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_D 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 0.000 176.080 176.300 -0.367 0.000 1.140 1 M CA 0.000 55.167 55.300 -0.221 0.000 0.988 1 M CB 0.000 32.417 32.600 -0.305 0.000 1.302 2 L N 1.491 122.496 121.223 -0.362 0.000 2.371 2 L HA 0.568 4.908 4.340 0.000 0.000 0.272 2 L C -1.868 174.707 176.870 -0.491 0.000 1.124 2 L CA 0.370 55.047 54.840 -0.273 0.000 0.816 2 L CB 0.700 42.683 42.059 -0.127 0.000 1.129 2 L HN 0.562 nan 8.230 nan 0.000 0.448 3 Y N 5.349 125.662 120.300 0.022 0.000 2.326 3 Y HA 0.472 5.022 4.550 0.000 0.000 0.331 3 Y C -0.581 175.336 175.900 0.027 0.000 0.962 3 Y CA -0.683 57.429 58.100 0.021 0.000 1.167 3 Y CB 1.383 39.854 38.460 0.017 0.000 1.148 3 Y HN 0.389 nan 8.280 nan 0.000 0.463 4 L N 3.859 125.166 121.223 0.140 0.000 2.261 4 L HA 0.293 4.633 4.340 0.000 0.000 0.289 4 L C 0.874 177.802 176.870 0.097 0.000 1.059 4 L CA -0.153 54.746 54.840 0.099 0.000 0.816 4 L CB 0.981 43.076 42.059 0.060 0.000 1.191 4 L HN 0.805 nan 8.230 nan 0.000 0.431 5 T N -1.086 113.519 114.554 0.085 0.000 3.044 5 T HA 0.165 4.515 4.350 0.000 0.000 0.260 5 T C 0.257 174.979 174.700 0.036 0.000 1.019 5 T CA -0.261 61.875 62.100 0.060 0.000 0.921 5 T CB 0.227 69.129 68.868 0.057 0.000 1.053 5 T HN 0.648 nan 8.240 nan 0.000 0.533 6 Q N -0.073 119.744 119.800 0.029 0.000 2.482 6 Q HA 0.538 4.878 4.340 0.000 0.000 0.286 6 Q C -1.415 174.573 176.000 -0.020 0.000 1.007 6 Q CA -1.319 54.487 55.803 0.005 0.000 0.801 6 Q CB 1.874 30.616 28.738 0.007 0.000 1.455 6 Q HN 0.192 nan 8.270 nan 0.000 0.398 7 R N 2.066 122.544 120.500 -0.036 0.000 2.338 7 R HA 0.506 4.847 4.340 0.000 0.000 0.317 7 R C -0.906 175.341 176.300 -0.088 0.000 0.968 7 R CA -0.529 55.534 56.100 -0.062 0.000 0.849 7 R CB 0.983 31.256 30.300 -0.045 0.000 1.128 7 R HN 0.732 nan 8.270 nan 0.000 0.448 8 L N 4.064 125.199 121.223 -0.148 0.000 2.439 8 L HA 0.106 4.447 4.340 0.000 0.000 0.269 8 L C 1.230 178.033 176.870 -0.112 0.000 1.179 8 L CA 0.058 54.796 54.840 -0.169 0.000 0.828 8 L CB 0.998 42.871 42.059 -0.310 0.000 1.106 8 L HN 0.796 nan 8.230 nan 0.000 0.467 9 E N 1.677 121.826 120.200 -0.085 0.000 2.112 9 E HA -0.010 4.340 4.350 0.000 0.000 0.190 9 E C -0.357 176.208 176.600 -0.058 0.000 0.979 9 E CA 0.816 57.181 56.400 -0.057 0.000 0.814 9 E CB 0.181 29.858 29.700 -0.039 0.000 0.762 9 E HN 0.382 nan 8.360 nan 0.000 0.460 10 I N 2.048 122.577 120.570 -0.068 0.000 2.441 10 I HA 0.178 4.348 4.170 0.000 0.000 0.295 10 I C -2.213 173.857 176.117 -0.079 0.000 0.994 10 I CA -2.880 58.386 61.300 -0.056 0.000 1.144 10 I CB 1.079 39.058 38.000 -0.036 0.000 1.314 10 I HN -0.160 nan 8.210 nan 0.000 0.445 11 P HA 0.300 nan 4.420 nan 0.000 0.268 11 P C -1.082 176.186 177.300 -0.053 0.000 1.205 11 P CA -0.212 62.849 63.100 -0.064 0.000 0.771 11 P CB 1.000 32.679 31.700 -0.036 0.000 0.858 12 A N 2.406 125.185 122.820 -0.068 0.000 2.454 12 A HA 0.687 5.007 4.320 0.000 0.000 0.302 12 A C -0.255 177.381 177.584 0.086 0.000 1.079 12 A CA -0.741 51.304 52.037 0.015 0.000 0.731 12 A CB 1.471 20.460 19.000 -0.018 0.000 1.299 12 A HN 0.616 nan 8.150 nan 0.000 0.413 13 A N 0.364 123.262 122.820 0.131 0.000 2.498 13 A HA 0.575 4.896 4.320 0.000 0.000 0.239 13 A C 0.454 178.145 177.584 0.180 0.000 1.068 13 A CA 0.660 52.767 52.037 0.116 0.000 0.766 13 A CB -0.157 18.894 19.000 0.085 0.000 1.003 13 A HN 2.456 nan 8.150 nan 0.000 0.497 14 A N 1.519 124.414 122.820 0.124 0.000 2.488 14 A HA 0.618 4.938 4.320 0.000 0.000 0.298 14 A C 0.379 178.005 177.584 0.070 0.000 1.044 14 A CA 0.348 52.465 52.037 0.133 0.000 0.693 14 A CB 1.274 20.365 19.000 0.152 0.000 1.272 14 A HN 1.115 nan 8.150 nan 0.000 0.402 15 T N 0.322 114.907 114.554 0.051 0.000 3.065 15 T HA 0.438 4.788 4.350 0.000 0.000 0.252 15 T C 0.694 175.410 174.700 0.026 0.000 1.099 15 T CA 1.308 63.425 62.100 0.028 0.000 1.063 15 T CB -0.390 68.485 68.868 0.012 0.000 0.948 15 T HN 1.325 nan 8.240 nan 0.000 0.506 16 A N 0.352 123.194 122.820 0.037 0.000 2.320 16 A HA 0.792 5.112 4.320 0.000 0.000 0.334 16 A C -0.120 177.485 177.584 0.034 0.000 1.147 16 A CA -0.582 51.473 52.037 0.030 0.000 0.820 16 A CB 1.475 20.493 19.000 0.031 0.000 1.218 16 A HN 0.314 nan 8.150 nan 0.000 0.482 17 S N -0.367 115.347 115.700 0.023 0.000 2.596 17 S HA 0.660 5.130 4.470 0.000 0.000 0.270 17 S C -1.924 172.684 174.600 0.013 0.000 1.155 17 S CA -0.247 57.965 58.200 0.020 0.000 0.827 17 S CB 1.644 64.854 63.200 0.017 0.000 1.130 17 S HN 1.913 nan 8.310 nan 0.000 0.467 18 V N 2.391 122.312 119.914 0.012 0.000 2.686 18 V HA 0.709 4.829 4.120 0.000 0.000 0.306 18 V C -0.978 175.124 176.094 0.012 0.000 1.065 18 V CA -0.130 62.176 62.300 