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 1cz8_1_Y DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGYDFT HYGMNWVRQA PGKGLEWVGW DATA SEQUENCE INTYTGEPTY AADFKRRFTF SLDTSKSTAY LQMNSLRAED TAVYYcAKYP DATA SEQUENCE YYYGTSHWYF 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 0.000 176.643 176.600 0.071 0.000 1.382 1 E CA 0.000 56.425 56.400 0.042 0.000 0.976 1 E CB 0.000 29.718 29.700 0.029 0.000 0.812 2 V N 4.009 123.964 119.914 0.068 0.000 2.694 2 V HA 0.083 4.204 4.120 0.001 0.000 0.306 2 V C 0.268 176.417 176.094 0.091 0.000 1.054 2 V CA 1.044 63.405 62.300 0.102 0.000 1.161 2 V CB 0.639 32.433 31.823 -0.049 0.000 0.916 2 V HN 0.686 nan 8.190 nan 0.000 0.490 3 Q N 3.998 123.888 119.800 0.150 0.000 2.574 3 Q HA 0.523 4.863 4.340 0.001 0.000 0.265 3 Q C -2.599 173.486 176.000 0.142 0.000 0.975 3 Q CA -0.983 54.889 55.803 0.116 0.000 0.923 3 Q CB 1.493 30.282 28.738 0.085 0.000 1.518 3 Q HN 0.427 nan 8.270 nan 0.000 0.401 4 L N 2.388 123.679 121.223 0.114 0.000 2.333 4 L HA 0.631 4.972 4.340 0.001 0.000 0.280 4 L C -0.837 176.079 176.870 0.077 0.000 1.004 4 L CA -0.814 54.084 54.840 0.097 0.000 0.820 4 L CB 1.935 44.039 42.059 0.074 0.000 1.247 4 L HN 0.635 nan 8.230 nan 0.000 0.416 5 V N 3.344 123.290 119.914 0.053 0.000 2.378 5 V HA 0.459 4.580 4.120 0.001 0.000 0.288 5 V C -0.046 176.078 176.094 0.050 0.000 1.016 5 V CA -0.816 61.515 62.300 0.052 0.000 0.840 5 V CB 1.591 33.436 31.823 0.035 0.000 0.994 5 V HN 0.728 nan 8.190 nan 0.000 0.431 6 E N 3.214 123.460 120.200 0.077 0.000 2.222 6 E HA 0.815 5.166 4.350 0.001 0.000 0.272 6 E C -0.431 176.220 176.600 0.085 0.000 0.982 6 E CA -0.600 55.862 56.400 0.102 0.000 0.842 6 E CB 2.106 31.899 29.700 0.156 0.000 1.144 6 E HN 0.747 nan 8.360 nan 0.000 0.397 7 S N -0.741 115.014 115.700 0.091 0.000 2.672 7 S HA 0.702 5.173 4.470 0.001 0.000 0.271 7 S C 0.504 175.138 174.600 0.056 0.000 1.171 7 S CA -0.424 57.811 58.200 0.060 0.000 0.817 7 S CB 1.424 64.650 63.200 0.044 0.000 1.150 7 S HN 0.963 nan 8.310 nan 0.000 0.478 8 G N -0.759 108.055 108.800 0.024 0.000 2.176 8 G HA2 0.056 4.016 3.960 0.001 0.000 0.232 8 G HA3 0.056 4.016 3.960 0.001 0.000 0.232 8 G C 0.662 175.540 174.900 -0.036 0.000 0.986 8 G CA 0.289 45.388 45.100 -0.002 0.000 0.643 8 G HN 1.421 nan 8.290 nan 0.000 0.522 9 G N -0.652 108.134 108.800 -0.025 0.000 2.489 9 G HA2 0.816 4.777 3.960 0.001 0.000 0.271 9 G HA3 0.816 4.777 3.960 0.001 0.000 0.271 9 G C 0.871 175.746 174.900 -0.041 0.000 1.427 9 G CA 1.107 46.183 45.100 -0.040 0.000 1.057 9 G HN 1.978 nan 8.290 nan 0.000 0.532 10 G N -2.270 106.510 108.800 -0.034 0.000 2.316 10 G HA2 0.111 4.072 3.960 0.001 0.000 0.349 10 G HA3 0.111 4.072 3.960 0.001 0.000 0.349 10 G C -0.957 173.930 174.900 -0.023 0.000 1.274 10 G CA -0.420 44.658 45.100 -0.036 0.000 1.018 10 G HN 0.898 nan 8.290 nan 0.000 0.486 11 L N 0.520 121.735 121.223 -0.015 0.000 2.331 11 L HA 0.723 5.064 4.340 0.001 0.000 0.278 11 L C -0.014 176.872 176.870 0.026 0.000 1.106 11 L CA -0.611 54.243 54.840 0.024 0.000 0.824 11 L CB 0.961 43.052 42.059 0.053 0.000 1.142 11 L HN 0.875 nan 8.230 nan 0.000 0.443 12 V N 5.141 125.078 119.914 0.040 0.000 2.971 12 V HA 0.331 4.452 4.120 0.001 0.000 0.309 12 V C -0.589 175.529 176.094 0.040 0.000 1.130 12 V CA -0.585 61.726 62.300 0.019 0.000 0.964 12 V CB 2.526 34.337 31.823 -0.020 0.000 1.029 12 V HN 0.857 nan 8.190 nan 0.000 0.427 13 Q N 5.118 124.935 119.800 0.028 0.000 2.354 13 Q HA 0.364 4.705 4.340 0.001 0.000 0.244 13 Q C -2.417 173.598 176.000 0.026 0.000 0.969 13 Q CA -1.497 54.325 55.803 0.032 0.000 0.885 13 Q CB 0.855 29.605 28.738 0.019 0.000 1.241 13 Q HN 0.541 nan 8.270 nan 0.000 0.461 14 P HA -0.022 nan 4.420 nan 0.000 0.268 14 P C 0.406 177.715 177.300 0.016 0.000 1.205 14 P CA 0.844 63.962 63.100 0.030 0.000 0.771 14 P CB 0.550 32.269 31.700 0.031 0.000 0.858 15 G N 1.462 110.270 108.800 0.013 0.000 2.241 15 G HA2 -0.177 3.784 3.960 0.001 0.000 0.244 15 G HA3 -0.177 3.784 3.960 0.001 0.000 0.244 15 G C 0.664 175.557 174.900 -0.012 0.000 0.998 15 G CA -0.068 45.033 45.100 0.001 0.000 0.621 15 G HN 0.890 nan 8.290 nan 0.000 0.519 16 G N -0.290 108.502 108.800 -0.014 0.000 2.653 16 G HA2 0.549 4.510 3.960 0.001 0.000 0.265 16 G HA3 0.549 4.510 3.960 0.001 0.000 0.265 16 G C -0.004 174.863 174.900 -0.056 0.000 1.237 16 G CA 0.850 45.932 45.100 -0.030 0.000 0.946 16 G HN 0.900 nan 8.290 nan 0.000 0.522 17 S N -1.301 114.354 115.700 -0.075 0.000 2.566 17 S HA 0.743 5.213 4.470 0.001 0.000 0.298 17 S C -0.789 173.731 174.600 -0.133 0.000 1.083 17 S CA -0.454 57.678 58.200 -0.114 0.000 0.978 17 S CB 1.533 64.670 63.200 -0.105 0.000 1.073 17 S HN 0.478 nan 8.310 nan 0.000 0.491 18 L N 1.667 122.776 121.223 -0.190 0.000 2.465 18 L HA 0.652 4.993 4.340 0.001 0.000 0.257 18 L C -1.273 175.457 176.870 -0.234 0.000 0.988 18 L CA -0.744 53.979 54.840 -0.195 0.000 0.827 18 L CB 2.355 44.284 42.059 -0.218 0.000 1.397 18 L HN 0.700 nan 8.230 nan 0.000 0.410 19 R N 3.118 123.510 120.500 -0.181 0.000 2.473 19 R HA 0.614 4.955 4.340 0.001 0.000 0.303 19 R C -1.958 174.288 176.300 -0.090 0.000 1.002 19 R CA -0.441 55.564 56.100 -0.158 0.000 0.884 19 R CB 0.979 31.203 30.300 -0.127 0.000 1.173 19 R HN 0.519 nan 8.270 nan 0.000 0.464 20 L N 3.064 124.206 121.223 -0.135 0.000 2.375 20 L HA 0.531 4.872 4.340 0.001 0.000 0.271 20 L C 0.122 177.090 176.870 0.164 0.000 1.107 20 L CA -0.744 54.073 54.840 -0.037 0.000 0.806 20 L CB 1.706 43.671 42.059 -0.157 0.000 1.146 20 L HN 0.825 nan 8.230 nan 0.000 0.447 21 S N 0.725 116.554 115.700 0.216 0.000 2.513 21 S HA 0.531 5.002 4.470 0.001 0.000 0.299 21 S C -0.887 173.818 174.600 0.176 0.000 1.087 21 S CA -0.824 57.493 58.200 0.195 0.000 1.012 21 S CB 1.842 65.143 63.200 0.167 0.000 1.044 21 S HN 0.703 nan 8.310 nan 0.000 0.485 22 c N 3.485 122.128 118.600 0.072 0.000 2.356 22 c HA 0.809 5.380 4.570 0.001 0.000 0.324 22 c C 0.284 174.304 174.090 -0.116 0.000 1.167 22 c CA -0.165 56.164 56.329 0.000 0.000 1.420 22 c CB -0.761 