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 1n8z_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNIK DTYIHWVRQA PGKGLEWVAR DATA SEQUENCE IYPTNGYTRY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcSRWG DATA SEQUENCE GDGFYAMDYW GQGTLVTVSS ASTKGPSVFP LAPSSKSTSG GTAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP 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 0.000 176.569 176.600 -0.052 0.000 1.382 1 E CA 0.000 56.409 56.400 0.015 0.000 0.976 1 E CB 0.000 29.740 29.700 0.066 0.000 0.812 2 V N 2.111 121.900 119.914 -0.209 0.000 3.032 2 V HA 0.062 4.182 4.120 -0.000 0.000 0.307 2 V C 0.112 176.089 176.094 -0.195 0.000 1.097 2 V CA 0.839 62.934 62.300 -0.342 0.000 1.191 2 V CB 1.106 32.267 31.823 -1.103 0.000 0.964 2 V HN 0.645 nan 8.190 nan 0.000 0.494 3 Q N 2.984 122.768 119.800 -0.028 0.000 2.320 3 Q HA 0.639 4.979 4.340 -0.000 0.000 0.272 3 Q C -1.962 174.098 176.000 0.099 0.000 1.023 3 Q CA -0.417 55.417 55.803 0.053 0.000 0.855 3 Q CB 1.764 30.522 28.738 0.034 0.000 1.367 3 Q HN 0.638 nan 8.270 nan 0.000 0.406 4 L N 3.606 124.902 121.223 0.121 0.000 2.404 4 L HA 0.698 5.038 4.340 -0.000 0.000 0.272 4 L C -1.131 175.784 176.870 0.076 0.000 0.980 4 L CA -1.013 53.882 54.840 0.092 0.000 0.836 4 L CB 2.104 44.232 42.059 0.115 0.000 1.238 4 L HN 0.438 nan 8.230 nan 0.000 0.408 5 V N 1.313 121.249 119.914 0.036 0.000 2.357 5 V HA 0.379 4.499 4.120 -0.000 0.000 0.284 5 V C -0.063 176.065 176.094 0.057 0.000 1.018 5 V CA -0.889 61.443 62.300 0.053 0.000 0.841 5 V CB 1.187 33.034 31.823 0.040 0.000 0.991 5 V HN 0.623 nan 8.190 nan 0.000 0.437 6 E N 2.836 123.097 120.200 0.102 0.000 2.383 6 E HA 0.608 4.958 4.350 -0.000 0.000 0.264 6 E C 0.126 176.807 176.600 0.135 0.000 1.050 6 E CA 0.073 56.575 56.400 0.169 0.000 0.896 6 E CB 1.040 30.877 29.700 0.228 0.000 0.982 6 E HN 0.944 nan 8.360 nan 0.000 0.424 7 S N -0.067 115.723 115.700 0.150 0.000 2.625 7 S HA 0.742 5.212 4.470 -0.000 0.000 0.271 7 S C 0.516 175.154 174.600 0.064 0.000 1.161 7 S CA -0.621 57.632 58.200 0.088 0.000 0.820 7 S CB 1.718 64.957 63.200 0.065 0.000 1.137 7 S HN 0.880 nan 8.310 nan 0.000 0.470 8 G N -0.415 108.396 108.800 0.018 0.000 2.179 8 G HA2 0.038 3.998 3.960 -0.000 0.000 0.220 8 G HA3 0.038 3.998 3.960 -0.000 0.000 0.220 8 G C 0.565 175.432 174.900 -0.056 0.000 0.990 8 G CA -0.014 45.071 45.100 -0.025 0.000 0.646 8 G HN 1.446 nan 8.290 nan 0.000 0.517 9 G N -0.324 108.457 108.800 -0.032 0.000 2.664 9 G HA2 0.717 4.677 3.960 -0.000 0.000 0.242 9 G HA3 0.717 4.677 3.960 -0.000 0.000 0.242 9 G C 0.733 175.609 174.900 -0.040 0.000 1.225 9 G CA 1.201 46.279 45.100 -0.036 0.000 0.849 9 G HN 1.865 nan 8.290 nan 0.000 0.581 10 G N -1.125 107.654 108.800 -0.034 0.000 2.357 10 G HA2 0.374 4.334 3.960 -0.000 0.000 0.289 10 G HA3 0.374 4.334 3.960 -0.000 0.000 0.289 10 G C -1.217 173.679 174.900 -0.007 0.000 1.302 10 G CA -0.619 44.465 45.100 -0.028 0.000 0.936 10 G HN 1.088 nan 8.290 nan 0.000 0.513 11 L N 0.409 121.643 121.223 0.018 0.000 2.455 11 L HA 0.559 4.899 4.340 -0.000 0.000 0.272 11 L C 0.362 177.258 176.870 0.044 0.000 1.174 11 L CA 0.173 55.051 54.840 0.064 0.000 0.869 11 L CB 0.951 43.085 42.059 0.126 0.000 1.130 11 L HN 0.541 nan 8.230 nan 0.000 0.474 12 V N 4.677 124.621 119.914 0.051 0.000 2.628 12 V HA 0.366 4.486 4.120 -0.000 0.000 0.306 12 V C -0.151 175.978 176.094 0.058 0.000 1.045 12 V CA -0.881 61.438 62.300 0.031 0.000 0.905 12 V CB 1.635 33.458 31.823 0.001 0.000 0.997 12 V HN 0.810 nan 8.190 nan 0.000 0.436 13 Q N 4.778 124.603 119.800 0.042 0.000 2.352 13 Q HA 0.256 4.596 4.340 -0.000 0.000 0.260 13 Q C -2.463 173.560 176.000 0.039 0.000 0.976 13 Q CA -1.177 54.651 55.803 0.043 0.000 0.881 13 Q CB 1.131 29.885 28.738 0.027 0.000 1.235 13 Q HN 0.457 nan 8.270 nan 0.000 0.419 14 P HA 0.039 nan 4.420 nan 0.000 0.264 14 P C 0.100 177.418 177.300 0.030 0.000 1.193 14 P CA 1.243 64.368 63.100 0.042 0.000 0.763 14 P CB 0.668 32.392 31.700 0.041 0.000 0.810 15 G N 1.733 110.551 108.800 0.031 0.000 2.213 15 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.236 15 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.236 15 G C 0.608 175.516 174.900 0.014 0.000 0.991 15 G CA -0.158 44.955 45.100 0.022 0.000 0.629 15 G HN 0.883 nan 8.290 nan 0.000 0.517 16 G N -0.182 108.625 108.800 0.011 0.000 2.580 16 G HA2 0.610 4.570 3.960 -0.000 0.000 0.278 16 G HA3 0.610 4.570 3.960 -0.000 0.000 0.278 16 G C 0.132 175.017 174.900 -0.024 0.000 1.212 16 G CA 0.775 45.871 45.100 -0.006 0.000 0.939 16 G HN 0.790 nan 8.290 nan 0.000 0.513 17 S N -1.499 114.172 115.700 -0.048 0.000 2.718 17 S HA 0.776 5.246 4.470 -0.000 0.000 0.300 17 S C -0.985 173.543 174.600 -0.120 0.000 1.117 17 S CA -0.398 57.751 58.200 -0.086 0.000 1.002 17 S CB 1.649 64.801 63.200 -0.081 0.000 1.092 17 S HN 0.667 nan 8.310 nan 0.000 0.542 18 L N 1.211 122.324 121.223 -0.183 0.000 2.672 18 L HA 0.488 4.828 4.340 -0.000 0.000 0.256 18 L C -1.445 175.262 176.870 -0.271 0.000 0.946 18 L CA -0.258 54.457 54.840 -0.208 0.000 0.889 18 L CB 1.807 43.728 42.059 -0.231 0.000 1.441 18 L HN 0.696 nan 8.230 nan 0.000 0.418 19 R N 4.594 124.961 120.500 -0.222 0.000 2.388 19 R HA 0.654 4.994 4.340 -0.000 0.000 0.314 19 R C -1.555 174.629 176.300 -0.192 0.000 0.959 19 R CA -0.630 55.336 56.100 -0.224 0.000 0.851 19 R CB 0.860 31.060 30.300 -0.166 0.000 1.168 19 R HN 0.773 nan 8.270 nan 0.000 0.472 20 L N 2.061 123.100 121.223 -0.307 0.000 2.418 20 L HA 0.372 4.712 4.340 -0.000 0.000 0.265 20 L C 0.362 177.269 176.870 0.061 0.000 1.143 20 L CA -0.296 54.394 54.840 -0.250 0.000 0.809 20 L CB 1.655 43.295 42.059 -0.698 0.000 1.124 20 L HN 0.569 nan 8.230 nan 0.000 0.456 21 S N 0.981 116.842 115.700 0.268 0.000 2.536 21 S HA 0.468 4.938 4.470 -0.000 0.000 0.287 21 S C -1.279 173.523 174.600 0.338 0.000 1.101 21 S CA -0.566 57.848 58.200 0.357 0.000 0.950 21 S CB 1.663 65.046 63.200 0.305 0.000 1.056 21 S HN 0.701 nan 8.310 nan 0.000 0.481 22 c N 4.908 123.574 118.600 0.109 0.000 2.455 22 c HA 0.806 5.376 4.570 -0.000 0.000 0.321 22 c C 0.271 174.259 174.090 -0.169 0.000 1.102 22 c CA -0.375 55.907 56.329 -0.079 0.000 1.413 22 c CB -0.927 41.363 42.510 -0.368 0.000 1.952 22 c HN 1.002 nan 8.230 nan 0.000 0.428 23 A N 4.714 127.470 122.820 -0.107 0.000 2.302 23 A HA 0.702 5.022 4.320 -0.000 0.000 0.295 23 A C 0.474 177.975 177.584 -0.138 0.000 1.235 23 A CA 0.199 52.158 52.037 -0.130 0.000 0.876 23 A CB 0.305 19.261 19.000 -0.073 0.000 1.133 23 A HN 1.553 nan 8.150 nan 0.000 0.533 24 A N 2.413 125.097 122.820 -0.226 0.000 2.304 24 A HA 0.729 5.049 4.320 -0.000 0.000 0.301 24 A C 0.321 177.711 177.584 -0.322 0.000 1.132 24 A CA -0.003 51.851 52.037 -0.305 0.000 0.819 24 A CB 0.724 19.337 19.000 -0.644 0.000 1.094 24 A HN 1.649 nan 8.150 nan 0.000 0.492 25 S N 0.771 116.329 115.700 -0.236 0.000 2.677 25 S HA 0.568 5.038 4.470 -0.000 0.000 0.283 25 S C 0.393 174.946 174.600 -0.078 0.000 1.159 25 S CA 0.686 58.797 58.200 -0.148 0.000 1.001 25 S CB 0.685 63.842 63.200 -0.071 0.000 1.032 25 S HN 2.636 nan 8.310 nan 0.000 0.487 26 G N 3.023 111.776 108.800 -0.079 0.000 2.176 26 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.232 26 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.232 26 G C -0.151 174.827 174.900 0.130 0.000 0.986 26 G CA 0.452 45.560 45.100 0.014 0.000 0.643 26 G HN 1.849 nan 8.290 nan 0.000 0.522 27 F N -1.316 118.578 119.950 -0.093 0.000 2.741 27 F HA 0.720 5.247 4.527 -0.000 0.000 0.311 27 F C -1.105 174.658 175.800 -0.062 0.000 1.149 27 F CA -1.798 56.158 58.000 -0.072 0.000 0.930 27 F CB 0.447 39.402 39.000 -0.075 0.000 1.312 27 F HN -0.082 nan 8.300 nan 0.000 