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 2pqv_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXTQQDFRTK VDNTVFGVRA TALIVQNHKL LVTKDKGKYY TIGGAIQVNE DATA SEQUENCE STEDAVVREV KEELGVKAQA GQLAFVVENR FEVDGVSYHN IEFHYLVDLL DATA SEQUENCE EDAPLTXQED EKRQPCEWID LDKLQNIQLV PVFLKTALPD WEGQLRHIHL DATA SEQUENCE EE 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.578 177.584 -0.010 0.000 1.274 0 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 0 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 3 Q N 2.436 122.231 119.800 -0.008 0.000 2.361 3 Q HA 0.304 4.646 4.340 0.004 0.000 0.276 3 Q C 0.203 176.197 176.000 -0.010 0.000 1.022 3 Q CA 0.073 55.871 55.803 -0.009 0.000 0.898 3 Q CB 0.700 29.435 28.738 -0.004 0.000 1.246 3 Q HN 0.587 nan 8.270 nan 0.000 0.410 4 Q N 2.609 122.398 119.800 -0.019 0.000 2.289 4 Q HA 0.090 4.433 4.340 0.004 0.000 0.273 4 Q C -1.086 174.908 176.000 -0.010 0.000 1.029 4 Q CA 0.340 56.126 55.803 -0.028 0.000 0.896 4 Q CB 0.527 29.233 28.738 -0.053 0.000 1.182 4 Q HN 0.570 nan 8.270 nan 0.000 0.385 5 D N 3.026 123.427 120.400 0.001 0.000 2.313 5 D HA 0.050 4.692 4.640 0.004 0.000 0.247 5 D C -0.744 175.597 176.300 0.068 0.000 1.094 5 D CA -0.141 53.887 54.000 0.045 0.000 0.925 5 D CB 0.406 41.231 40.800 0.041 0.000 1.188 5 D HN 0.644 nan 8.370 nan 0.000 0.430 6 F N 2.554 122.491 119.950 -0.022 0.000 2.661 6 F HA 0.133 4.661 4.527 0.002 0.000 0.356 6 F C 0.583 176.360 175.800 -0.039 0.000 1.244 6 F CA -0.158 57.830 58.000 -0.020 0.000 1.290 6 F CB -0.118 38.884 39.000 0.004 0.000 1.677 6 F HN 0.012 nan 8.300 nan 0.000 0.649 7 R N 1.947 122.518 120.500 0.119 0.000 2.579 7 R HA 0.365 4.707 4.340 0.004 0.000 0.260 7 R C -1.718 174.464 176.300 -0.197 0.000 1.103 7 R CA -0.444 55.651 56.100 -0.007 0.000 0.942 7 R CB 1.902 32.215 30.300 0.022 0.000 1.251 7 R HN 0.278 nan 8.270 nan 0.000 0.450 8 T N 3.161 117.431 114.554 -0.473 0.000 2.912 8 T HA 0.350 4.702 4.350 0.004 0.000 0.299 8 T C -1.350 172.976 174.700 -0.624 0.000 1.052 8 T CA -0.745 60.981 62.100 -0.623 0.000 0.996 8 T CB 1.811 70.102 68.868 -0.961 0.000 1.070 8 T HN 0.444 nan 8.240 nan 0.000 0.465 9 K N 2.358 122.574 120.400 -0.307 0.000 2.358 9 K HA 0.689 5.011 4.320 0.004 0.000 0.260 9 K C -1.518 175.048 176.600 -0.057 0.000 0.956 9 K CA -0.627 55.560 56.287 -0.167 0.000 0.834 9 K CB 1.011 33.453 32.500 -0.098 0.000 1.102 9 K HN 0.375 nan 8.250 nan 0.000 0.431 10 V N 5.144 125.093 119.914 0.058 0.000 2.483 10 V HA 0.163 4.285 4.120 0.004 0.000 0.297 10 V C 0.375 176.503 176.094 0.056 0.000 1.027 10 V CA -0.643 61.714 62.300 0.094 0.000 0.855 10 V CB 1.270 33.213 31.823 0.200 0.000 0.995 10 V HN 1.094 nan 8.190 nan 0.000 0.424 11 D N 3.428 123.843 120.400 0.024 0.000 4.049 11 D HA -0.273 4.369 4.640 0.004 0.000 0.154 11 D C 0.536 176.831 176.300 -0.009 0.000 0.764 11 D CA 2.174 56.179 54.000 0.008 0.000 1.058 11 D CB -0.221 40.585 40.800 0.010 0.000 0.472 11 D HN 0.658 nan 8.370 nan 0.000 0.449 12 N N 0.963 119.653 118.700 -0.016 0.000 2.458 12 N HA 0.148 4.891 4.740 0.004 0.000 0.274 12 N C -0.839 174.621 175.510 -0.083 0.000 1.242 12 N CA 0.313 53.336 53.050 -0.045 0.000 0.904 12 N CB 0.725 39.195 38.487 -0.028 0.000 1.206 12 N HN 0.394 nan 8.380 nan 0.000 0.510 13 T N -2.706 111.815 114.554 -0.055 0.000 2.861 13 T HA 0.662 5.014 4.350 0.004 0.000 0.287 13 T C -0.392 174.302 174.700 -0.010 0.000 1.003 13 T CA -0.656 61.420 62.100 -0.040 0.000 0.977 13 T CB 2.001 70.907 68.868 0.063 0.000 0.996 13 T HN -0.245 nan 8.240 nan 0.000 0.448 14 V N 3.853 123.689 119.914 -0.130 0.000 2.680 14 V HA 0.860 4.982 4.120 0.004 0.000 0.309 14 V C -0.923 175.264 176.094 0.154 0.000 1.052 14 V CA -1.016 61.217 62.300 -0.112 0.000 0.908 14 V CB 1.283 32.925 31.823 -0.303 0.000 1.001 14 V HN 1.020 nan 8.190 nan 0.000 0.431 15 F N 1.290 121.236 119.950 -0.007 0.000 2.615 15 F HA 0.985 5.514 4.527 0.003 0.000 0.312 15 F C -0.041 175.801 175.800 0.071 0.000 1.119 15 F CA -0.377 57.634 58.000 0.018 0.000 0.979 15 F CB 1.738 40.730 39.000 -0.012 0.000 1.266 15 F HN 0.828 nan 8.300 nan 0.000 0.444 16 G N 0.824 109.730 108.800 0.177 0.000 2.490 16 G HA2 0.556 4.518 3.960 0.004 0.000 0.308 16 G HA3 0.556 4.518 3.960 0.004 0.000 0.308 16 G C -2.497 172.435 174.900 0.054 0.000 1.286 16 G CA -0.782 44.425 45.100 0.178 0.000 0.825 16 G HN 0.754 nan 8.290 nan 0.000 0.479 17 V N 0.400 120.273 119.914 -0.068 0.000 2.604 17 V HA 0.748 4.870 4.120 0.004 0.000 0.305 17 V C -0.153 175.928 176.094 -0.021 0.000 1.043 17 V CA -0.704 61.487 62.300 -0.183 0.000 0.888 17 V CB 1.737 33.135 31.823 -0.709 0.000 0.995 17 V HN 0.756 nan 8.190 nan 0.000 0.429 18 R N 2.061 122.620 120.500 0.098 0.000 2.807 18 R HA 0.881 5.223 4.340 0.004 0.000 0.276 18 R C -0.880 175.537 176.300 0.195 0.000 0.979 18 R CA -0.667 55.509 56.100 0.126 0.000 0.928 18 R CB 2.418 32.801 30.300 0.138 0.000 1.191 18 R HN 0.807 nan 8.270 nan 0.000 0.471 19 A N 1.081 123.986 122.820 0.141 0.000 2.342 19 A HA 0.680 5.003 4.320 0.004 0.000 0.323 19 A C -0.787 176.850 177.584 0.087 0.000 1.125 19 A CA -0.518 51.631 52.037 0.186 0.000 0.785 