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 1sbq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKNALRKQI LQKRMALSTI EKSHLDQKIN QKLVAFLTPK PCIKTIALYE DATA SEQUENCE PIKNEVTFVD FFFEFLKINQ IRAVYPKVIS DTEIIFIDQE TNTFEPNQID DATA SEQUENCE CFLIPLVGFN KDNYRLGFGK GYYDRYLMQL TRQQPKIGIA YSFQKGDFLA DATA SEQUENCE DPWDVQLDLI INDE 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 0.000 176.344 176.300 0.073 0.000 1.140 1 M CA 0.000 55.329 55.300 0.049 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 D N 1.058 121.484 120.400 0.044 0.000 2.175 2 D HA 0.339 4.978 4.640 -0.001 0.000 0.248 2 D C 0.867 177.163 176.300 -0.008 0.000 1.047 2 D CA -0.033 53.982 54.000 0.025 0.000 0.883 2 D CB 1.547 42.351 40.800 0.007 0.000 1.180 2 D HN 0.079 nan 8.370 nan 0.000 0.438 3 K N 1.725 122.093 120.400 -0.053 0.000 2.057 3 K HA -0.119 4.201 4.320 -0.001 0.000 0.207 3 K C 1.418 177.936 176.600 -0.137 0.000 1.049 3 K CA 0.888 57.063 56.287 -0.186 0.000 0.931 3 K CB -0.048 32.325 32.500 -0.212 0.000 0.714 3 K HN 0.444 nan 8.250 nan 0.000 0.440 4 N N 1.244 119.900 118.700 -0.075 0.000 2.104 4 N HA -0.184 4.555 4.740 -0.001 0.000 0.190 4 N C 1.839 177.318 175.510 -0.052 0.000 1.024 4 N CA 1.414 54.430 53.050 -0.057 0.000 0.853 4 N CB -0.360 38.109 38.487 -0.031 0.000 1.008 4 N HN 0.193 nan 8.380 nan 0.000 0.424 5 A N 2.051 124.847 122.820 -0.040 0.000 1.851 5 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 5 A C 2.470 180.032 177.584 -0.037 0.000 1.195 5 A CA 1.114 53.133 52.037 -0.029 0.000 0.622 5 A CB -0.955 18.036 19.000 -0.014 0.000 0.831 5 A HN 0.187 nan 8.150 nan 0.000 0.444 6 L N -1.108 120.083 121.223 -0.053 0.000 1.955 6 L HA -0.247 4.092 4.340 -0.001 0.000 0.213 6 L C 2.929 179.759 176.870 -0.068 0.000 1.072 6 L CA 1.864 56.669 54.840 -0.059 0.000 0.755 6 L CB -0.578 41.421 42.059 -0.101 0.000 0.888 6 L HN 0.401 nan 8.230 nan 0.000 0.432 7 R N -0.204 120.229 120.500 -0.111 0.000 2.140 7 R HA -0.261 4.078 4.340 -0.001 0.000 0.250 7 R C 2.298 178.562 176.300 -0.061 0.000 1.150 7 R CA 1.637 57.672 56.100 -0.108 0.000 0.966 7 R CB -0.385 29.837 30.300 -0.130 0.000 0.869 7 R HN 0.167 nan 8.270 nan 0.000 0.445 8 K N 0.905 121.277 120.400 -0.048 0.000 2.031 8 K HA -0.092 4.227 4.320 -0.001 0.000 0.205 8 K C 2.099 178.685 176.600 -0.023 0.000 1.049 8 K CA 1.436 57.704 56.287 -0.031 0.000 0.939 8 K CB -0.056 32.427 32.500 -0.029 0.000 0.717 8 K HN 0.219 nan 8.250 nan 0.000 0.438 9 Q N -0.319 119.469 119.800 -0.020 0.000 2.124 9 Q HA -0.062 4.277 4.340 -0.001 0.000 0.202 9 Q C 2.023 178.024 176.000 0.002 0.000 0.977 9 Q CA 1.346 57.140 55.803 -0.016 0.000 0.850 9 Q CB -0.070 28.663 28.738 -0.009 0.000 0.901 9 Q HN 0.298 nan 8.270 nan 0.000 0.429 10 I N 0.331 120.926 120.570 0.043 0.000 2.233 10 I HA -0.238 3.931 4.170 -0.001 0.000 0.243 10 I C 2.058 178.247 176.117 0.120 0.000 1.093 10 I CA 0.908 62.292 61.300 0.140 0.000 1.380 10 I CB -0.202 37.884 38.000 0.142 0.000 1.067 10 I HN 0.190 nan 8.210 nan 0.000 0.413 11 L N 0.261 121.514 121.223 0.051 0.000 2.127 11 L HA -0.245 4.094 4.340 -0.001 0.000 0.211 11 L C 2.626 179.509 176.870 0.020 0.000 1.089 11 L CA 1.114 55.981 54.840 0.045 0.000 0.757 11 L CB -0.605 41.462 42.059 0.012 0.000 0.899 11 L HN 0.300 nan 8.230 nan 0.000 0.434 12 Q N 0.939 120.731 119.800 -0.013 0.000 2.020 12 Q HA -0.195 4.144 4.340 -0.001 0.000 0.202 12 Q C 2.129 178.065 176.000 -0.106 0.000 0.982 12 Q CA 1.805 57.578 55.803 -0.050 0.000 0.838 12 Q CB -0.014 28.690 28.738 -0.057 0.000 0.899 12 Q HN 0.313 nan 8.270 nan 0.000 0.423 13 K N -0.472 119.818 120.400 -0.183 0.000 2.097 13 K HA -0.083 4.236 4.320 -0.001 0.000 0.205 13 K C 2.311 178.674 176.600 -0.394 0.000 1.050 13 K CA 1.174 57.201 56.287 -0.435 0.000 0.938 13 K CB -0.099 31.891 32.500 -0.849 0.000 0.718 13 K HN 0.108 nan 8.250 nan 0.000 0.442 14 R N 0.493 120.951 120.500 -0.071 0.000 2.073 14 R HA -0.017 4.322 4.340 -0.001 0.000 0.234 14 R C 2.384 178.703 176.300 0.033 0.000 1.134 14 R CA 1.566 57.744 56.100 0.131 0.000 0.952 14 R CB -0.154 30.326 30.300 0.300 0.000 0.850 14 R HN 0.178 nan 8.270 nan 0.000 0.433 15 M N -0.312 119.297 119.600 0.015 0.000 2.159 15 M HA -0.103 4.377 4.480 -0.001 0.000 0.263 15 M C 2.350 178.633 176.300 -0.029 0.000 1.063 15 M CA 1.512 56.816 55.300 0.007 0.000 1.110 15 M CB -0.224 32.380 32.600 0.007 0.000 1.374 15 M HN 0.234 nan 8.290 nan 0.000 0.411 16 A N 0.385 123.160 122.820 -0.075 0.000 2.121 16 A HA 0.068 4.388 4.320 -0.001 0.000 0.218 16 A C 1.146 178.671 177.584 -0.098 0.000 1.154 16 A CA 0.277 52.259 52.037 -0.092 0.000 0.679 16 A CB -0.667 18.257 19.000 -0.128 0.000 0.795 16 A HN 0.373 nan 8.150 nan 0.000 0.458 17 L N 1.858 123.013 121.223 -0.114 0.000 2.540 17 L HA 0.032 4.372 4.340 -0.001 0.000 0.276 17 L C 0.995 177.837 176.870 -0.048 0.000 1.212 17 L CA -0.186 54.593 54.840 -0.102 0.000 0.893 17 L CB 0.474 42.460 42.059 -0.121 0.000 1.138 17 L HN 0.477 nan 8.230 nan 0.000 0.491 18 S N 0.938 116.616 115.700 -0.036 0.000 2.601 18 S HA 0.141 4.610 4.470 -0.001 0.000 0.271 18 S C 1.092 175.699 174.600 0.011 0.000 1.305 18 S CA -0.609 57.584 58.200 -0.011 0.000 1.022 18 S CB 1.564 64.757 63.200 -0.012 0.000 0.940 18 S HN 0.654 nan 8.310 nan 0.000 0.525 19 T N 2.396 116.963 114.554 0.021 0.000 2.778 19 T HA -0.116 4.233 4.350 -0.001 0.000 0.269 19 T C 1.565 176.294 174.700 0.048 0.000 1.050 19 T CA 1.814 63.936 62.100 0.037 0.000 1.137 19 T CB -0.582 68.307 68.868 0.035 0.000 0.860 19 T HN 0.634 nan 8.240 nan 0.000 0.468 20 I N 0.336 120.930 120.570 0.040 0.000 2.286 20 I HA -0.083 4.086 4.170 -0.001 0.000 0.245 20 I C 2.705 178.866 176.117 0.074 0.000 1.104 20 I CA 1.092 62.422 61.300 0.051 0.000 1.397 20 