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 1bj1_1_K DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL SCAASGYTFT NYGMNWVRQA PGKGLEWVGW DATA SEQUENCE INTYTGEPTY AADFKRRFTF SLDTSKSTAY LQMNSLRAED TAVYYCAKYP DATA SEQUENCE HYYGSSHWYF DVWGQGTLVT VSSASTKGPS VFPLAPSXXX XXXGTAALGC DATA SEQUENCE LVKDYFPEPV TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG DATA SEQUENCE TQTYICNVNH KPSNTKVDKK VEPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.651 176.600 0.085 0.000 1.382 1 E CA 0.000 56.434 56.400 0.057 0.000 0.976 1 E CB 0.000 29.727 29.700 0.044 0.000 0.812 2 V N 4.516 124.483 119.914 0.089 0.000 2.572 2 V HA 0.211 4.332 4.120 0.001 0.000 0.291 2 V C 0.193 176.353 176.094 0.111 0.000 1.039 2 V CA 0.484 62.864 62.300 0.134 0.000 1.055 2 V CB 0.843 32.689 31.823 0.037 0.000 0.969 2 V HN 0.622 nan 8.190 nan 0.000 0.482 3 Q N 4.266 124.159 119.800 0.154 0.000 2.391 3 Q HA 0.737 5.077 4.340 0.001 0.000 0.279 3 Q C -2.186 173.897 176.000 0.138 0.000 1.028 3 Q CA -1.096 54.778 55.803 0.118 0.000 0.836 3 Q CB 2.225 31.015 28.738 0.087 0.000 1.414 3 Q HN 0.404 nan 8.270 nan 0.000 0.397 4 L N 1.525 122.815 121.223 0.112 0.000 2.381 4 L HA 0.606 4.947 4.340 0.001 0.000 0.274 4 L C -1.123 175.794 176.870 0.079 0.000 0.988 4 L CA -0.671 54.227 54.840 0.096 0.000 0.824 4 L CB 2.273 44.375 42.059 0.071 0.000 1.263 4 L HN 0.648 nan 8.230 nan 0.000 0.410 5 V N 3.213 123.163 119.914 0.059 0.000 2.444 5 V HA 0.480 4.600 4.120 0.001 0.000 0.294 5 V C -0.111 176.016 176.094 0.056 0.000 1.022 5 V CA -0.798 61.535 62.300 0.056 0.000 0.850 5 V CB 1.718 33.566 31.823 0.041 0.000 0.992 5 V HN 0.709 nan 8.190 nan 0.000 0.426 6 E N 2.785 123.031 120.200 0.076 0.000 2.227 6 E HA 0.832 5.183 4.350 0.001 0.000 0.268 6 E C -0.414 176.232 176.600 0.078 0.000 0.990 6 E CA -0.504 55.957 56.400 0.100 0.000 0.856 6 E CB 2.114 31.896 29.700 0.137 0.000 1.159 6 E HN 0.805 nan 8.360 nan 0.000 0.401 7 S N -1.142 114.610 115.700 0.086 0.000 2.615 7 S HA 0.629 5.100 4.470 0.001 0.000 0.268 7 S C 0.356 174.984 174.600 0.046 0.000 1.146 7 S CA -0.329 57.903 58.200 0.052 0.000 0.818 7 S CB 1.359 64.582 63.200 0.040 0.000 1.111 7 S HN 0.912 nan 8.310 nan 0.000 0.465 8 G N -0.562 108.246 108.800 0.013 0.000 2.184 8 G HA2 0.105 4.066 3.960 0.001 0.000 0.206 8 G HA3 0.105 4.066 3.960 0.001 0.000 0.206 8 G C 0.740 175.615 174.900 -0.042 0.000 0.995 8 G CA 0.222 45.314 45.100 -0.013 0.000 0.651 8 G HN 1.588 nan 8.290 nan 0.000 0.511 9 G N -0.542 108.240 108.800 -0.029 0.000 2.611 9 G HA2 0.794 4.755 3.960 0.001 0.000 0.273 9 G HA3 0.794 4.755 3.960 0.001 0.000 0.273 9 G C 0.742 175.618 174.900 -0.039 0.000 1.305 9 G CA 1.010 46.087 45.100 -0.039 0.000 1.010 9 G HN 1.922 nan 8.290 nan 0.000 0.509 10 G N -2.110 106.671 108.800 -0.032 0.000 2.347 10 G HA2 0.158 4.119 3.960 0.001 0.000 0.341 10 G HA3 0.158 4.119 3.960 0.001 0.000 0.341 10 G C -0.838 174.056 174.900 -0.010 0.000 1.287 10 G CA -0.582 44.500 45.100 -0.031 0.000 0.984 10 G HN 0.840 nan 8.290 nan 0.000 0.526 11 L N 0.205 121.434 121.223 0.010 0.000 2.426 11 L HA 0.646 4.987 4.340 0.001 0.000 0.271 11 L C 0.204 177.101 176.870 0.046 0.000 1.169 11 L CA -0.388 54.489 54.840 0.061 0.000 0.836 11 L CB 1.047 43.185 42.059 0.132 0.000 1.112 11 L HN 0.913 nan 8.230 nan 0.000 0.465 12 V N 4.949 124.896 119.914 0.055 0.000 2.971 12 V HA 0.329 4.450 4.120 0.001 0.000 0.309 12 V C -0.703 175.421 176.094 0.050 0.000 1.130 12 V CA -0.613 61.704 62.300 0.028 0.000 0.964 12 V CB 2.420 34.236 31.823 -0.011 0.000 1.029 12 V HN 0.835 nan 8.190 nan 0.000 0.427 13 Q N 5.011 124.832 119.800 0.035 0.000 2.299 13 Q HA 0.396 4.737 4.340 0.001 0.000 0.246 13 Q C -2.457 173.561 176.000 0.030 0.000 0.935 13 Q CA -1.673 54.153 55.803 0.038 0.000 0.887 13 Q CB 1.293 30.045 28.738 0.024 0.000 1.223 13 Q HN 0.550 nan 8.270 nan 0.000 0.439 14 P HA -0.039 nan 4.420 nan 0.000 0.264 14 P C 0.398 177.709 177.300 0.018 0.000 1.193 14 P CA 0.931 64.052 63.100 0.035 0.000 0.763 14 P CB 0.455 32.179 31.700 0.039 0.000 0.810 15 G N 1.741 110.548 108.800 0.013 0.000 2.213 15 G HA2 -0.156 3.805 3.960 0.001 0.000 0.236 15 G HA3 -0.156 3.805 3.960 0.001 0.000 0.236 15 G C 0.641 175.534 174.900 -0.012 0.000 0.991 15 G CA -0.165 44.936 45.100 0.001 0.000 0.629 15 G HN 0.875 nan 8.290 nan 0.000 0.517 16 G N -0.296 108.495 108.800 -0.014 0.000 2.621 16 G HA2 0.591 4.552 3.960 0.001 0.000 0.271 16 G HA3 0.591 4.552 3.960 0.001 0.000 0.271 16 G C -0.001 174.864 174.900 -0.058 0.000 1.236 16 G CA 0.797 45.878 45.100 -0.031 0.000 0.958 16 G HN 0.972 nan 8.290 nan 0.000 0.512 17 S N -1.435 114.218 115.700 -0.077 0.000 2.599 17 S HA 0.757 5.228 4.470 0.001 0.000 0.287 17 S C -0.885 173.636 174.600 -0.133 0.000 1.105 17 S CA -0.472 57.657 58.200 -0.118 0.000 0.899 17 S CB 1.719 64.853 63.200 -0.110 0.000 1.100 17 S HN 0.476 nan 8.310 nan 0.000 0.482 18 L N 1.398 122.509 121.223 -0.187 0.000 2.545 18 L HA 0.548 4.889 4.340 0.001 0.000 0.258 18 L C -1.066 175.665 176.870 -0.231 0.000 0.942 18 L CA -0.464 54.262 54.840 -0.190 0.000 0.855 18 L CB 2.385 44.318 42.059 -0.211 0.000 1.374 18 L HN 0.555 nan 8.230 nan 0.000 0.411 19 R N 3.517 123.908 120.500 -0.181 0.000 2.409 19 R HA 0.615 4.956 4.340 0.001 0.000 0.313 19 R C -1.559 174.673 176.300 -0.114 0.000 0.953 19 R CA -0.567 55.431 56.100 -0.170 0.000 0.849 19 R CB 1.236 31.448 30.300 -0.148 0.000 1.171 19 R HN 0.547 nan 8.270 nan 0.000 0.458 20 L N 2.850 123.981 121.223 -0.154 0.000 2.357 20 L HA 0.437 4.777 4.340 0.001 0.000 0.273 20 L C 0.269 177.206 176.870 0.111 0.000 1.080 20 L CA -0.513 54.286 54.840 -0.069 0.000 0.803 20 L CB 1.745 43.690 42.059 -0.190 0.000 1.174 20 L HN 0.692 nan 8.230 nan 0.000 0.443 21 S N 0.807 116.621 115.700 0.191 0.000 2.536 21 S HA 0.560 5.031 4.470 0.001 0.000 0.298 21 S C -0.874 173.846 174.600 0.201 0.000 1.083 21 S CA -0.833 57.502 58.200 0.225 0.000 0.995 21 S CB 1.907 65.249 63.200 0.238 0.000 1.058 21 S HN 0.710 nan 8.310 nan 0.000 0.488 22 C N 3.103 122.471 119.300 0.113 0.000 2.407 22 C HA 0.809 5.269 4.460 0.001 0.000 0.328 22 C C 0.268 175.229 174.990 -0.049 0.000 1.137 22 C CA -0.163 58.892 59.018 0.062 0.000 1.390 22 C CB -0.669 27.075 27.740 0.006 0.000 1.989 22 C HN 1.164 nan 8.230 nan 0.000 0.432 23 A N 4.890 127.687 122.820 -0.038 0.000 2.276 23 A HA 0.750 5.071 4.320 0.001 0.000 0.300 23 A C 0.360 177.929 177.584 -0.025 0.000 1.235 23 A CA 0.126 52.117 52.037 -0.076 0.000 0.867 23 A CB 0.426 19.393 19.000 -0.055 0.000 1.137 23 A HN 1.692 nan 8.150 nan 0.000 0.527 24 A N 2.750 125.542 122.820 -0.047 0.000 2.306 24 A HA 0.794 5.114 4.320 0.001 0.000 0.314 24 A C 0.352 177.903 177.584 -0.054 0.000 1.164 24 A CA 0.164 52.228 52.037 0.045 0.000 0.822 24 A CB 0.515 19.627 19.000 0.186 0.000 1.130 24 A HN 2.000 nan 8.150 nan 0.000 0.496 25 S N 0.263 115.978 115.700 0.025 0.000 2.556 25 S HA 0.714 5.185 4.470 0.001 0.000 0.271 25 S C 0.361 175.028 174.600 0.112 0.000 1.135 25 S CA 0.153 58.352 58.200 -0.000 0.000 0.858 25 S CB 1.212 64.422 63.200 0.016 0.000 1.114 25 S HN 2.613 nan 8.310 nan 0.000 0.468 26 G N 0.238 109.086 108.800 0.079 0.000 2.176 26 G HA2 -0.096 3.865 3.960 0.001 0.000 0.253 26 G HA3 -0.096 3.865 3.960 0.001 0.000 0.253 26 G C -0.271 174.792 174.900 0.272 0.000 0.979 26 G CA 0.964 46.159 45.100 0.159 0.000 0.641 26 G HN 2.199 nan 8.290 nan 0.000 0.530 27 Y N -2.667 117.690 120.300 0.095 0.000 2.750 27 Y HA 0.686 5.236 4.550 0.001 