19 A CB 1.752 20.848 19.000 0.159 0.000 1.221 19 A HN 0.545 nan 8.150 nan 0.000 0.463 20 T N 1.476 116.057 114.554 0.044 0.000 2.861 20 T HA 0.627 4.979 4.350 0.004 0.000 0.287 20 T C -0.206 174.477 174.700 -0.029 0.000 1.003 20 T CA 0.007 62.029 62.100 -0.130 0.000 0.977 20 T CB 1.586 70.086 68.868 -0.613 0.000 0.996 20 T HN 1.139 nan 8.240 nan 0.000 0.448 21 A N 3.797 126.600 122.820 -0.028 0.000 2.260 21 A HA 0.656 4.978 4.320 0.004 0.000 0.312 21 A C -0.182 177.389 177.584 -0.022 0.000 1.321 21 A CA -0.544 51.498 52.037 0.008 0.000 0.928 21 A CB -0.155 18.842 19.000 -0.006 0.000 1.158 21 A HN 0.851 nan 8.150 nan 0.000 0.542 22 L N 4.575 125.801 121.223 0.005 0.000 2.315 22 L HA 0.342 4.684 4.340 0.004 0.000 0.278 22 L C -0.640 176.225 176.870 -0.008 0.000 1.088 22 L CA -0.007 54.824 54.840 -0.014 0.000 0.899 22 L CB 0.222 42.280 42.059 -0.001 0.000 1.277 22 L HN 0.593 nan 8.230 nan 0.000 0.431 23 I N 3.647 124.204 120.570 -0.021 0.000 2.301 23 I HA 0.222 4.395 4.170 0.004 0.000 0.292 23 I C -0.259 175.924 176.117 0.109 0.000 1.046 23 I CA -0.353 60.969 61.300 0.037 0.000 1.282 23 I CB 1.346 39.353 38.000 0.011 0.000 1.409 23 I HN 0.192 nan 8.210 nan 0.000 0.484 24 V N 6.886 126.893 119.914 0.155 0.000 2.409 24 V HA 0.427 4.549 4.120 0.004 0.000 0.291 24 V C -0.274 175.953 176.094 0.221 0.000 1.020 24 V CA -0.532 61.883 62.300 0.191 0.000 0.848 24 V CB 1.461 33.333 31.823 0.082 0.000 0.990 24 V HN 0.685 nan 8.190 nan 0.000 0.430 25 Q N 3.319 123.285 119.800 0.276 0.000 2.331 25 Q HA 0.463 4.805 4.340 0.004 0.000 0.272 25 Q C -0.331 175.659 176.000 -0.017 0.000 1.062 25 Q CA -0.875 54.960 55.803 0.054 0.000 0.806 25 Q CB 2.052 30.705 28.738 -0.142 0.000 1.312 25 Q HN 0.751 nan 8.270 nan 0.000 0.431 26 N N 1.995 120.688 118.700 -0.012 0.000 2.727 26 N HA -0.249 4.493 4.740 0.004 0.000 0.249 26 N C -0.338 175.248 175.510 0.127 0.000 1.048 26 N CA 1.602 54.656 53.050 0.007 0.000 0.714 26 N CB -1.190 37.238 38.487 -0.098 0.000 0.959 26 N HN 1.018 nan 8.380 nan 0.000 0.544 27 H N -2.356 116.736 119.070 0.035 0.000 3.080 27 H HA -0.177 4.382 4.556 0.004 0.000 0.254 27 H C -0.644 174.733 175.328 0.082 0.000 1.179 27 H CA 1.982 58.062 56.048 0.055 0.000 1.144 27 H CB -0.923 28.859 29.762 0.034 0.000 1.261 27 H HN 0.528 nan 8.280 nan 0.000 0.333 28 K N 0.221 120.687 120.400 0.110 0.000 2.371 28 K HA 0.505 4.828 4.320 0.004 0.000 0.251 28 K C -0.960 175.798 176.600 0.264 0.000 0.934 28 K CA -1.221 55.170 56.287 0.173 0.000 0.798 28 K CB 2.413 35.092 32.500 0.298 0.000 1.204 28 K HN 0.019 nan 8.250 nan 0.000 0.427 29 L N 3.338 124.623 121.223 0.104 0.000 2.289 29 L HA 0.351 4.694 4.340 0.004 0.000 0.285 29 L C -1.067 175.691 176.870 -0.186 0.000 1.049 29 L CA -0.716 54.119 54.840 -0.009 0.000 0.804 29 L CB 0.916 42.922 42.059 -0.089 0.000 1.195 29 L HN 0.541 nan 8.230 nan 0.000 0.428 30 L N 7.245 128.171 121.223 -0.494 0.000 2.369 30 L HA 0.548 4.890 4.340 0.004 0.000 0.279 30 L C -0.449 176.143 176.870 -0.464 0.000 1.108 30 L CA 0.217 54.474 54.840 -0.971 0.000 0.852 30 L CB 0.591 41.895 42.059 -1.257 0.000 1.169 30 L HN 0.548 nan 8.230 nan 0.000 0.452 31 V N 1.561 121.261 119.914 -0.356 0.000 3.141 31 V HA 0.777 4.899 4.120 0.004 0.000 0.312 31 V C -0.336 175.732 176.094 -0.042 0.000 1.157 31 V CA -0.549 61.678 62.300 -0.121 0.000 1.041 31 V CB 1.726 33.545 31.823 -0.007 0.000 1.071 31 V HN 0.758 nan 8.190 nan 0.000 0.441 32 T N 1.074 115.660 114.554 0.052 0.000 2.863 32 T HA 0.488 4.841 4.350 0.004 0.000 0.285 32 T C -0.856 173.873 174.700 0.048 0.000 1.009 32 T CA -0.583 61.542 62.100 0.042 0.000 0.989 32 T CB 1.446 70.318 68.868 0.006 0.000 1.004 32 T HN 0.977 nan 8.240 nan 0.000 0.455 33 K N 3.214 123.562 120.400 -0.085 0.000 2.213 33 K HA 0.483 4.806 4.320 0.004 0.000 0.270 33 K C -1.502 175.016 176.600 -0.137 0.000 1.002 33 K CA -0.588 55.506 56.287 -0.321 0.000 0.868 33 K CB 0.937 33.104 32.500 -0.554 0.000 1.093 33 K HN 0.621 nan 8.250 nan 0.000 0.454 34 D N 2.927 123.299 120.400 -0.046 0.000 2.936 34 D HA 0.201 4.843 4.640 0.004 0.000 0.238 34 D C -1.237 175.081 176.300 0.030 0.000 1.248 34 D CA -0.358 53.640 54.000 -0.003 0.000 0.903 34 D CB 0.814 41.602 40.800 -0.020 0.000 1.544 34 D HN 0.513 nan 8.370 nan 0.000 0.543 35 K N 2.717 123.102 120.400 -0.025 0.000 3.096 35 K HA -0.164 4.158 4.320 0.004 0.000 0.266 35 K C 0.850 177.431 176.600 -0.033 0.000 1.043 35 K CA 0.751 57.027 56.287 -0.017 0.000 0.758 35 K CB -1.463 31.041 32.500 0.005 0.000 1.260 35 K HN 0.929 nan 8.250 nan 0.000 0.481 36 G N -0.622 108.124 108.800 -0.088 0.000 2.179 36 G HA2 -0.344 3.618 3.960 0.004 0.000 0.260 36 G HA3 -0.344 3.618 3.960 0.004 0.000 0.260 36 G C -0.030 174.771 174.900 -0.164 0.000 0.977 36 G CA 0.877 45.910 45.100 -0.112 0.000 0.641 36 G HN 0.330 nan 8.290 nan 0.000 0.533 37 K N -0.730 119.555 120.400 -0.192 0.000 2.281 37 K HA 0.646 4.968 4.320 0.004 0.000 0.242 37 K C -1.141 175.175 176.600 -0.473 0.000 0.971 37 K CA -0.873 55.239 56.287 -0.292 0.000 0.834 37 K CB 1.617 33.924 32.500 -0.322 0.000 1.181 37 K HN 0.091 nan 8.250 nan 0.000 0.435 38 Y N 0.640 