 57 Y N 5.231 125.532 120.300 0.002 0.000 2.373 57 Y HA 0.601 5.151 4.550 0.000 0.000 0.327 57 Y C -0.801 175.093 175.900 -0.010 0.000 1.036 57 Y CA -1.488 56.607 58.100 -0.009 0.000 1.265 57 Y CB 0.823 39.281 38.460 -0.003 0.000 1.108 57 Y HN 0.454 nan 8.280 nan 0.000 0.471 58 I N 5.084 125.461 120.570 -0.321 0.000 2.519 58 I HA 0.173 4.343 4.170 0.000 0.000 0.287 58 I C 1.314 176.939 176.117 -0.820 0.000 1.047 58 I CA 0.079 61.121 61.300 -0.431 0.000 1.381 58 I CB 1.285 39.152 38.000 -0.223 0.000 1.417 58 I HN 0.704 nan 8.210 nan 0.000 0.540 59 E N 2.443 122.210 120.200 -0.723 0.000 2.072 59 E HA -0.166 4.184 4.350 0.000 0.000 0.190 59 E C 0.528 176.963 176.600 -0.276 0.000 0.982 59 E CA 1.006 56.980 56.400 -0.711 0.000 0.803 59 E CB 0.300 29.776 29.700 -0.374 0.000 0.755 59 E HN 0.575 nan 8.360 nan 0.000 0.453 60 D N 0.279 120.572 120.400 -0.178 0.000 2.354 60 D HA 0.019 4.659 4.640 0.000 0.000 0.209 60 D C 0.030 176.296 176.300 -0.057 0.000 1.015 60 D CA 0.173 54.129 54.000 -0.075 0.000 0.867 60 D CB 0.677 41.440 40.800 -0.061 0.000 0.933 60 D HN -0.094 nan 8.370 nan 0.000 0.520 61 V N 1.660 121.514 119.914 -0.100 0.000 2.583 61 V HA 0.095 4.215 4.120 0.000 0.000 0.287 61 V C 1.404 177.485 176.094 -0.022 0.000 1.051 61 V CA -0.073 62.166 62.300 -0.100 0.000 1.010 61 V CB 1.842 33.580 31.823 -0.142 0.000 0.988 61 V HN -0.074 nan 8.190 nan 0.000 0.478 62 L N 3.547 124.747 121.223 -0.040 0.000 2.433 62 L HA 0.242 4.582 4.340 0.000 0.000 0.200 62 L C 0.934 177.856 176.870 0.086 0.000 1.059 62 L CA 0.443 55.330 54.840 0.079 0.000 0.835 62 L CB -0.179 41.984 42.059 0.173 0.000 1.076 62 L HN 0.818 nan 8.230 nan 0.000 0.481 63 H N -1.531 117.546 119.070 0.011 0.000 2.651 63 H HA 0.268 4.825 4.556 0.000 0.000 0.353 63 H C 0.113 175.350 175.328 -0.151 0.000 1.178 63 H CA -0.710 55.313 56.048 -0.042 0.000 1.224 63 H CB 1.269 31.056 29.762 0.041 0.000 1.702 63 H HN 0.049 nan 8.280 nan 0.000 0.550 64 E N 0.931 120.944 120.200 -0.313 0.000 2.265 64 E HA -0.087 4.263 4.350 0.000 0.000 0.196 64 E C 0.073 176.353 176.600 -0.533 0.000 0.996 64 E CA 0.629 56.707 56.400 -0.536 0.000 0.832 64 E CB -0.032 29.194 29.700 -0.791 0.000 0.756 64 E HN 0.554 nan 8.360 nan 0.000 0.491 65 F N 0.284 120.317 119.950 0.138 0.000 2.663 65 F HA 0.203 4.730 4.527 0.000 0.000 0.299 65 F C 0.895 176.740 175.800 0.075 0.000 1.143 65 F CA -0.573 57.513 58.000 0.142 0.000 1.387 65 F CB 0.541 39.664 39.000 0.206 0.000 1.019 65 F HN -0.161 nan 8.300 nan 0.000 0.523 66 S N -0.208 115.452 115.700 -0.067 0.000 2.693 66 S HA 0.492 4.962 4.470 0.000 0.000 0.276 66 S C -0.033 174.539 174.600 -0.046 0.000 1.192 66 S CA -0.300 57.823 58.200 -0.129 0.000 0.994 66 S CB 1.414 64.369 63.200 -0.409 0.000 1.012 66 S HN 0.107 nan 8.310 nan 0.000 0.550 67 T N 1.900 116.438 114.554 -0.027 0.000 2.841 67 T HA 0.616 4.966 4.350 0.000 0.000 0.283 67 T C -0.934 173.748 174.700 -0.030 0.000 1.000 67 T CA -0.600 61.493 62.100 -0.013 0.000 0.977 67 T CB 0.249 69.126 68.868 0.015 0.000 0.979 67 T HN 0.482 nan 8.240 nan 0.000 0.446 68 I N 6.636 127.186 120.570 -0.033 0.000 2.336 68 I HA 0.360 4.530 4.170 0.000 0.000 0.292 68 I C -2.086 174.015 176.117 -0.026 0.000 0.991 68 I CA -2.489 58.787 61.300 -0.040 0.000 1.227 68 I CB 1.759 39.725 38.000 -0.055 0.000 1.366 68 I HN 0.456 nan 8.210 nan 0.000 0.466 69 P HA 0.067 nan 4.420 nan 0.000 0.268 69 P C 0.905 178.194 177.300 -0.019 0.000 1.208 69 P CA 0.455 63.545 63.100 -0.016 0.000 0.777 69 P CB 0.596 32.287 31.700 -0.014 0.000 0.875 70 G N 0.419 109.211 108.800 -0.013 0.000 2.196 70 G HA2 -0.229 3.731 3.960 0.000 0.000 0.268 70 G HA3 -0.229 3.731 3.960 0.000 0.000 0.268 70 G C -0.033 174.858 174.900 -0.014 0.000 0.975 70 G CA 0.238 45.330 45.100 -0.014 0.000 0.648 70 G HN 0.525 nan 8.290 nan 0.000 0.538 71 V N 1.442 121.348 119.914 -0.013 0.000 2.326 71 V HA 0.382 4.502 4.120 0.000 0.000 0.281 71 V C 1.444 177.540 176.094 0.004 0.000 1.015 71 V CA 0.092 62.386 62.300 -0.010 0.000 0.823 71 V CB 1.374 33.183 31.823 -0.024 0.000 1.009 71 V HN 0.397 nan 8.190 nan 0.000 0.436 72 K N 3.640 124.050 120.400 0.018 0.000 2.001 72 K HA -0.135 4.185 4.320 0.000 0.000 0.214 72 K C 0.867 177.483 176.600 0.026 0.000 1.050 72 K CA 1.435 57.736 56.287 0.024 0.000 0.934 72 K CB 0.221 32.742 32.500 0.034 0.000 0.718 72 K HN 0.776 nan 8.250 nan 0.000 0.443 73 E N 2.239 122.462 120.200 0.039 0.000 2.408 73 E HA 0.008 4.358 4.350 0.000 0.000 0.259 73 E C -0.439 176.174 176.600 0.021 0.000 1.110 73 E CA 0.044 56.466 56.400 0.037 0.000 0.929 73 E CB 0.339 30.073 29.700 0.057 0.000 0.971 73 E HN 0.357 nan 8.360 nan 0.000 0.438 74 D N -0.298 120.116 120.400 0.024 0.000 2.332 74 D HA 0.175 4.815 4.640 0.000 0.000 0.252 74 D C 1.056 177.361 176.300 0.008 0.000 1.050 74 D CA -0.820 53.191 54.000 0.020 0.000 0.970 74 D CB 0.829 41.654 40.800 0.041 0.000 1.141 74 D HN 0.079 nan 8.370 nan 0.000 0.485 75 V N 0.746 120.652 119.914 -0.013 0.000 2.278 75 V HA -0.273 3.847 4.120 0.000 0.000 0.251 75 V C 2.161 178.241 176.094 -0.024 0.000 1.062 75 V CA 1.680 63.956 62.300 -0.040 0.000 1.038 75 V CB -0.529 31.240 31.823 -0.091 0.000 0.646 75 V HN 0.568 nan 8.190 nan 0.000 0.447 76 V N -0.702 119.213 119.914 0.002 0.000 2.515 76 V HA -0.242 3.878 4.120 0.000 0.000 0.250 76 V C 2.307 178.421 176.094 0.034 0.000 1.058 76 V CA 1.923 64.237 62.300 0.023 0.000 1.064 76 V CB -0.678 31.203 31.823 0.096 0.000 0.675 76 V HN 0.595 nan 8.190 nan 0.000 0.461 77 E N 0.063 120.286 120.200 0.037 0.000 2.107 77 E HA -0.118 4.232 4.350 0.000 0.000 0.191 77 E C 2.158 178.782 176.600 0.039 0.000 0.982 77 E CA 1.195 57.618 56.400 0.039 0.000 0.809 77 E CB -0.096 29.628 29.700 0.039 0.000 0.756 77 E HN 0.621 nan 8.360 nan 0.000 0.459 78 I N 0.972 121.560 120.570 0.030 0.000 2.202 78 I HA -0.228 3.942 4.170 0.000 0.000 0.242 78 I C 2.440 178.574 176.117 0.029 0.000 1.091 78 I CA 0.718 62.036 61.300 0.031 0.000 1.368 78 I CB -0.514 37.492 38.000 0.009 