41.678 42.510 -0.118 0.000 2.036 22 c HN 1.129 nan 8.230 nan 0.000 0.435 23 A N 5.066 127.830 122.820 -0.093 0.000 2.260 23 A HA 0.737 5.058 4.320 0.001 0.000 0.312 23 A C 0.428 177.964 177.584 -0.081 0.000 1.321 23 A CA 0.053 52.003 52.037 -0.144 0.000 0.928 23 A CB 0.353 19.291 19.000 -0.104 0.000 1.158 23 A HN 1.568 nan 8.150 nan 0.000 0.542 24 A N 2.752 125.497 122.820 -0.126 0.000 2.340 24 A HA 0.750 5.071 4.320 0.001 0.000 0.268 24 A C 0.527 178.059 177.584 -0.086 0.000 1.100 24 A CA 0.315 52.359 52.037 0.012 0.000 0.803 24 A CB 0.235 19.301 19.000 0.111 0.000 1.043 24 A HN 2.105 nan 8.150 nan 0.000 0.488 25 S N 0.081 115.796 115.700 0.025 0.000 2.547 25 S HA 0.662 5.133 4.470 0.001 0.000 0.270 25 S C 0.282 174.962 174.600 0.134 0.000 1.150 25 S CA 0.298 58.500 58.200 0.003 0.000 0.850 25 S CB 1.061 64.270 63.200 0.016 0.000 1.118 25 S HN 2.643 nan 8.310 nan 0.000 0.461 26 G N 0.418 109.271 108.800 0.089 0.000 2.176 26 G HA2 -0.093 3.868 3.960 0.001 0.000 0.253 26 G HA3 -0.093 3.868 3.960 0.001 0.000 0.253 26 G C -0.243 174.805 174.900 0.247 0.000 0.979 26 G CA 1.016 46.206 45.100 0.150 0.000 0.641 26 G HN 2.242 nan 8.290 nan 0.000 0.530 27 Y N -2.096 118.242 120.300 0.065 0.000 2.788 27 Y HA 0.666 5.217 4.550 0.001 0.000 0.335 27 Y C -1.209 174.784 175.900 0.156 0.000 1.287 27 Y CA -1.135 57.022 58.100 0.095 0.000 1.068 27 Y CB 0.429 38.945 38.460 0.093 0.000 1.340 27 Y HN 0.034 nan 8.280 nan 0.000 0.449 28 D N 1.462 121.965 120.400 0.171 0.000 2.411 28 D HA 0.146 4.786 4.640 0.001 0.000 0.225 28 D C 0.506 176.942 176.300 0.227 0.000 1.156 28 D CA -0.356 53.706 54.000 0.104 0.000 0.874 28 D CB 0.264 41.112 40.800 0.080 0.000 1.034 28 D HN 0.557 nan 8.370 nan 0.000 0.502 29 F N 2.813 122.625 119.950 -0.231 0.000 2.141 29 F HA -0.292 4.236 4.527 0.001 0.000 0.300 29 F C 2.201 178.128 175.800 0.211 0.000 1.079 29 F CA 2.209 60.154 58.000 -0.092 0.000 1.264 29 F CB -0.468 38.451 39.000 -0.136 0.000 1.011 29 F HN 0.448 nan 8.300 nan 0.000 0.487 30 T N -3.668 110.987 114.554 0.168 0.000 3.148 30 T HA -0.049 4.301 4.350 0.001 0.000 0.253 30 T C 1.568 176.262 174.700 -0.011 0.000 1.134 30 T CA 0.895 63.018 62.100 0.038 0.000 1.051 30 T CB -0.768 68.203 68.868 0.171 0.000 0.959 30 T HN 0.516 nan 8.240 nan 0.000 0.525 31 H N -0.336 118.717 119.070 -0.027 0.000 2.563 31 H HA 0.211 4.768 4.556 0.001 0.000 0.264 31 H C -0.591 174.342 175.328 -0.659 0.000 0.957 31 H CA 0.342 56.178 56.048 -0.353 0.000 1.173 31 H CB 0.370 29.856 29.762 -0.459 0.000 1.420 31 H HN 0.462 nan 8.280 nan 0.000 0.551 32 Y N -0.005 120.426 120.300 0.219 0.000 2.421 32 Y HA 0.392 4.943 4.550 0.002 0.000 0.339 32 Y C 0.749 176.728 175.900 0.131 0.000 0.996 32 Y CA -1.094 57.117 58.100 0.184 0.000 1.046 32 Y CB 1.236 39.789 38.460 0.155 0.000 1.226 32 Y HN -0.024 nan 8.280 nan 0.000 0.445 33 G N 1.947 110.978 108.800 0.385 0.000 2.559 33 G HA2 0.277 4.238 3.960 0.001 0.000 0.235 33 G HA3 0.277 4.238 3.960 0.001 0.000 0.235 33 G C -0.643 174.314 174.900 0.095 0.000 1.266 33 G CA -0.313 45.022 45.100 0.392 0.000 0.847 33 G HN 0.508 nan 8.290 nan 0.000 0.583 34 M N 1.804 121.397 119.600 -0.011 0.000 2.227 34 M HA 0.331 4.812 4.480 0.001 0.000 0.335 34 M C -0.297 175.770 176.300 -0.387 0.000 1.053 34 M CA -0.734 54.416 55.300 -0.250 0.000 0.973 34 M CB 1.083 33.535 32.600 -0.246 0.000 1.623 34 M HN 0.537 nan 8.290 nan 0.000 0.434 35 N N 3.134 121.503 118.700 -0.551 0.000 2.472 35 N HA 0.465 5.206 4.740 0.001 0.000 0.289 35 N C -1.700 173.377 175.510 -0.722 0.000 1.156 35 N CA -0.244 52.496 53.050 -0.516 0.000 0.940 35 N CB 1.318 39.525 38.487 -0.468 0.000 1.200 35 N HN 0.628 nan 8.380 nan 0.000 0.511 36 W N 0.370 121.376 121.300 -0.489 0.000 2.739 36 W HA 0.537 5.197 4.660 0.001 0.000 0.331 36 W C -0.808 175.556 176.519 -0.259 0.000 1.049 36 W CA -0.588 56.578 57.345 -0.298 0.000 1.234 36 W CB 1.553 30.886 29.460 -0.213 0.000 1.404 36 W HN -0.026 nan 8.180 nan 0.000 0.477 37 V N 4.079 124.093 119.914 0.166 0.000 2.760 37 V HA 0.580 4.701 4.120 0.001 0.000 0.309 37 V C -0.370 175.869 176.094 0.241 0.000 1.077 37 V CA -1.227 61.172 62.300 0.165 0.000 0.910 37 V CB 1.977 33.877 31.823 0.129 0.000 1.008 37 V HN 0.595 nan 8.190 nan 0.000 0.424 38 R N 3.379 123.924 120.500 0.076 0.000 2.854 38 R HA 0.838 5.179 4.340 0.001 0.000 0.271 38 R C -1.085 175.224 176.300 0.015 0.000 0.996 38 R CA -0.916 55.084 56.100 -0.167 0.000 0.961 38 R CB 2.417 32.296 30.300 -0.700 0.000 1.182 38 R HN 0.633 nan 8.270 nan 0.000 0.479 39 Q N 1.769 121.554 119.800 -0.024 0.000 2.337 39 Q HA 0.423 4.764 4.340 0.001 0.000 0.260 39 Q C -1.292 174.721 176.000 0.022 0.000 0.982 39 Q CA -0.501 55.347 55.803 0.075 0.000 0.734 39 Q CB 2.109 30.963 28.738 0.193 0.000 1.272 39 Q HN 0.858 nan 8.270 nan 0.000 0.461 40 A N 4.663 127.508 122.820 0.042 0.000 2.483 40 A HA 0.410 4.731 4.320 0.001 0.000 0.238 40 A C -2.256 175.366 177.584 0.063 0.000 1.070 40 A CA -0.930 51.140 52.037 0.055 0.000 0.770 40 A CB -0.243 18.804 19.000 0.078 0.000 1.008 40 A HN 0.564 nan 8.150 nan 0.000 0.497 41 P HA 0.171 nan 4.420 nan 0.000 0.260 41 P C 0.957 178.296 177.300 0.066 0.000 1.185 41 P CA 1.987 65.125 63.100 0.063 0.000 0.763 41 P CB 0.270 32.012 31.700 0.069 0.000 0.776 42 G N 1.547 110.383 108.800 0.060 0.000 2.166 42 G HA2 -0.242 3.719 3.960 0.001 0.000 0.260 42 G HA3 -0.242 3.719 3.960 0.001 0.000 0.260 42 G C 0.320 175.257 174.900 0.061 0.000 0.986 42 G CA 0.246 45.381 45.100 0.058 0.000 0.683 42 G HN 0.472 nan 8.290 nan 0.000 0.527 43 K N -0.246 120.195 120.400 0.068 0.000 2.296 43 K HA 0.768 5.088 4.320 0.001 0.000 0.243 43 K C 1.148 177.797 176.600 0.081 0.000 1.082 43 K CA -0.081 56.250 56.287 0.073 0.000 0.929 43 K CB -0.127 32.420 32.500 0.078 0.000 1.353 43 K HN 0.347 nan 8.250 nan 0.000 0.536 44 G N 0.070 108.924 108.800 0.090 0.000 2.535 44 G HA2 0.493 4.454 3.960 0.001 0.000 0.282 44 G HA3 0.493 4.454 3.960 0.001 0.000 0.282 44 G C -0.496 174.484 174.900 0.134 0.000 1.350 44 G CA -0.648 44.515 45.100 0.105 0.000 1.039 44 G