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 1t60_1_A DATA FIRST_RESID 5 DATA SEQUENCE GFLVTRHSQT TDDPQcPPGT KILYHGYSLL YVQGNERAHG QDLGTAGScL DATA SEQUENCE RKFSTMPFLF cNINNVcNFA SRNDYSYWLS TPEPMPMSMA PITGENIRPF DATA SEQUENCE ISRcAVcEAP AMVMAVHSQT IQIPQcPTGW SSLWIGYSFV MHTSAGAEGS DATA SEQUENCE GQALASPGSc LEEFRSAPFI EcHGRGTcNY YANAYSFWLA TIERSEMFKK DATA SEQUENCE PTPSTLKAGE LRTHVSRcQV cMR 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 5 G C 0.000 174.820 174.900 -0.133 0.000 0.946 5 G CA 0.000 45.036 45.100 -0.107 0.000 0.502 6 F N 0.567 120.519 119.950 0.003 0.000 2.496 6 F HA 0.621 5.148 4.527 -0.000 0.000 0.344 6 F C 1.055 176.862 175.800 0.011 0.000 1.155 6 F CA 0.037 58.042 58.000 0.009 0.000 1.302 6 F CB 0.809 39.810 39.000 0.001 0.000 1.159 6 F HN 0.092 nan 8.300 nan 0.000 0.595 7 L N 1.897 123.247 121.223 0.212 0.000 2.350 7 L HA 0.806 5.145 4.340 -0.001 0.000 0.260 7 L C -1.128 175.818 176.870 0.127 0.000 1.015 7 L CA -1.153 53.761 54.840 0.123 0.000 0.821 7 L CB 2.282 44.386 42.059 0.076 0.000 1.370 7 L HN 0.373 nan 8.230 nan 0.000 0.416 8 V N 0.472 120.443 119.914 0.094 0.000 2.777 8 V HA 0.546 4.666 4.120 -0.001 0.000 0.306 8 V C -0.794 175.366 176.094 0.110 0.000 1.112 8 V CA 0.035 62.411 62.300 0.127 0.000 0.917 8 V CB 2.518 34.423 31.823 0.138 0.000 1.018 8 V HN 0.827 nan 8.190 nan 0.000 0.426 9 T N 6.982 121.620 114.554 0.140 0.000 2.859 9 T HA 0.637 4.986 4.350 -0.001 0.000 0.281 9 T C -0.510 174.223 174.700 0.056 0.000 1.005 9 T CA -0.437 61.681 62.100 0.030 0.000 1.025 9 T CB 1.393 70.268 68.868 0.012 0.000 0.977 9 T HN 0.767 nan 8.240 nan 0.000 0.458 10 R N 1.119 121.510 120.500 -0.182 0.000 2.750 10 R HA 0.420 4.759 4.340 -0.001 0.000 0.281 10 R C -1.210 174.793 176.300 -0.494 0.000 0.972 10 R CA -0.720 55.189 56.100 -0.319 0.000 0.912 10 R CB 1.060 31.169 30.300 -0.320 0.000 1.187 10 R HN 0.698 nan 8.270 nan 0.000 0.464 11 H N 1.379 120.371 119.070 -0.130 0.000 2.547 11 H HA 0.125 4.681 4.556 -0.001 0.000 0.342 11 H C 0.555 175.831 175.328 -0.087 0.000 1.048 11 H CA -0.258 55.768 56.048 -0.038 0.000 1.204 11 H CB 2.404 32.193 29.762 0.043 0.000 1.493 11 H HN 0.784 nan 8.280 nan 0.000 0.511 12 S N 2.169 117.895 115.700 0.042 0.000 2.436 12 S HA -0.125 4.344 4.470 -0.001 0.000 0.228 12 S C 0.737 175.356 174.600 0.031 0.000 1.014 12 S CA 0.551 58.750 58.200 -0.002 0.000 0.950 12 S CB 0.066 63.257 63.200 -0.014 0.000 0.784 12 S HN 0.773 nan 8.310 nan 0.000 0.504 13 Q N 0.867 120.717 119.800 0.084 0.000 2.489 13 Q HA -0.154 4.186 4.340 -0.001 0.000 0.259 13 Q C 0.069 176.101 176.000 0.052 0.000 0.934 13 Q CA 1.006 56.858 55.803 0.081 0.000 1.131 13 Q CB -2.587 26.187 28.738 0.061 0.000 1.472 13 Q HN 0.936 nan 8.270 nan 0.000 0.560 14 T N -6.262 108.315 114.554 0.038 0.000 2.754 14 T HA 0.451 4.800 4.350 -0.001 0.000 0.296 14 T C 0.905 175.606 174.700 0.001 0.000 1.205 14 T CA -0.167 61.937 62.100 0.007 0.000 1.009 14 T CB 1.451 70.312 68.868 -0.013 0.000 1.368 14 T HN 0.095 nan 8.240 nan 0.000 0.509 15 T N -1.628 112.911 114.554 -0.025 0.000 3.160 15 T HA 0.168 4.518 4.350 -0.001 0.000 0.257 15 T C 0.045 174.713 174.700 -0.053 0.000 1.147 15 T CA 0.180 62.262 62.100 -0.031 0.000 1.064 15 T CB -0.425 68.415 68.868 -0.047 0.000 0.949 15 T HN 0.587 nan 8.240 nan 0.000 0.526 16 D N 2.281 122.647 120.400 -0.057 0.000 2.225 16 D HA 0.263 4.903 4.640 -0.001 0.000 0.249 16 D C -0.436 175.799 176.300 -0.108 0.000 1.052 16 D CA -0.447 53.503 54.000 -0.084 0.000 0.909 16 D CB 1.092 41.852 40.800 -0.068 0.000 1.186 16 D HN 0.207 nan 8.370 nan 0.000 0.431 17 D N 2.035 122.325 120.400 -0.182 0.000 2.424 17 D HA 0.137 4.777 4.640 -0.001 0.000 0.244 17 D C -1.805 174.421 176.300 -0.123 0.000 1.134 17 D CA -0.709 53.143 54.000 -0.247 0.000 0.881 17 D CB 0.631 41.036 40.800 -0.658 0.000 1.191 17 D HN 0.120 nan 8.370 nan 0.000 0.445 18 P HA 0.086 nan 4.420 nan 0.000 0.277 18 P C -0.541 176.775 177.300 0.026 0.000 1.240 18 P CA -0.512 62.568 63.100 -0.033 0.000 0.798 18 P CB 1.071 32.726 31.700 -0.073 0.000 0.979 19 Q N 0.968 120.774 119.800 0.010 0.000 2.259 19 Q HA 0.243 4.583 4.340 -0.001 0.000 0.246 19 Q C -0.809 175.219 176.000 0.046 0.000 0.920 19 Q CA -0.520 55.309 55.803 0.044 0.000 0.895 19 Q CB 0.589 29.346 28.738 0.030 0.000 1.220 19 Q HN 0.450 nan 8.270 nan 0.000 0.439 20 c N 5.979 124.615 118.600 0.059 0.000 2.653 20 c HA 0.275 4.844 4.570 -0.001 0.000 0.421 20 c C -1.788 172.358 174.090 0.094 0.000 1.334 20 c CA -1.035 55.330 56.329 0.060 0.000 1.885 20 c CB -0.435 42.096 42.510 0.034 0.000 2.645 20 c HN 0.733 nan 8.230 nan 0.000 0.601 21 P HA 0.108 nan 4.420 nan 0.000 0.270 21 P C -2.643 174.730 177.300 0.123 0.000 1.227 21 P CA -0.899 62.322 63.100 0.202 0.000 0.788 21 P CB -0.480 31.440 31.700 0.366 0.000 0.926 22 P HA -0.004 nan 4.420 nan 0.000 0.260 22 P C 1.008 178.335 177.300 0.044 0.000 1.172 22 P CA 1.742 64.880 63.100 0.064 0.000 0.760 22 P CB -0.480 31.256 31.700 0.060 0.000 0.773 23 G N 1.598 110.416 108.800 0.030 0.000 2.143 23 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.249 23 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.249 23 G C 0.161 175.071 174.900 0.017 0.000 0.981 23 G CA 0.228 45.336 45.100 0.014 0.000 0.665 23 G HN 0.855 nan 8.290 nan 0.000 0.528 24 T N -2.243 112.330 114.554 0.032 0.000 2.906 24 T HA 0.740 5.089 4.350 -0.001 0.000 0.295 24 T C -0.490 174.225 174.700 0.026 0.000 1.061 24 T CA -0.133 61.986 62.100 0.032 0.000 1.000 24 T CB 2.411 71.309 68.868 0.049 0.000 1.103 24 T HN 0.875 nan 8.240 nan 0.000 0.486 25 K N 1.742 122.152 120.400 0.016 0.000 2.259 25 K HA 0.695 5.015 4.320 -0.001 0.000 0.252 25 K C -0.598 175.990 176.600 -0.020 0.000 0.936 25 K CA -1.133 55.158 56.287 0.006 0.000 0.810 25 K CB 1.742 34.249 32.500 0.010 0.000 1.143 25 K HN 0.531 nan 8.250 nan 0.000 0.427 26 I N 3.174 123.722 120.570 -0.037 0.000 2.692 26 I HA -0.053 4.117 4.170 -0.001 0.000 0.284 26 I C 0.198 176.259 176.117 -0.093 0.000 1.159 26 I CA -0.159 61.077 61.300 -0.106 0.000 1.423 26 I CB 0.301 38.228 38.000 -0.123 0.000 1.380 26 I HN 0.838 nan 8.210 nan 0.000 0.580 27 L N 6.455 127.586 121.223 -0.154 0.000 2.519 27 L HA 0.274 4.613 4.340 -0.001 0.000 0.194 27 L C -0.715 176.184 176.870 0.047 0.000 1.072 27 L CA -0.233 54.583 54.840 -0.039 0.000 0.845 27 L CB -0.052 41.982 42.059 -0.043 0.000 1.138 27 L HN 0.736 nan 8.230 nan 0.000 0.487 28 Y N -3.220 116.978 120.300 -0.170 0.000 2.662 28 Y HA 0.540 5.090 4.550 -0.001 0.000 0.334 28 Y C -0.926 174.812 175.900 -0.271 0.000 1.185 28 Y CA -1.420 56.577 58.100 -0.171 0.000 1.074 28 Y CB 0.616 39.052 38.460 -0.040 0.000 1.330 28 Y HN -0.116 nan 8.280 nan 0.000 0.458 29 H N 0.236 119.418 119.070 0.187 0.000 2.615 29 H HA 0.893 5.449 4.556 -0.001 0.000 0.346 29 H C -0.009 175.406 175.328 0.145 0.000 1.200 29 H CA -0.223 55.864 56.048 0.064 0.000 1.264 29 H CB 1.763 31.518 29.762 -0.012 0.000 1.699 29 H HN 1.125 nan 8.280 nan 0.000 0.567 30 G N -0.389 108.510 108.800 0.164 0.000 2.500 30 G HA2 0.297 4.256 3.960 -0.001 0.000 0.299 30 G HA3 0.297 4.256 3.960 -0.001 0.000 0.299 30 G C -2.094 172.760 174.900 -0.077 0.000 1.242 30 G CA -0.635 44.524 45.100 0.098 0.000 0.859 30 G HN 0.377 nan 8.290 nan 0.000 0.481 31 Y N 0.465 120.978 120.300 0.355 0.000 2.409 31 Y HA 0.568 5.117 4.550 -0.001 0.000 0.339 31 Y C 0.662 176.918 175.900 0.594 0.000 1.033 31 Y CA -0.549 57.796 58.100 0.409 0.000 1.094 31 Y CB 2.430 41.107 38.460 0.362 0.000 1.210 31 Y HN 0.292 nan 8.280 nan 0.000 0.456 32 S N 3.859 119.996 115.700 0.727 0.000 2.503 32 S HA 0.135 4.604 4.470 -0.001 0.000 0.317 32 S C -0.514 174.443 174.600 0.595 0.000 1.162 32 S CA -0.343 58.243 58.200 0.642 0.000 1.124 32 S CB -0.557 62.948 63.200 0.508 