0.000 1.058 78 I HN 0.168 nan 8.210 nan 0.000 0.410 79 I N -0.325 120.254 120.570 0.014 0.000 2.530 79 I HA -0.235 3.935 4.170 0.000 0.000 0.257 79 I C 2.283 178.413 176.117 0.021 0.000 1.179 79 I CA 1.660 62.968 61.300 0.012 0.000 1.440 79 I CB -0.689 37.304 38.000 -0.011 0.000 1.087 79 I HN 0.183 nan 8.210 nan 0.000 0.440 80 L N 0.714 121.952 121.223 0.027 0.000 2.068 80 L HA -0.110 4.230 4.340 0.000 0.000 0.204 80 L C 2.221 179.112 176.870 0.036 0.000 1.076 80 L CA 1.508 56.366 54.840 0.031 0.000 0.753 80 L CB -0.369 41.711 42.059 0.036 0.000 0.910 80 L HN 0.257 nan 8.230 nan 0.000 0.439 81 N N -0.395 118.333 118.700 0.048 0.000 2.289 81 N HA -0.194 4.546 4.740 0.000 0.000 0.184 81 N C 1.770 177.318 175.510 0.062 0.000 1.016 81 N CA 0.994 54.081 53.050 0.061 0.000 0.872 81 N CB -0.094 38.444 38.487 0.085 0.000 0.973 81 N HN 0.293 nan 8.380 nan 0.000 0.433 82 L N 0.629 121.888 121.223 0.059 0.000 2.156 82 L HA -0.093 4.247 4.340 0.000 0.000 0.208 82 L C 1.653 178.547 176.870 0.041 0.000 1.095 82 L CA 1.070 55.950 54.840 0.068 0.000 0.770 82 L CB -0.085 42.017 42.059 0.073 0.000 0.914 82 L HN 0.171 nan 8.230 nan 0.000 0.439 83 K N -0.468 119.946 120.400 0.022 0.000 2.280 83 K HA -0.225 4.095 4.320 0.000 0.000 0.202 83 K C 1.753 178.358 176.600 0.009 0.000 1.047 83 K CA 0.995 57.281 56.287 -0.001 0.000 0.942 83 K CB 0.003 32.497 32.500 -0.011 0.000 0.739 83 K HN 0.104 nan 8.250 nan 0.000 0.457 84 E N 0.765 120.981 120.200 0.028 0.000 2.285 84 E HA -0.027 4.323 4.350 0.000 0.000 0.194 84 E C -0.130 176.493 176.600 0.037 0.000 0.997 84 E CA 0.073 56.493 56.400 0.033 0.000 0.845 84 E CB 0.126 29.851 29.700 0.043 0.000 0.782 84 E HN 0.052 nan 8.360 nan 0.000 0.491 85 L N 0.863 122.111 121.223 0.042 0.000 2.462 85 L HA 0.160 4.500 4.340 0.000 0.000 0.272 85 L C -0.589 176.293 176.870 0.020 0.000 1.166 85 L CA -0.000 54.865 54.840 0.043 0.000 0.880 85 L CB 1.120 43.214 42.059 0.059 0.000 1.142 85 L HN -0.135 nan 8.230 nan 0.000 0.473 86 V N 7.572 127.496 119.914 0.015 0.000 2.378 86 V HA 0.656 4.776 4.120 0.000 0.000 0.288 86 V C -0.382 175.696 176.094 -0.026 0.000 1.016 86 V CA -0.091 62.207 62.300 -0.003 0.000 0.840 86 V CB 1.594 33.422 31.823 0.010 0.000 0.994 86 V HN 0.824 nan 8.190 nan 0.000 0.431 87 V N 4.629 124.504 119.914 -0.065 0.000 3.096 87 V HA 0.803 4.923 4.120 0.000 0.000 0.319 87 V C -0.388 175.595 176.094 -0.186 0.000 1.103 87 V CA -1.025 61.217 62.300 -0.097 0.000 1.016 87 V CB 1.892 33.662 31.823 -0.089 0.000 1.090 87 V HN 1.080 nan 8.190 nan 0.000 0.449 88 R N 1.888 122.277 120.500 -0.185 0.000 2.531 88 R HA 0.487 4.827 4.340 0.000 0.000 0.293 88 R C -1.818 174.393 176.300 -0.148 0.000 1.124 88 R CA -0.477 55.473 56.100 -0.250 0.000 0.945 88 R CB 1.302 31.536 30.300 -0.111 0.000 1.195 88 R HN 0.806 nan 8.270 nan 0.000 0.433 89 F N 2.637 122.585 119.950 -0.003 0.000 2.408 89 F HA 0.448 4.975 4.527 0.000 0.000 0.325 89 F C 0.841 176.639 175.800 -0.004 0.000 1.082 89 F CA -1.188 56.807 58.000 -0.008 0.000 1.032 89 F CB 0.790 39.781 39.000 -0.015 0.000 1.259 89 F HN 0.269 nan 8.300 nan 0.000 0.503 90 L N 0.020 121.384 121.223 0.235 0.000 2.416 90 L HA 0.216 4.556 4.340 0.000 0.000 0.216 90 L C -0.016 176.926 176.870 0.121 0.000 1.098 90 L CA 0.558 55.477 54.840 0.132 0.000 0.840 90 L CB -0.186 41.922 42.059 0.081 0.000 0.981 90 L HN 0.746 nan 8.230 nan 0.000 0.462 91 N N -2.130 116.647 118.700 0.129 0.000 2.396 91 N HA 0.264 5.004 4.740 0.000 0.000 0.275 91 N C -2.231 173.302 175.510 0.038 0.000 1.218 91 N CA -1.400 51.692 53.050 0.070 0.000 0.812 91 N CB 1.996 40.501 38.487 0.030 0.000 1.592 91 N HN -0.404 nan 8.380 nan 0.000 0.480 92 P HA -0.246 nan 4.420 nan 0.000 0.220 92 P C 1.128 178.384 177.300 -0.074 0.000 1.155 92 P CA 1.506 64.597 63.100 -0.014 0.000 0.880 92 P CB 0.146 31.840 31.700 -0.009 0.000 0.790 93 S N -1.446 114.213 115.700 -0.069 0.000 2.444 93 S HA -0.174 4.296 4.470 0.000 0.000 0.244 93 S C 0.704 175.207 174.600 -0.162 0.000 1.025 93 S CA 0.931 59.076 58.200 -0.091 0.000 0.995 93 S CB -0.953 62.208 63.200 -0.064 0.000 0.781 93 S HN -0.006 nan 8.310 nan 0.000 0.496 94 L N 1.950 123.020 121.223 -0.255 0.000 2.314 94 L HA 0.400 4.740 4.340 0.000 0.000 0.275 94 L C 1.015 177.458 176.870 -0.711 0.000 1.068 94 L CA -0.242 54.293 54.840 -0.509 0.000 0.894 94 L CB 1.197 42.859 42.059 -0.661 0.000 1.275 94 L HN 0.147 nan 8.230 nan 0.000 0.432 95 Q N 0.405 119.948 119.800 -0.428 0.000 2.287 95 Q HA 0.085 4.425 4.340 0.000 0.000 0.201 95 Q C 0.664 176.501 176.000 -0.271 0.000 0.946 95 Q CA 0.711 56.335 55.803 -0.299 0.000 0.868 95 Q CB 0.572 29.218 28.738 -0.154 0.000 0.967 95 Q HN 0.581 nan 8.270 nan 0.000 0.516 96 T N -0.089 114.327 114.554 -0.231 0.000 2.930 96 T HA 0.503 4.853 4.350 0.000 0.000 0.313 96 T C -1.130 173.485 174.700 -0.141 0.000 1.019 96 T CA -0.623 61.396 62.100 -0.135 0.000 1.004 96 T CB 0.932 69.757 68.868 -0.071 0.000 0.987 96 T HN -0.121 nan 8.240 nan 0.000 0.456 97 V N 5.271 125.112 119.914 -0.122 0.000 2.370 97 V HA 0.453 4.573 4.120 0.000 0.000 0.283 97 V C 0.579 176.653 176.094 -0.034 0.000 1.023 97 V CA -0.665 61.584 62.300 -0.086 0.000 0.857 97 V CB 1.676 33.456 31.823 -0.071 0.000 0.985 97 V HN 1.002 nan 8.190 nan 0.000 0.443 98 T N 6.905 121.442 114.554 -0.028 0.000 2.727 98 T HA 0.493 4.843 4.350 0.000 0.000 0.298 98 T C -0.241 174.454 174.700 -0.008 0.000 0.942 98 T CA -0.298 61.798 62.100 -0.006 0.000 0.997 98 T CB 0.389 69.267 68.868 0.016 0.000 0.917 98 T HN 0.206 nan 8.240 nan 0.000 0.487 99 L N 4.225 125.405 121.223 -0.071 0.000 2.326 99 L HA 0.483 4.823 4.340 0.000 0.000 0.278 99 L C -0.129 176.883 176.870 0.237 0.000 1.092 99 L CA -0.089 54.670 54.840 -0.134 0.000 0.810 99 L CB 0.582 42.160 42.059 -0.802 0.000 1.153 99 L HN 0.497 nan 8.230 nan 0.000 0.439 100 L N 4.281 125.739 121.223 0.390 0.000 2.342 100 L HA 0.696 5.036 4.340 0.000 0.000 0.271 100 L C -0.743 176.327 176.870 0.333 0.000 1.008 100 L CA -0.192 54.868 