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 1jbb_1_A DATA FIRST_RESID 3 DATA SEQUENCE SLPKRIIKET EKLVSDPVPG ITAEPHDDNL RYFQVTIEGP EQSPYEDGIF DATA SEQUENCE ELELYLPDDY PMEAPKVRFL TKIYHPNIDR LGRICLDVLK TNWSPALQIR DATA SEQUENCE TVLLSIQALL ASPNPNDPLA NDVAEDWIKN EQGAKAKARE WTKLYAKK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.619 174.600 0.031 0.000 1.055 3 S CA 0.000 58.215 58.200 0.026 0.000 1.107 3 S CB 0.000 63.213 63.200 0.022 0.000 0.593 4 L N 2.668 123.911 121.223 0.034 0.000 2.513 4 L HA 0.414 4.754 4.340 0.000 0.000 0.272 4 L C -2.156 174.740 176.870 0.044 0.000 1.187 4 L CA -0.753 54.112 54.840 0.041 0.000 0.895 4 L CB -0.184 41.900 42.059 0.041 0.000 1.147 4 L HN 0.631 nan 8.230 nan 0.000 0.483 5 P HA 0.107 nan 4.420 nan 0.000 0.265 5 P C 0.634 177.969 177.300 0.059 0.000 1.193 5 P CA 0.356 63.489 63.100 0.055 0.000 0.765 5 P CB 0.417 32.160 31.700 0.072 0.000 0.823 6 K N 3.459 123.887 120.400 0.048 0.000 2.097 6 K HA -0.220 4.100 4.320 0.000 0.000 0.206 6 K C 2.070 178.705 176.600 0.059 0.000 1.049 6 K CA 2.079 58.394 56.287 0.046 0.000 0.933 6 K CB -1.105 31.415 32.500 0.033 0.000 0.717 6 K HN 0.536 nan 8.250 nan 0.000 0.442 7 R N 0.066 120.607 120.500 0.068 0.000 2.091 7 R HA -0.019 4.321 4.340 0.000 0.000 0.238 7 R C 2.252 178.627 176.300 0.125 0.000 1.136 7 R CA 1.720 57.873 56.100 0.088 0.000 0.959 7 R CB -0.437 29.918 30.300 0.090 0.000 0.856 7 R HN 0.508 nan 8.270 nan 0.000 0.437 8 I N 0.412 121.065 120.570 0.137 0.000 2.315 8 I HA -0.255 3.915 4.170 0.000 0.000 0.248 8 I C 2.175 178.360 176.117 0.113 0.000 1.117 8 I CA 1.123 62.502 61.300 0.133 0.000 1.404 8 I CB -0.181 37.887 38.000 0.113 0.000 1.071 8 I HN 0.230 nan 8.210 nan 0.000 0.419 9 I N 0.752 121.376 120.570 0.090 0.000 2.226 9 I HA -0.288 3.882 4.170 0.000 0.000 0.245 9 I C 2.506 178.668 176.117 0.075 0.000 1.100 9 I CA 1.506 62.852 61.300 0.076 0.000 1.374 9 I CB -0.356 37.677 38.000 0.055 0.000 1.057 9 I HN 0.150 nan 8.210 nan 0.000 0.413 10 K N 0.546 120.987 120.400 0.068 0.000 2.057 10 K HA -0.169 4.151 4.320 0.000 0.000 0.207 10 K C 2.023 178.662 176.600 0.064 0.000 1.049 10 K CA 1.319 57.641 56.287 0.059 0.000 0.931 10 K CB -0.102 32.428 32.500 0.049 0.000 0.714 10 K HN 0.370 nan 8.250 nan 0.000 0.440 11 E N -0.012 120.235 120.200 0.078 0.000 2.106 11 E HA -0.118 4.233 4.350 0.000 0.000 0.192 11 E C 1.972 178.614 176.600 0.070 0.000 0.984 11 E CA 1.288 57.727 56.400 0.066 0.000 0.806 11 E CB -0.005 29.736 29.700 0.069 0.000 0.750 11 E HN 0.275 nan 8.360 nan 0.000 0.458 12 T N 1.303 115.930 114.554 0.121 0.000 2.746 12 T HA -0.166 4.184 4.350 0.000 0.000 0.267 12 T C 1.738 176.519 174.700 0.135 0.000 1.039 12 T CA 1.029 63.251 62.100 0.204 0.000 1.142 12 T CB -0.128 68.897 68.868 0.263 0.000 0.866 12 T HN 0.118 nan 8.240 nan 0.000 0.444 13 E N 1.141 121.396 120.200 0.092 0.000 2.085 13 E HA -0.167 4.183 4.350 0.000 0.000 0.194 13 E C 2.159 178.793 176.600 0.057 0.000 0.994 13 E CA 1.080 57.520 56.400 0.065 0.000 0.801 13 E CB -0.033 29.696 29.700 0.049 0.000 0.743 13 E HN 0.195 nan 8.360 nan 0.000 0.453 14 K N 0.464 120.896 120.400 0.053 0.000 2.148 14 K HA -0.045 4.276 4.320 0.000 0.000 0.204 14 K C 2.362 178.987 176.600 0.042 0.000 1.050 14 K CA 0.407 56.718 56.287 0.041 0.000 0.942 14 K CB -0.445 32.075 32.500 0.033 0.000 0.724 14 K HN 0.253 nan 8.250 nan 0.000 0.446 15 L N 0.773 122.028 121.223 0.053 0.000 2.093 15 L HA -0.141 4.200 4.340 0.000 0.000 0.208 15 L C 2.295 179.206 176.870 0.068 0.000 1.085 15 L CA 1.047 55.919 54.840 0.053 0.000 0.755 15 L CB -0.404 41.691 42.059 0.060 0.000 0.904 15 L HN -0.005 nan 8.230 nan 0.000 0.435 16 V N -4.244 115.718 119.914 0.079 0.000 2.878 16 V HA -0.046 4.074 4.120 0.000 0.000 0.250 16 V C 2.424 178.545 176.094 0.045 0.000 1.075 16 V CA 1.274 63.613 62.300 0.066 0.000 1.096 16 V CB 0.158 32.020 31.823 0.065 0.000 0.724 16 V HN 0.453 nan 8.190 nan 0.000 0.467 17 S N 1.891 117.616 115.700 0.041 0.000 2.371 17 S HA -0.069 4.401 4.470 0.000 0.000 0.221 17 S C 1.003 175.619 174.600 0.027 0.000 1.036 17 S CA 0.826 59.045 58.200 0.031 0.000 0.965 17 S CB -0.455 62.762 63.200 0.028 0.000 0.845 17 S HN 0.838 nan 8.310 nan 0.000 0.475 18 D N 2.092 122.508 120.400 0.028 0.000 2.441 18 D HA 0.396 5.036 4.640 0.000 0.000 0.287 18 D C -2.905 173.410 176.300 0.025 0.000 1.198 18 D CA -1.874 52.140 54.000 0.024 0.000 0.894 18 D CB 0.874 41.686 40.800 0.020 0.000 1.070 18 D HN 0.242 nan 8.370 nan 0.000 0.499 19 P HA 0.055 nan 4.420 nan 0.000 0.272 19 P C 0.290 177.604 177.300 0.024 0.000 1.223 19 P CA -0.431 62.686 63.100 0.028 0.000 0.784 19 P CB 1.363 33.082 31.700 0.033 0.000 0.923 20 V N 4.025 123.951 119.914 0.021 0.000 2.811 20 V HA 0.098 4.218 4.120 0.000 0.000 0.302 20 V C -1.852 174.258 176.094 0.026 0.000 1.063 20 V CA -1.270 61.042 62.300 0.020 0.000 1.088 20 V CB -0.185 31.647 31.823 0.015 0.000 0.982 20 V HN 0.586 nan 8.190 nan 0.000 0.485 21 P HA 0.244 nan 4.420 nan 0.000 0.264 21 P C 0.857 178.180 177.300 0.040 0.000 1.193 21 