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 1gmu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLYLTQRLEI PAAATASVTL PIDVRVKSRV KVTLNDGRDA GLLLPRGLLL DATA SEQUENCE RGGDVLSNEE GTEFVQVIAA DEEVSVVRCD DPFMLAKACY ALGNRHVPLQ DATA SEQUENCE IMPGELRYHH DHVLDDMLRQ FGLTVTFGQL PFEPEAGA 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 0.000 175.944 176.300 -0.594 0.000 1.140 1 M CA 0.000 55.083 55.300 -0.361 0.000 0.988 1 M CB 0.000 32.356 32.600 -0.407 0.000 1.302 2 L N 4.514 125.493 121.223 -0.406 0.000 2.453 2 L HA 0.347 4.686 4.340 -0.001 0.000 0.272 2 L C -1.904 174.687 176.870 -0.464 0.000 1.182 2 L CA 0.920 55.565 54.840 -0.325 0.000 0.858 2 L CB 0.310 42.265 42.059 -0.174 0.000 1.120 2 L HN 0.564 nan 8.230 nan 0.000 0.474 3 Y N 5.304 125.587 120.300 -0.029 0.000 2.350 3 Y HA 0.512 5.061 4.550 -0.001 0.000 0.338 3 Y C -0.499 175.383 175.900 -0.029 0.000 0.961 3 Y CA -0.845 57.241 58.100 -0.024 0.000 1.100 3 Y CB 1.522 39.971 38.460 -0.020 0.000 1.179 3 Y HN 0.403 nan 8.280 nan 0.000 0.454 4 L N 3.607 124.909 121.223 0.133 0.000 2.262 4 L HA 0.333 4.672 4.340 -0.001 0.000 0.288 4 L C 0.702 177.615 176.870 0.072 0.000 1.035 4 L CA -0.293 54.587 54.840 0.067 0.000 0.820 4 L CB 1.309 43.392 42.059 0.040 0.000 1.204 4 L HN 0.804 nan 8.230 nan 0.000 0.424 5 T N -1.077 113.508 114.554 0.052 0.000 3.054 5 T HA 0.188 4.537 4.350 -0.001 0.000 0.255 5 T C 0.217 174.934 174.700 0.027 0.000 1.035 5 T CA -0.247 61.874 62.100 0.034 0.000 0.941 5 T CB 0.174 69.054 68.868 0.020 0.000 1.026 5 T HN 0.659 nan 8.240 nan 0.000 0.533 6 Q N -0.223 119.598 119.800 0.034 0.000 2.472 6 Q HA 0.466 4.806 4.340 -0.001 0.000 0.281 6 Q C -1.553 174.474 176.000 0.046 0.000 0.997 6 Q CA -1.266 54.558 55.803 0.036 0.000 0.828 6 Q CB 1.641 30.401 28.738 0.037 0.000 1.443 6 Q HN 0.189 nan 8.270 nan 0.000 0.390 7 R N 1.789 122.313 120.500 0.041 0.000 2.338 7 R HA 0.440 4.780 4.340 -0.001 0.000 0.317 7 R C -1.166 175.162 176.300 0.047 0.000 0.968 7 R CA -0.594 55.533 56.100 0.044 0.000 0.849 7 R CB 0.757 31.075 30.300 0.030 0.000 1.128 7 R HN 0.585 nan 8.270 nan 0.000 0.448 8 L N 3.693 124.953 121.223 0.061 0.000 2.416 8 L HA 0.083 4.423 4.340 -0.001 0.000 0.272 8 L C 1.679 178.564 176.870 0.025 0.000 1.161 8 L CA 0.606 55.478 54.840 0.052 0.000 0.845 8 L CB 0.939 43.036 42.059 0.064 0.000 1.119 8 L HN 0.781 nan 8.230 nan 0.000 0.464 9 E N 2.840 123.050 120.200 0.017 0.000 2.107 9 E HA -0.018 4.332 4.350 -0.001 0.000 0.191 9 E C 0.124 176.722 176.600 -0.004 0.000 0.982 9 E CA 0.713 57.116 56.400 0.006 0.000 0.809 9 E CB 0.272 29.975 29.700 0.005 0.000 0.756 9 E HN 0.558 nan 8.360 nan 0.000 0.459 10 I N 2.861 123.424 120.570 -0.010 0.000 2.359 10 I HA 0.272 4.442 4.170 -0.001 0.000 0.284 10 I C -2.290 173.797 176.117 -0.050 0.000 1.018 10 I CA -2.353 58.929 61.300 -0.029 0.000 1.173 10 I CB 1.534 39.514 38.000 -0.033 0.000 1.326 10 I HN -0.062 nan 8.210 nan 0.000 0.462 11 P HA 0.133 nan 4.420 nan 0.000 0.266 11 P C -0.632 176.570 177.300 -0.164 0.000 1.195 11 P CA -0.045 63.008 63.100 -0.078 0.000 0.768 11 P CB 0.752 32.422 31.700 -0.051 0.000 0.838 12 A N 2.437 125.087 122.820 -0.284 0.000 2.354 12 A HA 0.721 5.041 4.320 -0.001 0.000 0.321 12 A C -0.292 177.071 177.584 -0.368 0.000 1.125 12 A CA -0.683 51.039 52.037 -0.524 0.000 0.799 12 A CB 1.001 19.195 19.000 -1.345 0.000 1.293 12 A HN 0.554 nan 8.150 nan 0.000 0.452 13 A N 0.751 123.395 122.820 -0.293 0.000 2.545 13 A HA 0.482 4.801 4.320 -0.001 0.000 0.253 13 A C 0.864 178.439 177.584 -0.015 0.000 1.074 13 A CA 0.465 52.433 52.037 -0.115 0.000 0.760 13 A CB -0.780 18.177 19.000 -0.071 0.000 1.005 13 A HN 2.173 nan 8.150 nan 0.000 0.506 14 A N 2.933 125.774 122.820 0.035 0.000 2.511 14 A HA 0.442 4.761 4.320 -0.001 0.000 0.242 14 A C 1.376 179.030 177.584 0.115 0.000 1.069 14 A CA 0.516 52.616 52.037 0.106 0.000 0.763 14 A CB -0.097 18.942 19.000 0.065 0.000 1.001 14 A HN 1.567 nan 8.150 nan 0.000 0.498 15 T N -1.206 113.436 114.554 0.147 0.000 3.023 15 T HA 0.587 4.937 4.350 -0.001 0.000 0.253 15 T C 0.406 175.138 174.700 0.053 0.000 1.038 15 T CA 0.676 62.833 62.100 0.096 0.000 0.962 15 T CB -0.078 68.847 68.868 0.095 0.000 1.018 15 T HN 1.907 nan 8.240 nan 0.000 0.521 16 A N 0.945 123.798 122.820 0.054 0.000 2.540 16 A HA 0.791 5.110 4.320 -0.001 0.000 0.291 16 A C -0.965 176.639 177.584 0.034 0.000 1.083 16 A CA -0.440 51.615 52.037 0.030 0.000 0.650 16 A CB 0.915 19.923 19.000 0.012 0.000 1.292 16 A HN 0.887 nan 8.150 nan 0.000 0.435 17 S N -1.168 114.545 115.700 0.022 0.000 2.618 17 S HA 0.828 5.297 4.470 -0.001 0.000 0.277 17 S C -1.502 173.107 174.600 0.016 0.000 1.138 17 S CA -0.384 57.830 58.200 0.022 0.000 0.844 17 S CB 1.380 64.592 63.200 0.020 0.000 1.127 17 S HN 2.210 nan 8.310 nan 0.000 