0.000 0.335 27 Y C -0.229 175.783 175.900 0.187 0.000 1.252 27 Y CA -0.844 57.340 58.100 0.139 0.000 1.064 27 Y CB 0.282 38.824 38.460 0.137 0.000 1.321 27 Y HN 0.151 nan 8.280 nan 0.000 0.451 28 T N 3.672 118.369 114.554 0.240 0.000 2.782 28 T HA 0.103 4.454 4.350 0.001 0.000 0.298 28 T C 0.597 175.398 174.700 0.168 0.000 0.944 28 T CA -0.107 62.071 62.100 0.129 0.000 1.001 28 T CB -0.358 68.612 68.868 0.170 0.000 0.932 28 T HN 0.633 nan 8.240 nan 0.000 0.524 29 F N 4.016 123.822 119.950 -0.239 0.000 2.106 29 F HA -0.276 4.252 4.527 0.001 0.000 0.299 29 F C 2.487 178.386 175.800 0.166 0.000 1.082 29 F CA 2.291 60.233 58.000 -0.097 0.000 1.244 29 F CB -0.500 38.416 39.000 -0.141 0.000 0.997 29 F HN 0.581 nan 8.300 nan 0.000 0.486 30 T N -2.559 112.077 114.554 0.137 0.000 3.160 30 T HA -0.002 4.349 4.350 0.001 0.000 0.257 30 T C 1.376 176.119 174.700 0.073 0.000 1.147 30 T CA 0.748 62.901 62.100 0.087 0.000 1.064 30 T CB -0.524 68.478 68.868 0.223 0.000 0.949 30 T HN 0.235 nan 8.240 nan 0.000 0.526 31 N N 0.317 119.018 118.700 0.003 0.000 2.392 31 N HA 0.176 4.917 4.740 0.001 0.000 0.177 31 N C -0.949 174.183 175.510 -0.629 0.000 1.066 31 N CA 0.281 53.144 53.050 -0.312 0.000 0.895 31 N CB 0.227 38.476 38.487 -0.398 0.000 0.988 31 N HN 0.555 nan 8.380 nan 0.000 0.457 32 Y N -0.618 119.735 120.300 0.089 0.000 2.457 32 Y HA 0.557 5.108 4.550 0.002 0.000 0.343 32 Y C 0.901 176.838 175.900 0.062 0.000 0.994 32 Y CA -1.547 56.602 58.100 0.082 0.000 1.031 32 Y CB 1.141 39.622 38.460 0.034 0.000 1.246 32 Y HN -0.194 nan 8.280 nan 0.000 0.449 33 G N 1.561 110.572 108.800 0.350 0.000 2.664 33 G HA2 0.346 4.307 3.960 0.001 0.000 0.242 33 G HA3 0.346 4.307 3.960 0.001 0.000 0.242 33 G C -0.833 174.120 174.900 0.088 0.000 1.225 33 G CA -0.326 44.999 45.100 0.376 0.000 0.849 33 G HN 0.476 nan 8.290 nan 0.000 0.581 34 M N 1.265 120.868 119.600 0.005 0.000 2.253 34 M HA 0.350 4.831 4.480 0.001 0.000 0.314 34 M C -0.515 175.562 176.300 -0.372 0.000 1.019 34 M CA -0.808 54.336 55.300 -0.262 0.000 0.932 34 M CB 1.401 33.841 32.600 -0.266 0.000 1.606 34 M HN 0.540 nan 8.290 nan 0.000 0.430 35 N N 2.889 121.228 118.700 -0.602 0.000 2.443 35 N HA 0.498 5.239 4.740 0.001 0.000 0.293 35 N C -1.740 173.260 175.510 -0.850 0.000 1.159 35 N CA -0.265 52.422 53.050 -0.604 0.000 0.904 35 N CB 1.481 39.574 38.487 -0.656 0.000 1.214 35 N HN 0.629 nan 8.380 nan 0.000 0.513 36 W N 0.577 121.537 121.300 -0.566 0.000 2.715 36 W HA 0.496 5.157 4.660 0.001 0.000 0.331 36 W C -0.834 175.499 176.519 -0.311 0.000 1.031 36 W CA -0.571 56.546 57.345 -0.380 0.000 1.237 36 W CB 1.435 30.678 29.460 -0.361 0.000 1.378 36 W HN -0.013 nan 8.180 nan 0.000 0.454 37 V N 4.115 124.078 119.914 0.082 0.000 2.735 37 V HA 0.642 4.763 4.120 0.001 0.000 0.310 37 V C -0.272 175.947 176.094 0.208 0.000 1.061 37 V CA -1.289 61.086 62.300 0.125 0.000 0.913 37 V CB 2.006 33.912 31.823 0.139 0.000 1.005 37 V HN 0.573 nan 8.190 nan 0.000 0.428 38 R N 2.879 123.426 120.500 0.079 0.000 2.807 38 R HA 0.818 5.159 4.340 0.001 0.000 0.276 38 R C -1.101 175.214 176.300 0.024 0.000 0.979 38 R CA -0.893 55.126 56.100 -0.135 0.000 0.928 38 R CB 2.318 32.280 30.300 -0.563 0.000 1.191 38 R HN 0.658 nan 8.270 nan 0.000 0.471 39 Q N 2.135 121.928 119.800 -0.012 0.000 2.337 39 Q HA 0.425 4.766 4.340 0.001 0.000 0.260 39 Q C -1.272 174.747 176.000 0.030 0.000 0.982 39 Q CA -0.540 55.309 55.803 0.076 0.000 0.734 39 Q CB 2.048 30.894 28.738 0.181 0.000 1.272 39 Q HN 0.867 nan 8.270 nan 0.000 0.461 40 A N 4.668 127.515 122.820 0.046 0.000 2.483 40 A HA 0.363 4.684 4.320 0.001 0.000 0.238 40 A C -2.229 175.390 177.584 0.059 0.000 1.070 40 A CA -0.897 51.173 52.037 0.055 0.000 0.770 40 A CB -0.256 18.790 19.000 0.077 0.000 1.008 40 A HN 0.596 nan 8.150 nan 0.000 0.497 41 P HA 0.176 nan 4.420 nan 0.000 0.255 41 P C 0.907 178.242 177.300 0.058 0.000 1.173 41 P CA 2.060 65.191 63.100 0.053 0.000 0.780 41 P CB 0.113 31.844 31.700 0.052 0.000 0.758 42 G N 2.104 110.938 108.800 0.056 0.000 2.148 42 G HA2 -0.258 3.702 3.960 0.001 0.000 0.254 42 G HA3 -0.258 3.702 3.960 0.001 0.000 0.254 42 G C 0.253 175.188 174.900 0.057 0.000 0.981 42 G CA 0.024 45.157 45.100 0.055 0.000 0.670 42 G HN 0.502 nan 8.290 nan 0.000 0.528 43 K N -0.633 119.805 120.400 0.064 0.000 2.296 43 K HA 0.677 4.998 4.320 0.001 0.000 0.243 43 K C 1.182 177.826 176.600 0.075 0.000 1.082 43 K CA -0.484 55.844 56.287 0.068 0.000 0.929 43 K CB 0.794 33.338 32.500 0.074 0.000 1.353 43 K HN 0.210 nan 8.250 nan 0.000 0.536 44 G N 0.334 109.185 108.800 0.084 0.000 2.510 44 G HA2 0.440 4.400 3.960 0.001 0.000 0.280 44 G HA3 0.440 4.400 3.960 0.001 0.000 0.280 44 G C -0.604 174.369 174.900 0.122 0.000 1.386 44 G CA -0.709 44.449 45.100 0.095 0.000 1.047 44 G HN 0.263 nan 8.290 nan 0.000 0.527 45 L N -0.333 120.978 121.223 0.147 0.000 2.322 45 L HA 0.558 4.899 4.340 0.001 0.000 0.279 45 L C 0.024 177.031 176.870 0.227 0.000 1.036 45 L CA -0.418 54.541 54.840 0.198 0.000 0.807 45 L CB 1.804 44.002 42.059 0.231 0.000 1.226 45 L HN 0.586 nan 8.230 nan 0.000 0.433 46 E N 1.640 121.988 120.200 0.247 0.000 2.275 46 E HA 0.185 4.536 4.350 0.001 0.000 0.270 46 E C -1.897 174.893 176.600 0.318 0.000 0.882 46 E CA -0.756 55.816 56.400 0.287 0.000 0.758 46 E CB 1.611 31.472 29.700 0.269 0.000 1.195 46 E HN 0.488 nan 8.360 nan 0.000 0.419 47 W N 5.916 127.316 121.300 0.166 0.000 2.335 47 W HA 0.260 4.921 4.660 0.001 0.000 0.306 47 W C 0.012 176.578 176.519 0.078 0.000 1.216 47 W CA -0.290 57.126 57.345 0.119 0.000 1.237 47 W CB 1.102 30.678 29.460 0.194 0.000 1.243 47 W HN 0.436 nan 8.180 nan 0.000 0.493 48 V N 5.728 125.417 119.914 -0.374 0.000 2.379 48 V HA 0.366 4.487 4.120 0.001 0.000 0.243 48 V C 1.242 177.041 176.094 -0.493 0.000 1.035 48 V CA 1.492 63.404 62.300 -0.647 0.000 1.035 48 V CB -1.040 30.531 31.823 -0.419 0.000 0.673 48 V HN 0.846 nan 8.190 nan 0.000 0.457 49 G N -1.241 106.966 108.800 -0.988 0.000 2.343 49 G HA2 0.308 4.269 3.960 0.001 0.000 0.289 49 G HA3 0.308 4.269 3.960 0.001 0.000 0.289 49 G C -2.122 172.378 174.900 -0.666 0.000 1.295 49 G CA -0.239 44.221 45.100 -1.067 0.000 0.869 49 G HN 0.476 nan 8.290 nan 0.000 0.522 50 W N -0.702 120.370 121.300 -0.380 0.000 3.047 50 W HA 0.839 5.500 4.660 0.001 0.000 0.341 50 W C -2.006 174.423 176.519 -0.149 0.000 1.225 50 W CA -1.693 55.470 57.345 -0.303 0.000 1.150 50 W CB 1.090 30.534 29.460 -0.027 0.000 1.470 50 W HN 0.825 nan 8.180 nan 0.000 0.578 51 I N 2.988 123.336 120.570 -0.369 0.000 2.582 51 I HA 0.274 4.444 4.170 0.001 0.000 0.292 51 I C -0.627 175.283 176.117 -0.345 0.000 1.066 51 I CA -0.747 60.268 61.300 -0.475 0.000 1.053 51 I CB 1.839 39.751 38.000 -0.147 0.000 1.241 51 I HN 0.440 nan 8.210 nan 0.000 0.421 52 N N 4.589 122.994 118.700 -0.491 0.000 2.405 52 N HA 0.048 4.789 4.740 0.001 0.000 0.260 52 N C 0.791 176.310 175.510 0.015 0.000 1.152 52 N CA 0.239 53.255 53.050 -0.058 0.000 0.948 52 N CB 1.166 39.610 38.487 -0.073 0.000 1.111 52 N HN 0.743 nan 8.380 nan 0.000 0.485 53 T N 1.233 115.808 114.554 0.035 0.000 3.160 53 T HA -0.069 4.281 4.350 0.001 0.000 0.257 53 T C 1.387 176.132 174.700 0.076 0.000 1.147 53 T CA 0.521 62.586 62.100 -0.059 0.000 1.064 53 T CB -0.293 68.315 68.868 -0.433 0.000 0.949 53 T HN 0.544 nan 8.240 nan 0.000 0.526 54 Y N 2.457 122.753 120.300 -0.006 0.000 2.343 54 Y HA 0.122 4.673 4.550 0.001 0.000 0.294 54 Y C 2.608 178.523 175.900 0.025 0.000 1.122 54 