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 2wdi_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGVTID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVVA 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 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 K N 3.709 124.109 120.400 0.001 0.000 2.350 2 K HA 0.603 4.923 4.320 -0.000 0.000 0.279 2 K C -0.356 176.236 176.600 -0.013 0.000 1.027 2 K CA -0.296 55.988 56.287 -0.005 0.000 0.969 2 K CB 1.028 33.526 32.500 -0.004 0.000 0.954 2 K HN 0.595 nan 8.250 nan 0.000 0.474 3 V N -0.758 119.143 119.914 -0.021 0.000 3.087 3 V HA 0.532 4.652 4.120 -0.000 0.000 0.306 3 V C -0.471 175.605 176.094 -0.029 0.000 1.187 3 V CA -1.199 61.083 62.300 -0.030 0.000 0.999 3 V CB 1.868 33.662 31.823 -0.048 0.000 1.049 3 V HN 0.619 nan 8.190 nan 0.000 0.431 4 I N 3.609 124.162 120.570 -0.029 0.000 2.304 4 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 4 I C -0.400 175.697 176.117 -0.034 0.000 1.018 4 I CA -0.446 60.838 61.300 -0.027 0.000 1.260 4 I CB 1.347 39.334 38.000 -0.022 0.000 1.390 4 I HN 0.528 nan 8.210 nan 0.000 0.475 5 L N 7.113 128.317 121.223 -0.032 0.000 2.472 5 L HA 0.332 4.671 4.340 -0.000 0.000 0.260 5 L C 0.579 177.430 176.870 -0.031 0.000 1.209 5 L CA 0.400 55.219 54.840 -0.036 0.000 0.817 5 L CB 0.175 42.217 42.059 -0.029 0.000 1.106 5 L HN 0.497 nan 8.230 nan 0.000 0.479 6 L N -0.854 120.349 121.223 -0.034 0.000 2.756 6 L HA 0.396 4.736 4.340 -0.000 0.000 0.220 6 L C 0.002 176.858 176.870 -0.024 0.000 1.797 6 L CA -0.807 54.015 54.840 -0.030 0.000 2.814 6 L CB -0.289 41.749 42.059 -0.036 0.000 2.634 6 L HN 0.498 nan 8.230 nan 0.000 0.723 7 E N 4.047 124.231 120.200 -0.026 0.000 3.306 7 E HA -0.072 4.278 4.350 -0.000 0.000 0.230 7 E C -2.216 174.379 176.600 -0.009 0.000 0.992 7 E CA -0.819 55.570 56.400 -0.017 0.000 0.938 7 E CB -0.644 29.043 29.700 -0.021 0.000 0.904 7 E HN 0.047 nan 8.360 nan 0.000 0.568 8 P HA -0.074 nan 4.420 nan 0.000 0.267 8 P C -0.495 176.814 177.300 0.015 0.000 1.195 8 P CA 0.544 63.646 63.100 0.003 0.000 0.773 8 P CB 0.563 32.264 31.700 0.002 0.000 0.837 9 L N -0.202 121.034 121.223 0.022 0.000 2.277 9 L HA 0.491 4.831 4.340 -0.000 0.000 0.254 9 L C 0.473 177.367 176.870 0.039 0.000 1.044 9 L CA -1.196 53.668 54.840 0.041 0.000 0.842 9 L CB 1.492 43.588 42.059 0.062 0.000 1.422 9 L HN 0.297 nan 8.230 nan 0.000 0.422 10 E N 1.106 121.334 120.200 0.048 0.000 2.301 10 E HA 0.099 4.449 4.350 -0.000 0.000 0.275 10 E C -0.277 176.350 176.600 0.046 0.000 1.030 10 E CA -0.039 56.385 56.400 0.039 0.000 0.852 10 E CB 1.044 30.765 29.700 0.036 0.000 1.060 10 E HN 0.636 nan 8.360 nan 0.000 0.401 11 N N 2.007 120.728 118.700 0.035 0.000 2.818 11 N HA -0.232 4.508 4.740 -0.000 0.000 0.250 11 N C -1.181 174.355 175.510 0.043 0.000 1.108 11 N CA 1.384 54.455 53.050 0.036 0.000 0.745 11 N CB -1.680 36.831 38.487 0.040 0.000 1.104 11 N HN 0.529 nan 8.380 nan 0.000 0.557 12 L N -5.765 115.479 121.223 0.036 0.000 5.535 12 L HA 0.554 4.894 4.340 -0.000 0.000 0.238 12 L C -0.170 176.715 176.870 0.024 0.000 1.179 12 L CA -0.499 54.359 54.840 0.030 0.000 0.842 12 L CB 0.008 42.091 42.059 0.039 0.000 1.542 12 L HN 0.109 nan 8.230 nan 0.000 0.313 13 G N 0.954 109.763 108.800 0.015 0.000 2.677 13 G HA2 0.622 4.582 3.960 -0.000 0.000 0.283 13 G HA3 0.622 4.582 3.960 -0.000 0.000 0.283 13 G C -1.556 173.345 174.900 0.003 0.000 1.221 13 G CA 0.139 45.245 45.100 0.010 0.000 0.851 13 G HN 0.972 nan 8.290 nan 0.000 0.504 14 D N 0.112 120.513 120.400 0.002 0.000 5.148 14 D HA -0.113 4.527 4.640 -0.000 0.000 0.234 14 D C 1.072 177.369 176.300 -0.006 0.000 1.348 14 D CA 0.949 54.947 54.000 -0.002 0.000 1.228 14 D CB -1.169 39.629 40.800 -0.002 0.000 0.664 14 D HN 1.350 nan 8.370 nan 0.000 0.328 15 V N 0.501 120.410 119.914 -0.008 0.000 3.708 15 V HA 0.256 4.376 4.120 -0.000 0.000 0.296 15 V C 1.990 178.076 176.094 -0.013 0.000 1.174 15 V CA 1.244 63.536 62.300 -0.012 0.000 1.296 15 V CB 0.261 32.076 31.823 -0.013 0.000 1.086 15 V HN 1.477 nan 8.190 nan 0.000 0.502 16 G N 0.343 109.133 108.800 -0.016 0.000 2.317 16 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.265 16 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.265 16 G C 0.514 175.406 174.900 -0.013 0.000 0.983 16 G CA 1.302 46.393 45.100 -0.015 0.000 0.641 16 G HN 1.643 nan 8.290 nan 0.000 0.556 17 Q N -0.198 119.595 119.800 -0.012 0.000 2.394 17 Q HA 0.495 4.835 4.340 -0.000 0.000 0.248 17 Q C -0.342 175.650 176.000 -0.012 0.000 0.992 17 Q CA -0.260 55.537 55.803 -0.010 0.000 0.888 17 Q CB 1.064 29.798 28.738 -0.007 0.000 1.257 17 Q HN 0.284 nan 8.270 nan 0.000 0.462 18 V N 5.313 125.222 119.914 -0.009 0.000 2.276 18 V HA 0.300 4.420 4.120 -0.000 0.000 0.268 18 V C -0.484 175.606 176.094 -0.007 0.000 1.032 18 V CA -0.477 61.817 62.300 -0.010 0.000 0.810 18 V CB 0.980 32.798 31.823 -0.009 0.000 1.060 18 V HN 0.652 nan 8.190 nan 0.000 0.446 19 V N 4.387 124.296 119.914 -0.008 0.000 3.093 19 V HA 0.778 4.898 4.120 -0.000 0.000 0.320 