0.474 18 V N 1.290 121.214 119.914 0.017 0.000 2.668 18 V HA 0.674 4.793 4.120 -0.001 0.000 0.304 18 V C -1.176 174.929 176.094 0.018 0.000 1.071 18 V CA -0.087 62.222 62.300 0.015 0.000 0.894 18 V CB 2.038 33.870 31.823 0.014 0.000 1.008 18 V HN 1.127 nan 8.190 nan 0.000 0.425 19 T N 8.600 123.164 114.554 0.017 0.000 2.756 19 T HA 0.688 5.038 4.350 -0.001 0.000 0.290 19 T C -0.529 174.186 174.700 0.026 0.000 0.985 19 T CA -0.121 61.991 62.100 0.020 0.000 0.955 19 T CB 0.478 69.357 68.868 0.018 0.000 0.930 19 T HN 0.523 nan 8.240 nan 0.000 0.451 20 L N 5.426 126.668 121.223 0.031 0.000 2.371 20 L HA 0.622 4.961 4.340 -0.001 0.000 0.262 20 L C -2.324 174.578 176.870 0.054 0.000 1.006 20 L CA -2.677 52.186 54.840 0.039 0.000 0.818 20 L CB 2.689 44.768 42.059 0.034 0.000 1.354 20 L HN 0.332 nan 8.230 nan 0.000 0.415 21 P HA 0.153 nan 4.420 nan 0.000 0.278 21 P C 0.723 178.090 177.300 0.112 0.000 1.266 21 P CA -0.458 62.708 63.100 0.110 0.000 0.807 21 P CB 1.612 33.383 31.700 0.119 0.000 1.094 22 I N 1.309 121.976 120.570 0.160 0.000 2.335 22 I HA -0.253 3.917 4.170 -0.001 0.000 0.251 22 I C 1.856 178.039 176.117 0.111 0.000 1.129 22 I CA 1.773 63.142 61.300 0.116 0.000 1.402 22 I CB -0.947 37.125 38.000 0.119 0.000 1.069 22 I HN 0.398 nan 8.210 nan 0.000 0.424 23 D N -0.415 120.070 120.400 0.142 0.000 2.178 23 D HA -0.193 4.446 4.640 -0.001 0.000 0.201 23 D C 2.084 178.422 176.300 0.064 0.000 0.980 23 D CA 1.556 55.616 54.000 0.100 0.000 0.842 23 D CB -0.706 40.145 40.800 0.086 0.000 0.948 23 D HN 0.400 nan 8.370 nan 0.000 0.472 24 V N 0.732 120.681 119.914 0.059 0.000 2.725 24 V HA 0.001 4.120 4.120 -0.001 0.000 0.247 24 V C 2.206 178.322 176.094 0.036 0.000 1.058 24 V CA 0.532 62.858 62.300 0.043 0.000 1.080 24 V CB -0.406 31.442 31.823 0.041 0.000 0.713 24 V HN 0.009 nan 8.190 nan 0.000 0.465 25 R N 0.251 120.773 120.500 0.037 0.000 2.357 25 R HA -0.010 4.329 4.340 -0.001 0.000 0.202 25 R C 1.592 177.901 176.300 0.016 0.000 1.047 25 R CA 1.381 57.495 56.100 0.024 0.000 1.034 25 R CB -0.147 30.163 30.300 0.017 0.000 0.875 25 R HN 0.663 nan 8.270 nan 0.000 0.473 26 V N -2.707 117.220 119.914 0.021 0.000 3.528 26 V HA 0.224 4.343 4.120 -0.001 0.000 0.294 26 V C 0.166 176.270 176.094 0.016 0.000 1.404 26 V CA -0.226 62.083 62.300 0.015 0.000 1.065 26 V CB -0.119 31.714 31.823 0.017 0.000 0.904 26 V HN -0.052 nan 8.190 nan 0.000 0.435 27 K N 1.568 121.980 120.400 0.021 0.000 2.156 27 K HA 0.452 4.772 4.320 -0.001 0.000 0.271 27 K C 1.116 177.727 176.600 0.019 0.000 0.995 27 K CA 0.511 56.810 56.287 0.020 0.000 0.890 27 K CB 1.792 34.306 32.500 0.024 0.000 1.073 27 K HN 0.377 nan 8.250 nan 0.000 0.454 28 S N 2.832 118.541 115.700 0.016 0.000 2.446 28 S HA -0.059 4.410 4.470 -0.001 0.000 0.225 28 S C 0.498 175.109 174.600 0.019 0.000 1.016 28 S CA -0.079 58.130 58.200 0.015 0.000 0.943 28 S CB -0.162 63.044 63.200 0.009 0.000 0.786 28 S HN 0.684 nan 8.310 nan 0.000 0.508 29 R N -0.024 120.488 120.500 0.020 0.000 2.483 29 R HA 0.836 5.175 4.340 -0.001 0.000 0.303 29 R C -1.568 174.751 176.300 0.031 0.000 0.987 29 R CA -0.741 55.375 56.100 0.026 0.000 0.881 29 R CB 1.860 32.170 30.300 0.017 0.000 1.177 29 R HN 0.112 nan 8.270 nan 0.000 0.451 30 V N 1.709 121.648 119.914 0.041 0.000 3.108 30 V HA 0.332 4.452 4.120 -0.001 0.000 0.287 30 V C -1.496 174.625 176.094 0.045 0.000 1.436 30 V CA -0.954 61.369 62.300 0.039 0.000 1.001 30 V CB 2.496 34.338 31.823 0.031 0.000 1.141 30 V HN 0.864 nan 8.190 nan 0.000 0.443 31 K N 3.850 124.274 120.400 0.039 0.000 2.234 31 K HA 0.756 5.075 4.320 -0.001 0.000 0.282 31 K C -0.632 175.979 176.600 0.019 0.000 1.039 31 K CA -0.197 56.108 56.287 0.031 0.000 0.928 31 K CB 1.531 34.047 32.500 0.027 0.000 1.039 31 K HN 0.970 nan 8.250 nan 0.000 0.470 32 V N -0.098 119.822 119.914 0.010 0.000 3.158 32 V HA 0.639 4.758 4.120 -0.001 0.000 0.311 32 V C -0.825 175.266 176.094 -0.006 0.000 1.181 32 V CA -0.752 61.552 62.300 0.006 0.000 1.054 32 V CB 1.965 33.794 31.823 0.011 0.000 1.085 32 V HN 0.715 nan 8.190 nan 0.000 0.446 33 T N 2.806 117.358 114.554 -0.003 0.000 2.809 33 T HA 0.626 4.976 4.350 -0.001 0.000 0.284 33 T C -0.213 174.484 174.700 -0.006 0.000 0.992 33 T CA -0.355 61.740 62.100 -0.009 0.000 0.957 33 T CB 1.042 69.906 68.868 -0.006 0.000 0.942 33 T HN 0.695 nan 8.240 nan 0.000 0.439 34 L N 2.870 124.086 121.223 -0.012 0.000 2.472 34 L HA 0.280 4.619 4.340 -0.001 0.000 0.260 34 L C 1.713 178.581 176.870 -0.003 0.000 1.209 34 L CA -0.307 54.528 54.840 -0.007 0.000 0.817 34 L CB 0.244 42.295 42.059 -0.013 0.000 1.106 34 L HN 0.725 nan 8.230 nan 0.000 0.479 35 N N 0.214 118.915 118.700 0.001 0.000 2.453 35 N HA -0.165 4.575 4.740 -0.001 0.000 0.183 35 N C 0.571 176.081 175.510 -0.000 0.000 1.041 35 N CA 