Y CA 1.317 59.426 58.100 0.015 0.000 1.173 54 Y CB 0.185 38.654 38.460 0.015 0.000 1.077 54 Y HN 0.398 nan 8.280 nan 0.000 0.542 55 T N -4.714 109.885 114.554 0.074 0.000 2.985 55 T HA 0.365 4.716 4.350 0.001 0.000 0.254 55 T C 1.645 176.342 174.700 -0.004 0.000 1.021 55 T CA 0.549 62.650 62.100 0.002 0.000 0.957 55 T CB 0.210 69.114 68.868 0.060 0.000 1.047 55 T HN 0.459 nan 8.240 nan 0.000 0.511 56 G N 1.685 110.489 108.800 0.007 0.000 2.225 56 G HA2 -0.238 3.723 3.960 0.001 0.000 0.254 56 G HA3 -0.238 3.723 3.960 0.001 0.000 0.254 56 G C -0.208 174.673 174.900 -0.031 0.000 0.988 56 G CA 0.054 45.159 45.100 0.009 0.000 0.625 56 G HN 0.692 nan 8.290 nan 0.000 0.527 57 E N 2.459 122.615 120.200 -0.073 0.000 2.324 57 E HA 0.413 4.764 4.350 0.001 0.000 0.271 57 E C -2.179 174.242 176.600 -0.298 0.000 1.028 57 E CA -1.138 55.184 56.400 -0.129 0.000 0.890 57 E CB 1.291 30.929 29.700 -0.103 0.000 1.004 57 E HN 0.365 nan 8.360 nan 0.000 0.431 58 P HA 0.264 nan 4.420 nan 0.000 0.289 58 P C -0.935 176.048 177.300 -0.528 0.000 1.293 58 P CA -0.734 62.118 63.100 -0.414 0.000 0.897 58 P CB 1.769 33.330 31.700 -0.233 0.000 1.166 59 T N 1.629 115.780 114.554 -0.673 0.000 2.928 59 T HA 0.485 4.836 4.350 0.001 0.000 0.296 59 T C -1.016 173.431 174.700 -0.422 0.000 1.000 59 T CA -0.114 61.760 62.100 -0.377 0.000 0.989 59 T CB 0.416 69.247 68.868 -0.061 0.000 1.005 59 T HN 0.169 nan 8.240 nan 0.000 0.442 60 Y N 1.026 121.328 120.300 0.002 0.000 2.446 60 Y HA 0.674 5.225 4.550 0.001 0.000 0.338 60 Y C 0.599 176.568 175.900 0.115 0.000 1.055 60 Y CA -1.307 56.773 58.100 -0.035 0.000 1.101 60 Y CB 1.139 39.520 38.460 -0.131 0.000 1.221 60 Y HN 0.781 nan 8.280 nan 0.000 0.460 61 A N 1.319 124.329 122.820 0.316 0.000 2.425 61 A HA 0.489 4.810 4.320 0.001 0.000 0.249 61 A C 1.390 179.172 177.584 0.331 0.000 1.084 61 A CA 0.148 52.453 52.037 0.446 0.000 0.781 61 A CB -0.003 19.355 19.000 0.598 0.000 1.019 61 A HN 1.091 nan 8.150 nan 0.000 0.490 62 A N 1.708 124.656 122.820 0.213 0.000 1.958 62 A HA -0.219 4.102 4.320 0.001 0.000 0.221 62 A C 1.416 178.964 177.584 -0.059 0.000 1.178 62 A CA 2.128 54.214 52.037 0.082 0.000 0.642 62 A CB -0.573 18.466 19.000 0.065 0.000 0.816 62 A HN 0.826 nan 8.150 nan 0.000 0.453 63 D N -1.432 118.851 120.400 -0.194 0.000 2.350 63 D HA -0.056 4.585 4.640 0.001 0.000 0.216 63 D C 0.669 176.509 176.300 -0.767 0.000 0.968 63 D CA 0.909 54.596 54.000 -0.522 0.000 0.894 63 D CB -0.212 40.115 40.800 -0.788 0.000 0.909 63 D HN 0.626 nan 8.370 nan 0.000 0.520 64 F N 0.130 119.949 119.950 -0.218 0.000 2.682 64 F HA 0.199 4.726 4.527 0.001 0.000 0.308 64 F C 2.051 177.610 175.800 -0.401 0.000 1.093 64 F CA -0.510 57.222 58.000 -0.447 0.000 1.244 64 F CB 0.350 38.999 39.000 -0.585 0.000 1.052 64 F HN -0.323 nan 8.300 nan 0.000 0.573 65 K N 1.412 121.707 120.400 -0.176 0.000 2.063 65 K HA -0.165 4.156 4.320 0.001 0.000 0.208 65 K C 2.245 178.635 176.600 -0.349 0.000 1.048 65 K CA 1.282 57.358 56.287 -0.352 0.000 0.928 65 K CB -0.232 32.182 32.500 -0.144 0.000 0.713 65 K HN 0.258 nan 8.250 nan 0.000 0.442 66 R N 0.129 120.511 120.500 -0.197 0.000 2.153 66 R HA 0.002 4.343 4.340 0.001 0.000 0.218 66 R C 1.532 177.787 176.300 -0.075 0.000 1.072 66 R CA 1.073 57.093 56.100 -0.132 0.000 0.990 66 R CB 0.200 30.446 30.300 -0.091 0.000 0.889 66 R HN 0.036 nan 8.270 nan 0.000 0.452 67 R N -1.403 119.113 120.500 0.026 0.000 2.446 67 R HA 0.191 4.532 4.340 0.001 0.000 0.254 67 R C -0.739 175.746 176.300 0.309 0.000 0.918 67 R CA -0.279 55.922 56.100 0.168 0.000 1.069 67 R CB 0.745 31.203 30.300 0.263 0.000 1.194 67 R HN -0.034 nan 8.270 nan 0.000 0.534 68 F N 0.048 119.872 119.950 -0.211 0.000 2.492 68 F HA 0.442 4.970 4.527 0.001 0.000 0.327 68 F C 0.294 175.853 175.800 -0.402 0.000 1.079 68 F CA -0.992 56.865 58.000 -0.238 0.000 0.967 68 F CB 2.167 41.079 39.000 -0.146 0.000 1.169 68 F HN -0.356 nan 8.300 nan 0.000 0.472 69 T N 3.798 118.288 114.554 -0.106 0.000 2.949 69 T HA 0.485 4.836 4.350 0.001 0.000 0.300 69 T C -1.098 173.659 174.700 0.095 0.000 0.988 69 T CA -0.400 61.658 62.100 -0.070 0.000 0.993 69 T CB 0.334 69.163 68.868 -0.066 0.000 0.984 69 T HN 0.053 nan 8.240 nan 0.000 0.442 70 F N 2.824 122.908 119.950 0.224 0.000 2.385 70 F HA 0.717 5.245 4.527 0.001 0.000 0.336 70 F C 1.119 176.983 175.800 0.108 0.000 1.100 70 F CA -1.159 56.894 58.000 0.087 0.000 1.116 70 F CB 1.206 40.212 39.000 0.009 0.000 1.166 70 F HN 0.568 nan 8.300 nan 0.000 0.511 71 S N 3.711 119.628 115.700 0.363 0.000 2.638 71 S HA 0.944 5.415 4.470 0.001 0.000 0.274 71 S C -1.185 173.640 174.600 0.375 0.000 1.157 71 S CA -0.973 57.406 58.200 0.298 0.000 0.826 71 S CB 2.231 65.567 63.200 0.227 0.000 1.139 71 S HN 0.808 nan 8.310 nan 0.000 0.474 72 L N -1.275 120.145 121.223 0.329 0.000 2.479 72 L HA 0.826 5.166 4.340 0.001 0.000 0.255 72 L C -1.918 175.109 176.870 0.261 0.000 1.026 72 L CA -0.736 54.282 54.840 0.297 0.000 0.842 72 L CB 2.264 44.526 42.059 0.338 0.000 1.444 72 L HN 0.752 nan 8.230 nan 0.000 0.409 73 D N 0.847 121.330 120.400 0.137 0.000 2.375 73 D HA 0.153 4.794 4.640 0.001 0.000 0.259 73 D C 0.873 177.123 176.300 -0.084 0.000 1.235 73 D CA 0.233 54.285 54.000 0.088 0.000 0.924 73 D CB 1.792 42.695 40.800 0.172 0.000 1.143 73 D HN 0.832 nan 8.370 nan 0.000 0.529 74 T N -0.602 113.954 114.554 0.004 0.000 2.881 74 T HA -0.194 4.157 4.350 0.001 0.000 0.270 74 T C 1.792 176.443 174.700 -0.083 0.000 1.068 74 T CA 1.529 63.622 62.100 -0.011 0.000 1.131 74 T CB -0.142 68.817 68.868 0.152 0.000 0.871 74 T HN 0.237 nan 8.240 nan 0.000 0.479 75 S N 0.900 116.568 115.700 -0.053 0.000 2.515 75 S HA 0.084 4.554 4.470 0.001 0.000 0.231 75 S C 1.707 176.254 174.600 -0.089 0.000 0.987 75 S CA 0.286 58.455 58.200 -0.051 0.000 0.936 75 S CB -0.326 62.861 63.200 -0.022 0.000 0.766 75 S HN 0.646 nan 8.310 nan 0.000 0.528 76 K N 0.229 120.539 120.400 -0.150 0.000 2.402 76 K HA 0.302 4.623 4.320 0.001 0.000 0.203 76 K C -0.128 176.274 176.600 -0.331 0.000 1.077 76 K CA 0.346 56.527 56.287 -0.177 0.000 1.051 76 K CB 0.608 33.038 32.500 -0.117 0.000 0.907 76 K HN 0.248 nan 8.250 nan 0.000 0.554 77 S N 1.407 116.781 115.700 -0.543 0.000 3.682 77 S HA -0.118 4.353 4.470 0.001 0.000 0.354 77 S C -0.423 173.479 174.600 -1.164 0.000 1.034 77 S CA 0.919 58.503 58.200 -1.026 0.000 1.084 77 S CB -1.293 61.612 63.200 -0.492 0.000 0.903 77 S HN 0.341 nan 8.310 nan 0.000 0.470 78 T N 1.144 115.068 114.554 -1.049 0.000 2.876 78 T HA 0.768 5.119 4.350 0.001 0.000 0.289 78 T C -0.115 174.249 174.700 -0.561 0.000 1.014 78 T CA 0.038 61.730 62.100 -0.679 0.000 0.986 78 T CB 2.005 70.535 68.868 -0.563 0.000 1.021 78 T HN 0.568 nan 8.240 nan 0.000 0.458 79 A N 2.179 124.824 122.820 -0.291 0.000 2.355 79 A HA 0.872 5.193 4.320 0.001 0.000 0.324 79 A C -1.740 175.774 177.584 -0.116 0.000 1.117 79 A CA -0.659 51.374 52.037 -0.006 0.000 0.785 79 A CB 0.826 19.990 19.000 0.273 0.000 1.254 79 A HN 0.766 nan 8.150 nan 0.000 0.453 80 Y N 0.095 120.578 120.300 0.306 0.000 2.536 80 Y HA 0.668 5.218 4.550 0.001 0.000 0.347 80 Y C -0.499 175.369 175.900 -0.053 0.000 1.000 80 Y CA -1.058 57.122 58.100 0.133 0.000 1.051 80 Y CB 2.203 40.693 38.460 0.050 0.000 1.259 80 Y HN 0.572 nan 8.280 nan 0.000 0.468 81 L N 2.786 123.915 121.223 -0.157 0.000 2.406 81 L HA 0.537 4.878 4.340 0.001 0.000 0.270 81 L C -1.189 175.498 176.870 -0.305 0.000 0.982 81 L CA -0.715 53.877 54.840 -0.413 0.000 