0.010 0.000 0.894 18 V CB 2.034 33.862 31.823 0.009 0.000 1.004 18 V HN 0.986 nan 8.190 nan 0.000 0.424 19 T N 8.517 123.079 114.554 0.013 0.000 2.743 19 T HA 0.677 5.027 4.350 0.000 0.000 0.292 19 T C -0.536 174.178 174.700 0.023 0.000 0.972 19 T CA -0.103 62.007 62.100 0.017 0.000 0.967 19 T CB 0.398 69.275 68.868 0.016 0.000 0.926 19 T HN 0.522 nan 8.240 nan 0.000 0.459 20 L N 5.731 126.970 121.223 0.028 0.000 2.388 20 L HA 0.594 4.935 4.340 0.000 0.000 0.264 20 L C -2.313 174.589 176.870 0.053 0.000 0.998 20 L CA -2.584 52.278 54.840 0.037 0.000 0.817 20 L CB 2.829 44.907 42.059 0.030 0.000 1.338 20 L HN 0.341 nan 8.230 nan 0.000 0.414 21 P HA 0.163 nan 4.420 nan 0.000 0.278 21 P C 0.717 178.086 177.300 0.115 0.000 1.266 21 P CA -0.482 62.686 63.100 0.113 0.000 0.807 21 P CB 1.656 33.431 31.700 0.124 0.000 1.094 22 I N 1.212 121.880 120.570 0.162 0.000 2.335 22 I HA -0.247 3.923 4.170 0.000 0.000 0.251 22 I C 1.734 177.919 176.117 0.113 0.000 1.129 22 I CA 1.733 63.101 61.300 0.113 0.000 1.402 22 I CB -0.933 37.131 38.000 0.105 0.000 1.069 22 I HN 0.334 nan 8.210 nan 0.000 0.424 23 D N -0.304 120.187 120.400 0.152 0.000 2.182 23 D HA -0.202 4.439 4.640 0.000 0.000 0.201 23 D C 2.121 178.463 176.300 0.070 0.000 0.986 23 D CA 1.587 55.654 54.000 0.112 0.000 0.847 23 D CB -0.861 40.001 40.800 0.104 0.000 0.942 23 D HN 0.408 nan 8.370 nan 0.000 0.467 24 V N 0.610 120.562 119.914 0.063 0.000 2.992 24 V HA 0.017 4.137 4.120 0.000 0.000 0.250 24 V C 2.101 178.216 176.094 0.035 0.000 1.090 24 V CA 0.386 62.712 62.300 0.044 0.000 1.101 24 V CB -0.325 31.523 31.823 0.040 0.000 0.743 24 V HN -0.013 nan 8.190 nan 0.000 0.468 25 R N 0.365 120.886 120.500 0.035 0.000 2.357 25 R HA -0.020 4.320 4.340 0.000 0.000 0.202 25 R C 1.636 177.943 176.300 0.012 0.000 1.047 25 R CA 1.407 57.519 56.100 0.019 0.000 1.034 25 R CB -0.213 30.094 30.300 0.011 0.000 0.875 25 R HN 0.658 nan 8.270 nan 0.000 0.473 26 V N -2.605 117.320 119.914 0.019 0.000 3.578 26 V HA 0.222 4.342 4.120 0.000 0.000 0.290 26 V C 0.272 176.376 176.094 0.016 0.000 1.376 26 V CA -0.166 62.142 62.300 0.014 0.000 1.083 26 V CB -0.162 31.673 31.823 0.019 0.000 0.911 26 V HN -0.050 nan 8.190 nan 0.000 0.433 27 K N 1.302 121.714 120.400 0.020 0.000 2.118 27 K HA 0.483 4.803 4.320 0.000 0.000 0.267 27 K C 1.035 177.647 176.600 0.020 0.000 0.991 27 K CA 0.477 56.777 56.287 0.021 0.000 0.916 27 K CB 1.813 34.329 32.500 0.026 0.000 1.041 27 K HN 0.393 nan 8.250 nan 0.000 0.455 28 S N 2.359 118.070 115.700 0.019 0.000 2.468 28 S HA 0.077 4.547 4.470 0.000 0.000 0.226 28 S C 0.601 175.218 174.600 0.029 0.000 1.051 28 S CA -0.144 58.068 58.200 0.020 0.000 0.943 28 S CB 0.226 63.435 63.200 0.015 0.000 0.810 28 S HN 0.478 nan 8.310 nan 0.000 0.509 29 R N 0.672 121.190 120.500 0.030 0.000 2.388 29 R HA 0.767 5.107 4.340 0.000 0.000 0.314 29 R C -1.786 174.538 176.300 0.040 0.000 0.959 29 R CA -0.287 55.837 56.100 0.039 0.000 0.851 29 R CB 2.027 32.346 30.300 0.032 0.000 1.168 29 R HN 0.224 nan 8.270 nan 0.000 0.472 30 V N 2.367 122.310 119.914 0.048 0.000 3.108 30 V HA 0.232 4.353 4.120 0.000 0.000 0.287 30 V C -1.535 174.584 176.094 0.043 0.000 1.436 30 V CA -0.940 61.385 62.300 0.041 0.000 1.001 30 V CB 2.373 34.215 31.823 0.032 0.000 1.141 30 V HN 0.703 nan 8.190 nan 0.000 0.443 31 K N 4.072 124.493 120.400 0.035 0.000 2.234 31 K HA 0.758 5.078 4.320 0.000 0.000 0.282 31 K C -0.630 175.976 176.600 0.011 0.000 1.039 31 K CA -0.146 56.154 56.287 0.023 0.000 0.928 31 K CB 1.481 33.995 32.500 0.022 0.000 1.039 31 K HN 1.001 nan 8.250 nan 0.000 0.470 32 V N -0.255 119.658 119.914 -0.003 0.000 3.167 32 V HA 0.645 4.765 4.120 0.000 0.000 0.310 32 V C -0.921 175.164 176.094 -0.016 0.000 1.207 32 V CA -0.810 61.488 62.300 -0.003 0.000 1.059 32 V CB 1.988 33.812 31.823 0.002 0.000 1.079 32 V HN 0.730 nan 8.190 nan 0.000 0.446 33 T N 2.512 117.060 114.554 -0.010 0.000 2.879 33 T HA 0.632 4.982 4.350 0.000 0.000 0.290 33 T C -0.318 174.376 174.700 -0.009 0.000 0.993 33 T CA -0.401 61.690 62.100 -0.015 0.000 0.975 33 T CB 1.155 70.017 68.868 -0.010 0.000 0.981 33 T HN 0.723 nan 8.240 nan 0.000 0.439 34 L N 2.696 123.911 121.223 -0.013 0.000 2.464 34 L HA 0.270 4.610 4.340 0.000 0.000 0.264 34 L C 1.586 178.454 176.870 -0.003 0.000 1.199 34 L CA -0.759 54.077 54.840 -0.006 0.000 0.818 34 L CB 0.321 42.375 42.059 -0.008 0.000 1.102 34 L HN 0.612 nan 8.230 nan 0.000 0.473 35 N N 1.151 119.852 118.700 0.001 0.000 2.453 35 N HA -0.138 4.603 4.740 0.000 0.000 0.183 35 N C 0.960 176.470 175.510 -0.000 0.000 1.041 35 N CA 1.047 54.098 53.050 0.002 0.000 0.900 35 N CB -0.216 38.273 38.487 0.004 0.000 0.961 35 N HN 0.674 nan 8.380 nan 0.000 