120.680 120.300 -0.434 0.000 2.360 38 Y HA 0.353 4.905 4.550 0.004 0.000 0.337 38 Y C -0.561 175.002 175.900 -0.561 0.000 1.039 38 Y CA -0.374 57.528 58.100 -0.331 0.000 1.109 38 Y CB 1.153 39.486 38.460 -0.211 0.000 1.201 38 Y HN 0.419 nan 8.280 nan 0.000 0.458 39 Y N -0.444 119.879 120.300 0.039 0.000 2.605 39 Y HA 0.567 5.119 4.550 0.003 0.000 0.343 39 Y C 0.157 176.030 175.900 -0.045 0.000 1.036 39 Y CA -1.340 56.746 58.100 -0.024 0.000 1.065 39 Y CB 1.996 40.423 38.460 -0.054 0.000 1.288 39 Y HN 0.541 nan 8.280 nan 0.000 0.481 40 T N -1.322 113.294 114.554 0.103 0.000 2.944 40 T HA 0.627 4.979 4.350 0.004 0.000 0.284 40 T C -0.289 174.408 174.700 -0.004 0.000 1.010 40 T CA -0.841 61.260 62.100 0.002 0.000 1.025 40 T CB 1.068 69.908 68.868 -0.046 0.000 1.079 40 T HN 0.481 nan 8.240 nan 0.000 0.516 41 I N 1.635 122.179 120.570 -0.043 0.000 2.588 41 I HA 0.518 4.691 4.170 0.004 0.000 0.283 41 I C 1.037 177.130 176.117 -0.039 0.000 1.119 41 I CA 0.636 61.912 61.300 -0.041 0.000 1.419 41 I CB 0.369 38.340 38.000 -0.048 0.000 1.394 41 I HN 1.064 nan 8.210 nan 0.000 0.562 42 G N 3.306 112.089 108.800 -0.028 0.000 2.356 42 G HA2 0.632 4.595 3.960 0.004 0.000 0.294 42 G HA3 0.632 4.595 3.960 0.004 0.000 0.294 42 G C -1.177 173.723 174.900 -0.001 0.000 1.423 42 G CA -0.046 45.044 45.100 -0.016 0.000 0.806 42 G HN 0.935 nan 8.290 nan 0.000 0.527 43 G N -1.671 107.141 108.800 0.019 0.000 2.356 43 G HA2 0.724 4.686 3.960 0.004 0.000 0.294 43 G HA3 0.724 4.686 3.960 0.004 0.000 0.294 43 G C -0.355 174.574 174.900 0.048 0.000 1.423 43 G CA 0.382 45.499 45.100 0.028 0.000 0.806 43 G HN 1.991 nan 8.290 nan 0.000 0.527 44 A N -0.046 122.806 122.820 0.053 0.000 2.511 44 A HA 0.529 4.852 4.320 0.004 0.000 0.242 44 A C 0.965 178.585 177.584 0.060 0.000 1.069 44 A CA 0.235 52.313 52.037 0.068 0.000 0.763 44 A CB -0.359 18.687 19.000 0.078 0.000 1.001 44 A HN 1.739 nan 8.150 nan 0.000 0.498 45 I N 0.070 120.674 120.570 0.058 0.000 3.004 45 I HA 0.299 4.472 4.170 0.004 0.000 0.287 45 I C 0.174 176.361 176.117 0.116 0.000 1.144 45 I CA -0.517 60.815 61.300 0.053 0.000 1.353 45 I CB 0.490 38.488 38.000 -0.003 0.000 1.417 45 I HN 0.695 nan 8.210 nan 0.000 0.602 46 Q N 2.650 122.505 119.800 0.092 0.000 2.260 46 Q HA 0.419 4.761 4.340 0.004 0.000 0.242 46 Q C -0.687 175.401 176.000 0.146 0.000 0.932 46 Q CA -0.989 54.871 55.803 0.096 0.000 0.891 46 Q CB 2.066 30.830 28.738 0.043 0.000 1.222 46 Q HN 0.586 nan 8.270 nan 0.000 0.453 47 V N 2.707 122.676 119.914 0.092 0.000 2.673 47 V HA -0.131 3.992 4.120 0.004 0.000 0.303 47 V C 0.565 176.684 176.094 0.041 0.000 1.046 47 V CA 1.009 63.331 62.300 0.036 0.000 1.126 47 V CB -0.164 31.597 31.823 -0.105 0.000 0.934 47 V HN 0.969 nan 8.190 nan 0.000 0.487 48 N N 0.930 119.666 118.700 0.061 0.000 2.878 48 N HA -0.189 4.553 4.740 0.004 0.000 0.247 48 N C 0.160 175.690 175.510 0.033 0.000 1.021 48 N CA 1.143 54.216 53.050 0.039 0.000 0.873 48 N CB -0.440 38.053 38.487 0.009 0.000 1.128 48 N HN 0.891 nan 8.380 nan 0.000 0.571 49 E N 1.237 121.466 120.200 0.047 0.000 2.179 49 E HA 0.388 4.740 4.350 0.004 0.000 0.275 49 E C -0.064 176.528 176.600 -0.014 0.000 0.945 49 E CA -0.587 55.821 56.400 0.013 0.000 0.792 49 E CB 0.978 30.686 29.700 0.014 0.000 1.125 49 E HN 0.261 nan 8.360 nan 0.000 0.397 50 S N 2.250 117.925 115.700 -0.042 0.000 2.579 50 S HA -0.032 4.440 4.470 0.004 0.000 0.275 50 S C 1.305 175.832 174.600 -0.122 0.000 1.345 50 S CA 0.163 58.313 58.200 -0.082 0.000 1.031 50 S CB 1.220 64.377 63.200 -0.072 0.000 0.892 50 S HN 0.713 nan 8.310 nan 0.000 0.529 51 T N -0.331 114.110 114.554 -0.189 0.000 2.867 51 T HA -0.096 4.256 4.350 0.004 0.000 0.268 51 T C 1.223 175.828 174.700 -0.160 0.000 1.057 51 T CA 1.287 63.288 62.100 -0.165 0.000 1.136 51 T CB -0.650 68.011 68.868 -0.345 0.000 0.874 51 T HN 0.697 nan 8.240 nan 0.000 0.466 52 E N 1.694 121.739 120.200 -0.259 0.000 2.058 52 E HA -0.111 4.241 4.350 0.004 0.000 0.194 52 E C 2.149 178.573 176.600 -0.293 0.000 0.997 52 E CA 1.572 57.687 56.400 -0.475 0.000 0.801 52 E CB -0.330 29.185 29.700 -0.308 0.000 0.746 52 E HN 0.491 nan 8.360 nan 0.000 0.450 53 D N -0.091 120.207 120.400 -0.169 0.000 2.178 53 D HA -0.096 4.547 4.640 0.004 0.000 0.201 53 D C 1.813 178.055 176.300 -0.096 0.000 0.980 53 D CA 1.293 55.226 54.000 -0.112 0.000 0.842 53 D CB -0.277 40.480 40.800 -0.072 0.000 0.948 53 D HN 0.205 nan 8.370 nan 0.000 0.472 54 A N 0.611 123.376 122.820 -0.092 0.000 1.877 54 A HA -0.132 4.190 4.320 0.004 0.000 0.216 54 A C 2.435 179.986 177.584 -0.056 0.000 1.186 54 A CA 1.256 53.261 52.037 -0.054 0.000 0.620 54 A CB -0.880 18.100 19.000 -0.033 0.000 0.822 54 A HN 0.182 nan 8.150 nan 0.000 0.443 55 V N -0.259 119.598 119.914 -0.094 0.000 2.427 55 V HA -0.174 3.948 4.120 0.004 0.000 0.248 55 V C 2.479 178.525 176.094 -0.080 0.000 1.051 55 V CA 2.116 64.373 62.300 -0.072 0.000 1.048 55 V CB -0.267 31.510 31.823 -0.078 0.000 0.666 55 V HN 0.338 nan 8.190 nan 0.000 0.456 56 V N 0.505 120.351 119.914 -0.113 0.000 2.343 56 V HA -0.262 3.860 4.120 0.004 0.000 0.247 56 V C 2.577 178.641 176.094 -0.050 0.000 1.051 56 V CA 2.560 64.812 62.300 -0.080 0.000 1.036 56 V CB -0.906 30.863 31.823 -0.091 0.000 0.654 56 V HN 0.595 nan 8.190 nan 0.000 0.451 57 R N -0.001 120.470 120.500 -0.048 0.000 2.081 57 R HA -0.183 4.159 4.340 0.004 0.000 0.235 57 R C 2.315 178.601 176.300 -0.023 0.000 1.131 57 R CA 1.724 57.805 56.100 -0.031 0.000 0.960 57 R CB -0.213 30.071 30.300 -0.027 0.000 0.856 57 R HN 0.480 nan 8.270 nan 0.000 0.436 58 E N 0.233 120.419 120.200 -0.023 0.000 2.085 58 E HA -0.154 4.198 4.350 0.004 0.000 0.194 58 E C 2.097 178.685 176.600 -0.019 0.000 0.994 58 E CA 1.362 57.751 56.400 -0.017 0.000 0.801 58 E CB -0.249 29.443 29.700 -0.013 0.000 0.743 58 E HN 0.233 nan 8.360 nan 0.000 0.453 59 V N 1.653 121.555 119.914 -0.021 0.000 2.343 59 V HA -0.239 3.883 4.120 0.004 0.000 0.247 59 V C 2.540 178.627 176.094 -0.012 0.000 1.051 59 V CA 1.793 64.083 62.300 -0.017 0.000 1.036 59 V CB -0.439 31.375 31.823 -0.014 0.000 0.654 59 V HN 0.227 nan 8.190 nan 0.000 0.451 60 K N 0.016 120.408 120.400 -0.014 0.000 2.063 60 K HA -0.236 4.086 4.320 0.004 0.000 0.208 60 K C 2.143 178.738 176.600 -0.009 0.000 1.048 60 K CA 1.958 58.239 56.287 -0.010 0.000 0.928 60 K CB -0.100 32.392 32.500 -0.013 0.000 0.713 60 K HN 0.583 nan 8.250 nan 0.000 0.442 61 E N 0.095 120.288 120.200 -0.012 0.000 2.051 61 E HA -0.180 4.172 4.350 0.004 0.000 0.192 61 E C 1.996 178.588 176.600 -0.013 0.000 0.991 61 E CA 1.399 57.792 56.400 -0.012 0.000 0.799 61 E CB 0.085 29.777 29.700 -0.013 0.000 0.748 61 E HN 0.399 nan 8.360 nan 0.000 0.449 62 E N -0.042 120.149 120.200 -0.016 0.000 2.140 62 E HA 0.006 4.358 4.350 0.004 0.000 0.191 62 E C 1.941 178.532 176.600 -0.015 0.000 0.973 62 E CA 0.484 56.872 56.400 -0.020 0.000 0.829 62 E CB 0.335 30.018 29.700 -0.027 0.000 0.781 62 E HN 0.195 nan 8.360 nan 0.000 0.466 63 L N -0.968 120.249 121.223 -0.009 0.000 2.609 63 L HA 0.243 4.585 4.340 0.004 0.000 0.230 63 L C 1.172 178.048 176.870 0.010 0.000 1.087 63 L CA 0.316 55.157 54.840 0.001 0.000 0.874 63 L CB 0.641 42.703 42.059 0.005 0.000 1.114 63 L HN 0.254 nan 8.230 nan 0.000 0.488 64 G N 1.545 110.347 108.800 0.005 0.000 2.160 64 G HA2 -0.238 3.724 3.960 0.004 0.000 0.251 64 G HA3 -0.238 3.724 3.960 0.004 0.000 0.251 64 G C 0.092 174.999 174.900 0.011 0.000 1.008 64 G CA 0.413 45.517 45.100 0.006 0.000 0.724 64 G HN 0.300 nan 8.290 nan 0.000 0.514 65 V N -4.085 115.837 119.914 0.013 0.000 3.001 65 V HA 0.861 4.983 4.120 0.004 0.000 0.314 65 V C 0.254 176.354 176.094 0.010 0.000 1.099 65 V CA -1.947 60.363 62.300 0.017 0.000 0.989 65 V CB 1.678 33.520 31.823 0.032 0.000 1.040 65 V HN 0.255 nan 8.190 nan 0.000 0.434 66 K N 1.791 122.197 120.400 0.009 0.000 2.295 66 K HA 0.774 5.097 4.320 0.004 0.000 0.270 66 K C -0.075 176.528 176.600 0.006 0.000 1.011 66 K CA 0.541 56.830 56.287 0.003 0.000 0.953 66 K CB 1.321 33.822 32.500 0.002 0.000 0.956 66 K HN 1.242 nan 8.250 nan 0.000 0.477 67 A N 2.118 124.935 122.820 -0.005 0.000 2.610 67 A HA 0.401 4.723 4.320 0.004 0.000 0.291 67 A C -1.624 175.946 177.584 -0.022 0.000 1.086 67 A CA -0.851 51.183 52.037 -0.005 0.000 0.677 67 A CB 1.487 20.485 19.000 -0.005 0.000 1.278 67 A HN 0.647 nan 8.150 nan 0.000 0.414 68 Q N -0.208 119.579 119.800 -0.022 0.000 2.377 68 Q HA 0.599 4.942 4.340 0.004 0.000 0.271 68 Q C 0.853 176.814 176.000 -0.064 0.000 1.077 68 Q CA -0.288 55.490 55.803 -0.042 0.000 0.820 68 Q CB 2.206 30.931 28.738 -0.020 0.000 1.347 68 Q HN 1.039 nan 8.270 nan 0.000 0.444 69 A N 1.847 124.587 122.820 -0.134 0.000 1.933 69 A HA 0.149 4.472 4.320 0.004 0.000 0.218 69 A C 1.041 178.597 177.584 -0.047 0.000 1.175 69 A CA 1.641 53.526 52.037 -0.252 0.000 0.628 69 A CB -1.074 17.570 19.000 -0.594 0.000 0.814 69 A HN 1.073 nan 8.150 nan 0.000 0.444 70 G N -1.247 107.567 108.800 0.024 0.000 2.598 70 G HA2 -0.239 3.724 3.960 0.004 0.000 0.244 70 G HA3 -0.239 3.724 3.960 0.004 0.000 0.244 70 G C -0.366 174.664 174.900 0.215 0.000 1.302 70 G CA 0.032 45.197 45.100 0.107 0.000 0.903 70 G HN 0.801 nan 8.290 nan 0.000 0.575 71 Q N -0.579 119.327 119.800 0.176 0.000 2.304 71 Q HA 0.509 4.851 4.340 0.004 0.000 0.260 71 Q C 0.304 176.364 176.000 0.101 0.000 0.965 71 Q CA -0.616 55.289 55.803 0.171 0.000 0.898 71 Q CB 1.531 30.376 28.738 0.180 0.000 1.196 71 Q HN 0.649 nan 8.270 nan 0.000 0.402 72 L N 2.389 123.637 121.223 0.040 0.000 2.369 72 L HA 0.187 4.529 4.340 0.004 0.000 0.279 72 L C 0.401 177.126 176.870 -0.243 0.000 1.108 72 L CA 0.608 55.261 54.840 -0.311 0.000 0.852 72 L CB 0.479 42.370 42.059 -0.279 0.000 1.169 72 L HN 0.838 nan 8.230 nan 0.000 0.452 73 A N 4.887 127.396 122.820 -0.518 0.000 1.924 73 A HA 0.295 4.617 4.320 0.004 0.000 0.211 73 A C 0.142 177.199 177.584 -0.878 0.000 1.198 73 A CA 0.674 52.120 52.037 -0.985 0.000 0.657 73 A CB -0.085 17.797 19.000 -1.863 0.000 0.852 73 A HN 0.562 nan 8.150 nan 0.000 0.454 74 F N -1.751 118.125 119.950 -0.123 0.000 2.578 74 F HA 0.572 5.102 4.527 0.004 0.000 0.311 74 F C -0.624 175.025 175.800 -0.251 0.000 1.094 74 F CA -1.177 56.737 58.000 -0.143 0.000 0.923 74 F CB 2.095 40.976 39.000 -0.199 0.000 