P CA 1.331 64.451 63.100 0.033 0.000 0.763 21 P CB 0.539 32.258 31.700 0.031 0.000 0.810 22 G N 2.478 111.306 108.800 0.047 0.000 2.199 22 G HA2 -0.224 3.736 3.960 0.000 0.000 0.254 22 G HA3 -0.224 3.736 3.960 0.000 0.000 0.254 22 G C 0.054 174.990 174.900 0.060 0.000 0.982 22 G CA -0.252 44.884 45.100 0.060 0.000 0.632 22 G HN 0.492 nan 8.290 nan 0.000 0.529 23 I N 0.775 121.372 120.570 0.045 0.000 2.608 23 I HA 0.586 4.756 4.170 0.000 0.000 0.295 23 I C -0.338 175.802 176.117 0.039 0.000 1.049 23 I CA -0.812 60.511 61.300 0.039 0.000 1.063 23 I CB 2.545 40.557 38.000 0.021 0.000 1.248 23 I HN -0.001 nan 8.210 nan 0.000 0.424 24 T N 4.063 118.643 114.554 0.043 0.000 2.861 24 T HA 0.760 5.110 4.350 0.000 0.000 0.287 24 T C -0.838 173.900 174.700 0.064 0.000 1.003 24 T CA -0.642 61.489 62.100 0.051 0.000 0.977 24 T CB 1.889 70.788 68.868 0.051 0.000 0.996 24 T HN 0.684 nan 8.240 nan 0.000 0.448 25 A N 3.235 126.109 122.820 0.090 0.000 2.375 25 A HA 0.747 5.067 4.320 0.000 0.000 0.295 25 A C -0.705 177.011 177.584 0.221 0.000 1.066 25 A CA -0.879 51.254 52.037 0.160 0.000 0.722 25 A CB 1.025 20.098 19.000 0.123 0.000 1.206 25 A HN 0.854 nan 8.150 nan 0.000 0.435 26 E N 2.506 122.838 120.200 0.220 0.000 2.275 26 E HA 0.550 4.901 4.350 0.000 0.000 0.270 26 E C -3.060 173.493 176.600 -0.078 0.000 0.882 26 E CA -2.203 54.249 56.400 0.088 0.000 0.758 26 E CB 2.103 31.817 29.700 0.023 0.000 1.195 26 E HN 0.235 nan 8.360 nan 0.000 0.419 27 P HA -0.086 nan 4.420 nan 0.000 0.263 27 P C -0.737 176.417 177.300 -0.244 0.000 1.195 27 P CA 0.249 62.956 63.100 -0.656 0.000 0.762 27 P CB 0.188 31.555 31.700 -0.555 0.000 0.799 28 H N 5.052 123.995 119.070 -0.211 0.000 2.878 28 H HA 0.059 4.616 4.556 0.000 0.000 0.290 28 H C 0.725 175.997 175.328 -0.093 0.000 1.065 28 H CA 0.661 56.654 56.048 -0.091 0.000 1.477 28 H CB -0.134 29.611 29.762 -0.029 0.000 1.484 28 H HN 0.676 nan 8.280 nan 0.000 0.504 29 D N 2.789 123.100 120.400 -0.148 0.000 3.395 29 D HA -0.277 4.363 4.640 0.000 0.000 0.238 29 D C 0.231 176.500 176.300 -0.052 0.000 1.741 29 D CA 1.222 55.178 54.000 -0.074 0.000 1.135 29 D CB -0.578 40.230 40.800 0.013 0.000 0.767 29 D HN 0.479 nan 8.370 nan 0.000 0.934 30 D N -0.775 119.610 120.400 -0.025 0.000 2.347 30 D HA 0.074 4.714 4.640 0.000 0.000 0.215 30 D C 0.729 177.025 176.300 -0.007 0.000 0.976 30 D CA 1.131 55.118 54.000 -0.022 0.000 0.884 30 D CB -1.218 39.575 40.800 -0.012 0.000 0.915 30 D HN 0.707 nan 8.370 nan 0.000 0.526 31 N N 1.138 119.853 118.700 0.024 0.000 2.430 31 N HA 0.168 4.909 4.740 0.000 0.000 0.265 31 N C 0.735 176.256 175.510 0.019 0.000 1.100 31 N CA -0.332 52.761 53.050 0.072 0.000 0.961 31 N CB 0.431 39.024 38.487 0.176 0.000 1.075 31 N HN -0.111 nan 8.380 nan 0.000 0.478 32 L N 0.551 121.771 121.223 -0.006 0.000 2.599 32 L HA 0.194 4.534 4.340 0.000 0.000 0.230 32 L C 2.210 179.092 176.870 0.020 0.000 1.141 32 L CA 0.724 55.514 54.840 -0.084 0.000 0.877 32 L CB 0.053 42.105 42.059 -0.012 0.000 1.009 32 L HN 0.665 nan 8.230 nan 0.000 0.447 33 R N -2.100 118.444 120.500 0.074 0.000 2.312 33 R HA 0.133 4.473 4.340 0.000 0.000 0.205 33 R C -0.520 175.794 176.300 0.024 0.000 0.904 33 R CA 0.125 56.242 56.100 0.029 0.000 1.052 33 R CB 0.342 30.621 30.300 -0.035 0.000 1.014 33 R HN 0.163 nan 8.270 nan 0.000 0.503 34 Y N -0.167 120.235 120.300 0.169 0.000 2.326 34 Y HA 0.334 4.885 4.550 0.000 0.000 0.331 34 Y C -0.556 175.377 175.900 0.056 0.000 0.962 34 Y CA -0.964 57.245 58.100 0.182 0.000 1.167 34 Y CB 1.095 39.589 38.460 0.057 0.000 1.148 34 Y HN -0.216 nan 8.280 nan 0.000 0.463 35 F N 0.916 120.970 119.950 0.174 0.000 2.522 35 F HA 0.692 5.219 4.527 0.000 0.000 0.324 35 F C 0.222 176.093 175.800 0.119 0.000 1.077 35 F CA -0.896 57.175 58.000 0.118 0.000 0.944 35 F CB 1.703 40.718 39.000 0.026 0.000 1.175 35 F HN 0.397 nan 8.300 nan 0.000 0.468 36 Q N 1.409 121.381 119.800 0.287 0.000 2.307 36 Q HA 0.766 5.106 4.340 0.000 0.000 0.262 36 Q C -1.615 174.480 176.000 0.159 0.000 0.961 36 Q CA -0.740 55.184 55.803 0.202 0.000 0.882 36 Q CB 1.720 30.576 28.738 0.196 0.000 1.264 36 Q HN 0.586 nan 8.270 nan 0.000 0.446 37 V N 2.011 121.981 119.914 0.093 0.000 2.656 37 V HA 0.855 4.975 4.120 0.000 0.000 0.307 37 V C 0.266 176.374 176.094 0.023 0.000 1.051 37 V CA -0.114 62.215 62.300 0.048 0.000 0.893 37 V CB 2.147 33.961 31.823 -0.015 0.000 0.999 37 V HN 1.097 nan 8.190 nan 0.000 0.426 38 T N 2.312 116.888 114.554 0.038 0.000 2.863 38 T HA 0.844 5.194 4.350 0.000 0.000 0.285 38 T C -0.917 173.823 174.700 0.067 0.000 1.009 38 T CA -0.583 61.551 62.100 0.058 0.000 0.989 38 T CB 1.629 70.538 68.868 0.068 0.000 1.004 38 T HN 0.395 nan 8.240 nan 0.000 0.455 39 I N 1.871 122.513 120.570 0.119 0.000 2.499 39 I HA 0.317 4.487 4.170 0.000 0.000 0.288 39 I C 0.092 176.353 176.117 0.240 0.000 1.048 39 I CA -0.895 60.483 61.300 0.129 0.000 1.062 39 I CB 2.302 40.349 38.000 0.079 0.000 1.238 39 I HN 0.711 nan 8.210 nan 0.000 0.426 40 E N 3.806 124.121 120.200 0.192 0.000 2.392 