19 V C -0.866 175.225 176.094 -0.004 0.000 1.093 19 V CA -0.380 61.919 62.300 -0.001 0.000 1.016 19 V CB 2.433 34.258 31.823 0.003 0.000 1.096 19 V HN 0.924 nan 8.190 nan 0.000 0.452 20 D N 2.451 122.855 120.400 0.006 0.000 2.423 20 D HA 0.658 5.298 4.640 -0.000 0.000 0.235 20 D C -0.500 175.817 176.300 0.029 0.000 1.011 20 D CA -0.366 53.640 54.000 0.009 0.000 0.963 20 D CB 1.822 42.630 40.800 0.012 0.000 1.349 20 D HN 0.812 nan 8.370 nan 0.000 0.508 21 V N -3.264 116.672 119.914 0.037 0.000 3.181 21 V HA 0.603 4.723 4.120 -0.000 0.000 0.308 21 V C -0.574 175.578 176.094 0.097 0.000 1.214 21 V CA -1.420 60.937 62.300 0.096 0.000 1.053 21 V CB 1.255 33.148 31.823 0.118 0.000 1.069 21 V HN 0.492 nan 8.190 nan 0.000 0.441 22 K N 1.960 122.441 120.400 0.135 0.000 2.416 22 K HA 0.282 4.602 4.320 -0.000 0.000 0.283 22 K C -1.927 174.742 176.600 0.116 0.000 1.037 22 K CA -1.002 55.344 56.287 0.098 0.000 0.995 22 K CB 0.886 33.433 32.500 0.079 0.000 0.938 22 K HN 0.493 nan 8.250 nan 0.000 0.475 23 P HA -0.311 nan 4.420 nan 0.000 0.219 23 P C 1.336 178.691 177.300 0.092 0.000 1.161 23 P CA 1.807 64.946 63.100 0.065 0.000 0.909 23 P CB 0.042 31.767 31.700 0.043 0.000 0.793 24 G N -1.764 107.089 108.800 0.089 0.000 2.547 24 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.221 24 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.221 24 G C 1.567 176.572 174.900 0.174 0.000 1.140 24 G CA 1.107 46.265 45.100 0.098 0.000 0.760 24 G HN 0.338 nan 8.290 nan 0.000 0.583 25 Y N 1.416 121.731 120.300 0.026 0.000 2.114 25 Y HA -0.064 4.486 4.550 -0.000 0.000 0.284 25 Y C 3.106 179.059 175.900 0.089 0.000 1.143 25 Y CA 1.092 59.217 58.100 0.042 0.000 1.135 25 Y CB -0.079 38.391 38.460 0.018 0.000 0.980 25 Y HN 0.312 nan 8.280 nan 0.000 0.499 26 A N 0.919 123.798 122.820 0.099 0.000 1.858 26 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 26 A C 2.132 179.737 177.584 0.035 0.000 1.190 26 A CA 1.700 53.724 52.037 -0.022 0.000 0.617 26 A CB -0.738 18.246 19.000 -0.026 0.000 0.827 26 A HN 0.474 nan 8.150 nan 0.000 0.443 27 R N -0.545 119.991 120.500 0.059 0.000 2.241 27 R HA -0.039 4.301 4.340 -0.000 0.000 0.224 27 R C 0.742 177.086 176.300 0.073 0.000 1.101 27 R CA 1.187 57.318 56.100 0.052 0.000 0.995 27 R CB -0.150 30.178 30.300 0.047 0.000 0.870 27 R HN 0.523 nan 8.270 nan 0.000 0.463 28 N N -1.636 117.140 118.700 0.127 0.000 2.210 28 N HA -0.011 4.729 4.740 -0.000 0.000 0.203 28 N C 0.357 176.002 175.510 0.225 0.000 1.175 28 N CA 0.374 53.512 53.050 0.146 0.000 0.894 28 N CB 0.675 39.246 38.487 0.139 0.000 1.041 28 N HN 0.172 nan 8.380 nan 0.000 0.506 29 Y N 0.749 121.106 120.300 0.094 0.000 3.105 29 Y HA 0.299 4.849 4.550 -0.000 0.000 0.216 29 Y C 1.943 177.845 175.900 0.003 0.000 0.943 29 Y CA 0.057 58.215 58.100 0.097 0.000 1.535 29 Y CB -0.396 38.227 38.460 0.271 0.000 1.475 29 Y HN -0.267 nan 8.280 nan 0.000 0.435 30 L N 0.173 121.418 121.223 0.038 0.000 1.990 30 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 30 L C 2.104 178.897 176.870 -0.128 0.000 1.072 30 L CA 1.575 56.331 54.840 -0.141 0.000 0.755 30 L CB -0.857 41.074 42.059 -0.213 0.000 0.889 30 L HN 0.305 nan 8.230 nan 0.000 0.432 31 L N -0.646 120.534 121.223 -0.072 0.000 2.023 31 L HA -0.059 4.281 4.340 -0.000 0.000 0.205 31 L C -0.070 176.764 176.870 -0.061 0.000 1.073 31 L CA 1.898 56.704 54.840 -0.057 0.000 0.745 31 L CB -1.962 40.080 42.059 -0.028 0.000 0.900 31 L HN 0.102 nan 8.230 nan 0.000 0.435 32 P HA -0.114 nan 4.420 nan 0.000 0.218 32 P C 1.089 178.334 177.300 -0.092 0.000 1.149 32 P CA 1.228 64.300 63.100 -0.047 0.000 0.817 32 P CB 0.022 31.714 31.700 -0.013 0.000 0.785 33 R N -1.308 119.090 120.500 -0.170 0.000 2.320 33 R HA 0.221 4.561 4.340 -0.000 0.000 0.211 33 R C 1.202 177.399 176.300 -0.171 0.000 0.931 33 R CA 0.619 56.584 56.100 -0.225 0.000 1.071 33 R CB -0.600 29.421 30.300 -0.465 0.000 1.025 33 R HN 0.147 nan 8.270 nan 0.000 0.495 34 G N 1.557 110.283 108.800 -0.125 0.000 2.200 34 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.267 34 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.267 34 G C 0.664 175.506 174.900 -0.097 0.000 0.993 34 G CA 0.340 45.384 45.100 -0.093 0.000 0.701 34 G HN 0.363 nan 8.290 nan 0.000 0.524 35 L N -0.786 120.357 121.223 -0.133 0.000 2.627 35 L HA 0.556 4.896 4.340 -0.000 0.000 0.233 35 L C 1.234 178.052 176.870 -0.088 0.000 1.144 35 L CA 0.689 55.462 54.840 -0.112 0.000 0.892 35 L CB -0.680 41.293 42.059 -0.143 0.000 1.039 35 L HN 0.752 nan 8.230 nan 0.000 0.442 36 A N -0.907 121.863 122.820 -0.084 0.000 2.456 36 A HA 0.715 5.035 4.320 -0.000 0.000 0.294 36 A C -1.361 176.188 177.584 -0.059 0.000 1.057 36 A CA -0.485 51.510 52.037 -0.070 0.000 0.623 36 A CB 1.189 20.138 19.000 -0.085 0.000 1.338 36 A HN -0.210 nan 8.150 nan 0.000 0.464 37 V N -0.221 119.664 119.914 -0.048 0.000 3.114 37 V HA 0.534 4.654 4.120 -0.000 0.000 0.308 37 V C -0.976 175.098 176.094 -0.032 0.000 1.168 37 V CA -0.799 61.478 62.300 -0.037 0.000 1.015 37 V CB 1.766 