0.000 1.207 32 S HN 0.414 nan 8.310 nan 0.000 0.538 33 L N 5.070 126.482 121.223 0.315 0.000 2.281 33 L HA 0.386 4.726 4.340 -0.001 0.000 0.285 33 L C 0.536 177.320 176.870 -0.144 0.000 1.074 33 L CA -0.007 54.675 54.840 -0.263 0.000 0.817 33 L CB 0.826 42.630 42.059 -0.425 0.000 1.168 33 L HN 0.523 nan 8.230 nan 0.000 0.434 34 L N 6.129 127.240 121.223 -0.186 0.000 2.185 34 L HA 0.317 4.656 4.340 -0.001 0.000 0.198 34 L C -0.420 176.463 176.870 0.020 0.000 1.079 34 L CA 0.967 55.760 54.840 -0.080 0.000 0.780 34 L CB -0.108 41.882 42.059 -0.115 0.000 0.955 34 L HN 0.774 nan 8.230 nan 0.000 0.462 35 Y N -2.684 117.477 120.300 -0.232 0.000 2.750 35 Y HA 0.565 5.114 4.550 -0.001 0.000 0.335 35 Y C -1.141 174.736 175.900 -0.037 0.000 1.252 35 Y CA -1.540 56.455 58.100 -0.175 0.000 1.064 35 Y CB 0.258 38.609 38.460 -0.182 0.000 1.321 35 Y HN -0.092 nan 8.280 nan 0.000 0.451 36 V N -0.563 119.382 119.914 0.052 0.000 3.074 36 V HA 0.793 4.912 4.120 -0.001 0.000 0.314 36 V C -1.270 174.902 176.094 0.129 0.000 1.117 36 V CA -0.940 61.385 62.300 0.042 0.000 1.014 36 V CB 1.887 33.651 31.823 -0.098 0.000 1.057 36 V HN 1.053 nan 8.190 nan 0.000 0.438 37 Q N 0.545 120.469 119.800 0.207 0.000 2.295 37 Q HA 0.676 5.015 4.340 -0.001 0.000 0.259 37 Q C -0.616 175.562 176.000 0.297 0.000 0.966 37 Q CA -0.188 55.752 55.803 0.228 0.000 0.763 37 Q CB 1.679 30.564 28.738 0.245 0.000 1.283 37 Q HN 1.365 nan 8.270 nan 0.000 0.445 38 G N 2.491 111.362 108.800 0.118 0.000 2.513 38 G HA2 0.291 4.250 3.960 -0.001 0.000 0.317 38 G HA3 0.291 4.250 3.960 -0.001 0.000 0.317 38 G C -0.225 174.717 174.900 0.070 0.000 1.277 38 G CA -0.527 44.672 45.100 0.166 0.000 0.955 38 G HN 0.968 nan 8.290 nan 0.000 0.484 39 N N 1.704 120.433 118.700 0.048 0.000 2.721 39 N HA -0.232 4.508 4.740 -0.001 0.000 0.249 39 N C 0.445 175.966 175.510 0.018 0.000 1.072 39 N CA 0.785 53.814 53.050 -0.035 0.000 0.710 39 N CB -0.294 38.114 38.487 -0.131 0.000 0.993 39 N HN 0.825 nan 8.380 nan 0.000 0.547 40 E N -3.648 116.608 120.200 0.093 0.000 3.496 40 E HA -0.274 4.076 4.350 -0.001 0.000 0.300 40 E C 0.082 176.707 176.600 0.041 0.000 0.877 40 E CA 1.225 57.679 56.400 0.090 0.000 1.050 40 E CB -1.276 28.461 29.700 0.062 0.000 1.532 40 E HN 0.669 nan 8.360 nan 0.000 0.447 41 R N 1.095 121.615 120.500 0.033 0.000 2.295 41 R HA 0.589 4.929 4.340 -0.001 0.000 0.324 41 R C -0.495 175.826 176.300 0.036 0.000 0.968 41 R CA 0.313 56.418 56.100 0.007 0.000 0.837 41 R CB 1.234 31.521 30.300 -0.021 0.000 1.133 41 R HN 0.156 nan 8.270 nan 0.000 0.450 42 A N 3.289 126.131 122.820 0.036 0.000 2.316 42 A HA 0.449 4.768 4.320 -0.001 0.000 0.284 42 A C -1.062 176.580 177.584 0.097 0.000 1.115 42 A CA -0.245 51.853 52.037 0.102 0.000 0.812 42 A CB 0.440 19.471 19.000 0.052 0.000 1.064 42 A HN 0.859 nan 8.150 nan 0.000 0.489 43 H N 0.018 119.104 119.070 0.026 0.000 3.096 43 H HA 0.544 5.100 4.556 -0.001 0.000 0.335 43 H C -0.020 175.316 175.328 0.014 0.000 0.990 43 H CA 0.296 56.322 56.048 -0.037 0.000 1.393 43 H CB 0.981 30.696 29.762 -0.077 0.000 1.742 43 H HN 0.908 nan 8.280 nan 0.000 0.501 44 G N 2.421 110.912 108.800 -0.515 0.000 2.521 44 G HA2 0.481 4.440 3.960 -0.001 0.000 0.323 44 G HA3 0.481 4.440 3.960 -0.001 0.000 0.323 44 G C -1.158 173.474 174.900 -0.446 0.000 1.211 44 G CA -0.714 44.175 45.100 -0.350 0.000 0.979 44 G HN 0.523 nan 8.290 nan 0.000 0.490 45 Q N 0.320 119.997 119.800 -0.204 0.000 2.310 45 Q HA 0.211 4.551 4.340 -0.001 0.000 0.270 45 Q C -1.209 174.767 176.000 -0.041 0.000 1.025 45 Q CA -0.626 55.109 55.803 -0.114 0.000 0.772 45 Q CB 2.353 31.065 28.738 -0.043 0.000 1.253 45 Q HN 0.788 nan 8.270 nan 0.000 0.450 46 D N 2.063 122.450 120.400 -0.021 0.000 2.487 46 D HA -0.046 4.593 4.640 -0.001 0.000 0.243 46 D C 1.003 177.365 176.300 0.103 0.000 1.154 46 D CA 0.197 54.210 54.000 0.021 0.000 0.876 46 D CB 0.757 41.576 40.800 0.031 0.000 1.161 46 D HN 0.489 nan 8.370 nan 0.000 0.478 47 L N 3.298 124.598 121.223 0.128 0.000 2.353 47 L HA -0.024 4.315 4.340 -0.001 0.000 0.220 47 L C 2.191 179.293 176.870 0.386 0.000 1.133 47 L CA 0.964 55.953 54.840 0.247 0.000 0.798 47 L CB -0.227 41.925 42.059 0.155 0.000 0.922 47 L HN 0.647 nan 8.230 nan 0.000 0.445 48 G N -0.971 107.989 108.800 0.266 0.000 2.880 48 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.209 48 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.209 48 G C 0.724 175.742 174.900 0.196 0.000 1.157 48 G CA 0.531 45.786 45.100 0.258 0.000 0.779 48 G HN 0.374 nan 8.290 nan 0.000 0.539 49 T N -3.416 111.242 114.554 0.173 0.000 2.945 49 T HA 0.623 4.973 4.350 -0.001 0.000 0.286 49 T C 1.487 176.271 174.700 0.140 0.000 1.025 49 T CA 0.162 62.344 62.100 0.136 0.000 1.039 49 T CB 2.002 70.935 68.868 0.109 0.000 1.068 49 T HN 0.107 nan 8.240 nan 0.000 0.497 50 A N 1.249 124.141 122.820 0.119 0.000 2.125 50 A HA 0.171 4.491 4.320 -0.001 0.000 0.219 50 A C 2.330 180.027 177.584 0.188 0.000 1.156 50 A CA 1.554 53.673 52.037 0.137 0.000 0.671 50 A CB -1.513 17.583 19.000 0.161 0.000 0.794 50 A HN 1.155 nan 8.150 nan 0.000 0.459 51 G N 0.008 108.901 108.800 0.156 0.000 2.470 51 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.220 51 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.220 51 G C 1.597 176.588 174.900 0.150 0.000 1.121 51 G CA 1.372 46.557 45.100 0.142 0.000 0.766 51 G HN 0.915 nan 8.290 nan 0.000 0.553 52 S N -2.007 113.803 115.700 0.185 0.000 2.605 52 S HA 0.218 4.688 4.470 -0.001 0.000 0.217 52 S C 0.455 175.260 174.600 0.342 0.000 0.958 52 S CA -0.280 58.056 58.200 0.227 0.000 0.919 52 S CB -0.253 63.112 63.200 0.275 0.000 0.780 52 S HN 0.176 nan 8.310 nan 0.000 0.507 53 c N 2.361 121.146 118.600 0.308 0.000 2.437 53 c HA 0.613 5.182 4.570 -0.001 0.000 0.307 53 c C -0.549 173.785 174.090 0.406 0.000 1.093 53 c CA -1.013 55.525 56.329 0.349 0.000 1.463 53 c CB -0.846 41.790 42.510 0.210 0.000 1.926 53 c HN 0.640 nan 8.230 nan 0.000 0.420 54 L N 6.421 127.920 121.223 0.459 0.000 2.295 54 L HA 0.496 4.836 4.340 -0.001 0.000 0.285 54 L C 1.388 178.533 176.870 0.459 0.000 1.035 54 L CA -0.455 54.645 54.840 0.433 0.000 0.806 54 L CB 1.269 43.608 42.059 0.467 0.000 1.214 54 L HN 0.692 nan 8.230 nan 0.000 0.426 55 R N 1.315 122.006 120.500 0.319 0.000 2.127 55 R HA -0.078 4.261 4.340 -0.001 0.000 0.238 55 R C -0.065 176.467 176.300 0.387 0.000 1.134 55 R CA 1.235 57.501 56.100 0.276 0.000 0.975 55 R CB -0.075 30.298 30.300 0.121 0.000 0.865 55 R HN 0.499 nan 8.270 nan 0.000 0.447 56 K N 0.259 120.880 120.400 0.368 0.000 2.270 56 K HA 0.227 4.546 4.320 -0.001 0.000 0.255 56 K C -1.213 175.550 176.600 0.272 0.000 0.936 56 K CA -0.706 55.774 56.287 0.322 0.000 0.809 56 K CB 1.911 34.517 32.500 0.176 0.000 1.131 56 K HN -0.161 nan 8.250 nan 0.000 0.427 57 F N 1.143 120.976 119.950 -0.194 0.000 2.403 57 F HA 0.612 5.138 4.527 -0.001 0.000 0.326 57 F C -0.235 175.378 175.800 -0.312 0.000 1.081 57 F CA -0.065 57.612 58.000 -0.538 0.000 1.041 57 F CB 1.681 39.871 39.000 -1.351 0.000 1.234 57 F HN 0.467 nan 8.300 nan 0.000 0.503 58 S N 1.339 116.106 115.700 -1.554 0.000 2.578 58 S HA 0.187 4.657 4.470 -0.001 0.000 0.285 58 S C 0.273 174.235 174.600 -1.063 0.000 1.126 58 S CA -0.093 57.545 58.200 -0.937 0.000 0.878 58 S CB 0.662 63.701 63.200 -0.267 0.000 1.091 58 S HN 1.035 nan 8.310 nan 0.000 0.450 59 T N 0.979 115.169 114.554 -0.608 0.000 3.007 59 T HA 0.080 4.429 4.350 -0.001 0.000 0.270 59 T C 0.668 175.247 174.700 -0.201 0.000 1.107 59 T CA 1.031 62.947 62.100 -0.308 0.000 1.118 59 T CB -0.258 68.522 68.868 -0.146 0.000 0.889 59 T HN 0.437 nan 8.240 nan 0.000 0.506 60 M N 2.747 122.210 119.600 -0.229 0.000 1.949 60 M HA 0.401 4.880 4.480 -0.001 0.000 0.234 60 M C -2.624 