0.843 81 L CB 1.573 42.958 42.059 -1.123 0.000 1.225 81 L HN 0.679 nan 8.230 nan 0.000 0.412 82 Q N 4.920 124.586 119.800 -0.223 0.000 2.314 82 Q HA 0.657 4.998 4.340 0.001 0.000 0.259 82 Q C -1.469 174.277 176.000 -0.424 0.000 0.951 82 Q CA 0.100 55.744 55.803 -0.266 0.000 0.909 82 Q CB 1.320 29.955 28.738 -0.172 0.000 1.236 82 Q HN 0.727 nan 8.270 nan 0.000 0.444 83 M N 3.838 123.115 119.600 -0.537 0.000 2.227 83 M HA 0.507 4.988 4.480 0.001 0.000 0.335 83 M C -0.749 175.309 176.300 -0.404 0.000 1.053 83 M CA -0.524 54.309 55.300 -0.779 0.000 0.973 83 M CB 1.579 33.620 32.600 -0.930 0.000 1.623 83 M HN 0.524 nan 8.290 nan 0.000 0.434 84 N N 0.461 119.000 118.700 -0.269 0.000 2.381 84 N HA 0.424 5.165 4.740 0.001 0.000 0.294 84 N C -0.548 174.931 175.510 -0.052 0.000 1.216 84 N CA -0.456 52.516 53.050 -0.130 0.000 0.803 84 N CB 1.914 40.345 38.487 -0.094 0.000 1.372 84 N HN 0.679 nan 8.380 nan 0.000 0.500 85 S N -0.041 115.639 115.700 -0.034 0.000 3.628 85 S HA -0.169 4.302 4.470 0.001 0.000 0.373 85 S C 0.200 174.816 174.600 0.026 0.000 0.968 85 S CA 0.123 58.322 58.200 -0.000 0.000 1.215 85 S CB -1.549 61.658 63.200 0.012 0.000 0.912 85 S HN 0.372 nan 8.310 nan 0.000 0.495 86 L N 1.135 122.364 121.223 0.010 0.000 2.490 86 L HA 0.208 4.549 4.340 0.001 0.000 0.274 86 L C 1.178 178.086 176.870 0.063 0.000 1.201 86 L CA 0.517 55.382 54.840 0.041 0.000 0.869 86 L CB 0.287 42.349 42.059 0.005 0.000 1.123 86 L HN 0.369 nan 8.230 nan 0.000 0.484 87 R N 1.853 122.411 120.500 0.096 0.000 2.923 87 R HA 0.545 4.886 4.340 0.001 0.000 0.252 87 R C 0.694 177.059 176.300 0.108 0.000 1.130 87 R CA -0.485 55.669 56.100 0.090 0.000 1.043 87 R CB 0.974 31.327 30.300 0.088 0.000 1.205 87 R HN 0.660 nan 8.270 nan 0.000 0.495 88 A N 1.065 123.945 122.820 0.099 0.000 1.969 88 A HA -0.150 4.171 4.320 0.001 0.000 0.218 88 A C 1.588 179.247 177.584 0.126 0.000 1.169 88 A CA 1.385 53.490 52.037 0.112 0.000 0.635 88 A CB -0.468 18.592 19.000 0.099 0.000 0.810 88 A HN 0.819 nan 8.150 nan 0.000 0.445 89 E N 0.050 120.322 120.200 0.120 0.000 2.515 89 E HA -0.149 4.202 4.350 0.001 0.000 0.201 89 E C -0.158 176.549 176.600 0.180 0.000 1.071 89 E CA 0.971 57.449 56.400 0.129 0.000 0.880 89 E CB -0.303 29.459 29.700 0.103 0.000 0.828 89 E HN 0.520 nan 8.360 nan 0.000 0.540 90 D N 1.345 121.875 120.400 0.216 0.000 2.349 90 D HA 0.026 4.666 4.640 0.001 0.000 0.214 90 D C -0.082 176.418 176.300 0.332 0.000 1.063 90 D CA 0.250 54.445 54.000 0.325 0.000 0.847 90 D CB 0.287 41.292 40.800 0.343 0.000 0.933 90 D HN 0.008 nan 8.370 nan 0.000 0.513 91 T N 1.493 116.184 114.554 0.228 0.000 2.867 91 T HA 0.452 4.803 4.350 0.001 0.000 0.297 91 T C 0.238 175.049 174.700 0.185 0.000 0.989 91 T CA 0.117 62.338 62.100 0.201 0.000 1.159 91 T CB 0.867 69.823 68.868 0.146 0.000 0.928 91 T HN 0.186 nan 8.240 nan 0.000 0.538 92 A N 2.976 125.915 122.820 0.199 0.000 2.452 92 A HA 0.540 4.860 4.320 0.001 0.000 0.294 92 A C -1.302 176.306 177.584 0.041 0.000 1.010 92 A CA -0.821 51.244 52.037 0.048 0.000 0.613 92 A CB 0.620 19.537 19.000 -0.138 0.000 1.363 92 A HN 0.562 nan 8.150 nan 0.000 0.463 93 V N 1.207 121.068 119.914 -0.089 0.000 2.383 93 V HA 0.447 4.568 4.120 0.001 0.000 0.275 93 V C -1.099 174.815 176.094 -0.299 0.000 1.036 93 V CA -0.012 62.207 62.300 -0.136 0.000 0.889 93 V CB 0.542 32.235 31.823 -0.217 0.000 0.985 93 V HN 0.638 nan 8.190 nan 0.000 0.459 94 Y N 4.770 124.986 120.300 -0.141 0.000 2.328 94 Y HA 0.599 5.149 4.550 0.001 0.000 0.337 94 Y C -0.219 175.659 175.900 -0.036 0.000 1.008 94 Y CA -0.453 57.654 58.100 0.012 0.000 1.129 94 Y CB 1.084 39.609 38.460 0.108 0.000 1.185 94 Y HN 0.531 nan 8.280 nan 0.000 0.476 95 Y N 1.487 121.990 120.300 0.337 0.000 2.549 95 Y HA 0.620 5.170 4.550 0.001 0.000 0.339 95 Y C 0.039 175.942 175.900 0.004 0.000 1.053 95 Y CA -1.384 56.860 58.100 0.240 0.000 1.105 95 Y CB 1.448 40.125 38.460 0.360 0.000 1.258 95 Y HN 0.664 nan 8.280 nan 0.000 0.478 96 C N 0.399 119.626 119.300 -0.120 0.000 2.493 96 C HA 1.025 5.485 4.460 0.001 0.000 0.326 96 C C -0.355 174.325 174.990 -0.517 0.000 1.200 96 C CA -0.935 57.620 59.018 -0.771 0.000 1.739 96 C CB 0.437 27.472 27.740 -1.174 0.000 2.300 96 C HN 1.029 nan 8.230 nan 0.000 0.500 97 A N 2.645 125.024 122.820 -0.736 0.000 2.488 97 A HA 0.794 5.114 4.320 0.001 0.000 0.298 97 A C -0.728 176.499 177.584 -0.595 0.000 1.044 97 A CA -0.685 50.901 52.037 -0.752 0.000 0.693 97 A CB 0.972 19.109 19.000 -1.437 0.000 1.272 97 A HN 1.067 nan 8.150 nan 0.000 0.402 98 K N 1.214 121.373 120.400 -0.402 0.000 2.098 98 K HA 0.652 4.973 4.320 0.001 0.000 0.261 98 K C -1.034 175.434 176.600 -0.221 0.000 0.987 98 K CA -0.521 55.581 56.287 -0.307 0.000 0.916 98 K CB 0.747 33.074 32.500 -0.288 0.000 1.039 98 K HN 0.453 nan 8.250 nan 0.000 0.455 99 Y N 1.596 121.853 120.300 -0.073 0.000 2.385 99 Y HA 0.148 4.699 4.550 0.001 0.000 0.346 99 Y C -1.824 173.980 175.900 -0.161 0.000 1.270 99 Y CA -1.651 56.419 58.100 -0.050 0.000 1.472 99 Y CB 0.246 38.753 38.460 0.079 0.000 1.354 99 Y HN 0.641 nan 8.280 nan 0.000 0.611 100 P HA 0.090 nan 4.420 nan 0.000 0.283 100 P C -0.971 176.377 177.300 0.079 0.000 1.278 100 P CA -0.440 62.565 63.100 -0.158 0.000 0.834 100 P CB 1.203 32.634 31.700 -0.448 0.000 1.150 101 H N 1.254 120.331 119.070 0.011 0.000 2.819 101 H HA 0.104 4.661 4.556 0.001 0.000 0.303 101 H C -0.429 174.855 175.328 -0.072 0.000 1.058 101 H CA 0.134 56.217 56.048 0.059 0.000 1.471 101 H CB -0.117 29.628 29.762 -0.028 0.000 1.480 101 H HN 0.365 nan 8.280 nan 0.000 0.517 102 Y N 4.089 124.179 120.300 -0.350 0.000 2.408 102 Y HA 0.435 4.986 4.550 0.001 0.000 0.324 102 Y C -1.525 174.105 175.900 -0.449 0.000 1.302 102 Y CA -1.207 56.754 58.100 -0.232 0.000 1.384 102 Y CB 0.696 38.989 38.460 -0.278 0.000 1.367 102 Y HN 0.365 nan 8.280 nan 0.000 0.525 103 Y N 1.021 121.417 120.300 0.159 0.000 2.344 103 Y HA 0.513 5.064 4.550 0.001 0.000 0.328 103 Y C 0.773 176.780 175.900 0.177 0.000 1.067 103 Y CA -0.520 57.627 58.100 0.078 0.000 1.247 103 Y CB 1.703 40.210 38.460 0.079 0.000 1.113 103 Y HN 1.081 nan 8.280 nan 0.000 0.465 104 G N 1.904 110.877 108.800 0.288 0.000 5.155 104 G HA2 -0.308 3.653 3.960 0.001 0.000 0.239 104 G HA3 -0.308 3.653 3.960 0.001 0.000 0.239 104 G C 0.167 175.151 174.900 0.141 0.000 1.409 104 G CA 0.347 45.573 45.100 0.209 0.000 0.927 104 G HN 1.008 nan 8.290 nan 0.000 0.710 105 S N -0.143 115.592 115.700 0.059 0.000 2.600 105 S HA 0.794 5.265 4.470 0.001 0.000 0.300 105 S C -0.401 173.866 174.600 -0.555 0.000 1.087 105 S CA 0.405 58.449 58.200 -0.260 0.000 0.965 105 S CB 2.264 65.341 63.200 -0.204 0.000 1.089 105 S HN 1.051 nan 8.310 nan 0.000 0.496 106 S N 1.925 117.056 115.700 -0.947 0.000 2.499 106 S HA 0.478 4.948 4.470 0.001 0.000 0.279 106 S C -0.884 172.733 174.600 -1.639 0.000 1.219 106 S CA -0.587 56.853 58.200 -1.267 0.000 1.062 106 S CB 0.010 62.354 63.200 -1.427 0.000 0.978 106 S HN 0.683 nan 8.310 nan 0.000 0.489 107 H N 1.057 119.581 119.070 -0.911 0.000 2.840 107 H HA 0.149 4.706 4.556 0.001 0.000 0.340 107 H C -1.294 173.658 175.328 -0.628 0.000 1.004 107 H CA -0.699 54.962 56.048 -0.645 0.000 1.288 107 H CB 0.719 30.388 29.762 -0.155 0.000 1.607 107 H HN 0.743 nan 8.280 nan 0.000 0.522 108 W N 5.452 126.653 121.300 -0.165 0.000 1.864 108 W HA 0.191 4.852 4.660 0.001 0.000 0.425 108 W C -0.157 176.252 176.519 -0.184 0.000 0.791 108 W CA -0.844 56.325 57.345 -0.293 0.000 