54.840 0.367 0.000 0.818 100 L CB 1.803 43.966 42.059 0.173 0.000 1.296 100 L HN 0.428 nan 8.230 nan 0.000 0.427 101 L N 3.050 124.275 121.223 0.004 0.000 2.565 101 L HA 0.503 4.843 4.340 0.000 0.000 0.261 101 L C -1.491 175.258 176.870 -0.202 0.000 0.932 101 L CA -0.555 54.119 54.840 -0.277 0.000 0.878 101 L CB 1.975 43.472 42.059 -0.937 0.000 1.333 101 L HN 0.626 nan 8.230 nan 0.000 0.409 102 K N 3.930 124.237 120.400 -0.154 0.000 2.601 102 K HA 0.808 5.128 4.320 0.000 0.000 0.249 102 K C -1.830 174.702 176.600 -0.112 0.000 0.966 102 K CA -0.297 55.918 56.287 -0.121 0.000 0.827 102 K CB 2.050 34.506 32.500 -0.075 0.000 1.178 102 K HN 0.651 nan 8.250 nan 0.000 0.437 103 A N 3.481 126.230 122.820 -0.118 0.000 2.435 103 A HA 0.625 4.945 4.320 0.000 0.000 0.304 103 A C -1.299 176.237 177.584 -0.081 0.000 1.064 103 A CA -0.657 51.321 52.037 -0.098 0.000 0.727 103 A CB 1.743 20.672 19.000 -0.117 0.000 1.284 103 A HN 0.731 nan 8.150 nan 0.000 0.415 104 E N 0.235 120.398 120.200 -0.062 0.000 2.392 104 E HA 0.592 4.942 4.350 0.000 0.000 0.269 104 E C 0.462 177.036 176.600 -0.042 0.000 0.924 104 E CA 0.342 56.712 56.400 -0.051 0.000 0.784 104 E CB 2.179 31.853 29.700 -0.042 0.000 1.292 104 E HN 1.815 nan 8.360 nan 0.000 0.447 105 G N 2.229 111.008 108.800 -0.036 0.000 2.641 105 G HA2 -0.230 3.730 3.960 0.000 0.000 0.254 105 G HA3 -0.230 3.730 3.960 0.000 0.000 0.254 105 G C -2.150 172.734 174.900 -0.028 0.000 1.315 105 G CA -0.443 44.640 45.100 -0.028 0.000 0.907 105 G HN 0.481 nan 8.290 nan 0.000 0.572 106 P HA 0.118 nan 4.420 nan 0.000 0.292 106 P C 0.097 177.386 177.300 -0.019 0.000 1.493 106 P CA 1.304 64.395 63.100 -0.016 0.000 0.786 106 P CB -0.751 30.943 31.700 -0.011 0.000 1.716 107 K N -1.072 119.310 120.400 -0.029 0.000 2.267 107 K HA 0.481 4.801 4.320 0.000 0.000 0.246 107 K C -0.593 175.978 176.600 -0.049 0.000 0.954 107 K CA -0.991 55.274 56.287 -0.036 0.000 0.824 107 K CB 2.096 34.570 32.500 -0.044 0.000 1.167 107 K HN -0.059 nan 8.250 nan 0.000 0.431 108 E N 1.576 121.745 120.200 -0.051 0.000 2.229 108 E HA 0.160 4.510 4.350 0.000 0.000 0.283 108 E C -0.694 175.821 176.600 -0.142 0.000 1.030 108 E CA -0.916 55.433 56.400 -0.085 0.000 0.836 108 E CB 1.621 31.296 29.700 -0.042 0.000 1.068 108 E HN 0.275 nan 8.360 nan 0.000 0.401 109 V N 4.433 124.215 119.914 -0.220 0.000 2.368 109 V HA 0.173 4.293 4.120 0.000 0.000 0.266 109 V C 0.257 176.203 176.094 -0.247 0.000 1.045 109 V CA -0.406 61.763 62.300 -0.217 0.000 0.899 109 V CB 0.158 31.849 31.823 -0.219 0.000 1.006 109 V HN 0.558 nan 8.190 nan 0.000 0.470 110 K N 2.795 123.100 120.400 -0.158 0.000 2.211 110 K HA 0.701 5.021 4.320 0.000 0.000 0.237 110 K C 1.260 177.832 176.600 -0.047 0.000 1.002 110 K CA -0.333 55.896 56.287 -0.097 0.000 0.885 110 K CB 1.737 34.212 32.500 -0.042 0.000 1.136 110 K HN 0.532 nan 8.250 nan 0.000 0.448 111 A N 1.243 124.087 122.820 0.040 0.000 2.125 111 A HA -0.154 4.166 4.320 0.000 0.000 0.219 111 A C 1.819 179.513 177.584 0.184 0.000 1.156 111 A CA 1.183 53.321 52.037 0.168 0.000 0.671 111 A CB -0.558 18.552 19.000 0.184 0.000 0.794 111 A HN 0.759 nan 8.150 nan 0.000 0.459 112 R N -0.438 120.115 120.500 0.089 0.000 2.235 112 R HA -0.071 4.269 4.340 0.000 0.000 0.213 112 R C 0.105 176.445 176.300 0.067 0.000 1.059 112 R CA 1.497 57.647 56.100 0.082 0.000 0.997 112 R CB -0.640 29.688 30.300 0.047 0.000 0.884 112 R HN 0.267 nan 8.270 nan 0.000 0.462 113 D N 0.437 120.843 120.400 0.010 0.000 2.363 113 D HA 0.056 4.696 4.640 0.000 0.000 0.220 113 D C -0.340 175.925 176.300 -0.059 0.000 0.994 113 D CA 0.386 54.355 54.000 -0.053 0.000 0.890 113 D CB -0.102 40.620 40.800 -0.130 0.000 0.906 113 D HN 0.091 nan 8.370 nan 0.000 0.530 114 F N 1.025 120.972 119.950 -0.005 0.000 2.495 114 F HA 0.103 4.630 4.527 0.000 0.000 0.365 114 F C 0.537 176.341 175.800 0.006 0.000 1.090 114 F CA -1.299 56.702 58.000 0.001 0.000 1.235 114 F CB 0.504 39.510 39.000 0.010 0.000 1.119 114 F HN -0.156 nan 8.300 nan 0.000 0.562 115 L N 4.691 126.057 121.223 0.237 0.000 2.513 115 L HA 0.331 4.671 4.340 0.000 0.000 0.272 115 L C -2.577 174.372 176.870 0.133 0.000 1.187 115 L CA -1.851 53.072 54.840 0.139 0.000 0.895 115 L CB -1.062 41.058 42.059 0.101 0.000 1.147 115 L HN 0.272 nan 8.230 nan 0.000 0.483 116 P HA 0.175 nan 4.420 nan 0.000 0.266 116 P C -0.747 176.584 177.300 0.052 0.000 1.195 116 P CA -0.161 62.979 63.100 0.068 0.000 0.768 116 P CB 0.805 32.536 31.700 0.052 0.000 0.838 117 V N 2.303 122.241 119.914 0.040 0.000 2.604 117 V HA 0.407 4.527 4.120 0.000 0.000 0.305 117 V C 1.273 177.384 176.094 0.029 0.000 1.043 117 V CA -0.139 62.178 62.300 0.029 0.000 0.888 117 V CB 1.244 33.079 31.823 0.019 0.000 0.995 117 V HN 0.713 nan 8.190 nan 0.000 0.429 118 A N 2.770 125.603 122.820 0.021 0.000 1.873 118 A HA -0.237 4.083 4.320 0.000 0.000 0.219 118 A C 1.544 179.145 177.584 0.028 0.000 1.269 118 A CA 2.597 54.646 52.037 0.020 0.000 0.671 118 A CB -0.457 18.549 19.000 0.011 0.000 0.842 118 A HN 0.864 nan 8.150 nan 0.000 0.460 119 D N -1.357 119.061 120.400 0.029 0.000 2.339 119 D HA 0.243 4.883 4.640 0.000 0.000 0.217 119 D C -0.215 176.140 176.300 0.092 0.000 1.050 119 D CA 0.167 54.196 54.000 0.048 0.000 0.856 119 D CB 0.432 41.252 40.800 0.033 0.000 0.922 119 D HN 0.137 nan 8.370 nan 0.000 0.518 120 V N 0.655 120.621 119.914 0.087 0.000 2.630 120 V HA 0.304 4.424 4.120 0.000 0.000 0.305 120 V C -0.517 175.617 176.094 0.067 0.000 1.046 120 V CA -0.587 61.785 62.300 0.121 0.000 0.934 120 V CB 2.620 34.524 31.823 0.135 0.000 1.003 120 V HN -0.064 nan 8.190 nan 0.000 0.451 121 E N 4.157 124.387 120.200 0.051 0.000 2.293 121 E HA 0.528 4.878 4.350 0.000 0.000 0.270 121 E C -1.805 174.799 176.600 0.008 0.000 0.879 121 E CA -0.814 55.602 56.400 0.027 0.000 0.756 121 E CB 1.953 31.667 29.700 0.024 0.000 1.208 121 E HN 0.553 nan 8.360 nan 0.000 0.428 122 I N 4.895 125.474 120.570 0.015 0.000 2.330 122 I HA 0.140 4.310 4.170 