40 E HA 0.224 4.574 4.350 0.000 0.000 0.264 40 E C 0.433 177.206 176.600 0.290 0.000 1.024 40 E CA -0.310 56.230 56.400 0.233 0.000 0.903 40 E CB 0.929 30.722 29.700 0.156 0.000 0.963 40 E HN 0.760 nan 8.360 nan 0.000 0.432 41 G N 3.965 113.020 108.800 0.424 0.000 2.340 41 G HA2 0.123 4.083 3.960 0.000 0.000 0.245 41 G HA3 0.123 4.083 3.960 0.000 0.000 0.245 41 G C -2.343 172.717 174.900 0.268 0.000 1.294 41 G CA -0.940 44.410 45.100 0.417 0.000 0.896 41 G HN 0.286 nan 8.290 nan 0.000 0.522 42 P HA 0.028 nan 4.420 nan 0.000 0.266 42 P C 0.313 177.710 177.300 0.162 0.000 1.195 42 P CA 0.097 63.296 63.100 0.164 0.000 0.768 42 P CB 0.671 32.459 31.700 0.147 0.000 0.838 43 E N 2.802 123.075 120.200 0.122 0.000 2.413 43 E HA -0.070 4.280 4.350 0.000 0.000 0.263 43 E C 0.421 177.076 176.600 0.093 0.000 1.015 43 E CA 0.479 56.940 56.400 0.102 0.000 0.916 43 E CB 0.170 29.917 29.700 0.079 0.000 0.947 43 E HN 0.469 nan 8.360 nan 0.000 0.440 44 Q N -0.768 119.080 119.800 0.080 0.000 2.493 44 Q HA -0.188 4.152 4.340 0.000 0.000 0.260 44 Q C -0.390 175.654 176.000 0.074 0.000 0.905 44 Q CA 0.859 56.701 55.803 0.065 0.000 1.140 44 Q CB -1.701 27.071 28.738 0.057 0.000 1.435 44 Q HN 0.604 nan 8.270 nan 0.000 0.581 45 S N -2.466 113.290 115.700 0.093 0.000 2.677 45 S HA 0.674 5.144 4.470 0.000 0.000 0.304 45 S C -2.454 172.144 174.600 -0.004 0.000 1.108 45 S CA -1.429 56.828 58.200 0.094 0.000 0.944 45 S CB 2.242 65.576 63.200 0.223 0.000 1.127 45 S HN -0.228 nan 8.310 nan 0.000 0.511 46 P HA 0.059 nan 4.420 nan 0.000 0.230 46 P C -0.046 177.084 177.300 -0.283 0.000 1.158 46 P CA 0.867 63.786 63.100 -0.301 0.000 0.769 46 P CB -0.240 31.186 31.700 -0.457 0.000 0.807 47 Y N -0.326 120.112 120.300 0.229 0.000 2.457 47 Y HA 0.068 4.618 4.550 0.000 0.000 0.263 47 Y C 2.060 178.152 175.900 0.320 0.000 1.164 47 Y CA -0.352 57.944 58.100 0.327 0.000 1.274 47 Y CB -1.112 37.476 38.460 0.212 0.000 1.097 47 Y HN 0.140 nan 8.280 nan 0.000 0.523 48 E N 0.136 120.503 120.200 0.278 0.000 2.209 48 E HA -0.222 4.128 4.350 0.000 0.000 0.196 48 E C 0.399 177.116 176.600 0.196 0.000 0.993 48 E CA 1.702 58.234 56.400 0.220 0.000 0.819 48 E CB -0.206 29.578 29.700 0.139 0.000 0.745 48 E HN 0.386 nan 8.360 nan 0.000 0.477 49 D N 0.956 121.468 120.400 0.187 0.000 2.340 49 D HA 0.108 4.748 4.640 0.000 0.000 0.220 49 D C 0.644 177.024 176.300 0.132 0.000 1.039 49 D CA 0.764 54.845 54.000 0.135 0.000 0.866 49 D CB 0.597 41.457 40.800 0.100 0.000 0.913 49 D HN 0.266 nan 8.370 nan 0.000 0.523 50 G N 0.025 108.944 108.800 0.199 0.000 2.685 50 G HA2 0.572 4.532 3.960 0.000 0.000 0.298 50 G HA3 0.572 4.532 3.960 0.000 0.000 0.298 50 G C -0.854 174.102 174.900 0.093 0.000 1.277 50 G CA -0.413 44.728 45.100 0.069 0.000 0.986 50 G HN -0.101 nan 8.290 nan 0.000 0.487 51 I N 0.236 120.756 120.570 -0.083 0.000 2.433 51 I HA 0.445 4.615 4.170 0.000 0.000 0.292 51 I C -1.068 174.944 176.117 -0.175 0.000 1.001 51 I CA -0.828 60.489 61.300 0.028 0.000 1.119 51 I CB 1.474 39.496 38.000 0.037 0.000 1.289 51 I HN 0.260 nan 8.210 nan 0.000 0.438 52 F N 3.801 123.837 119.950 0.143 0.000 2.443 52 F HA 0.407 4.934 4.527 0.000 0.000 0.335 52 F C 0.665 176.519 175.800 0.090 0.000 1.104 52 F CA -0.631 57.475 58.000 0.177 0.000 1.013 52 F CB 1.430 40.606 39.000 0.295 0.000 1.136 52 F HN 0.359 nan 8.300 nan 0.000 0.470 53 E N 3.698 124.017 120.200 0.198 0.000 2.179 53 E HA 0.649 4.999 4.350 0.000 0.000 0.275 53 E C -1.374 175.236 176.600 0.017 0.000 0.945 53 E CA -0.859 55.594 56.400 0.089 0.000 0.792 53 E CB 2.183 31.928 29.700 0.076 0.000 1.125 53 E HN 0.314 nan 8.360 nan 0.000 0.397 54 L N 1.620 122.797 121.223 -0.077 0.000 2.371 54 L HA 0.323 4.663 4.340 0.000 0.000 0.262 54 L C -0.408 176.431 176.870 -0.051 0.000 1.006 54 L CA -0.759 53.978 54.840 -0.172 0.000 0.818 54 L CB 1.894 43.713 42.059 -0.400 0.000 1.354 54 L HN 0.536 nan 8.230 nan 0.000 0.415 55 E N 1.972 122.155 120.200 -0.028 0.000 2.183 55 E HA 0.720 5.070 4.350 0.000 0.000 0.271 55 E C -1.291 175.329 176.600 0.033 0.000 0.919 55 E CA -0.802 55.623 56.400 0.041 0.000 0.781 55 E CB 2.791 32.523 29.700 0.052 0.000 1.140 55 E HN 0.483 nan 8.360 nan 0.000 0.402 56 L N 3.470 124.748 121.223 0.091 0.000 2.410 56 L HA 0.524 4.865 4.340 0.000 0.000 0.270 56 L C -1.957 174.980 176.870 0.112 0.000 0.983 56 L CA -1.040 53.818 54.840 0.030 0.000 0.822 56 L CB 1.673 43.684 42.059 -0.080 0.000 1.285 56 L HN 0.739 nan 8.230 nan 0.000 0.409 57 Y N 5.182 125.389 120.300 -0.155 0.000 2.425 57 Y HA 0.595 5.145 4.550 0.000 0.000 0.344 57 Y C -1.589 174.110 175.900 -0.335 0.000 0.969 57 Y CA -1.167 56.749 58.100 -0.306 0.000 1.052 57 Y CB 1.641 39.892 38.460 -0.350 0.000 1.215 57 Y HN 0.459 nan 8.280 nan 0.000 0.451 58 L N 9.089 129.752 121.223 -0.934 0.000 2.255 58 L HA 0.439 4.780 4.340 0.000 0.000 0.289 58 L C -2.181 173.942 176.870 -1.246 0.000 1.046 58 L CA -1.948 52.328 54.840 -0.941 0.000 0.816 58 L CB 1.050 42.679 42.059 -0.717 0.000 1.197 58 L HN 0.499 nan 8.230 nan 0.000 0.427 59 