0.890 53.941 53.050 0.003 0.000 0.900 35 N CB 0.020 38.510 38.487 0.006 0.000 0.961 35 N HN 0.697 nan 8.380 nan 0.000 0.443 36 D N -1.192 119.206 120.400 -0.003 0.000 2.340 36 D HA 0.143 4.782 4.640 -0.001 0.000 0.220 36 D C 1.266 177.561 176.300 -0.009 0.000 1.039 36 D CA 0.326 54.323 54.000 -0.005 0.000 0.866 36 D CB 0.068 40.865 40.800 -0.006 0.000 0.913 36 D HN 0.146 nan 8.370 nan 0.000 0.523 37 G N 0.037 108.831 108.800 -0.010 0.000 2.213 37 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.236 37 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.236 37 G C 0.355 175.243 174.900 -0.020 0.000 0.991 37 G CA -0.194 44.898 45.100 -0.012 0.000 0.629 37 G HN 0.430 nan 8.290 nan 0.000 0.517 38 R N 1.172 121.657 120.500 -0.025 0.000 2.594 38 R HA 0.453 4.793 4.340 -0.001 0.000 0.272 38 R C -0.506 175.767 176.300 -0.045 0.000 1.074 38 R CA -0.148 55.929 56.100 -0.038 0.000 1.105 38 R CB 0.325 30.597 30.300 -0.046 0.000 1.008 38 R HN 0.289 nan 8.270 nan 0.000 0.472 39 D N 0.269 120.634 120.400 -0.058 0.000 2.313 39 D HA 0.463 5.103 4.640 -0.001 0.000 0.247 39 D C -0.667 175.574 176.300 -0.099 0.000 1.094 39 D CA 0.275 54.235 54.000 -0.066 0.000 0.925 39 D CB 1.316 42.075 40.800 -0.068 0.000 1.188 39 D HN 0.577 nan 8.370 nan 0.000 0.430 40 A N 0.447 123.213 122.820 -0.091 0.000 2.547 40 A HA 0.718 5.038 4.320 -0.001 0.000 0.297 40 A C -0.402 177.141 177.584 -0.069 0.000 1.056 40 A CA -0.735 51.233 52.037 -0.116 0.000 0.688 40 A CB 1.704 20.663 19.000 -0.068 0.000 1.282 40 A HN 0.521 nan 8.150 nan 0.000 0.400 41 G N 1.101 109.861 108.800 -0.068 0.000 2.370 41 G HA2 0.557 4.516 3.960 -0.001 0.000 0.317 41 G HA3 0.557 4.516 3.960 -0.001 0.000 0.317 41 G C -0.554 174.456 174.900 0.182 0.000 1.162 41 G CA -0.484 44.693 45.100 0.129 0.000 0.922 41 G HN 0.669 nan 8.290 nan 0.000 0.454 42 L N 2.678 123.969 121.223 0.113 0.000 2.281 42 L HA 0.318 4.657 4.340 -0.001 0.000 0.285 42 L C -0.516 176.403 176.870 0.082 0.000 1.074 42 L CA -0.640 54.252 54.840 0.086 0.000 0.817 42 L CB 1.191 43.281 42.059 0.053 0.000 1.168 42 L HN 0.259 nan 8.230 nan 0.000 0.434 43 L N 5.607 126.873 121.223 0.071 0.000 2.556 43 L HA 0.369 4.709 4.340 -0.001 0.000 0.243 43 L C -0.295 176.585 176.870 0.017 0.000 1.331 43 L CA 0.181 55.037 54.840 0.026 0.000 0.927 43 L CB 0.560 42.609 42.059 -0.016 0.000 1.219 43 L HN 0.392 nan 8.230 nan 0.000 0.490 44 L N 1.629 122.864 121.223 0.020 0.000 2.358 44 L HA 0.676 5.015 4.340 -0.001 0.000 0.268 44 L C -1.809 175.066 176.870 0.008 0.000 1.032 44 L CA -1.615 53.235 54.840 0.016 0.000 0.805 44 L CB 0.732 42.803 42.059 0.020 0.000 1.253 44 L HN 0.188 nan 8.230 nan 0.000 0.452 45 P HA 0.168 nan 4.420 nan 0.000 0.272 45 P C -0.499 176.803 177.300 0.003 0.000 1.230 45 P CA -0.575 62.527 63.100 0.003 0.000 0.788 45 P CB 0.617 32.319 31.700 0.003 0.000 0.949 46 R N 0.185 120.685 120.500 0.001 0.000 2.679 46 R HA 0.332 4.671 4.340 -0.001 0.000 0.269 46 R C 1.372 177.672 176.300 0.000 0.000 1.076 46 R CA 0.447 56.548 56.100 0.001 0.000 1.160 46 R CB -1.035 29.265 30.300 -0.001 0.000 1.054 46 R HN 0.913 nan 8.270 nan 0.000 0.507 47 G N 0.488 109.287 108.800 -0.000 0.000 2.143 47 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.248 47 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.248 47 G C -0.052 174.846 174.900 -0.003 0.000 0.991 47 G CA 0.110 45.209 45.100 -0.002 0.000 0.689 47 G HN 0.364 nan 8.290 nan 0.000 0.522 48 L N -0.167 121.056 121.223 -0.000 0.000 2.360 48 L HA 0.698 5.037 4.340 -0.001 0.000 0.271 48 L C 0.143 177.012 176.870 -0.003 0.000 1.057 48 L CA -1.200 53.639 54.840 -0.001 0.000 0.803 48 L CB 1.578 43.639 42.059 0.004 0.000 1.207 48 L HN 0.027 nan 8.230 nan 0.000 0.445 49 L N 4.179 125.398 121.223 -0.008 0.000 2.353 49 L HA 0.422 4.761 4.340 -0.001 0.000 0.270 49 L C -0.446 176.417 176.870 -0.012 0.000 1.003 49 L CA -0.370 54.462 54.840 -0.014 0.000 0.862 49 L CB 1.294 43.337 42.059 -0.025 0.000 1.221 49 L HN 0.494 nan 8.230 nan 0.000 0.430 50 L N 5.265 126.485 121.223 -0.005 0.000 2.361 50 L HA 0.307 4.647 4.340 -0.001 0.000 0.278 50 L C 0.519 177.382 176.870 -0.011 0.000 1.113 50 L CA -0.225 54.614 54.840 -0.002 0.000 0.849 50 L CB 0.287 42.351 42.059 0.008 0.000 1.155 50 L HN 0.443 nan 8.230 nan 0.000 0.452 51 R N 2.074 122.566 120.500 -0.013 0.000 2.598 51 R HA 0.406 4.746 4.340 -0.001 0.000 0.279 51 R C 0.131 176.424 176.300 -0.011 0.000 0.984 51 R CA -0.745 55.343 56.100 -0.022 0.000 0.999 51 R CB 1.536 31.820 30.300 -0.026 0.000 1.114 51 R HN 0.711 nan 8.270 nan 0.000 0.493 52 G N -0.511 108.280 108.800 -0.014 0.000 2.353 52 G HA2 0.306 4.265 3.960 -0.001 0.000 0.239 52 G HA3 0.306 4.265 3.960 -0.001 0.000 0.239 52 G C 0.882 175.779 174.900 -0.004 0.000 1.295 52 G CA 0.674 45.771 45.100 -0.005 