173.611 176.300 -0.109 0.000 0.855 60 M CA -3.198 51.918 55.300 -0.306 0.000 0.800 60 M CB 1.973 34.278 32.600 -0.491 0.000 1.697 60 M HN -0.204 nan 8.290 nan 0.000 0.357 61 P HA 0.159 nan 4.420 nan 0.000 0.253 61 P C -0.665 176.800 177.300 0.275 0.000 1.260 61 P CA 0.382 63.586 63.100 0.174 0.000 0.800 61 P CB -0.392 31.481 31.700 0.289 0.000 1.162 62 F N -0.100 119.981 119.950 0.218 0.000 2.692 62 F HA 0.740 5.266 4.527 -0.001 0.000 0.320 62 F C -1.347 174.631 175.800 0.296 0.000 1.123 62 F CA -1.846 56.277 58.000 0.205 0.000 0.961 62 F CB 0.516 39.609 39.000 0.155 0.000 1.383 62 F HN -0.268 nan 8.300 nan 0.000 0.483 63 L N 0.152 121.651 121.223 0.461 0.000 2.397 63 L HA 0.923 5.263 4.340 -0.001 0.000 0.251 63 L C -1.298 175.808 176.870 0.394 0.000 1.064 63 L CA -1.349 53.689 54.840 0.330 0.000 0.859 63 L CB 1.708 43.904 42.059 0.228 0.000 1.468 63 L HN 0.871 nan 8.230 nan 0.000 0.411 64 F N -1.658 118.421 119.950 0.215 0.000 2.576 64 F HA 0.941 5.467 4.527 -0.001 0.000 0.313 64 F C -0.831 175.031 175.800 0.102 0.000 1.078 64 F CA -1.326 56.768 58.000 0.157 0.000 0.921 64 F CB 1.262 40.353 39.000 0.153 0.000 1.232 64 F HN 0.711 nan 8.300 nan 0.000 0.459 65 c N 2.066 120.875 118.600 0.348 0.000 2.779 65 c HA 0.755 5.325 4.570 -0.001 0.000 0.314 65 c C -0.505 173.729 174.090 0.239 0.000 1.231 65 c CA -0.626 55.832 56.329 0.216 0.000 1.652 65 c CB 1.569 44.147 42.510 0.112 0.000 2.198 65 c HN 0.993 nan 8.230 nan 0.000 0.483 66 N N -0.507 118.295 118.700 0.170 0.000 2.469 66 N HA 0.464 5.203 4.740 -0.001 0.000 0.286 66 N C 0.365 175.922 175.510 0.077 0.000 1.275 66 N CA -0.758 52.369 53.050 0.129 0.000 0.790 66 N CB 0.947 39.522 38.487 0.146 0.000 1.446 66 N HN 0.725 nan 8.380 nan 0.000 0.501 67 I N 1.020 121.623 120.570 0.056 0.000 2.700 67 I HA -0.147 4.023 4.170 -0.001 0.000 0.261 67 I C 0.925 177.062 176.117 0.035 0.000 1.219 67 I CA 0.974 62.297 61.300 0.038 0.000 1.463 67 I CB -0.185 37.832 38.000 0.027 0.000 1.092 67 I HN 0.584 nan 8.210 nan 0.000 0.452 68 N N 0.752 119.476 118.700 0.041 0.000 2.515 68 N HA -0.157 4.583 4.740 -0.001 0.000 0.191 68 N C 0.125 175.653 175.510 0.031 0.000 1.182 68 N CA 0.413 53.483 53.050 0.034 0.000 0.879 68 N CB -0.708 37.801 38.487 0.038 0.000 0.984 68 N HN 0.315 nan 8.380 nan 0.000 0.453 69 N N -0.908 117.813 118.700 0.034 0.000 2.780 69 N HA -0.127 4.612 4.740 -0.001 0.000 0.248 69 N C -1.401 174.124 175.510 0.024 0.000 1.102 69 N CA 0.545 53.612 53.050 0.028 0.000 0.697 69 N CB -1.584 36.914 38.487 0.019 0.000 1.028 69 N HN 0.176 nan 8.380 nan 0.000 0.554 70 V N 0.602 120.536 119.914 0.034 0.000 2.540 70 V HA 0.428 4.547 4.120 -0.001 0.000 0.302 70 V C 0.467 176.569 176.094 0.013 0.000 1.035 70 V CA -0.650 61.662 62.300 0.020 0.000 0.873 70 V CB 2.316 34.155 31.823 0.027 0.000 0.992 70 V HN 0.260 nan 8.190 nan 0.000 0.428 71 c N 4.273 122.855 118.600 -0.029 0.000 2.411 71 c HA 0.575 5.145 4.570 -0.001 0.000 0.330 71 c C 0.066 174.042 174.090 -0.190 0.000 1.224 71 c CA -0.882 55.397 56.329 -0.084 0.000 1.770 71 c CB 0.986 43.469 42.510 -0.046 0.000 2.297 71 c HN 0.844 nan 8.230 nan 0.000 0.507 72 N N 1.419 119.842 118.700 -0.462 0.000 2.354 72 N HA 0.494 5.233 4.740 -0.001 0.000 0.287 72 N C -1.510 173.725 175.510 -0.459 0.000 1.016 72 N CA -0.274 52.452 53.050 -0.540 0.000 0.871 72 N CB 2.012 39.992 38.487 -0.845 0.000 1.299 72 N HN 0.664 nan 8.380 nan 0.000 0.482 73 F N 1.951 121.702 119.950 -0.332 0.000 2.467 73 F HA 0.503 5.030 4.527 -0.001 0.000 0.336 73 F C 0.708 176.391 175.800 -0.195 0.000 1.123 73 F CA -0.605 57.249 58.000 -0.243 0.000 0.964 73 F CB 1.118 40.017 39.000 -0.168 0.000 1.136 73 F HN 0.686 nan 8.300 nan 0.000 0.447 74 A N 3.548 125.775 122.820 -0.989 0.000 2.771 74 A HA -0.233 4.087 4.320 -0.001 0.000 0.294 74 A C 0.661 178.012 177.584 -0.387 0.000 1.500 74 A CA 1.302 52.858 52.037 -0.801 0.000 0.829 74 A CB -2.285 16.068 19.000 -1.079 0.000 0.998 74 A HN 0.779 nan 8.150 nan 0.000 0.526 75 S N -1.764 113.784 115.700 -0.252 0.000 2.651 75 S HA 0.427 4.896 4.470 -0.001 0.000 0.246 75 S C 0.617 175.214 174.600 -0.006 0.000 1.039 75 S CA 0.346 58.471 58.200 -0.125 0.000 1.013 75 S CB 0.320 63.445 63.200 -0.125 0.000 0.861 75 S HN 0.791 nan 8.310 nan 0.000 0.485 76 R N 1.119 121.631 120.500 0.020 0.000 2.892 76 R HA 0.384 4.723 4.340 -0.001 0.000 0.093 76 R C -1.099 175.194 176.300 -0.013 0.000 0.584 76 R CA -0.400 55.744 56.100 0.072 0.000 0.395 76 R CB 0.329 30.759 30.300 0.216 0.000 0.346 76 R HN 0.141 nan 8.270 nan 0.000 0.322 77 N N 0.775 119.473 118.700 -0.004 0.000 2.664 77 N HA 0.182 4.922 4.740 -0.001 0.000 0.287 77 N C -1.752 173.694 175.510 -0.106 0.000 1.869 77 N CA -0.193 52.799 53.050 -0.097 0.000 0.832 77 N CB 0.801 39.238 38.487 -0.084 0.000 1.293 77 N HN 0.235 nan 8.380 nan 0.000 0.498 78 D N 0.135 120.503 120.400 -0.052 0.000 2.387 78 D HA 0.336 4.975 4.640 -0.001 0.000 0.255 78 D C -0.558 175.742 176.300 0.000 0.000 1.081 78 D CA 0.350 54.424 54.000 0.122 0.000 0.994 78 D CB 1.013 41.999 40.800 0.311 0.000 1.127 78 D HN 0.110 nan 8.370 nan 0.000 0.513 79 Y N -0.830 119.576 120.300 0.176 0.000 2.602 79 Y HA 0.485 5.034 4.550 -0.001 0.000 0.342 79 Y C 0.211 176.129 175.900 0.031 0.000 1.029 79 Y CA -1.039 57.061 58.100 0.000 0.000 1.080 79 Y CB 1.777 40.181 38.460 -0.094 0.000 1.284 79 Y HN 0.218 nan 8.280 nan 0.000 0.485 80 S N 0.041 115.715 115.700 -0.044 0.000 2.540 80 S HA 0.771 5.240 4.470 -0.001 0.000 0.275 80 S C -1.933 172.460 174.600 -0.346 0.000 1.123 80 S CA -0.853 57.317 58.200 -0.049 0.000 0.907 80 S CB 1.071 64.380 63.200 0.182 0.000 1.081 80 S HN 0.511 nan 8.310 nan 0.000 0.476 81 Y N 0.556 120.596 120.300 -0.433 0.000 2.425 81 Y HA 0.703 5.252 4.550 -0.001 0.000 0.344 81 Y C -1.061 174.612 175.900 -0.379 0.000 0.969 81 Y CA -0.584 57.340 58.100 -0.294 0.000 1.052 81 Y CB 1.621 39.697 38.460 -0.639 0.000 1.215 81 Y HN 0.791 nan 8.280 nan 0.000 0.451 82 W N 3.101 124.551 121.300 0.250 0.000 2.936 82 W HA 0.636 5.295 4.660 -0.001 0.000 0.338 82 W C -1.274 175.398 176.519 0.255 0.000 1.121 82 W CA -1.053 56.440 57.345 0.247 0.000 1.209 82 W CB 0.969 30.606 29.460 0.296 0.000 1.420 82 W HN 0.231 nan 8.180 nan 0.000 0.516 83 L N 3.161 124.630 121.223 0.409 0.000 2.485 83 L HA 0.182 4.521 4.340 -0.001 0.000 0.275 83 L C 0.971 178.031 176.870 0.316 0.000 1.207 83 L CA 0.407 55.427 54.840 0.300 0.000 0.855 83 L CB 0.203 42.358 42.059 0.160 0.000 1.114 83 L HN 0.616 nan 8.230 nan 0.000 0.485 84 S N 0.686 116.548 115.700 0.271 0.000 2.767 84 S HA 0.722 5.191 4.470 -0.001 0.000 0.300 84 S C -0.118 174.596 174.600 0.191 0.000 1.123 84 S CA -0.509 57.844 58.200 0.254 0.000 0.992 84 S CB 1.932 65.325 63.200 0.322 0.000 1.138 84 S HN 0.673 nan 8.310 nan 0.000 0.550 85 T N -2.652 112.001 114.554 0.165 0.000 2.889 85 T HA 0.584 4.933 4.350 -0.001 0.000 0.278 85 T C -2.377 172.357 174.700 0.056 0.000 0.995 85 T CA -1.804 60.340 62.100 0.073 0.000 0.966 85 T CB 0.170 69.037 68.868 -0.001 0.000 1.237 85 T HN 0.364 nan 8.240 nan 0.000 0.591 86 P HA 0.177 nan 4.420 nan 0.000 0.242 86 P C 0.034 177.293 177.300 -0.067 0.000 1.197 86 P CA 0.173 63.255 63.100 -0.030 0.000 0.765 86 P CB -0.084 31.593 31.700 -0.039 0.000 0.936 87 E N 2.478 122.596 120.200 -0.138 0.000 2.585 87 E HA -0.007 4.343 4.350 -0.001 0.000 0.252 87 E C -1.806 174.731 176.600 -0.105 0.000 0.981 87 E CA -1.650 54.568 56.400 -0.302 0.000 0.943 87 E CB -0.243 28.948 29.700 -0.847 0.000 0.923 87 E HN 0.213 nan 8.360 nan 0.000 0.486 88 P HA 0.005 nan 4.420 nan 0.000 0.274 88 P C -0.282 177.159 177.300 0.234 0.000 1.237 88 P CA -0.205 62.923 63.100 0.047 0.000 0.793 88 P CB 0.652 32.349 31.700 -0.005 0.000 0.977 89 M N 1.696 121.405 119.600 0.181 0.000 2.245 89 M