1.650 108 W CB -0.356 28.878 29.460 -0.378 0.000 1.791 108 W HN 0.439 nan 8.180 nan 0.000 0.266 109 Y N -0.710 119.570 120.300 -0.033 0.000 2.549 109 Y HA 0.755 5.305 4.550 0.001 0.000 0.339 109 Y C -0.738 175.037 175.900 -0.208 0.000 1.053 109 Y CA -3.142 54.776 58.100 -0.304 0.000 1.105 109 Y CB 0.586 38.955 38.460 -0.152 0.000 1.258 109 Y HN -0.051 nan 8.280 nan 0.000 0.478 110 F N 2.693 122.769 119.950 0.211 0.000 2.404 110 F HA 0.244 4.771 4.527 0.001 0.000 0.358 110 F C 0.825 176.682 175.800 0.096 0.000 1.120 110 F CA -1.515 56.413 58.000 -0.121 0.000 1.144 110 F CB 0.771 39.426 39.000 -0.575 0.000 1.133 110 F HN 0.735 nan 8.300 nan 0.000 0.495 111 D N 1.097 121.577 120.400 0.133 0.000 2.338 111 D HA 0.011 4.652 4.640 0.001 0.000 0.224 111 D C 0.060 176.481 176.300 0.202 0.000 0.967 111 D CA 0.757 54.903 54.000 0.244 0.000 0.896 111 D CB 0.067 40.993 40.800 0.210 0.000 1.028 111 D HN 0.195 nan 8.370 nan 0.000 0.493 112 V N 1.060 120.990 119.914 0.027 0.000 2.448 112 V HA 0.368 4.489 4.120 0.001 0.000 0.295 112 V C -1.032 175.087 176.094 0.042 0.000 1.025 112 V CA -0.914 61.435 62.300 0.083 0.000 0.859 112 V CB 1.382 33.182 31.823 -0.038 0.000 0.988 112 V HN 0.086 nan 8.190 nan 0.000 0.431 113 W N 2.102 123.383 121.300 -0.032 0.000 2.647 113 W HA 0.767 5.428 4.660 0.001 0.000 0.353 113 W C 0.764 177.291 176.519 0.014 0.000 1.080 113 W CA -0.470 56.850 57.345 -0.041 0.000 1.208 113 W CB 1.191 30.598 29.460 -0.088 0.000 1.396 113 W HN 0.751 nan 8.180 nan 0.000 0.573 114 G N 0.340 109.326 108.800 0.311 0.000 2.563 114 G HA2 0.306 4.267 3.960 0.001 0.000 0.283 114 G HA3 0.306 4.267 3.960 0.001 0.000 0.283 114 G C 0.130 175.231 174.900 0.336 0.000 1.309 114 G CA -0.438 44.807 45.100 0.242 0.000 1.022 114 G HN 0.494 nan 8.290 nan 0.000 0.501 115 Q N -0.777 119.160 119.800 0.229 0.000 2.378 115 Q HA 0.363 4.703 4.340 0.001 0.000 0.205 115 Q C 1.159 177.283 176.000 0.206 0.000 0.954 115 Q CA 0.391 56.321 55.803 0.212 0.000 0.901 115 Q CB -0.347 28.460 28.738 0.116 0.000 0.981 115 Q HN 1.461 nan 8.270 nan 0.000 0.483 116 G N 0.301 109.174 108.800 0.122 0.000 2.721 116 G HA2 -0.022 3.938 3.960 0.001 0.000 0.686 116 G HA3 -0.022 3.938 3.960 0.001 0.000 0.686 116 G C -0.424 174.411 174.900 -0.108 0.000 1.236 116 G CA -0.413 44.541 45.100 -0.244 0.000 0.786 116 G HN 0.529 nan 8.290 nan 0.000 0.616 117 T N 0.093 114.606 114.554 -0.069 0.000 2.861 117 T HA 0.686 5.036 4.350 0.001 0.000 0.287 117 T C 0.201 174.921 174.700 0.034 0.000 1.003 117 T CA -0.891 61.212 62.100 0.004 0.000 0.977 117 T CB 2.254 71.150 68.868 0.046 0.000 0.996 117 T HN 0.985 nan 8.240 nan 0.000 0.448 118 L N 3.297 124.530 121.223 0.016 0.000 2.331 118 L HA 0.573 4.914 4.340 0.001 0.000 0.278 118 L C -0.917 175.989 176.870 0.060 0.000 1.106 118 L CA -0.659 54.206 54.840 0.042 0.000 0.824 118 L CB 0.983 43.040 42.059 -0.004 0.000 1.142 118 L HN 0.572 nan 8.230 nan 0.000 0.443 119 V N 3.590 123.583 119.914 0.131 0.000 2.409 119 V HA 0.313 4.434 4.120 0.001 0.000 0.291 119 V C 0.113 176.268 176.094 0.100 0.000 1.020 119 V CA -0.467 61.881 62.300 0.080 0.000 0.848 119 V CB 1.877 33.719 31.823 0.033 0.000 0.990 119 V HN 0.806 nan 8.190 nan 0.000 0.430 120 T N 4.815 119.403 114.554 0.056 0.000 2.833 120 T HA 0.520 4.871 4.350 0.001 0.000 0.297 120 T C -0.735 174.025 174.700 0.101 0.000 1.015 120 T CA -0.421 61.722 62.100 0.071 0.000 0.963 120 T CB 1.068 69.939 68.868 0.004 0.000 0.955 120 T HN 0.310 nan 8.240 nan 0.000 0.449 121 V N 5.249 125.236 119.914 0.122 0.000 2.353 121 V HA 0.624 4.744 4.120 0.001 0.000 0.264 121 V C 0.440 176.627 176.094 0.154 0.000 1.049 121 V CA -0.261 62.111 62.300 0.119 0.000 0.896 121 V CB 0.397 32.284 31.823 0.108 0.000 1.025 121 V HN 0.964 nan 8.190 nan 0.000 0.475 122 S N 2.813 118.618 115.700 0.175 0.000 2.537 122 S HA 0.384 4.855 4.470 0.001 0.000 0.270 122 S C 0.713 175.389 174.600 0.126 0.000 1.142 122 S CA 0.051 58.366 58.200 0.191 0.000 0.870 122 S CB 2.182 65.609 63.200 0.378 0.000 1.112 122 S HN 0.794 nan 8.310 nan 0.000 0.466 123 S N 1.874 117.611 115.700 0.061 0.000 2.593 123 S HA 0.432 4.903 4.470 0.001 0.000 0.217 123 S C 0.837 175.420 174.600 -0.029 0.000 0.966 123 S CA 0.148 58.360 58.200 0.021 0.000 0.914 123 S CB -0.178 63.026 63.200 0.007 0.000 0.776 123 S HN 1.026 nan 8.310 nan 0.000 0.523 124 A N 1.688 124.448 122.820 -0.100 0.000 2.386 124 A HA 0.635 4.956 4.320 0.001 0.000 0.248 124 A C 0.515 177.993 177.584 -0.178 0.000 1.082 124 A CA -0.403 51.463 52.037 -0.284 0.000 0.789 124 A CB 0.272 18.831 19.000 -0.736 0.000 1.025 124 A HN 0.329 nan 8.150 nan 0.000 0.490 125 S N -0.099 115.508 115.700 -0.155 0.000 2.652 125 S HA 0.471 4.942 4.470 0.001 0.000 0.270 125 S C 0.508 175.186 174.600 0.130 0.000 1.243 125 S CA -0.459 57.744 58.200 0.004 0.000 0.999 125 S CB 0.879 64.081 63.200 0.004 0.000 0.973 125 S HN 0.806 nan 8.310 nan 0.000 0.544 126 T N 2.298 116.984 114.554 0.221 0.000 2.898 126 T HA 0.393 4.743 4.350 0.001 0.000 0.301 126 T C -0.075 174.787 174.700 0.270 0.000 1.049 126 T CA -0.387 61.910 62.100 0.329 0.000 1.095 126 T CB 0.294 69.295 68.868 0.220 0.000 0.976 126 T HN 0.507 nan 8.240 nan 0.000 0.539 127 K N 0.360 120.974 120.400 0.356 0.000 2.571 127 K HA 0.490 4.811 4.320 0.001 0.000 0.252 127 K C -0.107 176.666 176.600 0.288 0.000 0.956 127 K CA -0.601 55.843 56.287 0.261 0.000 0.822 127 K CB 1.395 34.021 32.500 0.210 0.000 1.286 127 K HN 0.821 nan 8.250 nan 0.000 0.439 128 G N 3.486 112.420 108.800 0.223 0.000 2.539 128 G HA2 0.380 4.341 3.960 0.001 0.000 0.258 128 G HA3 0.380 4.341 3.960 0.001 0.000 0.258 128 G C -2.489 172.446 174.900 0.057 0.000 1.202 128 G CA -0.943 44.278 45.100 0.201 0.000 0.851 128 G HN 0.419 nan 8.290 nan 0.000 0.556 129 P HA 0.326 nan 4.420 nan 0.000 0.287 129 P C -0.777 176.460 177.300 -0.104 0.000 1.270 129 P CA -0.529 62.549 63.100 -0.037 0.000 0.844 129 P CB 1.902 33.530 31.700 -0.120 0.000 1.068 130 S N 0.901 116.487 115.700 -0.190 0.000 2.438 130 S HA 0.324 4.794 4.470 0.001 0.000 0.316 130 S C 0.042 174.158 174.600 -0.808 0.000 1.084 130 S CA -0.602 57.327 58.200 -0.451 0.000 1.107 130 S CB 0.537 63.474 63.200 -0.437 0.000 0.981 130 S HN 0.182 nan 8.310 nan 0.000 0.466 131 V N 4.841 124.388 119.914 -0.611 0.000 2.461 131 V HA 0.438 4.559 4.120 0.001 0.000 0.275 131 V C -0.876 174.918 176.094 -0.501 0.000 1.047 131 V CA -0.288 61.730 62.300 -0.469 0.000 0.955 131 V CB -0.042 31.647 31.823 -0.223 0.000 0.988 131 V HN 0.690 nan 8.190 nan 0.000 0.471 132 F N 6.393 126.364 119.950 0.035 0.000 2.460 132 F HA 0.515 5.043 4.527 0.001 0.000 0.341 132 F C -1.978 173.853 175.800 0.052 0.000 1.130 132 F CA -3.125 54.899 58.000 0.039 0.000 0.962 132 F CB 1.701 40.726 39.000 0.041 0.000 1.171 132 F HN 0.314 nan 8.300 nan 0.000 0.436 133 P HA 0.115 nan 4.420 nan 0.000 0.269 133 P C -0.572 176.834 177.300 0.178 0.000 1.215 133 P CA -0.051 63.153 63.100 0.173 0.000 0.780 133 P CB 1.412 33.198 31.700 0.144 0.000 0.898 134 L N 1.431 122.764 121.223 0.183 0.000 2.506 134 L HA 0.376 4.717 4.340 0.001 0.000 0.247 134 L C 0.779 177.723 176.870 0.123 0.000 1.141 134 L CA -0.865 54.063 54.840 0.147 0.000 0.973 134 L CB 0.503 42.658 42.059 0.159 0.000 1.319 134 L HN 0.362 nan 8.230 nan 0.000 0.455 135 A N 3.644 126.526 122.820 0.103 0.000 2.546 135 A HA 0.356 4.676 4.320 0.001 0.000 0.243 135 A C -1.649 175.968 177.584 0.054 0.000 1.063 135 A CA -0.646 51.441 52.037 0.084 0.000 0.757 135 