P HA 0.039 nan 4.420 nan 0.000 0.272 59 P C -0.125 177.019 177.300 -0.261 0.000 1.240 59 P CA -0.371 62.350 63.100 -0.632 0.000 0.791 59 P CB 1.170 32.697 31.700 -0.288 0.000 0.978 60 D N 0.278 120.617 120.400 -0.101 0.000 2.190 60 D HA -0.159 4.481 4.640 0.000 0.000 0.200 60 D C 0.775 177.076 176.300 0.001 0.000 0.992 60 D CA 1.521 55.509 54.000 -0.019 0.000 0.854 60 D CB -0.199 40.617 40.800 0.026 0.000 0.936 60 D HN 0.428 nan 8.370 nan 0.000 0.462 61 D N -0.555 119.842 120.400 -0.006 0.000 2.340 61 D HA -0.061 4.579 4.640 0.000 0.000 0.220 61 D C 0.544 176.854 176.300 0.016 0.000 1.039 61 D CA -0.164 53.839 54.000 0.006 0.000 0.866 61 D CB -0.235 40.565 40.800 -0.001 0.000 0.913 61 D HN 0.262 nan 8.370 nan 0.000 0.523 62 Y N 3.156 123.393 120.300 -0.106 0.000 2.702 62 Y HA -0.003 4.548 4.550 0.000 0.000 0.336 62 Y C -1.273 174.624 175.900 -0.004 0.000 1.235 62 Y CA -1.026 57.022 58.100 -0.087 0.000 1.492 62 Y CB 0.847 39.205 38.460 -0.169 0.000 1.308 62 Y HN -0.083 nan 8.280 nan 0.000 0.589 63 P HA 0.006 nan 4.420 nan 0.000 0.253 63 P C 0.495 177.746 177.300 -0.082 0.000 1.260 63 P CA 0.831 63.391 63.100 -0.900 0.000 0.800 63 P CB 0.059 31.312 31.700 -0.744 0.000 1.162 64 M N -1.435 118.148 119.600 -0.028 0.000 2.492 64 M HA 0.065 4.546 4.480 0.000 0.000 0.262 64 M C 1.026 177.415 176.300 0.149 0.000 1.090 64 M CA 1.024 56.376 55.300 0.088 0.000 1.110 64 M CB 0.035 32.649 32.600 0.023 0.000 1.407 64 M HN -0.119 nan 8.290 nan 0.000 0.470 65 E N 0.733 120.944 120.200 0.018 0.000 2.207 65 E HA 0.561 4.911 4.350 0.000 0.000 0.270 65 E C -1.128 175.170 176.600 -0.504 0.000 0.927 65 E CA -0.310 56.015 56.400 -0.124 0.000 0.799 65 E CB 1.988 31.632 29.700 -0.093 0.000 1.172 65 E HN 0.143 nan 8.360 nan 0.000 0.404 66 A N 4.261 126.580 122.820 -0.834 0.000 2.332 66 A HA 0.479 4.800 4.320 0.000 0.000 0.258 66 A C -2.261 174.881 177.584 -0.737 0.000 1.087 66 A CA -1.092 50.096 52.037 -1.415 0.000 0.802 66 A CB -0.136 18.310 19.000 -0.923 0.000 1.042 66 A HN 0.323 nan 8.150 nan 0.000 0.489 67 P HA 0.165 nan 4.420 nan 0.000 0.272 67 P C -0.764 176.341 177.300 -0.326 0.000 1.230 67 P CA -0.054 62.755 63.100 -0.485 0.000 0.788 67 P CB 0.427 31.848 31.700 -0.466 0.000 0.949 68 K N 1.370 121.638 120.400 -0.220 0.000 2.185 68 K HA 0.561 4.882 4.320 0.000 0.000 0.269 68 K C -0.719 175.841 176.600 -0.066 0.000 0.987 68 K CA -0.624 55.609 56.287 -0.090 0.000 0.865 68 K CB 1.648 34.168 32.500 0.033 0.000 1.090 68 K HN 0.222 nan 8.250 nan 0.000 0.450 69 V N 2.920 122.798 119.914 -0.060 0.000 2.841 69 V HA 0.664 4.784 4.120 0.000 0.000 0.310 69 V C -1.331 174.748 176.094 -0.025 0.000 1.090 69 V CA -0.832 61.432 62.300 -0.061 0.000 0.930 69 V CB 2.238 33.997 31.823 -0.106 0.000 1.014 69 V HN 0.852 nan 8.190 nan 0.000 0.425 70 R N 4.186 124.669 120.500 -0.028 0.000 2.604 70 R HA 0.466 4.806 4.340 0.000 0.000 0.270 70 R C -1.895 174.420 176.300 0.025 0.000 1.052 70 R CA -0.616 55.508 56.100 0.041 0.000 0.902 70 R CB 1.725 32.057 30.300 0.055 0.000 1.233 70 R HN 0.650 nan 8.270 nan 0.000 0.455 71 F N 4.134 124.089 119.950 0.008 0.000 2.456 71 F HA 0.158 4.685 4.527 0.000 0.000 0.358 71 F C 1.408 177.237 175.800 0.048 0.000 1.095 71 F CA -0.014 58.008 58.000 0.038 0.000 1.216 71 F CB 0.958 39.980 39.000 0.036 0.000 1.125 71 F HN 0.442 nan 8.300 nan 0.000 0.549 72 L N 1.259 122.599 121.223 0.195 0.000 2.202 72 L HA 0.029 4.369 4.340 0.000 0.000 0.205 72 L C 0.919 177.889 176.870 0.166 0.000 1.083 72 L CA 0.517 55.439 54.840 0.136 0.000 0.790 72 L CB -0.435 41.677 42.059 0.089 0.000 0.942 72 L HN 0.488 nan 8.230 nan 0.000 0.452 73 T N 1.590 116.297 114.554 0.256 0.000 2.870 73 T HA 0.036 4.386 4.350 0.000 0.000 0.300 73 T C 0.181 175.026 174.700 0.241 0.000 0.989 73 T CA -0.099 62.153 62.100 0.253 0.000 1.139 73 T CB 0.944 70.005 68.868 0.323 0.000 0.920 73 T HN 0.045 nan 8.240 nan 0.000 0.537 74 K N 3.409 123.842 120.400 0.056 0.000 2.412 74 K HA 0.427 4.747 4.320 0.000 0.000 0.281 74 K C -0.602 176.139 176.600 0.236 0.000 1.027 74 K CA -0.210 56.029 56.287 -0.080 0.000 0.989 74 K CB 0.297 32.327 32.500 -0.784 0.000 0.935 74 K HN 0.595 nan 8.250 nan 0.000 0.475 75 I N 4.160 124.940 120.570 0.349 0.000 2.722 75 I HA 0.225 4.395 4.170 0.000 0.000 0.295 75 I C -1.757 174.603 176.117 0.406 0.000 1.161 75 I CA -1.134 60.439 61.300 0.455 0.000 1.032 75 I CB 1.334 39.346 38.000 0.020 0.000 1.244 75 I HN 0.693 nan 8.210 nan 0.000 0.421 76 Y N 7.004 127.437 120.300 0.222 0.000 2.518 76 Y HA 0.489 5.039 4.550 0.000 0.000 0.344 76 Y C -1.018 174.988 175.900 0.178 0.000 0.982 76 Y CA 0.027 58.016 58.100 -0.185 0.000 1.234 76 Y CB 0.071 38.137 38.460 -0.657 0.000 1.114 76 Y HN 0.604 nan 8.280 nan 0.000 0.515 77 H N 6.646 125.528 119.070 -0.313 0.000 3.085 77 H HA 0.295 4.851 4.556 0.000 0.000 0.356 77 H C -2.348 172.705 175.328 -0.458 0.000 1.178 77 H CA -1.871 53.953 56.048 -0.373 0.000 1.214 77 H CB 2.584 32.112 29.762 -0.389 0.000 1.881 77 H HN 0.288 nan 8.280 nan 0.000 0.538 78 P HA -0.073 nan 4.420 nan 