0.450 28 N N 2.518 121.200 118.700 -0.030 0.000 2.438 28 N HA 0.336 5.076 4.740 -0.000 0.000 0.282 28 N C 1.126 176.596 175.510 -0.068 0.000 1.037 28 N CA -0.361 52.593 53.050 -0.161 0.000 0.942 28 N CB 2.112 40.558 38.487 -0.069 0.000 1.136 28 N HN 0.923 nan 8.380 nan 0.000 0.481 29 I N -0.499 119.940 120.570 -0.218 0.000 2.493 29 I HA -0.131 4.039 4.170 -0.000 0.000 0.254 29 I C 2.144 178.235 176.117 -0.043 0.000 1.160 29 I CA 1.066 62.331 61.300 -0.057 0.000 1.445 29 I CB -0.477 37.431 38.000 -0.153 0.000 1.086 29 I HN 0.314 nan 8.210 nan 0.000 0.433 30 K N 1.607 121.941 120.400 -0.109 0.000 2.160 30 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 30 K C 1.493 178.020 176.600 -0.121 0.000 1.047 30 K CA 2.180 58.364 56.287 -0.172 0.000 0.930 30 K CB -1.410 31.000 32.500 -0.149 0.000 0.720 30 K HN 0.638 nan 8.250 nan 0.000 0.450 31 D N 0.037 120.453 120.400 0.027 0.000 2.363 31 D HA 0.046 4.686 4.640 -0.000 0.000 0.226 31 D C 0.141 176.569 176.300 0.212 0.000 1.020 31 D CA 0.953 55.023 54.000 0.116 0.000 0.892 31 D CB 0.293 41.179 40.800 0.143 0.000 0.900 31 D HN 0.559 nan 8.370 nan 0.000 0.531 32 T N -1.422 113.256 114.554 0.207 0.000 2.661 32 T HA 0.279 4.629 4.350 -0.000 0.000 0.305 32 T C -1.024 173.769 174.700 0.155 0.000 1.441 32 T CA -0.834 61.439 62.100 0.289 0.000 0.999 32 T CB 0.774 69.847 68.868 0.341 0.000 1.650 32 T HN -0.204 nan 8.240 nan 0.000 0.489 33 Y N 0.512 121.008 120.300 0.327 0.000 2.310 33 Y HA 0.628 5.178 4.550 -0.000 0.000 0.326 33 Y C 0.279 176.079 175.900 -0.167 0.000 1.151 33 Y CA -1.154 56.967 58.100 0.035 0.000 1.195 33 Y CB 0.694 39.032 38.460 -0.202 0.000 1.210 33 Y HN 0.283 nan 8.280 nan 0.000 0.483 34 I N 3.961 124.423 120.570 -0.179 0.000 2.406 34 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 34 I C -0.209 175.656 176.117 -0.419 0.000 0.999 34 I CA -0.797 60.370 61.300 -0.221 0.000 1.124 34 I CB 1.176 39.086 38.000 -0.150 0.000 1.289 34 I HN 0.688 nan 8.210 nan 0.000 0.441 35 H N 3.739 122.642 119.070 -0.278 0.000 2.670 35 H HA 0.365 4.921 4.556 -0.000 0.000 0.361 35 H C -1.402 173.742 175.328 -0.308 0.000 1.169 35 H CA -0.583 55.335 56.048 -0.217 0.000 1.198 35 H CB 2.108 31.791 29.762 -0.131 0.000 1.700 35 H HN 0.474 nan 8.280 nan 0.000 0.542 36 W N 0.996 122.272 121.300 -0.040 0.000 2.573 36 W HA 0.470 5.130 4.660 -0.000 0.000 0.326 36 W C -0.772 175.758 176.519 0.018 0.000 1.049 36 W CA -0.456 56.906 57.345 0.029 0.000 1.220 36 W CB 1.681 31.175 29.460 0.057 0.000 1.373 36 W HN 0.156 nan 8.180 nan 0.000 0.507 37 V N 4.085 124.238 119.914 0.398 0.000 2.709 37 V HA 0.610 4.730 4.120 -0.000 0.000 0.308 37 V C -0.299 176.047 176.094 0.419 0.000 1.062 37 V CA -1.312 61.205 62.300 0.361 0.000 0.901 37 V CB 1.828 33.880 31.823 0.383 0.000 1.003 37 V HN 0.587 nan 8.190 nan 0.000 0.425 38 R N 3.070 123.703 120.500 0.220 0.000 2.807 38 R HA 0.814 5.154 4.340 -0.000 0.000 0.276 38 R C -1.101 175.216 176.300 0.028 0.000 0.979 38 R CA -0.882 55.172 56.100 -0.076 0.000 0.928 38 R CB 2.319 32.312 30.300 -0.511 0.000 1.191 38 R HN 0.662 nan 8.270 nan 0.000 0.471 39 Q N 2.281 122.054 119.800 -0.045 0.000 2.533 39 Q HA 0.416 4.756 4.340 -0.000 0.000 0.251 39 Q C -1.154 174.833 176.000 -0.022 0.000 0.966 39 Q CA -0.487 55.344 55.803 0.047 0.000 0.714 39 Q CB 1.927 30.782 28.738 0.195 0.000 1.284 39 Q HN 0.865 nan 8.270 nan 0.000 0.478 40 A N 4.451 127.264 122.820 -0.012 0.000 2.547 40 A HA 0.297 4.617 4.320 -0.000 0.000 0.233 40 A C -2.186 175.414 177.584 0.026 0.000 1.067 40 A CA -0.748 51.293 52.037 0.006 0.000 0.763 40 A CB -0.317 18.700 19.000 0.027 0.000 1.007 40 A HN 0.604 nan 8.150 nan 0.000 0.506 41 P HA 0.219 nan 4.420 nan 0.000 0.257 41 P C 0.788 178.115 177.300 0.045 0.000 1.189 41 P CA 2.031 65.155 63.100 0.040 0.000 0.780 41 P CB 0.173 31.903 31.700 0.050 0.000 0.772 42 G N 1.991 110.818 108.800 0.044 0.000 2.176 42 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.252 42 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.252 42 G C 0.046 174.971 174.900 0.040 0.000 1.024 42 G CA -0.174 44.951 45.100 0.042 0.000 0.755 42 G HN 0.494 nan 8.290 nan 0.000 0.507 43 K N -0.699 119.727 120.400 0.043 0.000 2.372 43 K HA 0.715 5.035 4.320 -0.000 0.000 0.251 43 K C 0.913 177.543 176.600 0.050 0.000 1.055 43 K CA -0.394 55.919 56.287 0.043 0.000 0.879 43 K CB 1.113 33.639 32.500 0.044 0.000 1.384 43 K HN 0.345 nan 8.250 nan 0.000 0.465 44 G N 0.314 109.145 108.800 0.052 0.000 2.611 44 G HA2 0.324 4.284 3.960 -0.000 0.000 0.273 44 G HA3 0.324 4.284 3.960 -0.000 0.000 0.273 44 G C -0.241 174.711 174.900 0.086 0.000 1.305 44 G CA -0.679 44.456 45.100 0.059 0.000 1.010 44 G HN 0.301 nan 8.290 nan 0.000 0.509 45 L N 0.116 121.400 121.223 0.102 0.000 2.305 45 L HA 0.358 4.698 4.340 -0.000 0.000 0.281 45 L C 0.335 177.313 176.870 0.180 0.000 1.085 45 L CA -0.063 54.873 54.840 0.161 0.000 0.813 45 L CB 1.213 43.370 42.059 0.164 0.000 1.157 45 L HN 0.506 nan 8.230 nan 0.000 0.436 46 E N 3.226 123.548 120.200 0.203 0.000 2.216 46 E HA 0.097 4.447 4.350 -0.000 0.000 0.260 46 E C -1.416 175.354 176.600 0.283 0.000 0.880 46 E CA -0.796 55.733 56.400 0.215 0.000 0.765 46 E CB 1.304 31.092 29.700 0.145 0.000 1.174 46 E HN 0.484 nan 8.360 nan 0.000 0.417 47 W N 5.744 127.126 121.300 0.135 0.000 2.308 47 W HA 0.079 4.739 4.660 -0.000 0.000 0.324 47 W C -0.125 176.497 176.519 0.172 0.000 1.387 47 W CA 0.096 57.526 57.345 0.140 0.000 1.250 47 W CB 0.753 30.267 29.460 0.090 0.000 1.257 47 W HN 0.350 nan 8.180 nan 0.000 0.554 48 V N 5.337 124.986 119.914 -0.442 0.000 2.521 48 V HA 0.403 4.523 4.120 -0.000 0.000 0.239 48 V C 0.869 176.424 176.094 -0.899 0.000 1.053 48 V CA 1.167 63.234 62.300 -0.389 0.000 1.073 48 V CB -0.510 31.360 31.823 0.078 0.000 0.746 48 V HN 0.709 nan 8.190 nan 0.000 0.476 49 A N 0.129 122.253 122.820 -1.160 0.000 2.608 49 A HA 0.840 5.160 4.320 -0.000 0.000 0.292 49 A C -0.866 176.421 177.584 -0.494 0.000 1.066 49 A CA -0.616 50.930 52.037 -0.819 0.000 0.676 49 A CB 1.664 20.505 19.000 -0.265 0.000 1.277 49 A HN 0.375 nan 8.150 nan 0.000 0.413 50 R N 0.393 120.774 120.500 -0.198 0.000 2.808 50 R HA 0.889 5.229 4.340 -0.000 0.000 0.272 50 R C -1.806 174.427 176.300 -0.112 0.000 0.995 50 R CA -0.558 55.467 56.100 -0.125 0.000 0.917 50 R CB 1.569 31.826 30.300 -0.072 0.000 1.217 50 R HN 1.074 nan 8.270 nan 0.000 0.471 51 I N 1.850 122.374 120.570 -0.077 0.000 2.769 51 I HA 0.448 4.618 4.170 -0.000 0.000 0.298 51 I C -1.873 174.308 176.117 0.108 0.000 1.128 51 I CA -1.158 60.162 61.300 0.033 0.000 1.031 51 I CB 2.238 40.251 38.000 0.023 0.000 1.235 51 I HN 0.825 nan 8.210 nan 0.000 0.423 52 Y N 8.847 129.122 120.300 -0.042 0.000 2.464 52 Y HA 0.546 5.096 4.550 -0.000 0.000 0.326 52 Y C -2.357 173.449 175.900 -0.157 0.000 0.969 52 Y CA -2.769 55.207 58.100 -0.207 0.000 1.270 52 Y CB 1.122 39.477 38.460 -0.175 0.000 1.103 52 Y HN 0.385 nan 8.280 nan 0.000 0.491 53 P HA -0.132 nan 4.420 nan 0.000 0.218 53 P C 1.435 178.498 177.300 -0.395 0.000 1.149 53 P CA 2.034 64.960 63.100 -0.289 0.000 0.817 53 P CB 0.322 31.892 31.700 -0.216 0.000 0.785 54 T N -0.091 114.061 114.554 -0.670 0.000 2.685 54 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 54 T C 1.166 175.627 174.700 -0.398 0.000 1.034 54 T CA 2.028 63.808 62.100 -0.533 0.000 1.149 54 T CB -0.992 67.493 68.868 -0.638 0.000 0.860 54 T HN 0.346 nan 8.240 nan 0.000 0.449 55 N N -0.123 118.305 118.700 -0.454 0.000 2.170 55 N HA 0.356 5.096 4.740 -0.000 0.000 0.222 55 N C 1.191 176.476 175.510 -0.376 0.000 1.218 55 N CA 0.302 53.084 53.050 -0.447 0.000 0.889 55 N CB -0.037 38.023 38.487 -0.711 0.000 1.083 55 N HN 0.402 nan 8.380 nan 0.000 0.520 