HA 0.186 4.665 4.480 -0.001 0.000 0.330 89 M C -1.833 174.556 176.300 0.148 0.000 1.098 89 M CA -1.218 54.206 55.300 0.207 0.000 1.172 89 M CB -0.402 32.240 32.600 0.071 0.000 1.467 89 M HN 0.247 nan 8.290 nan 0.000 0.454 90 P HA 0.040 nan 4.420 nan 0.000 0.269 90 P C 0.515 177.841 177.300 0.042 0.000 1.215 90 P CA -0.190 62.963 63.100 0.089 0.000 0.780 90 P CB 0.481 32.220 31.700 0.066 0.000 0.898 91 M N 1.112 120.729 119.600 0.029 0.000 2.267 91 M HA -0.137 4.342 4.480 -0.001 0.000 0.263 91 M C 1.822 178.126 176.300 0.007 0.000 1.063 91 M CA 1.939 57.247 55.300 0.013 0.000 1.090 91 M CB -1.835 30.770 32.600 0.009 0.000 1.392 91 M HN 0.460 nan 8.290 nan 0.000 0.422 92 S N -0.348 115.356 115.700 0.008 0.000 2.402 92 S HA -0.106 4.363 4.470 -0.001 0.000 0.229 92 S C 1.424 176.019 174.600 -0.008 0.000 1.021 92 S CA 1.168 59.368 58.200 0.000 0.000 0.974 92 S CB -0.359 62.841 63.200 0.000 0.000 0.800 92 S HN 0.611 nan 8.310 nan 0.000 0.484 93 M N -0.891 118.702 119.600 -0.011 0.000 2.943 93 M HA -0.181 4.298 4.480 -0.001 0.000 0.198 93 M C 0.361 176.628 176.300 -0.054 0.000 0.606 93 M CA 0.519 55.800 55.300 -0.031 0.000 0.744 93 M CB -2.353 30.230 32.600 -0.029 0.000 2.671 93 M HN 0.576 nan 8.290 nan 0.000 0.342 94 A N 0.169 122.965 122.820 -0.040 0.000 2.286 94 A HA 0.717 5.036 4.320 -0.001 0.000 0.286 94 A C -2.157 175.391 177.584 -0.061 0.000 1.097 94 A CA -1.128 50.885 52.037 -0.041 0.000 0.821 94 A CB 0.065 19.053 19.000 -0.020 0.000 1.076 94 A HN 0.079 nan 8.150 nan 0.000 0.490 95 P HA 0.121 nan 4.420 nan 0.000 0.264 95 P C -0.769 176.490 177.300 -0.069 0.000 1.183 95 P CA 0.612 63.685 63.100 -0.045 0.000 0.763 95 P CB 0.188 31.907 31.700 0.030 0.000 0.807 96 I N 2.077 122.567 120.570 -0.133 0.000 2.499 96 I HA 0.429 4.598 4.170 -0.001 0.000 0.296 96 I C 0.946 177.012 176.117 -0.085 0.000 0.992 96 I CA 0.050 61.264 61.300 -0.143 0.000 1.297 96 I CB 1.272 39.069 38.000 -0.337 0.000 1.410 96 I HN 0.377 nan 8.210 nan 0.000 0.507 97 T N 1.129 115.657 114.554 -0.043 0.000 2.841 97 T HA 0.756 5.105 4.350 -0.001 0.000 0.296 97 T C 0.159 174.854 174.700 -0.008 0.000 1.166 97 T CA -0.200 61.887 62.100 -0.022 0.000 1.007 97 T CB 1.415 70.274 68.868 -0.015 0.000 1.253 97 T HN 1.197 nan 8.240 nan 0.000 0.511 98 G N 1.456 110.254 108.800 -0.003 0.000 2.574 98 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.282 98 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.282 98 G C 0.653 175.552 174.900 -0.002 0.000 1.257 98 G CA 1.061 46.161 45.100 0.001 0.000 0.956 98 G HN 1.249 nan 8.290 nan 0.000 0.560 99 E N 0.736 120.935 120.200 -0.002 0.000 2.265 99 E HA -0.074 4.276 4.350 -0.001 0.000 0.196 99 E C 2.240 178.841 176.600 0.003 0.000 0.996 99 E CA 1.744 58.138 56.400 -0.010 0.000 0.832 99 E CB -0.306 29.390 29.700 -0.006 0.000 0.756 99 E HN 0.443 nan 8.360 nan 0.000 0.491 100 N N 0.094 118.811 118.700 0.029 0.000 2.443 100 N HA -0.125 4.615 4.740 -0.001 0.000 0.184 100 N C 1.506 177.120 175.510 0.173 0.000 1.037 100 N CA 0.936 54.040 53.050 0.090 0.000 0.896 100 N CB -0.059 38.480 38.487 0.086 0.000 0.959 100 N HN 0.384 nan 8.380 nan 0.000 0.442 101 I N 0.558 121.164 120.570 0.060 0.000 2.500 101 I HA -0.144 4.026 4.170 -0.001 0.000 0.252 101 I C 2.544 178.665 176.117 0.008 0.000 1.142 101 I CA 0.351 61.669 61.300 0.030 0.000 1.451 101 I CB -0.125 37.811 38.000 -0.107 0.000 1.093 101 I HN 0.024 nan 8.210 nan 0.000 0.430 102 R N 1.448 121.887 120.500 -0.100 0.000 2.133 102 R HA -0.212 4.128 4.340 -0.001 0.000 0.245 102 R C -0.556 175.681 176.300 -0.104 0.000 1.137 102 R CA 2.346 58.346 56.100 -0.167 0.000 0.947 102 R CB -1.277 28.959 30.300 -0.107 0.000 0.865 102 R HN 0.221 nan 8.270 nan 0.000 0.437 103 P HA -0.129 nan 4.420 nan 0.000 0.223 103 P C 0.276 177.383 177.300 -0.321 0.000 1.144 103 P CA 1.258 64.217 63.100 -0.235 0.000 0.783 103 P CB 0.013 31.497 31.700 -0.361 0.000 0.771 104 F N -1.655 118.242 119.950 -0.088 0.000 2.754 104 F HA 0.105 4.632 4.527 -0.001 0.000 0.297 104 F C 1.142 176.908 175.800 -0.056 0.000 1.122 104 F CA -0.002 57.969 58.000 -0.048 0.000 1.400 104 F CB -0.063 38.903 39.000 -0.056 0.000 1.117 104 F HN -0.216 nan 8.300 nan 0.000 0.587 105 I N 0.339 120.915 120.570 0.011 0.000 2.342 105 I HA 0.117 4.287 4.170 -0.001 0.000 0.291 105 I C 0.725 176.916 176.117 0.122 0.000 1.010 105 I CA -0.594 60.703 61.300 -0.004 0.000 1.308 105 I CB 0.737 38.514 38.000 -0.372 0.000 1.400 105 I HN -0.139 nan 8.210 nan 0.000 0.488 106 S N 7.202 123.028 115.700 0.209 0.000 2.579 106 S HA 0.297 4.767 4.470 -0.001 0.000 0.275 106 S C 0.273 175.017 174.600 0.240 0.000 1.345 106 S CA -0.350 57.974 58.200 0.206 0.000 1.031 106 S CB 0.608 63.949 63.200 0.234 0.000 0.892 106 S HN 0.461 nan 8.310 nan 0.000 0.529 107 R N 0.994 121.575 120.500 0.135 0.000 2.758 107 R HA 0.667 5.007 4.340 -0.001 0.000 0.265 107 R C -0.311 176.050 176.300 0.101 0.000 1.016 107 R CA -0.525 55.604 56.100 0.048 0.000 1.040 107 R CB 0.827 31.079 30.300 -0.079 0.000 1.152 107 R HN 0.904 nan 8.270 nan 0.000 0.503 108 c N -1.917 116.722 118.600 0.064 0.000 3.291 108 c HA 0.960 5.529 4.570 -0.001 0.000 0.316 108 c C -0.648 173.457 174.090 0.026 0.000 1.391 108 c CA -1.214 55.102 56.329 -0.021 0.000 1.394 108 c CB 1.485 43.952 42.510 -0.071 0.000 1.744 108 c HN 0.834 nan 8.230 nan 0.000 0.461 109 A N 0.575 123.339 122.820 -0.093 0.000 2.422 109 A HA 0.790 5.110 4.320 -0.001 0.000 0.302 109 A C -1.219 176.204 177.584 -0.269 0.000 1.041 109 A CA -0.423 51.530 52.037 -0.140 0.000 0.708 109 A CB 1.332 20.308 19.000 -0.040 0.000 1.257 109 A HN 1.375 nan 8.150 nan 0.000 0.414 110 V N 1.610 121.249 119.914 -0.457 0.000 2.370 110 V HA 0.420 4.540 4.120 -0.001 0.000 0.283 110 V C -0.365 175.529 176.094 -0.335 0.000 1.023 110 V CA -0.351 61.671 62.300 -0.463 0.000 0.857 110 V CB 0.630 31.890 31.823 -0.938 0.000 0.985 110 V HN 1.004 nan 8.190 nan 0.000 0.443 111 c N 3.653 122.161 118.600 -0.153 0.000 2.561 111 c HA 0.549 5.118 4.570 -0.001 0.000 0.319 111 c C 0.165 174.247 174.090 -0.014 0.000 1.198 111 c CA -1.079 55.204 56.329 -0.077 0.000 1.665 111 c CB 1.304 43.803 42.510 -0.018 0.000 2.258 111 c HN 0.896 nan 8.230 nan 0.000 0.493 112 E N 1.239 121.440 120.200 0.001 0.000 2.259 112 E HA 0.560 4.910 4.350 -0.001 0.000 0.281 112 E C -0.424 176.210 176.600 0.058 0.000 1.027 112 E CA -0.096 56.328 56.400 0.040 0.000 0.838 112 E CB 0.936 30.657 29.700 0.035 0.000 1.066 112 E HN 0.865 nan 8.360 nan 0.000 0.401 113 A N 5.232 128.110 122.820 0.097 0.000 2.337 113 A HA 0.442 4.761 4.320 -0.001 0.000 0.329 113 A C -1.909 175.734 177.584 0.099 0.000 1.146 113 A CA -1.404 50.678 52.037 0.075 0.000 0.800 113 A CB 0.978 20.010 19.000 0.054 0.000 1.220 113 A HN 0.636 nan 8.150 nan 0.000 0.472 114 P HA 0.142 nan 4.420 nan 0.000 0.237 114 P C 0.279 177.569 177.300 -0.017 0.000 1.178 114 P CA 1.495 64.614 63.100 0.031 0.000 0.766 114 P CB 0.296 31.987 31.700 -0.016 0.000 0.876 115 A N -1.148 121.560 122.820 -0.187 0.000 2.564 115 A HA 0.580 4.899 4.320 -0.001 0.000 0.291 115 A C -0.754 176.196 177.584 -1.056 0.000 1.102 115 A CA -0.747 50.930 52.037 -0.600 0.000 0.660 115 A CB 0.237 18.949 19.000 -0.479 0.000 1.283 115 A HN -0.060 nan 8.150 nan 0.000 0.430 116 M N 0.932 119.675 119.600 -1.428 0.000 2.255 116 M HA 0.331 4.811 4.480 -0.001 0.000 0.356 116 M C -0.760 175.343 176.300 -0.328 0.000 1.338 116 M CA 0.718 55.440 55.300 -0.963 0.000 0.962 116 M CB -0.276 32.029 32.600 -0.492 0.000 1.877 116 M HN 0.458 nan 8.290 nan 0.000 0.463 117 V N 7.864 127.728 119.914 -0.083 0.000 2.540 117 V HA 0.667 4.787 4.120 -0.001 0.000 0.302 117 V C -0.055 176.089 176.094 0.083 0.000 1.035 117 V CA -0.704 61.623 62.300 0.045 0.000 0.873 117 V CB 1.450 33.265 31.823 -0.014 0.000 0.992 117 V HN 1.020 nan 8.190 nan 0.000 0.428 118 M N 3.723 123.357 119.600 0.057 0.000 2.744 118 M HA 1.031 5.511 4.480 -0.001 0.000 0.283 118 M C -1.114 175.090 176.300 -0.160 0.000 1.275 118 M CA -0.801 54.467 55.300 -0.054 0.000 0.796 118 M CB 2.470 34.992 32.600 -0.131 0.000 1.739 118 M HN 0.571 nan 8.290 nan 0.000 0.454 119 A N 1.215 123.937 122.820 -0.163 0.000 2.365 119 A HA 0.828 5.147 4.320 -0.001 0.000 0.318 119 A C -0.778 176.628 177.584 -0.296 0.000 1.091 119 A CA -0.655 51.239 52.037 -0.239 0.000 0.763 119 A CB 1.603 20.513 19.000 -0.150 0.000 1.248 119 A HN 1.303 nan 8.150 nan 0.000 0.442 120 V N -0.076 119.600 119.914 -0.396 0.000 2.769 120 V HA 0.733 4.853 4.120 -0.001 0.000 0.312 120 V C -0.785 175.012 176.094 -0.495 0.000 1.061 120 V CA -0.701 61.393 62.300 -0.343 0.000 0.931 120 V CB 1.716 33.386 31.823 -0.255 0.000 1.010 120 V HN 0.873 nan 8.190 nan 0.000 0.433 121 H N 2.724 121.774 119.070 -0.033 0.000 2.529 121 H HA 0.432 4.987 4.556 -0.001 0.000 0.348 121 H C 0.661 175.983 175.328 -0.011 0.000 1.079 121 H CA 0.162 56.211 56.048 0.002 0.000 1.198 121 H CB 2.433 32.215 29.762 0.032 0.000 1.521 121 H HN 0.907 nan 8.280 nan 0.000 0.514 122 S N 1.708 117.463 115.700 0.091 0.000 2.458 122 S HA -0.093 4.377 4.470 -0.001 0.000 0.223 122 S C 0.658 175.286 174.600 0.047 0.000 1.019 122 S CA 0.223 58.447 58.200 0.040 0.000 0.937 122 S CB 0.154 63.359 63.200 0.008 0.000 0.788 122 S HN 0.746 nan 8.310 nan 0.000 0.511 123 Q N 1.146 120.992 119.800 0.077 0.000 2.494 123 Q HA -0.154 4.186 4.340 -0.001 0.000 0.272 123 Q C 0.007 176.014 176.000 0.012 0.000 1.145 123 Q CA 0.961 56.794 55.803 0.049 0.000 0.943 123 Q CB -2.586 26.170 28.738 0.030 0.000 1.338 123 Q HN 0.928 nan 8.270 nan 0.000 0.492 124 T N -3.744 110.815 114.554 0.009 0.000 2.731 124 T HA 0.650 4.999 4.350 -0.001 0.000 0.300 124 T C 0.709 175.397 174.700 -0.021 0.000 1.283 124 T CA -0.455 61.631 62.100 -0.022 0.000 1.005 124 T CB 0.868 69.722 68.868 -0.024 0.000 1.420 124 T HN 0.331 nan 8.240 nan 0.000 0.503 125 I N -1.706 118.841 120.570 -0.037 0.000 3.564 125 I HA 0.243 4.413 4.170 -0.001 0.000 0.294 125 I C 0.125 176.220 176.117 -0.038 0.000 1.289 125 I CA -0.310 60.968 61.300 -0.036 0.000 1.325 125 I CB -0.238 37.737 38.000 -0.040 0.000 1.039 125 I HN 0.305 nan 8.210 nan 0.000 0.474 126 Q N 1.772 121.552 119.800 -0.033 0.000 2.227 126 Q HA 0.423 4.762 4.340 -0.001 0.000 0.245 126 Q C -0.141 175.835 176.000 -0.040 0.000 0.926 126 Q CA -0.754 55.029 55.803 -0.034 0.000 0.895 126 Q CB 2.252 30.974 28.738 -0.027 0.000 1.230 126 Q HN 0.190 nan 8.270 nan 0.000 0.450 127 I N 4.212 124.756 120.570 -0.045 0.000 2.471 127 I HA 0.139 4.308 4.170 -0.001 0.000 0.286 127 I C -1.798 174.291 176.117 -0.046 0.000 1.079 127 I CA -2.145 59.124 61.300 -0.052 0.000 1.398 127 I CB 0.157 38.128 38.000 -0.048 0.000 1.403 127 I HN 0.276 nan 8.210 nan 0.000 0.530 128 P HA 0.148 nan 4.420 nan 0.000 0.275 128 P C -0.682 176.575 177.300 -0.072 0.000 1.227 128 P CA -0.454 62.609 63.100 -0.061 0.000 0.781 128 P CB 0.885 32.540 31.700 -0.075 0.000 0.906 129 Q N 0.926 120.687 119.800 -0.065 0.000 2.340 129 Q HA 0.210 4.549 4.340 -0.001 0.000 0.249 129 Q C -0.016 175.929 176.000 -0.092 0.000 0.957 129 Q CA -0.329 55.437 55.803 -0.062 0.000 0.882 129 Q CB 0.743 29.454 28.738 -0.045 0.000 1.235 129 Q HN 0.525 nan 8.270 nan 0.000 0.439 130 c N 3.231 121.784 118.600 -0.079 0.000 2.700 130 c HA 0.218 4.787 4.570 -0.001 0.000 0.397 130 c C -1.746 172.267 174.090 -0.128 0.000 1.301 130 c CA -0.984 55.279 56.329 -0.109 0.000 2.219 130 c CB -0.593 41.908 42.510 -0.015 0.000 2.699 130 c HN 0.660 nan 8.230 nan 0.000 0.669 131 P HA 0.119 nan 4.420 nan 0.000 0.269 131 P C -0.385 176.918 177.300 0.005 0.000 1.215 131 P CA 0.186 63.123 63.100 -0.272 0.000 0.780 131 P CB 0.193 31.464 31.700 -0.715 0.000 0.898 132 T N 1.814 116.399 114.554 0.050 0.000 2.871 132 T HA 0.331 4.680 4.350 -0.001 0.000 0.296 132 T C 1.305 176.151 174.700 0.244 0.000 0.998 132 T CA 1.305 63.472 62.100 0.112 0.000 1.162 132 T CB -0.431 68.476 68.868 0.065 0.000 0.947 132 T HN 0.828 nan 8.240 nan 0.000 0.536 133 G N 2.213 111.133 108.800 0.199 0.000 2.159 133 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.227 133 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.227 133 G C -0.394 174.563 174.900 0.095 0.000 0.986 133 G CA -0.704 44.478 45.100 0.137 0.000 0.651 133 G HN 0.637 nan 8.290 nan 0.000 0.523 134 W N 1.409 122.675 121.300 -0.057 0.000 2.702 134 W HA 0.713 5.372 4.660 -0.001 0.000 0.331 134 W C 0.625 177.104 176.519 -0.068 0.000 1.049 134 W CA -0.327 56.974 57.345 -0.073 0.000 1.230 134 W CB 1.559 30.967 29.460 -0.086 0.000 1.408 134 W HN 0.521 nan 8.180 nan 0.000 0.492 135 S N 0.737 116.505 115.700 0.113 0.000 2.693 135 S HA 0.663 5.132 4.470 -0.001 0.000 0.276 135 S C -0.096 174.535 174.600 0.053 0.000 1.192 135 S CA -0.761 57.473 58.200 0.056 0.000 0.994 135 S CB 1.638 64.843 63.200 0.008 0.000 1.012 135 S HN 0.364 nan 8.310 nan 0.000 0.550 136 S N 0.211 115.927 115.700 0.026 0.000 2.525 136 S HA 0.467 4.937 4.470 -0.001 0.000 0.278 136 S C 0.576 175.182 174.600 0.009 0.000 1.234 136 S CA -0.890 57.312 58.200 0.004 0.000 1.058 136 S CB -0.101 63.106 63.200 0.011 0.000 0.983 136 S HN 0.692 nan 8.310 nan 0.000 0.495 137 L N 2.961 124.160 121.223 -0.040 0.000 2.362 137 L HA 0.426 4.766 4.340 -0.001 0.000 0.204 137 L C 0.076 177.085 176.870 0.231 0.000 1.060 137 L CA -0.002 54.856 54.840 0.030 0.000 0.827 137 L CB 0.142 42.124 42.059 -0.129 0.000 1.027 137 L HN 0.855 nan 8.230 nan 0.000 0.474 138 W N 0.204 121.525 121.300 0.035 0.000 2.986 138 W HA 0.530 5.189 4.660 -0.002 0.000 0.345 138 W C -1.786 174.747 176.519 0.023 0.000 1.191 138 W CA -1.818 55.548 57.345 0.036 0.000 1.170 138 W CB -0.030 29.462 29.460 0.054 0.000 1.438 138 W HN -0.048 nan 8.180 nan 0.000 0.567 139 I N 0.584 121.396 120.570 0.403 0.000 2.957 139 I HA 1.103 5.273 4.170 -0.001 0.000 0.310 139 I C 0.124 176.421 176.117 0.301 0.000 1.063 139 I CA -0.666 60.769 61.300 0.225 0.000 1.033 139 I CB 2.042 40.089 38.000 0.078 0.000 1.230 139 I HN 1.138 nan 8.210 nan 0.000 0.447 140 G N 1.995 110.881 108.800 0.144 0.000 2.529 140 G HA2 0.427 4.386 3.960 -0.001 0.000 0.238 140 G HA3 0.427 4.386 3.960 -0.001 0.000 0.238 140 G C -2.236 172.596 174.900 -0.115 0.000 1.207 140 G CA -0.663 44.514 45.100 0.127 0.000 0.928 140 G HN 0.597 nan 8.290 nan 0.000 0.495 141 Y N 0.418 120.945 120.300 0.379 0.000 2.468 141 Y HA 0.591 5.140 4.550 -0.001 0.000 0.342 141 Y C 0.566 176.854 175.900 0.646 0.000 1.021 141 Y CA -0.702 57.668 58.100 0.450 0.000 1.079 141 Y CB 2.454 41.173 38.460 0.431 0.000 1.226 141 Y HN 0.279 nan 8.280 nan 0.000 0.460 142 S N 3.520 119.679 115.700 0.766 0.000 2.686 142 S HA 0.094 4.564 4.470 -0.001 0.000 0.324 142 S C -0.825 174.220 174.600 0.741 0.000 1.172 142 S CA -0.213 58.396 58.200 0.681 0.000 1.127 142 S CB -0.918 62.543 63.200 0.435 0.000 1.338 142 S HN 0.399 nan 8.310 nan 0.000 0.547 143 F N 4.245 124.407 119.950 0.353 0.000 2.391 143 F HA 0.418 4.944 4.527 -0.001 0.000 0.359 143 F C 0.650 176.392 175.800 -0.097 0.000 1.122 143 F CA -0.785 57.131 58.000 -0.141 0.000 1.120 143 F CB 0.924 39.789 39.000 -0.224 0.000 1.142 143 F HN 0.282 nan 8.300 nan 0.000 0.483 144 V N 7.211 126.907 119.914 -0.363 0.000 3.013 144 V HA 0.307 4.426 4.120 -0.001 0.000 0.238 144 V C 0.216 175.974 176.094 -0.560 0.000 1.161 144 V CA 1.150 63.225 62.300 -0.375 0.000 1.170 144 V CB 0.337 32.048 31.823 -0.187 0.000 0.917 144 V HN 0.769 nan 8.190 nan 0.000 0.478 145 M N 0.172 119.413 119.600 -0.599 0.000 3.008 145 M HA 0.487 4.967 4.480 -0.001 0.000 0.271 145 M C -1.805 174.283 176.300 -0.353 0.000 1.265 