0.000 0.000 0.286 122 I C 1.063 177.195 176.117 0.024 0.000 1.025 122 I CA -0.334 60.974 61.300 0.014 0.000 1.197 122 I CB 1.148 39.170 38.000 0.036 0.000 1.358 122 I HN 0.588 nan 8.210 nan 0.000 0.467 123 M N 2.407 122.016 119.600 0.015 0.000 2.492 123 M HA 0.065 4.545 4.480 0.000 0.000 0.262 123 M C 0.844 177.165 176.300 0.035 0.000 1.090 123 M CA 0.790 56.104 55.300 0.023 0.000 1.110 123 M CB -0.763 31.848 32.600 0.017 0.000 1.407 123 M HN 0.535 nan 8.290 nan 0.000 0.470 124 N N 1.350 120.073 118.700 0.039 0.000 3.025 124 N HA 0.174 4.914 4.740 0.000 0.000 0.315 124 N C -2.092 173.456 175.510 0.063 0.000 1.511 124 N CA -1.880 51.200 53.050 0.050 0.000 1.097 124 N CB 0.489 39.005 38.487 0.049 0.000 1.395 124 N HN -0.008 nan 8.380 nan 0.000 0.511 125 P HA -0.042 nan 4.420 nan 0.000 0.213 125 P C 0.730 178.065 177.300 0.058 0.000 1.170 125 P CA 1.059 64.197 63.100 0.064 0.000 0.893 125 P CB 0.375 32.107 31.700 0.052 0.000 0.784 126 D N -1.158 119.272 120.400 0.051 0.000 2.378 126 D HA -0.023 4.617 4.640 0.000 0.000 0.222 126 D C 0.547 176.884 176.300 0.062 0.000 0.980 126 D CA -0.022 54.007 54.000 0.049 0.000 0.907 126 D CB -0.745 40.083 40.800 0.047 0.000 0.899 126 D HN -0.007 nan 8.370 nan 0.000 0.527 127 L N 0.465 121.729 121.223 0.069 0.000 2.529 127 L HA 0.074 4.414 4.340 0.000 0.000 0.287 127 L C -0.232 176.696 176.870 0.097 0.000 1.241 127 L CA 0.153 55.045 54.840 0.086 0.000 0.857 127 L CB 0.342 42.451 42.059 0.083 0.000 1.113 127 L HN 0.019 nan 8.230 nan 0.000 0.504 128 H N 4.072 123.157 119.070 0.025 0.000 2.652 128 H HA 0.358 4.914 4.556 0.000 0.000 0.298 128 H C 0.537 175.873 175.328 0.013 0.000 1.076 128 H CA -0.578 55.479 56.048 0.014 0.000 1.360 128 H CB 0.692 30.460 29.762 0.009 0.000 1.421 128 H HN 0.682 nan 8.280 nan 0.000 0.464 129 I N 3.379 123.810 120.570 -0.232 0.000 2.512 129 I HA 0.288 4.458 4.170 0.000 0.000 0.247 129 I C 0.932 176.966 176.117 -0.137 0.000 1.094 129 I CA 0.935 62.168 61.300 -0.111 0.000 1.427 129 I CB -0.825 37.097 38.000 -0.130 0.000 1.149 129 I HN 0.645 nan 8.210 nan 0.000 0.438 130 A N 0.231 122.796 122.820 -0.424 0.000 2.601 130 A HA 0.596 4.916 4.320 0.000 0.000 0.291 130 A C -0.701 176.778 177.584 -0.174 0.000 1.075 130 A CA -0.312 51.637 52.037 -0.147 0.000 0.671 130 A CB 0.815 19.770 19.000 -0.075 0.000 1.277 130 A HN 0.160 nan 8.150 nan 0.000 0.417 131 T N 0.106 114.700 114.554 0.065 0.000 2.842 131 T HA 0.607 4.957 4.350 0.000 0.000 0.308 131 T C -0.776 173.934 174.700 0.016 0.000 1.041 131 T CA -0.376 61.764 62.100 0.066 0.000 0.964 131 T CB 0.160 69.115 68.868 0.145 0.000 0.972 131 T HN 0.410 nan 8.240 nan 0.000 0.460 132 L N 3.095 124.307 121.223 -0.017 0.000 2.312 132 L HA 0.464 4.804 4.340 0.000 0.000 0.281 132 L C 1.415 178.278 176.870 -0.013 0.000 1.070 132 L CA -0.126 54.700 54.840 -0.023 0.000 0.805 132 L CB 1.224 43.257 42.059 -0.044 0.000 1.174 132 L HN 0.814 nan 8.230 nan 0.000 0.434 133 E N 2.288 122.482 120.200 -0.010 0.000 2.041 133 E HA 0.121 4.471 4.350 0.000 0.000 0.202 133 E C -0.408 176.186 176.600 -0.010 0.000 0.945 133 E CA 0.363 56.759 56.400 -0.006 0.000 0.878 133 E CB 0.521 30.219 29.700 -0.003 0.000 0.886 133 E HN 0.556 nan 8.360 nan 0.000 0.487 134 E N -1.509 118.684 120.200 -0.011 0.000 2.343 134 E HA 0.297 4.647 4.350 0.000 0.000 0.278 134 E C -0.591 176.000 176.600 -0.015 0.000 0.910 134 E CA 0.046 56.439 56.400 -0.012 0.000 0.757 134 E CB 1.820 31.514 29.700 -0.009 0.000 1.218 134 E HN 0.632 nan 8.360 nan 0.000 0.435 135 G N 1.923 110.713 108.800 -0.017 0.000 2.258 135 G HA2 -0.276 3.684 3.960 0.000 0.000 0.274 135 G HA3 -0.276 3.684 3.960 0.000 0.000 0.274 135 G C 0.520 175.406 174.900 -0.024 0.000 1.021 135 G CA 0.406 45.495 45.100 -0.019 0.000 0.798 135 G HN 0.568 nan 8.290 nan 0.000 0.507 136 G N 0.209 108.993 108.800 -0.027 0.000 2.391 136 G HA2 0.540 4.500 3.960 0.000 0.000 0.305 136 G HA3 0.540 4.500 3.960 0.000 0.000 0.305 136 G C 0.282 175.155 174.900 -0.045 0.000 1.072 136 G CA -0.703 44.376 45.100 -0.034 0.000 1.016 136 G HN 0.406 nan 8.290 nan 0.000 0.418 137 R N 3.157 123.628 120.500 -0.049 0.000 2.239 137 R HA 0.349 4.689 4.340 0.000 0.000 0.332 137 R C -1.406 174.848 176.300 -0.077 0.000 0.988 137 R CA -0.983 55.081 56.100 -0.059 0.000 0.859 137 R CB 1.698 31.968 30.300 -0.051 0.000 1.148 137 R HN 0.275 nan 8.270 nan 0.000 0.482 138 L N 3.818 124.987 121.223 -0.090 0.000 2.372 138 L HA 0.343 4.683 4.340 0.000 0.000 0.273 138 L C -0.884 175.909 176.870 -0.129 0.000 0.989 138 L CA -0.785 53.987 54.840 -0.113 0.000 0.841 138 L CB 1.419 43.410 42.059 -0.114 0.000 1.225 138 L HN 0.633 nan 8.230 nan 0.000 0.414 139 N N 5.428 124.041 118.700 -0.144 0.000 2.504 139 N HA 0.714 5.454 4.740 0.000 0.000 0.280 139 N C -0.985 174.419 175.510 -0.178 0.000 1.052 139 N CA -0.641 52.324 53.050 -0.141 0.000 0.887 139 N CB 1.249 39.670 38.487 -0.111 0.000 1.323 139 N HN 0.572 nan 8.380 nan 0.000 0.509 140 M N 0.039 119.557 119.600 -0.137 0.000 2.719 140 M HA 0.676 5.156 4.480 0.000 0.000 0.291 140 M C -1.510 174.810 176.300 0.033 0.000 1.264 140 M CA -0.621 54.615 55.300 -0.105 0.000 0.811 140 M CB 2.449 34.997 32.600 -0.086 0.000 1.756 140 M HN 0.275 nan 8.290 nan 0.000 0.464 141 E N 1.686 121.953 120.200 0.111 0.000 2.316 141 E HA 0.439 4.789 4.350 0.000 0.000 0.254 141 E C -1.232 175.481 176.600 0.188 0.000 0.902 141 E CA -0.869 55.645 56.400 0.190 0.000 0.801 141 E CB 2.543 32.367 29.700 0.207 0.000 1.270 141 E HN 0.606 nan 8.360 nan 0.000 0.414 142 V N 1.596 121.642 119.914 0.220 0.000 2.350 142 V HA 0.542 4.662 4.120 0.000 0.000 0.276 142 V C 0.011 176.137 176.094 0.053 0.000 1.028 142 V CA -0.798 61.590 62.300 0.147 0.000 0.860 142 V CB 1.188 33.146 31.823 0.225 0.000 0.990 142 V HN 0.583 nan 8.190 nan 0.000 0.453 143 R N 4.590 125.114 120.500 0.041 0.000 2.774 143 R HA 0.665 5.005 4.340 0.000 0.000 0.269 143 R C -0.963 175.351 176.300 0.025 0.000 1.068 143 R CA 0.172 56.283 56.100 0.018 