33.571 31.823 -0.030 0.000 1.050 37 V HN 0.874 nan 8.190 nan 0.000 0.433 38 L N 1.700 122.908 121.223 -0.025 0.000 2.453 38 L HA 0.429 4.769 4.340 -0.000 0.000 0.272 38 L C 1.213 178.073 176.870 -0.017 0.000 1.182 38 L CA 0.520 55.348 54.840 -0.019 0.000 0.858 38 L CB -0.018 42.032 42.059 -0.014 0.000 1.120 38 L HN 0.820 nan 8.230 nan 0.000 0.474 39 A N 1.272 124.084 122.820 -0.015 0.000 2.426 39 A HA 0.194 4.514 4.320 -0.000 0.000 0.247 39 A C 0.907 178.485 177.584 -0.009 0.000 1.389 39 A CA -0.053 51.976 52.037 -0.012 0.000 1.129 39 A CB -1.593 17.401 19.000 -0.011 0.000 0.928 39 A HN 0.804 nan 8.150 nan 0.000 0.557 40 T N -2.401 112.147 114.554 -0.009 0.000 2.928 40 T HA 0.103 4.453 4.350 -0.000 0.000 0.305 40 T C 0.722 175.418 174.700 -0.007 0.000 1.035 40 T CA 0.037 62.133 62.100 -0.007 0.000 1.145 40 T CB 0.564 69.428 68.868 -0.007 0.000 0.963 40 T HN 0.541 nan 8.240 nan 0.000 0.545 41 E N 1.600 121.797 120.200 -0.005 0.000 2.339 41 E HA -0.183 4.167 4.350 -0.000 0.000 0.201 41 E C 1.917 178.513 176.600 -0.006 0.000 1.015 41 E CA 1.083 57.479 56.400 -0.005 0.000 0.841 41 E CB -0.093 29.605 29.700 -0.004 0.000 0.754 41 E HN 0.761 nan 8.360 nan 0.000 0.508 42 S N 2.303 117.999 115.700 -0.006 0.000 2.455 42 S HA -0.150 4.320 4.470 -0.000 0.000 0.199 42 S C 1.515 176.111 174.600 -0.008 0.000 1.169 42 S CA 1.329 59.525 58.200 -0.007 0.000 1.503 42 S CB -0.297 62.899 63.200 -0.007 0.000 0.960 42 S HN 0.387 nan 8.310 nan 0.000 0.385 43 N N 1.945 120.639 118.700 -0.009 0.000 2.666 43 N HA -0.089 4.651 4.740 -0.000 0.000 0.194 43 N C 1.394 176.898 175.510 -0.011 0.000 1.220 43 N CA 0.413 53.457 53.050 -0.011 0.000 0.928 43 N CB -0.450 38.029 38.487 -0.012 0.000 0.997 43 N HN 0.406 nan 8.380 nan 0.000 0.447 44 L N 1.160 122.377 121.223 -0.010 0.000 2.168 44 L HA 0.034 4.374 4.340 -0.000 0.000 0.203 44 L C 2.324 179.189 176.870 -0.009 0.000 1.078 44 L CA 1.403 56.237 54.840 -0.010 0.000 0.780 44 L CB -0.340 41.714 42.059 -0.008 0.000 0.939 44 L HN 0.193 nan 8.230 nan 0.000 0.451 45 K N -0.726 119.669 120.400 -0.008 0.000 2.186 45 K HA 0.145 4.465 4.320 -0.000 0.000 0.202 45 K C 1.753 178.348 176.600 -0.008 0.000 1.052 45 K CA 0.991 57.274 56.287 -0.007 0.000 0.965 45 K CB -0.599 31.897 32.500 -0.006 0.000 0.746 45 K HN 0.170 nan 8.250 nan 0.000 0.457 46 A N 1.691 124.506 122.820 -0.008 0.000 2.225 46 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 46 A C 2.014 179.592 177.584 -0.010 0.000 1.164 46 A CA 0.857 52.889 52.037 -0.009 0.000 0.710 46 A CB -0.532 18.463 19.000 -0.009 0.000 0.780 46 A HN 0.484 nan 8.150 nan 0.000 0.473 47 L N -1.799 119.418 121.223 -0.010 0.000 2.354 47 L HA 0.070 4.410 4.340 -0.000 0.000 0.212 47 L C 1.928 178.792 176.870 -0.011 0.000 1.091 47 L CA 0.821 55.655 54.840 -0.011 0.000 0.828 47 L CB -0.168 41.884 42.059 -0.012 0.000 0.973 47 L HN 0.147 nan 8.230 nan 0.000 0.461 48 E N 1.067 121.261 120.200 -0.010 0.000 2.085 48 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 48 E C 2.241 178.835 176.600 -0.010 0.000 0.994 48 E CA 1.359 57.754 56.400 -0.009 0.000 0.801 48 E CB -0.564 29.131 29.700 -0.008 0.000 0.743 48 E HN 0.667 nan 8.360 nan 0.000 0.453 49 A N 1.716 124.530 122.820 -0.009 0.000 1.859 49 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 49 A C 2.171 179.749 177.584 -0.010 0.000 1.198 49 A CA 1.890 53.922 52.037 -0.009 0.000 0.629 49 A CB -0.627 18.368 19.000 -0.009 0.000 0.830 49 A HN 0.158 nan 8.150 nan 0.000 0.446 50 R N -1.031 119.463 120.500 -0.011 0.000 2.285 50 R HA 0.014 4.354 4.340 -0.000 0.000 0.213 50 R C 1.563 177.855 176.300 -0.014 0.000 1.068 50 R CA 0.677 56.770 56.100 -0.012 0.000 1.004 50 R CB -0.184 30.108 30.300 -0.013 0.000 0.873 50 R HN 0.447 nan 8.270 nan 0.000 0.467 51 I N 0.801 121.363 120.570 -0.013 0.000 2.494 51 I HA -0.136 4.034 4.170 -0.000 0.000 0.250 51 I C 2.310 178.418 176.117 -0.015 0.000 1.112 51 I CA 1.267 62.558 61.300 -0.014 0.000 1.438 51 I CB -0.356 37.636 38.000 -0.013 0.000 1.111 51 I HN 0.173 nan 8.210 nan 0.000 0.431 52 R N 0.970 121.463 120.500 -0.013 0.000 2.254 52 R HA 0.245 4.585 4.340 -0.000 0.000 0.195 52 R C 1.456 177.748 176.300 -0.013 0.000 0.957 52 R CA 0.799 56.891 56.100 -0.013 0.000 1.024 52 R CB -0.256 30.038 30.300 -0.011 0.000 0.952 52 R HN 0.101 nan 8.270 nan 0.000 0.484 53 A N 1.192 124.004 122.820 -0.013 0.000 2.327 53 A HA 0.049 4.369 4.320 -0.000 0.000 0.228 53 A C 1.213 178.789 177.584 -0.015 0.000 1.275 53 A CA 0.054 52.084 52.037 -0.012 0.000 0.875 53 A CB -0.020 18.974 19.000 -0.011 0.000 0.925 53 A HN 0.496 nan 8.150 nan 0.000 0.493 54 Q N -2.332 117.458 119.800 -0.018 0.000 1.988 54 Q HA 0.347 4.687 4.340 -0.000 0.000 0.202 54 Q C 1.098 177.081 176.000 -0.028 0.000 0.760 54 Q CA 0.718 56.507 55.803 -0.022 0.000 0.940 54 Q CB 0.401 29.126 28.738 -0.022 0.000 1.214 54 Q HN 0.489 nan 8.270 nan 0.000 0.432 55 A N 1.402 124.207 122.820 -0.025 0.000 1.909 55 A HA -0.004 4.316 4.320 -0.000 0.000 0.210 55 A C 1.849 179.417 177.584 -0.027 0.000 1.273 55 A CA 0.971 