56 G N -0.103 108.572 108.800 -0.207 0.000 2.180 56 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.263 56 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.263 56 G C -0.332 174.630 174.900 0.104 0.000 0.989 56 G CA 0.196 45.268 45.100 -0.047 0.000 0.692 56 G HN 0.573 nan 8.290 nan 0.000 0.526 57 Y N 1.764 122.133 120.300 0.115 0.000 2.721 57 Y HA 0.277 4.827 4.550 -0.000 0.000 0.329 57 Y C 1.584 177.558 175.900 0.125 0.000 1.211 57 Y CA 0.304 58.491 58.100 0.144 0.000 1.512 57 Y CB 0.509 39.088 38.460 0.197 0.000 1.249 57 Y HN 0.314 nan 8.280 nan 0.000 0.549 58 T N 2.730 117.434 114.554 0.252 0.000 2.932 58 T HA 0.733 5.083 4.350 -0.000 0.000 0.289 58 T C -0.488 174.218 174.700 0.011 0.000 1.039 58 T CA -1.281 60.848 62.100 0.048 0.000 1.024 58 T CB 2.209 71.042 68.868 -0.059 0.000 1.090 58 T HN 0.462 nan 8.240 nan 0.000 0.496 59 R N 0.533 120.956 120.500 -0.128 0.000 2.771 59 R HA 0.546 4.886 4.340 -0.000 0.000 0.274 59 R C -1.749 174.466 176.300 -0.143 0.000 0.987 59 R CA -0.717 55.414 56.100 0.053 0.000 0.908 59 R CB 1.834 32.290 30.300 0.261 0.000 1.213 59 R HN 0.815 nan 8.270 nan 0.000 0.468 60 Y N -0.767 119.694 120.300 0.269 0.000 2.524 60 Y HA 0.555 5.105 4.550 -0.000 0.000 0.347 60 Y C 0.161 176.182 175.900 0.202 0.000 1.005 60 Y CA -0.944 57.197 58.100 0.068 0.000 1.025 60 Y CB 2.206 40.688 38.460 0.036 0.000 1.275 60 Y HN 0.757 nan 8.280 nan 0.000 0.460 61 A N 1.043 123.983 122.820 0.200 0.000 2.371 61 A HA 0.198 4.518 4.320 -0.000 0.000 0.257 61 A C 0.676 178.360 177.584 0.166 0.000 1.089 61 A CA -0.276 51.943 52.037 0.303 0.000 0.794 61 A CB 0.194 19.318 19.000 0.207 0.000 1.029 61 A HN 0.882 nan 8.150 nan 0.000 0.488 62 D N 0.847 121.335 120.400 0.147 0.000 2.265 62 D HA -0.119 4.521 4.640 -0.000 0.000 0.208 62 D C 2.032 178.333 176.300 0.001 0.000 0.977 62 D CA 1.940 55.981 54.000 0.069 0.000 0.871 62 D CB 0.006 40.846 40.800 0.068 0.000 0.925 62 D HN 0.620 nan 8.370 nan 0.000 0.485 63 S N -0.720 114.972 115.700 -0.014 0.000 2.558 63 S HA 0.006 4.476 4.470 -0.000 0.000 0.217 63 S C 1.695 176.170 174.600 -0.208 0.000 0.975 63 S CA 0.520 58.676 58.200 -0.073 0.000 0.912 63 S CB 0.268 63.446 63.200 -0.037 0.000 0.776 63 S HN 0.205 nan 8.310 nan 0.000 0.526 64 V N -2.829 116.936 119.914 -0.248 0.000 3.497 64 V HA 0.452 4.572 4.120 -0.000 0.000 0.272 64 V C 0.334 176.227 176.094 -0.334 0.000 1.474 64 V CA -0.429 61.574 62.300 -0.496 0.000 1.025 64 V CB -0.586 30.816 31.823 -0.703 0.000 0.820 64 V HN 0.203 nan 8.190 nan 0.000 0.437 65 K N 1.329 121.613 120.400 -0.193 0.000 2.524 65 K HA 0.378 4.698 4.320 -0.000 0.000 0.279 65 K C 1.365 177.828 176.600 -0.227 0.000 0.993 65 K CA 1.532 57.678 56.287 -0.236 0.000 1.030 65 K CB 0.259 32.702 32.500 -0.094 0.000 0.891 65 K HN 0.879 nan 8.250 nan 0.000 0.488 66 G N 3.295 111.927 108.800 -0.281 0.000 2.253 66 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.251 66 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.251 66 G C 0.937 175.766 174.900 -0.118 0.000 0.998 66 G CA 0.555 45.553 45.100 -0.171 0.000 0.621 66 G HN 0.695 nan 8.290 nan 0.000 0.524 67 R N -1.163 119.271 120.500 -0.109 0.000 2.098 67 R HA 0.369 4.709 4.340 -0.000 0.000 0.203 67 R C 0.559 177.001 176.300 0.236 0.000 1.166 67 R CA 0.271 56.397 56.100 0.044 0.000 1.090 67 R CB 0.020 30.331 30.300 0.018 0.000 0.992 67 R HN 0.229 nan 8.270 nan 0.000 0.477 68 F N 1.772 121.634 119.950 -0.145 0.000 2.399 68 F HA 0.262 4.789 4.527 -0.000 0.000 0.342 68 F C 0.348 176.094 175.800 -0.090 0.000 1.106 68 F CA -0.479 57.453 58.000 -0.113 0.000 1.196 68 F CB 1.147 40.110 39.000 -0.063 0.000 1.163 68 F HN -0.158 nan 8.300 nan 0.000 0.547 69 T N 4.637 119.273 114.554 0.137 0.000 2.881 69 T HA 0.429 4.779 4.350 -0.000 0.000 0.291 69 T C -0.111 174.727 174.700 0.230 0.000 0.990 69 T CA -0.482 61.743 62.100 0.208 0.000 0.976 69 T CB 1.393 70.316 68.868 0.092 0.000 0.970 69 T HN 0.326 nan 8.240 nan 0.000 0.438 70 I N 3.751 124.549 120.570 0.379 0.000 2.472 70 I HA 0.554 4.724 4.170 -0.000 0.000 0.290 70 I C 0.234 176.479 176.117 0.213 0.000 1.016 70 I CA 0.146 61.586 61.300 0.234 0.000 1.348 70 I CB 1.163 39.236 38.000 0.121 0.000 1.417 70 I HN 0.876 nan 8.210 nan 0.000 0.521 71 S N 5.073 120.911 115.700 0.230 0.000 2.615 71 S HA 0.852 5.322 4.470 -0.000 0.000 0.269 71 S C -1.052 173.679 174.600 0.219 0.000 1.161 71 S CA -0.869 57.454 58.200 0.206 0.000 0.817 71 S CB 1.842 65.162 63.200 0.199 0.000 1.131 71 S HN 0.790 nan 8.310 nan 0.000 0.467 72 A N 0.290 123.202 122.820 0.153 0.000 2.435 72 A HA 0.802 5.122 4.320 -0.000 0.000 0.304 72 A C -1.594 176.063 177.584 0.122 0.000 1.064 72 A CA -0.464 51.615 52.037 0.070 0.000 0.727 72 A CB 1.646 20.632 19.000 -0.022 0.000 1.284 72 A HN 0.794 nan 8.150 nan 0.000 0.415 73 D N 1.643 122.098 120.400 0.092 0.000 2.438 73 D HA 0.288 4.928 4.640 -0.000 0.000 0.257 73 D C 1.004 177.294 176.300 -0.016 0.000 1.148 73 D CA -0.036 54.022 54.000 0.097 0.000 0.902 73 D CB 1.090 42.043 40.800 0.256 0.000 1.062 73 D HN 0.353 nan 8.370 nan 0.000 0.518 74 T N 1.014 115.539 114.554 -0.048 0.000 2.685 74 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 74 T C 1.922 176.578 174.700 -0.074 0.000 1.034 74 T CA 2.465 64.515 62.100 -0.083 0.000 1.149 74 T CB 0.071 68.885 68.868 -0.090 0.000 0.860 74 T HN 0.568 nan 8.240 nan 0.000 0.449 75 S N 1.440 117.113 115.700 -0.046 0.000 2.353 75 S HA -0.099 4.371 4.470 -0.000 0.000 0.222 75 S C 1.815 176.388 174.600 -0.045 0.000 1.035 75 S CA 0.908 59.083 58.200 -0.041 0.000 1.025 75 S CB -0.355 62.830 63.200 -0.025 0.000 0.902 75 S HN 0.501 nan 8.310 nan 0.000 0.440 76 K N 1.342 121.726 120.400 -0.027 0.000 2.555 76 K HA 0.099 4.419 4.320 -0.000 0.000 0.193 76 K C 0.259 176.805 176.600 -0.091 0.000 1.032 76 K CA 0.371 56.638 56.287 -0.033 0.000 1.004 76 K CB -0.595 31.921 32.500 0.026 0.000 0.804 76 K HN 0.375 nan 8.250 nan 0.000 0.496 77 N N 1.506 120.131 118.700 -0.124 0.000 2.716 77 N HA -0.130 4.610 4.740 -0.000 0.000 0.250 77 N C -1.411 173.956 175.510 -0.239 0.000 1.033 77 N CA 0.980 53.910 53.050 -0.199 0.000 0.727 77 N CB -0.989 37.355 38.487 -0.238 0.000 0.950 77 N HN 0.120 nan 8.380 nan 0.000 0.541 78 T N -0.379 114.032 114.554 -0.238 0.000 2.848 78 T HA 0.784 5.134 4.350 -0.000 0.000 0.285 78 T C -0.023 174.355 174.700 -0.538 0.000 0.995 78 T CA -0.034 61.845 62.100 -0.369 0.000 0.970 78 T CB 1.803 70.471 68.868 -0.333 0.000 0.976 78 T HN 0.358 nan 8.240 nan 0.000 0.441 79 A N 2.612 125.133 122.820 -0.497 0.000 2.294 79 A HA 0.883 5.203 4.320 -0.000 0.000 0.330 79 A C -1.527 175.801 177.584 -0.426 0.000 1.133 79 A CA -0.557 51.253 52.037 -0.378 0.000 0.836 79 A CB 0.607 19.497 19.000 -0.184 0.000 1.190 79 A HN 0.783 nan 8.150 nan 0.000 0.492 80 Y N -0.739 119.746 120.300 0.308 0.000 2.545 80 Y HA 0.622 5.172 4.550 -0.000 0.000 0.348 80 Y C -0.608 175.412 175.900 0.200 0.000 1.002 80 Y CA -0.893 57.369 58.100 0.271 0.000 1.039 80 Y CB 2.113 40.621 38.460 0.082 0.000 1.271 80 Y HN 0.552 nan 8.280 nan 0.000 0.467 81 L N 2.677 123.827 121.223 -0.121 0.000 2.372 81 L HA 0.527 4.867 4.340 -0.000 0.000 0.274 81 L C -1.044 175.562 176.870 -0.441 0.000 0.988 81 L CA -0.700 53.810 54.840 -0.549 0.000 0.833 81 L CB 1.503 42.647 42.059 -1.525 0.000 1.236 81 L HN 0.649 nan 8.230 nan 0.000 0.410 82 Q N 5.175 124.813 119.800 -0.269 0.000 2.360 82 Q HA 0.500 4.840 4.340 -0.000 0.000 0.254 82 Q C -1.330 174.460 176.000 -0.351 0.000 0.975 82 Q CA 0.329 55.981 55.803 -0.253 0.000 0.912 82 Q CB 0.958 29.621 28.738 -0.125 0.000 1.212 82 Q HN 0.677 nan 8.270 nan 0.000 0.452 83 M N 4.166 123.460 119.600 -0.510 0.000 2.047 83 M HA 0.413 4.893 4.480 -0.000 0.000 