HN 0.231 nan 8.290 nan 0.000 0.509 45 L N -0.363 120.957 121.223 0.160 0.000 2.325 45 L HA 0.529 4.869 4.340 0.001 0.000 0.279 45 L C 0.099 177.108 176.870 0.231 0.000 1.054 45 L CA -0.413 54.555 54.840 0.212 0.000 0.804 45 L CB 1.675 43.887 42.059 0.254 0.000 1.200 45 L HN 0.626 nan 8.230 nan 0.000 0.436 46 E N 1.855 122.204 120.200 0.248 0.000 2.260 46 E HA 0.172 4.522 4.350 0.001 0.000 0.266 46 E C -1.782 175.015 176.600 0.328 0.000 0.887 46 E CA -0.749 55.824 56.400 0.289 0.000 0.777 46 E CB 1.303 31.163 29.700 0.268 0.000 1.205 46 E HN 0.486 nan 8.360 nan 0.000 0.414 47 W N 6.038 127.443 121.300 0.175 0.000 2.345 47 W HA 0.242 4.902 4.660 0.001 0.000 0.308 47 W C -0.015 176.603 176.519 0.165 0.000 1.273 47 W CA -0.274 57.150 57.345 0.131 0.000 1.243 47 W CB 1.137 30.703 29.460 0.176 0.000 1.260 47 W HN 0.468 nan 8.180 nan 0.000 0.509 48 V N 5.922 125.671 119.914 -0.274 0.000 2.500 48 V HA 0.347 4.468 4.120 0.001 0.000 0.243 48 V C 1.265 177.119 176.094 -0.400 0.000 1.039 48 V CA 1.516 63.516 62.300 -0.499 0.000 1.053 48 V CB -0.931 30.644 31.823 -0.414 0.000 0.695 48 V HN 0.881 nan 8.190 nan 0.000 0.463 49 G N -1.179 107.001 108.800 -1.033 0.000 2.352 49 G HA2 0.245 4.206 3.960 0.001 0.000 0.283 49 G HA3 0.245 4.206 3.960 0.001 0.000 0.283 49 G C -2.056 172.370 174.900 -0.790 0.000 1.308 49 G CA -0.234 44.149 45.100 -1.196 0.000 0.892 49 G HN 0.499 nan 8.290 nan 0.000 0.504 50 W N -0.657 120.314 121.300 -0.549 0.000 3.075 50 W HA 0.816 5.476 4.660 0.001 0.000 0.334 50 W C -2.107 174.206 176.519 -0.343 0.000 1.243 50 W CA -1.543 55.539 57.345 -0.439 0.000 1.170 50 W CB 1.062 30.473 29.460 -0.082 0.000 1.452 50 W HN 0.900 nan 8.180 nan 0.000 0.572 51 I N 3.370 123.670 120.570 -0.451 0.000 2.533 51 I HA 0.253 4.423 4.170 0.001 0.000 0.290 51 I C -0.677 175.194 176.117 -0.410 0.000 1.056 51 I CA -0.720 60.227 61.300 -0.587 0.000 1.057 51 I CB 1.830 39.664 38.000 -0.277 0.000 1.240 51 I HN 0.461 nan 8.210 nan 0.000 0.423 52 N N 4.897 123.220 118.700 -0.629 0.000 2.416 52 N HA 0.024 4.765 4.740 0.001 0.000 0.265 52 N C 0.854 176.323 175.510 -0.068 0.000 1.195 52 N CA 0.339 53.297 53.050 -0.153 0.000 0.943 52 N CB 1.110 39.498 38.487 -0.165 0.000 1.115 52 N HN 0.747 nan 8.380 nan 0.000 0.481 53 T N 1.266 115.792 114.554 -0.046 0.000 3.160 53 T HA -0.079 4.272 4.350 0.001 0.000 0.257 53 T C 1.362 176.040 174.700 -0.036 0.000 1.147 53 T CA 0.535 62.528 62.100 -0.178 0.000 1.064 53 T CB -0.305 68.232 68.868 -0.551 0.000 0.949 53 T HN 0.556 nan 8.240 nan 0.000 0.526 54 Y N 2.304 122.541 120.300 -0.104 0.000 2.389 54 Y HA 0.144 4.694 4.550 0.001 0.000 0.292 54 Y C 2.585 178.454 175.900 -0.052 0.000 1.117 54 Y CA 1.222 59.268 58.100 -0.090 0.000 1.195 54 Y CB 0.190 38.585 38.460 -0.108 0.000 1.076 54 Y HN 0.382 nan 8.280 nan 0.000 0.548 55 T N -4.361 110.199 114.554 0.011 0.000 3.001 55 T HA 0.345 4.696 4.350 0.001 0.000 0.251 55 T C 1.660 176.327 174.700 -0.054 0.000 1.040 55 T CA 0.600 62.667 62.100 -0.055 0.000 0.985 55 T CB 0.104 68.974 68.868 0.002 0.000 1.011 55 T HN 0.489 nan 8.240 nan 0.000 0.509 56 G N 1.467 110.237 108.800 -0.049 0.000 2.199 56 G HA2 -0.236 3.725 3.960 0.001 0.000 0.254 56 G HA3 -0.236 3.725 3.960 0.001 0.000 0.254 56 G C -0.222 174.633 174.900 -0.075 0.000 0.982 56 G CA 0.081 45.158 45.100 -0.038 0.000 0.632 56 G HN 0.674 nan 8.290 nan 0.000 0.529 57 E N 2.267 122.391 120.200 -0.127 0.000 2.299 57 E HA 0.411 4.762 4.350 0.001 0.000 0.272 57 E C -2.142 174.250 176.600 -0.346 0.000 1.043 57 E CA -1.239 55.057 56.400 -0.174 0.000 0.895 57 E CB 1.206 30.816 29.700 -0.151 0.000 1.011 57 E HN 0.326 nan 8.360 nan 0.000 0.432 58 P HA 0.237 nan 4.420 nan 0.000 0.287 58 P C -0.858 176.139 177.300 -0.505 0.000 1.270 58 P CA -0.721 62.147 63.100 -0.386 0.000 0.844 58 P CB 1.535 33.128 31.700 -0.179 0.000 1.068 59 T N 1.825 115.998 114.554 -0.634 0.000 2.937 59 T HA 0.461 4.812 4.350 0.001 0.000 0.297 59 T C -1.109 173.404 174.700 -0.311 0.000 0.991 59 T CA -0.125 61.775 62.100 -0.333 0.000 0.990 59 T CB 0.195 69.005 68.868 -0.097 0.000 0.991 59 T HN 0.139 nan 8.240 nan 0.000 0.440 60 Y N 1.216 121.554 120.300 0.064 0.000 2.387 60 Y HA 0.661 5.212 4.550 0.001 0.000 0.336 60 Y C 0.642 176.613 175.900 0.119 0.000 1.067 60 Y CA -1.263 56.852 58.100 0.025 0.000 1.114 60 Y CB 1.125 39.533 38.460 -0.086 0.000 1.208 60 Y HN 0.755 nan 8.280 nan 0.000 0.458 61 A N 1.695 124.707 122.820 0.320 0.000 2.477 61 A HA 0.460 4.780 4.320 0.001 0.000 0.246 61 A C 1.458 179.210 177.584 0.280 0.000 1.078 61 A CA 0.183 52.464 52.037 0.406 0.000 0.770 61 A CB -0.143 19.184 19.000 0.545 0.000 1.011 61 A HN 1.121 nan 8.150 nan 0.000 0.494 62 A N 2.356 125.281 122.820 0.176 0.000 1.923 62 A HA -0.301 4.019 4.320 0.001 0.000 0.222 62 A C 1.544 179.064 177.584 -0.107 0.000 1.258 62 A CA 2.468 54.533 52.037 0.047 0.000 0.670 62 A CB -0.836 18.186 19.000 0.037 0.000 0.834 62 A HN 0.820 nan 8.150 nan 0.000 0.470 63 D N -1.494 118.747 120.400 -0.265 0.000 2.311 63 D HA -0.095 4.546 4.640 0.001 0.000 0.212 63 D C 1.087 176.889 176.300 -0.830 0.000 0.972 63 D CA 1.053 54.709 54.000 -0.574 0.000 0.887 63 D CB -0.287 40.038 40.800 -0.792 0.000 0.915 63 D HN 0.614 nan 8.370 nan 0.000 0.497 64 F N 0.068 119.855 119.950 -0.272 0.000 2.720 64 F HA 0.170 4.697 4.527 0.001 0.000 0.301 64 F C 2.091 177.614 175.800 -0.462 0.000 1.103 64 F CA -0.354 57.338 58.000 -0.514 0.000 1.291 64 F CB 0.183 38.821 39.000 -0.603 0.000 1.086 64 F HN -0.299 nan 8.300 nan 0.000 0.592 65 K N 1.144 121.391 120.400 -0.255 0.000 2.113 65 K HA -0.141 4.180 4.320 0.001 0.000 0.208 65 K C 2.252 178.616 176.600 -0.393 0.000 1.047 65 K CA 1.133 57.138 56.287 -0.471 0.000 0.928 65 K CB -0.238 32.126 32.500 -0.226 0.000 0.716 65 K HN 0.154 nan 8.250 nan 0.000 0.446 66 R N 0.159 120.518 120.500 -0.236 0.000 2.075 66 R HA -0.024 4.316 4.340 0.001 0.000 0.232 66 R C 1.883 178.120 176.300 -0.105 0.000 1.126 66 R CA 1.307 57.311 56.100 -0.159 0.000 0.963 66 R CB 0.125 30.354 30.300 -0.119 0.000 0.858 66 R HN 0.159 