52.991 52.037 -0.028 0.000 0.654 55 A CB -0.168 18.819 19.000 -0.022 0.000 0.945 55 A HN 0.305 nan 8.150 nan 0.000 0.471 56 K N -0.868 119.520 120.400 -0.020 0.000 2.217 56 K HA -0.014 4.306 4.320 -0.000 0.000 0.202 56 K C 1.669 178.259 176.600 -0.016 0.000 1.051 56 K CA 0.945 57.222 56.287 -0.016 0.000 0.952 56 K CB -0.125 32.368 32.500 -0.011 0.000 0.736 56 K HN 0.089 nan 8.250 nan 0.000 0.453 57 R N 0.596 121.085 120.500 -0.018 0.000 2.148 57 R HA -0.002 4.338 4.340 -0.000 0.000 0.227 57 R C 2.044 178.329 176.300 -0.025 0.000 1.103 57 R CA 0.701 56.790 56.100 -0.017 0.000 0.983 57 R CB -0.617 29.673 30.300 -0.017 0.000 0.874 57 R HN 0.263 nan 8.270 nan 0.000 0.451 58 L N 0.270 121.471 121.223 -0.038 0.000 2.249 58 L HA 0.174 4.514 4.340 -0.000 0.000 0.207 58 L C 1.489 178.323 176.870 -0.060 0.000 1.090 58 L CA 0.969 55.772 54.840 -0.063 0.000 0.802 58 L CB -0.292 41.717 42.059 -0.084 0.000 0.947 58 L HN 0.014 nan 8.230 nan 0.000 0.453 59 A N -1.367 121.430 122.820 -0.037 0.000 2.416 59 A HA 0.068 4.388 4.320 -0.000 0.000 0.252 59 A C 1.615 179.197 177.584 -0.004 0.000 1.353 59 A CA 0.638 52.663 52.037 -0.021 0.000 0.996 59 A CB -0.477 18.514 19.000 -0.016 0.000 0.961 59 A HN 0.415 nan 8.150 nan 0.000 0.523 60 E N -0.261 119.938 120.200 -0.002 0.000 2.406 60 E HA 0.092 4.442 4.350 -0.000 0.000 0.204 60 E C 1.508 178.123 176.600 0.025 0.000 0.820 60 E CA 0.507 56.913 56.400 0.009 0.000 1.136 60 E CB 0.111 29.813 29.700 0.003 0.000 1.129 60 E HN 0.415 nan 8.360 nan 0.000 0.530 61 R N 0.344 120.863 120.500 0.032 0.000 2.313 61 R HA 0.234 4.574 4.340 -0.000 0.000 0.199 61 R C 1.694 178.106 176.300 0.187 0.000 0.958 61 R CA 0.513 56.662 56.100 0.082 0.000 1.047 61 R CB 0.138 30.492 30.300 0.091 0.000 0.955 61 R HN -0.117 nan 8.270 nan 0.000 0.481 62 K N 0.084 120.564 120.400 0.134 0.000 2.435 62 K HA 0.272 4.592 4.320 -0.000 0.000 0.199 62 K C 1.025 177.676 176.600 0.084 0.000 1.153 62 K CA 0.631 57.036 56.287 0.196 0.000 0.974 62 K CB 0.724 33.279 32.500 0.092 0.000 0.997 62 K HN 0.144 nan 8.250 nan 0.000 0.547 63 A N 0.970 123.818 122.820 0.047 0.000 2.307 63 A HA 0.105 4.425 4.320 -0.000 0.000 0.218 63 A C 1.078 178.676 177.584 0.023 0.000 1.228 63 A CA 0.433 52.487 52.037 0.028 0.000 0.857 63 A CB 0.116 19.126 19.000 0.018 0.000 0.897 63 A HN 0.144 nan 8.150 nan 0.000 0.495 64 E N -1.392 118.823 120.200 0.024 0.000 2.474 64 E HA 0.215 4.565 4.350 -0.000 0.000 0.215 64 E C 1.734 178.327 176.600 -0.013 0.000 0.867 64 E CA 0.853 57.259 56.400 0.010 0.000 1.135 64 E CB 0.072 29.777 29.700 0.008 0.000 1.147 64 E HN 0.454 nan 8.360 nan 0.000 0.534 65 A N 1.096 123.901 122.820 -0.025 0.000 2.123 65 A HA -0.018 4.302 4.320 -0.000 0.000 0.214 65 A C 1.826 179.379 177.584 -0.051 0.000 1.152 65 A CA 0.738 52.715 52.037 -0.100 0.000 0.728 65 A CB 0.087 18.967 19.000 -0.200 0.000 0.814 65 A HN -0.045 nan 8.150 nan 0.000 0.464 66 E N -0.219 119.977 120.200 -0.007 0.000 2.364 66 E HA 0.044 4.394 4.350 -0.000 0.000 0.196 66 E C 0.983 177.592 176.600 0.015 0.000 0.990 66 E CA 0.182 56.587 56.400 0.007 0.000 0.886 66 E CB 0.096 29.807 29.700 0.019 0.000 0.866 66 E HN 0.531 nan 8.360 nan 0.000 0.493 67 R N 0.691 121.201 120.500 0.016 0.000 2.480 67 R HA 0.222 4.562 4.340 -0.000 0.000 0.277 67 R C 1.386 177.704 176.300 0.030 0.000 1.008 67 R CA 0.040 56.153 56.100 0.022 0.000 1.090 67 R CB 0.246 30.558 30.300 0.020 0.000 1.234 67 R HN 0.008 nan 8.270 nan 0.000 0.549 68 L N -1.143 120.100 121.223 0.034 0.000 3.520 68 L HA 0.257 4.597 4.340 -0.000 0.000 0.323 68 L C 1.183 178.095 176.870 0.069 0.000 1.246 68 L CA 0.055 54.931 54.840 0.060 0.000 1.085 68 L CB 0.416 42.518 42.059 0.071 0.000 1.477 68 L HN -0.115 nan 8.230 nan 0.000 0.624 69 K N -0.441 119.985 120.400 0.043 0.000 2.344 69 K HA 0.133 4.453 4.320 -0.000 0.000 0.200 69 K C 0.757 177.378 176.600 0.035 0.000 1.132 69 K CA 0.235 56.546 56.287 0.041 0.000 0.935 69 K CB 0.497 33.011 32.500 0.022 0.000 1.089 69 K HN 0.167 nan 8.250 nan 0.000 0.496 70 E N 1.281 121.499 120.200 0.029 0.000 2.511 70 E HA -0.039 4.311 4.350 -0.000 0.000 0.196 70 E C 1.595 178.213 176.600 0.029 0.000 1.066 70 E CA 0.561 56.976 56.400 0.026 0.000 0.871 70 E CB 0.240 29.953 29.700 0.021 0.000 0.863 70 E HN 0.614 nan 8.360 nan 0.000 0.520 71 I N -4.620 115.972 120.570 0.037 0.000 4.079 71 I HA 0.100 4.270 4.170 -0.000 0.000 0.276 71 I C 0.763 176.911 176.117 0.052 0.000 1.146 71 I CA -0.343 60.982 61.300 0.042 0.000 1.324 71 I CB 0.385 38.411 38.000 0.043 0.000 1.638 71 I HN -0.153 nan 8.210 nan 0.000 0.436 72 L N 2.687 123.945 121.223 0.058 0.000 2.934 72 L HA 0.388 4.728 4.340 -0.000 0.000 0.233 72 L C 0.753 177.653 176.870 0.049 0.000 1.358 72 L CA 1.136 56.010 54.840 0.057 0.000 1.233 72 L CB -0.805 41.298 42.059 0.072 0.000 1.594 72 L HN 0.628 nan 8.230 nan 0.000 0.439 73 E N -0.866 119.358 120.200 0.041 0.000 2.652 73 E HA -0.077 4.273 4.350 -0.000 0.000 0.197 73 E C 1.265 177.882 176.600 0.028 0.000 0.936 73 E CA 0.498 56.919 56.400 0.035 0.000 1.638 