0.342 83 M C -0.699 175.414 176.300 -0.312 0.000 1.058 83 M CA -0.466 54.371 55.300 -0.771 0.000 0.991 83 M CB 0.978 32.852 32.600 -1.210 0.000 1.474 83 M HN 0.474 nan 8.290 nan 0.000 0.419 84 N N 0.877 119.553 118.700 -0.040 0.000 2.466 84 N HA 0.244 4.984 4.740 -0.000 0.000 0.294 84 N C -0.121 175.454 175.510 0.109 0.000 1.129 84 N CA 0.105 53.166 53.050 0.019 0.000 0.931 84 N CB 1.837 40.334 38.487 0.016 0.000 1.193 84 N HN 0.721 nan 8.380 nan 0.000 0.500 85 S N 0.576 116.309 115.700 0.055 0.000 3.608 85 S HA -0.181 4.289 4.470 -0.000 0.000 0.382 85 S C -0.262 174.399 174.600 0.103 0.000 0.945 85 S CA 0.063 58.299 58.200 0.059 0.000 1.256 85 S CB -1.745 61.478 63.200 0.039 0.000 0.913 85 S HN 0.428 nan 8.310 nan 0.000 0.518 86 L N 2.866 124.150 121.223 0.101 0.000 2.439 86 L HA 0.661 5.000 4.340 -0.000 0.000 0.261 86 L C 1.168 178.095 176.870 0.096 0.000 1.153 86 L CA -0.616 54.306 54.840 0.136 0.000 0.808 86 L CB 0.533 42.646 42.059 0.090 0.000 1.126 86 L HN 0.445 nan 8.230 nan 0.000 0.460 87 R N 0.799 121.364 120.500 0.109 0.000 2.810 87 R HA 0.469 4.809 4.340 -0.000 0.000 0.266 87 R C 0.294 176.652 176.300 0.096 0.000 1.061 87 R CA -0.405 55.744 56.100 0.082 0.000 0.943 87 R CB 0.967 31.303 30.300 0.061 0.000 1.237 87 R HN 0.595 nan 8.270 nan 0.000 0.459 88 A N 0.545 123.413 122.820 0.081 0.000 2.014 88 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 88 A C 1.692 179.331 177.584 0.091 0.000 1.163 88 A CA 1.504 53.595 52.037 0.090 0.000 0.652 88 A CB -0.373 18.674 19.000 0.078 0.000 0.808 88 A HN 0.793 nan 8.150 nan 0.000 0.449 89 E N 0.269 120.516 120.200 0.078 0.000 2.171 89 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 89 E C 0.818 177.479 176.600 0.102 0.000 0.997 89 E CA 1.425 57.869 56.400 0.073 0.000 0.810 89 E CB -0.060 29.671 29.700 0.051 0.000 0.738 89 E HN 0.576 nan 8.360 nan 0.000 0.467 90 D N -0.091 120.397 120.400 0.147 0.000 2.349 90 D HA -0.024 4.616 4.640 -0.000 0.000 0.215 90 D C -0.017 176.443 176.300 0.266 0.000 1.016 90 D CA 0.388 54.538 54.000 0.249 0.000 0.870 90 D CB 0.171 41.173 40.800 0.336 0.000 0.917 90 D HN 0.026 nan 8.370 nan 0.000 0.524 91 T N 1.699 116.359 114.554 0.175 0.000 2.793 91 T HA 0.383 4.733 4.350 -0.000 0.000 0.289 91 T C 0.212 174.974 174.700 0.102 0.000 0.956 91 T CA 0.054 62.245 62.100 0.152 0.000 1.177 91 T CB 0.733 69.671 68.868 0.118 0.000 0.897 91 T HN 0.133 nan 8.240 nan 0.000 0.533 92 A N 3.317 126.191 122.820 0.090 0.000 2.515 92 A HA 0.629 4.949 4.320 -0.000 0.000 0.292 92 A C -1.082 176.444 177.584 -0.096 0.000 1.065 92 A CA -0.782 51.206 52.037 -0.082 0.000 0.641 92 A CB 0.883 19.694 19.000 -0.315 0.000 1.306 92 A HN 0.536 nan 8.150 nan 0.000 0.441 93 V N 0.954 120.757 119.914 -0.185 0.000 2.465 93 V HA 0.406 4.526 4.120 -0.000 0.000 0.279 93 V C -1.165 174.705 176.094 -0.374 0.000 1.045 93 V CA 0.058 62.228 62.300 -0.217 0.000 0.938 93 V CB 0.669 32.324 31.823 -0.281 0.000 0.986 93 V HN 0.648 nan 8.190 nan 0.000 0.467 94 Y N 4.753 124.971 120.300 -0.136 0.000 2.342 94 Y HA 0.560 5.110 4.550 -0.000 0.000 0.338 94 Y C -0.119 175.842 175.900 0.101 0.000 0.965 94 Y CA -0.452 57.694 58.100 0.076 0.000 1.159 94 Y CB 0.888 39.415 38.460 0.113 0.000 1.157 94 Y HN 0.539 nan 8.280 nan 0.000 0.486 95 Y N 1.347 121.927 120.300 0.466 0.000 2.519 95 Y HA 0.587 5.137 4.550 -0.000 0.000 0.324 95 Y C 0.162 176.180 175.900 0.195 0.000 1.214 95 Y CA -1.041 57.284 58.100 0.375 0.000 1.260 95 Y CB 1.224 39.970 38.460 0.478 0.000 1.311 95 Y HN 0.567 nan 8.280 nan 0.000 0.505 96 c N 1.665 120.313 118.600 0.081 0.000 2.626 96 c HA 0.885 5.455 4.570 -0.000 0.000 0.310 96 c C -0.644 173.290 174.090 -0.259 0.000 1.191 96 c CA -0.178 55.874 56.329 -0.461 0.000 1.517 96 c CB 0.239 42.266 42.510 -0.806 0.000 2.102 96 c HN 0.928 nan 8.230 nan 0.000 0.479 97 S N 4.460 119.930 115.700 -0.383 0.000 2.570 97 S HA 0.839 5.309 4.470 -0.000 0.000 0.270 97 S C -1.150 173.321 174.600 -0.214 0.000 1.149 97 S CA -0.852 57.069 58.200 -0.466 0.000 0.837 97 S CB 1.477 63.952 63.200 -1.209 0.000 1.124 97 S HN 1.204 nan 8.310 nan 0.000 0.465 98 R N -0.218 120.214 120.500 -0.113 0.000 2.919 98 R HA 0.622 4.962 4.340 -0.000 0.000 0.260 98 R C -1.209 175.231 176.300 0.233 0.000 1.067 98 R CA -0.984 55.155 56.100 0.065 0.000 1.003 98 R CB 0.660 30.954 30.300 -0.010 0.000 1.192 98 R HN 0.610 nan 8.270 nan 0.000 0.488 99 W N 1.533 122.979 121.300 0.242 0.000 2.676 99 W HA 0.332 4.992 4.660 -0.000 0.000 0.430 99 W C 0.108 176.784 176.519 0.261 0.000 0.690 99 W CA -1.292 56.212 57.345 0.265 0.000 2.297 99 W CB 0.187 29.907 29.460 0.434 0.000 1.361 99 W HN 0.925 nan 8.180 nan 0.000 0.800 100 G N 1.563 110.585 108.800 0.369 0.000 2.164 100 G HA2 0.309 4.269 3.960 -0.000 0.000 0.259 100 G HA3 0.309 4.269 3.960 -0.000 0.000 0.259 100 G C 0.743 175.793 174.900 0.250 0.000 0.894 100 G CA 0.904 46.118 45.100 0.191 0.000 0.961 100 G HN 0.671 nan 8.290 nan 0.000 0.369 101 G N 2.336 111.244 108.800 0.180 0.000 2.617 101 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.686 101 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.686 101 G C 0.026 175.011 174.900 0.140 0.000 1.214 101 G CA 0.111 45.279 45.100 0.113 0.000 0.796 101 G HN 0.548 nan 8.290 nan 0.000 0.654 102 D N -0.051 120.398 120.400 0.083 0.000 2.349 102 D HA 0.266 4.905 4.640 -0.000 0.000 0.215 102 D C 1.781 178.031 176.300 -0.083 0.000 1.016 102 D CA 1.539 55.606 54.000 0.113 0.000 0.870 102 D CB 0.212 41.106 40.800 0.157 0.000 0.917 102 D HN 0.986 nan 8.370 nan 0.000 0.524 103 G N -0.315 108.327 108.800 -0.262 0.000 4.803 103 G HA2 0.216 4.176 3.960 -0.000 0.000 0.266 103 G HA3 0.216 4.176 3.960 -0.000 0.000 0.266 103 G C -0.893 173.694 174.900 -0.522 0.000 1.111 103 G CA -0.364 44.461 45.100 -0.459 0.000 0.874 103 G HN 0.051 nan 8.290 nan 0.000 0.555 104 F N 1.221 120.589 119.950 -0.970 0.000 2.949 104 F HA 0.459 4.986 4.527 -0.000 0.000 0.376 104 F C -0.773 174.603 175.800 -0.707 0.000 1.205 104 F CA -1.434 56.199 58.000 -0.611 0.000 1.155 104 F CB 0.848 39.672 39.000 -0.293 0.000 1.495 104 F HN 0.161 nan 8.300 nan 0.000 0.551 105 Y N 3.971 123.831 120.300 -0.733 0.000 2.756 105 Y HA 0.614 5.164 4.550 -0.000 0.000 0.300 105 Y C 0.729 175.803 175.900 -1.378 0.000 1.113 105 Y CA -0.565 56.721 58.100 -1.357 0.000 1.291 105 Y CB 0.182 37.765 38.460 -1.463 0.000 1.175 105 Y HN 0.519 nan 8.280 nan 0.000 0.534 106 A N 0.615 122.902 122.820 -0.888 0.000 2.320 106 A HA 0.704 5.024 4.320 -0.000 0.000 0.334 106 A C -0.335 177.223 177.584 -0.043 0.000 1.147 106 A CA -0.857 50.890 52.037 -0.482 0.000 0.820 106 A CB 0.698 19.310 19.000 -0.647 0.000 1.218 106 A HN 0.384 nan 8.150 nan 0.000 0.482 107 M N 2.497 122.208 119.600 0.186 0.000 2.261 107 M HA 0.140 4.620 4.480 -0.000 0.000 0.349 107 M C 0.066 176.526 176.300 0.267 0.000 1.305 107 M CA -0.406 55.031 55.300 0.230 0.000 1.240 107 M CB 0.559 33.130 32.600 -0.049 0.000 1.394 107 M HN 0.858 nan 8.290 nan 0.000 0.438 108 D N 1.676 122.225 120.400 0.248 0.000 2.249 108 D HA -0.080 4.560 4.640 -0.000 0.000 0.205 108 D C -0.251 175.962 176.300 -0.144 0.000 0.962 108 D CA 1.163 55.234 54.000 0.118 0.000 0.860 108 D CB 0.038 40.943 40.800 0.174 0.000 0.955 108 D HN 0.375 nan 8.370 nan 0.000 0.505 109 Y N -1.518 118.892 120.300 0.183 0.000 2.499 109 Y HA 0.483 5.033 4.550 -0.000 0.000 0.347 109 Y C -0.925 175.083 175.900 0.180 0.000 0.987 109 Y CA -1.164 57.060 58.100 0.206 0.000 1.044 109 Y CB 1.730 40.221 38.460 0.052 0.000 1.245 109 Y HN -0.235 nan 8.280 nan 0.000 0.461 110 W N 0.404 121.811 121.300 0.177 0.000 3.138 110 W HA 0.636 5.295 4.660 -0.000 0.000 0.331 110 W C 0.162 176.770 176.519 0.147 0.000 1.166 110 W