A CB -0.462 18.582 19.000 0.074 0.000 0.991 135 A HN 0.391 nan 8.150 nan 0.000 0.503 136 P HA 0.249 nan 4.420 nan 0.000 0.285 136 P C 0.194 177.503 177.300 0.016 0.000 1.282 136 P CA 0.181 63.287 63.100 0.010 0.000 0.778 136 P CB 0.143 31.834 31.700 -0.015 0.000 1.222 145 T N 0.744 115.290 114.554 -0.013 0.000 2.879 145 T HA 0.723 5.074 4.350 0.001 0.000 0.290 145 T C -0.291 174.388 174.700 -0.034 0.000 0.993 145 T CA 0.425 62.510 62.100 -0.026 0.000 0.975 145 T CB 1.454 70.306 68.868 -0.027 0.000 0.981 145 T HN 1.220 nan 8.240 nan 0.000 0.439 146 A N 2.306 125.094 122.820 -0.054 0.000 2.324 146 A HA 0.907 5.228 4.320 0.001 0.000 0.330 146 A C -0.027 177.493 177.584 -0.107 0.000 1.165 146 A CA -0.768 51.230 52.037 -0.065 0.000 0.813 146 A CB 0.777 19.742 19.000 -0.058 0.000 1.197 146 A HN 1.022 nan 8.150 nan 0.000 0.484 147 A N 1.626 124.396 122.820 -0.083 0.000 2.324 147 A HA 0.789 5.110 4.320 0.001 0.000 0.330 147 A C -0.256 177.270 177.584 -0.096 0.000 1.165 147 A CA -0.440 51.539 52.037 -0.097 0.000 0.813 147 A CB 0.323 19.299 19.000 -0.039 0.000 1.197 147 A HN 1.724 nan 8.150 nan 0.000 0.484 148 L N -0.468 120.670 121.223 -0.142 0.000 2.389 148 L HA 1.094 5.435 4.340 0.001 0.000 0.249 148 L C 0.101 176.962 176.870 -0.015 0.000 1.083 148 L CA -0.497 54.297 54.840 -0.077 0.000 0.876 148 L CB 1.560 43.532 42.059 -0.146 0.000 1.489 148 L HN 1.248 nan 8.230 nan 0.000 0.412 149 G N -1.401 107.522 108.800 0.205 0.000 2.341 149 G HA2 0.523 4.484 3.960 0.001 0.000 0.299 149 G HA3 0.523 4.484 3.960 0.001 0.000 0.299 149 G C -2.098 173.098 174.900 0.493 0.000 1.274 149 G CA -0.215 45.149 45.100 0.439 0.000 0.853 149 G HN 0.828 nan 8.290 nan 0.000 0.493 150 C N -0.985 118.563 119.300 0.413 0.000 2.985 150 C HA 0.743 5.204 4.460 0.001 0.000 0.314 150 C C -0.979 174.128 174.990 0.195 0.000 1.215 150 C CA -0.547 58.605 59.018 0.222 0.000 1.414 150 C CB 1.176 28.944 27.740 0.047 0.000 1.842 150 C HN 0.809 nan 8.230 nan 0.000 0.477 151 L N 3.201 124.525 121.223 0.169 0.000 2.316 151 L HA 0.650 4.990 4.340 0.001 0.000 0.280 151 L C -0.569 176.358 176.870 0.094 0.000 1.006 151 L CA 0.051 54.999 54.840 0.180 0.000 0.836 151 L CB 1.392 43.605 42.059 0.257 0.000 1.221 151 L HN 0.559 nan 8.230 nan 0.000 0.418 152 V N 5.201 125.170 119.914 0.091 0.000 2.270 152 V HA 0.408 4.529 4.120 0.001 0.000 0.263 152 V C 0.231 176.413 176.094 0.146 0.000 1.066 152 V CA -0.713 61.614 62.300 0.045 0.000 0.857 152 V CB -0.107 31.749 31.823 0.055 0.000 1.099 152 V HN 0.608 nan 8.190 nan 0.000 0.476 153 K N 2.051 122.502 120.400 0.084 0.000 2.118 153 K HA 0.496 4.817 4.320 0.001 0.000 0.254 153 K C -0.826 175.843 176.600 0.114 0.000 0.961 153 K CA -0.854 55.516 56.287 0.138 0.000 0.876 153 K CB 1.174 33.809 32.500 0.226 0.000 1.077 153 K HN 0.527 nan 8.250 nan 0.000 0.440 154 D N 1.100 121.550 120.400 0.083 0.000 4.161 154 D HA -0.180 4.461 4.640 0.001 0.000 0.246 154 D C -1.454 174.929 176.300 0.138 0.000 1.064 154 D CA 1.222 55.265 54.000 0.073 0.000 1.187 154 D CB -1.009 39.843 40.800 0.087 0.000 0.871 154 D HN 0.536 nan 8.370 nan 0.000 0.413 155 Y N 0.046 120.359 120.300 0.022 0.000 2.604 155 Y HA 0.754 5.305 4.550 0.001 0.000 0.331 155 Y C -2.059 173.952 175.900 0.186 0.000 1.158 155 Y CA -1.691 56.377 58.100 -0.053 0.000 1.056 155 Y CB 1.159 39.368 38.460 -0.419 0.000 1.330 155 Y HN 0.093 nan 8.280 nan 0.000 0.457 156 F N 5.328 125.471 119.950 0.320 0.000 2.635 156 F HA 0.765 5.293 4.527 0.001 0.000 0.314 156 F C -2.945 173.108 175.800 0.421 0.000 1.119 156 F CA -1.929 56.292 58.000 0.368 0.000 1.000 156 F CB 2.507 41.639 39.000 0.221 0.000 1.278 156 F HN 0.452 nan 8.300 nan 0.000 0.446 157 P HA 0.283 nan 4.420 nan 0.000 0.346 157 P C -1.039 176.200 177.300 -0.103 0.000 1.325 157 P CA -0.044 62.479 63.100 -0.961 0.000 0.803 157 P CB 1.257 32.307 31.700 -1.083 0.000 1.856 158 E N -0.192 119.848 120.200 -0.267 0.000 2.280 158 E HA 0.372 4.723 4.350 0.001 0.000 0.264 158 E C -1.861 174.717 176.600 -0.037 0.000 1.064 158 E CA -1.492 54.865 56.400 -0.072 0.000 0.900 158 E CB 0.470 29.977 29.700 -0.322 0.000 1.123 158 E HN 0.424 nan 8.360 nan 0.000 0.418 159 P HA 0.423 nan 4.420 nan 0.000 0.348 159 P C -1.185 176.061 177.300 -0.090 0.000 1.239 159 P CA -0.502 62.594 63.100 -0.008 0.000 0.783 159 P CB 1.349 33.032 31.700 -0.029 0.000 1.515 160 V N -1.745 118.066 119.914 -0.171 0.000 3.087 160 V HA 0.555 4.676 4.120 0.001 0.000 0.306 160 V C -1.395 174.628 176.094 -0.117 0.000 1.187 160 V CA -0.394 61.762 62.300 -0.239 0.000 0.999 160 V CB 2.110 33.583 31.823 -0.584 0.000 1.049 160 V HN 0.642 nan 8.190 nan 0.000 0.431 161 T N 4.206 118.702 114.554 -0.097 0.000 2.807 161 T HA 0.736 5.087 4.350 0.001 0.000 0.279 161 T C -0.951 173.708 174.700 -0.068 0.000 0.993 161 T CA -0.466 61.598 62.100 -0.060 0.000 0.970 161 T CB 1.524 70.362 68.868 -0.050 0.000 0.950 161 T HN 0.644 nan 8.240 nan 0.000 0.441 162 V N 3.075 122.965 119.914 -0.042 0.000 2.525 162 V HA 0.719 4.840 4.120 0.001 0.000 0.299 162 V C 0.011 176.084 176.094 -0.035 0.000 1.034 162 V CA -0.786 61.471 62.300 -0.071 0.000 0.863 162 V CB 1.622 33.427 31.823 -0.030 0.000 0.999 162 V HN 1.093 nan 8.190 nan 0.000 0.423 163 S N 3.053 118.688 115.700 -0.108 0.000 2.715 163 S HA 0.855 5.326 4.470 0.001 0.000 0.307 163 S C -1.720 172.810 174.600 -0.116 0.000 1.119 163 S CA -0.744 57.452 58.200 -0.006 0.000 0.937 163 S CB 2.104 65.306 63.200 0.004 0.000 1.150 163 S HN 0.523 nan 8.310 nan 0.000 0.521 164 W N 0.664 121.978 121.300 0.024 0.000 2.781 164 W HA 0.547 5.207 4.660 0.001 0.000 0.333 164 W C -0.304 176.243 176.519 0.047 0.000 1.047 164 W CA -0.275 57.097 57.345 0.046 0.000 1.236 164 W CB 1.057 30.552 29.460 0.058 0.000 1.394 164 W HN 0.832 nan 8.180 nan 0.000 0.466 165 N N 2.217 121.065 118.700 0.246 0.000 2.738 165 N HA -0.238 4.502 4.740 0.001 0.000 0.249 165 N C 0.395 175.957 175.510 0.086 0.000 1.047 165 N CA 1.726 54.868 53.050 0.153 0.000 0.707 165 N CB -1.449 37.143 38.487 0.175 0.000 0.937 165 N HN 0.586 nan 8.380 nan 0.000 0.545 166 S N -3.410 112.321 115.700 0.050 0.000 3.146 166 S HA -0.216 4.255 4.470 0.001 0.000 0.285 166 S C 1.304 175.927 174.600 0.038 0.000 1.293 166 S CA 2.050 60.266 58.200 0.027 0.000 1.137 166 S CB -1.450 61.761 63.200 0.017 0.000 1.357 166 S HN 1.694 nan 8.310 nan 0.000 0.678 167 G N -0.560 108.281 108.800 0.068 0.000 2.192 167 G HA2 0.043 4.004 3.960 0.001 0.000 0.193 167 G HA3 0.043 4.004 3.960 0.001 0.000 0.193 167 G C 0.748 175.689 174.900 0.067 0.000 0.999 167 G CA 0.855 45.994 45.100 0.066 0.000 0.659 167 G HN 1.560 nan 8.290 nan 0.000 0.503 168 A N -0.749 122.115 122.820 0.073 0.000 2.014 168 A HA 0.564 4.884 4.320 0.001 0.000 0.218 168 A C 1.174 178.804 177.584 0.075 0.000 1.163 168 A CA 1.690 53.764 52.037 0.061 0.000 0.652 168 A CB 0.039 19.069 19.000 0.051 0.000 0.808 168 A HN 1.262 nan 8.150 nan 0.000 0.449 169 L N 1.017 122.312 121.223 0.120 0.000 2.301 169 L HA 0.451 4.791 4.340 0.001 0.000 0.278 169 L C 0.818 177.747 176.870 0.098 0.000 1.022 169 L CA 0.760 55.670 54.840 0.115 0.000 0.854 169 L CB 1.229 43.395 42.059 0.179 0.000 1.226 169 L HN 0.231 nan 8.230 nan 0.000 0.429 170 T N -1.576 112.998 114.554 0.035 0.000 2.975 170 T HA 0.261 4.612 4.350 0.001 0.000 0.257 170 T C 0.653 175.317 174.700 -0.059 0.000 1.003 170 T CA -0.028 62.076 62.100 0.006 0.000 0.932 170 T CB -0.017 68.857 68.868 0.009 0.000 1.087 170 T HN 0.433 nan 8.240 nan 0.000 0.512 