0.000 1.180 143 R CB 1.160 31.462 30.300 0.003 0.000 1.077 143 R HN 0.747 nan 8.270 nan 0.000 0.513 144 V N 2.727 122.672 119.914 0.051 0.000 2.817 144 V HA 0.345 4.465 4.120 0.000 0.000 0.303 144 V C -1.298 174.920 176.094 0.207 0.000 1.151 144 V CA -0.786 61.590 62.300 0.127 0.000 0.929 144 V CB 2.228 34.129 31.823 0.130 0.000 1.030 144 V HN 0.918 nan 8.190 nan 0.000 0.427 145 D N 1.478 122.056 120.400 0.297 0.000 2.566 145 D HA 0.581 5.221 4.640 0.000 0.000 0.254 145 D C -0.674 175.835 176.300 0.349 0.000 1.090 145 D CA -0.740 53.434 54.000 0.290 0.000 1.034 145 D CB 1.814 42.737 40.800 0.206 0.000 1.434 145 D HN 0.480 nan 8.370 nan 0.000 0.509 146 R N 0.490 121.110 120.500 0.200 0.000 2.288 146 R HA 0.703 5.043 4.340 0.000 0.000 0.326 146 R C -0.519 175.547 176.300 -0.389 0.000 0.959 146 R CA -0.359 55.766 56.100 0.041 0.000 0.834 146 R CB 0.502 30.971 30.300 0.283 0.000 1.157 146 R HN 0.571 nan 8.270 nan 0.000 0.470 147 G N 1.605 109.824 108.800 -0.969 0.000 2.911 147 G HA2 0.545 4.505 3.960 0.000 0.000 0.299 147 G HA3 0.545 4.505 3.960 0.000 0.000 0.299 147 G C -1.652 172.776 174.900 -0.786 0.000 1.283 147 G CA -0.371 44.006 45.100 -1.205 0.000 0.805 147 G HN 0.365 nan 8.290 nan 0.000 0.548 148 V N 0.053 119.734 119.914 -0.388 0.000 2.808 148 V HA 0.781 4.901 4.120 0.000 0.000 0.308 148 V C 0.878 177.143 176.094 0.285 0.000 1.099 148 V CA 0.689 63.006 62.300 0.029 0.000 0.920 148 V CB 0.795 32.627 31.823 0.014 0.000 1.014 148 V HN 2.364 nan 8.190 nan 0.000 0.425 149 G N 3.464 112.451 108.800 0.312 0.000 2.553 149 G HA2 -0.258 3.702 3.960 0.000 0.000 0.242 149 G HA3 -0.258 3.702 3.960 0.000 0.000 0.242 149 G C -0.886 174.208 174.900 0.322 0.000 1.277 149 G CA 0.574 45.846 45.100 0.287 0.000 0.910 149 G HN 1.455 nan 8.290 nan 0.000 0.576 150 Y N -0.194 120.166 120.300 0.101 0.000 2.335 150 Y HA 0.609 5.159 4.550 0.000 0.000 0.338 150 Y C -0.127 175.767 175.900 -0.010 0.000 0.977 150 Y CA -0.803 57.293 58.100 -0.006 0.000 1.114 150 Y CB 1.877 40.325 38.460 -0.019 0.000 1.182 150 Y HN 0.567 nan 8.280 nan 0.000 0.463 151 V N 8.821 128.465 119.914 -0.451 0.000 2.419 151 V HA 0.329 4.450 4.120 0.000 0.000 0.287 151 V C -2.374 173.344 176.094 -0.627 0.000 1.017 151 V CA -2.135 59.974 62.300 -0.317 0.000 0.844 151 V CB 1.368 33.121 31.823 -0.117 0.000 1.011 151 V HN 0.740 nan 8.190 nan 0.000 0.429 152 P HA 0.050 nan 4.420 nan 0.000 0.265 152 P C 0.863 177.888 177.300 -0.458 0.000 1.187 152 P CA 0.243 63.161 63.100 -0.303 0.000 0.766 152 P CB 0.844 32.553 31.700 0.016 0.000 0.820 153 A N 3.357 125.974 122.820 -0.339 0.000 2.084 153 A HA -0.242 4.078 4.320 0.000 0.000 0.221 153 A C 1.789 179.340 177.584 -0.055 0.000 1.161 153 A CA 1.762 53.680 52.037 -0.198 0.000 0.653 153 A CB -0.939 18.085 19.000 0.039 0.000 0.802 153 A HN 0.592 nan 8.150 nan 0.000 0.457 154 E N -0.369 119.796 120.200 -0.058 0.000 2.072 154 E HA -0.101 4.249 4.350 0.000 0.000 0.190 154 E C 2.067 178.672 176.600 0.008 0.000 0.982 154 E CA 0.930 57.337 56.400 0.013 0.000 0.803 154 E CB -0.047 29.668 29.700 0.025 0.000 0.755 154 E HN 0.300 nan 8.360 nan 0.000 0.453 155 K N 0.445 120.806 120.400 -0.066 0.000 2.026 155 K HA -0.153 4.167 4.320 0.000 0.000 0.208 155 K C 2.170 178.798 176.600 0.045 0.000 1.048 155 K CA 1.859 58.129 56.287 -0.028 0.000 0.929 155 K CB -0.355 32.109 32.500 -0.059 0.000 0.713 155 K HN 0.582 nan 8.250 nan 0.000 0.439 156 H N -1.994 117.089 119.070 0.021 0.000 2.370 156 H HA 0.137 4.693 4.556 0.000 0.000 0.304 156 H C 0.734 176.073 175.328 0.019 0.000 1.055 156 H CA 0.331 56.395 56.048 0.027 0.000 1.373 156 H CB -0.250 29.534 29.762 0.037 0.000 1.423 156 H HN 0.166 nan 8.280 nan 0.000 0.533 157 G N 3.257 112.307 108.800 0.417 0.000 2.342 157 G HA2 -0.232 3.728 3.960 0.000 0.000 0.267 157 G HA3 -0.232 3.728 3.960 0.000 0.000 0.267 157 G C -0.258 174.649 174.900 0.011 0.000 0.922 157 G CA 0.198 45.395 45.100 0.163 0.000 1.342 157 G HN 0.326 nan 8.290 nan 0.000 0.430 158 I N 0.865 121.351 120.570 -0.139 0.000 2.575 158 I HA 0.248 4.418 4.170 0.000 0.000 0.285 158 I C 0.876 176.942 176.117 -0.086 0.000 1.085 158 I CA 0.109 61.311 61.300 -0.163 0.000 1.403 158 I CB 1.318 39.148 38.000 -0.285 0.000 1.409 158 I HN 0.399 nan 8.210 nan 0.000 0.557 159 K N 4.851 125.210 120.400 -0.069 0.000 2.679 159 K HA 0.254 4.574 4.320 0.000 0.000 0.188 159 K C -0.340 176.218 176.600 -0.069 0.000 1.055 159 K CA -0.460 55.791 56.287 -0.060 0.000 1.006 159 K CB 1.101 33.576 32.500 -0.043 0.000 1.317 159 K HN 0.332 nan 8.250 nan 0.000 0.584 160 D N 1.142 121.494 120.400 -0.081 0.000 2.146 160 D HA -0.018 4.622 4.640 0.000 0.000 0.209 160 D C 0.264 176.484 176.300 -0.133 0.000 0.973 160 D CA 0.918 54.866 54.000 -0.086 0.000 0.860 160 D CB 0.329 41.090 40.800 -0.065 0.000 1.015 160 D HN 0.188 nan 8.370 nan 0.000 0.465 161 R N 0.372 120.748 120.500 -0.206 0.000 2.670 161 R HA 0.337 4.677 4.340 0.000 0.000 0.289 161 R C 1.403 177.543 176.300 -0.266 0.000 0.965 161 R CA -0.402 55.496 56.100 -0.337 0.000 0.899 161 R CB 1.831 31.679 30.300 -0.753 0.000 1.173 161 R HN -0.010 nan 8.270 nan 0.000 0.456 162 I N 0.249 120.695 120.570 -0.205 0.000 2.423 162 I HA -0.201 3.969 4.170 0.000 0.000 0.254 162 I C 0.548 176.614 176.117 -0.085 0.000 1.151 162 I CA 1.637 62.868 61.300 -0.114 0.000 1.421 162 I CB -0.133 37.821 38.000 -0.075 0.000 1.079 162 I HN 0.611 nan 8.210 nan 0.000 0.431 163 N N 1.089 119.715 118.700 -0.124 0.000 2.322 163 N HA 0.328 5.068 4.740 0.000 0.000 0.194 163 N C 0.607 176.170 175.510 0.090 0.000 1.126 163 N CA 0.019 53.083 53.050 0.022 0.000 0.845 163 N CB 0.319 38.894 38.487 0.148 0.000 0.976 163 N HN 0.486 nan 8.380 nan 0.000 0.475 164 A N 1.210 124.026 122.820 -0.007 0.000 2.346 164 A HA 0.482 4.802 4.320 0.000 0.000 0.252 164 A C 0.039 177.647 177.584 0.039 0.000 1.089 164 A CA -0.202 51.880 52.037 0.075 0.000 0.797 164 A CB 0.150 19.146 19.000 -0.006 0.000 1.047 164 A HN 0.314 nan 8.150 nan 0.000 0.494 