0.000 0.226 78 P C -0.133 177.069 177.300 -0.162 0.000 1.153 78 P CA 0.951 63.824 63.100 -0.377 0.000 0.777 78 P CB 0.492 31.883 31.700 -0.516 0.000 0.794 79 N N -0.379 118.355 118.700 0.057 0.000 2.204 79 N HA 0.222 4.962 4.740 0.000 0.000 0.219 79 N C 0.212 175.683 175.510 -0.065 0.000 1.151 79 N CA 0.026 53.081 53.050 0.009 0.000 0.867 79 N CB 1.151 39.649 38.487 0.019 0.000 1.043 79 N HN 0.278 nan 8.380 nan 0.000 0.516 80 I N 1.674 122.181 120.570 -0.106 0.000 2.447 80 I HA 0.098 4.268 4.170 0.000 0.000 0.287 80 I C -0.389 175.661 176.117 -0.111 0.000 1.023 80 I CA -1.024 60.158 61.300 -0.197 0.000 1.083 80 I CB 1.710 39.422 38.000 -0.480 0.000 1.245 80 I HN -0.064 nan 8.210 nan 0.000 0.434 81 D N 5.099 125.465 120.400 -0.057 0.000 2.414 81 D HA 0.187 4.827 4.640 0.000 0.000 0.251 81 D C 1.383 177.690 176.300 0.011 0.000 1.252 81 D CA -0.337 53.652 54.000 -0.019 0.000 0.999 81 D CB 0.648 41.446 40.800 -0.004 0.000 1.093 81 D HN 0.458 nan 8.370 nan 0.000 0.515 82 R N -0.426 120.098 120.500 0.040 0.000 2.285 82 R HA 0.022 4.362 4.340 0.000 0.000 0.213 82 R C 1.660 177.993 176.300 0.055 0.000 1.068 82 R CA 1.079 57.223 56.100 0.073 0.000 1.004 82 R CB -1.019 29.331 30.300 0.083 0.000 0.873 82 R HN 0.524 nan 8.270 nan 0.000 0.467 83 L N -0.507 120.742 121.223 0.042 0.000 2.667 83 L HA 0.309 4.650 4.340 0.000 0.000 0.232 83 L C 1.464 178.371 176.870 0.062 0.000 1.138 83 L CA 1.115 55.981 54.840 0.043 0.000 0.921 83 L CB -0.211 41.868 42.059 0.034 0.000 1.180 83 L HN 0.562 nan 8.230 nan 0.000 0.487 84 G N 1.134 109.974 108.800 0.066 0.000 2.148 84 G HA2 -0.311 3.649 3.960 0.000 0.000 0.254 84 G HA3 -0.311 3.649 3.960 0.000 0.000 0.254 84 G C 0.521 175.507 174.900 0.143 0.000 0.981 84 G CA -0.025 45.148 45.100 0.122 0.000 0.670 84 G HN 0.380 nan 8.290 nan 0.000 0.528 85 R N -0.419 120.123 120.500 0.071 0.000 2.390 85 R HA 0.585 4.926 4.340 0.000 0.000 0.291 85 R C 0.465 176.787 176.300 0.038 0.000 1.070 85 R CA -0.381 55.755 56.100 0.059 0.000 1.014 85 R CB 0.800 31.118 30.300 0.031 0.000 1.007 85 R HN 0.315 nan 8.270 nan 0.000 0.466 86 I N 1.861 122.461 120.570 0.050 0.000 2.331 86 I HA 0.132 4.303 4.170 0.000 0.000 0.292 86 I C 0.054 176.169 176.117 -0.002 0.000 0.998 86 I CA -0.551 60.761 61.300 0.021 0.000 1.267 86 I CB 1.545 39.583 38.000 0.064 0.000 1.386 86 I HN 0.575 nan 8.210 nan 0.000 0.476 87 C N 8.708 127.994 119.300 -0.023 0.000 2.192 87 C HA 0.607 5.068 4.460 0.000 0.000 0.337 87 C C -0.248 174.734 174.990 -0.012 0.000 1.103 87 C CA -0.340 58.669 59.018 -0.016 0.000 1.581 87 C CB -1.673 26.052 27.740 -0.024 0.000 2.070 87 C HN 0.666 nan 8.230 nan 0.000 0.485 88 L N 5.708 126.932 121.223 0.001 0.000 2.455 88 L HA 0.390 4.730 4.340 0.000 0.000 0.264 88 L C 0.362 177.246 176.870 0.024 0.000 0.968 88 L CA -0.472 54.373 54.840 0.009 0.000 0.827 88 L CB 2.054 44.122 42.059 0.015 0.000 1.317 88 L HN 0.425 nan 8.230 nan 0.000 0.407 89 D N 1.005 121.420 120.400 0.025 0.000 2.178 89 D HA -0.131 4.509 4.640 0.000 0.000 0.202 89 D C 1.907 178.248 176.300 0.068 0.000 0.974 89 D CA 0.939 54.960 54.000 0.036 0.000 0.841 89 D CB 0.451 41.265 40.800 0.024 0.000 0.953 89 D HN 0.290 nan 8.370 nan 0.000 0.478 90 V N 0.767 120.726 119.914 0.075 0.000 2.688 90 V HA -0.174 3.946 4.120 0.000 0.000 0.256 90 V C 2.025 178.254 176.094 0.225 0.000 1.084 90 V CA 1.154 63.533 62.300 0.132 0.000 1.103 90 V CB -0.197 31.691 31.823 0.109 0.000 0.688 90 V HN 0.188 nan 8.190 nan 0.000 0.480 91 L N -1.453 119.849 121.223 0.132 0.000 2.567 91 L HA 0.110 4.450 4.340 0.000 0.000 0.225 91 L C 1.869 178.772 176.870 0.054 0.000 1.119 91 L CA 0.356 55.243 54.840 0.078 0.000 0.871 91 L CB -0.083 41.986 42.059 0.016 0.000 1.036 91 L HN 0.244 nan 8.230 nan 0.000 0.459 92 K N -0.602 119.848 120.400 0.083 0.000 4.643 92 K HA 0.145 4.465 4.320 0.000 0.000 0.226 92 K C 1.838 178.497 176.600 0.098 0.000 1.147 92 K CA 1.005 57.329 56.287 0.062 0.000 1.941 92 K CB -0.793 31.730 32.500 0.038 0.000 2.803 92 K HN -0.080 nan 8.250 nan 0.000 0.590 93 T N -1.051 113.547 114.554 0.073 0.000 2.951 93 T HA -0.014 4.337 4.350 0.000 0.000 0.268 93 T C 1.052 175.796 174.700 0.075 0.000 1.073 93 T CA 1.372 63.512 62.100 0.067 0.000 1.134 93 T CB -0.373 68.517 68.868 0.038 0.000 0.884 93 T HN 0.217 nan 8.240 nan 0.000 0.479 94 N N -0.034 118.715 118.700 0.082 0.000 2.322 94 N HA 0.110 4.851 4.740 0.000 0.000 0.194 94 N C 0.119 175.663 175.510 0.055 0.000 1.126 94 N CA -0.500 52.580 53.050 0.049 0.000 0.845 94 N CB 0.151 38.654 38.487 0.026 0.000 0.976 94 N HN 0.532 nan 8.380 nan 0.000 0.475 95 W N 2.748 124.034 121.300 -0.023 0.000 2.150 95 W HA 0.175 4.836 4.660 0.000 0.000 0.341 95 W C -0.143 176.351 176.519 -0.042 0.000 1.276 95 W CA 0.287 57.614 57.345 -0.029 0.000 1.238 95 W CB 0.919 30.365 29.460 -0.023 0.000 1.128 95 W HN -0.110 nan 8.180 nan 0.000 0.581 96 S N 3.820 118.718 115.700 -1.337 0.000 2.567 96 S HA 0.358 4.828 4.470 0.000 0.000 0.270 96 S C -2.459 171.501 174.600 -1.066 0.000 1.152 96 S CA -1.185 56.517 