145 M CA -0.538 54.369 55.300 -0.654 0.000 0.817 145 M CB 1.718 33.935 32.600 -0.639 0.000 1.638 145 M HN 0.385 nan 8.290 nan 0.000 0.479 146 H N -1.065 117.851 119.070 -0.256 0.000 3.014 146 H HA 0.785 5.341 4.556 -0.001 0.000 0.337 146 H C -1.789 173.492 175.328 -0.079 0.000 1.320 146 H CA -0.285 55.798 56.048 0.059 0.000 1.128 146 H CB 1.687 31.363 29.762 -0.143 0.000 1.862 146 H HN 1.004 nan 8.280 nan 0.000 0.536 147 T N -1.589 113.157 114.554 0.320 0.000 2.883 147 T HA 0.619 4.969 4.350 -0.001 0.000 0.301 147 T C -0.361 174.504 174.700 0.275 0.000 1.158 147 T CA -0.338 61.842 62.100 0.133 0.000 1.007 147 T CB 2.642 71.588 68.868 0.130 0.000 1.186 147 T HN 0.720 nan 8.240 nan 0.000 0.499 148 S N -0.160 115.631 115.700 0.151 0.000 4.261 148 S HA 0.747 5.217 4.470 -0.001 0.000 0.232 148 S C -0.213 174.432 174.600 0.075 0.000 1.122 148 S CA 0.019 58.348 58.200 0.215 0.000 1.487 148 S CB -0.087 63.373 63.200 0.434 0.000 1.550 148 S HN 1.533 nan 8.310 nan 0.000 0.699 149 A N 0.507 123.374 122.820 0.078 0.000 2.580 149 A HA 0.436 4.755 4.320 -0.001 0.000 0.244 149 A C 1.412 178.957 177.584 -0.066 0.000 1.045 149 A CA 1.000 53.016 52.037 -0.035 0.000 0.761 149 A CB -1.566 17.332 19.000 -0.170 0.000 0.962 149 A HN 2.116 nan 8.150 nan 0.000 0.512 150 G N 1.294 110.073 108.800 -0.035 0.000 2.166 150 G HA2 0.078 4.038 3.960 -0.001 0.000 0.260 150 G HA3 0.078 4.038 3.960 -0.001 0.000 0.260 150 G C 1.127 176.002 174.900 -0.041 0.000 0.986 150 G CA 1.207 46.289 45.100 -0.030 0.000 0.683 150 G HN 2.733 nan 8.290 nan 0.000 0.527 151 A N -2.153 120.639 122.820 -0.046 0.000 2.847 151 A HA -0.169 4.151 4.320 -0.001 0.000 0.263 151 A C 0.804 178.340 177.584 -0.080 0.000 1.391 151 A CA 2.366 54.373 52.037 -0.051 0.000 0.866 151 A CB -1.315 17.663 19.000 -0.036 0.000 1.057 151 A HN 0.999 nan 8.150 nan 0.000 0.673 152 E N -0.722 119.425 120.200 -0.088 0.000 2.345 152 E HA 0.632 4.981 4.350 -0.001 0.000 0.259 152 E C 0.807 177.264 176.600 -0.237 0.000 1.117 152 E CA 0.787 57.108 56.400 -0.132 0.000 0.913 152 E CB 1.308 30.962 29.700 -0.077 0.000 1.057 152 E HN 1.365 nan 8.360 nan 0.000 0.432 153 G N -0.398 108.144 108.800 -0.431 0.000 2.336 153 G HA2 0.388 4.347 3.960 -0.001 0.000 0.286 153 G HA3 0.388 4.347 3.960 -0.001 0.000 0.286 153 G C -1.054 173.270 174.900 -0.960 0.000 1.269 153 G CA 0.119 44.664 45.100 -0.924 0.000 0.873 153 G HN 0.706 nan 8.290 nan 0.000 0.494 154 S N -2.304 112.648 115.700 -1.247 0.000 2.724 154 S HA 0.962 5.432 4.470 -0.001 0.000 0.278 154 S C -0.065 173.862 174.600 -1.121 0.000 1.190 154 S CA 0.412 58.067 58.200 -0.909 0.000 0.860 154 S CB 1.375 64.200 63.200 -0.624 0.000 1.206 154 S HN 2.515 nan 8.310 nan 0.000 0.507 155 G N -0.550 107.851 108.800 -0.665 0.000 2.682 155 G HA2 0.611 4.571 3.960 -0.001 0.000 0.303 155 G HA3 0.611 4.571 3.960 -0.001 0.000 0.303 155 G C -2.199 172.489 174.900 -0.353 0.000 1.341 155 G CA -0.693 44.055 45.100 -0.587 0.000 0.784 155 G HN 0.626 nan 8.290 nan 0.000 0.497 156 Q N -0.593 119.012 119.800 -0.326 0.000 2.297 156 Q HA 0.699 5.039 4.340 -0.001 0.000 0.268 156 Q C -0.195 175.731 176.000 -0.122 0.000 1.045 156 Q CA -0.892 54.806 55.803 -0.175 0.000 0.861 156 Q CB 2.058 30.721 28.738 -0.124 0.000 1.344 156 Q HN 0.871 nan 8.270 nan 0.000 0.452 157 A N 1.813 124.603 122.820 -0.050 0.000 2.366 157 A HA 0.314 4.633 4.320 -0.001 0.000 0.272 157 A C 0.856 178.452 177.584 0.020 0.000 1.135 157 A CA -0.352 51.669 52.037 -0.026 0.000 0.804 157 A CB 0.014 19.014 19.000 -0.001 0.000 1.064 157 A HN 0.806 nan 8.150 nan 0.000 0.499 158 L N 1.750 122.979 121.223 0.010 0.000 2.549 158 L HA -0.110 4.229 4.340 -0.001 0.000 0.229 158 L C 2.111 179.100 176.870 0.198 0.000 1.158 158 L CA 1.189 56.077 54.840 0.081 0.000 0.842 158 L CB -0.179 41.864 42.059 -0.027 0.000 0.952 158 L HN 0.841 nan 8.230 nan 0.000 0.452 159 A N -1.629 121.249 122.820 0.096 0.000 2.431 159 A HA 0.150 4.470 4.320 -0.001 0.000 0.239 159 A C 0.925 178.533 177.584 0.040 0.000 1.230 159 A CA -0.071 51.995 52.037 0.048 0.000 0.928 159 A CB 0.216 19.222 19.000 0.010 0.000 1.006 159 A HN 0.199 nan 8.150 nan 0.000 0.520 160 S N 0.072 115.819 115.700 0.078 0.000 2.554 160 S HA 0.450 4.919 4.470 -0.001 0.000 0.278 160 S C -1.901 172.769 174.600 0.116 0.000 1.242 160 S CA -1.370 56.882 58.200 0.086 0.000 1.051 160 S CB 1.158 64.413 63.200 0.092 0.000 0.986 160 S HN 0.044 nan 8.310 nan 0.000 0.502 161 P HA 0.003 nan 4.420 nan 0.000 0.221 161 P C 1.294 178.817 177.300 0.372 0.000 1.145 161 P CA 1.001 64.195 63.100 0.156 0.000 0.795 161 P CB -0.128 31.656 31.700 0.140 0.000 0.775 162 G N -0.319 108.665 108.800 0.308 0.000 2.534 162 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.217 162 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.217 162 G C 1.422 176.517 174.900 0.326 0.000 1.128 162 G CA 0.817 46.115 45.100 0.329 0.000 0.784 162 G HN 0.411 nan 8.290 nan 0.000 0.542 163 S N -1.811 114.067 115.700 0.297 0.000 2.593 163 S HA 0.113 4.583 4.470 -0.001 0.000 0.217 163 S C 0.743 175.645 174.600 0.502 0.000 0.966 163 S CA -0.142 58.254 58.200 0.327 0.000 0.914 163 S CB -0.218 63.159 63.200 0.295 0.000 0.776 163 S HN 0.152 nan 8.310 nan 0.000 0.523 164 c N 2.552 121.443 118.600 0.484 0.000 2.357 164 c HA 0.642 5.212 4.570 -0.001 0.000 0.300 164 c C -0.362 174.101 174.090 0.621 0.000 1.074 164 c CA -1.138 55.505 56.329 0.523 0.000 1.566 164 c CB -1.279 41.437 42.510 0.344 0.000 1.791 164 c HN 0.589 nan 8.230 nan 0.000 0.415 165 L N 4.620 126.188 121.223 0.575 0.000 2.331 165 L HA 0.329 4.668 4.340 -0.001 0.000 0.278 165 L C 1.377 178.521 176.870 0.456 0.000 1.106 165 L CA 0.844 55.955 54.840 0.451 0.000 0.824 165 L CB 0.749 43.029 42.059 0.367 0.000 1.142 165 L HN 0.664 nan 8.230 nan 0.000 0.443 166 E N 2.220 122.578 120.200 0.263 0.000 2.150 166 E HA -0.074 4.275 4.350 -0.001 0.000 0.193 166 E C -0.333 176.461 176.600 0.323 0.000 0.985 166 E CA 0.936 57.468 56.400 0.221 0.000 0.814 166 E CB 0.233 29.912 29.700 -0.034 0.000 0.752 166 E HN 0.605 nan 8.360 nan 0.000 0.466 167 E N 0.478 120.834 120.200 0.260 0.000 2.191 167 E HA 0.187 4.536 4.350 -0.001 0.000 0.263 167 E C -1.240 175.419 176.600 0.097 0.000 0.881 167 E CA -0.613 55.909 56.400 0.204 0.000 0.757 167 E CB 1.400 31.157 29.700 0.094 0.000 1.147 167 E HN -0.029 nan 8.360 nan 0.000 0.414 168 F N 4.091 123.832 119.950 -0.349 0.000 2.484 168 F HA 0.208 4.735 4.527 0.000 0.000 0.360 168 F C -0.208 175.390 175.800 -0.337 0.000 1.101 168 F CA 0.061 57.672 58.000 -0.647 0.000 1.251 168 F CB 0.438 38.551 39.000 -1.477 0.000 1.132 168 F HN 0.259 nan 8.300 nan 0.000 0.570 169 R N 3.971 123.837 120.500 -1.057 0.000 2.564 169 R HA 0.153 4.492 4.340 -0.001 0.000 0.284 169 R C 0.559 176.398 176.300 -0.767 0.000 1.031 169 R CA 0.070 55.794 56.100 -0.626 0.000 0.904 169 R CB 1.572 31.737 30.300 -0.226 0.000 1.199 169 R HN 0.796 nan 8.270 nan 0.000 0.443 170 S N 0.874 116.294 115.700 -0.467 0.000 2.402 170 S HA -0.046 4.424 4.470 -0.001 0.000 0.229 170 S C 0.978 175.560 174.600 -0.030 0.000 1.021 170 S CA 0.882 58.972 58.200 -0.184 0.000 0.974 170 S CB 0.208 63.392 63.200 -0.026 0.000 0.800 170 S HN 0.628 nan 8.310 nan 0.000 0.484 171 A N 2.441 125.216 122.820 -0.074 0.000 2.802 171 A HA 0.601 4.921 4.320 -0.001 0.000 0.344 171 A C -1.747 175.858 177.584 0.035 0.000 1.215 171 A CA -1.424 50.597 52.037 -0.026 0.000 0.821 171 A CB 0.854 19.798 19.000 -0.092 0.000 1.099 171 A HN 0.351 nan 8.150 nan 0.000 0.479 172 P HA 0.107 nan 4.420 nan 0.000 0.245 172 P C -0.259 177.200 177.300 0.265 0.000 1.212 172 P CA 0.544 63.699 63.100 0.092 0.000 0.774 172 P CB -0.359 31.275 31.700 -0.110 0.000 0.999 173 F N -1.434 118.635 119.950 0.198 0.000 2.626 173 F HA 0.688 5.215 