73 E CB 0.371 30.094 29.700 0.038 0.000 1.884 73 E HN 0.527 nan 8.360 nan 0.000 1.005 74 N N 0.520 119.238 118.700 0.031 0.000 2.459 74 N HA -0.035 4.705 4.740 -0.000 0.000 0.181 74 N C 0.479 176.007 175.510 0.030 0.000 1.046 74 N CA 0.272 53.339 53.050 0.027 0.000 0.904 74 N CB -0.049 38.454 38.487 0.027 0.000 0.964 74 N HN 0.032 nan 8.380 nan 0.000 0.444 75 L N 0.898 122.143 121.223 0.037 0.000 2.461 75 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 75 L C 1.295 178.177 176.870 0.021 0.000 1.197 75 L CA 0.564 55.430 54.840 0.043 0.000 0.836 75 L CB 1.031 43.122 42.059 0.053 0.000 1.105 75 L HN 0.446 nan 8.230 nan 0.000 0.477 76 T N 0.183 114.750 114.554 0.022 0.000 3.003 76 T HA 0.287 4.637 4.350 -0.000 0.000 0.261 76 T C 0.560 175.259 174.700 -0.003 0.000 1.003 76 T CA -0.465 61.640 62.100 0.008 0.000 0.917 76 T CB -0.258 68.615 68.868 0.008 0.000 1.084 76 T HN 0.318 nan 8.240 nan 0.000 0.522 77 L N 1.788 123.009 121.223 -0.002 0.000 3.322 77 L HA -0.172 4.168 4.340 -0.000 0.000 0.483 77 L C -0.535 176.327 176.870 -0.012 0.000 1.004 77 L CA 0.574 55.399 54.840 -0.026 0.000 0.930 77 L CB -0.126 41.881 42.059 -0.086 0.000 0.216 77 L HN 0.448 nan 8.230 nan 0.000 0.827 78 T N 4.777 119.331 114.554 -0.000 0.000 2.932 78 T HA 0.792 5.142 4.350 -0.000 0.000 0.289 78 T C -0.386 174.311 174.700 -0.004 0.000 1.039 78 T CA -0.726 61.373 62.100 -0.002 0.000 1.024 78 T CB 2.227 71.101 68.868 0.010 0.000 1.090 78 T HN 0.340 nan 8.240 nan 0.000 0.496 79 I N 3.034 123.600 120.570 -0.006 0.000 2.647 79 I HA 0.332 4.502 4.170 -0.000 0.000 0.295 79 I C -1.994 174.125 176.117 0.004 0.000 1.078 79 I CA -2.772 58.527 61.300 -0.001 0.000 1.048 79 I CB 2.256 40.256 38.000 0.001 0.000 1.239 79 I HN 0.398 nan 8.210 nan 0.000 0.421 80 P HA 0.036 nan 4.420 nan 0.000 0.255 80 P C 0.419 177.734 177.300 0.025 0.000 1.301 80 P CA -0.048 63.061 63.100 0.015 0.000 0.817 80 P CB 0.379 32.088 31.700 0.016 0.000 1.259 81 V N 1.673 121.601 119.914 0.025 0.000 2.971 81 V HA -0.212 3.908 4.120 -0.000 0.000 0.289 81 V C 1.310 177.443 176.094 0.064 0.000 1.298 81 V CA 0.865 63.188 62.300 0.039 0.000 1.374 81 V CB -1.000 30.839 31.823 0.027 0.000 0.823 81 V HN 0.269 nan 8.190 nan 0.000 0.473 82 R N 4.250 124.810 120.500 0.099 0.000 2.357 82 R HA 0.488 4.828 4.340 -0.000 0.000 0.330 82 R C 0.141 176.641 176.300 0.334 0.000 1.102 82 R CA 0.849 57.050 56.100 0.168 0.000 0.974 82 R CB -0.001 30.381 30.300 0.137 0.000 1.002 82 R HN 0.949 nan 8.270 nan 0.000 0.463 83 A N 2.306 125.282 122.820 0.260 0.000 2.809 83 A HA 0.739 5.059 4.320 -0.000 0.000 0.310 83 A C -0.895 176.752 177.584 0.104 0.000 1.138 83 A CA -0.386 51.726 52.037 0.126 0.000 0.610 83 A CB 0.874 19.803 19.000 -0.117 0.000 1.432 83 A HN 0.679 nan 8.150 nan 0.000 0.597 84 G N -0.575 108.202 108.800 -0.038 0.000 2.213 84 G HA2 0.575 4.535 3.960 -0.000 0.000 0.249 84 G HA3 0.575 4.535 3.960 -0.000 0.000 0.249 84 G C -0.434 174.439 174.900 -0.044 0.000 2.618 84 G CA 0.834 45.933 45.100 -0.003 0.000 0.788 84 G HN 1.281 nan 8.290 nan 0.000 0.498 85 E N -0.757 119.412 120.200 -0.051 0.000 2.556 85 E HA -0.214 4.136 4.350 -0.000 0.000 0.297 85 E C 1.544 178.102 176.600 -0.070 0.000 1.306 85 E CA 1.382 57.752 56.400 -0.051 0.000 1.181 85 E CB -1.847 27.832 29.700 -0.036 0.000 1.875 85 E HN 1.442 nan 8.360 nan 0.000 0.591 86 T N 1.253 115.763 114.554 -0.073 0.000 2.905 86 T HA 0.171 4.521 4.350 -0.000 0.000 0.400 86 T C 0.700 175.333 174.700 -0.112 0.000 1.098 86 T CA 0.670 62.725 62.100 -0.075 0.000 1.095 86 T CB -0.159 68.671 68.868 -0.063 0.000 1.281 86 T HN 0.534 nan 8.240 nan 0.000 0.515 87 K N 0.404 120.745 120.400 -0.098 0.000 2.530 87 K HA 0.068 4.388 4.320 -0.000 0.000 0.280 87 K C -0.044 176.424 176.600 -0.219 0.000 1.004 87 K CA -0.435 55.786 56.287 -0.109 0.000 1.071 87 K CB -0.305 32.152 32.500 -0.072 0.000 0.876 87 K HN 0.326 nan 8.250 nan 0.000 0.487 88 I N 3.030 123.489 120.570 -0.183 0.000 3.161 88 I HA -0.143 4.027 4.170 -0.000 0.000 0.284 88 I C 1.391 177.343 176.117 -0.275 0.000 1.252 88 I CA -0.304 60.846 61.300 -0.249 0.000 1.374 88 I CB -0.799 37.157 38.000 -0.073 0.000 1.359 88 I HN 0.669 nan 8.210 nan 0.000 0.606 89 Y N 1.452 121.759 120.300 0.010 0.000 2.314 89 Y HA 0.119 4.669 4.550 -0.000 0.000 0.293 89 Y C 1.628 177.533 175.900 0.008 0.000 1.129 89 Y CA 0.755 58.859 58.100 0.008 0.000 1.201 89 Y CB -0.140 38.323 38.460 0.005 0.000 0.999 89 Y HN 0.636 nan 8.280 nan 0.000 0.541 90 G N -0.844 108.034 108.800 0.131 0.000 2.569 90 G HA2 0.432 4.392 3.960 -0.000 0.000 0.300 90 G HA3 0.432 4.392 3.960 -0.000 0.000 0.300 90 G C -0.277 174.650 174.900 0.045 0.000 1.269 90 G CA -0.203 44.945 45.100 0.080 0.000 0.959 90 G HN 0.155 nan 8.290 nan 0.000 0.478 91 S N -1.514 114.205 115.700 0.031 0.000 2.229 91 S HA 0.372 4.842 4.470 -0.000 0.000 0.221 91 S C 0.515 175.128 174.600 0.022 0.000 1.316 91 S CA 0.638 58.849 58.200 0.018 0.000 1.002 91 S CB 0.678 63.883 63.200 0.008 0.000 0.854 91 S HN 1.646 nan 8.310 nan 0.000 0.451 92 V N 1.118 