CA -1.423 55.987 57.345 0.109 0.000 1.212 110 W CB 1.257 30.711 29.460 -0.010 0.000 1.399 110 W HN 0.706 nan 8.180 nan 0.000 0.514 111 G N 1.444 110.469 108.800 0.375 0.000 2.683 111 G HA2 0.214 4.174 3.960 -0.000 0.000 0.260 111 G HA3 0.214 4.174 3.960 -0.000 0.000 0.260 111 G C 0.805 175.946 174.900 0.401 0.000 1.238 111 G CA -0.182 45.103 45.100 0.309 0.000 0.934 111 G HN 0.537 nan 8.290 nan 0.000 0.534 112 Q N -0.328 119.648 119.800 0.293 0.000 2.311 112 Q HA 0.217 4.557 4.340 -0.000 0.000 0.203 112 Q C 0.888 177.080 176.000 0.321 0.000 0.954 112 Q CA 1.188 57.159 55.803 0.279 0.000 0.885 112 Q CB -0.338 28.500 28.738 0.166 0.000 0.963 112 Q HN 1.896 nan 8.270 nan 0.000 0.471 113 G N 0.650 109.586 108.800 0.226 0.000 2.697 113 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.686 113 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.686 113 G C -0.736 174.157 174.900 -0.011 0.000 1.179 113 G CA -0.339 44.700 45.100 -0.102 0.000 0.765 113 G HN 0.367 nan 8.290 nan 0.000 0.649 114 T N 0.433 114.998 114.554 0.019 0.000 2.824 114 T HA 0.584 4.934 4.350 -0.000 0.000 0.282 114 T C -0.036 174.697 174.700 0.055 0.000 0.993 114 T CA -0.705 61.425 62.100 0.050 0.000 0.967 114 T CB 2.149 71.067 68.868 0.083 0.000 0.960 114 T HN 1.308 nan 8.240 nan 0.000 0.441 115 L N 4.061 125.298 121.223 0.024 0.000 2.361 115 L HA 0.448 4.788 4.340 -0.000 0.000 0.278 115 L C -0.578 176.330 176.870 0.064 0.000 1.113 115 L CA -0.056 54.806 54.840 0.036 0.000 0.849 115 L CB 0.317 42.371 42.059 -0.007 0.000 1.155 115 L HN 0.566 nan 8.230 nan 0.000 0.452 116 V N 4.464 124.465 119.914 0.145 0.000 2.394 116 V HA 0.431 4.550 4.120 -0.000 0.000 0.282 116 V C 0.324 176.477 176.094 0.097 0.000 1.031 116 V CA -0.327 62.032 62.300 0.099 0.000 0.881 116 V CB 1.365 33.249 31.823 0.102 0.000 0.982 116 V HN 0.871 nan 8.190 nan 0.000 0.451 117 T N 4.286 118.874 114.554 0.055 0.000 2.833 117 T HA 0.540 4.890 4.350 -0.000 0.000 0.297 117 T C -0.755 174.006 174.700 0.102 0.000 1.015 117 T CA -0.503 61.639 62.100 0.070 0.000 0.963 117 T CB 1.050 69.923 68.868 0.007 0.000 0.955 117 T HN 0.295 nan 8.240 nan 0.000 0.449 118 V N 4.774 124.760 119.914 0.120 0.000 2.368 118 V HA 0.706 4.826 4.120 -0.000 0.000 0.266 118 V C 0.440 176.619 176.094 0.142 0.000 1.045 118 V CA -0.343 62.027 62.300 0.116 0.000 0.899 118 V CB 0.510 32.399 31.823 0.109 0.000 1.006 118 V HN 1.027 nan 8.190 nan 0.000 0.470 119 S N 2.648 118.438 115.700 0.150 0.000 2.558 119 S HA 0.331 4.801 4.470 -0.000 0.000 0.277 119 S C 0.737 175.408 174.600 0.117 0.000 1.143 119 S CA 0.101 58.403 58.200 0.171 0.000 0.865 119 S CB 2.042 65.440 63.200 0.330 0.000 1.102 119 S HN 0.932 nan 8.310 nan 0.000 0.454 120 S N 2.441 118.176 115.700 0.059 0.000 2.501 120 S HA 0.404 4.874 4.470 -0.000 0.000 0.220 120 S C 1.057 175.647 174.600 -0.017 0.000 0.997 120 S CA 0.432 58.644 58.200 0.020 0.000 0.919 120 S CB -0.398 62.803 63.200 0.002 0.000 0.778 120 S HN 1.216 nan 8.310 nan 0.000 0.523 121 A N 2.153 124.926 122.820 -0.078 0.000 2.409 121 A HA 0.564 4.884 4.320 -0.000 0.000 0.246 121 A C 0.642 178.184 177.584 -0.070 0.000 1.099 121 A CA 0.194 52.105 52.037 -0.210 0.000 0.789 121 A CB -0.013 18.591 19.000 -0.658 0.000 1.053 121 A HN 0.863 nan 8.150 nan 0.000 0.503 122 S N -0.653 115.002 115.700 -0.075 0.000 2.648 122 S HA 0.637 5.107 4.470 -0.000 0.000 0.305 122 S C -0.069 174.641 174.600 0.184 0.000 1.094 122 S CA -0.255 57.988 58.200 0.072 0.000 0.983 122 S CB 1.032 64.257 63.200 0.042 0.000 1.101 122 S HN 0.807 nan 8.310 nan 0.000 0.514 123 T N 2.058 116.748 114.554 0.228 0.000 2.928 123 T HA 0.266 4.615 4.350 -0.000 0.000 0.305 123 T C -0.212 174.637 174.700 0.248 0.000 1.035 123 T CA 0.264 62.541 62.100 0.295 0.000 1.145 123 T CB -0.036 68.950 68.868 0.197 0.000 0.963 123 T HN 0.631 nan 8.240 nan 0.000 0.545 124 K N 1.779 122.373 120.400 0.324 0.000 2.578 124 K HA 0.520 4.840 4.320 -0.000 0.000 0.250 124 K C 0.266 177.040 176.600 0.290 0.000 0.955 124 K CA -0.528 55.904 56.287 0.242 0.000 0.825 124 K CB 1.203 33.815 32.500 0.187 0.000 1.151 124 K HN 0.739 nan 8.250 nan 0.000 0.432 125 G N 3.815 112.766 108.800 0.251 0.000 2.569 125 G HA2 0.307 4.267 3.960 -0.000 0.000 0.249 125 G HA3 0.307 4.267 3.960 -0.000 0.000 0.249 125 G C -2.441 172.532 174.900 0.122 0.000 1.216 125 G CA -0.993 44.258 45.100 0.252 0.000 0.845 125 G HN 0.417 nan 8.290 nan 0.000 0.568 126 P HA 0.302 nan 4.420 nan 0.000 0.281 126 P C -0.417 176.837 177.300 -0.076 0.000 1.249 126 P CA -0.540 62.566 63.100 0.010 0.000 0.810 126 P CB 1.476 33.122 31.700 -0.090 0.000 1.008 127 S N 0.343 115.956 115.700 -0.146 0.000 2.562 127 S HA 0.435 4.905 4.470 -0.000 0.000 0.275 127 S C -0.038 174.193 174.600 -0.614 0.000 1.281 127 S CA -0.574 57.378 58.200 -0.413 0.000 1.045 127 S CB 0.584 63.470 63.200 -0.522 0.000 0.962 127 S HN 0.218 nan 8.310 nan 0.000 0.503 128 V N 3.452 122.965 119.914 -0.668 0.000 2.444 128 V HA 0.524 4.644 4.120 -0.000 0.000 0.294 128 V C -0.971 174.834 176.094 -0.481 0.000 1.022 128 V CA -0.588 61.433 62.300 -0.465 0.000 0.850 128 V CB 0.444 32.129 31.823 -0.229 0.000 0.992 128 V HN 0.807 nan 8.190 nan 0.000 0.426 129 F N 5.585 125.559 119.950 0.039 0.000 2.546 129 F HA 0.687 5.214 4.527 -0.000 0.000 0.320 129 F C -2.280 173.557 175.800 0.062 0.000 1.076 129 F CA -2.590 55.437 58.000 0.046 0.000 0.928 129 F CB 2.712 41.741 39.000 0.047 0.000 1.189 129 F HN 0.291 nan 8.300 nan 0.000 0.465 130 P HA 0.310 nan 4.420 nan 0.000 0.286 130 P C -1.135 176.272 177.300 0.179 0.000 1.261 130 P CA -0.400 62.819 63.100 0.198 0.000 0.821 130 P CB 1.672 33.471 31.700 0.164 0.000 1.013 131 L N 2.150 123.479 121.223 0.177 0.000 2.287 131 L HA 0.478 4.818 4.340 -0.000 0.000 0.280 131 L C 0.787 177.720 176.870 0.106 0.000 1.055 131 L CA -0.811 54.108 54.840 0.131 0.000 0.863 131 L CB 0.722 42.864 42.059 0.137 0.000 1.245 131 L HN 0.380 nan 8.230 nan 0.000 0.432 132 A N 6.191 129.061 122.820 0.083 0.000 2.409 132 A HA 0.549 4.869 4.320 -0.000 0.000 0.262 132 A C -2.115 175.496 177.584 0.045 0.000 1.113 132 A CA -1.093 50.987 52.037 0.071 0.000 0.790 132 A CB -0.248 18.790 19.000 0.063 0.000 1.046 132 A HN 0.403 nan 8.150 nan 0.000 0.496 133 P HA 0.294 nan 4.420 nan 0.000 0.271 133 P C -0.217 177.093 177.300 0.017 0.000 1.218 133 P CA 0.167 63.272 63.100 0.008 0.000 0.780 133 P CB 1.096 32.790 31.700 -0.009 0.000 0.901 134 S N -0.601 115.104 115.700 0.009 0.000 2.669 134 S HA 0.196 4.666 4.470 -0.000 0.000 0.266 134 S C 1.160 175.763 174.600 0.006 0.000 1.149 134 S CA 0.055 58.262 58.200 0.011 0.000 0.842 134 S CB 0.024 63.233 63.200 0.014 0.000 1.160 134 S HN 0.425 nan 8.310 nan 0.000 0.487 135 S N 1.074 116.778 115.700 0.007 0.000 2.392 135 S HA -0.180 4.290 4.470 -0.000 0.000 0.232 135 S C 1.260 175.861 174.600 0.002 0.000 1.041 135 S CA 1.275 59.478 58.200 0.004 0.000 1.026 135 S CB -0.764 62.439 63.200 0.005 0.000 0.845 135 S HN 0.653 nan 8.310 nan 0.000 0.465 136 K N 1.483 121.885 120.400 0.003 0.000 2.487 136 K HA 0.134 4.454 4.320 -0.000 0.000 0.192 136 K C 1.217 177.818 176.600 0.000 0.000 1.027 136 K CA 0.840 57.128 56.287 0.001 0.000 1.054 136 K CB 0.064 32.565 32.500 0.002 0.000 0.824 136 K HN 0.680 nan 8.250 nan 0.000 0.510 137 S N 0.093 115.792 115.700 -0.001 0.000 2.741 137 S HA 0.065 4.535 4.470 -0.000 0.000 0.247 137 S C 0.147 174.739 174.600 -0.012 0.000 1.050 137 S CA -0.767 57.430 58.200 -0.005 0.000 1.025 137 S CB 0.015 63.212 63.200 -0.005 0.000 0.897 137 S HN 0.115 nan 8.310 nan 0.000 0.508 138 T N 0.152 114.701 114.554 -0.008 0.000 2.812 138 T HA 0.728 5.078 4.350 -0.000 0.000 0.282 138 T C -0.552 174.144 174.700 -0.007 0.000 0.990 138 T