58.200 -0.830 0.000 0.835 96 S CB 2.130 65.077 63.200 -0.422 0.000 1.115 96 S HN 0.217 nan 8.310 nan 0.000 0.459 97 P HA 0.064 nan 4.420 nan 0.000 0.226 97 P C 1.279 178.380 177.300 -0.333 0.000 1.146 97 P CA 1.455 64.357 63.100 -0.329 0.000 0.773 97 P CB -0.126 31.466 31.700 -0.179 0.000 0.772 98 A N -1.328 121.270 122.820 -0.370 0.000 2.067 98 A HA -0.005 4.315 4.320 0.000 0.000 0.217 98 A C 1.107 178.510 177.584 -0.302 0.000 1.156 98 A CA 0.640 52.515 52.037 -0.271 0.000 0.683 98 A CB -0.851 18.012 19.000 -0.229 0.000 0.808 98 A HN 0.133 nan 8.150 nan 0.000 0.455 99 L N -0.443 120.469 121.223 -0.518 0.000 2.439 99 L HA 0.341 4.681 4.340 0.000 0.000 0.259 99 L C 0.320 177.057 176.870 -0.222 0.000 1.129 99 L CA -0.387 54.175 54.840 -0.464 0.000 0.803 99 L CB 0.685 42.274 42.059 -0.784 0.000 1.161 99 L HN 0.368 nan 8.230 nan 0.000 0.462 100 Q N -0.103 119.702 119.800 0.008 0.000 2.496 100 Q HA 0.371 4.711 4.340 0.000 0.000 0.286 100 Q C 0.816 176.969 176.000 0.256 0.000 1.103 100 Q CA -0.842 55.073 55.803 0.186 0.000 0.813 100 Q CB 2.583 31.370 28.738 0.082 0.000 1.444 100 Q HN 0.489 nan 8.270 nan 0.000 0.443 101 I N 0.482 121.169 120.570 0.196 0.000 2.151 101 I HA -0.352 3.818 4.170 0.000 0.000 0.243 101 I C 2.538 178.656 176.117 0.002 0.000 1.080 101 I CA 1.526 62.843 61.300 0.028 0.000 1.339 101 I CB -0.288 37.604 38.000 -0.180 0.000 1.039 101 I HN 0.631 nan 8.210 nan 0.000 0.409 102 R N 0.646 121.148 120.500 0.002 0.000 2.103 102 R HA -0.194 4.146 4.340 0.000 0.000 0.242 102 R C 2.217 178.525 176.300 0.014 0.000 1.142 102 R CA 2.258 58.356 56.100 -0.004 0.000 0.960 102 R CB -0.399 29.903 30.300 0.003 0.000 0.858 102 R HN 0.336 nan 8.270 nan 0.000 0.439 103 T N 0.339 114.916 114.554 0.038 0.000 2.684 103 T HA -0.130 4.220 4.350 0.000 0.000 0.267 103 T C 1.881 176.611 174.700 0.051 0.000 1.036 103 T CA 1.607 63.730 62.100 0.037 0.000 1.148 103 T CB -0.277 68.613 68.868 0.037 0.000 0.863 103 T HN 0.063 nan 8.240 nan 0.000 0.436 104 V N 1.509 121.475 119.914 0.086 0.000 2.307 104 V HA -0.095 4.026 4.120 0.000 0.000 0.245 104 V C 2.537 178.635 176.094 0.007 0.000 1.045 104 V CA 1.404 63.745 62.300 0.068 0.000 1.024 104 V CB -0.740 31.131 31.823 0.079 0.000 0.651 104 V HN 0.432 nan 8.190 nan 0.000 0.449 105 L N -0.814 120.398 121.223 -0.018 0.000 2.046 105 L HA -0.188 4.152 4.340 0.000 0.000 0.208 105 L C 2.440 179.299 176.870 -0.019 0.000 1.077 105 L CA 1.451 56.266 54.840 -0.040 0.000 0.747 105 L CB -0.575 41.453 42.059 -0.051 0.000 0.896 105 L HN 0.301 nan 8.230 nan 0.000 0.432 106 L N -0.809 120.411 121.223 -0.004 0.000 2.046 106 L HA -0.215 4.125 4.340 0.000 0.000 0.208 106 L C 2.726 179.598 176.870 0.003 0.000 1.077 106 L CA 1.228 56.070 54.840 0.002 0.000 0.747 106 L CB -0.404 41.658 42.059 0.006 0.000 0.896 106 L HN 0.217 nan 8.230 nan 0.000 0.432 107 S N -0.138 115.566 115.700 0.006 0.000 2.383 107 S HA -0.107 4.363 4.470 0.000 0.000 0.227 107 S C 1.919 176.518 174.600 -0.003 0.000 1.026 107 S CA 1.109 59.312 58.200 0.006 0.000 0.981 107 S CB -0.206 63.004 63.200 0.016 0.000 0.818 107 S HN 0.293 nan 8.310 nan 0.000 0.472 108 I N 1.428 121.994 120.570 -0.008 0.000 2.252 108 I HA -0.216 3.954 4.170 0.000 0.000 0.245 108 I C 2.803 178.912 176.117 -0.014 0.000 1.102 108 I CA 1.201 62.495 61.300 -0.010 0.000 1.385 108 I CB -0.342 37.642 38.000 -0.027 0.000 1.064 108 I HN 0.349 nan 8.210 nan 0.000 0.414 109 Q N 1.149 120.942 119.800 -0.011 0.000 2.096 109 Q HA -0.244 4.097 4.340 0.000 0.000 0.204 109 Q C 2.283 178.283 176.000 0.000 0.000 0.982 109 Q CA 2.024 57.825 55.803 -0.003 0.000 0.850 109 Q CB -0.093 28.651 28.738 0.010 0.000 0.901 109 Q HN 0.546 nan 8.270 nan 0.000 0.422 110 A N 0.617 123.440 122.820 0.004 0.000 1.930 110 A HA -0.155 4.165 4.320 0.000 0.000 0.217 110 A C 1.970 179.559 177.584 0.009 0.000 1.175 110 A CA 1.177 53.221 52.037 0.012 0.000 0.627 110 A CB -0.675 18.331 19.000 0.010 0.000 0.815 110 A HN 0.488 nan 8.150 nan 0.000 0.443 111 L N -0.122 121.094 121.223 -0.012 0.000 2.079 111 L HA -0.120 4.220 4.340 0.000 0.000 0.210 111 L C 2.232 179.109 176.870 0.012 0.000 1.081 111 L CA 1.565 56.395 54.840 -0.017 0.000 0.752 111 L CB -0.400 41.618 42.059 -0.069 0.000 0.896 111 L HN 0.413 nan 8.230 nan 0.000 0.433 112 L N -0.868 120.307 121.223 -0.081 0.000 2.083 112 L HA -0.171 4.169 4.340 0.000 0.000 0.209 112 L C 2.527 179.471 176.870 0.123 0.000 1.083 112 L CA 1.196 55.961 54.840 -0.126 0.000 0.752 112 L CB -0.839 41.062 42.059 -0.263 0.000 0.899 112 L HN 0.382 nan 8.230 nan 0.000 0.433 113 A N -1.862 121.016 122.820 0.098 0.000 2.067 113 A HA -0.043 4.277 4.320 0.000 0.000 0.217 113 A C 1.626 179.274 177.584 0.107 0.000 1.156 113 A CA 0.995 53.110 52.037 0.129 0.000 0.683 113 A CB -0.023 19.030 19.000 0.088 0.000 0.808 113 A HN 0.255 nan 8.150 nan 0.000 0.455 114 S N 1.090 116.832 115.700 0.069 0.000 2.235 114 S HA 0.380 4.850 4.470 0.000 0.000 0.152 114 S C -2.945 171.623 174.600 -0.054 0.000 1.649 114 S CA -1.449 56.762 58.200 0.019 0.000 1.277 