121.039 119.914 0.011 0.000 5.065 92 V HA 0.217 4.337 4.120 -0.000 0.000 0.803 92 V C 0.440 176.530 176.094 -0.006 0.000 2.303 92 V CA 0.261 62.568 62.300 0.011 0.000 3.820 92 V CB -0.371 31.468 31.823 0.027 0.000 0.818 92 V HN 1.314 nan 8.190 nan 0.000 0.654 93 T N -0.690 113.859 114.554 -0.007 0.000 2.689 93 T HA 0.317 4.667 4.350 -0.000 0.000 0.400 93 T C 1.738 176.427 174.700 -0.019 0.000 1.064 93 T CA 0.905 62.997 62.100 -0.014 0.000 1.095 93 T CB 0.223 69.087 68.868 -0.008 0.000 1.149 93 T HN 1.254 nan 8.240 nan 0.000 0.522 94 A N 1.290 124.099 122.820 -0.019 0.000 1.849 94 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 94 A C 2.101 179.670 177.584 -0.025 0.000 1.225 94 A CA 2.042 54.065 52.037 -0.023 0.000 0.653 94 A CB -1.265 17.727 19.000 -0.013 0.000 0.844 94 A HN 0.892 nan 8.150 nan 0.000 0.453 95 K N 0.229 120.620 120.400 -0.015 0.000 2.720 95 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 95 K C 0.175 176.766 176.600 -0.015 0.000 1.000 95 K CA 0.894 57.172 56.287 -0.014 0.000 1.067 95 K CB -0.276 32.220 32.500 -0.006 0.000 0.861 95 K HN 0.523 nan 8.250 nan 0.000 0.492 96 D N 0.251 120.640 120.400 -0.018 0.000 2.259 96 D HA 0.029 4.669 4.640 -0.000 0.000 0.216 96 D C 1.515 177.800 176.300 -0.025 0.000 0.961 96 D CA 0.671 54.663 54.000 -0.013 0.000 0.878 96 D CB 0.209 41.005 40.800 -0.007 0.000 1.009 96 D HN 0.121 nan 8.370 nan 0.000 0.490 97 I N 0.702 121.248 120.570 -0.041 0.000 2.852 97 I HA 0.033 4.203 4.170 -0.000 0.000 0.264 97 I C 2.159 178.232 176.117 -0.075 0.000 1.179 97 I CA 0.136 61.397 61.300 -0.065 0.000 1.480 97 I CB -0.057 37.891 38.000 -0.088 0.000 1.111 97 I HN -0.071 nan 8.210 nan 0.000 0.441 98 A N 1.636 124.422 122.820 -0.058 0.000 1.827 98 A HA -0.238 4.082 4.320 -0.000 0.000 0.215 98 A C 2.021 179.584 177.584 -0.035 0.000 1.212 98 A CA 1.746 53.755 52.037 -0.047 0.000 0.624 98 A CB -0.898 18.086 19.000 -0.027 0.000 0.853 98 A HN 0.418 nan 8.150 nan 0.000 0.450 99 E N -0.021 120.167 120.200 -0.020 0.000 2.455 99 E HA 0.021 4.371 4.350 -0.000 0.000 0.202 99 E C 0.848 177.440 176.600 -0.013 0.000 1.045 99 E CA 0.473 56.867 56.400 -0.010 0.000 0.872 99 E CB -0.313 29.385 29.700 -0.004 0.000 0.792 99 E HN 0.509 nan 8.360 nan 0.000 0.542 100 A N 0.638 123.440 122.820 -0.030 0.000 3.159 100 A HA 0.397 4.717 4.320 -0.000 0.000 0.301 100 A C 0.577 178.109 177.584 -0.086 0.000 1.271 100 A CA -0.201 51.813 52.037 -0.038 0.000 0.998 100 A CB 0.079 19.056 19.000 -0.037 0.000 1.101 100 A HN 0.202 nan 8.150 nan 0.000 0.610 101 L N -2.480 118.698 121.223 -0.075 0.000 1.322 101 L HA -0.005 4.335 4.340 -0.000 0.000 0.115 101 L C 1.697 178.549 176.870 -0.030 0.000 1.369 101 L CA 1.821 56.578 54.840 -0.139 0.000 1.220 101 L CB -0.886 41.054 42.059 -0.198 0.000 2.513 101 L HN 0.085 nan 8.230 nan 0.000 0.472 102 S N 0.277 115.966 115.700 -0.018 0.000 2.399 102 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 102 S C 1.639 176.256 174.600 0.029 0.000 1.022 102 S CA 1.955 60.161 58.200 0.010 0.000 0.983 102 S CB -0.156 63.047 63.200 0.005 0.000 0.803 102 S HN 0.476 nan 8.310 nan 0.000 0.480 103 R N 0.057 120.575 120.500 0.029 0.000 2.225 103 R HA 0.243 4.583 4.340 -0.000 0.000 0.194 103 R C 2.245 178.584 176.300 0.065 0.000 0.949 103 R CA 0.116 56.240 56.100 0.039 0.000 1.088 103 R CB -0.288 30.027 30.300 0.025 0.000 1.106 103 R HN 0.262 nan 8.270 nan 0.000 0.566 104 Q N -0.009 119.836 119.800 0.074 0.000 2.364 104 Q HA -0.137 4.203 4.340 -0.000 0.000 0.209 104 Q C 0.529 176.735 176.000 0.345 0.000 0.977 104 Q CA 1.474 57.364 55.803 0.144 0.000 0.885 104 Q CB 0.272 29.060 28.738 0.083 0.000 0.941 104 Q HN 0.538 nan 8.270 nan 0.000 0.464 105 H N -3.759 115.311 119.070 -0.001 0.000 5.026 105 H HA 0.361 4.917 4.556 -0.000 0.000 0.093 105 H C 0.007 175.337 175.328 0.003 0.000 1.280 105 H CA 0.151 56.199 56.048 0.001 0.000 0.638 105 H CB 1.435 31.197 29.762 -0.000 0.000 1.496 105 H HN 0.138 nan 8.280 nan 0.000 0.131 106 G N 1.206 110.113 108.800 0.178 0.000 4.504 106 G HA2 0.290 4.250 3.960 -0.000 0.000 0.229 106 G HA3 0.290 4.250 3.960 -0.000 0.000 0.229 106 G C -1.367 173.580 174.900 0.079 0.000 3.132 106 G CA -0.238 44.916 45.100 0.090 0.000 0.731 106 G HN 0.207 nan 8.290 nan 0.000 0.253 107 V N 0.691 120.648 119.914 0.071 0.000 2.588 107 V HA 0.551 4.671 4.120 -0.000 0.000 0.304 107 V C 0.324 176.438 176.094 0.034 0.000 1.042 107 V CA -0.683 61.648 62.300 0.051 0.000 0.877 107 V CB 1.889 33.736 31.823 0.042 0.000 0.996 107 V HN 0.266 nan 8.190 nan 0.000 0.425 108 T N 6.147 120.728 114.554 0.046 0.000 2.752 108 T HA 0.432 4.782 4.350 -0.000 0.000 0.295 108 T C -0.029 174.705 174.700 0.057 0.000 0.923 108 T CA 0.156 62.282 62.100 0.045 0.000 1.112 108 T CB -0.090 68.808 68.868 0.050 0.000 0.884 108 T HN 0.295 nan 8.240 nan 0.000 0.525 109 I N 3.143 123.728 120.570 0.025 0.000 2.472 109 I HA 0.168 4.338 4.170 -0.000 0.000 0.290 109 I C 0.915 177.063 176.117 0.051 0.000 1.016 109 I CA -0.309 60.994 61.300 0.005 0.000 1.348 109 I CB 0.878 38.850 