4.527 -0.001 0.000 0.311 173 F C -1.211 174.670 175.800 0.136 0.000 1.088 173 F CA -2.187 55.924 58.000 0.185 0.000 0.949 173 F CB 0.879 39.970 39.000 0.151 0.000 1.322 173 F HN -0.317 nan 8.300 nan 0.000 0.461 174 I N 1.314 121.963 120.570 0.131 0.000 2.693 174 I HA 0.423 4.593 4.170 -0.001 0.000 0.303 174 I C -1.083 175.097 176.117 0.104 0.000 1.025 174 I CA -0.681 60.476 61.300 -0.238 0.000 1.086 174 I CB 1.987 39.734 38.000 -0.421 0.000 1.268 174 I HN 0.944 nan 8.210 nan 0.000 0.440 175 E N 6.209 126.392 120.200 -0.029 0.000 2.175 175 E HA 0.438 4.788 4.350 -0.001 0.000 0.278 175 E C -1.726 174.654 176.600 -0.367 0.000 0.969 175 E CA -0.584 55.698 56.400 -0.198 0.000 0.796 175 E CB 1.282 31.007 29.700 0.041 0.000 1.104 175 E HN 0.660 nan 8.360 nan 0.000 0.395 176 c N 3.156 121.448 118.600 -0.514 0.000 2.779 176 c HA 0.600 5.169 4.570 -0.001 0.000 0.314 176 c C -0.818 172.847 174.090 -0.707 0.000 1.231 176 c CA -0.716 55.312 56.329 -0.502 0.000 1.652 176 c CB 0.867 43.322 42.510 -0.090 0.000 2.198 176 c HN 0.877 nan 8.230 nan 0.000 0.483 177 H N -0.876 118.111 119.070 -0.138 0.000 2.771 177 H HA 0.478 5.034 4.556 -0.001 0.000 0.367 177 H C 1.075 176.262 175.328 -0.235 0.000 1.172 177 H CA -0.059 55.842 56.048 -0.246 0.000 1.186 177 H CB 0.938 30.525 29.762 -0.290 0.000 1.790 177 H HN 0.761 nan 8.280 nan 0.000 0.556 178 G N 0.340 109.044 108.800 -0.161 0.000 2.462 178 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.220 178 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.220 178 G C 1.340 176.109 174.900 -0.218 0.000 1.121 178 G CA 0.774 45.718 45.100 -0.261 0.000 0.758 178 G HN 0.718 nan 8.290 nan 0.000 0.559 179 R N -0.276 120.140 120.500 -0.141 0.000 2.316 179 R HA 0.282 4.622 4.340 -0.001 0.000 0.202 179 R C 1.625 177.878 176.300 -0.080 0.000 1.029 179 R CA 0.969 57.000 56.100 -0.116 0.000 1.018 179 R CB -0.217 30.020 30.300 -0.105 0.000 0.888 179 R HN 0.439 nan 8.270 nan 0.000 0.471 180 G N 0.608 109.369 108.800 -0.066 0.000 2.184 180 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.206 180 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.206 180 G C 0.217 175.111 174.900 -0.009 0.000 0.995 180 G CA 0.118 45.192 45.100 -0.044 0.000 0.651 180 G HN 0.570 nan 8.290 nan 0.000 0.511 181 T N -1.633 112.946 114.554 0.041 0.000 2.934 181 T HA 0.696 5.046 4.350 -0.001 0.000 0.283 181 T C 0.079 174.799 174.700 0.034 0.000 1.005 181 T CA -0.144 62.003 62.100 0.078 0.000 1.041 181 T CB 2.628 71.597 68.868 0.169 0.000 1.042 181 T HN 0.786 nan 8.240 nan 0.000 0.505 182 c N 1.942 120.519 118.600 -0.038 0.000 2.994 182 c HA 0.932 5.501 4.570 -0.001 0.000 0.305 182 c C -0.310 173.683 174.090 -0.162 0.000 1.251 182 c CA -0.665 55.577 56.329 -0.145 0.000 1.478 182 c CB 1.727 44.120 42.510 -0.195 0.000 1.922 182 c HN 1.149 nan 8.230 nan 0.000 0.472 183 N N -0.651 117.947 118.700 -0.169 0.000 3.348 183 N HA 0.386 5.125 4.740 -0.001 0.000 0.233 183 N C -2.157 173.142 175.510 -0.352 0.000 1.440 183 N CA -0.568 52.304 53.050 -0.295 0.000 0.887 183 N CB 0.674 38.962 38.487 -0.331 0.000 1.410 183 N HN 0.614 nan 8.380 nan 0.000 0.502 184 Y N 0.551 120.654 120.300 -0.327 0.000 2.352 184 Y HA 0.524 5.074 4.550 -0.001 0.000 0.326 184 Y C -0.453 175.199 175.900 -0.413 0.000 1.166 184 Y CA 0.021 58.000 58.100 -0.202 0.000 1.182 184 Y CB 1.054 39.428 38.460 -0.144 0.000 1.216 184 Y HN 0.343 nan 8.280 nan 0.000 0.474 185 Y N -0.596 119.812 120.300 0.180 0.000 2.536 185 Y HA 0.480 5.029 4.550 -0.001 0.000 0.347 185 Y C 0.798 176.776 175.900 0.130 0.000 1.000 185 Y CA -0.997 57.189 58.100 0.144 0.000 1.051 185 Y CB 1.929 40.480 38.460 0.152 0.000 1.259 185 Y HN 0.675 nan 8.280 nan 0.000 0.468 186 A N 1.281 124.244 122.820 0.237 0.000 2.024 186 A HA -0.208 4.112 4.320 -0.001 0.000 0.220 186 A C 1.486 179.187 177.584 0.195 0.000 1.164 186 A CA 1.992 54.140 52.037 0.186 0.000 0.643 186 A CB -0.634 18.455 19.000 0.149 0.000 0.806 186 A HN 0.789 nan 8.150 nan 0.000 0.451 187 N N 0.121 118.902 118.700 0.135 0.000 2.314 187 N HA 0.282 5.021 4.740 -0.001 0.000 0.200 187 N C 0.149 175.590 175.510 -0.114 0.000 1.135 187 N CA 0.580 53.563 53.050 -0.112 0.000 0.835 187 N CB -0.325 38.087 38.487 -0.124 0.000 0.989 187 N HN 0.277 nan 8.380 nan 0.000 0.478 188 A N 1.068 123.990 122.820 0.171 0.000 2.437 188 A HA 0.313 4.632 4.320 -0.001 0.000 0.303 188 A C -0.841 177.006 177.584 0.439 0.000 1.324 188 A CA -0.519 51.686 52.037 0.281 0.000 0.983 188 A CB -0.456 18.614 19.000 0.116 0.000 1.142 188 A HN 0.389 nan 8.150 nan 0.000 0.541 189 Y N 1.978 122.469 120.300 0.319 0.000 2.342 189 Y HA 0.416 4.966 4.550 -0.000 0.000 0.334 189 Y C 0.808 176.893 175.900 0.309 0.000 1.067 189 Y CA -0.842 57.365 58.100 0.178 0.000 1.128 189 Y CB 2.060 40.531 38.460 0.019 0.000 1.200 189 Y HN 0.744 nan 8.280 nan 0.000 0.464 190 S N 2.877 118.770 115.700 0.321 0.000 2.454 190 S HA 0.622 5.092 4.470 -0.001 0.000 0.306 190 S C -1.192 173.437 174.600 0.050 0.000 1.100 190 S CA -0.713 57.719 58.200 0.386 0.000 1.087 190 S CB 0.712 64.180 63.200 0.447 0.000 1.019 190 S HN 0.397 nan 8.310 nan 0.000 0.480 191 F N 1.829 121.777 119.950 -0.004 0.000 2.436 191 F HA 0.686 5.213 4.527 -0.001 0.000 0.340 191 F C -0.518 175.179 175.800 -0.172 0.000 1.113 191 F CA -0.675 57.322 58.000 -0.005 0.000 1.022 191 F CB 1.201 40.174 39.000 -0.046 0.000 1.128 191 F HN 0.639 nan 8.300 nan 0.000 0.466 192 W N 3.284 124.797 121.300 0.355 0.000 2.864 192 W HA 0.657 5.317 4.660 0.000 0.000 0.343 192 W C -1.132 175.515 176.519 0.214 0.000 1.109 192 W CA -0.977 56.564 57.345 0.328 0.000 1.192 192 W CB 0.844 30.539 29.460 0.392 0.000 1.426 192 W HN 0.186 nan 8.180 nan 0.000 0.529 193 L N 2.943 124.392 121.223 0.377 0.000 2.453 193 L HA 0.387 4.727 4.340 -0.001 0.000 0.272 193 L C 0.792 177.807 176.870 0.242 0.000 1.182 193 L CA -0.234 54.730 54.840 0.208 0.000 0.858 193 L CB 0.138 42.246 42.059 0.081 0.000 1.120 193 L HN 0.652 nan 8.230 nan 0.000 0.474 194 A N 2.240 125.167 122.820 0.178 0.000 2.252 194 A HA 0.565 4.885 4.320 -0.001 0.000 0.305 194 A C 0.129 177.759 177.584 0.077 0.000 1.097 194 A CA -0.427 51.710 52.037 0.166 0.000 0.849 194 A CB 0.679 19.794 19.000 0.192 0.000 1.142 194 A HN 0.710 nan 8.150 nan 0.000 0.499 195 T N -0.094 114.455 114.554 -0.009 0.000 2.780 195 T HA 0.568 4.918 4.350 -0.001 0.000 0.294 195 T C -0.249 174.396 174.700 -0.093 0.000 0.949 195 T CA -0.291 61.757 62.100 -0.087 0.000 1.074 195 T CB 0.101 68.849 68.868 -0.201 0.000 0.910 195 T HN 0.320 nan 8.240 nan 0.000 0.501 196 I N 2.564 123.102 120.570 -0.052 0.000 2.418 196 I HA 0.357 4.526 4.170 -0.001 0.000 0.287 196 I C 0.168 176.259 176.117 -0.042 0.000 1.008 196 I CA -0.977 60.297 61.300 -0.044 0.000 1.104 196 I CB 1.680 39.659 38.000 -0.036 0.000 1.264 196 I HN 0.682 nan 8.210 nan 0.000 0.438 197 E N 5.365 125.541 120.200 -0.040 0.000 2.338 197 E HA 0.238 4.588 4.350 -0.001 0.000 0.272 197 E C 1.034 177.628 176.600 -0.011 0.000 1.029 197 E CA -0.256 56.128 56.400 -0.026 0.000 0.872 197 E CB 1.373 31.061 29.700 -0.021 0.000 1.015 197 E HN 0.381 nan 8.360 nan 0.000 0.417 198 R N 0.968 121.468 120.500 -0.000 0.000 2.159 198 R HA -0.123 4.216 4.340 -0.001 0.000 0.237 198 R C 1.909 178.232 176.300 0.039 0.000 1.131 198 R CA 1.485 57.596 56.100 0.019 0.000 0.982 198 R CB -0.075 30.239 30.300 0.023 0.000 0.868 198 R HN 0.457 nan 8.270 nan 0.000 0.453 199 S N 0.299 116.017 115.700 0.030 0.000 2.522 199 S HA -0.004 4.466 4.470 -0.001 0.000 0.227 199 S C 1.140 175.769 174.600 0.049 0.000 0.986 199 S CA 0.556 58.781 58.200 0.042 0.000 0.929 199 S CB 0.262 63.478 63.200 0.027 0.000 0.769 199 S HN 0.192 nan 8.310 nan 0.000 0.529 200 E N 0.568 120.785 120.200 0.028 0.000 2.538 200 E HA 