0.443 36 D N -1.220 119.179 120.400 -0.001 0.000 2.355 36 D HA 0.113 4.753 4.640 0.000 0.000 0.218 36 D C 1.280 177.576 176.300 -0.006 0.000 1.004 36 D CA 0.705 54.703 54.000 -0.003 0.000 0.880 36 D CB -0.107 40.691 40.800 -0.003 0.000 0.911 36 D HN 0.169 nan 8.370 nan 0.000 0.528 37 G N -0.182 108.614 108.800 -0.007 0.000 2.195 37 G HA2 -0.281 3.679 3.960 0.000 0.000 0.224 37 G HA3 -0.281 3.679 3.960 0.000 0.000 0.224 37 G C 0.203 175.094 174.900 -0.015 0.000 0.990 37 G CA -0.325 44.769 45.100 -0.010 0.000 0.639 37 G HN 0.396 nan 8.290 nan 0.000 0.514 38 R N 1.473 121.961 120.500 -0.019 0.000 2.389 38 R HA 0.439 4.779 4.340 0.000 0.000 0.295 38 R C -0.483 175.793 176.300 -0.040 0.000 1.075 38 R CA -0.403 55.679 56.100 -0.030 0.000 1.005 38 R CB 0.634 30.916 30.300 -0.032 0.000 0.987 38 R HN 0.189 nan 8.270 nan 0.000 0.452 39 D N 1.136 121.505 120.400 -0.052 0.000 2.304 39 D HA 0.403 5.043 4.640 0.000 0.000 0.247 39 D C -0.410 175.822 176.300 -0.112 0.000 1.089 39 D CA 0.304 54.264 54.000 -0.066 0.000 0.910 39 D CB 1.722 42.487 40.800 -0.059 0.000 1.199 39 D HN 0.563 nan 8.370 nan 0.000 0.426 40 A N 0.747 123.497 122.820 -0.117 0.000 2.594 40 A HA 0.736 5.056 4.320 0.000 0.000 0.291 40 A C -0.471 177.024 177.584 -0.148 0.000 1.105 40 A CA -0.637 51.292 52.037 -0.180 0.000 0.694 40 A CB 2.048 20.980 19.000 -0.113 0.000 1.291 40 A HN 0.486 nan 8.150 nan 0.000 0.410 41 G N 0.114 108.796 108.800 -0.197 0.000 2.513 41 G HA2 0.579 4.539 3.960 0.000 0.000 0.317 41 G HA3 0.579 4.539 3.960 0.000 0.000 0.317 41 G C -0.950 174.011 174.900 0.101 0.000 1.277 41 G CA -0.562 44.541 45.100 0.006 0.000 0.955 41 G HN 0.647 nan 8.290 nan 0.000 0.484 42 L N 2.149 123.428 121.223 0.092 0.000 2.265 42 L HA 0.416 4.756 4.340 0.000 0.000 0.288 42 L C -0.091 176.840 176.870 0.100 0.000 1.058 42 L CA -0.455 54.436 54.840 0.084 0.000 0.809 42 L CB 1.282 43.371 42.059 0.050 0.000 1.179 42 L HN 0.322 nan 8.230 nan 0.000 0.429 43 L N 5.133 126.417 121.223 0.102 0.000 2.839 43 L HA 0.320 4.660 4.340 0.000 0.000 0.259 43 L C -0.433 176.464 176.870 0.045 0.000 1.369 43 L CA -0.275 54.608 54.840 0.071 0.000 0.845 43 L CB 0.570 42.669 42.059 0.068 0.000 1.181 43 L HN 0.449 nan 8.230 nan 0.000 0.529 44 L N 0.482 121.727 121.223 0.037 0.000 2.439 44 L HA 0.545 4.885 4.340 0.000 0.000 0.259 44 L C -1.889 174.990 176.870 0.014 0.000 1.129 44 L CA -1.579 53.275 54.840 0.023 0.000 0.803 44 L CB 0.190 42.261 42.059 0.019 0.000 1.161 44 L HN 0.017 nan 8.230 nan 0.000 0.462 45 P HA 0.213 nan 4.420 nan 0.000 0.272 45 P C -0.388 176.914 177.300 0.004 0.000 1.223 45 P CA -0.354 62.749 63.100 0.004 0.000 0.784 45 P CB 0.551 32.252 31.700 0.001 0.000 0.923 46 R N 0.844 121.346 120.500 0.003 0.000 2.774 46 R HA 0.389 4.729 4.340 0.000 0.000 0.269 46 R C 1.109 177.410 176.300 0.000 0.000 1.068 46 R CA 0.491 56.593 56.100 0.003 0.000 1.180 46 R CB -0.402 29.900 30.300 0.002 0.000 1.077 46 R HN 0.817 nan 8.270 nan 0.000 0.513 47 G N 0.652 109.452 108.800 0.000 0.000 2.160 47 G HA2 -0.260 3.700 3.960 0.000 0.000 0.251 47 G HA3 -0.260 3.700 3.960 0.000 0.000 0.251 47 G C -0.134 174.763 174.900 -0.005 0.000 1.008 47 G CA -0.075 45.023 45.100 -0.002 0.000 0.724 47 G HN 0.316 nan 8.290 nan 0.000 0.514 48 L N -0.110 121.111 121.223 -0.004 0.000 2.331 48 L HA 0.701 5.041 4.340 0.000 0.000 0.275 48 L C 0.102 176.966 176.870 -0.009 0.000 1.022 48 L CA -1.243 53.592 54.840 -0.008 0.000 0.812 48 L CB 1.770 43.825 42.059 -0.007 0.000 1.257 48 L HN 0.061 nan 8.230 nan 0.000 0.435 49 L N 4.808 126.021 121.223 -0.016 0.000 2.318 49 L HA 0.443 4.783 4.340 0.000 0.000 0.277 49 L C -0.615 176.240 176.870 -0.025 0.000 1.008 49 L CA -0.388 54.439 54.840 -0.022 0.000 0.846 49 L CB 1.254 43.294 42.059 -0.031 0.000 1.220 49 L HN 0.530 nan 8.230 nan 0.000 0.423 50 L N 5.495 126.707 121.223 -0.019 0.000 2.361 50 L HA 0.363 4.704 4.340 0.000 0.000 0.278 50 L C 0.568 177.422 176.870 -0.027 0.000 1.113 50 L CA -0.359 54.468 54.840 -0.020 0.000 0.849 50 L CB 0.412 42.465 42.059 -0.011 0.000 1.155 50 L HN 0.474 nan 8.230 nan 0.000 0.452 51 R N 1.980 122.462 120.500 -0.031 0.000 2.536 51 R HA 0.385 4.725 4.340 0.000 0.000 0.279 51 R C 0.193 176.478 176.300 -0.026 0.000 1.001 51 R CA -0.668 55.411 56.100 -0.035 0.000 1.027 51 R CB 1.316 31.593 30.300 -0.039 0.000 1.096 51 R HN 0.728 nan 8.270 nan 0.000 0.502 52 G N -0.609 108.178 108.800 -0.022 0.000 2.340 52 G HA2 0.327 4.287 3.960 0.000 0.000 0.245 52 G HA3 0.327 4.287 3.960 0.000 0.000 0.245 52 G C 0.860 175.750 174.900 -0.016 0.000 1.294 52 G CA 0.591 45.684 45.100 -0.012 0.000 0.896 52 G HN 0.699 nan 8.290 nan 0.000 0.522 53 G N 2.064 110.856 108.800 -0.014 0.000 2.232 53 G HA2 -0.242 