38.000 -0.048 0.000 1.417 109 I HN 0.503 nan 8.210 nan 0.000 0.521 110 D N 7.572 128.029 120.400 0.095 0.000 2.772 110 D HA 0.202 4.842 4.640 -0.000 0.000 0.273 110 D C -2.050 174.297 176.300 0.078 0.000 1.233 110 D CA -1.771 52.309 54.000 0.134 0.000 0.984 110 D CB 0.650 41.618 40.800 0.280 0.000 1.000 110 D HN 0.226 nan 8.370 nan 0.000 0.514 111 P HA -0.088 nan 4.420 nan 0.000 0.207 111 P C -0.007 177.304 177.300 0.019 0.000 1.333 111 P CA 0.585 63.690 63.100 0.009 0.000 0.881 111 P CB 0.122 31.824 31.700 0.002 0.000 1.634 112 K N 0.174 120.597 120.400 0.038 0.000 2.997 112 K HA 0.089 4.409 4.320 -0.000 0.000 0.259 112 K C 0.601 177.232 176.600 0.052 0.000 2.334 112 K CA -0.421 55.888 56.287 0.037 0.000 1.377 112 K CB 0.113 32.634 32.500 0.036 0.000 2.602 112 K HN 0.010 nan 8.250 nan 0.000 0.425 113 R N 3.471 124.022 120.500 0.085 0.000 4.496 113 R HA 0.231 4.571 4.340 -0.000 0.000 0.211 113 R C 0.395 176.823 176.300 0.214 0.000 1.738 113 R CA 0.195 56.355 56.100 0.100 0.000 1.528 113 R CB -0.509 29.826 30.300 0.059 0.000 1.414 113 R HN 0.321 nan 8.270 nan 0.000 0.812 114 L N 0.132 121.442 121.223 0.144 0.000 2.616 114 L HA 0.317 4.657 4.340 -0.000 0.000 0.229 114 L C 0.576 177.480 176.870 0.056 0.000 1.110 114 L CA 0.291 55.190 54.840 0.099 0.000 0.884 114 L CB 0.097 42.115 42.059 -0.068 0.000 1.115 114 L HN 0.514 nan 8.230 nan 0.000 0.481 115 A N 0.707 123.557 122.820 0.051 0.000 3.444 115 A HA -0.131 4.189 4.320 -0.000 0.000 0.231 115 A C -0.583 176.991 177.584 -0.017 0.000 1.319 115 A CA 0.212 52.261 52.037 0.021 0.000 0.866 115 A CB -1.873 17.147 19.000 0.032 0.000 1.042 115 A HN 0.241 nan 8.150 nan 0.000 0.612 116 L N 0.212 121.420 121.223 -0.024 0.000 2.436 116 L HA 0.769 5.109 4.340 -0.000 0.000 0.268 116 L C 0.368 177.214 176.870 -0.040 0.000 0.974 116 L CA 0.152 54.963 54.840 -0.048 0.000 0.826 116 L CB 1.338 43.361 42.059 -0.060 0.000 1.291 116 L HN 0.552 nan 8.230 nan 0.000 0.406 117 E N 2.583 122.752 120.200 -0.051 0.000 3.319 117 E HA 0.298 4.648 4.350 -0.000 0.000 0.355 117 E C -0.569 176.004 176.600 -0.045 0.000 0.486 117 E CA -0.900 55.475 56.400 -0.040 0.000 2.305 117 E CB 0.064 29.740 29.700 -0.039 0.000 2.119 117 E HN 0.170 nan 8.360 nan 0.000 0.464 118 K N 2.857 123.232 120.400 -0.042 0.000 2.511 118 K HA 0.048 4.368 4.320 -0.000 0.000 0.277 118 K C -1.970 174.598 176.600 -0.054 0.000 1.025 118 K CA -0.665 55.598 56.287 -0.040 0.000 1.112 118 K CB -0.125 32.353 32.500 -0.036 0.000 0.859 118 K HN 0.377 nan 8.250 nan 0.000 0.485 119 P HA -0.034 nan 4.420 nan 0.000 0.267 119 P C 1.151 178.421 177.300 -0.050 0.000 1.209 119 P CA 0.011 63.084 63.100 -0.046 0.000 0.763 119 P CB 0.430 32.115 31.700 -0.025 0.000 0.816 120 I N 1.769 122.293 120.570 -0.077 0.000 4.591 120 I HA -0.402 3.768 4.170 -0.000 0.000 0.084 120 I C 1.224 177.335 176.117 -0.010 0.000 0.669 120 I CA 2.015 63.275 61.300 -0.066 0.000 0.708 120 I CB -0.846 37.163 38.000 0.015 0.000 0.599 120 I HN 0.498 nan 8.210 nan 0.000 0.247 121 K N 0.213 120.629 120.400 0.026 0.000 3.237 121 K HA -0.087 4.233 4.320 -0.000 0.000 0.258 121 K C -0.922 175.686 176.600 0.013 0.000 1.283 121 K CA 0.600 56.894 56.287 0.013 0.000 0.770 121 K CB -0.651 31.848 32.500 -0.003 0.000 1.707 121 K HN 0.565 nan 8.250 nan 0.000 0.542 122 E N 0.367 120.601 120.200 0.056 0.000 3.097 122 E HA 0.150 4.500 4.350 -0.000 0.000 0.325 122 E C -0.523 176.130 176.600 0.090 0.000 1.093 122 E CA -0.401 56.026 56.400 0.046 0.000 0.893 122 E CB 0.634 30.363 29.700 0.049 0.000 1.209 122 E HN 0.181 nan 8.360 nan 0.000 0.462 123 L N 1.656 122.868 121.223 -0.018 0.000 2.428 123 L HA 0.526 4.866 4.340 -0.000 0.000 0.266 123 L C 1.303 178.027 176.870 -0.242 0.000 1.269 123 L CA 1.231 56.005 54.840 -0.109 0.000 0.821 123 L CB -0.111 41.886 42.059 -0.103 0.000 1.095 123 L HN 0.853 nan 8.230 nan 0.000 0.559 124 G N -0.090 108.465 108.800 -0.409 0.000 2.347 124 G HA2 0.009 3.969 3.960 -0.000 0.000 0.341 124 G HA3 0.009 3.969 3.960 -0.000 0.000 0.341 124 G C -1.562 172.890 174.900 -0.746 0.000 1.287 124 G CA -0.846 43.944 45.100 -0.518 0.000 0.984 124 G HN 0.383 nan 8.290 nan 0.000 0.526 125 E N 0.097 119.992 120.200 -0.508 0.000 2.197 125 E HA 0.535 4.885 4.350 -0.000 0.000 0.281 125 E C -1.053 175.432 176.600 -0.192 0.000 0.995 125 E CA -0.088 56.121 56.400 -0.319 0.000 0.808 125 E CB 1.143 30.770 29.700 -0.122 0.000 1.093 125 E HN 0.462 nan 8.360 nan 0.000 0.394 126 Y N 0.942 121.231 120.300 -0.019 0.000 2.329 126 Y HA 0.304 4.854 4.550 -0.000 0.000 0.328 126 Y C -0.154 175.732 175.900 -0.022 0.000 0.992 126 Y CA -1.168 56.919 58.100 -0.021 0.000 1.151 126 Y CB 1.787 40.232 38.460 -0.025 0.000 1.150 126 Y HN 0.107 nan 8.280 nan 0.000 0.450 127 V N 5.918 125.921 119.914 0.149 0.000 2.383 127 V HA 0.295 4.415 4.120 -0.000 0.000 0.275 127 V C 0.238 176.355 176.094 0.038 0.000 1.036 127 V CA -0.338 62.004 62.300 0.069 0.000 0.889 127 V CB 0.679 32.531 31.823 0.049 0.000 0.985 127 V HN 0.682 nan 8.190 nan 0.000 0.459 128 L N 3.865 125.099 