I CB -0.265 37.752 38.000 0.030 0.000 1.072 20 I HN 0.168 nan 8.210 nan 0.000 0.417 21 E N 1.588 121.819 120.200 0.052 0.000 2.047 21 E HA -0.233 4.117 4.350 -0.001 0.000 0.191 21 E C 2.127 178.795 176.600 0.114 0.000 0.987 21 E CA 1.442 57.886 56.400 0.072 0.000 0.799 21 E CB -0.063 29.647 29.700 0.016 0.000 0.752 21 E HN 0.186 nan 8.360 nan 0.000 0.449 22 K N -0.270 120.170 120.400 0.066 0.000 2.026 22 K HA -0.124 4.195 4.320 -0.001 0.000 0.208 22 K C 2.235 178.915 176.600 0.133 0.000 1.048 22 K CA 1.545 57.881 56.287 0.081 0.000 0.929 22 K CB -0.204 32.341 32.500 0.075 0.000 0.713 22 K HN 0.052 nan 8.250 nan 0.000 0.439 23 S N 0.170 115.941 115.700 0.119 0.000 2.365 23 S HA -0.230 4.239 4.470 -0.001 0.000 0.225 23 S C 1.825 176.501 174.600 0.127 0.000 1.039 23 S CA 1.577 59.847 58.200 0.117 0.000 1.033 23 S CB -0.634 62.633 63.200 0.111 0.000 0.887 23 S HN 0.511 nan 8.310 nan 0.000 0.447 24 H N 0.467 119.584 119.070 0.078 0.000 2.389 24 H HA 0.017 4.572 4.556 -0.001 0.000 0.299 24 H C 2.042 177.427 175.328 0.096 0.000 1.081 24 H CA 1.156 57.252 56.048 0.081 0.000 1.345 24 H CB -0.302 29.497 29.762 0.062 0.000 1.393 24 H HN 0.237 nan 8.280 nan 0.000 0.520 25 L N 1.491 122.706 121.223 -0.014 0.000 2.027 25 L HA -0.116 4.224 4.340 -0.001 0.000 0.206 25 L C 2.077 178.954 176.870 0.011 0.000 1.074 25 L CA 1.644 56.496 54.840 0.019 0.000 0.745 25 L CB -0.861 41.360 42.059 0.271 0.000 0.898 25 L HN 0.224 nan 8.230 nan 0.000 0.433 26 D N -1.314 119.124 120.400 0.063 0.000 2.144 26 D HA -0.224 4.416 4.640 -0.001 0.000 0.200 26 D C 2.104 178.365 176.300 -0.065 0.000 0.978 26 D CA 1.060 55.044 54.000 -0.027 0.000 0.833 26 D CB -0.067 40.728 40.800 -0.009 0.000 0.961 26 D HN 0.421 nan 8.370 nan 0.000 0.470 27 Q N 0.842 120.634 119.800 -0.013 0.000 2.061 27 Q HA -0.242 4.097 4.340 -0.001 0.000 0.204 27 Q C 1.956 177.998 176.000 0.069 0.000 0.984 27 Q CA 1.945 57.799 55.803 0.084 0.000 0.846 27 Q CB 0.016 28.821 28.738 0.112 0.000 0.902 27 Q HN -0.016 nan 8.270 nan 0.000 0.421 28 K N 0.418 120.771 120.400 -0.079 0.000 2.097 28 K HA -0.056 4.263 4.320 -0.001 0.000 0.205 28 K C 1.761 178.332 176.600 -0.048 0.000 1.050 28 K CA 1.580 57.823 56.287 -0.074 0.000 0.938 28 K CB -0.325 32.070 32.500 -0.175 0.000 0.718 28 K HN 0.427 nan 8.250 nan 0.000 0.442 29 I N 0.706 121.221 120.570 -0.092 0.000 2.252 29 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 29 I C 1.432 177.459 176.117 -0.150 0.000 1.102 29 I CA 1.353 62.568 61.300 -0.141 0.000 1.385 29 I CB -0.360 37.509 38.000 -0.218 0.000 1.064 29 I HN 0.221 nan 8.210 nan 0.000 0.414 30 N N 0.270 118.878 118.700 -0.152 0.000 2.381 30 N HA -0.204 4.536 4.740 -0.001 0.000 0.182 30 N C 1.747 177.312 175.510 0.093 0.000 1.025 30 N CA 0.668 53.604 53.050 -0.189 0.000 0.888 30 N CB -0.092 38.141 38.487 -0.424 0.000 0.965 30 N HN 0.383 nan 8.380 nan 0.000 0.438 31 Q N 0.687 120.614 119.800 0.213 0.000 2.083 31 Q HA -0.051 4.288 4.340 -0.001 0.000 0.198 31 Q C 1.350 177.393 176.000 0.073 0.000 0.969 31 Q CA 1.165 57.103 55.803 0.225 0.000 0.838 31 Q CB 0.168 28.988 28.738 0.137 0.000 0.900 31 Q HN 0.259 nan 8.270 nan 0.000 0.436 32 K N 0.322 120.731 120.400 0.015 0.000 2.097 32 K HA -0.079 4.240 4.320 -0.001 0.000 0.205 32 K C 2.144 178.741 176.600 -0.004 0.000 1.050 32 K CA 0.811 57.092 56.287 -0.010 0.000 0.938 32 K CB -0.088 32.383 32.500 -0.048 0.000 0.718 32 K HN 0.244 nan 8.250 nan 0.000 0.442 33 L N 0.898 122.094 121.223 -0.044 0.000 2.017 33 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 33 L C 2.165 179.050 176.870 0.025 0.000 1.073 33 L CA 1.293 56.116 54.840 -0.029 0.000 0.745 33 L CB -0.177 41.779 42.059 -0.171 0.000 0.894 33 L HN 0.031 nan 8.230 nan 0.000 0.432 34 V N -0.015 119.871 119.914 -0.046 0.000 2.407 34 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 34 V C 2.720 178.643 176.094 -0.284 0.000 1.055 34 V CA 1.623 63.719 62.300 -0.340 0.000 1.049 34 V CB -0.745 30.935 31.823 -0.238 0.000 0.662 34 V HN 0.558 nan 8.190 nan 0.000 0.455 35 A N -0.794 121.977 122.820 -0.082 0.000 2.019 35 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 35 A C 2.060 179.658 177.584 0.022 0.000 1.164 35 A CA 1.819 53.838 52.037 -0.029 0.000 0.644 35 A CB -0.608 18.398 19.000 0.010 0.000 0.805 35 A HN 0.564 nan 8.150 nan 0.000 0.449 36 F N -0.110 119.784 119.950 -0.094 0.000 2.187 36 F HA -0.004 4.523 4.527 -0.001 0.000 0.295 36 F C 1.616 177.392 175.800 -0.041 0.000 1.091 36 F CA 1.118 59.082 58.000 -0.060 0.000 1.308 36 F CB -0.105 38.859 39.000 -0.061 0.000 1.030 36 F HN 0.120 nan 8.300 nan 0.000 0.487 37 L N 0.185 121.316 121.223 -0.152 0.000 2.131 37 L HA -0.080 4.259 4.340 -0.001 0.000 0.206 37 L C 2.434 179.298 176.870 -0.010 0.000 1.087 37 L CA 1.809 56.563 54.840 -0.143 0.000 0.767 37 L CB -1.704 40.395 42.059 0.067 0.000 0.917 37 L HN 0.093 nan 8.230 nan 0.000 0.441 38 T N 0.790 115.346 114.554 0.003 0.000 2.649 38 T HA -0.150 4.200 4.350 -0.001 0.000 0.268 38 T C -0.582 174.156 174.700 0.064 0.000 1.036 38 T CA 2.002 64.199 62.100 0.162 0.000 1.157 38 T CB -1.178 67.735 68.868 0.075 0.000 0.861 38 T HN 0.345 nan 8.240 nan 0.000 0.445 39 P HA 0.229 nan 4.420 nan 0.000 0.261 39 P C -0.308 176.935 177.300 -0.095 0.000 1.352 39 P CA 0.380 63.447 63.100 -0.056 0.000 0.891 39 P CB 0.070 31.731 31.700 -0.064 0.000 1.383 40 K N 1.853 122.182 120.400 -0.119 0.000 2.602 40 K HA 0.223 4.542 4.320 -0.001 0.000 0.201 40 K C -1.693 174.866 176.600 -0.070 0.000 1.070 40 K CA -1.569 54.637 56.287 -0.136 0.000 1.026 40 K CB 1.211 33.553 32.500 -0.262 0.000 1.534 40 K HN 0.032 nan 8.250 nan 0.000 0.560 41 P HA -0.150 nan 4.420 nan 0.000 0.222 41 P C 0.538 177.812 177.300 -0.043 0.000 1.147 