3.718 3.960 0.000 0.000 0.226 53 G HA3 -0.242 3.718 3.960 0.000 0.000 0.226 53 G C 0.249 175.133 174.900 -0.027 0.000 0.996 53 G CA 0.247 45.337 45.100 -0.017 0.000 0.626 53 G HN 0.774 nan 8.290 nan 0.000 0.509 54 D N 0.304 120.686 120.400 -0.030 0.000 2.382 54 D HA 0.487 5.127 4.640 0.000 0.000 0.240 54 D C 0.422 176.691 176.300 -0.052 0.000 1.146 54 D CA 0.291 54.265 54.000 -0.044 0.000 0.897 54 D CB 1.713 42.490 40.800 -0.039 0.000 1.197 54 D HN 0.248 nan 8.370 nan 0.000 0.432 55 V N 2.727 122.589 119.914 -0.087 0.000 2.487 55 V HA 0.373 4.493 4.120 0.000 0.000 0.298 55 V C 0.172 176.181 176.094 -0.142 0.000 1.028 55 V CA -0.763 61.466 62.300 -0.118 0.000 0.860 55 V CB 1.448 33.155 31.823 -0.194 0.000 0.991 55 V HN 0.296 nan 8.190 nan 0.000 0.427 56 L N 3.051 124.223 121.223 -0.084 0.000 2.334 56 L HA 0.812 5.152 4.340 0.000 0.000 0.270 56 L C 0.161 177.022 176.870 -0.014 0.000 1.018 56 L CA -0.246 54.564 54.840 -0.051 0.000 0.811 56 L CB 1.975 44.033 42.059 -0.002 0.000 1.271 56 L HN 0.698 nan 8.230 nan 0.000 0.443 57 S N 0.223 115.939 115.700 0.027 0.000 2.627 57 S HA 0.508 4.978 4.470 0.000 0.000 0.283 57 S C -0.940 173.740 174.600 0.133 0.000 1.127 57 S CA -0.879 57.416 58.200 0.158 0.000 0.863 57 S CB 1.635 64.950 63.200 0.191 0.000 1.121 57 S HN 0.760 nan 8.310 nan 0.000 0.479 58 N N 1.747 120.540 118.700 0.156 0.000 2.364 58 N HA 0.205 4.945 4.740 0.000 0.000 0.264 58 N C 0.822 176.396 175.510 0.107 0.000 1.263 58 N CA -0.325 52.798 53.050 0.122 0.000 0.959 58 N CB -0.192 38.361 38.487 0.109 0.000 1.204 58 N HN 0.712 nan 8.380 nan 0.000 0.550 59 E N -0.269 119.985 120.200 0.089 0.000 2.038 59 E HA -0.266 4.085 4.350 0.000 0.000 0.195 59 E C 1.190 177.829 176.600 0.064 0.000 1.000 59 E CA 1.974 58.414 56.400 0.066 0.000 0.803 59 E CB -0.337 29.392 29.700 0.049 0.000 0.750 59 E HN 0.829 nan 8.360 nan 0.000 0.448 60 E N -0.942 119.295 120.200 0.062 0.000 2.511 60 E HA 0.037 4.388 4.350 0.000 0.000 0.196 60 E C 0.980 177.621 176.600 0.069 0.000 1.066 60 E CA 0.497 56.928 56.400 0.052 0.000 0.871 60 E CB -0.259 29.462 29.700 0.035 0.000 0.863 60 E HN 0.303 nan 8.360 nan 0.000 0.520 61 G N 1.722 110.589 108.800 0.112 0.000 2.273 61 G HA2 -0.360 3.600 3.960 0.000 0.000 0.280 61 G HA3 -0.360 3.600 3.960 0.000 0.000 0.280 61 G C 0.775 175.727 174.900 0.087 0.000 1.047 61 G CA 0.889 46.108 45.100 0.198 0.000 0.869 61 G HN 0.517 nan 8.290 nan 0.000 0.502 62 T N -3.628 110.930 114.554 0.007 0.000 3.014 62 T HA 0.431 4.781 4.350 0.000 0.000 0.250 62 T C 0.607 175.189 174.700 -0.197 0.000 1.060 62 T CA 1.042 63.075 62.100 -0.111 0.000 1.040 62 T CB 0.746 69.581 68.868 -0.054 0.000 0.971 62 T HN 0.615 nan 8.240 nan 0.000 0.497 63 E N 0.364 120.517 120.200 -0.078 0.000 2.224 63 E HA 0.547 4.897 4.350 0.000 0.000 0.265 63 E C -1.612 175.118 176.600 0.217 0.000 0.878 63 E CA -0.974 55.402 56.400 -0.039 0.000 0.759 63 E CB 1.055 30.764 29.700 0.015 0.000 1.164 63 E HN 0.402 nan 8.360 nan 0.000 0.414 64 F N 3.109 123.060 119.950 0.003 0.000 2.492 64 F HA 0.694 5.222 4.527 0.000 0.000 0.327 64 F C -0.458 175.342 175.800 0.000 0.000 1.079 64 F CA -1.459 56.543 58.000 0.003 0.000 0.967 64 F CB 2.004 41.006 39.000 0.003 0.000 1.169 64 F HN 0.160 nan 8.300 nan 0.000 0.472 65 V N 2.425 122.446 119.914 0.180 0.000 2.569 65 V HA 0.191 4.311 4.120 0.000 0.000 0.301 65 V C -0.528 175.594 176.094 0.046 0.000 1.044 65 V CA -0.828 61.526 62.300 0.090 0.000 0.874 65 V CB 1.697 33.555 31.823 0.058 0.000 1.002 65 V HN 0.741 nan 8.190 nan 0.000 0.424 66 Q N 3.170 122.994 119.800 0.040 0.000 2.286 66 Q HA 0.516 4.856 4.340 0.000 0.000 0.257 66 Q C -1.040 174.965 176.000 0.009 0.000 0.941 66 Q CA -0.349 55.463 55.803 0.016 0.000 0.912 66 Q CB 1.704 30.454 28.738 0.020 0.000 1.192 66 Q HN 0.607 nan 8.270 nan 0.000 0.410 67 V N 5.815 125.728 119.914 -0.001 0.000 2.461 67 V HA 0.253 4.373 4.120 0.000 0.000 0.275 67 V C 0.027 176.122 176.094 0.002 0.000 1.047 67 V CA -0.446 61.854 62.300 0.001 0.000 0.955 67 V CB 1.080 32.900 31.823 -0.005 0.000 0.988 67 V HN 0.690 nan 8.190 nan 0.000 0.471 68 I N 4.052 124.626 120.570 0.007 0.000 2.378 68 I HA 0.504 4.674 4.170 0.000 0.000 0.291 68 I C 0.549 176.674 176.117 0.014 0.000 0.992 68 I CA -0.626 60.679 61.300 0.009 0.000 1.154 68 I CB 1.590 39.596 38.000 0.010 0.000 1.315 68 I HN 0.666 nan 8.210 nan 0.000 0.448 69 A N 5.543 128.371 122.820 0.014 0.000 2.404 69 A HA 0.637 4.957 4.320 0.000 0.000 0.273 69 A C 0.596 178.202 177.584 0.036 0.000 1.144 69 A CA -0.327 51.726 52.037 0.026 0.000 0.806 69 A CB 0.121 19.134 19.000 0.022 0.000 1.080 69 A HN 0.867 nan 8.150 nan 0.000 0.509 70 A N 3.188 126.036 122.820 0.048 0.000 2.425 70 A HA 0.429 4.749 