1.230 74 F HN -0.211 nan 8.300 nan 0.000 0.450 75 V N 3.615 123.468 119.914 -0.102 0.000 2.378 75 V HA 0.603 4.725 4.120 0.004 0.000 0.288 75 V C -0.707 175.233 176.094 -0.257 0.000 1.016 75 V CA -0.738 61.346 62.300 -0.360 0.000 0.840 75 V CB 1.660 33.193 31.823 -0.482 0.000 0.994 75 V HN 0.560 nan 8.190 nan 0.000 0.431 76 V N 4.503 124.237 119.914 -0.299 0.000 2.459 76 V HA 0.453 4.575 4.120 0.004 0.000 0.295 76 V C -0.085 175.901 176.094 -0.181 0.000 1.029 76 V CA -0.778 61.328 62.300 -0.322 0.000 0.874 76 V CB 1.939 33.541 31.823 -0.367 0.000 0.985 76 V HN 0.884 nan 8.190 nan 0.000 0.438 77 E N 3.542 123.623 120.200 -0.198 0.000 2.081 77 E HA 0.315 4.667 4.350 0.004 0.000 0.276 77 E C -0.746 175.881 176.600 0.045 0.000 0.950 77 E CA -0.437 55.953 56.400 -0.015 0.000 0.776 77 E CB 1.119 30.820 29.700 0.001 0.000 1.094 77 E HN 0.526 nan 8.360 nan 0.000 0.402 78 N N 3.318 122.118 118.700 0.167 0.000 2.407 78 N HA 0.258 5.000 4.740 0.004 0.000 0.277 78 N C -1.294 174.390 175.510 0.288 0.000 0.995 78 N CA -0.487 52.698 53.050 0.225 0.000 0.903 78 N CB 0.817 39.476 38.487 0.287 0.000 1.218 78 N HN 0.344 nan 8.380 nan 0.000 0.487 79 R N 2.862 123.502 120.500 0.232 0.000 2.513 79 R HA 0.560 4.902 4.340 0.004 0.000 0.301 79 R C -1.042 175.411 176.300 0.254 0.000 0.968 79 R CA -0.677 55.484 56.100 0.101 0.000 0.872 79 R CB 1.237 31.494 30.300 -0.072 0.000 1.177 79 R HN 0.593 nan 8.270 nan 0.000 0.444 80 F N -1.378 118.651 119.950 0.131 0.000 2.773 80 F HA 0.500 5.029 4.527 0.003 0.000 0.314 80 F C -1.318 174.604 175.800 0.203 0.000 1.160 80 F CA -1.164 56.913 58.000 0.128 0.000 0.920 80 F CB 1.581 40.644 39.000 0.105 0.000 1.323 80 F HN 0.270 nan 8.300 nan 0.000 0.457 81 E N 1.338 121.752 120.200 0.358 0.000 2.222 81 E HA 0.710 5.062 4.350 0.004 0.000 0.267 81 E C -2.028 174.800 176.600 0.379 0.000 0.884 81 E CA -0.931 55.638 56.400 0.282 0.000 0.764 81 E CB 2.634 32.428 29.700 0.156 0.000 1.169 81 E HN 0.659 nan 8.360 nan 0.000 0.413 82 V N 3.604 123.759 119.914 0.402 0.000 2.623 82 V HA 0.137 4.260 4.120 0.004 0.000 0.304 82 V C -0.323 175.916 176.094 0.243 0.000 1.054 82 V CA -0.755 61.728 62.300 0.305 0.000 0.882 82 V CB 1.581 33.576 31.823 0.287 0.000 1.002 82 V HN 0.959 nan 8.190 nan 0.000 0.424 83 D N 3.844 124.336 120.400 0.153 0.000 2.701 83 D HA -0.164 4.478 4.640 0.004 0.000 0.235 83 D C 1.256 177.614 176.300 0.097 0.000 1.155 83 D CA 2.271 56.338 54.000 0.112 0.000 0.649 83 D CB -1.043 39.821 40.800 0.108 0.000 1.050 83 D HN 1.709 nan 8.370 nan 0.000 0.425 84 G N -2.182 106.671 108.800 0.088 0.000 2.179 84 G HA2 -0.242 3.720 3.960 0.004 0.000 0.260 84 G HA3 -0.242 3.720 3.960 0.004 0.000 0.260 84 G C 0.312 175.230 174.900 0.030 0.000 0.977 84 G CA 0.265 45.397 45.100 0.053 0.000 0.641 84 G HN 0.955 nan 8.290 nan 0.000 0.533 85 V N 1.816 121.758 119.914 0.047 0.000 2.459 85 V HA 0.696 4.818 4.120 0.004 0.000 0.295 85 V C 0.712 176.723 176.094 -0.139 0.000 1.029 85 V CA -0.187 62.066 62.300 -0.079 0.000 0.874 85 V CB 1.739 33.479 31.823 -0.139 0.000 0.985 85 V HN 0.883 nan 8.190 nan 0.000 0.438 86 S N 4.228 119.791 115.700 -0.229 0.000 2.562 86 S HA 0.705 5.177 4.470 0.004 0.000 0.275 86 S C -1.087 173.212 174.600 -0.503 0.000 1.281 86 S CA -0.508 57.564 58.200 -0.214 0.000 1.045 86 S CB 0.564 63.696 63.200 -0.113 0.000 0.962 86 S HN 0.495 nan 8.310 nan 0.000 0.503 87 Y N 0.733 120.812 120.300 -0.369 0.000 2.376 87 Y HA 0.445 4.997 4.550 0.003 0.000 0.340 87 Y C 0.229 175.947 175.900 -0.303 0.000 0.965 87 Y CA -0.699 57.129 58.100 -0.453 0.000 1.078 87 Y CB 1.820 39.651 38.460 -1.048 0.000 1.193 87 Y HN 0.905 nan 8.280 nan 0.000 0.452 88 H N 3.371 122.429 119.070 -0.020 0.000 3.092 88 H HA 0.466 5.025 4.556 0.004 0.000 0.308 88 H C -1.542 173.867 175.328 0.135 0.000 1.047 88 H CA -0.713 55.365 56.048 0.050 0.000 1.466 88 H CB 0.562 30.357 29.762 0.056 0.000 1.597 88 H HN 0.850 nan 8.280 nan 0.000 0.512 89 N N 4.589 123.474 118.700 0.308 0.000 2.272 89 N HA 0.288 5.031 4.740 0.004 0.000 0.305 89 N C -0.944 174.651 175.510 0.142 0.000 1.103 89 N CA -0.808 52.349 53.050 0.179 0.000 0.791 89 N CB 1.913 40.529 38.487 0.216 0.000 1.356 89 N HN 0.325 nan 8.380 nan 0.000 0.486 90 I N 1.719 122.318 120.570 0.049 0.000 2.315 90 I HA 0.248 4.421 4.170 0.004 0.000 0.291 90 I C -0.028 176.139 176.117 0.084 0.000 1.006 90 I CA -0.326 60.988 61.300 0.023 0.000 1.265 90 I CB 0.595 38.591 38.000 -0.007 0.000 1.387 90 I HN 0.531 nan 8.210 nan 0.000 0.475 91 E N 5.940 126.168 120.200 0.047 0.000 2.187 91 E HA 0.496 4.848 4.350 0.004 0.000 0.268 91 E C -1.449 175.217 176.600 0.111 0.000 0.896 91 E CA -0.500 56.023 56.400 0.204 0.000 0.766 91 E CB 2.122 32.038 29.700 0.360 0.000 1.142 91 E HN 0.274 nan 8.360 nan 0.000 0.408 92 F N 1.896 121.958 119.950 0.188 0.000 2.375 92 F HA 0.260 4.790 4.527 0.004 0.000 0.361 92 F C -0.062 175.823 175.800 0.143 0.000 1.117 92 F CA -0.821 57.240 58.000 0.102 0.000 1.037 92 F CB 0.867 39.892 39.000 0.042 0.000 1.192 92 F HN 0.430 nan 8.300 nan 0.000 0.452 93 H N 3.059 122.136 119.070 0.012 0.000 2.556 93 H HA 0.320 4.878 4.556 0.003 