114 S CB 0.343 63.551 63.200 0.013 0.000 1.299 114 S HN 0.215 nan 8.310 nan 0.000 0.388 115 P HA 0.148 nan 4.420 nan 0.000 0.266 115 P C -0.708 176.349 177.300 -0.406 0.000 1.195 115 P CA -0.124 62.663 63.100 -0.520 0.000 0.768 115 P CB 0.338 31.291 31.700 -1.246 0.000 0.838 116 N N 3.636 122.134 118.700 -0.336 0.000 2.776 116 N HA 0.179 4.919 4.740 0.000 0.000 0.245 116 N C -1.678 173.689 175.510 -0.238 0.000 1.121 116 N CA -2.564 50.353 53.050 -0.221 0.000 0.852 116 N CB 0.681 39.098 38.487 -0.117 0.000 1.142 116 N HN 0.150 nan 8.380 nan 0.000 0.514 117 P HA -0.048 nan 4.420 nan 0.000 0.226 117 P C 0.141 177.385 177.300 -0.094 0.000 1.153 117 P CA 0.966 63.950 63.100 -0.193 0.000 0.777 117 P CB 0.416 32.039 31.700 -0.128 0.000 0.794 118 N N -0.342 118.314 118.700 -0.073 0.000 2.461 118 N HA -0.028 4.712 4.740 0.000 0.000 0.188 118 N C 0.686 176.170 175.510 -0.043 0.000 1.134 118 N CA -0.180 52.845 53.050 -0.043 0.000 0.878 118 N CB -0.083 38.386 38.487 -0.029 0.000 0.972 118 N HN 0.174 nan 8.380 nan 0.000 0.456 119 D N 1.429 121.794 120.400 -0.059 0.000 2.455 119 D HA -0.021 4.619 4.640 0.000 0.000 0.241 119 D C -1.317 174.960 176.300 -0.038 0.000 1.138 119 D CA -1.430 52.541 54.000 -0.047 0.000 0.877 119 D CB 1.280 42.046 40.800 -0.056 0.000 1.187 119 D HN 0.135 nan 8.370 nan 0.000 0.451 120 P HA -0.102 nan 4.420 nan 0.000 0.221 120 P C 1.258 178.545 177.300 -0.022 0.000 1.145 120 P CA 0.758 63.845 63.100 -0.021 0.000 0.795 120 P CB 0.278 31.969 31.700 -0.015 0.000 0.775 121 L N -1.391 119.817 121.223 -0.026 0.000 2.628 121 L HA 0.276 4.616 4.340 0.000 0.000 0.229 121 L C 1.214 178.063 176.870 -0.035 0.000 1.137 121 L CA -0.603 54.223 54.840 -0.025 0.000 0.909 121 L CB -0.390 41.657 42.059 -0.020 0.000 1.137 121 L HN -0.144 nan 8.230 nan 0.000 0.470 122 A N 1.247 124.038 122.820 -0.048 0.000 2.483 122 A HA 0.169 4.489 4.320 0.000 0.000 0.238 122 A C 0.498 178.048 177.584 -0.057 0.000 1.070 122 A CA -0.269 51.727 52.037 -0.068 0.000 0.770 122 A CB 0.043 18.988 19.000 -0.091 0.000 1.008 122 A HN 0.523 nan 8.150 nan 0.000 0.497 123 N N 0.254 118.912 118.700 -0.070 0.000 2.332 123 N HA 0.176 4.916 4.740 0.000 0.000 0.282 123 N C 0.222 175.702 175.510 -0.049 0.000 1.288 123 N CA 0.256 53.274 53.050 -0.053 0.000 0.949 123 N CB -0.053 38.400 38.487 -0.056 0.000 1.108 123 N HN 0.635 nan 8.380 nan 0.000 0.542 124 D N -2.081 118.301 120.400 -0.029 0.000 2.371 124 D HA -0.120 4.520 4.640 0.000 0.000 0.221 124 D C 1.319 177.612 176.300 -0.012 0.000 0.986 124 D CA 0.444 54.438 54.000 -0.009 0.000 0.899 124 D CB -0.354 40.456 40.800 0.017 0.000 0.902 124 D HN 0.385 nan 8.370 nan 0.000 0.530 125 V N -3.100 116.773 119.914 -0.068 0.000 3.461 125 V HA 0.300 4.420 4.120 0.000 0.000 0.267 125 V C 2.270 178.358 176.094 -0.010 0.000 1.186 125 V CA 0.466 62.715 62.300 -0.086 0.000 1.154 125 V CB -0.485 31.085 31.823 -0.422 0.000 0.802 125 V HN 0.210 nan 8.190 nan 0.000 0.474 126 A N 0.776 123.577 122.820 -0.032 0.000 1.892 126 A HA -0.225 4.096 4.320 0.000 0.000 0.218 126 A C 2.201 179.825 177.584 0.066 0.000 1.188 126 A CA 2.193 54.229 52.037 -0.002 0.000 0.631 126 A CB -0.621 18.355 19.000 -0.041 0.000 0.822 126 A HN 0.551 nan 8.150 nan 0.000 0.447 127 E N -0.422 119.803 120.200 0.043 0.000 2.085 127 E HA -0.188 4.162 4.350 0.000 0.000 0.194 127 E C 2.008 178.644 176.600 0.059 0.000 0.994 127 E CA 1.614 58.041 56.400 0.045 0.000 0.801 127 E CB -0.841 28.877 29.700 0.030 0.000 0.743 127 E HN 0.815 nan 8.360 nan 0.000 0.453 128 D N 0.265 120.708 120.400 0.071 0.000 2.117 128 D HA -0.173 4.467 4.640 0.000 0.000 0.198 128 D C 1.705 178.026 176.300 0.036 0.000 0.982 128 D CA 1.079 55.112 54.000 0.056 0.000 0.828 128 D CB -0.964 39.892 40.800 0.093 0.000 0.967 128 D HN 0.225 nan 8.370 nan 0.000 0.464 129 W N 0.536 121.806 121.300 -0.050 0.000 2.374 129 W HA -0.035 4.625 4.660 0.000 0.000 0.288 129 W C 2.038 178.525 176.519 -0.054 0.000 1.218 129 W CA 0.929 58.234 57.345 -0.067 0.000 1.245 129 W CB -0.125 29.258 29.460 -0.128 0.000 1.126 129 W HN 0.262 nan 8.180 nan 0.000 0.545 130 I N -0.092 120.579 120.570 0.168 0.000 2.429 130 I HA -0.216 3.954 4.170 0.000 0.000 0.247 130 I C 2.197 178.335 176.117 0.035 0.000 1.099 130 I CA 1.025 62.386 61.300 0.102 0.000 1.422 130 I CB -0.416 37.630 38.000 0.077 0.000 1.112 130 I HN -0.300 nan 8.210 nan 0.000 0.430 131 K N 0.344 120.755 120.400 0.019 0.000 2.361 131 K HA 0.023 4.343 4.320 0.000 0.000 0.196 131 K C 0.398 176.983 176.600 -0.024 0.000 1.039 131 K CA 0.517 56.803 56.287 -0.001 0.000 1.001 131 K CB -0.032 32.471 32.500 0.005 0.000 0.795 131 K HN 0.116 nan 8.250 nan 0.000 0.495 132 N N 1.505 120.176 118.700 -0.047 0.000 2.646 132 N HA -0.017 4.723 4.740 0.000 0.000 0.303 132 N C 0.638 176.056 175.510 -0.154 0.000 1.921 132 N CA -0.100 52.903 53.050 -0.079 0.000 0.872 132 N CB 0.447 38.898 38.487 -0.061 0.000 1.327 132 N HN 0.146 nan 8.380 nan 0.000 0.492 133 E N -0.262 119.832 120.200 -0.177 0.000 2.130 133 E HA -0.310 4.040 4.350 0.000 0.000 