4.320 0.000 0.000 0.242 70 A C 0.009 177.628 177.584 0.057 0.000 1.077 70 A CA -0.402 51.663 52.037 0.048 0.000 0.781 70 A CB 0.063 19.096 19.000 0.054 0.000 1.020 70 A HN 0.791 nan 8.150 nan 0.000 0.494 71 D N 1.478 121.899 120.400 0.035 0.000 2.390 71 D HA 0.338 4.978 4.640 0.000 0.000 0.249 71 D C 0.087 176.411 176.300 0.041 0.000 1.144 71 D CA 0.739 54.752 54.000 0.022 0.000 0.880 71 D CB 0.740 41.532 40.800 -0.012 0.000 1.182 71 D HN 0.555 nan 8.370 nan 0.000 0.451 72 E N 0.994 121.223 120.200 0.050 0.000 2.369 72 E HA 0.268 4.618 4.350 0.000 0.000 0.270 72 E C -0.846 175.771 176.600 0.029 0.000 0.909 72 E CA -0.921 55.531 56.400 0.087 0.000 0.775 72 E CB 1.320 31.142 29.700 0.204 0.000 1.270 72 E HN 0.120 nan 8.360 nan 0.000 0.445 73 E N 1.259 121.518 120.200 0.100 0.000 2.104 73 E HA 0.175 4.525 4.350 0.000 0.000 0.278 73 E C -0.521 176.211 176.600 0.220 0.000 1.127 73 E CA -0.127 56.376 56.400 0.171 0.000 0.897 73 E CB 0.491 30.429 29.700 0.396 0.000 1.043 73 E HN 0.291 nan 8.360 nan 0.000 0.410 74 V N -0.146 119.790 119.914 0.037 0.000 2.914 74 V HA 0.673 4.793 4.120 0.000 0.000 0.314 74 V C 0.056 176.132 176.094 -0.031 0.000 1.084 74 V CA -1.033 61.219 62.300 -0.080 0.000 0.963 74 V CB 2.447 34.087 31.823 -0.305 0.000 1.025 74 V HN 0.398 nan 8.190 nan 0.000 0.432 75 S N 1.622 117.163 115.700 -0.265 0.000 2.554 75 S HA 0.734 5.204 4.470 0.000 0.000 0.278 75 S C -0.327 174.027 174.600 -0.409 0.000 1.242 75 S CA -0.456 57.541 58.200 -0.339 0.000 1.051 75 S CB 1.410 64.177 63.200 -0.721 0.000 0.986 75 S HN 0.775 nan 8.310 nan 0.000 0.502 76 V N 3.528 123.326 119.914 -0.193 0.000 2.495 76 V HA 0.478 4.598 4.120 0.000 0.000 0.298 76 V C -0.613 175.456 176.094 -0.043 0.000 1.031 76 V CA -0.654 61.576 62.300 -0.116 0.000 0.871 76 V CB 1.856 33.635 31.823 -0.074 0.000 0.988 76 V HN 0.652 nan 8.190 nan 0.000 0.432 77 V N 5.582 125.498 119.914 0.003 0.000 2.305 77 V HA 0.458 4.578 4.120 0.000 0.000 0.275 77 V C 0.047 176.162 176.094 0.036 0.000 1.020 77 V CA -0.653 61.676 62.300 0.049 0.000 0.811 77 V CB 1.100 32.990 31.823 0.111 0.000 1.031 77 V HN 0.779 nan 8.190 nan 0.000 0.439 78 R N 2.772 123.287 120.500 0.025 0.000 2.229 78 R HA 0.650 4.990 4.340 0.000 0.000 0.332 78 R C -0.784 175.529 176.300 0.022 0.000 0.989 78 R CA -0.227 55.885 56.100 0.020 0.000 0.842 78 R CB 1.557 31.864 30.300 0.012 0.000 1.119 78 R HN 0.678 nan 8.270 nan 0.000 0.456 79 C N 2.818 122.130 119.300 0.020 0.000 2.535 79 C HA 0.299 4.759 4.460 0.000 0.000 0.319 79 C C 0.545 175.547 174.990 0.019 0.000 1.171 79 C CA -0.664 58.365 59.018 0.019 0.000 1.394 79 C CB 1.227 28.974 27.740 0.011 0.000 1.990 79 C HN 0.845 nan 8.230 nan 0.000 0.466 80 D N 1.456 121.869 120.400 0.022 0.000 2.349 80 D HA 0.039 4.680 4.640 0.000 0.000 0.215 80 D C 0.038 176.356 176.300 0.030 0.000 1.016 80 D CA 0.773 54.787 54.000 0.023 0.000 0.870 80 D CB 0.184 40.997 40.800 0.021 0.000 0.917 80 D HN 0.666 nan 8.370 nan 0.000 0.524 81 D N 0.923 121.344 120.400 0.035 0.000 2.467 81 D HA 0.108 4.749 4.640 0.000 0.000 0.220 81 D C -1.716 174.619 176.300 0.058 0.000 1.103 81 D CA -2.137 51.896 54.000 0.055 0.000 0.886 81 D CB 2.008 42.847 40.800 0.064 0.000 1.025 81 D HN -0.162 nan 8.370 nan 0.000 0.514 82 P HA -0.157 nan 4.420 nan 0.000 0.216 82 P C 1.444 178.809 177.300 0.109 0.000 1.154 82 P CA 0.856 63.997 63.100 0.069 0.000 0.865 82 P CB 0.001 31.740 31.700 0.065 0.000 0.789 83 F N -0.824 119.106 119.950 -0.033 0.000 2.126 83 F HA -0.258 4.269 4.527 0.000 0.000 0.299 83 F C 2.039 177.794 175.800 -0.075 0.000 1.096 83 F CA 1.167 59.139 58.000 -0.046 0.000 1.255 83 F CB -0.247 38.734 39.000 -0.033 0.000 0.997 83 F HN -0.203 nan 8.300 nan 0.000 0.479 84 M N 0.239 119.732 119.600 -0.178 0.000 2.159 84 M HA -0.181 4.299 4.480 0.000 0.000 0.263 84 M C 2.235 178.345 176.300 -0.318 0.000 1.063 84 M CA 1.428 56.525 55.300 -0.338 0.000 1.110 84 M CB -1.259 31.248 32.600 -0.155 0.000 1.374 84 M HN 0.290 nan 8.290 nan 0.000 0.411 85 L N -0.606 120.522 121.223 -0.160 0.000 2.141 85 L HA -0.130 4.210 4.340 0.000 0.000 0.209 85 L C 2.630 179.421 176.870 -0.132 0.000 1.094 85 L CA 0.881 55.650 54.840 -0.119 0.000 0.763 85 L CB -0.798 41.239 42.059 -0.037 0.000 0.908 85 L HN 0.243 nan 8.230 nan 0.000 0.437 86 A N 0.172 122.919 122.820 -0.121 0.000 1.898 86 A HA -0.195 4.126 4.320 0.000 0.000 0.216 86 A C 2.306 179.798 177.584 -0.154 0.000 1.181 86 A CA 1.431 53.418 52.037 -0.082 0.000 0.620 86 A CB -0.258 18.740 19.000 -0.004 0.000 0.819 86 A HN 0.290 nan 8.150 nan 0.000 0.442 87 K N -0.336 119.856 120.400 -0.347 0.000 2.148 87 K HA -0.007 4.313 4.320 0.000 0.000 0.204 87 K C 2.238 178.558 176.600 -0.466 0.000 1.050 87 K CA 