nan 8.270 nan 0.000 0.435 67 R N -1.839 118.651 120.500 -0.017 0.000 2.373 67 R HA 0.168 4.509 4.340 0.001 0.000 0.221 67 R C -0.381 176.104 176.300 0.308 0.000 0.893 67 R CA -0.133 56.057 56.100 0.149 0.000 1.049 67 R CB 0.606 31.060 30.300 0.257 0.000 1.119 67 R HN -0.068 nan 8.270 nan 0.000 0.535 68 F N 0.442 120.249 119.950 -0.240 0.000 2.507 68 F HA 0.446 4.974 4.527 0.001 0.000 0.327 68 F C 0.287 175.815 175.800 -0.452 0.000 1.068 68 F CA -1.053 56.772 58.000 -0.291 0.000 0.965 68 F CB 2.031 40.893 39.000 -0.230 0.000 1.192 68 F HN -0.314 nan 8.300 nan 0.000 0.476 69 T N 2.931 117.384 114.554 -0.169 0.000 2.991 69 T HA 0.522 4.873 4.350 0.001 0.000 0.303 69 T C -0.934 173.795 174.700 0.048 0.000 1.015 69 T CA -0.572 61.471 62.100 -0.096 0.000 1.007 69 T CB 0.687 69.513 68.868 -0.070 0.000 1.034 69 T HN 0.200 nan 8.240 nan 0.000 0.446 70 F N 2.242 122.338 119.950 0.243 0.000 2.399 70 F HA 0.704 5.232 4.527 0.001 0.000 0.334 70 F C 1.100 176.973 175.800 0.121 0.000 1.097 70 F CA -0.737 57.325 58.000 0.104 0.000 1.076 70 F CB 1.648 40.660 39.000 0.020 0.000 1.162 70 F HN 0.675 nan 8.300 nan 0.000 0.495 71 S N 3.387 119.319 115.700 0.386 0.000 2.656 71 S HA 0.886 5.356 4.470 0.001 0.000 0.273 71 S C -1.265 173.571 174.600 0.394 0.000 1.168 71 S CA -0.993 57.391 58.200 0.307 0.000 0.817 71 S CB 2.331 65.666 63.200 0.226 0.000 1.146 71 S HN 0.776 nan 8.310 nan 0.000 0.475 72 L N -1.573 119.865 121.223 0.358 0.000 2.600 72 L HA 0.839 5.180 4.340 0.001 0.000 0.257 72 L C -2.061 175.007 176.870 0.330 0.000 1.048 72 L CA -0.776 54.282 54.840 0.362 0.000 0.869 72 L CB 2.032 44.332 42.059 0.402 0.000 1.482 72 L HN 0.770 nan 8.230 nan 0.000 0.408 73 D N 0.586 121.128 120.400 0.236 0.000 2.363 73 D HA 0.196 4.836 4.640 0.001 0.000 0.258 73 D C 0.948 177.274 176.300 0.044 0.000 1.259 73 D CA 0.270 54.374 54.000 0.173 0.000 0.921 73 D CB 1.566 42.511 40.800 0.242 0.000 1.201 73 D HN 0.776 nan 8.370 nan 0.000 0.524 74 T N -0.354 114.281 114.554 0.136 0.000 2.778 74 T HA -0.240 4.111 4.350 0.001 0.000 0.269 74 T C 1.850 176.570 174.700 0.033 0.000 1.050 74 T CA 1.695 63.894 62.100 0.164 0.000 1.137 74 T CB -0.296 68.698 68.868 0.211 0.000 0.860 74 T HN 0.272 nan 8.240 nan 0.000 0.468 75 S N 1.701 117.415 115.700 0.022 0.000 2.469 75 S HA -0.037 4.434 4.470 0.001 0.000 0.238 75 S C 1.722 176.297 174.600 -0.042 0.000 0.998 75 S CA 0.479 58.679 58.200 0.001 0.000 0.957 75 S CB -0.394 62.814 63.200 0.013 0.000 0.764 75 S HN 0.688 nan 8.310 nan 0.000 0.514 76 K N 0.427 120.773 120.400 -0.090 0.000 2.374 76 K HA 0.302 4.623 4.320 0.001 0.000 0.202 76 K C -0.023 176.391 176.600 -0.309 0.000 1.040 76 K CA 0.333 56.535 56.287 -0.141 0.000 1.085 76 K CB 0.513 32.964 32.500 -0.083 0.000 0.873 76 K HN 0.265 nan 8.250 nan 0.000 0.539 77 S N 1.544 116.964 115.700 -0.465 0.000 3.631 77 S HA -0.113 4.358 4.470 0.001 0.000 0.366 77 S C -0.387 173.445 174.600 -1.280 0.000 0.993 77 S CA 0.918 58.536 58.200 -0.970 0.000 1.167 77 S CB -1.253 61.661 63.200 -0.477 0.000 0.909 77 S HN 0.368 nan 8.310 nan 0.000 0.478 78 T N 1.331 115.197 114.554 -1.147 0.000 2.881 78 T HA 0.693 5.044 4.350 0.001 0.000 0.290 78 T C -0.039 174.279 174.700 -0.636 0.000 1.000 78 T CA 0.088 61.709 62.100 -0.799 0.000 0.978 78 T CB 1.841 70.350 68.868 -0.598 0.000 0.997 78 T HN 0.544 nan 8.240 nan 0.000 0.443 79 A N 3.080 125.717 122.820 -0.305 0.000 2.312 79 A HA 0.844 5.165 4.320 0.001 0.000 0.326 79 A C -1.403 176.135 177.584 -0.078 0.000 1.172 79 A CA -0.557 51.510 52.037 0.051 0.000 0.821 79 A CB 0.516 19.680 19.000 0.274 0.000 1.166 79 A HN 0.826 nan 8.150 nan 0.000 0.493 80 Y N 0.454 120.968 120.300 0.356 0.000 2.524 80 Y HA 0.609 5.160 4.550 0.001 0.000 0.344 80 Y C -0.363 175.595 175.900 0.097 0.000 1.012 80 Y CA -0.986 57.249 58.100 0.224 0.000 1.068 80 Y CB 2.192 40.708 38.460 0.092 0.000 1.249 80 Y HN 0.571 nan 8.280 nan 0.000 0.468 81 L N 3.073 124.242 121.223 -0.089 0.000 2.372 81 L HA 0.526 4.867 4.340 0.001 0.000 0.274 81 L C -1.188 175.481 176.870 -0.335 0.000 0.988 81 L CA -0.849 53.731 54.840 -0.434 0.000 0.833 81 L CB 1.617 42.887 42.059 -1.315 0.000 1.236 81 L HN 0.693 nan 8.230 nan 0.000 0.410 82 Q N 5.660 125.303 119.800 -0.262 0.000 2.325 82 Q HA 0.696 5.037 4.340 0.001 0.000 0.262 82 Q C -1.465 174.258 176.000 -0.461 0.000 0.968 82 Q CA -0.266 55.364 55.803 -0.289 0.000 0.877 82 Q CB 1.278 29.913 28.738 -0.173 0.000 1.253 82 Q HN 0.699 nan 8.270 nan 0.000 0.448 83 M N 2.847 122.107 119.600 -0.567 0.000 2.243 83 M HA 0.610 5.091 4.480 0.001 0.000 0.324 83 M C -0.898 175.178 176.300 -0.373 0.000 1.031 83 M CA -0.858 53.984 55.300 -0.764 0.000 0.949 83 M CB 1.607 33.561 32.600 -1.076 0.000 1.615 83 M HN 0.355 nan 8.290 nan 0.000 0.430 84 N N 0.707 119.274 118.700 -0.222 0.000 2.328 84 N HA 0.402 5.143 4.740 0.001 0.000 0.299 84 N C -0.533 174.962 175.510 -0.025 0.000 1.179 84 N CA -0.477 52.510 53.050 -0.104 0.000 0.793 84 N CB 1.950 40.388 38.487 -0.081 0.000 1.366 84 N HN 0.828 nan 8.380 nan 0.000 0.493 85 S N -0.159 115.528 115.700 -0.022 0.000 3.631 85 S HA -0.176 4.295 4.470 0.001 0.000 0.366 85 S C 0.339 174.961 174.600 0.037 0.000 0.993 85 S CA 0.155 58.359 58.200 0.006 0.000 1.167 85 S CB -1.637 61.571 63.200 0.013 0.000 0.909 85 S HN 0.408 nan 8.310 nan 0.000 0.478 86 L N 0.722 121.958 121.223 0.021 0.000 2.483 86 L HA 0.243 4.583 4.340 0.001 0.000 0.275 86 L C 1.133 178.045 176.870 0.070 0.000 1.220 86 L CA 0.468 55.341 54.840 0.056 0.000 0.833 86 L CB 0.303 42.368 42.059 0.011 0.000 1.102 86 L HN 0.384 nan 8.230 nan 0.000 0.490 87 R N 1.194 121.757 120.500 0.104 0.000 2.930 87 R HA 0.537 4.878 4.340 0.001 0.000 0.257 87 R C 0.635 176.998 176.300 0.105 0.000 1.107 87 R CA -0.429 55.724 56.100 0.088 0.000 0.999 87 R CB 1.022 31.371 30.300 0.081 0.000 1.209 87 R HN 0.632 nan 8.270 nan 0.000 0.486 88 A N 1.178 124.053 122.820 0.091 0.000 1.940 88 A HA -0.183 4.138 4.320 0.001 0.000 0.219 88 A C 1.576 179.232 177.584 0.120 0.000 1.176 88 A CA 1.676 53.774 52.037 0.102 0.000 