121.223 0.018 0.000 2.994 128 L HA 0.808 5.148 4.340 -0.000 0.000 0.198 128 L C 0.752 177.627 176.870 0.007 0.000 1.530 128 L CA -0.250 54.586 54.840 -0.006 0.000 1.565 128 L CB 1.335 43.373 42.059 -0.034 0.000 2.470 128 L HN 0.768 nan 8.230 nan 0.000 0.564 129 T N -3.406 111.157 114.554 0.016 0.000 2.637 129 T HA 0.541 4.891 4.350 -0.000 0.000 0.303 129 T C -1.838 172.948 174.700 0.144 0.000 1.288 129 T CA -0.457 61.678 62.100 0.058 0.000 1.040 129 T CB 1.452 70.345 68.868 0.042 0.000 1.644 129 T HN 0.508 nan 8.240 nan 0.000 0.480 130 Y N 0.414 120.691 120.300 -0.038 0.000 2.851 130 Y HA 0.563 5.113 4.550 -0.000 0.000 0.359 130 Y C -1.173 174.684 175.900 -0.071 0.000 1.231 130 Y CA -0.482 57.590 58.100 -0.047 0.000 1.106 130 Y CB 0.482 38.916 38.460 -0.043 0.000 1.409 130 Y HN 1.332 nan 8.280 nan 0.000 0.454 131 K N 0.723 120.873 120.400 -0.417 0.000 0.966 131 K HA -0.148 4.172 4.320 -0.000 0.000 0.755 131 K C -2.660 173.792 176.600 -0.247 0.000 2.509 131 K CA 0.986 56.982 56.287 -0.485 0.000 1.659 131 K CB -1.025 31.152 32.500 -0.538 0.000 2.774 131 K HN 0.446 nan 8.250 nan 0.000 0.188 132 P HA 0.025 nan 4.420 nan 0.000 0.215 132 P C 0.151 177.432 177.300 -0.032 0.000 1.157 132 P CA 1.461 64.515 63.100 -0.076 0.000 0.869 132 P CB 0.039 31.769 31.700 0.049 0.000 0.781 133 H N -2.062 116.977 119.070 -0.051 0.000 3.584 133 H HA 0.450 5.006 4.556 -0.000 0.000 0.154 133 H C -1.991 173.317 175.328 -0.033 0.000 1.584 133 H CA -1.786 54.241 56.048 -0.035 0.000 1.585 133 H CB -1.976 27.766 29.762 -0.033 0.000 0.705 133 H HN -0.332 nan 8.280 nan 0.000 0.748 134 P HA -0.075 nan 4.420 nan 0.000 0.252 134 P C -0.893 176.331 177.300 -0.127 0.000 1.147 134 P CA 0.951 64.037 63.100 -0.024 0.000 0.779 134 P CB 0.099 31.830 31.700 0.051 0.000 0.733 135 E N 1.508 121.664 120.200 -0.073 0.000 2.266 135 E HA 0.320 4.670 4.350 -0.000 0.000 0.277 135 E C -0.411 176.184 176.600 -0.008 0.000 1.018 135 E CA -0.995 55.370 56.400 -0.059 0.000 0.840 135 E CB 1.778 31.464 29.700 -0.024 0.000 1.082 135 E HN 0.135 nan 8.360 nan 0.000 0.395 136 V N 4.513 124.444 119.914 0.030 0.000 2.277 136 V HA 0.284 4.404 4.120 -0.000 0.000 0.269 136 V C -2.468 173.689 176.094 0.106 0.000 1.036 136 V CA -2.283 60.062 62.300 0.075 0.000 0.821 136 V CB 1.073 32.962 31.823 0.110 0.000 1.052 136 V HN 0.497 nan 8.190 nan 0.000 0.462 137 P HA 0.337 nan 4.420 nan 0.000 0.283 137 P C -0.252 177.064 177.300 0.026 0.000 1.412 137 P CA -0.219 62.907 63.100 0.044 0.000 0.912 137 P CB 0.556 32.275 31.700 0.031 0.000 1.132 138 I N 0.699 121.273 120.570 0.007 0.000 2.440 138 I HA 0.430 4.600 4.170 -0.000 0.000 0.294 138 I C 0.476 176.589 176.117 -0.007 0.000 0.995 138 I CA -1.057 60.238 61.300 -0.008 0.000 1.306 138 I CB 0.974 38.949 38.000 -0.042 0.000 1.407 138 I HN 0.244 nan 8.210 nan 0.000 0.501 139 Q N 4.607 124.409 119.800 0.004 0.000 2.230 139 Q HA 0.510 4.850 4.340 -0.000 0.000 0.248 139 Q C -1.660 174.347 176.000 0.010 0.000 0.915 139 Q CA -0.770 55.045 55.803 0.019 0.000 0.900 139 Q CB 1.890 30.640 28.738 0.020 0.000 1.229 139 Q HN 0.692 nan 8.270 nan 0.000 0.439 140 L N 3.133 124.378 121.223 0.036 0.000 2.409 140 L HA 0.475 4.815 4.340 -0.000 0.000 0.272 140 L C -1.497 175.377 176.870 0.007 0.000 0.980 140 L CA -0.297 54.556 54.840 0.022 0.000 0.826 140 L CB 1.899 43.977 42.059 0.031 0.000 1.268 140 L HN 0.607 nan 8.230 nan 0.000 0.407 141 K N 4.268 124.651 120.400 -0.028 0.000 2.201 141 K HA 0.575 4.895 4.320 -0.000 0.000 0.278 141 K C -1.086 175.475 176.600 -0.065 0.000 1.027 141 K CA -0.681 55.564 56.287 -0.069 0.000 0.909 141 K CB 1.753 34.223 32.500 -0.050 0.000 1.062 141 K HN 0.429 nan 8.250 nan 0.000 0.465 142 V N 2.465 122.308 119.914 -0.118 0.000 2.293 142 V HA 0.118 4.238 4.120 -0.000 0.000 0.275 142 V C 0.322 176.370 176.094 -0.078 0.000 1.021 142 V CA -0.439 61.814 62.300 -0.079 0.000 0.815 142 V CB 0.868 32.636 31.823 -0.091 0.000 1.025 142 V HN 0.770 nan 8.190 nan 0.000 0.448 143 S N 3.371 119.046 115.700 -0.042 0.000 2.521 143 S HA 0.828 5.298 4.470 -0.000 0.000 0.278 143 S C 0.192 174.784 174.600 -0.013 0.000 1.140 143 S CA 0.240 58.422 58.200 -0.031 0.000 1.028 143 S CB 1.736 64.924 63.200 -0.020 0.000 1.203 143 S HN 0.818 nan 8.310 nan 0.000 0.491 144 V N -2.928 116.984 119.914 -0.002 0.000 3.554 144 V HA 0.884 5.004 4.120 -0.000 0.000 0.309 144 V C -0.286 175.821 176.094 0.021 0.000 1.435 144 V CA -0.512 61.797 62.300 0.016 0.000 0.978 144 V CB 0.073 31.905 31.823 0.015 0.000 1.144 144 V HN 0.990 nan 8.190 nan 0.000 0.479 145 V N -1.640 118.291 119.914 0.029 0.000 3.609 145 V HA 0.334 4.454 4.120 -0.000 0.000 0.516 145 V C 0.019 176.128 176.094 0.025 0.000 0.682 145 V CA 0.675 62.989 62.300 0.024 0.000 2.071 145 V CB -1.522 30.309 31.823 0.014 0.000 2.489 145 V HN 3.051 nan 8.190 nan 0.000 0.512 146 A N 0.000 122.830 122.820 0.017 0.000 2.254 146 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 146 A CA 0.000 nan 52.037 nan 0.000 0.836 146 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486