41 P CA 0.904 63.981 63.100 -0.039 0.000 0.790 41 P CB 0.111 31.791 31.700 -0.034 0.000 0.780 42 C N -0.315 118.960 119.300 -0.042 0.000 2.539 42 C HA 0.186 4.645 4.460 -0.001 0.000 0.271 42 C C 1.462 176.429 174.990 -0.037 0.000 1.412 42 C CA -0.341 58.657 59.018 -0.034 0.000 1.729 42 C CB -1.846 25.879 27.740 -0.026 0.000 1.739 42 C HN 0.150 nan 8.230 nan 0.000 0.570 43 I N 1.737 122.280 120.570 -0.046 0.000 2.281 43 I HA 0.097 4.266 4.170 -0.001 0.000 0.293 43 I C 0.777 176.856 176.117 -0.064 0.000 1.085 43 I CA 0.437 61.706 61.300 -0.051 0.000 1.257 43 I CB 0.481 38.455 38.000 -0.043 0.000 1.430 43 I HN 0.220 nan 8.210 nan 0.000 0.489 44 K N 2.728 123.088 120.400 -0.068 0.000 2.373 44 K HA 0.227 4.546 4.320 -0.001 0.000 0.200 44 K C -0.199 176.343 176.600 -0.097 0.000 1.054 44 K CA 0.294 56.536 56.287 -0.074 0.000 1.065 44 K CB 0.914 33.387 32.500 -0.046 0.000 0.886 44 K HN 0.438 nan 8.250 nan 0.000 0.546 45 T N 0.872 115.351 114.554 -0.125 0.000 2.991 45 T HA 0.458 4.807 4.350 -0.001 0.000 0.303 45 T C -1.463 173.070 174.700 -0.278 0.000 1.015 45 T CA -0.532 61.446 62.100 -0.203 0.000 1.007 45 T CB 1.692 70.469 68.868 -0.152 0.000 1.034 45 T HN 0.041 nan 8.240 nan 0.000 0.446 46 I N 2.331 122.697 120.570 -0.339 0.000 2.582 46 I HA 0.767 4.937 4.170 -0.001 0.000 0.292 46 I C -0.688 175.128 176.117 -0.502 0.000 1.066 46 I CA -1.016 60.054 61.300 -0.383 0.000 1.053 46 I CB 1.400 39.262 38.000 -0.231 0.000 1.241 46 I HN 0.752 nan 8.210 nan 0.000 0.421 47 A N 7.930 130.368 122.820 -0.636 0.000 2.289 47 A HA 0.698 5.018 4.320 -0.001 0.000 0.298 47 A C -0.673 176.699 177.584 -0.354 0.000 1.208 47 A CA -0.351 51.317 52.037 -0.615 0.000 0.845 47 A CB 0.388 18.776 19.000 -1.020 0.000 1.125 47 A HN 0.736 nan 8.150 nan 0.000 0.517 48 L N 0.978 121.962 121.223 -0.398 0.000 2.535 48 L HA 0.752 5.091 4.340 -0.001 0.000 0.259 48 L C -0.341 176.536 176.870 0.012 0.000 1.263 48 L CA -1.047 53.530 54.840 -0.439 0.000 1.282 48 L CB 0.905 42.418 42.059 -0.910 0.000 1.901 48 L HN 0.842 nan 8.230 nan 0.000 0.572 49 Y N -1.941 118.449 120.300 0.150 0.000 2.638 49 Y HA 0.540 5.089 4.550 -0.001 0.000 0.335 49 Y C -1.379 174.792 175.900 0.452 0.000 1.155 49 Y CA -1.570 56.734 58.100 0.340 0.000 1.046 49 Y CB 0.809 39.458 38.460 0.316 0.000 1.303 49 Y HN 0.350 nan 8.280 nan 0.000 0.460 50 E N 3.164 123.740 120.200 0.627 0.000 2.046 50 E HA 0.369 4.719 4.350 -0.001 0.000 0.279 50 E C -2.669 174.215 176.600 0.474 0.000 0.989 50 E CA -2.023 54.643 56.400 0.444 0.000 0.798 50 E CB 0.773 30.617 29.700 0.239 0.000 1.086 50 E HN 0.362 nan 8.360 nan 0.000 0.399 51 P HA -0.086 nan 4.420 nan 0.000 0.255 51 P C -0.552 176.882 177.300 0.224 0.000 1.173 51 P CA 0.580 63.917 63.100 0.395 0.000 0.780 51 P CB 0.263 32.120 31.700 0.262 0.000 0.758 52 I N 2.755 123.426 120.570 0.169 0.000 2.970 52 I HA 0.154 4.324 4.170 -0.001 0.000 0.310 52 I C 0.992 177.188 176.117 0.132 0.000 1.010 52 I CA -1.097 60.271 61.300 0.114 0.000 1.228 52 I CB 0.871 38.909 38.000 0.064 0.000 1.433 52 I HN 0.106 nan 8.210 nan 0.000 0.573 53 K N 3.703 124.174 120.400 0.118 0.000 2.473 53 K HA -0.114 4.205 4.320 -0.001 0.000 0.277 53 K C 0.288 176.977 176.600 0.149 0.000 1.052 53 K CA 0.927 57.286 56.287 0.119 0.000 1.114 53 K CB -0.198 32.361 32.500 0.099 0.000 0.869 53 K HN 0.669 nan 8.250 nan 0.000 0.481 54 N N 0.742 119.538 118.700 0.160 0.000 2.946 54 N HA -0.197 4.542 4.740 -0.001 0.000 0.207 54 N C -0.692 175.000 175.510 0.304 0.000 0.906 54 N CA 1.328 54.505 53.050 0.212 0.000 1.035 54 N CB -1.084 37.518 38.487 0.192 0.000 0.998 54 N HN 0.727 nan 8.380 nan 0.000 0.595 55 E N 1.215 121.549 120.200 0.223 0.000 2.408 55 E HA 0.280 4.629 4.350 -0.001 0.000 0.259 55 E C 0.224 176.878 176.600 0.091 0.000 1.110 55 E CA -0.338 56.154 56.400 0.153 0.000 0.929 55 E CB 0.998 30.758 29.700 0.100 0.000 0.971 55 E HN -0.029 nan 8.360 nan 0.000 0.438 56 V N 2.333 122.128 119.914 -0.199 0.000 2.694 56 V HA -0.043 4.076 4.120 -0.001 0.000 0.306 56 V C 0.461 176.382 176.094 -0.288 0.000 1.054 56 V CA 0.575 62.644 62.300 -0.384 0.000 1.161 56 V CB 0.794 32.225 31.823 -0.653 0.000 0.916 56 V HN 0.652 nan 8.190 nan 0.000 0.490 57 T N 5.394 119.795 114.554 -0.255 0.000 2.907 57 T HA 0.542 4.891 4.350 -0.001 0.000 0.284 57 T C -0.404 174.008 174.700 -0.480 0.000 1.004 57 T CA -0.080 61.862 62.100 -0.262 0.000 1.063 57 T CB 0.643 69.489 68.868 -0.036 0.000 0.992 57 T HN 0.318 nan 8.240 nan 0.000 0.483 58 F N 1.812 121.664 119.950 -0.163 0.000 2.411 58 F HA 0.447 4.974 4.527 -0.001 0.000 0.355 58 F C 0.635 176.408 175.800 -0.045 0.000 1.117 58 F CA -0.596 57.218 58.000 -0.310 0.000 1.139 58 F CB 0.821 39.579 39.000 -0.404 0.000 1.120 58 F HN 0.197 nan 8.300 nan 0.000 0.493 59 V N 3.835 123.721 119.914 -0.046 0.000 3.036 59 V HA 0.052 4.171 4.120 -0.001 0.000 0.308 59 V C 0.628 176.807 176.094 0.142 0.000 1.070 59 V CA -0.322 61.968 62.300 -0.016 0.000 1.056 59 V CB 1.384 33.046 31.823 -0.269 0.000 1.084 59 V HN 0.901 nan 8.190 nan 0.000 0.471 60 D N 2.733 123.252 120.400 0.199 0.000 2.149 60 D HA -0.316 4.323 4.640 -0.001 0.000 0.194 60 D C 1.454 177.926 176.300 0.286 0.000 1.001 60 D CA 2.411 56.581 54.000 0.283 0.000 0.849 60 D CB -0.542 40.380 40.800 0.202 0.000 0.939 60 D HN 0.694 nan 8.370 nan 0.000 0.449 61 F N -0.484 119.606 119.950 0.233 0.000 2.502 61 F HA 0.115 4.642 4.527 -0.001 0.000 0.298 61 F C 1.762 177.694 175.800 0.219 0.000 1.111 61 F CA -0.286 57.829 58.000 0.191 0.000 1.445 61 F CB -0.776 38.308 39.000 0.140 0.000 1.081 61 F HN 0.002 nan 8.300 nan 0.000 0.558 62 F N 0.940 120.721 119.950 -0.282 0.000 2.084 62 F HA -0.040 4.487 4.527 -0.001 0.000 0.296 62 F C 1.815 177.593 175.800 -0.036 0.000 1.111 62 F CA 1.237 59.112 58.000 -0.208 0.000 1.224 62 F CB -1.029 37.695 39.000 -0.460 0.000 0.991 62 F HN -0.039 nan 8.300 nan 0.000 0.471 63 F N 0.840 120.713 119.950 -0.129 0.000 2.216 63 F HA -0.153 4.373 4.527 -0.001 0.000 0.300 63 F C 2.457 178.174 175.800 -0.138 0.000 1.085 63 F CA 1.440 59.310 58.000 -0.217 0.000 1.326 63 F CB -0.687 38.292 39.000 -0.035 0.000 1.027 63 F HN 0.074 nan 8.300 nan 0.000 0.497 64 E N 0.448 120.749 120.200 0.168 0.000 2.072 64 E HA -0.247 4.103 4.350 -0.001 0.000 0.191 64 E C 1.976 178.614 176.600 0.062 0.000 0.985 64 E CA 1.184 57.661 56.400 0.129 0.000 0.801 64 E CB -0.714 29.103 29.700 0.195 0.000 0.750 64 E HN 0.382 nan 8.360 nan 0.000 0.452 65 F N 0.676 120.596 119.950 -0.050 0.000 2.161 65 F HA -0.127 4.400 4.527 -0.001 0.000 0.300 65 F C 1.728 177.420 175.800 -0.179 0.000 1.089 65 F CA 1.378 59.326 58.000 -0.087 0.000 1.282 65 F CB -0.115 38.844 39.000 -0.068 0.000 1.010 65 F HN 0.044 nan 8.300 nan 0.000 0.485 66 L N 0.237 121.268 121.223 -0.321 0.000 2.027 66 L HA -0.201 4.139 4.340 -0.001 0.000 0.206 66 L C 2.621 179.318 176.870 -0.287 0.000 1.074 66 L CA 1.753 56.366 54.840 -0.380 0.000 0.745 66 L CB -0.937 40.907 42.059 -0.359 0.000 0.898 66 L HN 0.126 nan 8.230 nan 0.000 0.433 67 K N 1.098 121.393 120.400 -0.174 0.000 2.026 67 K HA -0.185 4.134 4.320 -0.001 0.000 0.208 67 K C 2.101 178.610 176.600 -0.151 0.000 1.048 67 K CA 1.471 57.686 56.287 -0.119 0.000 0.929 67 K CB -0.090 32.379 32.500 -0.053 0.000 0.713 67 K HN 0.216 nan 8.250 nan 0.000 0.439 68 I N 1.260 121.720 120.570 -0.183 0.000 2.286 68 I HA -0.259 3.911 4.170 -0.001 0.000 0.248 68 I C 0.940 176.911 176.117 -0.243 0.000 1.115 68 I CA 1.409 62.600 61.300 -0.182 0.000 1.392 68 I CB -0.226 37.682 38.000 -0.154 0.000 1.065 68 I HN 0.259 nan 8.210 nan 0.000 0.418 69 N N 0.502 118.968 118.700 -0.391 0.000 2.270 69 N HA 0.053 4.793 4.740 -0.001 0.000 0.198 69 N C -0.363 174.994 175.510 -0.255 0.000 1.117 69 N CA -0.043 52.787 53.050 -0.367 0.000 0.845 69 N CB 0.310 38.443 38.487 -0.591 0.000 0.980 69 N HN 0.152 nan 8.380 nan 0.000 0.486 70 Q N -0.011 119.663 119.800 -0.210 0.000 2.468 70 Q HA -0.189 4.150 4.340 -0.001 0.000 0.289 70 Q C -0.893 175.021 176.000 -0.143 0.000 1.299 70 Q CA 0.499 56.215 55.803 -0.145 0.000 0.838 70 Q CB -1.616 27.060 28.738 -0.104 0.000 1.195 70 Q HN 0.535 nan 8.270 nan 0.000 0.456 71 I N 0.789 121.248 120.570 -0.185 0.000 2.331 71 I HA 0.261 4.430 4.170 -0.001 0.000 0.292 71 I C 0.708 176.729 176.117 -0.160 0.000 0.998 71 I CA -0.418 60.780 61.300 -0.170 0.000 1.267 71 I CB 1.127 39.012 38.000 -0.192 0.000 1.386 71 I HN 0.123 nan 8.210 nan 0.000 0.476 72 R N 5.469 125.876 120.500 -0.154 0.000 2.357 72 R HA 0.669 5.008 4.340 -0.001 0.000 0.296 72 R C -0.688 175.459 176.300 -0.255 0.000 1.052 72 R CA -0.403 55.593 56.100 -0.173 0.000 0.988 72 R CB 1.130 31.330 30.300 -0.167 0.000 1.025 72 R HN 0.749 nan 8.270 nan 0.000 0.469 73 A N 4.216 126.906 122.820 -0.216 0.000 2.305 73 A HA 0.521 4.840 4.320 -0.001 0.000 0.322 73 A C -0.592 176.788 177.584 -0.340 0.000 1.187 73 A CA -0.681 51.180 52.037 -0.293 0.000 0.825 73 A CB 1.224 20.127 19.000 -0.162 0.000 1.164 73 A HN 0.628 nan 8.150 nan 0.000 0.498 74 V N -0.109 119.508 119.914 -0.494 0.000 2.823 74 V HA 0.848 4.968 4.120 -0.001 0.000 0.312 74 V C -1.200 174.697 176.094 -0.328 0.000 1.072 74 V CA -0.932 61.185 62.300 -0.305 0.000 0.937 74 V CB 1.096 32.722 31.823 -0.329 0.000 1.013 74 V HN 0.734 nan 8.190 nan 0.000 0.430 75 Y N 1.927 122.317 120.300 0.150 0.000 2.562 75 Y HA 0.749 5.298 4.550 -0.001 0.000 0.343 75 Y C -2.570 173.335 175.900 0.008 0.000 1.025 75 Y CA -2.783 55.414 58.100 0.161 0.000 1.082 75 Y CB 2.260 40.754 38.460 0.056 0.000 1.264 75 Y HN 0.458 nan 8.280 nan 0.000 0.478 76 P HA 0.193 nan 4.420 nan 0.000 0.276 76 P C -1.088 175.988 177.300 -0.372 0.000 1.230 76 P CA -0.477 62.212 63.100 -0.685 0.000 0.776 76 P CB 0.804 32.195 31.700 -0.515 0.000 0.888 77 K N 3.602 123.736 120.400 -0.444 0.000 2.579 77 K HA 0.336 4.656 4.320 -0.001 0.000 0.250 77 K C -1.385 175.013 176.600 -0.336 0.000 0.952 77 K CA -1.079 55.043 56.287 -0.275 0.000 0.857 77 K CB 0.854 33.260 32.500 -0.158 0.000 1.123 77 K HN 0.183 nan 8.250 nan 0.000 0.433 78 V N 6.827 126.535 119.914 -0.344 0.000 2.485 78 V HA 0.115 4.235 4.120 -0.001 0.000 0.287 78 V C 0.372 176.328 176.094 -0.229 0.000 1.022 78 V CA 0.242 62.294 62.300 -0.414 0.000 1.067 78 V CB 0.042 31.636 31.823 -0.382 0.000 0.967 78 V HN 0.805 nan 8.190 nan 0.000 0.479 79 I N 5.415 125.870 120.570 -0.192 0.000 4.035 79 I HA 0.219 4.389 4.170 -0.001 0.000 0.321 79 I C 0.919 177.017 176.117 -0.032 0.000 1.289 79 I CA 1.162 62.411 61.300 -0.084 0.000 1.236 79 I CB -0.384 37.585 38.000 -0.052 0.000 1.076 79 I HN 0.925 nan 8.210 nan 0.000 0.418 80 S N -0.260 115.434 115.700 -0.010 0.000 2.683 80 S HA 0.139 4.608 4.470 -0.001 0.000 0.269 80 S C -0.151 174.538 174.600 0.148 0.000 1.165 80 S CA -0.214 58.019 58.200 0.054 0.000 0.840 80 S CB 0.816 64.051 63.200 0.058 0.000 1.169 80 S HN 0.066 nan 8.310 nan 0.000 0.490 81 D N 0.067 120.548 120.400 0.136 0.000 2.378 81 D HA 0.074 4.713 4.640 -0.001 0.000 0.227 81 D C 1.320 177.724 176.300 0.174 0.000 1.012 81 D CA 1.278 55.373 54.000 0.158 0.000 0.905 81 D CB -0.165 40.673 40.800 0.064 0.000 0.895 81 D HN 0.747 nan 8.370 nan 0.000 0.532 82 T N -4.583 110.114 114.554 0.238 0.000 3.028 82 T HA 0.180 4.529 4.350 -0.001 0.000 0.262 82 T C 0.403 175.317 174.700 0.356 0.000 0.916 82 T CA -0.480 61.730 62.100 0.185 0.000 0.873 82 T CB 0.178 69.087 68.868 0.068 0.000 1.232 82 T HN 0.026 nan 8.240 nan 0.000 0.529 83 E N 0.292 120.668 120.200 0.292 0.000 2.244 83 