0.631 88 A CB -0.536 18.515 19.000 0.084 0.000 0.814 88 A HN 0.816 nan 8.150 nan 0.000 0.446 89 E N 0.143 120.411 120.200 0.114 0.000 2.478 89 E HA -0.138 4.213 4.350 0.001 0.000 0.198 89 E C -0.071 176.635 176.600 0.177 0.000 1.046 89 E CA 0.933 57.407 56.400 0.124 0.000 0.870 89 E CB -0.384 29.373 29.700 0.096 0.000 0.818 89 E HN 0.558 nan 8.360 nan 0.000 0.527 90 D N 1.447 121.978 120.400 0.218 0.000 2.339 90 D HA 0.016 4.657 4.640 0.001 0.000 0.217 90 D C -0.116 176.392 176.300 0.346 0.000 1.050 90 D CA 0.266 54.469 54.000 0.339 0.000 0.856 90 D CB 0.208 41.232 40.800 0.374 0.000 0.922 90 D HN 0.008 nan 8.370 nan 0.000 0.518 91 T N 1.539 116.233 114.554 0.234 0.000 2.817 91 T HA 0.425 4.775 4.350 0.001 0.000 0.295 91 T C 0.225 175.038 174.700 0.189 0.000 0.958 91 T CA 0.102 62.327 62.100 0.208 0.000 1.157 91 T CB 0.754 69.717 68.868 0.159 0.000 0.898 91 T HN 0.173 nan 8.240 nan 0.000 0.536 92 A N 3.289 126.235 122.820 0.210 0.000 2.456 92 A HA 0.587 4.908 4.320 0.001 0.000 0.294 92 A C -1.320 176.292 177.584 0.046 0.000 1.057 92 A CA -0.767 51.303 52.037 0.055 0.000 0.623 92 A CB 0.711 19.631 19.000 -0.133 0.000 1.338 92 A HN 0.543 nan 8.150 nan 0.000 0.464 93 V N 0.973 120.826 119.914 -0.101 0.000 2.407 93 V HA 0.457 4.577 4.120 0.001 0.000 0.278 93 V C -1.106 174.788 176.094 -0.334 0.000 1.037 93 V CA -0.013 62.193 62.300 -0.157 0.000 0.900 93 V CB 0.717 32.396 31.823 -0.240 0.000 0.983 93 V HN 0.653 nan 8.190 nan 0.000 0.459 94 Y N 4.366 124.556 120.300 -0.183 0.000 2.331 94 Y HA 0.594 5.145 4.550 0.001 0.000 0.338 94 Y C -0.346 175.520 175.900 -0.058 0.000 0.992 94 Y CA -0.366 57.722 58.100 -0.020 0.000 1.121 94 Y CB 1.356 39.869 38.460 0.088 0.000 1.184 94 Y HN 0.527 nan 8.280 nan 0.000 0.469 95 Y N 1.673 122.198 120.300 0.375 0.000 2.509 95 Y HA 0.577 5.128 4.550 0.001 0.000 0.341 95 Y C 0.126 176.085 175.900 0.098 0.000 1.038 95 Y CA -1.473 56.805 58.100 0.296 0.000 1.089 95 Y CB 1.337 40.053 38.460 0.427 0.000 1.241 95 Y HN 0.673 nan 8.280 nan 0.000 0.468 96 c N 0.381 118.961 118.600 -0.034 0.000 2.470 96 c HA 1.029 5.600 4.570 0.001 0.000 0.341 96 c C -0.243 173.585 174.090 -0.436 0.000 1.190 96 c CA -1.005 54.906 56.329 -0.696 0.000 1.904 96 c CB 0.576 42.412 42.510 -1.123 0.000 2.354 96 c HN 1.041 nan 8.230 nan 0.000 0.509 97 A N 2.036 124.476 122.820 -0.634 0.000 2.513 97 A HA 0.693 5.014 4.320 0.001 0.000 0.296 97 A C -0.746 176.539 177.584 -0.499 0.000 1.052 97 A CA -0.621 51.031 52.037 -0.642 0.000 0.714 97 A CB 0.786 18.999 19.000 -1.311 0.000 1.279 97 A HN 1.101 nan 8.150 nan 0.000 0.397 98 K N 2.271 122.477 120.400 -0.324 0.000 2.144 98 K HA 0.584 4.905 4.320 0.001 0.000 0.270 98 K C -0.936 175.580 176.600 -0.140 0.000 1.005 98 K CA -0.407 55.744 56.287 -0.226 0.000 0.932 98 K CB 0.910 33.279 32.500 -0.218 0.000 1.021 98 K HN 0.607 nan 8.250 nan 0.000 0.462 99 Y N 1.888 122.170 120.300 -0.030 0.000 2.426 99 Y HA 0.096 4.647 4.550 0.001 0.000 0.344 99 Y C -1.585 174.242 175.900 -0.121 0.000 1.256 99 Y CA -1.847 56.235 58.100 -0.030 0.000 1.451 99 Y CB 0.812 39.328 38.460 0.095 0.000 1.342 99 Y HN 0.614 nan 8.280 nan 0.000 0.600 100 P HA 0.042 nan 4.420 nan 0.000 0.283 100 P C -1.598 175.761 177.300 0.099 0.000 1.278 100 P CA -0.511 62.509 63.100 -0.134 0.000 0.834 100 P CB 0.769 32.255 31.700 -0.357 0.000 1.150 101 Y N 2.236 122.509 120.300 -0.046 0.000 2.531 101 Y HA 0.152 4.703 4.550 0.001 0.000 0.347 101 Y C 0.287 176.055 175.900 -0.220 0.000 1.024 101 Y CA -0.167 57.924 58.100 -0.015 0.000 1.306 101 Y CB -0.334 38.063 38.460 -0.104 0.000 1.149 101 Y HN 0.296 nan 8.280 nan 0.000 0.527 102 Y N 3.804 123.859 120.300 -0.408 0.000 2.282 102 Y HA 0.534 5.085 4.550 0.001 0.000 0.335 102 Y C -1.709 173.808 175.900 -0.639 0.000 1.335 102 Y CA -1.726 56.158 58.100 -0.360 0.000 1.529 102 Y CB 0.481 38.732 38.460 -0.347 0.000 1.429 102 Y HN 0.488 nan 8.280 nan 0.000 0.563 103 Y N 0.803 121.156 120.300 0.089 0.000 2.333 103 Y HA 0.474 5.025 4.550 0.001 0.000 0.324 103 Y C 0.878 176.894 175.900 0.194 0.000 1.033 103 Y CA -0.257 57.870 58.100 0.046 0.000 1.224 103 Y CB 1.761 40.265 38.460 0.073 0.000 1.120 103 Y HN 1.061 nan 8.280 nan 0.000 0.457 104 G N 1.844 110.830 108.800 0.309 0.000 4.236 104 G HA2 -0.371 3.590 3.960 0.001 0.000 0.222 104 G HA3 -0.371 3.590 3.960 0.001 0.000 0.222 104 G C 0.509 175.484 174.900 0.125 0.000 1.354 104 G CA 0.940 46.174 45.100 0.224 0.000 0.966 104 G HN 0.806 nan 8.290 nan 0.000 0.624 105 T N -0.383 114.201 114.554 0.051 0.000 2.926 105 T HA 0.665 5.016 4.350 0.001 0.000 0.289 105 T C -0.150 174.212 174.700 -0.563 0.000 1.054 105 T CA 0.745 62.674 62.100 -0.284 0.000 1.015 105 T CB 1.788 70.537 68.868 -0.199 0.000 1.167 105 T HN 0.716 nan 8.240 nan 0.000 0.526 106 S N 2.190 117.317 115.700 -0.955 0.000 2.480 106 S HA 0.509 4.979 4.470 0.001 0.000 0.286 106 S C -1.041 172.531 174.600 -1.712 0.000 1.180 106 S CA -0.698 56.732 58.200 -1.282 0.000 1.075 106 S CB 0.219 62.530 63.200 -1.482 0.000 0.996 106 S HN 0.670 nan 8.310 nan 0.000 0.487 107 H N 1.170 119.672 119.070 -0.946 0.000 2.823 107 H HA 0.148 4.705 4.556 0.001 0.000 0.332 107 H C -1.254 173.660 175.328 -0.689 0.000 0.980 107 H CA -0.634 54.996 56.048 -0.698 0.000 1.286 107 H CB 0.704 30.359 29.762 -0.177 0.000 1.541 107 H HN 0.727 nan 8.280 nan 0.000 0.521 108 W N 5.691 126.823 121.300 -0.280 0.000 2.081 108 W HA 0.184 4.844 4.660 0.001 0.000 0.433 108 W C -0.182 176.153 176.519 -0.306 0.000 0.876 108 W CA -0.812 56.280 57.345 -0.421 0.000 1.631 108 W CB -0.304 28.891 29.460 -0.441 0.000 1.757 108 W HN 0.457 nan 8.180 nan 0.000 0.298 109 Y N -0.541 119.684 120.300 -0.124 0.000 2.602 109 Y HA 0.763 5.314 4.550 0.001 0.000 0.342 109 Y C -1.009 174.663 175.900 -0.379 0.000 1.029 109 Y CA -3.580 54.248 58.100 -0.454 0.000 1.080 109 Y CB 0.630 38.967 38.460 -0.205 0.000 1.284 109 Y HN 0.055 nan 8.280 nan 0.000 0.485 110 F N 2.363 122.471 119.950 0.264 0.000 2.361 110 F HA 0.266 4.794 4.527 0.001 0.000 0.364 110 F C 0.813 176.717 175.800 0.172 