0.957 56.983 56.287 -0.436 0.000 0.942 87 K CB -0.250 31.806 32.500 -0.739 0.000 0.724 87 K HN 0.446 nan 8.250 nan 0.000 0.446 88 A N 0.896 123.411 122.820 -0.508 0.000 1.930 88 A HA -0.150 4.171 4.320 0.000 0.000 0.217 88 A C 2.356 179.870 177.584 -0.118 0.000 1.175 88 A CA 1.191 53.030 52.037 -0.331 0.000 0.627 88 A CB -0.835 18.032 19.000 -0.221 0.000 0.815 88 A HN 0.375 nan 8.150 nan 0.000 0.443 89 C N -2.210 117.045 119.300 -0.075 0.000 2.425 89 C HA -0.091 4.369 4.460 0.000 0.000 0.277 89 C C 2.472 177.477 174.990 0.025 0.000 1.280 89 C CA 1.070 60.082 59.018 -0.010 0.000 1.744 89 C CB -1.507 26.241 27.740 0.013 0.000 1.989 89 C HN 0.723 nan 8.230 nan 0.000 0.491 90 Y N 2.153 122.402 120.300 -0.086 0.000 2.145 90 Y HA -0.083 4.467 4.550 0.000 0.000 0.286 90 Y C 2.466 178.337 175.900 -0.048 0.000 1.145 90 Y CA 1.445 59.511 58.100 -0.056 0.000 1.148 90 Y CB -0.732 37.697 38.460 -0.051 0.000 0.981 90 Y HN 0.229 nan 8.280 nan 0.000 0.507 91 A N 0.114 122.910 122.820 -0.040 0.000 1.902 91 A HA -0.153 4.167 4.320 0.000 0.000 0.217 91 A C 2.287 179.775 177.584 -0.160 0.000 1.181 91 A CA 1.878 53.867 52.037 -0.080 0.000 0.623 91 A CB -1.127 17.967 19.000 0.156 0.000 0.818 91 A HN 0.539 nan 8.150 nan 0.000 0.443 92 L N -0.858 120.284 121.223 -0.134 0.000 2.109 92 L HA -0.055 4.285 4.340 0.000 0.000 0.207 92 L C 2.796 179.561 176.870 -0.175 0.000 1.086 92 L CA 0.889 55.628 54.840 -0.168 0.000 0.760 92 L CB -0.669 41.293 42.059 -0.162 0.000 0.910 92 L HN 0.479 nan 8.230 nan 0.000 0.437 93 G N -0.147 108.551 108.800 -0.169 0.000 2.402 93 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 93 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 93 G C 1.309 176.014 174.900 -0.325 0.000 1.162 93 G CA 0.844 45.845 45.100 -0.165 0.000 0.777 93 G HN 0.341 nan 8.290 nan 0.000 0.539 94 N N 0.096 118.532 118.700 -0.440 0.000 2.272 94 N HA -0.045 4.695 4.740 0.000 0.000 0.185 94 N C 2.096 177.222 175.510 -0.639 0.000 1.014 94 N CA 0.684 53.420 53.050 -0.523 0.000 0.870 94 N CB -0.076 38.117 38.487 -0.491 0.000 0.975 94 N HN 0.249 nan 8.380 nan 0.000 0.433 95 R N -0.403 119.817 120.500 -0.466 0.000 2.317 95 R HA 0.126 4.466 4.340 0.000 0.000 0.208 95 R C -0.397 175.741 176.300 -0.271 0.000 0.914 95 R CA -0.008 55.880 56.100 -0.353 0.000 1.060 95 R CB 0.006 30.188 30.300 -0.195 0.000 1.015 95 R HN 0.324 nan 8.270 nan 0.000 0.498 96 H N -1.379 117.656 119.070 -0.058 0.000 2.770 96 H HA -0.119 4.437 4.556 0.000 0.000 0.309 96 H C -0.688 174.637 175.328 -0.006 0.000 1.206 96 H CA 0.518 56.550 56.048 -0.028 0.000 1.147 96 H CB -2.303 27.449 29.762 -0.018 0.000 1.422 96 H HN -0.036 nan 8.280 nan 0.000 0.420 97 V N 1.742 121.675 119.914 0.032 0.000 2.406 97 V HA 0.179 4.299 4.120 0.000 0.000 0.272 97 V C -1.444 174.711 176.094 0.102 0.000 1.043 97 V CA -1.272 61.056 62.300 0.046 0.000 0.915 97 V CB 1.354 33.132 31.823 -0.074 0.000 0.988 97 V HN 0.060 nan 8.190 nan 0.000 0.466 98 P HA 0.206 nan 4.420 nan 0.000 0.263 98 P C -0.884 176.594 177.300 0.298 0.000 1.195 98 P CA 0.038 63.258 63.100 0.199 0.000 0.762 98 P CB 0.441 32.298 31.700 0.262 0.000 0.799 99 L N 2.854 124.188 121.223 0.186 0.000 2.436 99 L HA 0.396 4.736 4.340 0.000 0.000 0.268 99 L C -0.717 176.236 176.870 0.139 0.000 0.974 99 L CA -0.561 54.422 54.840 0.239 0.000 0.826 99 L CB 2.244 44.389 42.059 0.145 0.000 1.291 99 L HN 0.242 nan 8.230 nan 0.000 0.406 100 Q N 4.572 124.512 119.800 0.233 0.000 2.303 100 Q HA 0.606 4.946 4.340 0.000 0.000 0.257 100 Q C -1.471 174.593 176.000 0.107 0.000 0.941 100 Q CA -0.377 55.488 55.803 0.103 0.000 0.931 100 Q CB 1.024 29.855 28.738 0.155 0.000 1.215 100 Q HN 0.708 nan 8.270 nan 0.000 0.437 101 I N 4.995 125.598 120.570 0.054 0.000 2.378 101 I HA 0.422 4.592 4.170 0.000 0.000 0.291 101 I C -0.446 175.690 176.117 0.032 0.000 0.992 101 I CA -0.545 60.784 61.300 0.049 0.000 1.154 101 I CB 1.563 39.585 38.000 0.037 0.000 1.315 101 I HN 0.628 nan 8.210 nan 0.000 0.448 102 M N 6.908 126.528 119.600 0.033 0.000 2.631 102 M HA 0.464 4.944 4.480 0.000 0.000 0.288 102 M C -2.686 173.626 176.300 0.021 0.000 1.260 102 M CA -1.727 53.587 55.300 0.023 0.000 0.842 102 M CB 2.531 35.145 32.600 0.023 0.000 1.743 102 M HN 0.232 nan 8.290 nan 0.000 0.461 103 P HA 0.131 nan 4.420 nan 0.000 0.270 103 P C 0.616 177.926 177.300 0.017 0.000 1.242 103 P CA 0.675 63.785 63.100 0.016 0.000 0.768 103 P CB 0.387 32.095 31.700 0.012 0.000 0.820 104 G N 2.073 110.884 108.800 0.018 0.000 2.176 104 G HA2 -0.237 3.723 3.960 0.000 0.000 0.253 104 G HA3 -0.237 3.723 3.960 0.000 0.000 0.253 104 G C -0.102 174.810 174.900 0.020 0.000 0.979 104 G CA 0.299 45.410 45.100 0.018 0.000 0.641 104 G HN 0.707 nan 8.290 