171 S N 1.137 116.798 115.700 -0.065 0.000 2.545 171 S HA 0.540 5.011 4.470 0.001 0.000 0.275 171 S C 1.503 176.008 174.600 -0.159 0.000 1.299 171 S CA 0.111 58.253 58.200 -0.097 0.000 1.048 171 S CB 0.731 63.895 63.200 -0.060 0.000 0.938 171 S HN 0.903 nan 8.310 nan 0.000 0.496 172 G N 1.597 110.278 108.800 -0.198 0.000 2.212 172 G HA2 -0.267 3.694 3.960 0.001 0.000 0.266 172 G HA3 -0.267 3.694 3.960 0.001 0.000 0.266 172 G C 0.179 174.870 174.900 -0.348 0.000 0.978 172 G CA 0.133 45.089 45.100 -0.240 0.000 0.632 172 G HN 0.727 nan 8.290 nan 0.000 0.537 173 V N 2.147 121.847 119.914 -0.358 0.000 2.572 173 V HA 0.386 4.507 4.120 0.001 0.000 0.291 173 V C 0.391 176.245 176.094 -0.401 0.000 1.039 173 V CA -0.109 61.984 62.300 -0.345 0.000 1.055 173 V CB 1.156 32.853 31.823 -0.210 0.000 0.969 173 V HN 0.351 nan 8.190 nan 0.000 0.482 174 H N 2.482 121.467 119.070 -0.142 0.000 2.675 174 H HA 0.294 4.851 4.556 0.001 0.000 0.258 174 H C -0.149 174.994 175.328 -0.308 0.000 1.271 174 H CA -0.372 55.511 56.048 -0.275 0.000 1.462 174 H CB 1.375 30.963 29.762 -0.290 0.000 1.467 174 H HN 0.598 nan 8.280 nan 0.000 0.501 175 T N 4.099 118.587 114.554 -0.110 0.000 2.780 175 T HA 0.231 4.582 4.350 0.001 0.000 0.294 175 T C 0.435 175.026 174.700 -0.183 0.000 0.949 175 T CA -0.162 61.934 62.100 -0.006 0.000 1.074 175 T CB 0.181 69.091 68.868 0.069 0.000 0.910 175 T HN 0.144 nan 8.240 nan 0.000 0.501 176 F N 3.621 123.650 119.950 0.132 0.000 2.379 176 F HA 0.400 4.928 4.527 0.001 0.000 0.332 176 F C -1.773 174.085 175.800 0.096 0.000 1.096 176 F CA -2.578 55.482 58.000 0.101 0.000 1.105 176 F CB 0.359 39.410 39.000 0.084 0.000 1.189 176 F HN 0.344 nan 8.300 nan 0.000 0.515 177 P HA 0.102 nan 4.420 nan 0.000 0.265 177 P C -1.004 176.407 177.300 0.185 0.000 1.193 177 P CA -0.184 63.019 63.100 0.172 0.000 0.765 177 P CB 0.449 32.236 31.700 0.146 0.000 0.823 178 A N 3.479 126.393 122.820 0.157 0.000 2.488 178 A HA 0.245 4.566 4.320 0.001 0.000 0.249 178 A C 0.020 177.709 177.584 0.176 0.000 1.083 178 A CA -0.107 52.031 52.037 0.167 0.000 0.768 178 A CB -0.092 18.992 19.000 0.140 0.000 1.017 178 A HN 0.458 nan 8.150 nan 0.000 0.496 179 V N 5.797 125.809 119.914 0.164 0.000 2.394 179 V HA 0.297 4.418 4.120 0.001 0.000 0.282 179 V C 0.095 176.265 176.094 0.128 0.000 1.031 179 V CA -0.947 61.436 62.300 0.138 0.000 0.881 179 V CB 1.305 33.175 31.823 0.078 0.000 0.982 179 V HN 0.838 nan 8.190 nan 0.000 0.451 180 L N 7.647 128.944 121.223 0.123 0.000 2.515 180 L HA 0.267 4.608 4.340 0.001 0.000 0.281 180 L C 0.649 177.432 176.870 -0.146 0.000 1.131 180 L CA 0.467 55.230 54.840 -0.129 0.000 0.905 180 L CB 0.362 42.369 42.059 -0.086 0.000 1.246 180 L HN 0.826 nan 8.230 nan 0.000 0.463 181 Q N 1.880 121.569 119.800 -0.185 0.000 2.479 181 Q HA -0.047 4.294 4.340 0.001 0.000 0.267 181 Q C 1.550 177.481 176.000 -0.117 0.000 1.071 181 Q CA 0.557 56.289 55.803 -0.118 0.000 0.935 181 Q CB 0.773 29.447 28.738 -0.108 0.000 1.295 181 Q HN 0.836 nan 8.270 nan 0.000 0.476 182 S N -0.249 115.407 115.700 -0.072 0.000 2.400 182 S HA -0.180 4.291 4.470 0.001 0.000 0.232 182 S C 1.595 176.153 174.600 -0.070 0.000 1.025 182 S CA 1.473 59.637 58.200 -0.059 0.000 0.993 182 S CB -0.342 62.835 63.200 -0.039 0.000 0.808 182 S HN 0.663 nan 8.310 nan 0.000 0.478 183 S N 0.684 116.338 115.700 -0.077 0.000 2.786 183 S HA 0.428 4.899 4.470 0.001 0.000 0.223 183 S C 1.455 175.990 174.600 -0.109 0.000 0.956 183 S CA 0.215 58.369 58.200 -0.076 0.000 0.961 183 S CB -0.993 62.173 63.200 -0.057 0.000 0.784 183 S HN 1.461 nan 8.310 nan 0.000 0.519 184 G N 0.485 109.199 108.800 -0.143 0.000 2.168 184 G HA2 -0.252 3.708 3.960 0.001 0.000 0.257 184 G HA3 -0.252 3.708 3.960 0.001 0.000 0.257 184 G C -0.106 174.646 174.900 -0.246 0.000 0.997 184 G CA 0.693 45.684 45.100 -0.182 0.000 0.708 184 G HN 0.564 nan 8.290 nan 0.000 0.520 185 L N -1.725 119.328 121.223 -0.284 0.000 2.271 185 L HA 0.817 5.158 4.340 0.001 0.000 0.265 185 L C 0.195 176.745 176.870 -0.532 0.000 1.013 185 L CA -1.575 53.092 54.840 -0.288 0.000 0.820 185 L CB 1.398 43.387 42.059 -0.117 0.000 1.352 185 L HN 0.088 nan 8.230 nan 0.000 0.443 186 Y N -0.700 119.393 120.300 -0.344 0.000 2.598 186 Y HA 0.668 5.218 4.550 0.001 0.000 0.340 186 Y C 0.084 175.614 175.900 -0.617 0.000 1.038 186 Y CA -0.645 57.147 58.100 -0.513 0.000 1.100 186 Y CB 2.183 40.202 38.460 -0.737 0.000 1.281 186 Y HN 0.407 nan 8.280 nan 0.000 0.488 187 S N 1.081 116.697 115.700 -0.140 0.000 2.558 187 S HA 0.757 5.228 4.470 0.001 0.000 0.277 187 S C -2.042 172.649 174.600 0.152 0.000 1.143 187 S CA -0.654 57.569 58.200 0.038 0.000 0.865 187 S CB 0.590 63.821 63.200 0.053 0.000 1.102 187 S HN 0.685 nan 8.310 nan 0.000 0.454 188 L N 0.542 121.902 121.223 0.228 0.000 2.357 188 L HA 1.015 5.356 4.340 0.001 0.000 0.244 188 L C -0.748 176.259 176.870 0.228 0.000 1.115 188 L CA -0.698 54.280 54.840 0.231 0.000 0.919 188 L CB 1.178 43.395 42.059 0.264 0.000 1.532 188 L HN 0.462 nan 8.230 nan 0.000 0.416 189 S N -0.710 115.166 115.700 0.294 0.000 2.541 189 S HA 0.721 5.192 4.470 0.001 0.000 0.280 189 S C -1.012 173.844 174.600 0.427 0.000 1.112 189 S CA -0.593 57.797 58.200 0.317 0.000 0.925 189 S CB 1.614 64.963 63.200 0.249 0.000 1.067 189 S HN 0.743 nan 8.310 nan 0.000 0.479 190 S N 2.250 118.187 115.700 0.394 0.000 2.667 190 S HA 0.581 5.052 4.470 0.001 0.000 0.304 190 S C -0.469 174.443 174.600 0.520 0.000 1.135 190 S CA -0.405 58.073 58.200 0.462 0.000 1.125 190 S CB 0.144 63.634 63.200 0.483 0.000 0.996 190 S HN 0.486 nan 8.310 nan 0.000 0.474 191 V N 4.195 124.313 119.914 0.339 0.000 2.973 191 V HA 0.783 4.904 4.120 0.001 0.000 0.314 191 V C -0.093 175.887 176.094 -0.190 0.000 1.066 191 V CA -0.451 61.934 62.300 0.142 0.000 1.021 191 V CB 1.896 33.888 31.823 0.280 0.000 1.076 191 V HN 0.614 nan 8.190 nan 0.000 0.462 192 V N 2.293 121.988 119.914 -0.364 0.000 2.823 192 V HA 0.525 4.646 4.120 0.001 0.000 0.296 192 V C -0.519 175.352 176.094 -0.371 0.000 1.250 192 V CA -0.053 61.938 62.300 -0.514 0.000 0.939 192 V CB 2.499 33.714 31.823 -1.014 0.000 1.062 192 V HN 1.071 nan 8.190 nan 0.000 0.433 193 T N 4.352 118.760 114.554 -0.244 0.000 2.758 193 T HA 0.803 5.154 4.350 0.001 0.000 0.285 193 T C -0.260 174.334 174.700 -0.176 0.000 0.981 193 T CA -0.103 61.891 62.100 -0.177 0.000 0.965 193 T CB 1.200 70.022 68.868 -0.077 0.000 0.927 193 T HN 1.544 nan 8.240 nan 0.000 0.448 194 V N 0.331 120.130 119.914 -0.191 0.000 3.181 194 V HA 0.856 4.977 4.120 0.001 0.000 0.314 194 V C -3.053 173.001 176.094 -0.067 0.000 1.173 194 V CA -3.343 58.880 62.300 -0.128 0.000 1.052 194 V CB 1.288 33.000 31.823 -0.185 0.000 1.123 194 V HN 0.573 nan 8.190 nan 0.000 0.454 195 P HA 0.341 nan 4.420 nan 0.000 0.274 195 P C 0.539 177.845 177.300 0.010 0.000 1.246 195 P CA 0.018 63.120 63.100 0.002 0.000 0.795 195 P CB 0.803 32.516 31.700 0.022 0.000 1.006 196 S N -0.451 115.254 115.700 0.009 0.000 2.428 196 S HA -0.100 4.371 4.470 0.001 0.000 0.230 196 S C 1.804 176.424 174.600 0.033 0.000 1.014 196 S CA 1.326 59.535 58.200 0.015 0.000 0.957 196 S CB -0.623 62.582 63.200 0.010 0.000 0.784 196 S HN 0.437 nan 8.310 nan 0.000 0.499 197 S N 2.440 118.161 115.700 0.036 0.000 2.343 197 S HA -0.116 4.355 4.470 0.001 0.000 0.219 197 S C 2.239 176.875 174.600 0.060 0.000 1.033 197 S CA 1.485 59.709 58.200 0.041 0.000 1.014 197 S CB -0.622 62.597 63.200 0.032 0.000 0.915 197 S HN 0.763 nan 