0.000 1.120 110 F CA -0.744 57.219 58.000 -0.061 0.000 1.102 110 F CB 1.037 39.710 39.000 -0.545 0.000 1.183 110 F HN 0.752 nan 8.300 nan 0.000 0.476 111 D N 1.484 122.009 120.400 0.208 0.000 2.262 111 D HA -0.008 4.633 4.640 0.001 0.000 0.212 111 D C 0.132 176.591 176.300 0.266 0.000 0.964 111 D CA 0.751 54.952 54.000 0.335 0.000 0.875 111 D CB 0.320 41.331 40.800 0.352 0.000 0.996 111 D HN 0.236 nan 8.370 nan 0.000 0.497 112 V N 0.981 120.952 119.914 0.095 0.000 2.495 112 V HA 0.374 4.494 4.120 0.001 0.000 0.298 112 V C -1.104 175.061 176.094 0.118 0.000 1.031 112 V CA -0.914 61.464 62.300 0.130 0.000 0.871 112 V CB 1.520 33.327 31.823 -0.028 0.000 0.988 112 V HN 0.083 nan 8.190 nan 0.000 0.432 113 W N 1.895 123.183 121.300 -0.021 0.000 2.719 113 W HA 0.771 5.432 4.660 0.002 0.000 0.352 113 W C 0.717 177.244 176.519 0.013 0.000 1.085 113 W CA -0.445 56.883 57.345 -0.029 0.000 1.187 113 W CB 1.415 30.828 29.460 -0.079 0.000 1.417 113 W HN 0.768 nan 8.180 nan 0.000 0.557 114 G N 0.710 109.700 108.800 0.317 0.000 2.563 114 G HA2 0.240 4.201 3.960 0.001 0.000 0.283 114 G HA3 0.240 4.201 3.960 0.001 0.000 0.283 114 G C 0.529 175.627 174.900 0.329 0.000 1.309 114 G CA -0.383 44.860 45.100 0.239 0.000 1.022 114 G HN 0.496 nan 8.290 nan 0.000 0.501 115 Q N -0.311 119.633 119.800 0.240 0.000 2.451 115 Q HA 0.227 4.568 4.340 0.001 0.000 0.206 115 Q C 0.868 177.025 176.000 0.262 0.000 0.947 115 Q CA 0.923 56.866 55.803 0.233 0.000 0.937 115 Q CB -0.486 28.330 28.738 0.131 0.000 1.025 115 Q HN 1.784 nan 8.270 nan 0.000 0.511 116 G N 1.100 110.032 108.800 0.221 0.000 2.731 116 G HA2 -0.160 3.801 3.960 0.001 0.000 0.686 116 G HA3 -0.160 3.801 3.960 0.001 0.000 0.686 116 G C -0.499 174.379 174.900 -0.037 0.000 1.395 116 G CA -0.146 44.894 45.100 -0.100 0.000 0.870 116 G HN 0.595 nan 8.290 nan 0.000 0.591 117 T N 0.062 114.605 114.554 -0.017 0.000 2.886 117 T HA 0.671 5.022 4.350 0.001 0.000 0.292 117 T C 0.169 174.891 174.700 0.036 0.000 1.012 117 T CA -0.924 61.188 62.100 0.021 0.000 0.982 117 T CB 2.274 71.171 68.868 0.048 0.000 1.018 117 T HN 1.052 nan 8.240 nan 0.000 0.451 118 L N 3.178 124.413 121.223 0.020 0.000 2.319 118 L HA 0.525 4.866 4.340 0.001 0.000 0.280 118 L C -0.942 175.964 176.870 0.059 0.000 1.099 118 L CA -0.525 54.340 54.840 0.042 0.000 0.828 118 L CB 0.887 42.949 42.059 0.005 0.000 1.150 118 L HN 0.576 nan 8.230 nan 0.000 0.442 119 V N 4.036 124.027 119.914 0.128 0.000 2.357 119 V HA 0.295 4.416 4.120 0.001 0.000 0.284 119 V C 0.235 176.393 176.094 0.107 0.000 1.018 119 V CA -0.459 61.890 62.300 0.081 0.000 0.841 119 V CB 1.826 33.670 31.823 0.035 0.000 0.991 119 V HN 0.838 nan 8.190 nan 0.000 0.437 120 T N 4.511 119.103 114.554 0.063 0.000 2.791 120 T HA 0.586 4.936 4.350 0.001 0.000 0.288 120 T C -0.755 174.006 174.700 0.102 0.000 0.999 120 T CA -0.485 61.668 62.100 0.088 0.000 0.952 120 T CB 1.249 70.147 68.868 0.051 0.000 0.938 120 T HN 0.284 nan 8.240 nan 0.000 0.444 121 V N 4.963 124.951 119.914 0.123 0.000 2.348 121 V HA 0.714 4.835 4.120 0.001 0.000 0.270 121 V C 0.371 176.549 176.094 0.140 0.000 1.037 121 V CA -0.353 62.013 62.300 0.111 0.000 0.872 121 V CB 0.419 32.303 31.823 0.102 0.000 1.002 121 V HN 1.047 nan 8.190 nan 0.000 0.464 122 S N 3.004 118.792 115.700 0.146 0.000 2.565 122 S HA 0.338 4.809 4.470 0.001 0.000 0.274 122 S C 0.536 175.201 174.600 0.109 0.000 1.144 122 S CA 0.082 58.371 58.200 0.149 0.000 0.849 122 S CB 2.008 65.377 63.200 0.281 0.000 1.103 122 S HN 0.806 nan 8.310 nan 0.000 0.455 123 S N 1.754 117.483 115.700 0.047 0.000 2.575 123 S HA 0.489 4.960 4.470 0.001 0.000 0.215 123 S C 0.879 175.474 174.600 -0.008 0.000 0.966 123 S CA 0.183 58.396 58.200 0.023 0.000 0.911 123 S CB -0.141 63.060 63.200 0.002 0.000 0.780 123 S HN 1.158 nan 8.310 nan 0.000 0.514 124 A N 2.055 124.836 122.820 -0.065 0.000 2.425 124 A HA 0.596 4.917 4.320 0.001 0.000 0.242 124 A C 0.576 178.149 177.584 -0.018 0.000 1.077 124 A CA -0.434 51.481 52.037 -0.202 0.000 0.781 124 A CB 0.157 18.735 19.000 -0.703 0.000 1.020 124 A HN 0.408 nan 8.150 nan 0.000 0.494 125 S N 0.078 115.775 115.700 -0.006 0.000 2.672 125 S HA 0.470 4.941 4.470 0.001 0.000 0.276 125 S C 0.333 175.081 174.600 0.248 0.000 1.207 125 S CA -0.554 57.711 58.200 0.108 0.000 1.002 125 S CB 0.962 64.198 63.200 0.060 0.000 0.998 125 S HN 0.740 nan 8.310 nan 0.000 0.542 126 T N 2.094 116.788 114.554 0.233 0.000 2.919 126 T HA 0.324 4.675 4.350 0.001 0.000 0.302 126 T C -0.025 174.824 174.700 0.248 0.000 1.031 126 T CA 0.010 62.271 62.100 0.268 0.000 1.127 126 T CB 0.128 69.081 68.868 0.143 0.000 0.952 126 T HN 0.542 nan 8.240 nan 0.000 0.540 127 K N 1.620 122.221 120.400 0.335 0.000 2.581 127 K HA 0.520 4.841 4.320 0.001 0.000 0.249 127 K C 0.111 176.915 176.600 0.341 0.000 0.966 127 K CA -0.648 55.804 56.287 0.276 0.000 0.811 127 K CB 1.186 33.825 32.500 0.232 0.000 1.223 127 K HN 0.746 nan 8.250 nan 0.000 0.438 128 G N 3.731 112.687 108.800 0.260 0.000 2.606 128 G HA2 0.332 4.293 3.960 0.001 0.000 0.252 128 G HA3 0.332 4.293 3.960 0.001 0.000 0.252 128 G C -2.422 172.527 174.900 0.083 0.000 1.206 128 G CA -0.952 44.295 45.100 0.246 0.000 0.861 128 G HN 0.456 nan 8.290 nan 0.000 0.561 129 P HA 0.313 nan 4.420 nan 0.000 0.281 129 P C -0.672 176.542 177.300 -0.144 0.000 1.264 129 P CA -0.570 62.467 63.100 -0.105 0.000 0.824 129 P CB 1.764 33.286 31.700 -0.296 0.000 1.092 130 S N 0.487 116.051 115.700 -0.227 0.000 2.532 130 S HA 0.318 4.789 4.470 0.001 0.000 0.318 130 S C -0.206 173.895 174.600 -0.832 0.000 1.083 130 S CA -0.539 57.391 58.200 -0.451 0.000 1.131 130 S CB -0.125 62.834 63.200 -0.401 0.000 0.973 130 S HN 0.133 nan 8.310 nan 0.000 0.468 131 V N 5.883 125.441 119.914 -0.595 0.000 2.432 131 V HA 0.448 4.568 4.120 0.001 0.000 0.271 131 V C -0.338 175.476 176.094 -0.468 0.000 1.046 131 V CA -0.152 61.861 62.300 -0.478 0.000 0.945 131 V CB -0.088 31.590 31.823 -0.241 0.000 0.992 131 V HN 0.710 nan 8.190 nan 0.000 0.471 132 F N 5.356 125.320 119.950 0.023 0.000 2.556 