165 I N -1.581 119.010 120.570 0.035 0.000 2.478 165 I HA 0.498 4.668 4.170 0.000 0.000 0.287 165 I C -2.967 173.149 176.117 -0.002 0.000 1.042 165 I CA -2.425 58.873 61.300 -0.003 0.000 1.067 165 I CB 1.972 39.943 38.000 -0.048 0.000 1.233 165 I HN 0.225 nan 8.210 nan 0.000 0.431 166 P HA 0.235 nan 4.420 nan 0.000 0.270 166 P C -0.664 176.682 177.300 0.077 0.000 1.223 166 P CA -0.171 62.952 63.100 0.037 0.000 0.785 166 P CB 1.048 32.810 31.700 0.104 0.000 0.923 167 V N -1.098 118.887 119.914 0.118 0.000 3.001 167 V HA 0.438 4.558 4.120 0.000 0.000 0.314 167 V C -0.420 175.706 176.094 0.054 0.000 1.099 167 V CA -1.059 61.277 62.300 0.061 0.000 0.989 167 V CB 1.856 33.688 31.823 0.014 0.000 1.040 167 V HN 0.336 nan 8.190 nan 0.000 0.434 168 D N 1.861 122.207 120.400 -0.089 0.000 2.424 168 D HA 0.415 5.055 4.640 0.000 0.000 0.244 168 D C 0.214 176.277 176.300 -0.396 0.000 1.134 168 D CA 0.272 54.095 54.000 -0.295 0.000 0.881 168 D CB 1.676 42.313 40.800 -0.271 0.000 1.191 168 D HN 0.953 nan 8.370 nan 0.000 0.445 169 A N 1.945 124.379 122.820 -0.643 0.000 2.302 169 A HA 0.404 4.724 4.320 0.000 0.000 0.295 169 A C 0.076 177.113 177.584 -0.912 0.000 1.235 169 A CA -0.731 50.779 52.037 -0.878 0.000 0.876 169 A CB 0.255 18.602 19.000 -1.087 0.000 1.133 169 A HN 0.367 nan 8.150 nan 0.000 0.533 170 V N 1.717 121.226 119.914 -0.674 0.000 2.239 170 V HA 0.354 4.474 4.120 0.000 0.000 0.267 170 V C -0.059 175.913 176.094 -0.203 0.000 1.056 170 V CA -0.216 61.895 62.300 -0.315 0.000 0.830 170 V CB -0.767 30.987 31.823 -0.115 0.000 1.090 170 V HN 0.750 nan 8.190 nan 0.000 0.459 171 F N 0.888 120.852 119.950 0.024 0.000 2.582 171 F HA 0.229 4.756 4.527 0.000 0.000 0.290 171 F C 1.889 177.710 175.800 0.035 0.000 1.115 171 F CA 0.228 58.243 58.000 0.026 0.000 1.445 171 F CB 0.021 39.040 39.000 0.031 0.000 1.126 171 F HN 0.472 nan 8.300 nan 0.000 0.574 172 S N 2.702 118.535 115.700 0.221 0.000 2.509 172 S HA 0.057 4.527 4.470 0.000 0.000 0.287 172 S C -1.521 173.151 174.600 0.119 0.000 1.248 172 S CA -1.117 57.173 58.200 0.151 0.000 1.089 172 S CB 0.602 63.877 63.200 0.125 0.000 0.900 172 S HN -0.092 nan 8.310 nan 0.000 0.496 173 P HA 0.009 nan 4.420 nan 0.000 0.223 173 P C -0.240 177.114 177.300 0.089 0.000 1.151 173 P CA 0.340 63.487 63.100 0.079 0.000 0.787 173 P CB -0.025 31.707 31.700 0.054 0.000 0.788 174 V N 1.439 121.411 119.914 0.097 0.000 2.427 174 V HA 0.127 4.247 4.120 0.000 0.000 0.268 174 V C 1.740 177.905 176.094 0.118 0.000 1.046 174 V CA 0.037 62.407 62.300 0.116 0.000 0.970 174 V CB 0.775 32.665 31.823 0.111 0.000 1.001 174 V HN 0.034 nan 8.190 nan 0.000 0.476 175 R N 3.418 124.001 120.500 0.139 0.000 2.052 175 R HA 0.124 4.464 4.340 0.000 0.000 0.226 175 R C 0.476 176.823 176.300 0.079 0.000 1.145 175 R CA 0.936 57.093 56.100 0.095 0.000 0.952 175 R CB 0.188 30.538 30.300 0.083 0.000 0.847 175 R HN 0.823 nan 8.270 nan 0.000 0.431 176 R N -0.872 119.721 120.500 0.156 0.000 2.680 176 R HA 0.499 4.839 4.340 0.000 0.000 0.269 176 R C -1.332 175.202 176.300 0.391 0.000 1.026 176 R CA -0.782 55.396 56.100 0.130 0.000 0.889 176 R CB 1.643 31.854 30.300 -0.149 0.000 1.241 176 R HN -0.198 nan 8.270 nan 0.000 0.463 177 V N 0.369 120.461 119.914 0.297 0.000 2.919 177 V HA 0.971 5.091 4.120 0.000 0.000 0.316 177 V C -0.558 175.765 176.094 0.381 0.000 1.077 177 V CA -0.464 62.050 62.300 0.357 0.000 0.977 177 V CB 1.814 33.774 31.823 0.228 0.000 1.039 177 V HN 1.049 nan 8.190 nan 0.000 0.441 178 A N 3.127 126.194 122.820 0.412 0.000 2.532 178 A HA 0.819 5.139 4.320 0.000 0.000 0.296 178 A C -1.382 176.401 177.584 0.331 0.000 1.058 178 A CA -0.441 51.798 52.037 0.336 0.000 0.729 178 A CB 1.349 20.624 19.000 0.458 0.000 1.285 178 A HN 1.467 nan 8.150 nan 0.000 0.396 179 F N 0.723 120.748 119.950 0.124 0.000 2.578 179 F HA 0.823 5.351 4.527 0.000 0.000 0.311 179 F C -0.735 175.112 175.800 0.078 0.000 1.094 179 F CA -0.689 57.367 58.000 0.093 0.000 0.923 179 F CB 1.716 40.760 39.000 0.072 0.000 1.230 179 F HN 0.536 nan 8.300 nan 0.000 0.450 180 Q N 2.873 122.824 119.800 0.252 0.000 2.365 180 Q HA 0.638 4.978 4.340 0.000 0.000 0.269 180 Q C -1.453 174.691 176.000 0.239 0.000 1.061 180 Q CA -1.228 54.646 55.803 0.118 0.000 0.816 180 Q CB 3.190 31.979 28.738 0.084 0.000 1.325 180 Q HN 0.685 nan 8.270 nan 0.000 0.446 181 V N 2.342 122.356 119.914 0.168 0.000 2.276 181 V HA 0.146 4.266 4.120 0.000 0.000 0.268 181 V C -0.255 175.897 176.094 0.096 0.000 1.032 181 V CA -0.553 61.852 62.300 0.174 0.000 0.810 181 V CB 0.714 32.670 31.823 0.221 0.000 1.060 181 V HN 0.697 nan 8.190 nan 0.000 0.446 182 E N 1.904 122.150 120.200 0.078 0.000 2.242 182 E HA 0.466 4.816 4.350 0.000 0.000 0.275 182 E C -1.063 175.565 176.600 0.047 0.000 1.002 182 E CA -0.972 55.459 56.400 0.051 0.000 0.841 182 E CB 1.468 31.193 29.700 0.042 0.000 1.109 182 E HN 0.410 nan 8.360 nan 0.000 0.394 183 D N 1.515 121.936 120.400 0.036 0.000 2.399 183 D HA 0.068 4.708 4.640 0.000 0.000 0.241 183 D C -0.246 176.071 176.300 0.029 0.000 1.133 183 D CA 0.534 54.553 54.000 0.032 0.000 0.890 183 D CB 1.448 42.262 40.800 0.024 0.000 1.201 183 D HN 0.439 nan 8.370 nan 0.000 0.432 184 T N -0.262 114.309 114.554 0.029 0.000 2.900 184 T HA 0.550 4.900 4.350 0.000 0.000 0.295 184 T C -1.106 173.607 174.700 0.022 0.000 1.044 184 T CA -1.119 60.995 62.100 0.024 0.000 0.995 184 T CB 1.069 69.952 68.868 0.025 0.000 1.072 184 T HN 0.419 nan 8.240 nan 0.000 0.473 185 R N 3.244 123.754 120.500 0.017 0.000 2.246 185 R HA 0.730 5.070 4.340 0.000 0.000 0.332 185 R C -1.438 174.871 176.300 0.015 0.000 0.974 185 R CA -0.727 55.382 56.100 0.016 0.000 0.837 185 R CB 0.415 30.722 30.300 0.012 0.000 1.145 185 R HN 0.363 nan 8.270 nan 0.000 0.467 186 L N 4.411 125.644 121.223 0.017 0.000 2.318 186 L HA 0.492 4.832 4.340 0.000 0.000 0.277 186 L C 1.232 178.110 176.870 0.014 0.000 1.008 186 L CA 0.553 55.403 54.840 0.016 0.000 0.846 186 L CB 1.595 43.665 42.059 0.019 