E HA 0.774 5.123 4.350 -0.001 0.000 0.266 83 E C -1.619 174.951 176.600 -0.050 0.000 0.914 83 E CA -0.918 55.587 56.400 0.176 0.000 0.794 83 E CB 2.781 32.545 29.700 0.107 0.000 1.210 83 E HN 0.285 nan 8.360 nan 0.000 0.414 84 I N 2.198 122.717 120.570 -0.085 0.000 2.969 84 I HA 0.481 4.650 4.170 -0.001 0.000 0.307 84 I C -1.360 174.649 176.117 -0.180 0.000 1.149 84 I CA -0.735 60.362 61.300 -0.337 0.000 1.008 84 I CB 1.719 39.327 38.000 -0.654 0.000 1.232 84 I HN 0.551 nan 8.210 nan 0.000 0.435 85 I N 0.376 120.762 120.570 -0.307 0.000 3.174 85 I HA 0.599 4.769 4.170 -0.001 0.000 0.313 85 I C -1.816 174.048 176.117 -0.422 0.000 1.155 85 I CA -0.690 60.543 61.300 -0.113 0.000 0.977 85 I CB 2.302 40.337 38.000 0.059 0.000 1.248 85 I HN 0.320 nan 8.210 nan 0.000 0.453 86 F N 3.481 123.462 119.950 0.051 0.000 2.467 86 F HA 0.696 5.223 4.527 -0.001 0.000 0.336 86 F C 0.001 175.887 175.800 0.143 0.000 1.123 86 F CA -0.654 57.371 58.000 0.042 0.000 0.964 86 F CB 1.923 40.931 39.000 0.013 0.000 1.136 86 F HN 0.418 nan 8.300 nan 0.000 0.447 87 I N -0.148 120.576 120.570 0.257 0.000 2.828 87 I HA 0.657 4.827 4.170 -0.001 0.000 0.302 87 I C -1.055 175.204 176.117 0.237 0.000 1.101 87 I CA -1.041 60.422 61.300 0.271 0.000 1.031 87 I CB 2.159 40.258 38.000 0.165 0.000 1.231 87 I HN 0.452 nan 8.210 nan 0.000 0.427 88 D N 2.732 123.276 120.400 0.240 0.000 2.478 88 D HA 0.058 4.698 4.640 -0.001 0.000 0.274 88 D C 0.797 177.188 176.300 0.153 0.000 1.234 88 D CA -0.228 53.864 54.000 0.154 0.000 1.069 88 D CB 0.522 41.387 40.800 0.109 0.000 1.113 88 D HN 0.828 nan 8.370 nan 0.000 0.571 89 Q N -1.028 118.838 119.800 0.110 0.000 2.226 89 Q HA -0.196 4.144 4.340 -0.001 0.000 0.204 89 Q C 0.740 176.760 176.000 0.033 0.000 0.975 89 Q CA 1.454 57.279 55.803 0.036 0.000 0.866 89 Q CB 0.041 28.785 28.738 0.011 0.000 0.915 89 Q HN 0.442 nan 8.270 nan 0.000 0.440 90 E N -0.463 119.777 120.200 0.067 0.000 2.465 90 E HA -0.006 4.343 4.350 -0.001 0.000 0.191 90 E C 0.315 176.952 176.600 0.062 0.000 1.053 90 E CA 0.868 57.301 56.400 0.054 0.000 0.869 90 E CB 0.536 30.273 29.700 0.062 0.000 0.977 90 E HN 0.555 nan 8.360 nan 0.000 0.483 91 T N -2.880 111.723 114.554 0.082 0.000 5.658 91 T HA -0.222 4.127 4.350 -0.001 0.000 0.271 91 T C -0.038 174.730 174.700 0.113 0.000 2.170 91 T CA 0.365 62.516 62.100 0.084 0.000 3.657 91 T CB -2.508 66.386 68.868 0.044 0.000 0.929 91 T HN 0.168 nan 8.240 nan 0.000 1.134 92 N N 2.242 121.038 118.700 0.159 0.000 2.483 92 N HA 0.307 5.046 4.740 -0.001 0.000 0.264 92 N C 0.241 175.899 175.510 0.247 0.000 1.197 92 N CA 0.301 53.441 53.050 0.150 0.000 0.927 92 N CB 1.256 39.840 38.487 0.161 0.000 1.065 92 N HN 0.497 nan 8.380 nan 0.000 0.461 93 T N 2.387 117.020 114.554 0.131 0.000 2.910 93 T HA 0.364 4.714 4.350 -0.001 0.000 0.293 93 T C -0.151 174.631 174.700 0.137 0.000 1.015 93 T CA 0.062 62.281 62.100 0.199 0.000 1.094 93 T CB 0.169 69.105 68.868 0.113 0.000 0.968 93 T HN 0.162 nan 8.240 nan 0.000 0.521 94 F N 2.066 122.096 119.950 0.134 0.000 2.467 94 F HA 0.351 4.878 4.527 -0.001 0.000 0.336 94 F C 0.640 176.547 175.800 0.178 0.000 1.123 94 F CA -1.228 56.846 58.000 0.123 0.000 0.964 94 F CB 1.303 40.360 39.000 0.095 0.000 1.136 94 F HN 0.364 nan 8.300 nan 0.000 0.447 95 E N 4.305 124.631 120.200 0.210 0.000 2.404 95 E HA 0.090 4.440 4.350 -0.001 0.000 0.261 95 E C -1.625 175.140 176.600 0.274 0.000 1.074 95 E CA -1.855 54.666 56.400 0.201 0.000 0.917 95 E CB 0.309 30.066 29.700 0.094 0.000 0.965 95 E HN 0.288 nan 8.360 nan 0.000 0.433 96 P HA -0.195 nan 4.420 nan 0.000 0.219 96 P C 0.424 177.895 177.300 0.285 0.000 1.161 96 P CA 1.491 64.769 63.100 0.297 0.000 0.909 96 P CB 0.228 31.916 31.700 -0.019 0.000 0.793 97 N N -1.130 117.670 118.700 0.167 0.000 2.322 97 N HA 0.019 4.759 4.740 -0.001 0.000 0.216 97 N C 1.187 176.769 175.510 0.119 0.000 1.144 97 N CA 0.351 53.484 53.050 0.137 0.000 0.830 97 N CB 0.066 38.603 38.487 0.085 0.000 1.034 97 N HN 0.411 nan 8.380 nan 0.000 0.484 98 Q N -0.160 119.731 119.800 0.152 0.000 2.378 98 Q HA 0.273 4.612 4.340 -0.001 0.000 0.216 98 Q C 0.113 176.201 176.000 0.148 0.000 0.892 98 Q CA 0.231 56.131 55.803 0.161 0.000 0.931 98 Q CB 0.932 29.798 28.738 0.213 0.000 1.086 98 Q HN 0.310 nan 8.270 nan 0.000 0.528 99 I N 1.380 121.997 120.570 0.079 0.000 2.365 99 I HA 0.037 4.206 4.170 -0.001 0.000 0.291 99 I C 0.350 176.381 176.117 -0.144 0.000 1.004 99 I CA -0.219 60.984 61.300 -0.163 0.000 1.311 99 I CB 1.220 38.930 38.000 -0.484 0.000 1.401 99 I HN -0.028 nan 8.210 nan 0.000 0.491 100 D N 3.720 124.010 120.400 -0.184 0.000 2.367 100 D HA 0.092 4.731 4.640 -0.001 0.000 0.207 100 D C -0.040 176.217 176.300 -0.071 0.000 1.034 100 D CA 0.600 54.553 54.000 -0.079 0.000 0.861 100 D CB 0.669 41.434 40.800 -0.059 0.000 0.943 100 D HN 0.447 nan 8.370 nan 0.000 0.515 101 C N 0.288 119.435 119.300 -0.255 0.000 3.241 101 C HA 0.544 5.003 4.460 -0.001 0.000 0.348 101 C C -2.061 172.704 174.990 -0.376 0.000 1.180 101 C CA -0.900 58.054 59.018 -0.107 0.000 1.273 101 C CB 0.147 27.880 27.740 -0.011 0.000 1.620 101 C HN -0.032 nan 8.230 nan 0.000 0.510 102 F N 5.032 124.963 119.950 -0.032 0.000 2.477 102 F HA 0.604 5.131 4.527 -0.001 0.000 0.335 102 F C 0.083 175.874 175.800 -0.014 0.000 1.130 102 F CA -0.780 57.186 58.000 -0.057 0.000 0.948 102 F CB 1.351 40.340 39.000 -0.019 0.000 1.154 102 F HN 0.344 nan 8.300 nan 0.000 0.439 103 L N 5.400 126.692 121.223 0.115 0.000 2.257 103 L HA 0.509 4.849 4.340 -0.001 0.000 0.290 103 L C -0.413 176.598 176.870 0.235 0.000 1.044 103 L CA -0.363 54.550 54.840 0.122 0.000 0.810 103 L CB 0.821 42.922 42.059 0.070 0.000 1.193 103 L HN 0.539 nan 8.230 nan 0.000 