CA -0.578 61.516 62.100 -0.010 0.000 0.960 138 T CB 1.498 70.362 68.868 -0.008 0.000 0.948 138 T HN 0.329 nan 8.240 nan 0.000 0.438 139 S N 1.983 117.678 115.700 -0.008 0.000 2.605 139 S HA 0.824 5.294 4.470 -0.000 0.000 0.308 139 S C 0.850 175.447 174.600 -0.006 0.000 1.113 139 S CA -0.286 57.911 58.200 -0.005 0.000 1.049 139 S CB 0.977 64.176 63.200 -0.003 0.000 1.001 139 S HN 2.020 nan 8.310 nan 0.000 0.480 140 G N 2.595 111.393 108.800 -0.003 0.000 2.550 140 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.277 140 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.277 140 G C 0.632 175.530 174.900 -0.004 0.000 1.190 140 G CA -0.024 45.075 45.100 -0.003 0.000 0.971 140 G HN 1.864 nan 8.290 nan 0.000 0.559 141 G N -0.153 108.645 108.800 -0.004 0.000 3.379 141 G HA2 0.476 4.436 3.960 -0.000 0.000 0.253 141 G HA3 0.476 4.436 3.960 -0.000 0.000 0.253 141 G C 0.298 175.192 174.900 -0.009 0.000 1.262 141 G CA 1.380 46.478 45.100 -0.004 0.000 0.959 141 G HN 0.902 nan 8.290 nan 0.000 0.524 142 T N 0.367 114.911 114.554 -0.015 0.000 2.848 142 T HA 0.643 4.993 4.350 -0.000 0.000 0.285 142 T C -0.362 174.315 174.700 -0.038 0.000 0.995 142 T CA -0.203 61.880 62.100 -0.029 0.000 0.970 142 T CB 1.896 70.746 68.868 -0.029 0.000 0.976 142 T HN 0.281 nan 8.240 nan 0.000 0.441 143 A N 2.215 124.998 122.820 -0.061 0.000 2.337 143 A HA 0.910 5.230 4.320 -0.000 0.000 0.329 143 A C -0.207 177.310 177.584 -0.112 0.000 1.146 143 A CA -0.796 51.198 52.037 -0.073 0.000 0.800 143 A CB 0.936 19.894 19.000 -0.070 0.000 1.220 143 A HN 1.013 nan 8.150 nan 0.000 0.472 144 A N 1.546 124.314 122.820 -0.087 0.000 2.317 144 A HA 0.786 5.106 4.320 -0.000 0.000 0.327 144 A C -0.510 177.012 177.584 -0.103 0.000 1.178 144 A CA -0.387 51.590 52.037 -0.101 0.000 0.817 144 A CB 0.335 19.312 19.000 -0.038 0.000 1.189 144 A HN 1.871 nan 8.150 nan 0.000 0.489 145 L N -0.345 120.781 121.223 -0.162 0.000 2.510 145 L HA 1.099 5.439 4.340 -0.000 0.000 0.252 145 L C 0.071 176.888 176.870 -0.089 0.000 1.091 145 L CA -0.071 54.707 54.840 -0.104 0.000 0.888 145 L CB 1.124 43.099 42.059 -0.140 0.000 1.507 145 L HN 1.456 nan 8.230 nan 0.000 0.407 146 G N -1.751 107.124 108.800 0.125 0.000 2.321 146 G HA2 0.516 4.476 3.960 -0.000 0.000 0.296 146 G HA3 0.516 4.476 3.960 -0.000 0.000 0.296 146 G C -2.095 173.081 174.900 0.460 0.000 1.287 146 G CA -0.215 45.103 45.100 0.363 0.000 0.846 146 G HN 0.825 nan 8.290 nan 0.000 0.508 147 c N -0.503 118.354 118.600 0.429 0.000 2.547 147 c HA 0.749 5.319 4.570 -0.000 0.000 0.313 147 c C -0.247 173.969 174.090 0.210 0.000 1.191 147 c CA -0.542 55.935 56.329 0.247 0.000 1.474 147 c CB 0.765 43.328 42.510 0.088 0.000 2.081 147 c HN 0.846 nan 8.230 nan 0.000 0.476 148 L N 3.986 125.327 121.223 0.196 0.000 2.289 148 L HA 0.762 5.102 4.340 -0.000 0.000 0.285 148 L C -0.668 176.281 176.870 0.132 0.000 1.049 148 L CA 0.197 55.157 54.840 0.201 0.000 0.804 148 L CB 1.263 43.483 42.059 0.267 0.000 1.195 148 L HN 0.503 nan 8.230 nan 0.000 0.428 149 V N 5.764 125.753 119.914 0.125 0.000 2.325 149 V HA 0.451 4.571 4.120 -0.000 0.000 0.280 149 V C -0.005 176.193 176.094 0.174 0.000 1.016 149 V CA -0.714 61.620 62.300 0.056 0.000 0.818 149 V CB 0.914 32.735 31.823 -0.003 0.000 1.019 149 V HN 0.672 nan 8.190 nan 0.000 0.434 150 K N 2.505 122.983 120.400 0.130 0.000 2.156 150 K HA 0.408 4.728 4.320 -0.000 0.000 0.254 150 K C -0.739 175.978 176.600 0.194 0.000 0.950 150 K CA -0.471 55.939 56.287 0.205 0.000 0.849 150 K CB 1.284 33.964 32.500 0.301 0.000 1.100 150 K HN 0.688 nan 8.250 nan 0.000 0.434 151 D N 1.790 122.290 120.400 0.166 0.000 2.872 151 D HA -0.212 4.428 4.640 -0.000 0.000 0.248 151 D C -1.235 175.155 176.300 0.149 0.000 1.104 151 D CA 1.070 55.136 54.000 0.109 0.000 0.784 151 D CB -1.435 39.430 40.800 0.109 0.000 1.036 151 D HN 0.489 nan 8.370 nan 0.000 0.426 152 Y N -1.331 118.997 120.300 0.047 0.000 2.524 152 Y HA 0.779 5.329 4.550 -0.000 0.000 0.347 152 Y C -1.500 174.507 175.900 0.178 0.000 1.005 152 Y CA -1.645 56.440 58.100 -0.024 0.000 1.025 152 Y CB 1.563 39.811 38.460 -0.353 0.000 1.275 152 Y HN -0.034 nan 8.280 nan 0.000 0.460 153 F N 5.307 125.339 119.950 0.137 0.000 2.601 153 F HA 0.779 5.306 4.527 -0.000 0.000 0.309 153 F C -2.792 173.243 175.800 0.391 0.000 1.089 153 F CA -2.223 55.915 58.000 0.230 0.000 0.940 153 F CB 2.748 41.821 39.000 0.122 0.000 1.273 153 F HN 0.447 nan 8.300 nan 0.000 0.450 154 P HA 0.223 nan 4.420 nan 0.000 0.321 154 P C -1.068 176.206 177.300 -0.043 0.000 1.304 154 P CA -0.224 62.499 63.100 -0.628 0.000 0.759 154 P CB 0.825 32.123 31.700 -0.670 0.000 1.385 155 E N 0.450 120.477 120.200 -0.290 0.000 2.408 155 E HA 0.273 4.623 4.350 -0.000 0.000 0.259 155 E C -1.976 174.613 176.600 -0.018 0.000 1.110 155 E CA -1.518 54.779 56.400 -0.171 0.000 0.929 155 E CB -0.671 28.769 29.700 -0.433 0.000 0.971 155 E HN 0.298 nan 8.360 nan 0.000 0.438 156 P HA 0.338 nan 4.420 nan 0.000 0.288 156 P C -1.164 176.134 177.300 -0.004 0.000 1.300 156 P CA -0.649 62.449 63.100 -0.005 0.000 0.910 156 P CB 1.447 33.133 31.700 -0.023 0.000 1.256 157 V N 0.104 119.953 119.914 -0.108 0.000 2.732 157 V HA 0.508 4.628 4.120 -0.000 0.000 0.310 157 V C 0.119 176.150 176.094 -0.105 0.000 1.053 157 V CA -0.165 62.006 62.300 -0.215 0.000 0.957 157 V CB 1.927 33.432 31.823 -0.530 0.000 1.018 157 V HN 0.596 nan 8.190 nan 0.000 0.452 158 T N 3.021 117.516 114.554 -0.099 0.000 2.809 158 T HA 0.579 4.929 4.350 -0.000 0.000 0.284 158 T C -0.930 173.718 174.700 -0.087 0.000 0.992 158 T CA -0.198 61.863 62.100 -0.065 0.000 0.957 158 T CB 1.225 70.064 68.868 -0.047 0.000 0.942 158 T HN 0.351 nan 8.240 nan 0.000 0.439 159 V N 4.394 124.267 119.914 -0.067 0.000 2.495 159 V HA 0.755 4.874 4.120 -0.000 0.000 0.298 159 V C 0.123 176.159 176.094 -0.096 0.000 1.031 159 V CA -0.645 61.586 62.300 -0.116 0.000 0.871 159 V CB 1.888 33.661 31.823 -0.084 0.000 0.988 159 V HN 1.040 nan 8.190 nan 0.000 0.432 160 S N 2.542 118.129 115.700 -0.188 0.000 2.745 160 S HA 0.809 5.279 4.470 -0.000 0.000 0.306 160 S C -1.666 172.731 174.600 -0.340 0.000 1.137 160 S CA -0.872 57.265 58.200 -0.105 0.000 0.900 160 S CB 1.808 64.990 63.200 -0.030 0.000 1.176 160 S HN 0.518 nan 8.310 nan 0.000 0.520 161 W N 0.704 122.019 121.300 0.025 0.000 2.683 161 W HA 0.527 5.187 4.660 -0.000 0.000 0.329 161 W C -0.444 176.107 176.519 0.055 0.000 1.037 161 W CA -0.227 57.149 57.345 0.051 0.000 1.232 161 W CB 0.914 30.411 29.460 0.062 0.000 1.390 161 W HN 0.819 nan 8.180 nan 0.000 0.465 162 N N 1.921 120.768 118.700 0.245 0.000 2.714 162 N HA -0.246 4.494 4.740 -0.000 0.000 0.252 162 N C 0.229 175.792 175.510 0.087 0.000 1.014 162 N CA 1.677 54.818 53.050 0.152 0.000 0.735 162 N CB -1.667 36.928 38.487 0.179 0.000 0.924 162 N HN 0.512 nan 8.380 nan 0.000 0.540 163 S N -3.150 112.575 115.700 0.042 0.000 3.521 163 S HA -0.144 4.326 4.470 -0.000 0.000 0.328 163 S C 1.412 176.034 174.600 0.036 0.000 1.165 163 S CA 1.770 59.981 58.200 0.018 0.000 0.941 163 S CB -1.543 61.663 63.200 0.009 0.000 0.951 163 S HN 1.701 nan 8.310 nan 0.000 0.539 164 G N -0.535 108.306 108.800 0.068 0.000 2.195 164 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.224 164 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.224 164 G C 0.859 175.804 174.900 0.075 0.000 0.990 164 G CA 0.856 45.998 45.100 0.069 0.000 0.639 164 G HN 1.641 nan 8.290 nan 0.000 0.514 165 A N -0.672 122.196 122.820 0.080 0.000 2.015 165 A HA 0.521 4.841 4.320 -0.000 0.000 0.219 165 A C 1.283 178.917 177.584 0.083 0.000 1.163 165 A CA 1.774 53.852 52.037 0.068 0.000 0.646 165 A CB -0.010 19.025 19.000 0.058 0.000 0.806 165 A HN 1.439 nan 8.150 