8.310 nan 0.000 0.435 198 S N 2.161 117.911 115.700 0.083 0.000 2.584 198 S HA 0.070 4.541 4.470 0.001 0.000 0.240 198 S C 1.533 176.234 174.600 0.167 0.000 0.975 198 S CA 0.424 58.690 58.200 0.110 0.000 0.949 198 S CB -0.864 62.420 63.200 0.140 0.000 0.761 198 S HN 0.409 nan 8.310 nan 0.000 0.536 199 L N 0.607 121.930 121.223 0.166 0.000 2.353 199 L HA 0.022 4.362 4.340 0.001 0.000 0.220 199 L C 2.512 179.465 176.870 0.138 0.000 1.133 199 L CA 1.096 56.052 54.840 0.193 0.000 0.798 199 L CB -0.744 41.382 42.059 0.111 0.000 0.922 199 L HN 0.587 nan 8.230 nan 0.000 0.445 200 G N -1.507 107.346 108.800 0.088 0.000 2.921 200 G HA2 -0.024 3.937 3.960 0.001 0.000 0.213 200 G HA3 -0.024 3.937 3.960 0.001 0.000 0.213 200 G C 1.401 176.323 174.900 0.037 0.000 1.143 200 G CA 0.812 45.947 45.100 0.059 0.000 0.764 200 G HN 0.396 nan 8.290 nan 0.000 0.542 201 T N -2.860 111.710 114.554 0.027 0.000 2.989 201 T HA 0.225 4.576 4.350 0.001 0.000 0.250 201 T C 0.877 175.549 174.700 -0.046 0.000 0.981 201 T CA -0.083 62.016 62.100 -0.002 0.000 0.980 201 T CB 0.203 69.071 68.868 -0.000 0.000 1.133 201 T HN 0.114 nan 8.240 nan 0.000 0.489 202 Q N 2.764 122.518 119.800 -0.076 0.000 2.279 202 Q HA 0.440 4.780 4.340 0.001 0.000 0.256 202 Q C -0.971 174.780 176.000 -0.415 0.000 0.937 202 Q CA 0.117 55.762 55.803 -0.263 0.000 0.933 202 Q CB 0.820 29.362 28.738 -0.326 0.000 1.189 202 Q HN 0.269 nan 8.270 nan 0.000 0.417 203 T N 4.963 119.281 114.554 -0.394 0.000 2.806 203 T HA 0.357 4.708 4.350 0.001 0.000 0.290 203 T C -1.030 173.428 174.700 -0.402 0.000 0.966 203 T CA -0.046 61.899 62.100 -0.259 0.000 1.060 203 T CB 0.179 68.982 68.868 -0.108 0.000 0.927 203 T HN 0.398 nan 8.240 nan 0.000 0.485 204 Y N 2.942 123.322 120.300 0.132 0.000 2.328 204 Y HA 0.501 5.051 4.550 0.001 0.000 0.333 204 Y C -0.026 176.025 175.900 0.250 0.000 0.958 204 Y CA -1.356 56.883 58.100 0.232 0.000 1.167 204 Y CB 0.865 39.484 38.460 0.264 0.000 1.151 204 Y HN 0.379 nan 8.280 nan 0.000 0.470 205 I N 3.334 124.111 120.570 0.345 0.000 2.530 205 I HA 0.371 4.542 4.170 0.001 0.000 0.297 205 I C -0.202 175.825 176.117 -0.150 0.000 1.011 205 I CA -1.291 60.067 61.300 0.096 0.000 1.107 205 I CB 1.395 39.414 38.000 0.033 0.000 1.285 205 I HN 0.725 nan 8.210 nan 0.000 0.436 206 C N 3.179 122.179 119.300 -0.500 0.000 2.293 206 C HA 0.594 5.055 4.460 0.001 0.000 0.323 206 C C -0.291 174.406 174.990 -0.487 0.000 1.240 206 C CA -0.874 57.555 59.018 -0.982 0.000 1.497 206 C CB -0.883 26.094 27.740 -1.272 0.000 2.171 206 C HN 0.800 nan 8.230 nan 0.000 0.465 207 N N 2.955 121.426 118.700 -0.382 0.000 2.645 207 N HA 0.442 5.183 4.740 0.001 0.000 0.233 207 N C -0.104 175.289 175.510 -0.196 0.000 1.058 207 N CA -0.387 52.534 53.050 -0.215 0.000 0.942 207 N CB 1.263 39.673 38.487 -0.129 0.000 1.210 207 N HN 0.651 nan 8.380 nan 0.000 0.512 208 V N 1.845 121.648 119.914 -0.186 0.000 3.083 208 V HA 0.242 4.362 4.120 0.001 0.000 0.306 208 V C 0.483 176.511 176.094 -0.110 0.000 1.077 208 V CA -0.460 61.749 62.300 -0.151 0.000 1.073 208 V CB 1.233 32.964 31.823 -0.154 0.000 1.081 208 V HN 0.796 nan 8.190 nan 0.000 0.474 209 N N 0.669 119.309 118.700 -0.100 0.000 2.932 209 N HA 0.118 4.859 4.740 0.001 0.000 0.242 209 N C -1.471 174.002 175.510 -0.061 0.000 1.351 209 N CA -0.523 52.482 53.050 -0.075 0.000 0.785 209 N CB 0.394 38.840 38.487 -0.069 0.000 1.501 209 N HN 0.878 nan 8.380 nan 0.000 0.584 210 H N 3.293 122.258 119.070 -0.175 0.000 2.818 210 H HA 0.296 4.853 4.556 0.001 0.000 0.269 210 H C 0.778 176.034 175.328 -0.121 0.000 1.277 210 H CA 0.026 55.952 56.048 -0.205 0.000 1.290 210 H CB 0.687 30.310 29.762 -0.231 0.000 1.479 210 H HN 0.454 nan 8.280 nan 0.000 0.507 211 K N 3.909 124.144 120.400 -0.274 0.000 2.063 211 K HA -0.103 4.218 4.320 0.001 0.000 0.208 211 K C -0.872 175.519 176.600 -0.348 0.000 1.048 211 K CA 1.522 57.658 56.287 -0.252 0.000 0.928 211 K CB -0.802 31.604 32.500 -0.156 0.000 0.713 211 K HN 0.467 nan 8.250 nan 0.000 0.442 212 P HA -0.170 nan 4.420 nan 0.000 0.217 212 P C 0.899 178.022 177.300 -0.295 0.000 1.148 212 P CA 1.610 64.473 63.100 -0.395 0.000 0.828 212 P CB 0.092 31.569 31.700 -0.373 0.000 0.783 213 S N -3.431 112.028 115.700 -0.402 0.000 2.650 213 S HA 0.198 4.669 4.470 0.001 0.000 0.240 213 S C 0.446 175.001 174.600 -0.075 0.000 1.007 213 S CA -0.354 57.787 58.200 -0.098 0.000 0.984 213 S CB -1.129 62.130 63.200 0.099 0.000 0.910 213 S HN 0.013 nan 8.310 nan 0.000 0.509 214 N N 1.146 119.764 118.700 -0.137 0.000 2.708 214 N HA -0.139 4.602 4.740 0.001 0.000 0.249 214 N C -0.760 174.722 175.510 -0.047 0.000 1.097 214 N CA 1.197 54.196 53.050 -0.086 0.000 0.710 214 N CB -1.730 36.722 38.487 -0.058 0.000 1.032 214 N HN 0.495 nan 8.380 nan 0.000 0.551 215 T N 0.712 115.250 114.554 -0.026 0.000 2.913 215 T HA 0.254 4.604 4.350 0.001 0.000 0.297 215 T C 0.592 175.279 174.700 -0.021 0.000 1.029 215 T CA -0.001 62.102 62.100 0.005 0.000 1.104 215 T CB 1.497 70.405 68.868 0.067 0.000 0.964 215 T HN 0.153 nan 8.240 nan 0.000 0.532 216 K N 2.629 123.010 120.400 -0.032 0.000 2.832 216 K HA 0.381 4.702 4.320 0.001 0.000 0.243 216 K C -1.636 174.931 176.600 -0.056 0.000 1.117 216 K CA -0.355 55.904 56.287 -0.048 0.000 1.068 216 K CB 0.675 33.149 32.500 -0.044 0.000 1.286 216 K HN 0.378 nan 8.250 nan 0.000 0.553 217 V N 3.044 122.915 119.914 -0.073 0.000 2.364 217 V HA 0.240 4.361 4.120 0.001 0.000 0.272 217 V C -0.602 175.429 176.094 -0.104 0.000 1.036 217 V CA -0.610 61.640 62.300 -0.084 0.000 0.880 217 V CB 1.208 32.971 31.823 -0.100 0.000 0.991 217 V HN 0.578 nan 8.190 nan 0.000 0.460 218 D N 4.067 124.414 120.400 -0.088 0.000 2.454 218 D HA 0.435 5.076 4.640 0.001 0.000 0.225 218 D C -0.065 176.182 176.300 -0.087 0.000 1.081 218 D CA -0.364 53.575 54.000 -0.101 0.000 0.864 218 D CB 1.396 42.152 40.800 -0.074 0.000 1.040 218 D HN 0.392 nan 8.370 nan 0.000 0.517 219 K N 1.373 121.702 120.400 -0.118 0.000 2.123 219 K HA 0.385 4.706 4.320 0.001 0.000 0.259 219 K C -0.602 175.966 176.600 -0.053 0.000 0.960 219 K CA -0.796 55.446 56.287 -0.075 0.000 0.872 219 K CB 1.133 33.585 32.500 -0.079 0.000 1.079 219 K HN 0.075 nan 8.250 nan 0.000 0.440 220 K N 3.327 123.734 120.400 0.011 0.000 2.265 220 K HA 0.349 4.670 4.320 0.001 0.000 0.267 220 K C -1.347 175.323 176.600 0.117 0.000 0.994 220 K CA -0.781 55.545 56.287 0.065 0.000 0.860 220 K CB 1.081 33.617 32.500 0.060 0.000 1.099 220 K HN 0.387 nan 8.250 nan 0.000 0.448 221 V N 5.125 125.162 119.914 0.205 0.000 2.370 221 V HA 0.347 4.468 4.120 0.001 0.000 0.279 221 V C -0.473 175.773 176.094 0.253 0.000 1.029 221 V CA -0.451 61.996 62.300 0.246 0.000 0.870 221 V CB 0.755 32.802 31.823 0.373 0.000 0.984 221 V HN 0.957 nan 8.190 nan 0.000 0.451 222 E N 5.595 125.902 120.200 0.179 0.000 2.390 222 E HA 0.516 4.867 4.350 0.001 0.000 0.280 222 E C -3.152 173.514 176.600 0.111 0.000 0.992 222 E CA -2.020 54.478 56.400 0.163 0.000 0.790 222 E CB 2.204 31.997 29.700 0.155 0.000 1.248 222 E HN 0.403 nan 8.360 nan 0.000 0.447 223 P HA -0.071 nan 4.420 nan 0.000 0.262 223 P C -0.621 176.714 177.300 0.058 0.000 1.182 223 P CA 0.179 63.319 63.100 0.066 0.000 0.761 223 P CB 0.844 32.578 31.700 0.057 0.000 0.795 224 K N 0.000 120.430 120.400 0.050 0.000 2.780 224 K HA 0.000 4.321 4.320 0.001 0.000 0.191 224 K CA 0.000 56.312 56.287 0.042 0.000 0.838 224 K CB 0.000 32.523 32.500 0.038 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543