0.000 0.884 52 G HN 0.708 nan 8.290 nan 0.000 0.537 53 G N 1.989 110.790 108.800 0.002 0.000 2.232 53 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.226 53 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.226 53 G C 0.262 175.165 174.900 0.006 0.000 0.996 53 G CA 0.266 45.367 45.100 0.002 0.000 0.626 53 G HN 0.784 nan 8.290 nan 0.000 0.509 54 D N 0.343 120.748 120.400 0.008 0.000 2.382 54 D HA 0.465 5.105 4.640 -0.001 0.000 0.240 54 D C 0.382 176.699 176.300 0.028 0.000 1.146 54 D CA 0.319 54.328 54.000 0.014 0.000 0.897 54 D CB 1.729 42.537 40.800 0.014 0.000 1.197 54 D HN 0.233 nan 8.370 nan 0.000 0.432 55 V N 2.847 122.785 119.914 0.039 0.000 2.487 55 V HA 0.336 4.456 4.120 -0.001 0.000 0.298 55 V C 0.170 176.321 176.094 0.096 0.000 1.028 55 V CA -0.731 61.612 62.300 0.071 0.000 0.860 55 V CB 1.362 33.227 31.823 0.070 0.000 0.991 55 V HN 0.287 nan 8.190 nan 0.000 0.427 56 L N 4.387 125.670 121.223 0.100 0.000 2.344 56 L HA 0.893 5.233 4.340 -0.001 0.000 0.272 56 L C 0.401 177.333 176.870 0.103 0.000 1.035 56 L CA -0.095 54.797 54.840 0.087 0.000 0.807 56 L CB 1.969 44.060 42.059 0.054 0.000 1.237 56 L HN 0.865 nan 8.230 nan 0.000 0.442 57 S N 0.256 115.997 115.700 0.069 0.000 2.873 57 S HA 0.692 5.162 4.470 -0.001 0.000 0.303 57 S C -1.268 173.320 174.600 -0.019 0.000 1.222 57 S CA -0.835 57.356 58.200 -0.014 0.000 0.923 57 S CB 2.041 65.263 63.200 0.036 0.000 1.286 57 S HN 0.782 nan 8.310 nan 0.000 0.571 58 N N -0.801 117.864 118.700 -0.060 0.000 3.204 58 N HA 0.438 5.177 4.740 -0.001 0.000 0.285 58 N C 0.340 175.838 175.510 -0.021 0.000 1.536 58 N CA -0.497 52.540 53.050 -0.021 0.000 0.832 58 N CB 0.145 38.626 38.487 -0.011 0.000 1.645 58 N HN 0.597 nan 8.380 nan 0.000 0.586 59 E N -0.011 120.186 120.200 -0.005 0.000 2.086 59 E HA -0.270 4.080 4.350 -0.001 0.000 0.200 59 E C 1.126 177.722 176.600 -0.007 0.000 1.012 59 E CA 2.178 58.578 56.400 0.001 0.000 0.812 59 E CB -0.179 29.522 29.700 0.003 0.000 0.743 59 E HN 0.685 nan 8.360 nan 0.000 0.453 60 E N -0.300 119.885 120.200 -0.025 0.000 2.409 60 E HA -0.078 4.271 4.350 -0.001 0.000 0.198 60 E C 1.088 177.659 176.600 -0.048 0.000 1.024 60 E CA 0.827 57.208 56.400 -0.030 0.000 0.861 60 E CB -0.659 29.018 29.700 -0.038 0.000 0.788 60 E HN 0.319 nan 8.360 nan 0.000 0.521 61 G N 2.019 110.768 108.800 -0.085 0.000 2.393 61 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.299 61 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.299 61 G C 0.704 175.468 174.900 -0.227 0.000 0.990 61 G CA 1.150 46.180 45.100 -0.117 0.000 1.118 61 G HN 0.548 nan 8.290 nan 0.000 0.513 62 T N -4.011 110.308 114.554 -0.392 0.000 2.954 62 T HA 0.422 4.771 4.350 -0.001 0.000 0.252 62 T C 0.531 174.938 174.700 -0.489 0.000 0.983 62 T CA 0.740 62.662 62.100 -0.296 0.000 0.941 62 T CB 0.866 69.656 68.868 -0.131 0.000 1.141 62 T HN 0.390 nan 8.240 nan 0.000 0.500 63 E N 0.452 120.247 120.200 -0.676 0.000 2.171 63 E HA 0.597 4.947 4.350 -0.001 0.000 0.271 63 E C -1.845 174.281 176.600 -0.789 0.000 0.916 63 E CA -0.924 55.168 56.400 -0.514 0.000 0.774 63 E CB 0.964 30.509 29.700 -0.258 0.000 1.128 63 E HN 0.377 nan 8.360 nan 0.000 0.403 64 F N 3.644 123.596 119.950 0.003 0.000 2.496 64 F HA 0.377 4.904 4.527 -0.000 0.000 0.341 64 F C -0.777 175.024 175.800 0.002 0.000 1.134 64 F CA -1.079 56.924 58.000 0.004 0.000 0.968 64 F CB 1.578 40.580 39.000 0.003 0.000 1.205 64 F HN 0.130 nan 8.300 nan 0.000 0.436 65 V N 3.499 123.490 119.914 0.129 0.000 2.350 65 V HA 0.260 4.379 4.120 -0.001 0.000 0.276 65 V C -0.060 176.080 176.094 0.076 0.000 1.028 65 V CA -0.743 61.602 62.300 0.077 0.000 0.860 65 V CB 1.359 33.202 31.823 0.034 0.000 0.990 65 V HN 0.731 nan 8.190 nan 0.000 0.453 66 Q N 3.799 123.637 119.800 0.063 0.000 2.288 66 Q HA 0.409 4.748 4.340 -0.001 0.000 0.258 66 Q C -0.903 175.117 176.000 0.032 0.000 0.957 66 Q CA -0.367 55.463 55.803 0.046 0.000 0.919 66 Q CB 1.538 30.297 28.738 0.036 0.000 1.185 66 Q HN 0.609 nan 8.270 nan 0.000 0.408 67 V N 5.799 125.730 119.914 0.028 0.000 2.498 67 V HA 0.292 4.412 4.120 -0.001 0.000 0.279 67 V C 0.110 176.214 176.094 0.016 0.000 1.048 67 V CA -0.319 61.994 62.300 0.022 0.000 0.967 67 V CB 1.154 32.989 31.823 0.020 0.000 0.988 67 V HN 0.692 nan 8.190 nan 0.000 0.473 68 I N 3.264 123.843 120.570 0.016 0.000 2.608 68 I HA 0.533 4.702 4.170 -0.001 0.000 0.295 68 I C 0.376 176.503 176.117 0.017 0.000 1.049 68 I CA -0.748 60.560 61.300 0.014 0.000 1.063 68 I CB 1.829 39.837 38.000 0.013 0.000 1.248 68 I HN 0.664 nan 8.210 nan 0.000 0.424 69 A N 4.680 127.509 122.820 0.015 0.000 2.404 69 A HA 0.648 4.967 4.320 -0.001 0.000 0.273 69 A C 0.518 178.122 177.584 0.033 0.000 1.144 69 A CA -0.219 51.832 52.037 0.024 0.000 0.806 69 A CB 0.093 19.103 19.000 0.017 