nan 0.000 0.530 105 E N -0.568 119.647 120.200 0.025 0.000 2.354 105 E HA 0.621 4.971 4.350 0.000 0.000 0.283 105 E C -0.750 175.879 176.600 0.048 0.000 0.938 105 E CA -0.872 55.546 56.400 0.031 0.000 0.777 105 E CB 1.288 31.001 29.700 0.022 0.000 1.222 105 E HN 0.251 nan 8.360 nan 0.000 0.423 106 L N 3.100 124.363 121.223 0.066 0.000 2.341 106 L HA 0.733 5.073 4.340 0.000 0.000 0.267 106 L C -0.240 176.696 176.870 0.110 0.000 1.009 106 L CA -0.977 53.931 54.840 0.113 0.000 0.819 106 L CB 2.111 44.262 42.059 0.154 0.000 1.323 106 L HN 0.461 nan 8.230 nan 0.000 0.425 107 R N 1.424 122.026 120.500 0.169 0.000 2.651 107 R HA 0.666 5.006 4.340 0.000 0.000 0.278 107 R C -1.865 174.572 176.300 0.228 0.000 1.010 107 R CA -0.877 55.270 56.100 0.079 0.000 0.896 107 R CB 2.575 32.939 30.300 0.107 0.000 1.211 107 R HN 0.597 nan 8.270 nan 0.000 0.456 108 Y N -2.472 117.772 120.300 -0.094 0.000 2.656 108 Y HA 0.388 4.939 4.550 0.000 0.000 0.334 108 Y C -0.691 174.946 175.900 -0.439 0.000 1.179 108 Y CA -1.506 56.441 58.100 -0.254 0.000 1.050 108 Y CB 0.701 39.173 38.460 0.019 0.000 1.308 108 Y HN 0.392 nan 8.280 nan 0.000 0.456 109 H N 2.337 121.232 119.070 -0.292 0.000 3.125 109 H HA -0.029 4.527 4.556 0.000 0.000 0.310 109 H C 0.228 175.607 175.328 0.085 0.000 0.980 109 H CA 0.963 56.906 56.048 -0.174 0.000 1.422 109 H CB 0.123 29.862 29.762 -0.038 0.000 1.432 109 H HN 0.843 nan 8.280 nan 0.000 0.577 110 H N 3.398 122.520 119.070 0.087 0.000 3.192 110 H HA -0.129 4.427 4.556 0.000 0.000 0.295 110 H C -0.248 175.132 175.328 0.087 0.000 0.943 110 H CA 0.446 56.518 56.048 0.040 0.000 1.416 110 H CB 0.390 30.146 29.762 -0.010 0.000 1.434 110 H HN 0.597 nan 8.280 nan 0.000 0.565 111 D N 3.899 124.298 120.400 -0.001 0.000 2.616 111 D HA -0.009 4.631 4.640 0.000 0.000 0.238 111 D C 0.444 176.718 176.300 -0.044 0.000 1.354 111 D CA -0.541 53.429 54.000 -0.049 0.000 0.970 111 D CB 0.723 41.589 40.800 0.110 0.000 1.369 111 D HN 0.746 nan 8.370 nan 0.000 0.585 112 H N 2.835 121.743 119.070 -0.270 0.000 2.319 112 H HA -0.130 4.427 4.556 0.000 0.000 0.297 112 H C 1.752 177.046 175.328 -0.057 0.000 1.097 112 H CA 2.429 58.379 56.048 -0.163 0.000 1.285 112 H CB 0.266 29.926 29.762 -0.170 0.000 1.368 112 H HN 0.234 nan 8.280 nan 0.000 0.495 113 V N 0.456 120.354 119.914 -0.027 0.000 2.255 113 V HA -0.288 3.832 4.120 0.000 0.000 0.247 113 V C 2.732 178.782 176.094 -0.073 0.000 1.051 113 V CA 2.054 64.313 62.300 -0.068 0.000 1.018 113 V CB -0.725 31.079 31.823 -0.032 0.000 0.641 113 V HN 0.386 nan 8.190 nan 0.000 0.445 114 L N -0.274 120.932 121.223 -0.030 0.000 2.083 114 L HA -0.169 4.171 4.340 0.000 0.000 0.209 114 L C 2.410 179.310 176.870 0.049 0.000 1.083 114 L CA 1.475 56.294 54.840 -0.035 0.000 0.752 114 L CB -0.836 41.149 42.059 -0.122 0.000 0.899 114 L HN 0.343 nan 8.230 nan 0.000 0.433 115 D N 0.246 120.713 120.400 0.111 0.000 2.092 115 D HA -0.195 4.445 4.640 0.000 0.000 0.193 115 D C 1.821 178.127 176.300 0.011 0.000 0.994 115 D CA 1.361 55.436 54.000 0.125 0.000 0.828 115 D CB -0.287 40.572 40.800 0.099 0.000 0.963 115 D HN 0.314 nan 8.370 nan 0.000 0.450 116 D N 0.158 120.489 120.400 -0.115 0.000 2.144 116 D HA -0.137 4.503 4.640 0.000 0.000 0.199 116 D C 2.049 178.302 176.300 -0.078 0.000 0.984 116 D CA 0.432 54.354 54.000 -0.131 0.000 0.834 116 D CB -0.203 40.464 40.800 -0.223 0.000 0.955 116 D HN 0.154 nan 8.370 nan 0.000 0.465 117 M N 0.770 120.328 119.600 -0.070 0.000 2.108 117 M HA -0.142 4.339 4.480 0.000 0.000 0.261 117 M C 2.085 178.369 176.300 -0.027 0.000 1.066 117 M CA 1.195 56.450 55.300 -0.076 0.000 1.107 117 M CB -0.382 32.178 32.600 -0.066 0.000 1.356 117 M HN 0.001 nan 8.290 nan 0.000 0.406 118 L N -0.727 120.548 121.223 0.087 0.000 2.156 118 L HA -0.165 4.175 4.340 0.000 0.000 0.208 118 L C 2.531 179.510 176.870 0.182 0.000 1.095 118 L CA 0.776 55.759 54.840 0.237 0.000 0.770 118 L CB -0.624 41.566 42.059 0.219 0.000 0.914 118 L HN 0.307 nan 8.230 nan 0.000 0.439 119 R N 0.000 120.550 120.500 0.083 0.000 2.152 119 R HA -0.179 4.161 4.340 0.000 0.000 0.232 119 R C 2.138 178.458 176.300 0.032 0.000 1.117 119 R CA 1.089 57.223 56.100 0.057 0.000 0.981 119 R CB -0.241 30.071 30.300 0.020 0.000 0.870 119 R HN 0.515 nan 8.270 nan 0.000 0.451 120 Q N -0.723 119.059 119.800 -0.031 0.000 2.364 120 Q HA -0.098 4.242 4.340 0.000 0.000 0.207 120 Q C 1.152 177.091 176.000 -0.101 0.000 0.970 120 Q CA 0.878 56.620 55.803 -0.102 0.000 0.888 120 Q CB 0.081 28.701 28.738 -0.197 0.000 0.951 120 Q HN 0.258 nan 8.270 nan 0.000 0.469 121 F N -0.653 119.282 119.950 -0.024 0.000 2.615 121 F HA 0.119 4.646 4.527 0.000 0.000 0.297 121 F C 1.595 177.379 175.800 -0.026 0.000 1.124 