nan 0.000 0.448 166 L N 0.592 121.894 121.223 0.130 0.000 2.295 166 L HA 0.500 4.840 4.340 -0.000 0.000 0.281 166 L C 0.705 177.639 176.870 0.107 0.000 1.018 166 L CA 0.779 55.694 54.840 0.126 0.000 0.841 166 L CB 1.443 43.618 42.059 0.193 0.000 1.218 166 L HN 0.241 nan 8.230 nan 0.000 0.424 167 T N -1.346 113.232 114.554 0.040 0.000 2.989 167 T HA 0.227 4.577 4.350 -0.000 0.000 0.250 167 T C 0.706 175.370 174.700 -0.059 0.000 0.981 167 T CA 0.106 62.214 62.100 0.013 0.000 0.980 167 T CB -0.089 68.791 68.868 0.021 0.000 1.133 167 T HN 0.439 nan 8.240 nan 0.000 0.489 168 S N 1.431 117.093 115.700 -0.062 0.000 2.510 168 S HA 0.491 4.961 4.470 -0.000 0.000 0.279 168 S C 1.406 175.910 174.600 -0.159 0.000 1.284 168 S CA 0.331 58.474 58.200 -0.096 0.000 1.059 168 S CB 0.351 63.515 63.200 -0.060 0.000 0.901 168 S HN 1.090 nan 8.310 nan 0.000 0.491 169 G N 1.927 110.596 108.800 -0.219 0.000 2.136 169 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.242 169 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.242 169 G C -0.006 174.635 174.900 -0.432 0.000 0.989 169 G CA -0.059 44.867 45.100 -0.289 0.000 0.682 169 G HN 0.682 nan 8.290 nan 0.000 0.522 170 V N 1.666 121.317 119.914 -0.438 0.000 2.567 170 V HA 0.657 4.777 4.120 -0.000 0.000 0.289 170 V C 0.083 175.842 176.094 -0.559 0.000 1.049 170 V CA -0.693 61.370 62.300 -0.395 0.000 0.969 170 V CB 1.613 33.343 31.823 -0.156 0.000 0.995 170 V HN 0.362 nan 8.190 nan 0.000 0.471 171 H N 1.704 120.699 119.070 -0.125 0.000 3.108 171 H HA 0.379 4.935 4.556 -0.000 0.000 0.329 171 H C -0.579 174.604 175.328 -0.243 0.000 0.978 171 H CA -0.421 55.466 56.048 -0.269 0.000 1.413 171 H CB 1.967 31.477 29.762 -0.420 0.000 1.670 171 H HN 0.565 nan 8.280 nan 0.000 0.512 172 T N 4.470 118.984 114.554 -0.066 0.000 2.771 172 T HA 0.347 4.697 4.350 -0.000 0.000 0.281 172 T C 0.233 174.901 174.700 -0.053 0.000 0.982 172 T CA -0.408 61.718 62.100 0.044 0.000 0.978 172 T CB 0.394 69.318 68.868 0.093 0.000 0.930 172 T HN 0.156 nan 8.240 nan 0.000 0.447 173 F N 3.728 123.752 119.950 0.123 0.000 2.375 173 F HA 0.397 4.924 4.527 -0.000 0.000 0.333 173 F C -1.702 174.150 175.800 0.087 0.000 1.104 173 F CA -2.358 55.699 58.000 0.095 0.000 1.149 173 F CB 0.459 39.511 39.000 0.088 0.000 1.190 173 F HN 0.340 nan 8.300 nan 0.000 0.533 174 P HA 0.086 nan 4.420 nan 0.000 0.264 174 P C -0.884 176.533 177.300 0.195 0.000 1.193 174 P CA -0.204 62.998 63.100 0.171 0.000 0.763 174 P CB 0.311 32.096 31.700 0.143 0.000 0.810 175 A N 3.595 126.514 122.820 0.164 0.000 2.565 175 A HA 0.263 4.582 4.320 -0.000 0.000 0.237 175 A C 0.441 178.156 177.584 0.217 0.000 1.053 175 A CA -0.067 52.089 52.037 0.199 0.000 0.755 175 A CB -0.473 18.603 19.000 0.128 0.000 0.980 175 A HN 0.480 nan 8.150 nan 0.000 0.506 176 V N 1.839 121.875 119.914 0.204 0.000 2.481 176 V HA 0.620 4.740 4.120 -0.000 0.000 0.286 176 V C 0.053 176.240 176.094 0.155 0.000 1.042 176 V CA -1.036 61.361 62.300 0.162 0.000 0.928 176 V CB 1.046 32.920 31.823 0.085 0.000 0.986 176 V HN 0.857 nan 8.190 nan 0.000 0.462 177 L N 4.300 125.572 121.223 0.082 0.000 2.367 177 L HA 0.421 4.760 4.340 -0.000 0.000 0.275 177 L C 0.312 177.109 176.870 -0.120 0.000 1.129 177 L CA 0.684 55.417 54.840 -0.179 0.000 0.839 177 L CB 0.729 42.673 42.059 -0.192 0.000 1.133 177 L HN 0.869 nan 8.230 nan 0.000 0.453 178 Q N 1.959 121.664 119.800 -0.157 0.000 2.215 178 Q HA 0.283 4.622 4.340 -0.000 0.000 0.256 178 Q C 1.023 176.962 176.000 -0.100 0.000 0.972 178 Q CA -0.051 55.697 55.803 -0.092 0.000 0.889 178 Q CB 1.592 30.290 28.738 -0.066 0.000 1.281 178 Q HN 0.829 nan 8.270 nan 0.000 0.456 179 S N -0.509 115.151 115.700 -0.067 0.000 2.537 179 S HA -0.151 4.319 4.470 -0.000 0.000 0.240 179 S C 1.614 176.170 174.600 -0.073 0.000 0.981 179 S CA 0.966 59.128 58.200 -0.063 0.000 0.948 179 S CB -0.300 62.874 63.200 -0.042 0.000 0.759 179 S HN 0.676 nan 8.310 nan 0.000 0.531 180 S N 0.847 116.500 115.700 -0.078 0.000 2.515 180 S HA 0.325 4.794 4.470 -0.000 0.000 0.231 180 S C 1.809 176.334 174.600 -0.125 0.000 0.987 180 S CA 0.593 58.743 58.200 -0.083 0.000 0.936 180 S CB -0.707 62.456 63.200 -0.062 0.000 0.766 180 S HN 1.146 nan 8.310 nan 0.000 0.528 181 G N 0.619 109.325 108.800 -0.158 0.000 2.217 181 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.246 181 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.246 181 G C -0.038 174.719 174.900 -0.237 0.000 0.990 181 G CA 0.256 45.224 45.100 -0.221 0.000 0.627 181 G HN 0.534 nan 8.290 nan 0.000 0.522 182 L N 0.230 121.345 121.223 -0.180 0.000 2.357 182 L HA 0.657 4.996 4.340 -0.000 0.000 0.273 182 L C 0.624 177.330 176.870 -0.274 0.000 1.080 182 L CA -1.336 53.426 54.840 -0.129 0.000 0.803 182 L CB 0.731 42.757 42.059 -0.054 0.000 1.174 182 L HN 0.122 nan 8.230 nan 0.000 0.443 183 Y N 0.324 120.417 120.300 -0.346 0.000 2.354 183 Y HA 0.426 4.976 4.550 -0.000 0.000 0.322 183 Y C 0.501 176.114 175.900 -0.479 0.000 1.253 183 Y CA -0.069 57.716 58.100 -0.524 0.000 1.272 183 Y CB 1.799 39.724 38.460 -0.891 0.000 1.255 183 Y HN 0.446 nan 8.280 nan 0.000 0.500 184 S N 2.444 118.158 115.700 0.024 0.000 2.614 184 S HA 0.676 5.146 4.470 -0.000 0.000 0.275 184 S C -1.674 173.070 174.600 0.240 0.000 1.161 184 S CA -0.706 57.594 58.200 0.166 0.000 0.969 184 S CB 0.270 63.536 63.200 0.111 0.000 1.059 184 S HN 0.559 nan 8.310 nan 0.000 0.482 185 L N 2.094 123.506 121.223 0.316 0.000 2.257 185 L HA 1.005 5.345 4.340 -0.000 0.000 0.257 185 L C -0.410 176.594 176.870 0.224 0.000 1.033 185 L CA -0.573 54.423 54.840 0.260 0.000 0.835 185 L CB 1.337 43.561 42.059 0.275 0.000 1.398 185 L HN 0.475 nan 8.230 nan 0.000 0.429 186 S N -0.336 115.522 115.700 0.262 0.000 2.541 186 S HA 0.749 5.219 4.470 -0.000 0.000 0.280 186 S C -1.181 173.664 174.600 0.409 0.000 1.112 186 S CA -0.402 57.965 58.200 0.278 0.000 0.925 186 S CB 1.320 64.635 63.200 0.192 0.000 1.067 186 S HN 1.026 nan 8.310 nan 0.000 0.479 187 S N 2.667 118.585 115.700 0.364 0.000 2.472 187 S HA 0.846 5.316 4.470 -0.000 0.000 0.303 187 S C -0.671 174.208 174.600 0.466 0.000 1.099 187 S CA -0.460 57.997 58.200 0.427 0.000 1.077 187 S CB 0.748 64.211 63.200 0.438 0.000 1.031 187 S HN 1.044 nan 8.310 nan 0.000 0.487 188 V N 1.981 122.097 119.914 0.337 0.000 3.078 188 V HA 0.994 5.114 4.120 -0.000 0.000 0.311 188 V C -0.786 175.216 176.094 -0.152 0.000 1.138 188 V CA -0.738 61.648 62.300 0.142 0.000 1.007 188 V CB 1.339 33.300 31.823 0.231 0.000 1.045 188 V HN 0.800 nan 8.190 nan 0.000 0.432 189 V N 1.268 120.956 119.914 -0.376 0.000 3.012 189 V HA 0.764 4.884 4.120 -0.000 0.000 0.307 189 V C -0.304 175.564 176.094 -0.378 0.000 1.166 189 V CA 0.135 62.128 62.300 -0.510 0.000 0.974 189 V CB 2.800 34.053 31.823 -0.950 0.000 1.040 189 V HN 1.234 nan 8.190 nan 0.000 0.428 190 T N 5.208 119.588 114.554 -0.291 0.000 2.795 190 T HA 0.722 5.072 4.350 -0.000 0.000 0.282 190 T C -0.413 174.143 174.700 -0.240 0.000 0.980 190 T CA -0.285 61.687 62.100 -0.214 0.000 1.012 190 T CB 1.276 70.070 68.868 -0.123 0.000 0.936 190 T HN 1.220 nan 8.240 nan 0.000 0.457 191 V N 0.390 120.166 119.914 -0.230 0.000 3.078 191 V HA 0.759 4.879 4.120 -0.000 0.000 0.311 191 V C -3.147 172.895 176.094 -0.087 0.000 1.138 191 V CA -3.454 58.732 62.300 -0.190 0.000 1.007 191 V CB 1.693 33.302 31.823 -0.357 0.000 1.045 191 V HN 0.488 nan 8.190 nan 0.000 0.432 192 P HA 0.203 nan 4.420 nan 0.000 0.267 192 P C 0.883 178.190 177.300 0.013 0.000 1.205 192 P CA 0.344 63.446 63.100 0.002 0.000 0.765 192 P CB 0.942 32.658 31.700 0.027 0.000 0.828 193 S N 1.195 116.897 115.700 0.004 0.000 2.453 193 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 193 