0.000 1.080 69 A HN 0.873 nan 8.150 nan 0.000 0.509 70 A N 3.040 125.887 122.820 0.045 0.000 2.366 70 A HA 0.461 4.781 4.320 -0.001 0.000 0.249 70 A C -0.001 177.612 177.584 0.049 0.000 1.084 70 A CA -0.482 51.581 52.037 0.044 0.000 0.794 70 A CB 0.092 19.121 19.000 0.048 0.000 1.034 70 A HN 0.789 nan 8.150 nan 0.000 0.491 71 D N 1.321 121.738 120.400 0.030 0.000 2.390 71 D HA 0.341 4.981 4.640 -0.001 0.000 0.249 71 D C 0.054 176.369 176.300 0.026 0.000 1.144 71 D CA 0.729 54.736 54.000 0.013 0.000 0.880 71 D CB 0.734 41.529 40.800 -0.008 0.000 1.182 71 D HN 0.533 nan 8.370 nan 0.000 0.451 72 E N 0.822 121.030 120.200 0.014 0.000 2.392 72 E HA 0.231 4.581 4.350 -0.001 0.000 0.269 72 E C -0.670 175.899 176.600 -0.050 0.000 0.924 72 E CA -0.840 55.584 56.400 0.039 0.000 0.784 72 E CB 1.686 31.467 29.700 0.136 0.000 1.292 72 E HN 0.259 nan 8.360 nan 0.000 0.447 73 E N 1.498 121.711 120.200 0.022 0.000 2.159 73 E HA 0.172 4.522 4.350 -0.001 0.000 0.272 73 E C -0.418 176.154 176.600 -0.046 0.000 1.138 73 E CA -0.239 56.178 56.400 0.028 0.000 0.915 73 E CB 0.495 30.367 29.700 0.286 0.000 1.028 73 E HN 0.210 nan 8.360 nan 0.000 0.423 74 V N -0.100 119.590 119.914 -0.373 0.000 2.914 74 V HA 0.557 4.676 4.120 -0.001 0.000 0.314 74 V C -0.065 175.807 176.094 -0.371 0.000 1.084 74 V CA -1.043 61.038 62.300 -0.365 0.000 0.963 74 V CB 2.215 33.757 31.823 -0.468 0.000 1.025 74 V HN 0.391 nan 8.190 nan 0.000 0.432 75 S N 1.757 117.224 115.700 -0.389 0.000 2.562 75 S HA 0.731 5.200 4.470 -0.001 0.000 0.275 75 S C -0.308 174.004 174.600 -0.480 0.000 1.281 75 S CA -0.462 57.512 58.200 -0.375 0.000 1.045 75 S CB 1.404 64.174 63.200 -0.718 0.000 0.962 75 S HN 0.801 nan 8.310 nan 0.000 0.503 76 V N 3.378 123.138 119.914 -0.257 0.000 2.540 76 V HA 0.455 4.574 4.120 -0.001 0.000 0.302 76 V C -0.657 175.387 176.094 -0.084 0.000 1.035 76 V CA -0.666 61.528 62.300 -0.176 0.000 0.873 76 V CB 1.846 33.586 31.823 -0.138 0.000 0.992 76 V HN 0.656 nan 8.190 nan 0.000 0.428 77 V N 5.604 125.493 119.914 -0.043 0.000 2.305 77 V HA 0.456 4.575 4.120 -0.001 0.000 0.275 77 V C 0.065 176.166 176.094 0.011 0.000 1.020 77 V CA -0.654 61.652 62.300 0.009 0.000 0.811 77 V CB 1.053 32.909 31.823 0.055 0.000 1.031 77 V HN 0.786 nan 8.190 nan 0.000 0.439 78 R N 2.797 123.302 120.500 0.008 0.000 2.207 78 R HA 0.657 4.997 4.340 -0.001 0.000 0.334 78 R C -0.752 175.560 176.300 0.020 0.000 1.013 78 R CA -0.223 55.884 56.100 0.011 0.000 0.858 78 R CB 1.549 31.852 30.300 0.005 0.000 1.094 78 R HN 0.666 nan 8.270 nan 0.000 0.457 79 C N 3.370 122.685 119.300 0.025 0.000 2.608 79 C HA 0.230 4.689 4.460 -0.001 0.000 0.325 79 C C 0.506 175.517 174.990 0.035 0.000 1.147 79 C CA -0.721 58.316 59.018 0.031 0.000 1.359 79 C CB 1.205 28.965 27.740 0.033 0.000 1.912 79 C HN 0.966 nan 8.230 nan 0.000 0.466 80 D N 1.791 122.213 120.400 0.037 0.000 2.340 80 D HA 0.064 4.704 4.640 -0.001 0.000 0.220 80 D C 0.079 176.410 176.300 0.051 0.000 1.039 80 D CA 0.449 54.472 54.000 0.038 0.000 0.866 80 D CB -0.100 40.720 40.800 0.033 0.000 0.913 80 D HN 0.581 nan 8.370 nan 0.000 0.523 81 D N 1.249 121.685 120.400 0.061 0.000 2.473 81 D HA 0.125 4.764 4.640 -0.001 0.000 0.226 81 D C -1.500 174.860 176.300 0.101 0.000 1.089 81 D CA -2.252 51.801 54.000 0.088 0.000 0.883 81 D CB 1.815 42.671 40.800 0.093 0.000 1.029 81 D HN -0.084 nan 8.370 nan 0.000 0.517 82 P HA -0.136 nan 4.420 nan 0.000 0.220 82 P C 1.677 179.087 177.300 0.183 0.000 1.148 82 P CA 0.538 63.707 63.100 0.115 0.000 0.803 82 P CB 0.084 31.840 31.700 0.094 0.000 0.782 83 F N 0.502 120.472 119.950 0.033 0.000 2.102 83 F HA -0.147 4.380 4.527 -0.001 0.000 0.298 83 F C 2.421 178.256 175.800 0.058 0.000 1.105 83 F CA 1.176 59.199 58.000 0.038 0.000 1.239 83 F CB -0.356 38.664 39.000 0.034 0.000 0.991 83 F HN -0.285 nan 8.300 nan 0.000 0.474 84 M N 0.279 119.860 119.600 -0.032 0.000 2.117 84 M HA -0.229 4.250 4.480 -0.001 0.000 0.262 84 M C 2.148 178.413 176.300 -0.058 0.000 1.065 84 M CA 1.484 56.713 55.300 -0.117 0.000 1.114 84 M CB -0.495 32.098 32.600 -0.012 0.000 1.361 84 M HN 0.264 nan 8.290 nan 0.000 0.408 85 L N -0.326 120.899 121.223 0.004 0.000 2.083 85 L HA -0.167 4.173 4.340 -0.001 0.000 0.209 85 L C 2.829 179.704 176.870 0.009 0.000 1.083 85 L CA 1.118 55.961 54.840 0.005 0.000 0.752 85 L CB -0.852 41.227 42.059 0.034 0.000 0.899 85 L HN 0.308 nan 8.230 nan 0.000 0.433 86 A N 0.195 123.042 122.820 0.044 0.000 1.902 86 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 86 A C 2.305 179.920 177.584 0.053 0.000 1.181 86 A CA 1.606 53.685 52.037 0.071 0.000 0.623 86 A CB -0.319 18.763 19.000 0.137 0.000 0.818 86 A HN 0.310 nan 8.150 nan 0.000 0.443 87 K N -0.363 120.031 120.400 -0.011 0.000 2.097 87 K HA -0.038 4.281 4.320 -0.001 