121 F CA 1.056 59.036 58.000 -0.034 0.000 1.451 121 F CB 0.455 39.429 39.000 -0.044 0.000 1.103 121 F HN 0.153 nan 8.300 nan 0.000 0.569 122 G N 0.377 109.272 108.800 0.158 0.000 2.148 122 G HA2 -0.231 3.729 3.960 0.000 0.000 0.203 122 G HA3 -0.231 3.729 3.960 0.000 0.000 0.203 122 G C 0.092 175.044 174.900 0.087 0.000 0.993 122 G CA -0.230 44.928 45.100 0.097 0.000 0.661 122 G HN 0.206 nan 8.290 nan 0.000 0.518 123 L N 1.033 122.321 121.223 0.109 0.000 2.399 123 L HA 0.583 4.923 4.340 0.000 0.000 0.266 123 L C 0.622 177.535 176.870 0.071 0.000 1.114 123 L CA -0.538 54.351 54.840 0.082 0.000 0.804 123 L CB 1.411 43.525 42.059 0.092 0.000 1.146 123 L HN 0.085 nan 8.230 nan 0.000 0.451 124 T N 2.031 116.620 114.554 0.057 0.000 2.733 124 T HA 0.400 4.750 4.350 0.000 0.000 0.294 124 T C -0.228 174.505 174.700 0.056 0.000 0.956 124 T CA -0.362 61.768 62.100 0.050 0.000 0.987 124 T CB 1.013 69.903 68.868 0.038 0.000 0.920 124 T HN 0.183 nan 8.240 nan 0.000 0.470 125 V N 4.897 124.849 119.914 0.063 0.000 2.417 125 V HA 0.593 4.713 4.120 0.000 0.000 0.291 125 V C 0.674 176.802 176.094 0.056 0.000 1.024 125 V CA -0.816 61.524 62.300 0.067 0.000 0.861 125 V CB 1.471 33.355 31.823 0.102 0.000 0.985 125 V HN 1.079 nan 8.190 nan 0.000 0.436 126 T N 1.680 116.256 114.554 0.036 0.000 2.841 126 T HA 0.777 5.127 4.350 0.000 0.000 0.276 126 T C -0.801 173.938 174.700 0.064 0.000 1.003 126 T CA -0.655 61.471 62.100 0.044 0.000 0.995 126 T CB 2.125 71.003 68.868 0.018 0.000 1.260 126 T HN 0.382 nan 8.240 nan 0.000 0.581 127 F N -0.885 118.968 119.950 -0.161 0.000 2.593 127 F HA 0.710 5.237 4.527 -0.000 0.000 0.320 127 F C -0.043 175.640 175.800 -0.195 0.000 1.060 127 F CA -0.365 57.471 58.000 -0.273 0.000 0.940 127 F CB 1.917 40.687 39.000 -0.384 0.000 1.268 127 F HN 1.107 nan 8.300 nan 0.000 0.475 128 G N 2.504 110.727 108.800 -0.961 0.000 2.523 128 G HA2 0.358 4.318 3.960 0.000 0.000 0.291 128 G HA3 0.358 4.318 3.960 0.000 0.000 0.291 128 G C -2.456 171.990 174.900 -0.758 0.000 1.450 128 G CA -0.784 43.857 45.100 -0.765 0.000 0.790 128 G HN 0.393 nan 8.290 nan 0.000 0.496 129 Q N 0.700 120.219 119.800 -0.469 0.000 2.462 129 Q HA 0.604 4.944 4.340 0.000 0.000 0.247 129 Q C -0.538 175.363 176.000 -0.165 0.000 1.044 129 Q CA -0.120 55.510 55.803 -0.289 0.000 0.803 129 Q CB 1.459 30.067 28.738 -0.218 0.000 1.190 129 Q HN 0.473 nan 8.270 nan 0.000 0.507 130 L N 2.124 123.277 121.223 -0.117 0.000 2.359 130 L HA 0.616 4.956 4.340 0.000 0.000 0.256 130 L C -2.455 174.424 176.870 0.016 0.000 1.026 130 L CA -2.554 52.255 54.840 -0.052 0.000 0.828 130 L CB 2.394 44.419 42.059 -0.058 0.000 1.406 130 L HN 0.207 nan 8.230 nan 0.000 0.413 131 P HA 0.063 nan 4.420 nan 0.000 0.268 131 P C -1.304 176.092 177.300 0.159 0.000 1.205 131 P CA 0.133 63.280 63.100 0.079 0.000 0.771 131 P CB 0.290 32.015 31.700 0.042 0.000 0.858 132 F N 3.345 123.280 119.950 -0.025 0.000 2.427 132 F HA 0.328 4.855 4.527 0.000 0.000 0.348 132 F C -0.129 175.647 175.800 -0.040 0.000 1.125 132 F CA -0.791 57.178 58.000 -0.052 0.000 0.989 132 F CB 1.155 40.096 39.000 -0.099 0.000 1.165 132 F HN 0.184 nan 8.300 nan 0.000 0.442 133 E N 8.205 128.212 120.200 -0.322 0.000 3.037 133 E HA 0.233 4.583 4.350 0.000 0.000 0.220 133 E C -2.694 173.623 176.600 -0.473 0.000 1.142 133 E CA -1.747 54.432 56.400 -0.369 0.000 0.888 133 E CB 0.933 30.545 29.700 -0.146 0.000 1.329 133 E HN 0.384 nan 8.360 nan 0.000 0.409 134 P HA 0.025 nan 4.420 nan 0.000 0.272 134 P C 0.068 177.229 177.300 -0.232 0.000 1.230 134 P CA -0.280 62.513 63.100 -0.511 0.000 0.788 134 P CB 1.135 32.468 31.700 -0.611 0.000 0.949 135 E N 0.731 120.862 120.200 -0.115 0.000 2.414 135 E HA 0.059 4.409 4.350 0.000 0.000 0.263 135 E C 1.398 177.962 176.600 -0.060 0.000 1.000 135 E CA 0.079 56.441 56.400 -0.064 0.000 0.914 135 E CB 0.284 29.971 29.700 -0.022 0.000 0.948 135 E HN 0.457 nan 8.360 nan 0.000 0.444 136 A N 3.753 126.542 122.820 -0.050 0.000 1.933 136 A HA -0.066 4.254 4.320 0.000 0.000 0.218 136 A C 1.486 179.058 177.584 -0.021 0.000 1.175 136 A CA 1.282 53.296 52.037 -0.039 0.000 0.628 136 A CB -0.571 18.409 19.000 -0.033 0.000 0.814 136 A HN 0.573 nan 8.150 nan 0.000 0.444 137 G N -0.128 108.665 108.800 -0.011 0.000 2.472 137 G HA2 0.492 4.452 3.960 0.000 0.000 0.291 137 G HA3 0.492 4.452 3.960 0.000 0.000 0.291 137 G C -0.027 174.878 174.900 0.009 0.000 0.898 137 G CA 0.747 45.847 45.100 0.001 0.000 1.645 137 G HN 1.217 nan 8.290 nan 0.000 0.459 138 A N 0.000 122.824 122.820 0.006 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 52.045 52.037 0.013 0.000 0.836 138 A CB 0.000 19.011 19.000 0.019 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486