0.196 133 E C 0.886 177.283 176.600 -0.337 0.000 0.998 133 E CA 1.198 57.405 56.400 -0.321 0.000 0.806 133 E CB -0.128 29.439 29.700 -0.220 0.000 0.738 133 E HN 0.549 nan 8.360 nan 0.000 0.459 134 Q N 0.416 120.091 119.800 -0.209 0.000 2.124 134 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 134 Q C 2.421 178.300 176.000 -0.202 0.000 0.977 134 Q CA 1.413 57.106 55.803 -0.183 0.000 0.850 134 Q CB -0.228 28.440 28.738 -0.116 0.000 0.901 134 Q HN 0.552 nan 8.270 nan 0.000 0.429 135 G N 0.665 109.355 108.800 -0.183 0.000 2.408 135 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 135 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 135 G C 1.501 176.263 174.900 -0.229 0.000 1.150 135 G CA 0.818 45.818 45.100 -0.167 0.000 0.776 135 G HN 0.403 nan 8.290 nan 0.000 0.542 136 A N 1.097 123.730 122.820 -0.311 0.000 1.877 136 A HA 0.001 4.321 4.320 0.000 0.000 0.216 136 A C 2.293 179.536 177.584 -0.568 0.000 1.186 136 A CA 1.923 53.725 52.037 -0.391 0.000 0.620 136 A CB -0.373 18.231 19.000 -0.659 0.000 0.822 136 A HN 0.357 nan 8.150 nan 0.000 0.443 137 K N -0.238 119.746 120.400 -0.693 0.000 2.147 137 K HA -0.051 4.269 4.320 0.000 0.000 0.205 137 K C 2.244 178.676 176.600 -0.281 0.000 1.049 137 K CA 1.042 57.020 56.287 -0.514 0.000 0.936 137 K CB -0.311 31.954 32.500 -0.392 0.000 0.722 137 K HN 0.452 nan 8.250 nan 0.000 0.446 138 A N 1.796 124.474 122.820 -0.235 0.000 1.898 138 A HA -0.199 4.121 4.320 0.000 0.000 0.216 138 A C 2.061 179.556 177.584 -0.147 0.000 1.181 138 A CA 1.575 53.521 52.037 -0.152 0.000 0.620 138 A CB -0.319 18.604 19.000 -0.128 0.000 0.819 138 A HN 0.197 nan 8.150 nan 0.000 0.442 139 K N -0.351 119.902 120.400 -0.244 0.000 2.097 139 K HA -0.045 4.275 4.320 0.000 0.000 0.206 139 K C 2.101 178.509 176.600 -0.320 0.000 1.049 139 K CA 1.123 57.189 56.287 -0.369 0.000 0.933 139 K CB -0.299 31.723 32.500 -0.796 0.000 0.717 139 K HN 0.373 nan 8.250 nan 0.000 0.442 140 A N 1.124 123.843 122.820 -0.168 0.000 1.933 140 A HA -0.177 4.143 4.320 0.000 0.000 0.218 140 A C 2.089 179.747 177.584 0.123 0.000 1.175 140 A CA 1.571 53.667 52.037 0.097 0.000 0.628 140 A CB -0.484 18.585 19.000 0.116 0.000 0.814 140 A HN 0.355 nan 8.150 nan 0.000 0.444 141 R N -0.325 120.183 120.500 0.013 0.000 2.075 141 R HA -0.122 4.218 4.340 0.000 0.000 0.232 141 R C 2.189 178.575 176.300 0.143 0.000 1.126 141 R CA 1.557 57.695 56.100 0.063 0.000 0.963 141 R CB -0.264 30.034 30.300 -0.004 0.000 0.858 141 R HN 0.703 nan 8.270 nan 0.000 0.435 142 E N -0.585 119.697 120.200 0.137 0.000 2.077 142 E HA -0.214 4.136 4.350 0.000 0.000 0.193 142 E C 1.358 178.142 176.600 0.306 0.000 0.989 142 E CA 1.301 57.806 56.400 0.175 0.000 0.800 142 E CB -0.117 29.680 29.700 0.161 0.000 0.746 142 E HN 0.407 nan 8.360 nan 0.000 0.452 143 W N 0.885 122.262 121.300 0.128 0.000 2.402 143 W HA -0.059 4.601 4.660 0.000 0.000 0.286 143 W C 2.426 179.147 176.519 0.337 0.000 1.221 143 W CA 1.465 58.992 57.345 0.304 0.000 1.257 143 W CB -0.704 29.000 29.460 0.405 0.000 1.120 143 W HN 0.098 nan 8.180 nan 0.000 0.551 144 T N -0.158 114.706 114.554 0.517 0.000 2.737 144 T HA -0.221 4.129 4.350 0.000 0.000 0.265 144 T C 1.823 176.629 174.700 0.176 0.000 1.038 144 T CA 1.755 64.092 62.100 0.395 0.000 1.144 144 T CB -0.244 68.881 68.868 0.428 0.000 0.866 144 T HN 0.131 nan 8.240 nan 0.000 0.434 145 K N 0.874 121.353 120.400 0.132 0.000 2.032 145 K HA -0.054 4.266 4.320 0.000 0.000 0.209 145 K C 2.182 178.750 176.600 -0.053 0.000 1.048 145 K CA 1.246 57.553 56.287 0.034 0.000 0.927 145 K CB -0.303 32.212 32.500 0.025 0.000 0.712 145 K HN 0.289 nan 8.250 nan 0.000 0.441 146 L N -0.655 120.491 121.223 -0.129 0.000 2.072 146 L HA -0.124 4.216 4.340 0.000 0.000 0.205 146 L C 1.821 178.379 176.870 -0.520 0.000 1.079 146 L CA 1.192 55.778 54.840 -0.423 0.000 0.752 146 L CB -0.274 41.326 42.059 -0.765 0.000 0.906 146 L HN 0.241 nan 8.230 nan 0.000 0.436 147 Y N -0.799 119.487 120.300 -0.023 0.000 2.535 147 Y HA 0.396 4.947 4.550 0.000 0.000 0.266 147 Y C 1.398 177.258 175.900 -0.067 0.000 1.088 147 Y CA -0.242 57.836 58.100 -0.036 0.000 1.285 147 Y CB 0.061 38.516 38.460 -0.008 0.000 1.166 147 Y HN -0.029 nan 8.280 nan 0.000 0.525 148 A N 1.067 123.890 122.820 0.006 0.000 2.287 148 A HA 0.372 4.692 4.320 0.000 0.000 0.273 148 A C -0.020 177.489 177.584 -0.126 0.000 1.091 148 A CA -0.679 51.229 52.037 -0.215 0.000 0.817 148 A CB 0.425 19.083 19.000 -0.570 0.000 1.069 148 A HN -0.036 nan 8.150 nan 0.000 0.492 149 K N 0.917 121.239 120.400 -0.130 0.000 2.237 149 K HA 0.450 4.770 4.320 0.000 0.000 0.270 149 K C 0.832 177.402 176.600 -0.051 0.000 1.015 149 K CA 0.077 56.328 56.287 -0.060 0.000 0.949 149 K CB 0.629 33.109 32.500 -0.034 0.000 0.976 149 K HN 0.815 nan 8.250 nan 0.000 0.472 150 K N 0.000 120.387 120.400 -0.021 0.000 2.780 150 K HA 0.000 4.320 4.320 0.000 0.000 0.191 150 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 150 K CB 0.000 32.501 32.500 0.002 0.000 1.064 150 K HN 0.000 nan 8.250 nan 0.000 0.543