S C 1.812 176.433 174.600 0.034 0.000 1.005 193 S CA 1.079 59.287 58.200 0.014 0.000 0.949 193 S CB -1.193 62.009 63.200 0.003 0.000 0.774 193 S HN 0.521 nan 8.310 nan 0.000 0.510 194 S N 3.139 118.858 115.700 0.032 0.000 2.370 194 S HA -0.206 4.264 4.470 -0.000 0.000 0.226 194 S C 2.091 176.722 174.600 0.051 0.000 1.033 194 S CA 1.513 59.734 58.200 0.035 0.000 1.011 194 S CB -1.302 61.914 63.200 0.027 0.000 0.852 194 S HN 0.809 nan 8.310 nan 0.000 0.457 195 S N 1.799 117.544 115.700 0.075 0.000 2.419 195 S HA 0.031 4.501 4.470 -0.000 0.000 0.233 195 S C 0.716 175.401 174.600 0.141 0.000 1.016 195 S CA 0.031 58.297 58.200 0.109 0.000 0.974 195 S CB -0.970 62.341 63.200 0.184 0.000 0.786 195 S HN 0.313 nan 8.310 nan 0.000 0.492 196 L N 2.755 124.068 121.223 0.149 0.000 2.615 196 L HA 0.274 4.614 4.340 -0.000 0.000 0.284 196 L C 1.873 178.801 176.870 0.098 0.000 1.237 196 L CA 1.428 56.360 54.840 0.154 0.000 0.905 196 L CB -1.073 41.046 42.059 0.101 0.000 1.149 196 L HN 0.571 nan 8.230 nan 0.000 0.499 197 G N 2.367 111.225 108.800 0.096 0.000 2.270 197 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.268 197 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.268 197 G C 1.144 176.060 174.900 0.027 0.000 0.982 197 G CA 0.978 46.110 45.100 0.054 0.000 0.628 197 G HN 0.611 nan 8.290 nan 0.000 0.544 198 T N -0.450 114.117 114.554 0.023 0.000 2.837 198 T HA 0.191 4.541 4.350 -0.000 0.000 0.248 198 T C 1.181 175.853 174.700 -0.047 0.000 1.033 198 T CA 1.479 63.577 62.100 -0.003 0.000 1.150 198 T CB 0.035 68.906 68.868 0.007 0.000 0.865 198 T HN 0.445 nan 8.240 nan 0.000 0.425 199 Q N 1.560 121.305 119.800 -0.092 0.000 2.241 199 Q HA 0.368 4.708 4.340 -0.000 0.000 0.254 199 Q C -0.517 175.250 176.000 -0.388 0.000 0.917 199 Q CA -0.246 55.397 55.803 -0.265 0.000 0.919 199 Q CB 1.500 30.009 28.738 -0.382 0.000 1.237 199 Q HN 0.228 nan 8.270 nan 0.000 0.434 200 T N 2.321 116.674 114.554 -0.335 0.000 2.909 200 T HA 0.391 4.741 4.350 -0.000 0.000 0.289 200 T C -1.299 173.181 174.700 -0.367 0.000 1.005 200 T CA -0.056 61.907 62.100 -0.229 0.000 1.084 200 T CB 0.306 69.127 68.868 -0.079 0.000 0.975 200 T HN 0.422 nan 8.240 nan 0.000 0.509 201 Y N 3.593 123.970 120.300 0.128 0.000 2.338 201 Y HA 0.621 5.171 4.550 -0.000 0.000 0.333 201 Y C -0.003 176.060 175.900 0.271 0.000 0.968 201 Y CA -0.958 57.279 58.100 0.228 0.000 1.123 201 Y CB 1.614 40.211 38.460 0.227 0.000 1.165 201 Y HN 0.502 nan 8.280 nan 0.000 0.452 202 I N 4.019 124.830 120.570 0.402 0.000 2.478 202 I HA 0.325 4.495 4.170 -0.000 0.000 0.287 202 I C -0.516 175.494 176.117 -0.177 0.000 1.042 202 I CA -0.823 60.545 61.300 0.112 0.000 1.067 202 I CB 1.216 39.238 38.000 0.037 0.000 1.233 202 I HN 0.675 nan 8.210 nan 0.000 0.431 203 c N 4.130 122.342 118.600 -0.646 0.000 2.536 203 c HA 0.520 5.089 4.570 -0.000 0.000 0.396 203 c C -0.149 173.619 174.090 -0.535 0.000 1.279 203 c CA -0.654 54.983 56.329 -1.154 0.000 2.148 203 c CB 0.119 41.820 42.510 -1.348 0.000 2.584 203 c HN 0.719 nan 8.230 nan 0.000 0.579 204 N N 2.671 121.084 118.700 -0.477 0.000 2.518 204 N HA 0.432 5.171 4.740 -0.000 0.000 0.254 204 N C -1.081 174.285 175.510 -0.240 0.000 0.979 204 N CA -0.225 52.668 53.050 -0.261 0.000 0.930 204 N CB 1.843 40.225 38.487 -0.174 0.000 1.152 204 N HN 0.631 nan 8.380 nan 0.000 0.505 205 V N 2.264 122.058 119.914 -0.201 0.000 2.472 205 V HA 0.391 4.511 4.120 -0.000 0.000 0.290 205 V C 0.038 176.057 176.094 -0.125 0.000 1.037 205 V CA -0.686 61.511 62.300 -0.171 0.000 0.908 205 V CB 1.664 33.381 31.823 -0.177 0.000 0.985 205 V HN 0.565 nan 8.190 nan 0.000 0.454 206 N N 1.905 120.540 118.700 -0.110 0.000 2.410 206 N HA 0.309 5.049 4.740 -0.000 0.000 0.287 206 N C -1.226 174.257 175.510 -0.046 0.000 1.044 206 N CA -0.524 52.481 53.050 -0.073 0.000 0.881 206 N CB 1.300 39.747 38.487 -0.067 0.000 1.405 206 N HN 0.796 nan 8.380 nan 0.000 0.490 207 H N 3.159 122.142 119.070 -0.145 0.000 2.439 207 H HA 0.297 4.853 4.556 -0.000 0.000 0.239 207 H C 1.141 176.421 175.328 -0.079 0.000 1.432 207 H CA -0.349 55.608 56.048 -0.152 0.000 1.373 207 H CB 0.427 30.078 29.762 -0.185 0.000 1.463 207 H HN 0.505 nan 8.280 nan 0.000 0.530 208 K N 2.966 123.242 120.400 -0.207 0.000 2.071 208 K HA -0.159 4.161 4.320 -0.000 0.000 0.217 208 K C -0.999 175.418 176.600 -0.305 0.000 1.054 208 K CA 2.138 58.303 56.287 -0.202 0.000 0.937 208 K CB -0.873 31.555 32.500 -0.119 0.000 0.719 208 K HN 0.467 nan 8.250 nan 0.000 0.454 209 P HA -0.081 nan 4.420 nan 0.000 0.218 209 P C 0.978 178.090 177.300 -0.313 0.000 1.146 209 P CA 1.341 64.211 63.100 -0.383 0.000 0.813 209 P CB 0.057 31.513 31.700 -0.407 0.000 0.778 210 S N -2.406 113.024 115.700 -0.449 0.000 2.524 210 S HA 0.090 4.560 4.470 -0.000 0.000 0.215 210 S C 0.741 175.302 174.600 -0.064 0.000 0.986 210 S CA -0.350 57.780 58.200 -0.116 0.000 0.911 210 S CB -1.020 62.271 63.200 0.151 0.000 0.805 210 S HN 0.194 nan 8.310 nan 0.000 0.501 211 N N 1.851 120.484 118.700 -0.112 0.000 2.710 211 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 211 N C -1.105 174.384 175.510 -0.036 0.000 1.059 211 N CA 0.538 53.548 53.050 -0.067 0.000 0.720 211 N CB -0.732 37.728 38.487 -0.044 0.000 0.983 211 N HN 0.279 nan 8.380 nan 0.000 0.544 212 T N 1.367 115.908 114.554 -0.021 0.000 2.749 212 T HA 0.295 4.644 4.350 -0.000 0.000 0.295 212 T C 0.183 174.869 174.700 -0.024 0.000 0.936 212 T CA 0.114 62.215 62.100 0.001 0.000 1.060 212 T CB 1.379 70.281 68.868 0.055 0.000 0.904 212 T HN 0.088 nan 8.240 nan 0.000 0.500 213 K N 2.618 122.996 120.400 -0.036 0.000 2.579 213 K HA 0.579 4.899 4.320 -0.000 0.000 0.250 213 K C -1.297 175.268 176.600 -0.058 0.000 0.952 213 K CA -0.642 55.615 56.287 -0.051 0.000 0.857 213 K CB 2.058 34.531 32.500 -0.045 0.000 1.123 213 K HN 0.298 nan 8.250 nan 0.000 0.433 214 V N 2.803 122.670 119.914 -0.079 0.000 2.495 214 V HA 0.295 4.415 4.120 -0.000 0.000 0.298 214 V C -0.845 175.187 176.094 -0.103 0.000 1.031 214 V CA -0.852 61.396 62.300 -0.087 0.000 0.871 214 V CB 1.873 33.633 31.823 -0.104 0.000 0.988 214 V HN 0.681 nan 8.190 nan 0.000 0.432 215 D N 3.870 124.219 120.400 -0.084 0.000 2.381 215 D HA 0.445 5.085 4.640 -0.000 0.000 0.235 215 D C -0.427 175.829 176.300 -0.073 0.000 1.068 215 D CA -0.485 53.460 54.000 -0.092 0.000 0.832 215 D CB 2.197 42.958 40.800 -0.065 0.000 1.101 215 D HN 0.357 nan 8.370 nan 0.000 0.515 216 K N 1.118 121.462 120.400 -0.093 0.000 2.450 216 K HA 0.475 4.795 4.320 -0.000 0.000 0.257 216 K C -0.362 176.238 176.600 0.000 0.000 0.953 216 K CA -0.677 55.584 56.287 -0.044 0.000 0.844 216 K CB 0.788 33.257 32.500 -0.052 0.000 1.103 216 K HN 0.277 nan 8.250 nan 0.000 0.429 217 K N 2.285 122.710 120.400 0.042 0.000 2.368 217 K HA 0.346 4.666 4.320 -0.000 0.000 0.282 217 K C -0.463 176.219 176.600 0.137 0.000 1.035 217 K CA -0.312 56.033 56.287 0.095 0.000 0.973 217 K CB 0.735 33.281 32.500 0.077 0.000 0.957 217 K HN 0.421 nan 8.250 nan 0.000 0.474 218 V N 3.957 124.003 119.914 0.219 0.000 2.417 218 V HA 0.564 4.684 4.120 -0.000 0.000 0.291 218 V C -0.077 176.144 176.094 0.211 0.000 1.024 218 V CA -0.548 61.887 62.300 0.226 0.000 0.861 218 V CB 0.905 32.913 31.823 0.308 0.000 0.985 218 V HN 1.066 nan 8.190 nan 0.000 0.436 219 E N 4.556 124.847 120.200 0.151 0.000 2.372 219 E HA 0.604 4.954 4.350 -0.000 0.000 0.279 219 E C -3.028 173.629 176.600 0.094 0.000 0.946 219 E CA -1.876 54.603 56.400 0.131 0.000 0.769 219 E CB 1.756 31.523 29.700 0.113 0.000 1.230 219 E HN 0.367 nan 8.360 nan 0.000 0.442 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P CA 0.000 63.135 63.100 0.058 0.000 0.800 220 P CB 0.000 31.731 31.700 0.052 0.000 0.726