0.425 104 I N 5.758 126.391 120.570 0.105 0.000 2.354 104 I HA 0.373 4.542 4.170 -0.001 0.000 0.292 104 I C -2.083 173.945 176.117 -0.148 0.000 0.989 104 I CA -2.040 59.208 61.300 -0.087 0.000 1.188 104 I CB 2.071 39.906 38.000 -0.274 0.000 1.342 104 I HN 0.355 nan 8.210 nan 0.000 0.457 105 P HA 0.407 nan 4.420 nan 0.000 0.278 105 P C -1.346 175.859 177.300 -0.159 0.000 1.238 105 P CA -0.321 62.474 63.100 -0.510 0.000 0.794 105 P CB 1.505 32.571 31.700 -1.056 0.000 0.955 106 L N 0.589 121.799 121.223 -0.022 0.000 2.568 106 L HA 0.503 4.842 4.340 -0.001 0.000 0.257 106 L C 0.484 177.347 176.870 -0.012 0.000 1.024 106 L CA -0.800 54.080 54.840 0.067 0.000 0.854 106 L CB 0.468 42.522 42.059 -0.009 0.000 1.460 106 L HN 0.044 nan 8.230 nan 0.000 0.409 107 V N -0.334 119.470 119.914 -0.183 0.000 2.795 107 V HA 0.638 4.757 4.120 -0.001 0.000 0.243 107 V C 0.993 177.051 176.094 -0.060 0.000 1.069 107 V CA 1.148 63.298 62.300 -0.249 0.000 1.089 107 V CB 0.353 31.889 31.823 -0.478 0.000 0.756 107 V HN 1.084 nan 8.190 nan 0.000 0.471 108 G N -0.040 108.756 108.800 -0.008 0.000 2.704 108 G HA2 0.609 4.568 3.960 -0.001 0.000 0.293 108 G HA3 0.609 4.568 3.960 -0.001 0.000 0.293 108 G C -1.717 173.392 174.900 0.348 0.000 1.421 108 G CA -0.495 44.673 45.100 0.115 0.000 0.870 108 G HN 0.160 nan 8.290 nan 0.000 0.492 109 F N -0.102 119.966 119.950 0.198 0.000 2.601 109 F HA 0.767 5.294 4.527 -0.001 0.000 0.309 109 F C -0.531 175.419 175.800 0.250 0.000 1.089 109 F CA -1.799 56.356 58.000 0.258 0.000 0.940 109 F CB 1.195 40.242 39.000 0.078 0.000 1.273 109 F HN 0.658 nan 8.300 nan 0.000 0.450 110 N N 0.931 119.690 118.700 0.099 0.000 2.681 110 N HA 0.308 5.047 4.740 -0.001 0.000 0.311 110 N C 0.605 176.072 175.510 -0.072 0.000 1.303 110 N CA -0.367 52.567 53.050 -0.193 0.000 0.926 110 N CB 0.590 38.699 38.487 -0.630 0.000 1.136 110 N HN 0.803 nan 8.380 nan 0.000 0.592 111 K N -1.741 118.595 120.400 -0.107 0.000 2.209 111 K HA -0.066 4.253 4.320 -0.001 0.000 0.204 111 K C -0.268 176.340 176.600 0.014 0.000 1.048 111 K CA 1.441 57.707 56.287 -0.036 0.000 0.940 111 K CB -0.214 32.252 32.500 -0.056 0.000 0.729 111 K HN 0.441 nan 8.250 nan 0.000 0.451 112 D N 1.163 121.581 120.400 0.031 0.000 2.434 112 D HA 0.054 4.693 4.640 -0.001 0.000 0.232 112 D C -0.385 175.963 176.300 0.079 0.000 1.166 112 D CA -0.017 54.046 54.000 0.104 0.000 0.830 112 D CB 0.185 41.118 40.800 0.222 0.000 0.960 112 D HN 0.232 nan 8.370 nan 0.000 0.497 113 N N -0.158 118.583 118.700 0.069 0.000 2.815 113 N HA -0.250 4.489 4.740 -0.001 0.000 0.247 113 N C -0.473 175.010 175.510 -0.045 0.000 1.030 113 N CA 0.671 53.731 53.050 0.017 0.000 0.881 113 N CB -1.801 36.629 38.487 -0.094 0.000 1.134 113 N HN 0.417 nan 8.380 nan 0.000 0.582 114 Y N 0.744 121.055 120.300 0.019 0.000 2.480 114 Y HA 0.140 4.690 4.550 -0.001 0.000 0.338 114 Y C 1.561 177.588 175.900 0.212 0.000 1.220 114 Y CA 0.190 58.320 58.100 0.050 0.000 1.430 114 Y CB 0.530 38.954 38.460 -0.060 0.000 1.311 114 Y HN -0.053 nan 8.280 nan 0.000 0.575 115 R N 2.764 123.456 120.500 0.320 0.000 2.428 115 R HA 0.502 4.841 4.340 -0.001 0.000 0.294 115 R C -1.715 174.770 176.300 0.309 0.000 1.000 115 R CA -0.965 55.306 56.100 0.285 0.000 0.960 115 R CB 0.715 31.091 30.300 0.128 0.000 1.076 115 R HN 0.621 nan 8.270 nan 0.000 0.475 116 L N 4.477 125.806 121.223 0.176 0.000 2.313 116 L HA 0.443 4.782 4.340 -0.001 0.000 0.273 116 L C 0.008 176.846 176.870 -0.053 0.000 1.028 116 L CA 0.012 54.813 54.840 -0.066 0.000 0.871 116 L CB 1.121 42.940 42.059 -0.401 0.000 1.242 116 L HN 0.818 nan 8.230 nan 0.000 0.434 117 G N 2.386 111.214 108.800 0.046 0.000 2.494 117 G HA2 0.148 4.107 3.960 -0.001 0.000 0.270 117 G HA3 0.148 4.107 3.960 -0.001 0.000 0.270 117 G C 0.048 174.948 174.900 0.000 0.000 1.423 117 G CA -0.322 44.856 45.100 0.130 0.000 1.055 117 G HN 0.448 nan 8.290 nan 0.000 0.536 118 F N 0.616 120.603 119.950 0.062 0.000 2.664 118 F HA 0.326 4.853 4.527 -0.001 0.000 0.301 118 F C 2.001 177.817 175.800 0.027 0.000 1.126 118 F CA 0.056 58.084 58.000 0.046 0.000 1.373 118 F CB 0.180 39.221 39.000 0.068 0.000 1.042 118 F HN 0.665 nan 8.300 nan 0.000 0.535 119 G N -0.120 108.773 108.800 0.154 0.000 2.189 119 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.267 119 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.267 119 G C 1.662 176.557 174.900 -0.009 0.000 0.975 119 G CA 0.578 45.723 45.100 0.074 0.000 0.644 119 G HN 0.263 nan 8.290 nan 0.000 0.537 120 K N -0.163 120.211 120.400 -0.044 0.000 2.137 120 K HA 0.233 4.552 4.320 -0.001 0.000 0.202 120 K C 2.176 178.546 176.600 -0.382 0.000 1.052 120 K CA 1.429 57.516 56.287 -0.334 0.000 0.961 120 K CB -0.403 31.701 32.500 -0.661 0.000 0.741 120 K HN 1.432 nan 8.250 nan 0.000 0.452 121 G N 0.570 109.282 108.800 -0.147 0.000 2.175 121 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.244 121 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.244 121 G C 0.906 175.833 174.900 0.046 0.000 0.982 121 G CA 0.503 45.592 45.100 -0.019 0.000 0.641 121 G HN 0.299 nan 8.290 nan 0.000 0.527 122 Y N -0.477 119.882 120.300 0.099 0.000 2.053 122 Y HA -0.218 4.331 4.550 -0.001 0.000 0.277 122 Y C 2.779 178.709 175.900 0.050 0.000 1.159 122 Y CA 2.057 60.166 58.100 0.014 0.000 1.125 122 Y CB -0.513 37.867 38.460 -0.133 0.000 0.969 122 Y HN 0.351 nan 8.280 nan 0.000 0.492 123 Y N -0.128 120.361 120.300 0.315 0.000 2.128 123 Y HA -0.318 4.231 4.550 -0.001 0.000 0.284 123 Y C 2.343 178.379 175.900 0.226 0.000 1.154 123 Y CA 1.777 60.032 58.100 0.258 0.000 1.149 123 Y CB -0.656 37.928 38.460 0.205 0.000 0.976 123 Y HN 0.187 nan 8.280 nan 0.000 0.505 124 D N -0.392 120.220 120.400 0.354 0.000 