0.000 0.310 93 H C -1.158 174.070 175.328 -0.166 0.000 1.057 93 H CA -0.783 55.302 56.048 0.062 0.000 1.264 93 H CB 0.400 30.328 29.762 0.277 0.000 1.404 93 H HN 0.442 nan 8.280 nan 0.000 0.462 94 Y N 2.121 122.472 120.300 0.084 0.000 2.360 94 Y HA 0.242 4.793 4.550 0.003 0.000 0.337 94 Y C 0.204 176.065 175.900 -0.065 0.000 1.039 94 Y CA -0.822 57.277 58.100 -0.002 0.000 1.109 94 Y CB 1.263 39.734 38.460 0.018 0.000 1.201 94 Y HN 0.498 nan 8.280 nan 0.000 0.458 95 L N 4.771 126.009 121.223 0.026 0.000 2.395 95 L HA 0.188 4.531 4.340 0.004 0.000 0.268 95 L C -0.483 176.423 176.870 0.059 0.000 1.223 95 L CA -0.325 54.500 54.840 -0.024 0.000 1.093 95 L CB -0.550 41.425 42.059 -0.139 0.000 1.349 95 L HN 0.380 nan 8.230 nan 0.000 0.427 96 V N 1.367 121.324 119.914 0.071 0.000 2.740 96 V HA -0.020 4.102 4.120 0.004 0.000 0.303 96 V C 0.302 176.428 176.094 0.053 0.000 1.054 96 V CA -0.032 62.301 62.300 0.055 0.000 1.106 96 V CB 0.953 32.798 31.823 0.037 0.000 0.957 96 V HN 0.477 nan 8.190 nan 0.000 0.486 97 D N 4.510 124.935 120.400 0.041 0.000 2.373 97 D HA 0.369 5.012 4.640 0.004 0.000 0.227 97 D C -0.109 176.215 176.300 0.041 0.000 1.091 97 D CA -0.177 53.850 54.000 0.046 0.000 0.840 97 D CB 1.468 42.290 40.800 0.037 0.000 1.060 97 D HN 0.321 nan 8.370 nan 0.000 0.502 98 L N 2.326 123.586 121.223 0.061 0.000 2.426 98 L HA 0.191 4.533 4.340 0.004 0.000 0.271 98 L C 1.503 178.398 176.870 0.042 0.000 1.169 98 L CA -0.294 54.581 54.840 0.058 0.000 0.836 98 L CB 1.073 43.188 42.059 0.094 0.000 1.112 98 L HN 0.292 nan 8.230 nan 0.000 0.465 99 L N 1.968 123.209 121.223 0.030 0.000 2.693 99 L HA 0.288 4.630 4.340 0.004 0.000 0.235 99 L C 0.260 177.143 176.870 0.021 0.000 1.127 99 L CA 0.211 55.063 54.840 0.021 0.000 0.914 99 L CB 0.131 42.198 42.059 0.013 0.000 1.193 99 L HN 0.704 nan 8.230 nan 0.000 0.502 100 E N -0.882 119.335 120.200 0.029 0.000 2.429 100 E HA 0.250 4.602 4.350 0.004 0.000 0.276 100 E C -1.282 175.344 176.600 0.042 0.000 0.953 100 E CA -1.046 55.371 56.400 0.029 0.000 0.787 100 E CB 1.591 31.306 29.700 0.026 0.000 1.307 100 E HN -0.116 nan 8.360 nan 0.000 0.458 101 D N 1.223 121.645 120.400 0.036 0.000 2.488 101 D HA 0.156 4.798 4.640 0.004 0.000 0.238 101 D C -0.332 176.020 176.300 0.086 0.000 1.138 101 D CA 0.278 54.306 54.000 0.047 0.000 0.873 101 D CB 0.697 41.514 40.800 0.028 0.000 1.183 101 D HN 0.468 nan 8.370 nan 0.000 0.458 102 A N 4.089 126.998 122.820 0.149 0.000 2.477 102 A HA 0.372 4.694 4.320 0.004 0.000 0.246 102 A C -1.800 175.887 177.584 0.171 0.000 1.078 102 A CA -0.879 51.285 52.037 0.213 0.000 0.770 102 A CB -0.174 19.101 19.000 0.458 0.000 1.011 102 A HN 0.388 nan 8.150 nan 0.000 0.494 103 P HA 0.177 nan 4.420 nan 0.000 0.276 103 P C 0.508 177.878 177.300 0.117 0.000 1.261 103 P CA -0.563 62.594 63.100 0.094 0.000 0.800 103 P CB 0.560 32.295 31.700 0.058 0.000 1.066 104 L N -0.644 120.635 121.223 0.093 0.000 2.376 104 L HA 0.039 4.381 4.340 0.004 0.000 0.219 104 L C 1.467 178.376 176.870 0.065 0.000 1.133 104 L CA 1.454 56.352 54.840 0.097 0.000 0.816 104 L CB -1.559 40.545 42.059 0.075 0.000 0.933 104 L HN 0.596 nan 8.230 nan 0.000 0.449 108 E N 1.060 121.236 120.200 -0.040 0.000 2.274 108 E HA 0.454 4.806 4.350 0.004 0.000 0.269 108 E C -0.602 175.974 176.600 -0.041 0.000 0.891 108 E CA -0.101 56.273 56.400 -0.044 0.000 0.784 108 E CB 1.129 30.792 29.700 -0.061 0.000 1.225 108 E HN 0.722 nan 8.360 nan 0.000 0.412 109 D N 2.255 122.636 120.400 -0.032 0.000 2.837 109 D HA -0.191 4.451 4.640 0.004 0.000 0.230 109 D C 0.412 176.697 176.300 -0.025 0.000 1.152 109 D CA 1.650 55.634 54.000 -0.027 0.000 0.736 109 D CB -0.647 40.135 40.800 -0.030 0.000 1.084 109 D HN 0.794 nan 8.370 nan 0.000 0.429 110 E N -2.649 117.537 120.200 -0.023 0.000 3.916 110 E HA -0.234 4.119 4.350 0.004 0.000 0.331 110 E C 0.037 176.623 176.600 -0.023 0.000 0.729 110 E CA 1.097 57.485 56.400 -0.020 0.000 1.222 110 E CB -1.220 28.470 29.700 -0.016 0.000 1.633 110 E HN 0.555 nan 8.360 nan 0.000 0.437 111 K N 1.021 121.403 120.400 -0.030 0.000 2.234 111 K HA 0.406 4.728 4.320 0.004 0.000 0.277 111 K C 0.339 176.918 176.600 -0.035 0.000 1.038 111 K CA -0.397 55.869 56.287 -0.034 0.000 0.888 111 K CB 1.651 34.125 32.500 -0.043 0.000 1.091 111 K HN -0.026 nan 8.250 nan 0.000 0.467 112 R N 2.495 122.978 120.500 -0.029 0.000 2.349 112 R HA 0.138 4.481 4.340 0.004 0.000 0.299 112 R C -0.626 175.656 176.300 -0.030 0.000 1.027 112 R CA -0.067 56.017 56.100 -0.025 0.000 0.958 112 R CB 0.786 31.076 30.300 -0.016 0.000 1.047 112 R HN 0.583 nan 8.270 nan 0.000 0.468 113 Q N 3.489 123.270 119.800 -0.030 0.000 2.397 113 Q HA 0.427 4.769 4.340 0.004 0.000 0.275 113 Q C -2.432 173.555 176.000 -0.022 0.000 1.090 113 Q CA -2.268 53.516 55.803 -0.033 0.000 0.809 113 Q CB 2.567 31.279 28.738 -0.044 0.000 1.362 113 Q HN 0.483 nan 8.270 nan 0.000 0.431 114 P HA 0.161 nan 4.420 nan 0.000 0.275 114 P C -0.888 176.409 177.300 -0.005 0.000 1.228 114 P CA -0.395 62.704 63.100 -0.001 0.000 0.786 114 P CB 0.580 32.284 31.700 0.007 0.000 0.927 115 C N 2.649 121.949 119.300 0.001 0.000 