0.000 1.220 186 L HN 0.997 nan 8.230 nan 0.000 0.423 187 G N 2.764 111.571 108.800 0.012 0.000 2.740 187 G HA2 -0.482 3.478 3.960 0.000 0.000 0.365 187 G HA3 -0.482 3.478 3.960 0.000 0.000 0.365 187 G C 0.952 175.858 174.900 0.010 0.000 1.135 187 G CA 1.390 46.496 45.100 0.010 0.000 0.948 187 G HN 0.606 nan 8.290 nan 0.000 0.629 188 Q N 0.577 120.384 119.800 0.011 0.000 1.891 188 Q HA 0.135 4.475 4.340 0.000 0.000 0.214 188 Q C 1.654 177.661 176.000 0.012 0.000 0.995 188 Q CA 1.541 57.351 55.803 0.011 0.000 0.866 188 Q CB -0.238 28.507 28.738 0.011 0.000 0.931 188 Q HN 0.530 nan 8.270 nan 0.000 0.422 189 R N 0.608 121.116 120.500 0.014 0.000 2.428 189 R HA 0.311 4.651 4.340 0.000 0.000 0.294 189 R C 0.809 177.119 176.300 0.017 0.000 1.000 189 R CA 0.131 56.240 56.100 0.015 0.000 0.960 189 R CB 1.194 31.504 30.300 0.018 0.000 1.076 189 R HN 0.371 nan 8.270 nan 0.000 0.475 190 T N 0.066 114.629 114.554 0.015 0.000 2.976 190 T HA -0.088 4.262 4.350 0.000 0.000 0.257 190 T C 0.507 175.218 174.700 0.018 0.000 1.051 190 T CA 0.476 62.585 62.100 0.015 0.000 1.141 190 T CB -0.071 68.804 68.868 0.012 0.000 0.881 190 T HN 0.646 nan 8.240 nan 0.000 0.461 191 D N 3.112 123.522 120.400 0.017 0.000 2.426 191 D HA 0.084 4.724 4.640 0.000 0.000 0.261 191 D C -0.490 175.827 176.300 0.029 0.000 1.245 191 D CA 0.486 54.497 54.000 0.019 0.000 0.917 191 D CB 0.189 40.997 40.800 0.013 0.000 1.123 191 D HN 0.331 nan 8.370 nan 0.000 0.508 192 L N 1.949 123.193 121.223 0.034 0.000 2.505 192 L HA 0.307 4.647 4.340 0.000 0.000 0.259 192 L C -1.066 175.836 176.870 0.054 0.000 0.952 192 L CA -1.113 53.755 54.840 0.047 0.000 0.840 192 L CB 2.204 44.289 42.059 0.042 0.000 1.358 192 L HN 0.197 nan 8.230 nan 0.000 0.409 193 D N 1.858 122.302 120.400 0.074 0.000 2.198 193 D HA 0.365 5.005 4.640 0.000 0.000 0.245 193 D C -0.504 175.844 176.300 0.081 0.000 1.079 193 D CA -0.268 53.783 54.000 0.085 0.000 0.854 193 D CB 1.951 42.819 40.800 0.113 0.000 1.148 193 D HN 0.258 nan 8.370 nan 0.000 0.456 194 K N 2.970 123.415 120.400 0.075 0.000 2.425 194 K HA 0.388 4.708 4.320 0.000 0.000 0.259 194 K C -1.530 175.118 176.600 0.079 0.000 0.978 194 K CA -0.882 55.442 56.287 0.061 0.000 0.883 194 K CB 0.861 33.389 32.500 0.046 0.000 1.110 194 K HN 0.290 nan 8.250 nan 0.000 0.436 195 L N 4.489 125.749 121.223 0.063 0.000 2.265 195 L HA 0.424 4.764 4.340 0.000 0.000 0.289 195 L C -0.838 176.060 176.870 0.047 0.000 1.033 195 L CA 0.265 55.149 54.840 0.074 0.000 0.814 195 L CB 1.406 43.474 42.059 0.014 0.000 1.203 195 L HN 0.677 nan 8.230 nan 0.000 0.423 196 T N 5.363 119.982 114.554 0.108 0.000 2.847 196 T HA 0.650 5.000 4.350 0.000 0.000 0.291 196 T C -0.773 174.030 174.700 0.172 0.000 0.998 196 T CA -0.675 61.478 62.100 0.088 0.000 0.967 196 T CB 0.471 69.376 68.868 0.060 0.000 0.954 196 T HN 0.647 nan 8.240 nan 0.000 0.441 197 L N 2.512 123.832 121.223 0.162 0.000 2.333 197 L HA 0.769 5.109 4.340 0.000 0.000 0.280 197 L C -0.112 176.882 176.870 0.207 0.000 1.004 197 L CA -1.424 53.544 54.840 0.213 0.000 0.820 197 L CB 1.395 43.538 42.059 0.140 0.000 1.247 197 L HN 0.545 nan 8.230 nan 0.000 0.416 198 R N 3.557 124.137 120.500 0.134 0.000 2.229 198 R HA 0.714 5.054 4.340 0.000 0.000 0.328 198 R C -1.126 174.962 176.300 -0.353 0.000 1.009 198 R CA -0.538 55.480 56.100 -0.137 0.000 0.864 198 R CB 1.220 31.317 30.300 -0.338 0.000 1.085 198 R HN 0.457 nan 8.270 nan 0.000 0.453 199 I N 2.337 122.723 120.570 -0.307 0.000 2.474 199 I HA 0.358 4.528 4.170 0.000 0.000 0.294 199 I C -0.471 175.467 176.117 -0.299 0.000 1.005 199 I CA -0.636 60.593 61.300 -0.118 0.000 1.113 199 I CB 1.177 39.231 38.000 0.090 0.000 1.289 199 I HN 0.455 nan 8.210 nan 0.000 0.436 200 W N 4.333 125.623 121.300 -0.015 0.000 2.606 200 W HA 0.654 5.314 4.660 0.000 0.000 0.332 200 W C -0.698 175.834 176.519 0.022 0.000 1.052 200 W CA -0.584 56.734 57.345 -0.044 0.000 1.223 200 W CB 2.409 31.789 29.460 -0.134 0.000 1.383 200 W HN 0.281 nan 8.180 nan 0.000 0.524 201 T N 0.530 115.220 114.554 0.227 0.000 2.933 201 T HA 0.018 4.368 4.350 0.000 0.000 0.305 201 T C 0.793 175.568 174.700 0.125 0.000 1.092 201 T CA -0.607 61.585 62.100 0.154 0.000 1.008 201 T CB 2.024 70.966 68.868 0.123 0.000 1.102 201 T HN 0.463 nan 8.240 nan 0.000 0.469 202 D N 0.604 121.060 120.400 0.094 0.000 2.351 202 D HA 0.026 4.666 4.640 0.000 0.000 0.216 202 D C 1.484 177.817 176.300 0.055 0.000 0.968 202 D CA 1.300 55.342 54.000 0.070 0.000 0.899 202 D CB -0.122 40.710 40.800 0.054 0.000 0.907 202 D HN 0.990 nan 8.370 nan 0.000 0.514 203 G N -0.197 108.636 108.800 0.055 0.000 2.391 203 G HA2 -0.331 3.629 3.960 0.000 0.000 0.204 203 G HA3 -0.331 3.629 3.960 0.000 0.000 0.204 203 G C 1.134 176.040 174.900 0.010 0.000 1.012 203 G CA 0.664 45.787 45.100 0.038 0.000 0.651 203 G HN 0.399 nan 8.290 nan 0.000 0.494 204 S N -0.232 115.462 115.700 -0.011 0.000 2.369 204 S HA 0.039 4.509 4.470 0.000 0.000 0.225 204 S C 1.648 176.225 174.600 -0.039 0.000 1.043 204 S CA 3.079 61.243 58.200 -0.060 0.000 1.074 204 S CB -0.469 62.684 63.200 -0.077 0.000 0.962 204 S HN 1.909 nan 8.310 nan 0.000 0.433 205 V N -1.422 118.490 119.914 -0.003 0.000 3.284 205 V HA 0.753 4.873 4.120 0.000 0.000 0.309 205 V C 0.068 176.188 176.094 0.043 0.000 1.190 205 V CA -0.371 61.937 62.300 0.014 0.000 1.038 205 V CB 1.338 33.171 31.823 0.016 0.000 1.198 205 V HN 0.260 nan 8.190 nan 0.000 0.465 206 T N 0.213 114.802 114.554 0.059 0.000 2.950 206 T HA 0.580 4.930 4.350 0.000 0.000 0.288 206 T C -2.072 172.704 174.700 0.127 0.000 1.035 206 T CA -1.482 60.672 62.100 0.088 0.000 1.028 206 T CB 1.682 70.602 68.868 0.086 0.000 1.109 206 T HN 0.706 nan 8.240 nan 0.000 0.514 207 P HA -0.092 nan 4.420 nan 0.000 0.214 207 P C 1.615 179.103 177.300 0.314 0.000 1.163 207 P CA 0.593 63.855 63.100 0.269 0.000 0.889 207 P CB 0.030 31.956 31.700 0.378 0.000 0.790 208 L N 0.395 121.904 121.223 0.478 0.000 1.990 208 L HA -0.219 4.121 4.340 