0.000 0.206 87 K C 2.273 178.869 176.600 -0.006 0.000 1.049 87 K CA 1.020 57.322 56.287 0.024 0.000 0.933 87 K CB -0.290 32.195 32.500 -0.026 0.000 0.717 87 K HN 0.451 nan 8.250 nan 0.000 0.442 88 A N 1.007 123.739 122.820 -0.147 0.000 1.898 88 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 88 A C 2.392 179.887 177.584 -0.148 0.000 1.181 88 A CA 1.304 53.163 52.037 -0.297 0.000 0.620 88 A CB -0.908 17.933 19.000 -0.266 0.000 0.819 88 A HN 0.388 nan 8.150 nan 0.000 0.442 89 C N -2.200 117.075 119.300 -0.040 0.000 2.429 89 C HA -0.108 4.352 4.460 -0.001 0.000 0.277 89 C C 2.489 177.497 174.990 0.031 0.000 1.262 89 C CA 1.091 60.110 59.018 0.002 0.000 1.733 89 C CB -1.524 26.242 27.740 0.044 0.000 2.010 89 C HN 0.729 nan 8.230 nan 0.000 0.483 90 Y N 2.168 122.443 120.300 -0.043 0.000 2.145 90 Y HA -0.096 4.453 4.550 -0.001 0.000 0.286 90 Y C 2.450 178.322 175.900 -0.045 0.000 1.145 90 Y CA 1.483 59.569 58.100 -0.024 0.000 1.148 90 Y CB -0.724 37.738 38.460 0.004 0.000 0.981 90 Y HN 0.228 nan 8.280 nan 0.000 0.507 91 A N 0.214 122.974 122.820 -0.101 0.000 1.902 91 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 91 A C 2.292 179.732 177.584 -0.240 0.000 1.181 91 A CA 1.889 53.809 52.037 -0.194 0.000 0.623 91 A CB -1.139 17.776 19.000 -0.141 0.000 0.818 91 A HN 0.545 nan 8.150 nan 0.000 0.443 92 L N -0.835 120.259 121.223 -0.215 0.000 2.156 92 L HA -0.060 4.280 4.340 -0.001 0.000 0.208 92 L C 2.792 179.568 176.870 -0.157 0.000 1.095 92 L CA 0.859 55.574 54.840 -0.209 0.000 0.770 92 L CB -0.677 41.252 42.059 -0.216 0.000 0.914 92 L HN 0.486 nan 8.230 nan 0.000 0.439 93 G N -0.319 108.393 108.800 -0.146 0.000 2.418 93 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 93 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 93 G C 1.427 176.216 174.900 -0.185 0.000 1.158 93 G CA 0.460 45.500 45.100 -0.100 0.000 0.771 93 G HN 0.273 nan 8.290 nan 0.000 0.545 94 N N 0.576 119.067 118.700 -0.347 0.000 2.223 94 N HA -0.050 4.689 4.740 -0.001 0.000 0.185 94 N C 2.065 177.331 175.510 -0.406 0.000 1.016 94 N CA 0.560 53.364 53.050 -0.411 0.000 0.863 94 N CB -0.112 38.099 38.487 -0.461 0.000 0.983 94 N HN 0.311 nan 8.380 nan 0.000 0.429 95 R N -0.238 120.092 120.500 -0.284 0.000 2.320 95 R HA 0.068 4.408 4.340 -0.001 0.000 0.211 95 R C -0.276 175.963 176.300 -0.102 0.000 0.931 95 R CA -0.095 55.879 56.100 -0.210 0.000 1.071 95 R CB 0.029 30.235 30.300 -0.157 0.000 1.025 95 R HN 0.193 nan 8.270 nan 0.000 0.495 96 H N -1.229 117.792 119.070 -0.081 0.000 2.791 96 H HA -0.123 4.432 4.556 -0.001 0.000 0.302 96 H C -0.753 174.556 175.328 -0.030 0.000 1.198 96 H CA 0.299 56.318 56.048 -0.048 0.000 1.145 96 H CB -2.164 27.579 29.762 -0.031 0.000 1.385 96 H HN -0.048 nan 8.280 nan 0.000 0.409 97 V N 1.587 121.533 119.914 0.053 0.000 2.432 97 V HA 0.167 4.286 4.120 -0.001 0.000 0.271 97 V C -1.473 174.667 176.094 0.077 0.000 1.046 97 V CA -1.211 61.105 62.300 0.027 0.000 0.945 97 V CB 1.282 33.038 31.823 -0.112 0.000 0.992 97 V HN 0.080 nan 8.190 nan 0.000 0.471 98 P HA 0.215 nan 4.420 nan 0.000 0.263 98 P C -0.867 176.593 177.300 0.266 0.000 1.195 98 P CA 0.032 63.236 63.100 0.173 0.000 0.762 98 P CB 0.489 32.334 31.700 0.242 0.000 0.799 99 L N 2.920 124.239 121.223 0.160 0.000 2.431 99 L HA 0.430 4.769 4.340 -0.001 0.000 0.266 99 L C -0.791 176.146 176.870 0.112 0.000 0.978 99 L CA -0.599 54.367 54.840 0.209 0.000 0.822 99 L CB 2.306 44.436 42.059 0.119 0.000 1.310 99 L HN 0.243 nan 8.230 nan 0.000 0.409 100 Q N 4.407 124.324 119.800 0.193 0.000 2.290 100 Q HA 0.641 4.981 4.340 -0.001 0.000 0.259 100 Q C -1.567 174.482 176.000 0.081 0.000 0.941 100 Q CA -0.419 55.425 55.803 0.069 0.000 0.912 100 Q CB 1.178 29.975 28.738 0.099 0.000 1.244 100 Q HN 0.713 nan 8.270 nan 0.000 0.441 101 I N 5.104 125.696 120.570 0.038 0.000 2.362 101 I HA 0.395 4.564 4.170 -0.001 0.000 0.289 101 I C -0.442 175.690 176.117 0.025 0.000 0.994 101 I CA -0.496 60.827 61.300 0.039 0.000 1.158 101 I CB 1.431 39.451 38.000 0.033 0.000 1.315 101 I HN 0.626 nan 8.210 nan 0.000 0.451 102 M N 6.585 126.201 119.600 0.028 0.000 2.690 102 M HA 0.506 4.985 4.480 -0.001 0.000 0.302 102 M C -2.662 173.651 176.300 0.022 0.000 1.234 102 M CA -1.808 53.503 55.300 0.019 0.000 0.853 102 M CB 1.989 34.599 32.600 0.016 0.000 1.748 102 M HN 0.151 nan 8.290 nan 0.000 0.469 103 P HA 0.178 nan 4.420 nan 0.000 0.270 103 P C 0.541 177.854 177.300 0.021 0.000 1.242 103 P CA 0.835 63.947 63.100 0.021 0.000 0.768 103 P CB 0.249 31.959 31.700 0.016 0.000 0.820 104 G N 2.025 110.841 108.800 0.026 0.000 2.162 104 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.260 104 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.260 104 G C -0.005 174.908 174.900 0.022 0.000 0.976 104 G CA 0.105 45.220 