2.415 115 C HA 0.344 4.806 4.460 0.004 0.000 0.369 115 C C 0.586 175.565 174.990 -0.018 0.000 1.279 115 C CA -0.044 58.946 59.018 -0.047 0.000 1.886 115 C CB -0.934 26.792 27.740 -0.025 0.000 2.468 115 C HN 0.529 nan 8.230 nan 0.000 0.553 116 E N 1.216 121.363 120.200 -0.088 0.000 2.288 116 E HA 0.358 4.710 4.350 0.004 0.000 0.268 116 E C -1.657 174.838 176.600 -0.175 0.000 0.885 116 E CA -0.467 55.936 56.400 0.005 0.000 0.767 116 E CB 1.739 31.518 29.700 0.132 0.000 1.220 116 E HN 0.626 nan 8.360 nan 0.000 0.427 117 W N 2.956 124.264 121.300 0.013 0.000 2.361 117 W HA 0.404 5.066 4.660 0.003 0.000 0.314 117 W C -0.646 175.847 176.519 -0.045 0.000 1.041 117 W CA -0.448 56.889 57.345 -0.014 0.000 1.241 117 W CB 0.854 30.312 29.460 -0.003 0.000 1.279 117 W HN 0.196 nan 8.180 nan 0.000 0.436 118 I N 2.610 123.224 120.570 0.074 0.000 2.433 118 I HA 0.119 4.291 4.170 0.004 0.000 0.292 118 I C 0.071 176.183 176.117 -0.009 0.000 1.001 118 I CA -1.073 60.209 61.300 -0.030 0.000 1.119 118 I CB 1.294 39.169 38.000 -0.208 0.000 1.289 118 I HN 0.422 nan 8.210 nan 0.000 0.438 119 D N 4.328 124.731 120.400 0.005 0.000 2.443 119 D HA 0.076 4.718 4.640 0.004 0.000 0.239 119 D C 1.318 177.573 176.300 -0.075 0.000 1.136 119 D CA -0.067 53.941 54.000 0.013 0.000 0.879 119 D CB 1.089 41.939 40.800 0.084 0.000 1.195 119 D HN 0.436 nan 8.370 nan 0.000 0.443 120 L N 2.360 123.449 121.223 -0.223 0.000 2.079 120 L HA -0.149 4.193 4.340 0.004 0.000 0.210 120 L C 1.230 178.041 176.870 -0.099 0.000 1.081 120 L CA 1.084 55.779 54.840 -0.240 0.000 0.752 120 L CB -0.292 41.484 42.059 -0.472 0.000 0.896 120 L HN 0.586 nan 8.230 nan 0.000 0.433 121 D N -0.518 119.877 120.400 -0.008 0.000 2.340 121 D HA -0.037 4.605 4.640 0.004 0.000 0.220 121 D C 1.580 177.884 176.300 0.007 0.000 1.039 121 D CA 0.503 54.527 54.000 0.039 0.000 0.866 121 D CB 0.278 41.148 40.800 0.115 0.000 0.913 121 D HN 0.223 nan 8.370 nan 0.000 0.523 122 K N 0.108 120.496 120.400 -0.021 0.000 2.358 122 K HA 0.214 4.536 4.320 0.004 0.000 0.200 122 K C 1.991 178.538 176.600 -0.088 0.000 1.030 122 K CA -0.146 56.115 56.287 -0.042 0.000 1.097 122 K CB 0.607 33.085 32.500 -0.036 0.000 0.862 122 K HN 0.178 nan 8.250 nan 0.000 0.534 123 L N 1.789 122.949 121.223 -0.105 0.000 2.127 123 L HA -0.235 4.107 4.340 0.004 0.000 0.211 123 L C 2.500 179.295 176.870 -0.124 0.000 1.089 123 L CA 1.443 56.195 54.840 -0.147 0.000 0.757 123 L CB -0.598 41.373 42.059 -0.147 0.000 0.899 123 L HN 0.283 nan 8.230 nan 0.000 0.434 124 Q N 0.041 119.791 119.800 -0.084 0.000 2.364 124 Q HA -0.199 4.144 4.340 0.004 0.000 0.209 124 Q C 0.909 176.874 176.000 -0.060 0.000 0.977 124 Q CA 1.831 57.595 55.803 -0.065 0.000 0.885 124 Q CB -0.511 28.204 28.738 -0.039 0.000 0.941 124 Q HN 0.625 nan 8.270 nan 0.000 0.464 125 N N 0.810 119.470 118.700 -0.068 0.000 2.203 125 N HA 0.258 5.000 4.740 0.004 0.000 0.207 125 N C -0.193 175.279 175.510 -0.063 0.000 1.130 125 N CA -0.235 52.783 53.050 -0.054 0.000 0.861 125 N CB 0.534 38.997 38.487 -0.041 0.000 1.005 125 N HN 0.390 nan 8.380 nan 0.000 0.507 126 I N -3.204 117.307 120.570 -0.100 0.000 2.957 126 I HA 0.337 4.509 4.170 0.004 0.000 0.310 126 I C -0.500 175.591 176.117 -0.045 0.000 1.063 126 I CA -1.067 60.178 61.300 -0.093 0.000 1.033 126 I CB 1.694 39.493 38.000 -0.336 0.000 1.230 126 I HN -0.236 nan 8.210 nan 0.000 0.447 127 Q N 2.944 122.780 119.800 0.060 0.000 3.184 127 Q HA 0.276 4.618 4.340 0.004 0.000 0.288 127 Q C -0.879 175.102 176.000 -0.031 0.000 1.412 127 Q CA -0.491 55.316 55.803 0.008 0.000 0.991 127 Q CB 0.372 29.110 28.738 0.001 0.000 1.688 127 Q HN 0.465 nan 8.270 nan 0.000 0.554 128 L N 1.310 122.477 121.223 -0.095 0.000 2.349 128 L HA 0.276 4.618 4.340 0.004 0.000 0.275 128 L C -0.800 175.937 176.870 -0.222 0.000 1.115 128 L CA -0.133 54.611 54.840 -0.160 0.000 0.820 128 L CB 1.235 43.185 42.059 -0.181 0.000 1.135 128 L HN 0.021 nan 8.230 nan 0.000 0.445 129 V N 6.810 126.536 119.914 -0.315 0.000 2.540 129 V HA 0.514 4.637 4.120 0.004 0.000 0.302 129 V C -2.173 173.843 176.094 -0.130 0.000 1.035 129 V CA -1.419 60.731 62.300 -0.250 0.000 0.873 129 V CB 1.732 33.344 31.823 -0.352 0.000 0.992 129 V HN 0.765 nan 8.190 nan 0.000 0.428 130 P HA 0.147 nan 4.420 nan 0.000 0.275 130 P C 0.846 178.062 177.300 -0.140 0.000 1.227 130 P CA 0.139 63.226 63.100 -0.022 0.000 0.781 130 P CB 1.747 33.568 31.700 0.202 0.000 0.906 131 V N 3.838 123.707 119.914 -0.075 0.000 2.490 131 V HA -0.246 3.876 4.120 0.004 0.000 0.250 131 V C 2.061 178.078 176.094 -0.128 0.000 1.061 131 V CA 1.946 64.186 62.300 -0.101 0.000 1.064 131 V CB -1.484 30.308 31.823 -0.050 0.000 0.670 131 V HN 0.593 nan 8.190 nan 0.000 0.461 132 F N -0.498 119.365 119.950 -0.144 0.000 2.250 132 F HA -0.126 4.403 4.527 0.003 0.000 0.301 132 F C 1.756 177.427 175.800 -0.216 0.000 1.077 132 F CA 1.542 59.431 58.000 -0.185 0.000 1.348 132 F CB -0.907 37.946 39.000 -0.246 0.000 1.040 132 F HN 0.131 nan 8.300 nan 0.000 0.509 133 L N 0.582 121.132 121.223 -1.122 0.000 2.191 133 L HA -0.149 4.193 4.340 0.004 0.000 0.212 133 L C 2.445 179.090 176.870 -0.375 0.000 1.103 133 L CA 1.256 55.557 54.840 -0.898 0.000 0.769 133 L CB -0.702 40.904 42.059 -0.754 0.000 0.908 133 L HN 0.168 nan 8.230 nan 0.000 0.438 134 K N -0.456 119.780 120.400 -0.272 0.000 2.152 134 K HA -0.172 4.150 4.320 0.004 0.000 0.206 134 K C 1.968 178.511 176.600 -0.095 0.000 1.048 134 K CA 1.981 58.173 56.287 -0.158 0.000 0.933 134 K CB -0.156 32.269 32.500 -0.126 0.000 0.721 134 K HN 0.517 nan 8.250 nan 0.000 0.447 135 T N -3.227 111.283 114.554 -0.074 0.000 3.026 135 T HA 0.259 4.611 4.350 0.004 0.000 0.245 135 T C 2.086 176.810 174.700 0.040 0.000 1.004 135 T CA 0.214 62.309 62.100 -0.007 0.000 1.069 135 T CB 0.082 68.957 68.868 0.012 0.000 1.005 135 T HN 0.070 nan 8.240 nan 0.000 0.472 136 A N 1.483 124.315 122.820 0.020 0.000 1.933 136 A HA 0.163 4.486 4.320 0.004 0.000 0.218 136 A C 2.248 180.020 177.584 0.314 0.000 1.175 136 A CA 1.363 53.492 52.037 0.153 0.000 0.628 136 A CB -0.837 18.174 19.000 0.019 0.000 0.814 136 A HN 0.404 nan 8.150 nan 0.000 0.444 137 L N 0.516 121.823 121.223 0.141 0.000 2.023 137 L HA 0.009 4.351 4.340 0.004 0.000 0.205 137 L C -0.638 176.340 176.870 0.180 0.000 1.073 137 L CA 2.211 57.165 54.840 0.190 0.000 0.745 137 L CB -1.106 40.972 42.059 0.032 0.000 0.900 137 L HN 0.208 nan 8.230 nan 0.000 0.435 138 P HA -0.122 nan 4.420 nan 0.000 0.220 138 P C 0.370 177.763 177.300 0.156 0.000 1.148 138 P CA 1.332 64.492 63.100 0.099 0.000 0.803 138 P CB -0.070 31.660 31.700 0.050 0.000 0.782 139 D N -2.023 118.484 120.400 0.177 0.000 2.349 139 D HA -0.025 4.617 4.640 0.004 0.000 0.224 139 D C 0.425 176.865 176.300 0.233 0.000 1.029 139 D CA -0.017 54.086 54.000 0.172 0.000 0.879 139 D CB -0.600 40.287 40.800 0.144 0.000 0.906 139 D HN 0.181 nan 8.370 nan 0.000 0.528 140 W N 2.003 123.373 121.300 0.117 0.000 2.223 140 W HA 0.024 4.686 4.660 0.002 0.000 0.334 140 W C 0.884 177.434 176.519 0.053 0.000 1.334 140 W CA 0.339 57.747 57.345 0.104 0.000 1.246 140 W CB 0.547 30.056 29.460 0.082 0.000 1.184 140 W HN -0.096 nan 8.180 nan 0.000 0.563 141 E N 3.144 123.019 120.200 -0.541 0.000 2.624 141 E HA 0.213 4.565 4.350 0.004 0.000 0.210 141 E C 1.243 177.376 176.600 -0.777 0.000 0.997 141 E CA 0.415 56.531 56.400 -0.475 0.000 0.999 141 E CB 0.440 29.973 29.700 -0.278 0.000 1.040 141 E HN 0.877 nan 8.360 nan 0.000 0.469 142 G N 2.081 109.874 108.800 -1.678 0.000 2.175 142 G HA2 -0.305 3.657 3.960 0.004 0.000 0.244 142 G HA3 -0.305 3.657 3.960 0.004 0.000 0.244 142 G C 0.229 174.527 174.900 -1.004 0.000 0.982 142 G CA 0.420 44.659 45.100 -1.435 0.000 0.641 142 G HN 0.274 nan 8.290 nan 0.000 0.527 143 Q N 0.422 119.662 119.800 -0.935 0.000 2.316 143 Q HA 0.710 5.053 4.340 0.004 0.000 0.264 143 Q C 0.188 176.150 176.000 -0.063 0.000 0.987 143 Q CA -1.048 54.554 55.803 -0.336 0.000 0.852 143 Q CB 1.293 29.894 28.738 -0.229 0.000 1.287 143 Q HN 0.805 nan 8.270 nan 0.000 0.448 144 L N 3.881 125.171 121.223 0.111 0.000 2.601 144 L HA 0.143 4.485 4.340 0.004 0.000 0.277 144 L C -0.837 176.123 176.870 0.149 0.000 1.219 144 L CA 1.321 56.261 54.840 0.168 0.000 0.915 144 L CB 0.160 42.272 42.059 0.088 0.000 1.160 144 L HN 0.731 nan 8.230 nan 0.000 0.494 145 R N 4.073 124.709 120.500 0.226 0.000 2.637 145 R HA 0.328 4.670 4.340 0.004 0.000 0.291 145 R C -0.927 175.508 176.300 0.225 0.000 0.963 145 R CA -0.831 55.426 56.100 0.262 0.000 0.901 145 R CB 1.423 31.986 30.300 0.437 0.000 1.160 145 R HN 0.747 nan 8.270 nan 0.000 0.457 146 H N 4.040 123.118 119.070 0.014 0.000 2.562 146 H HA 0.286 4.845 4.556 0.005 0.000 0.314 146 H C -0.692 174.528 175.328 -0.180 0.000 1.079 146 H CA -0.588 55.394 56.048 -0.111 0.000 1.349 146 H CB 0.743 30.445 29.762 -0.100 0.000 1.432 146 H HN 0.251 nan 8.280 nan 0.000 0.479 147 I N 5.189 125.520 120.570 -0.399 0.000 2.509 147 I HA 0.151 4.323 4.170 0.004 0.000 0.293 147 I C -0.440 175.239 176.117 -0.731 0.000 1.020 147 I CA -0.575 60.362 61.300 -0.605 0.000 1.088 147 I CB 1.653 39.088 38.000 -0.942 0.000 1.267 147 I HN 0.756 nan 8.210 nan 0.000 0.430 148 H N 4.859 123.661 119.070 -0.446 0.000 2.481 148 H HA 0.584 5.142 4.556 0.004 0.000 0.333 148 H C -0.909 174.268 175.328 -0.252 0.000 1.066 148 H CA -0.519 55.347 56.048 -0.304 0.000 1.209 148 H CB 2.168 31.783 29.762 -0.244 0.000 1.445 148 H HN 0.326 nan 8.280 nan 0.000 0.488 149 L N 3.953 125.134 121.223 -0.070 0.000 2.376 149 L HA 0.390 4.732 4.340 0.004 0.000 0.275 149 L C -0.871 176.035 176.870 0.059 0.000 0.987 149 L CA -0.380 54.445 54.840 -0.025 0.000 0.828 149 L CB 1.140 43.177 42.059 -0.036 0.000 1.249 149 L HN 0.813 nan 8.230 nan 0.000 0.409 150 E N 2.777 123.009 120.200 0.054 0.000 2.367 150 E HA 0.429 4.781 4.350 0.004 0.000 0.273 150 E C -1.110 175.535 176.600 0.076 0.000 0.903 150 E CA -0.918 55.528 56.400 0.077 0.000 0.764 150 E CB 1.968 31.689 29.700 0.035 0.000 1.252 150 E HN 0.589 nan 8.360 nan 0.000 0.446 151 E N 0.000 120.269 120.200 0.115 0.000 2.725 151 E HA 0.000 4.352 4.350 0.004 0.000 0.291 151 E CA 0.000 56.458 56.400 0.097 0.000 0.976 151 E CB 0.000 29.792 29.700 0.153 0.000 0.812 151 E HN 0.000 nan 8.360 nan 0.000 0.440