0.000 0.000 0.213 208 L C 2.067 179.017 176.870 0.135 0.000 1.072 208 L CA 1.977 57.067 54.840 0.417 0.000 0.755 208 L CB -1.602 40.679 42.059 0.371 0.000 0.889 208 L HN -0.020 nan 8.230 nan 0.000 0.432 209 E N -0.388 119.875 120.200 0.105 0.000 2.065 209 E HA -0.320 4.030 4.350 0.000 0.000 0.201 209 E C 2.138 178.748 176.600 0.016 0.000 1.016 209 E CA 1.490 57.918 56.400 0.047 0.000 0.818 209 E CB -0.456 29.270 29.700 0.044 0.000 0.749 209 E HN 0.684 nan 8.360 nan 0.000 0.453 210 A N 1.616 124.451 122.820 0.025 0.000 1.869 210 A HA -0.241 4.079 4.320 0.000 0.000 0.218 210 A C 2.196 179.755 177.584 -0.043 0.000 1.203 210 A CA 1.697 53.736 52.037 0.004 0.000 0.638 210 A CB -0.896 18.118 19.000 0.025 0.000 0.831 210 A HN 0.278 nan 8.150 nan 0.000 0.450 211 L N 1.027 122.183 121.223 -0.111 0.000 2.013 211 L HA -0.256 4.084 4.340 0.000 0.000 0.212 211 L C 1.817 178.612 176.870 -0.123 0.000 1.073 211 L CA 2.640 57.362 54.840 -0.197 0.000 0.753 211 L CB -1.803 39.976 42.059 -0.466 0.000 0.890 211 L HN 0.606 nan 8.230 nan 0.000 0.432 212 N N -1.059 117.586 118.700 -0.090 0.000 2.058 212 N HA -0.225 4.515 4.740 0.000 0.000 0.191 212 N C 1.680 177.156 175.510 -0.056 0.000 1.037 212 N CA 1.535 54.541 53.050 -0.074 0.000 0.848 212 N CB -0.267 38.189 38.487 -0.051 0.000 1.021 212 N HN 0.530 nan 8.380 nan 0.000 0.422 213 Q N 0.776 120.553 119.800 -0.038 0.000 2.077 213 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 213 Q C 2.370 178.355 176.000 -0.025 0.000 0.989 213 Q CA 1.470 57.258 55.803 -0.026 0.000 0.853 213 Q CB -0.321 28.410 28.738 -0.011 0.000 0.907 213 Q HN 0.447 nan 8.270 nan 0.000 0.418 214 A N 1.406 124.210 122.820 -0.027 0.000 1.842 214 A HA -0.230 4.090 4.320 0.000 0.000 0.217 214 A C 2.446 180.017 177.584 -0.021 0.000 1.206 214 A CA 2.500 54.526 52.037 -0.018 0.000 0.630 214 A CB -1.466 17.514 19.000 -0.034 0.000 0.839 214 A HN 0.379 nan 8.150 nan 0.000 0.447 215 V N -2.350 117.538 119.914 -0.043 0.000 2.453 215 V HA -0.263 3.857 4.120 0.000 0.000 0.252 215 V C 2.151 178.220 176.094 -0.041 0.000 1.068 215 V CA 2.805 65.079 62.300 -0.044 0.000 1.070 215 V CB -0.879 30.906 31.823 -0.064 0.000 0.664 215 V HN 0.493 nan 8.190 nan 0.000 0.461 216 E N 0.978 121.149 120.200 -0.047 0.000 2.047 216 E HA -0.084 4.266 4.350 0.000 0.000 0.191 216 E C 2.030 178.592 176.600 -0.063 0.000 0.987 216 E CA 1.983 58.349 56.400 -0.057 0.000 0.799 216 E CB -0.430 29.237 29.700 -0.056 0.000 0.752 216 E HN 0.770 nan 8.360 nan 0.000 0.449 217 I N 0.706 121.255 120.570 -0.035 0.000 2.264 217 I HA -0.282 3.888 4.170 0.000 0.000 0.248 217 I C 2.434 178.569 176.117 0.030 0.000 1.111 217 I CA 0.631 61.918 61.300 -0.022 0.000 1.382 217 I CB -0.345 37.684 38.000 0.048 0.000 1.060 217 I HN 0.116 nan 8.210 nan 0.000 0.418 218 L N 0.853 122.107 121.223 0.051 0.000 2.005 218 L HA -0.154 4.186 4.340 0.000 0.000 0.207 218 L C 2.641 179.533 176.870 0.037 0.000 1.072 218 L CA 1.740 56.632 54.840 0.087 0.000 0.744 218 L CB -0.707 41.380 42.059 0.046 0.000 0.895 218 L HN 0.080 nan 8.230 nan 0.000 0.433 219 R N -0.290 120.193 120.500 -0.028 0.000 2.094 219 R HA -0.216 4.124 4.340 0.000 0.000 0.239 219 R C 2.149 178.362 176.300 -0.145 0.000 1.137 219 R CA 2.139 58.202 56.100 -0.063 0.000 0.943 219 R CB -0.271 29.986 30.300 -0.072 0.000 0.850 219 R HN 0.541 nan 8.270 nan 0.000 0.433 220 E N -1.024 119.036 120.200 -0.234 0.000 2.171 220 E HA -0.228 4.122 4.350 0.000 0.000 0.197 220 E C 1.983 178.037 176.600 -0.910 0.000 0.997 220 E CA 1.109 57.225 56.400 -0.473 0.000 0.810 220 E CB -0.140 29.300 29.700 -0.434 0.000 0.738 220 E HN 0.501 nan 8.360 nan 0.000 0.467 221 H N -0.221 118.553 119.070 -0.493 0.000 2.436 221 H HA 0.020 4.576 4.556 0.000 0.000 0.294 221 H C 1.895 177.117 175.328 -0.175 0.000 1.048 221 H CA 0.604 56.400 56.048 -0.420 0.000 1.353 221 H CB 0.229 29.973 29.762 -0.030 0.000 1.414 221 H HN 0.092 nan 8.280 nan 0.000 0.536 222 L N 1.200 122.493 121.223 0.118 0.000 2.376 222 L HA -0.081 4.259 4.340 0.000 0.000 0.219 222 L C 2.369 179.434 176.870 0.325 0.000 1.133 222 L CA 1.513 56.564 54.840 0.352 0.000 0.816 222 L CB -1.200 40.952 42.059 0.154 0.000 0.933 222 L HN 0.392 nan 8.230 nan 0.000 0.449 223 T N -4.923 109.627 114.554 -0.007 0.000 3.014 223 T HA -0.147 4.203 4.350 0.000 0.000 0.263 223 T C 1.686 176.443 174.700 0.096 0.000 1.078 223 T CA 0.278 62.378 62.100 -0.000 0.000 1.135 223 T CB -0.427 68.359 68.868 -0.136 0.000 0.895 223 T HN 0.110 nan 8.240 nan 0.000 0.480 224 Y N 0.860 121.159 120.300 -0.001 0.000 2.716 224 Y HA 0.248 4.798 4.550 0.000 0.000 0.302 224 Y C 0.830 176.593 175.900 -0.229 0.000 1.160 224 Y CA -1.195 56.821 58.100 -0.141 0.000 1.362 224 Y CB -1.341 36.996 38.460 -0.204 0.000 0.988 224 Y HN 0.344 nan 8.280 nan 0.000 0.546 225 F N -1.658 118.390 119.950 0.164 0.000 2.660 225 F HA 0.123 4.651 4.527 0.000 0.000 0.297 225 F C 2.015 177.858 175.800 0.071 0.000 1.132 225 F CA 0.056 58.116 58.000 0.100 0.000 1.372 225 F CB -0.020 39.021 39.000 0.068 0.000 1.003 225 F HN -0.062 nan 8.300 nan 0.000 0.524 226 S N 1.305 117.126 115.700 0.202 0.000 2.311 226 S HA -0.093 4.377 4.470 0.000 0.000 0.209 226 S C 0.866 175.526 174.600 0.099 0.000 1.029 226 S CA 0.432 58.713 58.200 0.136 0.000 0.968 226 S CB -0.591 62.673 63.200 0.106 0.000 0.946 226 S HN 0.559 nan 8.310 nan 0.000 0.450 227 N N 2.560 121.306 118.700 0.076 0.000 2.439 227 N HA 0.372 5.112 4.740 0.000 0.000 0.243 227 N C -2.725 172.814 175.510 0.049 0.000 1.088 227 N CA -1.232 51.849 53.050 0.052 0.000 0.940 227 N CB 0.564 39.072 38.487 0.035 0.000 1.180 227 N HN 0.225 nan 8.380 nan 0.000 0.505 228 P HA 0.064 nan 4.420 nan 0.000 0.271 228 P C -0.555 176.764 177.300 0.032 0.000 1.244 228 P CA -0.145 62.984 63.100 0.048 0.000 0.793 228 P CB 0.592 32.320 31.700 0.047 0.000 0.984 229 Q N 0.000 119.817 119.800 0.028 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 229 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481