45.100 0.026 0.000 0.655 104 G HN 0.612 nan 8.290 nan 0.000 0.533 105 E N -0.730 119.484 120.200 0.023 0.000 2.354 105 E HA 0.621 4.970 4.350 -0.001 0.000 0.283 105 E C -0.787 175.832 176.600 0.032 0.000 0.938 105 E CA -0.891 55.521 56.400 0.020 0.000 0.777 105 E CB 1.296 31.002 29.700 0.009 0.000 1.222 105 E HN 0.229 nan 8.360 nan 0.000 0.423 106 L N 3.033 124.280 121.223 0.040 0.000 2.341 106 L HA 0.717 5.056 4.340 -0.001 0.000 0.267 106 L C -0.270 176.634 176.870 0.057 0.000 1.009 106 L CA -0.959 53.927 54.840 0.077 0.000 0.819 106 L CB 2.148 44.276 42.059 0.116 0.000 1.323 106 L HN 0.449 nan 8.230 nan 0.000 0.425 107 R N 1.599 122.165 120.500 0.110 0.000 2.604 107 R HA 0.648 4.987 4.340 -0.001 0.000 0.281 107 R C -1.844 174.547 176.300 0.152 0.000 1.020 107 R CA -0.826 55.283 56.100 0.014 0.000 0.899 107 R CB 2.589 32.927 30.300 0.063 0.000 1.205 107 R HN 0.585 nan 8.270 nan 0.000 0.450 108 Y N -2.279 117.928 120.300 -0.155 0.000 2.638 108 Y HA 0.399 4.948 4.550 -0.001 0.000 0.335 108 Y C -0.628 174.970 175.900 -0.503 0.000 1.155 108 Y CA -1.503 56.418 58.100 -0.299 0.000 1.046 108 Y CB 0.693 39.128 38.460 -0.042 0.000 1.303 108 Y HN 0.384 nan 8.280 nan 0.000 0.460 109 H N 2.365 121.241 119.070 -0.322 0.000 3.070 109 H HA -0.030 4.525 4.556 -0.001 0.000 0.313 109 H C 0.299 175.643 175.328 0.027 0.000 0.997 109 H CA 0.918 56.830 56.048 -0.226 0.000 1.438 109 H CB 0.195 29.909 29.762 -0.080 0.000 1.455 109 H HN 0.807 nan 8.280 nan 0.000 0.575 110 H N 3.527 122.632 119.070 0.058 0.000 3.192 110 H HA -0.129 4.427 4.556 -0.001 0.000 0.295 110 H C -0.340 175.097 175.328 0.182 0.000 0.943 110 H CA 0.655 56.770 56.048 0.112 0.000 1.416 110 H CB 0.365 30.277 29.762 0.250 0.000 1.434 110 H HN 0.606 nan 8.280 nan 0.000 0.565 111 D N 4.042 124.335 120.400 -0.179 0.000 2.616 111 D HA -0.013 4.626 4.640 -0.001 0.000 0.238 111 D C 0.607 176.824 176.300 -0.138 0.000 1.354 111 D CA -0.539 53.385 54.000 -0.127 0.000 0.970 111 D CB 0.719 41.564 40.800 0.075 0.000 1.369 111 D HN 0.774 nan 8.370 nan 0.000 0.585 112 H N 3.036 121.931 119.070 -0.290 0.000 2.289 112 H HA -0.160 4.395 4.556 -0.001 0.000 0.296 112 H C 1.763 177.070 175.328 -0.035 0.000 1.091 112 H CA 2.681 58.647 56.048 -0.137 0.000 1.274 112 H CB 0.013 29.720 29.762 -0.092 0.000 1.364 112 H HN 0.238 nan 8.280 nan 0.000 0.490 113 V N 0.197 120.033 119.914 -0.130 0.000 2.407 113 V HA -0.183 3.936 4.120 -0.001 0.000 0.248 113 V C 2.463 178.486 176.094 -0.119 0.000 1.055 113 V CA 1.888 64.091 62.300 -0.163 0.000 1.049 113 V CB -0.536 31.252 31.823 -0.058 0.000 0.662 113 V HN 0.490 nan 8.190 nan 0.000 0.455 114 L N -0.206 120.975 121.223 -0.069 0.000 2.046 114 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 114 L C 2.485 179.352 176.870 -0.005 0.000 1.077 114 L CA 1.977 56.773 54.840 -0.073 0.000 0.747 114 L CB -0.867 41.114 42.059 -0.129 0.000 0.896 114 L HN 0.357 nan 8.230 nan 0.000 0.432 115 D N 0.172 120.611 120.400 0.066 0.000 2.104 115 D HA -0.212 4.427 4.640 -0.001 0.000 0.194 115 D C 1.723 178.029 176.300 0.010 0.000 0.994 115 D CA 1.425 55.482 54.000 0.096 0.000 0.830 115 D CB -0.305 40.554 40.800 0.099 0.000 0.959 115 D HN 0.341 nan 8.370 nan 0.000 0.452 116 D N 0.177 120.523 120.400 -0.089 0.000 2.178 116 D HA -0.103 4.536 4.640 -0.001 0.000 0.202 116 D C 2.052 178.350 176.300 -0.003 0.000 0.974 116 D CA 0.276 54.231 54.000 -0.074 0.000 0.841 116 D CB -0.177 40.521 40.800 -0.170 0.000 0.953 116 D HN 0.212 nan 8.370 nan 0.000 0.478 117 M N 0.344 119.941 119.600 -0.006 0.000 2.117 117 M HA -0.133 4.346 4.480 -0.001 0.000 0.262 117 M C 1.967 178.349 176.300 0.136 0.000 1.065 117 M CA 1.140 56.477 55.300 0.062 0.000 1.114 117 M CB 0.004 32.610 32.600 0.010 0.000 1.361 117 M HN -0.021 nan 8.290 nan 0.000 0.408 118 L N -0.646 120.582 121.223 0.008 0.000 2.156 118 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 118 L C 2.395 179.331 176.870 0.110 0.000 1.095 118 L CA 0.876 55.680 54.840 -0.060 0.000 0.770 118 L CB -0.560 41.448 42.059 -0.085 0.000 0.914 118 L HN 0.290 nan 8.230 nan 0.000 0.439 119 R N -0.254 120.307 120.500 0.101 0.000 2.237 119 R HA -0.135 4.204 4.340 -0.001 0.000 0.219 119 R C 2.173 178.549 176.300 0.127 0.000 1.080 119 R CA 0.782 56.941 56.100 0.098 0.000 0.995 119 R CB -0.103 30.234 30.300 0.062 0.000 0.875 119 R HN 0.500 nan 8.270 nan 0.000 0.462 120 Q N -0.754 119.156 119.800 0.183 0.000 2.230 120 Q HA -0.077 4.262 4.340 -0.001 0.000 0.202 120 Q C 1.093 177.162 176.000 0.116 0.000 0.963 120 Q CA 0.981 56.861 55.803 0.128 0.000 0.866 120 Q CB 0.125 28.924 28.738 0.103 0.000 0.931 120 Q HN 0.289 nan 8.270 nan 0.000 0.452 121 F N -0.553 119.382 119.950 -0.024 0.000 2.661 121 F HA 0.113 4.640 4.527 -0.001 0.000 0.298 121 F C 1.579 177.361 175.800 -0.030 0.000 1.137 121 F CA 1.057 59.035 58.000 -0.037 0.000 1.454 121 F CB 0.192 39.162 39.000 -0.050 0.000 1.103 121 F HN 0.164 nan 8.300 nan 0.000 0.577 122 G N 0.245 109.142 108.800 0.163 0.000 2.148 122 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.203 122 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.203 122 G C 0.007 174.959 174.900 0.085 0.000 0.993 122 G CA -0.400 44.755 45.100 0.092 0.000 0.661 122 G HN 0.211 nan 8.290 nan 0.000 0.518 123 L N 1.322 122.604 121.223 0.098 0.000 2.357 123 L HA 0.580 4.919 4.340 -0.001 0.000 0.273 123 L C 0.615 177.519 176.870 0.057 0.000 1.080 123 L CA -0.534 54.344 54.840 0.064 0.000 0.803 123 L CB 1.511 43.595 42.059 0.042 0.000 1.174 123 L HN 0.093 nan 8.230 nan 0.000 0.443 124 T N 2.372 116.954 114.554 0.046 0.000 2.744 124 T HA 0.442 4.791 4.350 -0.001 0.000 0.291 124 T C -0.247 174.479 174.700 0.043 0.000 0.957 124 T CA -0.373 61.753 62.100 0.044 0.000 1.002 124 T CB 1.124 70.014 68.868 0.036 0.000 0.919 124 T HN 0.194 nan 8.240 nan 0.000 0.468 125 V N 4.444 124.389 119.914 0.053 0.000 2.448 125 V HA 0.662 4.782 4.120 -0.001 0.000 0.295 125 V C 0.565 176.696 176.094 0.062 0.000 1.025 125 V CA -0.850 61.483 62.300 0.055 0.000 0.859 125 V CB 1.681 33.553 31.823 0.082 0.000 0.988 125 V HN 1.101 nan 8.190 nan 0.000 0.431 126 T N 1.242 115.821 114.554 0.042 0.000 2.762 126 T HA 0.823 5.173 4.350 -0.001 0.000 0.272 126 T C -0.939 173.813 174.700 0.086 0.000 0.982 126 T CA -0.667 61.471 62.100 0.064 0.000 1.013 126 T CB 2.076 70.965 68.868 0.034 0.000 1.309 126 T HN 0.440 nan 8.240 nan 0.000 0.572 127 F N -0.609 119.286 119.950 -0.091 0.000 2.588 127 F HA 0.769 5.296 4.527 -0.001 0.000 0.314 127 F C -0.279 175.441 175.800 -0.133 0.000 1.069 127 F CA -0.138 57.767 58.000 -0.159 0.000 0.931 127 F CB 1.868 40.710 39.000 -0.264 0.000 1.260 127 F HN 1.091 nan 8.300 nan 0.000 0.465 128 G N 2.900 110.923 108.800 -1.296 0.000 2.646 128 G HA2 0.387 4.346 3.960 -0.001 0.000 0.291 128 G HA3 0.387 4.346 3.960 -0.001 0.000 0.291 128 G C -2.292 172.014 174.900 -0.991 0.000 1.445 128 G CA -0.817 43.769 45.100 -0.856 0.000 0.814 128 G HN 0.454 nan 8.290 nan 0.000 0.495 129 Q N 0.875 120.389 119.800 -0.477 0.000 2.465 129 Q HA 0.522 4.862 4.340 -0.001 0.000 0.237 129 Q C -0.563 175.327 176.000 -0.184 0.000 1.051 129 Q CA -0.018 55.622 55.803 -0.272 0.000 0.874 129 Q CB 1.409 30.091 28.738 -0.094 0.000 1.207 129 Q HN 0.430 nan 8.270 nan 0.000 0.508 130 L N 2.942 124.058 121.223 -0.179 0.000 2.359 130 L HA 0.596 4.936 4.340 -0.001 0.000 0.256 130 L C -2.365 174.489 176.870 -0.028 0.000 1.026 130 L CA -2.426 52.354 54.840 -0.099 0.000 0.828 130 L CB 2.658 44.645 42.059 -0.119 0.000 1.406 130 L HN 0.264 nan 8.230 nan 0.000 0.413 131 P HA 0.032 nan 4.420 nan 0.000 0.268 131 P C -1.253 176.128 177.300 0.135 0.000 1.205 131 P CA 0.129 63.264 63.100 0.057 0.000 0.771 131 P CB 0.584 32.302 31.700 0.029 0.000 0.858 132 F N 2.866 122.784 119.950 -0.052 0.000 2.460 132 F HA 0.322 4.849 4.527 -0.001 0.000 0.341 132 F C -0.262 175.503 175.800 -0.058 0.000 1.130 132 F CA -0.900 57.052 58.000 -0.079 0.000 0.962 132 F CB 1.317 40.242 39.000 -0.125 0.000 1.171 132 F HN 0.151 nan 8.300 nan 0.000 0.436 133 E N 8.179 128.175 120.200 -0.340 0.000 2.795 133 E HA 0.243 4.592 4.350 -0.001 0.000 0.226 133 E C -2.698 173.620 176.600 -0.471 0.000 1.088 133 E CA -1.792 54.385 56.400 -0.372 0.000 0.812 133 E CB 1.176 30.781 29.700 -0.157 0.000 1.328 133 E HN 0.363 nan 8.360 nan 0.000 0.410 134 P HA 0.021 nan 4.420 nan 0.000 0.272 134 P C 0.119 177.273 177.300 -0.242 0.000 1.230 134 P CA -0.272 62.516 63.100 -0.520 0.000 0.788 134 P CB 1.140 32.466 31.700 -0.622 0.000 0.949 135 E N 0.777 120.899 120.200 -0.130 0.000 2.437 135 E HA 0.025 4.374 4.350 -0.001 0.000 0.263 135 E C 1.518 178.073 176.600 -0.075 0.000 1.030 135 E CA 0.104 56.458 56.400 -0.076 0.000 0.934 135 E CB 0.149 29.828 29.700 -0.034 0.000 0.943 135 E HN 0.469 nan 8.360 nan 0.000 0.444 136 A N 3.286 126.071 122.820 -0.058 0.000 1.940 136 A HA -0.160 4.160 4.320 -0.001 0.000 0.219 136 A C 2.026 179.587 177.584 -0.040 0.000 1.176 136 A CA 1.997 54.005 52.037 -0.049 0.000 0.631 136 A CB -0.811 18.167 19.000 -0.036 0.000 0.814 136 A HN 0.665 nan 8.150 nan 0.000 0.446 137 G N -0.874 107.908 108.800 -0.029 0.000 2.535 137 G HA2 0.267 4.226 3.960 -0.001 0.000 0.218 137 G HA3 0.267 4.226 3.960 -0.001 0.000 0.218 137 G C 0.762 175.644 174.900 -0.029 0.000 1.122 137 G CA 0.943 46.030 45.100 -0.022 0.000 0.769 137 G HN 0.855 nan 8.290 nan 0.000 0.549 138 A N 0.000 122.799 122.820 -0.035 0.000 2.254 138 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 138 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 138 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486