2.116 124 D HA -0.187 4.452 4.640 -0.001 0.000 0.193 124 D C 2.188 178.612 176.300 0.207 0.000 0.998 124 D CA 1.593 55.750 54.000 0.260 0.000 0.836 124 D CB -0.006 40.953 40.800 0.264 0.000 0.951 124 D HN 0.138 nan 8.370 nan 0.000 0.449 125 R N -1.294 119.326 120.500 0.200 0.000 2.066 125 R HA -0.136 4.203 4.340 -0.001 0.000 0.232 125 R C 2.289 178.678 176.300 0.148 0.000 1.131 125 R CA 1.195 57.387 56.100 0.152 0.000 0.955 125 R CB -0.539 29.846 30.300 0.142 0.000 0.851 125 R HN 0.353 nan 8.270 nan 0.000 0.432 126 Y N 1.647 122.003 120.300 0.093 0.000 2.097 126 Y HA -0.208 4.341 4.550 -0.001 0.000 0.282 126 Y C 1.936 177.856 175.900 0.034 0.000 1.152 126 Y CA 1.628 59.776 58.100 0.079 0.000 1.136 126 Y CB -0.304 38.215 38.460 0.099 0.000 0.975 126 Y HN -0.033 nan 8.280 nan 0.000 0.498 127 L N 0.046 121.390 121.223 0.202 0.000 2.551 127 L HA -0.272 4.068 4.340 -0.001 0.000 0.230 127 L C 2.154 178.999 176.870 -0.042 0.000 1.163 127 L CA 0.896 55.746 54.840 0.017 0.000 0.826 127 L CB -0.529 41.554 42.059 0.041 0.000 0.943 127 L HN 0.438 nan 8.230 nan 0.000 0.452 128 M N -1.153 118.434 119.600 -0.022 0.000 2.476 128 M HA -0.141 4.338 4.480 -0.001 0.000 0.262 128 M C 1.752 178.016 176.300 -0.060 0.000 1.079 128 M CA 1.257 56.544 55.300 -0.021 0.000 1.104 128 M CB -0.153 32.452 32.600 0.009 0.000 1.409 128 M HN 0.342 nan 8.290 nan 0.000 0.467 129 Q N 0.496 120.216 119.800 -0.133 0.000 2.432 129 Q HA 0.170 4.510 4.340 -0.001 0.000 0.205 129 Q C 0.197 176.143 176.000 -0.090 0.000 0.945 129 Q CA 0.153 55.872 55.803 -0.140 0.000 0.924 129 Q CB 0.058 28.641 28.738 -0.258 0.000 1.016 129 Q HN 0.493 nan 8.270 nan 0.000 0.503 130 L N 1.439 122.616 121.223 -0.077 0.000 2.453 130 L HA 0.074 4.414 4.340 -0.001 0.000 0.272 130 L C 0.870 177.744 176.870 0.005 0.000 1.182 130 L CA 0.345 55.176 54.840 -0.015 0.000 0.858 130 L CB 0.397 42.444 42.059 -0.020 0.000 1.120 130 L HN 0.143 nan 8.230 nan 0.000 0.474 131 T N -1.862 112.709 114.554 0.028 0.000 3.209 131 T HA 0.234 4.584 4.350 -0.001 0.000 0.295 131 T C 0.972 175.693 174.700 0.034 0.000 0.977 131 T CA -0.488 61.627 62.100 0.024 0.000 0.922 131 T CB 0.166 69.045 68.868 0.018 0.000 1.152 131 T HN 0.591 nan 8.240 nan 0.000 0.527 132 R N 0.973 121.504 120.500 0.051 0.000 2.543 132 R HA 0.297 4.637 4.340 -0.001 0.000 0.323 132 R C -0.048 176.286 176.300 0.057 0.000 1.002 132 R CA -0.239 55.892 56.100 0.053 0.000 1.106 132 R CB 0.179 30.518 30.300 0.064 0.000 1.280 132 R HN 0.366 nan 8.270 nan 0.000 0.549 133 Q N 0.501 120.334 119.800 0.054 0.000 2.468 133 Q HA -0.229 4.111 4.340 -0.001 0.000 0.289 133 Q C -0.948 175.099 176.000 0.080 0.000 1.299 133 Q CA 0.534 56.369 55.803 0.053 0.000 0.838 133 Q CB -1.467 27.295 28.738 0.040 0.000 1.195 133 Q HN 0.333 nan 8.270 nan 0.000 0.456 134 Q N 0.706 120.579 119.800 0.120 0.000 2.361 134 Q HA 0.203 4.543 4.340 -0.001 0.000 0.276 134 Q C -2.142 173.967 176.000 0.182 0.000 1.022 134 Q CA -1.038 54.872 55.803 0.179 0.000 0.898 134 Q CB 0.258 29.197 28.738 0.334 0.000 1.246 134 Q HN 0.082 nan 8.270 nan 0.000 0.410 135 P HA -0.013 nan 4.420 nan 0.000 0.268 135 P C -1.100 176.319 177.300 0.199 0.000 1.204 135 P CA 0.123 63.334 63.100 0.184 0.000 0.768 135 P CB 0.563 32.418 31.700 0.258 0.000 0.842 136 K N 3.818 124.281 120.400 0.105 0.000 2.404 136 K HA 0.392 4.711 4.320 -0.001 0.000 0.257 136 K C -0.613 175.982 176.600 -0.009 0.000 1.026 136 K CA -0.523 55.805 56.287 0.070 0.000 0.951 136 K CB 0.924 33.423 32.500 -0.001 0.000 1.203 136 K HN 0.341 nan 8.250 nan 0.000 0.446 137 I N 2.241 122.805 120.570 -0.009 0.000 2.339 137 I HA 0.245 4.414 4.170 -0.001 0.000 0.290 137 I C 0.873 176.901 176.117 -0.148 0.000 0.994 137 I CA -0.586 60.631 61.300 -0.137 0.000 1.191 137 I CB 0.969 38.849 38.000 -0.200 0.000 1.343 137 I HN 0.541 nan 8.210 nan 0.000 0.458 138 G N 6.972 115.634 108.800 -0.230 0.000 2.444 138 G HA2 0.582 4.541 3.960 -0.001 0.000 0.268 138 G HA3 0.582 4.541 3.960 -0.001 0.000 0.268 138 G C -0.379 174.344 174.900 -0.294 0.000 1.203 138 G CA -0.335 44.610 45.100 -0.259 0.000 0.835 138 G HN 0.412 nan 8.290 nan 0.000 0.543 139 I N 0.996 121.420 120.570 -0.244 0.000 2.418 139 I HA 0.695 4.865 4.170 -0.001 0.000 0.287 139 I C 0.232 176.138 176.117 -0.351 0.000 1.008 139 I CA -0.810 60.324 61.300 -0.276 0.000 1.104 139 I CB 0.746 38.648 38.000 -0.163 0.000 1.264 139 I HN 0.723 nan 8.210 nan 0.000 0.438 140 A N 5.502 128.059 122.820 -0.438 0.000 2.566 140 A HA 0.708 5.027 4.320 -0.001 0.000 0.290 140 A C -1.936 175.362 177.584 -0.477 0.000 1.071 140 A CA -0.624 51.128 52.037 -0.475 0.000 0.658 140 A CB 0.907 19.718 19.000 -0.316 0.000 1.285 140 A HN 0.471 nan 8.150 nan 0.000 0.427 141 Y N 1.093 121.193 120.300 -0.333 0.000 2.307 141 Y HA 0.316 4.865 4.550 -0.001 0.000 0.324 141 Y C 2.110 177.795 175.900 -0.357 0.000 1.238 141 Y CA 0.501 58.317 58.100 -0.472 0.000 1.280 141 Y CB 1.385 39.202 38.460 -1.071 0.000 1.248 141 Y HN 0.876 nan 8.280 nan 0.000 0.508 142 S N 1.590 117.292 115.700 0.003 0.000 2.402 142 S HA -0.297 4.173 4.470 -0.001 0.000 0.233 142 S C 1.399 176.057 174.600 0.096 0.000 1.030 142 S CA 1.592 59.856 58.200 0.106 0.000 1.003 142 S CB -1.060 62.221 63.200 0.136 0.000 0.813 142 S HN 0.750 nan 8.310 nan 0.000 0.477 143 F N 1.007 121.047 119.950 0.150 0.000 2.805 143 F HA 0.373 4.900 4.527 -0.001 0.000 0.301 143 F C 1.916 177.757 175.800 0.068 0.000 1.196 143 F CA -0.260 57.785 58.000 0.074 0.000 1.439 143 F CB -0.617 38.412 39.000 0.048 0.000 1.117 143 F HN 0.150 nan 8.300 nan 0.000 0.581 144 Q N 0.997 120.781 119.800 -0.026 0.000 2.392 144 Q HA 0.061 4.401 4.340 -0.001 0.000 0.203 144 Q C 0.440 176.333 176.000 -0.178 0.000 0.917 144 Q CA -0.018 55.817 55.803 0.052 0.000 0.939 144 Q CB 0.286 29.094 28.738 0.116 0.000 1.063 144 Q HN 0.435 nan 8.270 nan 0.000 0.516 145 K N 0.666 120.756 120.400 -0.516 0.000 2.297 145 K HA 0.349 4.668 4.320 -0.001 0.000 0.286 145 K C -0.419 175.942 176.600 -0.398 0.000 1.053 145 K CA -0.053 55.583 56.287 -1.086 0.000 0.940 145 K CB 0.667 32.583 32.500 -0.973 0.000 1.019 145 K HN 0.078 nan 8.250 nan 0.000 0.475 146 G N 2.187 110.828 108.800 -0.265 0.000 2.766 146 G HA2 0.210 4.169 3.960 -0.001 0.000 0.288 146 G HA3 0.210 4.169 3.960 -0.001 0.000 0.288 146 G C -1.717 173.194 174.900 0.019 0.000 1.408 146 G CA -0.652 44.423 45.100 -0.042 0.000 0.852 146 G HN 0.647 nan 8.290 nan 0.000 0.487 147 D N -0.323 120.112 120.400 0.058 0.000 2.460 147 D HA 0.606 5.245 4.640 -0.001 0.000 0.232 147 D C -0.623 175.738 176.300 0.101 0.000 1.079 147 D CA -0.456 53.545 54.000 0.003 0.000 0.864 147 D CB 0.388 41.172 40.800 -0.027 0.000 1.048 147 D HN 0.351 nan 8.370 nan 0.000 0.523 148 F N 1.397 121.303 119.950 -0.073 0.000 2.643 148 F HA 0.567 5.093 4.527 -0.001 0.000 0.314 148 F C -1.747 173.991 175.800 -0.104 0.000 1.096 148 F CA -1.425 56.529 58.000 -0.077 0.000 0.953 148 F CB 0.888 39.847 39.000 -0.069 0.000 1.345 148 F HN -0.039 nan 8.300 nan 0.000 0.468 149 L N 2.687 123.900 121.223 -0.017 0.000 2.290 149 L HA 0.665 5.004 4.340 -0.001 0.000 0.284 149 L C 0.326 177.110 176.870 -0.143 0.000 1.078 149 L CA -0.962 53.773 54.840 -0.176 0.000 0.815 149 L CB 1.220 43.214 42.059 -0.109 0.000 1.162 149 L HN 0.936 nan 8.230 nan 0.000 0.435 150 A N 3.504 126.070 122.820 -0.424 0.000 2.363 150 A HA 0.316 4.635 4.320 -0.001 0.000 0.270 150 A C -0.320 176.980 177.584 -0.474 0.000 1.121 150 A CA -0.608 51.179 52.037 -0.417 0.000 0.800 150 A CB 0.203 18.634 19.000 -0.949 0.000 1.052 150 A HN 0.685 nan 8.150 nan 0.000 0.493 151 D N 2.819 122.891 120.400 -0.546 0.000 2.253 151 D HA 0.269 4.908 4.640 -0.001 0.000 0.249 151 D C -1.729 174.169 176.300 -0.671 0.000 1.049 151 D CA -1.232 52.212 54.000 -0.927 0.000 0.929 151 D CB 1.179 40.699 40.800 -2.134 0.000 1.176 151 D HN 0.199 nan 8.370 nan 0.000 0.437 152 P HA -0.097 nan 4.420 nan 0.000 0.223 152 P C 0.801 178.151 177.300 0.083 0.000 1.144 152 P CA 0.942 63.994 63.100 -0.080 0.000 0.783 152 P CB -0.034 31.687 31.700 0.035 0.000 0.771 153 W N -1.814 119.542 121.300 0.094 0.000 3.388 153 W HA 0.319 4.978 4.660 -0.001 0.000 0.324 153 W C -0.807 175.794 176.519 0.136 0.000 1.250 153 W CA -0.508 56.897 57.345 0.099 0.000 1.809 153 W CB -0.855 28.646 29.460 0.068 0.000 1.083 153 W HN -0.236 nan 8.180 nan 0.000 0.685 154 D N 1.343 121.798 120.400 0.091 0.000 2.193 154 D HA 0.199 4.838 4.640 -0.001 0.000 0.244 154 D C 0.085 176.540 176.300 0.258 0.000 1.064 154 D CA -0.569 53.551 54.000 0.199 0.000 0.845 154 D CB 2.566 43.482 40.800 0.193 0.000 1.148 154 D HN -0.245 nan 8.370 nan 0.000 0.464 155 V N 2.504 122.537 119.914 0.199 0.000 2.740 155 V HA -0.052 4.068 4.120 -0.001 0.000 0.303 155 V C 1.723 177.778 176.094 -0.065 0.000 1.054 155 V CA 0.263 62.618 62.300 0.092 0.000 1.106 155 V CB 1.343 33.212 31.823 0.076 0.000 0.957 155 V HN 0.593 nan 8.190 nan 0.000 0.486 156 Q N 3.774 123.423 119.800 -0.252 0.000 2.212 156 Q HA 0.147 4.486 4.340 -0.001 0.000 0.199 156 Q C 0.100 175.870 176.000 -0.384 0.000 0.950 156 Q CA 0.401 55.815 55.803 -0.649 0.000 0.863 156 Q CB 0.039 28.405 28.738 -0.619 0.000 0.944 156 Q HN 0.674 nan 8.270 nan 0.000 0.465 157 L N 1.867 122.968 121.223 -0.203 0.000 1.435 157 L HA -0.258 4.081 4.340 -0.001 0.000 0.394 157 L C -0.074 176.708 176.870 -0.147 0.000 1.004 157 L CA 0.259 55.009 54.840 -0.150 0.000 1.225 157 L CB -0.268 41.702 42.059 -0.148 0.000 0.571 157 L HN 0.410 nan 8.230 nan 0.000 0.324 158 D N 1.599 121.937 120.400 -0.104 0.000 2.224 158 D HA 0.135 4.774 4.640 -0.001 0.000 0.205 158 D C 0.422 176.659 176.300 -0.105 0.000 0.965 158 D CA 1.322 55.275 54.000 -0.080 0.000 0.852 158 D CB 0.478 41.263 40.800 -0.025 0.000 0.947 158 D HN 0.304 nan 8.370 nan 0.000 0.494 159 L N -0.338 120.789 121.223 -0.161 0.000 2.724 159 L HA 0.338 4.677 4.340 -0.001 0.000 0.258 159 L C -2.184 174.510 176.870 -0.294 0.000 0.967 159 L CA -0.639 54.073 54.840 -0.214 0.000 0.891 159 L CB 1.939 43.834 42.059 -0.273 0.000 1.456 159 L HN -0.311 nan 8.230 nan 0.000 0.416 160 I N 4.681 125.051 120.570 -0.335 0.000 2.437 160 I HA 0.450 4.619 4.170 -0.001 0.000 0.279 160 I C -0.337 175.523 176.117 -0.428 0.000 1.028 160 I CA -0.037 60.962 61.300 -0.502 0.000 1.142 160 I CB 1.320 38.753 38.000 -0.945 0.000 1.266 160 I HN 0.395 nan 8.210 nan 0.000 0.461 161 I N 7.855 128.187 120.570 -0.397 0.000 2.471 161 I HA 0.237 4.406 4.170 -0.001 0.000 0.286 161 I C 0.081 176.018 176.117 -0.300 0.000 1.079 161 I CA 0.012 61.120 61.300 -0.320 0.000 1.398 161 I CB 0.157 37.961 38.000 -0.327 0.000 1.403 161 I HN 0.712 nan 8.210 nan 0.000 0.530 162 N N 5.458 124.033 118.700 -0.209 0.000 2.853 162 N HA 0.099 4.838 4.740 -0.001 0.000 0.258 162 N C -0.041 175.423 175.510 -0.077 0.000 1.444 162 N CA -0.686 52.268 53.050 -0.160 0.000 0.837 162 N CB 1.149 39.574 38.487 -0.104 0.000 1.489 162 N HN 0.568 nan 8.380 nan 0.000 0.529 163 D N -0.718 119.664 120.400 -0.030 0.000 2.178 163 D HA -0.144 4.495 4.640 -0.001 0.000 0.202 163 D C -0.460 175.866 176.300 0.043 0.000 0.974 163 D CA 0.905 54.914 54.000 0.015 0.000 0.841 163 D CB 0.072 40.919 40.800 0.077 0.000 0.953 163 D HN 0.753 nan 8.370 nan 0.000 0.478 164 E N 0.000 120.234 120.200 0.057 0.000 2.725 164 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 164 E CA 0.000 56.439 56.400 0.066 0.000 0.976 164 E CB 0.000 29.726 29.700 0.042 0.000 0.812 164 E HN 0.000 nan 8.360 nan 0.000 0.440