0.321 4.670 4.350 -0.001 0.000 0.207 200 E C 1.255 177.844 176.600 -0.018 0.000 1.002 200 E CA -0.102 56.309 56.400 0.019 0.000 0.952 200 E CB -0.175 29.529 29.700 0.006 0.000 1.031 200 E HN 0.572 nan 8.360 nan 0.000 0.476 201 M N -0.341 119.238 119.600 -0.036 0.000 2.082 201 M HA -0.127 4.353 4.480 -0.001 0.000 0.258 201 M C 0.607 176.635 176.300 -0.454 0.000 1.069 201 M CA 1.714 56.877 55.300 -0.228 0.000 1.102 201 M CB -0.267 32.208 32.600 -0.208 0.000 1.336 201 M HN 0.008 nan 8.290 nan 0.000 0.404 202 F N 0.548 120.502 119.950 0.008 0.000 2.983 202 F HA 0.298 4.824 4.527 -0.001 0.000 0.307 202 F C 0.095 175.900 175.800 0.009 0.000 1.218 202 F CA -0.345 57.660 58.000 0.007 0.000 1.323 202 F CB 0.088 39.091 39.000 0.005 0.000 0.989 202 F HN -0.233 nan 8.300 nan 0.000 0.509 203 K N 0.804 121.243 120.400 0.066 0.000 2.375 203 K HA 0.286 4.606 4.320 -0.001 0.000 0.249 203 K C -0.353 176.261 176.600 0.023 0.000 0.942 203 K CA -1.000 55.320 56.287 0.055 0.000 0.806 203 K CB 2.374 34.902 32.500 0.046 0.000 1.227 203 K HN 0.062 nan 8.250 nan 0.000 0.430 204 K N 2.821 123.238 120.400 0.029 0.000 2.484 204 K HA 0.070 4.390 4.320 -0.001 0.000 0.280 204 K C -2.069 174.541 176.600 0.017 0.000 1.013 204 K CA -0.830 55.469 56.287 0.020 0.000 1.029 204 K CB 0.099 32.613 32.500 0.023 0.000 0.902 204 K HN 0.172 nan 8.250 nan 0.000 0.481 205 P HA 0.002 nan 4.420 nan 0.000 0.266 205 P C -1.128 176.189 177.300 0.028 0.000 1.195 205 P CA 0.019 63.133 63.100 0.023 0.000 0.768 205 P CB 0.663 32.377 31.700 0.023 0.000 0.838 206 T N 4.435 119.014 114.554 0.041 0.000 2.747 206 T HA 0.310 4.660 4.350 -0.001 0.000 0.301 206 T C -1.999 172.714 174.700 0.022 0.000 0.952 206 T CA -1.044 61.076 62.100 0.034 0.000 0.983 206 T CB -0.225 68.671 68.868 0.047 0.000 0.930 206 T HN 0.294 nan 8.240 nan 0.000 0.494 207 P HA 0.278 nan 4.420 nan 0.000 0.266 207 P C -0.606 176.659 177.300 -0.059 0.000 1.193 207 P CA -0.128 62.957 63.100 -0.024 0.000 0.770 207 P CB 0.517 32.207 31.700 -0.015 0.000 0.836 208 S N 0.672 116.304 115.700 -0.114 0.000 2.546 208 S HA 0.544 5.013 4.470 -0.001 0.000 0.272 208 S C -1.146 173.360 174.600 -0.158 0.000 1.140 208 S CA -0.535 57.562 58.200 -0.171 0.000 0.920 208 S CB 0.971 63.949 63.200 -0.369 0.000 1.083 208 S HN 0.313 nan 8.310 nan 0.000 0.476 209 T N 5.071 119.553 114.554 -0.118 0.000 2.786 209 T HA 0.553 4.903 4.350 -0.001 0.000 0.283 209 T C -0.828 173.814 174.700 -0.096 0.000 0.992 209 T CA -0.375 61.667 62.100 -0.095 0.000 0.954 209 T CB 0.508 69.339 68.868 -0.062 0.000 0.934 209 T HN 0.515 nan 8.240 nan 0.000 0.440 210 L N 3.332 124.494 121.223 -0.101 0.000 2.329 210 L HA 0.626 4.965 4.340 -0.001 0.000 0.279 210 L C 0.256 177.087 176.870 -0.065 0.000 1.014 210 L CA -0.983 53.803 54.840 -0.089 0.000 0.814 210 L CB 1.737 43.729 42.059 -0.112 0.000 1.257 210 L HN 0.360 nan 8.230 nan 0.000 0.424 211 K N 1.117 121.484 120.400 -0.055 0.000 2.280 211 K HA 0.727 5.046 4.320 -0.001 0.000 0.234 211 K C -0.386 176.187 176.600 -0.045 0.000 1.028 211 K CA -0.967 55.295 56.287 -0.042 0.000 0.882 211 K CB 1.750 34.229 32.500 -0.034 0.000 1.194 211 K HN 0.651 nan 8.250 nan 0.000 0.458 212 A N 0.302 123.101 122.820 -0.035 0.000 2.567 212 A HA 0.334 4.653 4.320 -0.001 0.000 0.240 212 A C 1.041 178.600 177.584 -0.042 0.000 1.053 212 A CA 1.305 53.321 52.037 -0.035 0.000 0.755 212 A CB -1.084 17.900 19.000 -0.027 0.000 0.978 212 A HN 0.916 nan 8.150 nan 0.000 0.507 213 G N 1.075 109.843 108.800 -0.053 0.000 2.159 213 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.227 213 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.227 213 G C 0.208 175.071 174.900 -0.063 0.000 0.986 213 G CA 0.663 45.732 45.100 -0.052 0.000 0.651 213 G HN 1.132 nan 8.290 nan 0.000 0.523 214 E N -0.910 119.240 120.200 -0.083 0.000 2.722 214 E HA 0.227 4.577 4.350 -0.001 0.000 0.179 214 E C 1.932 178.456 176.600 -0.127 0.000 0.918 214 E CA 0.009 56.357 56.400 -0.086 0.000 1.334 214 E CB -0.034 29.633 29.700 -0.056 0.000 1.064 214 E HN 0.316 nan 8.360 nan 0.000 0.513 215 L N 0.511 121.624 121.223 -0.184 0.000 2.056 215 L HA -0.060 4.280 4.340 -0.001 0.000 0.207 215 L C 2.283 178.877 176.870 -0.460 0.000 1.078 215 L CA 1.165 55.839 54.840 -0.277 0.000 0.749 215 L CB -0.401 41.499 42.059 -0.265 0.000 0.901 215 L HN 0.104 nan 8.230 nan 0.000 0.433 216 R N -0.108 120.069 120.500 -0.538 0.000 2.237 216 R HA -0.090 4.250 4.340 -0.001 0.000 0.219 216 R C 2.261 178.434 176.300 -0.212 0.000 1.080 216 R CA 1.519 57.303 56.100 -0.526 0.000 0.995 216 R CB -0.655 29.396 30.300 -0.416 0.000 0.875 216 R HN 0.519 nan 8.270 nan 0.000 0.462 217 T N -2.339 112.139 114.554 -0.127 0.000 2.897 217 T HA -0.194 4.155 4.350 -0.001 0.000 0.271 217 T C 1.319 176.015 174.700 -0.006 0.000 1.084 217 T CA 1.453 63.529 62.100 -0.039 0.000 1.123 217 T CB -0.201 68.669 68.868 0.004 0.000 0.865 217 T HN 0.337 nan 8.240 nan 0.000 0.496 218 H N -0.663 118.342 119.070 -0.108 0.000 2.755 218 H HA 0.515 5.071 4.556 -0.001 0.000 0.273 218 H C -0.208 175.101 175.328 -0.032 0.000 1.055 218 H CA -0.290 55.723 56.048 -0.058 0.000 1.191 218 H CB 0.644 30.377 29.762 -0.050 0.000 1.536 218 H HN 0.210 nan 8.280 nan 0.000 0.529 219 V N 1.012 120.929 119.914 0.005 0.000 2.432 219 V HA 0.137 4.256 4.120 -0.001 0.000 0.275 219 V C 0.590 176.761 176.094 0.128 0.000 1.043 219 V CA -0.648 61.690 62.300 0.064 0.000 0.925 219 V CB 1.464 33.236 31.823 -0.085 0.000 0.985 219 V HN 0.270 nan 8.190 nan 0.000 0.466 220 S N 5.504 121.317 115.700 0.189 0.000 2.560 220 S HA 0.286 4.756 4.470 -0.001 0.000 0.284 220 S C 0.146 174.866 174.600 0.200 0.000 1.327 220 S CA -0.467 57.835 58.200 0.170 0.000 1.055 220 S CB 0.189 63.504 63.200 0.192 0.000 0.868 220 S HN 0.629 nan 8.310 nan 0.000 0.506 221 R N 1.641 122.197 120.500 0.094 0.000 2.674 221 R HA 0.688 5.027 4.340 -0.001 0.000 0.266 221 R C -0.098 176.239 176.300 0.063 0.000 1.016 221 R CA -0.628 55.470 56.100 -0.004 0.000 1.062 221 R CB 0.413 30.645 30.300 -0.113 0.000 1.142 221 R HN 0.896 nan 8.270 nan 0.000 0.517 222 c N -1.373 117.231 118.600 0.006 0.000 3.291 222 c HA 0.735 5.304 4.570 -0.001 0.000 0.316 222 c C -0.945 173.088 174.090 -0.095 0.000 1.391 222 c CA -0.885 55.395 56.329 -0.081 0.000 1.394 222 c CB 1.916 44.352 42.510 -0.122 0.000 1.744 222 c HN 0.799 nan 8.230 nan 0.000 0.461 223 Q N 0.507 120.198 119.800 -0.183 0.000 2.315 223 Q HA 0.693 5.032 4.340 -0.001 0.000 0.273 223 Q C -1.886 173.937 176.000 -0.295 0.000 1.053 223 Q CA -0.423 55.274 55.803 -0.176 0.000 0.817 223 Q CB 2.438 31.097 28.738 -0.132 0.000 1.326 223 Q HN 0.792 nan 8.270 nan 0.000 0.423 224 V N 3.079 122.725 119.914 -0.447 0.000 2.427 224 V HA 0.521 4.641 4.120 -0.001 0.000 0.286 224 V C -0.441 175.432 176.094 -0.368 0.000 1.034 224 V CA -0.382 61.572 62.300 -0.576 0.000 0.893 224 V CB 1.113 32.175 31.823 -1.268 0.000 0.982 224 V HN 0.883 nan 8.190 nan 0.000 0.452 225 c N 5.467 123.945 118.600 -0.205 0.000 2.707 225 c HA 0.771 5.341 4.570 -0.001 0.000 0.313 225 c C -0.075 174.129 174.090 0.190 0.000 1.209 225 c CA -0.884 55.448 56.329 0.004 0.000 1.635 225 c CB 1.504 44.046 42.510 0.052 0.000 2.206 225 c HN 0.932 nan 8.230 nan 0.000 0.485 226 M N 1.943 121.655 119.600 0.187 0.000 2.464 226 M HA 0.514 4.993 4.480 -0.001 0.000 0.308 226 M C -0.117 176.042 176.300 -0.234 0.000 1.127 226 M CA -0.349 54.957 55.300 0.010 0.000 0.913 226 M CB 1.477 34.025 32.600 -0.087 0.000 1.689 226 M HN 0.885 nan 8.290 nan 0.000 0.445 227 R N 0.000 119.987 120.500 -0.855 0.000 2.786 227 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 227 R CA 0.000 55.331 56.100 -1.281 0.000 0.921 227 R CB 0.000 29.315 30.300 -1.642 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535