132 F HA 0.625 5.153 4.527 0.001 0.000 0.327 132 F C -2.259 173.572 175.800 0.051 0.000 1.059 132 F CA -2.832 55.189 58.000 0.035 0.000 0.953 132 F CB 2.310 41.333 39.000 0.038 0.000 1.227 132 F HN 0.311 nan 8.300 nan 0.000 0.478 133 P HA 0.317 nan 4.420 nan 0.000 0.286 133 P C -0.805 176.603 177.300 0.179 0.000 1.261 133 P CA -0.328 62.892 63.100 0.201 0.000 0.821 133 P CB 1.302 33.102 31.700 0.167 0.000 1.013 134 L N 1.487 122.816 121.223 0.176 0.000 2.679 134 L HA 0.436 4.777 4.340 0.001 0.000 0.238 134 L C 0.541 177.480 176.870 0.115 0.000 1.330 134 L CA -0.777 54.144 54.840 0.134 0.000 0.935 134 L CB 0.303 42.446 42.059 0.139 0.000 1.243 134 L HN 0.403 nan 8.230 nan 0.000 0.484 135 A N 2.385 125.267 122.820 0.104 0.000 2.520 135 A HA 0.397 4.718 4.320 0.001 0.000 0.235 135 A C -1.823 175.796 177.584 0.058 0.000 1.065 135 A CA -0.523 51.568 52.037 0.090 0.000 0.764 135 A CB -0.308 18.743 19.000 0.084 0.000 1.002 135 A HN 0.327 nan 8.150 nan 0.000 0.502 136 P HA 0.440 nan 4.420 nan 0.000 0.318 136 P C -0.107 177.209 177.300 0.027 0.000 1.309 136 P CA 0.278 63.392 63.100 0.023 0.000 0.736 136 P CB 0.147 31.852 31.700 0.010 0.000 1.440 145 T N 0.405 114.948 114.554 -0.018 0.000 2.918 145 T HA 0.820 5.171 4.350 0.001 0.000 0.286 145 T C -0.200 174.479 174.700 -0.034 0.000 1.026 145 T CA 0.170 62.252 62.100 -0.031 0.000 1.031 145 T CB 2.156 70.998 68.868 -0.044 0.000 1.046 145 T HN 1.300 nan 8.240 nan 0.000 0.479 146 A N 0.806 123.595 122.820 -0.051 0.000 2.384 146 A HA 0.920 5.240 4.320 0.001 0.000 0.312 146 A C -0.488 177.042 177.584 -0.090 0.000 1.113 146 A CA -1.070 50.937 52.037 -0.052 0.000 0.779 146 A CB 1.166 20.145 19.000 -0.035 0.000 1.307 146 A HN 1.272 nan 8.150 nan 0.000 0.436 147 A N 0.821 123.598 122.820 -0.073 0.000 2.303 147 A HA 0.709 5.030 4.320 0.001 0.000 0.320 147 A C -0.532 177.000 177.584 -0.086 0.000 1.192 147 A CA -0.399 51.582 52.037 -0.093 0.000 0.821 147 A CB 0.191 19.168 19.000 -0.038 0.000 1.188 147 A HN 1.859 nan 8.150 nan 0.000 0.492 148 L N 0.426 121.556 121.223 -0.155 0.000 2.303 148 L HA 1.111 5.452 4.340 0.001 0.000 0.256 148 L C 0.116 176.937 176.870 -0.082 0.000 1.034 148 L CA -0.156 54.626 54.840 -0.097 0.000 0.832 148 L CB 1.690 43.672 42.059 -0.128 0.000 1.403 148 L HN 1.178 nan 8.230 nan 0.000 0.419 149 G N -1.311 107.575 108.800 0.144 0.000 2.427 149 G HA2 0.521 4.481 3.960 0.001 0.000 0.306 149 G HA3 0.521 4.481 3.960 0.001 0.000 0.306 149 G C -1.994 173.200 174.900 0.490 0.000 1.280 149 G CA -0.331 45.029 45.100 0.434 0.000 0.837 149 G HN 0.824 nan 8.290 nan 0.000 0.482 150 c N -0.589 118.263 118.600 0.420 0.000 2.563 150 c HA 0.748 5.319 4.570 0.001 0.000 0.314 150 c C -0.373 173.808 174.090 0.151 0.000 1.199 150 c CA -0.499 55.945 56.329 0.192 0.000 1.564 150 c CB 0.826 43.327 42.510 -0.017 0.000 2.173 150 c HN 0.851 nan 8.230 nan 0.000 0.485 151 L N 3.999 125.297 121.223 0.126 0.000 2.313 151 L HA 0.619 4.960 4.340 0.001 0.000 0.273 151 L C -0.623 176.258 176.870 0.020 0.000 1.028 151 L CA 0.127 55.039 54.840 0.120 0.000 0.871 151 L CB 0.715 42.890 42.059 0.194 0.000 1.242 151 L HN 0.511 nan 8.230 nan 0.000 0.434 152 V N 4.846 124.761 119.914 0.002 0.000 2.415 152 V HA 0.303 4.424 4.120 0.001 0.000 0.267 152 V C 0.477 176.605 176.094 0.057 0.000 1.042 152 V CA -0.233 62.028 62.300 -0.065 0.000 1.000 152 V CB 0.188 31.951 31.823 -0.101 0.000 1.015 152 V HN 0.690 nan 8.190 nan 0.000 0.478 153 K N 2.755 123.139 120.400 -0.027 0.000 2.259 153 K HA 0.318 4.639 4.320 0.001 0.000 0.249 153 K C -0.623 176.047 176.600 0.117 0.000 0.942 153 K CA -0.728 55.608 56.287 0.082 0.000 0.816 153 K CB 1.241 33.803 32.500 0.104 0.000 1.155 153 K HN 0.733 nan 8.250 nan 0.000 0.428 154 D N 2.374 122.845 120.400 0.119 0.000 3.038 154 D HA -0.243 4.398 4.640 0.001 0.000 0.229 154 D C -1.034 175.350 176.300 0.141 0.000 1.182 154 D CA 1.265 55.313 54.000 0.081 0.000 0.852 154 D CB -1.118 39.728 40.800 0.076 0.000 0.932 154 D HN 0.444 nan 8.370 nan 0.000 0.406 155 Y N -1.116 119.219 120.300 0.058 0.000 2.576 155 Y HA 0.798 5.349 4.550 0.001 0.000 0.346 155 Y C -1.368 174.696 175.900 0.274 0.000 1.018 155 Y CA -1.761 56.365 58.100 0.043 0.000 1.050 155 Y CB 1.650 39.937 38.460 -0.288 0.000 1.280 155 Y HN -0.001 nan 8.280 nan 0.000 0.474 156 F N 3.655 123.801 119.950 0.327 0.000 2.635 156 F HA 0.701 5.229 4.527 0.001 0.000 0.314 156 F C -3.029 173.032 175.800 0.435 0.000 1.119 156 F CA -1.904 56.293 58.000 0.329 0.000 1.000 156 F CB 2.568 41.656 39.000 0.147 0.000 1.278 156 F HN 0.465 nan 8.300 nan 0.000 0.446 157 P HA 0.292 nan 4.420 nan 0.000 0.314 157 P C -1.077 176.181 177.300 -0.070 0.000 1.306 157 P CA -0.352 62.187 63.100 -0.936 0.000 0.782 157 P CB 1.327 32.390 31.700 -1.062 0.000 1.337 158 E N 0.112 120.194 120.200 -0.197 0.000 2.409 158 E HA 0.212 4.562 4.350 0.001 0.000 0.257 158 E C -1.846 174.747 176.600 -0.011 0.000 1.150 158 E CA -0.830 55.526 56.400 -0.074 0.000 0.942 158 E CB -0.349 29.177 29.700 -0.290 0.000 0.979 158 E HN 0.432 nan 8.360 nan 0.000 0.447 159 P HA 0.344 nan 4.420 nan 0.000 0.290 159 P C -1.094 176.247 177.300 0.069 0.000 1.307 159 P CA -0.701 62.423 63.100 0.040 0.000 0.948 159 P CB 1.542 33.235 31.700 -0.012 0.000 1.312 160 V N 0.573 120.452 119.914 -0.057 0.000 2.540 160 V HA 0.437 4.558 4.120 0.001 0.000 0.302 160 V C -0.220 175.799 176.094 -0.126 0.000 1.035 160 V CA -0.251 61.925 62.300 -0.207 0.000 0.873 160 V CB 2.011 33.404 31.823 -0.716 0.000 0.992 160 V HN 0.695 nan 8.190 nan 0.000 0.428 161 T N 3.982 118.472 114.554 -0.106 0.000 2.902 161 T HA 0.751 5.101 4.350 0.001 0.000 0.283 161 T C -0.661 173.971 174.700 -0.113 0.000 1.009 161 T CA -0.653 61.398 62.100 -0.081 0.000 1.051 161 T CB 1.743 70.575 68.868 -0.060 0.000 0.999 161 T HN 0.392 nan 8.240 nan 0.000 0.474 162 V N 2.596 122.453 119.914 -0.096 0.000 2.532 162 V HA 0.554 4.675 4.120 0.001 0.000 0.294 162 V C -0.045 175.965 176.094 -0.139 0.000 1.036 162 V CA -0.845 61.360 62.300 -0.159 0.000 0.876 162 V CB 1.482 33.213 31.823 -0.153 0.000 1.012 162 V HN 1.180 nan 8.190 nan 0.000 0.432 163 S N 3.053 118.638 115.700 -0.193 0.000 2.726 163 S HA 0.850 5.321 4.470 0.001 0.000 0.308 163 S C -1.442 173.019 174.600 -0.232 0.000 1.115 163 S CA -0.724 57.424 58.200 -0.087 0.000 0.965 163 S CB 2.012 65.199 63.200 -0.022 0.000 1.145 163 S HN 0.499 nan 8.310 nan 0.000 0.532 164 W N 0.499 121.811 121.300 0.020 0.000 2.656 164 W HA 0.510 5.171 4.660 0.001 0.000 0.327 164 W C -0.301 176.252 176.519 0.056 0.000 1.041 164 W CA -0.322 57.048 57.345 0.042 0.000 1.229 164 W CB 0.918 30.400 29.460 0.037 0.000 1.397 164 W HN 0.825 nan 8.180 nan 0.000 0.479 165 N N 1.769 120.645 118.700 0.294 0.000 2.716 165 N HA -0.241 4.500 4.740 0.001 0.000 0.250 165 N C 0.158 175.736 175.510 0.114 0.000 1.033 165 N CA 1.657 54.823 53.050 0.194 0.000 0.727 165 N CB -1.772 36.850 38.487 0.225 0.000 0.950 165 N HN 0.532 nan 8.380 nan 0.000 0.541 166 S N -3.092 112.649 115.700 0.069 0.000 3.533 166 S HA -0.127 4.344 4.470 0.001 0.000 0.347 166 S C 1.409 176.037 174.600 0.046 0.000 1.101 166 S CA 1.822 60.043 58.200 0.035 0.000 1.009 166 S CB -1.553 61.661 63.200 0.024 0.000 0.916 166 S HN 1.661 nan 8.310 nan 0.000 0.496 167 G N -0.769 108.076 108.800 0.075 0.000 2.218 167 G HA2 -0.033 3.927 3.960 0.001 0.000 0.216 167 G HA3 -0.033 3.927 3.960 0.001 0.000 0.216 167 G C 0.886 175.835 174.900 0.081 0.000 0.994 167 G CA 0.902 46.044 45.100 0.070 0.000 0.637 167 G HN 1.542 nan 8.290 nan 0.000 0.505 168 A N -0.031 122.846 122.820 0.095 0.000 1.841 168 A HA 0.428 4.749 4.320 0.001 0.000 0.214 168 A C 1.512 179.156 177.584 0.100 0.000 1.195 168 A CA 1.761 53.851 52.037 0.089 0.000 0.611 168 A CB -0.317 18.738 19.000 0.092 0.000 0.835 168 A HN 1.351 nan 8.150 nan 0.000 0.443 169 L N 1.694 123.008 121.223 0.151 0.000 2.536 169 L HA 0.217 4.557 4.340 0.001 0.000 0.282 169 L C 0.862 177.782 176.870 0.083 0.000 1.174 169 L CA 0.639 55.549 54.840 0.116 0.000 0.989 169 L CB -0.441 41.705 42.059 0.146 0.000 1.311 169 L HN 0.372 nan 8.230 nan 0.000 0.455 170 T N 0.837 115.412 114.554 0.035 0.000 3.065 170 T HA 0.060 4.411 4.350 0.001 0.000 0.234 170 T C 0.732 175.406 174.700 -0.043 0.000 1.017 170 T CA 0.689 62.799 62.100 0.017 0.000 1.292 170 T CB -0.149 68.727 68.868 0.014 0.000 1.005 170 T HN 0.718 nan 8.240 nan 0.000 0.423 171 S N 0.689 116.353 115.700 -0.060 0.000 2.558 171 S HA 0.371 4.842 4.470 0.001 0.000 0.287 171 S C 1.516 176.016 174.600 -0.167 0.000 1.321 171 S CA 0.031 58.169 58.200 -0.103 0.000 1.048 171 S CB 0.186 63.339 63.200 -0.079 0.000 0.844 171 S HN 1.115 nan 8.310 nan 0.000 0.512 172 G N 0.417 109.081 108.800 -0.227 0.000 2.199 172 G HA2 -0.237 3.724 3.960 0.001 0.000 0.254 172 G HA3 -0.237 3.724 3.960 0.001 0.000 0.254 172 G C 0.035 174.718 174.900 -0.361 0.000 0.982 172 G CA -0.036 44.892 45.100 -0.288 0.000 0.632 172 G HN 1.133 nan 8.290 nan 0.000 0.529 173 V N 1.523 121.249 119.914 -0.314 0.000 2.546 173 V HA 0.642 4.763 4.120 0.001 0.000 0.284 173 V C 0.140 176.109 176.094 -0.208 0.000 1.050 173 V CA -0.456 61.714 62.300 -0.216 0.000 0.981 173 V CB 1.549 33.355 31.823 -0.029 0.000 0.990 173 V HN 0.344 nan 8.190 nan 0.000 0.474 174 H N 1.693 120.748 119.070 -0.025 0.000 2.699 174 H HA 0.275 4.832 4.556 0.001 0.000 0.256 174 H C -0.270 174.977 175.328 -0.135 0.000 1.376 174 H CA -0.592 55.374 56.048 -0.138 0.000 1.549 174 H CB 1.149 30.790 29.762 -0.201 0.000 1.686 174 H HN 0.601 nan 8.280 nan 0.000 0.550 175 T N 3.591 118.189 114.554 0.073 0.000 2.752 175 T HA 0.192 4.543 4.350 0.001 0.000 0.295 175 T C 0.707 175.385 174.700 -0.035 0.000 0.923 175 T CA -0.068 62.098 62.100 0.111 0.000 1.112 175 T CB 0.005 68.942 68.868 0.115 0.000 0.884 175 T HN 0.129 nan 8.240 nan 0.000 0.525 176 F N 3.920 123.926 119.950 0.092 0.000 2.406 176 F HA 0.332 4.860 4.527 0.001 0.000 0.327 176 F C -1.585 174.249 175.800 0.056 0.000 1.153 176 F CA -2.347 55.689 58.000 0.059 0.000 1.218 176 F CB 0.090 39.125 39.000 0.059 0.000 1.215 176 F HN 0.346 nan 8.300 nan 0.000 0.570 177 P HA 0.149 nan 4.420 nan 0.000 0.267 177 P C -0.791 176.610 177.300 0.170 0.000 1.209 177 P CA -0.207 62.978 63.100 0.141 0.000 0.763 177 P CB 0.399 32.169 31.700 0.116 0.000 0.816 178 A N 3.521 126.420 122.820 0.133 0.000 2.475 178 A HA 0.398 4.719 4.320 0.001 0.000 0.239 178 A C 0.267 177.963 177.584 0.187 0.000 1.087 178 A CA 0.059 52.193 52.037 0.162 0.000 0.779 178 A CB -0.088 18.967 19.000 0.093 0.000 1.036 178 A HN 0.511 nan 8.150 nan 0.000 0.506 179 V N -0.118 119.932 119.914 0.228 0.000 2.789 179 V HA 0.632 4.753 4.120 0.001 0.000 0.311 179 V C -0.378 175.837 176.094 0.202 0.000 1.073 179 V CA -0.951 61.469 62.300 0.200 0.000 0.921 179 V CB 1.577 33.467 31.823 0.111 0.000 1.009 179 V HN 0.838 nan 8.190 nan 0.000 0.426 180 L N 4.305 125.596 121.223 0.113 0.000 2.315 180 L HA 0.414 4.755 4.340 0.001 0.000 0.283 180 L C 0.504 177.312 176.870 -0.104 0.000 1.089 180 L CA -0.055 54.687 54.840 -0.163 0.000 0.833 180 L CB 1.096 43.036 42.059 -0.199 0.000 1.170 180 L HN 0.860 nan 8.230 nan 0.000 0.442 181 Q N 1.604 121.325 119.800 -0.132 0.000 2.306 181 Q HA 0.078 4.419 4.340 0.001 0.000 0.241 181 Q C 1.223 177.169 176.000 -0.090 0.000 0.948 181 Q CA -0.062 55.696 55.803 -0.076 0.000 0.886 181 Q CB 1.024 29.727 28.738 -0.058 0.000 1.227 181 Q HN 0.749 nan 8.270 nan 0.000 0.457 182 S N -0.091 115.575 115.700 -0.057 0.000 2.520 182 S HA -0.176 4.295 4.470 0.001 0.000 0.249 182 S C 1.498 176.056 174.600 -0.069 0.000 0.983 182 S CA 1.330 59.497 58.200 -0.055 0.000 0.958 182 S CB -0.362 62.817 63.200 -0.035 0.000 0.750 182 S HN 0.666 nan 8.310 nan 0.000 0.527 183 S N -0.161 115.493 115.700 -0.077 0.000 2.558 183 S HA 0.450 4.921 4.470 0.001 0.000 0.217 183 S C 1.625 176.150 174.600 -0.125 0.000 0.975 183 S CA 0.381 58.533 58.200 -0.081 0.000 0.912 183 S CB -0.562 62.603 63.200 -0.057 0.000 0.776 183 S HN 1.507 nan 8.310 nan 0.000 0.526 184 G N 0.658 109.358 108.800 -0.166 0.000 2.157 184 G HA2 -0.200 3.761 3.960 0.001 0.000 0.248 184 G HA3 -0.200 3.761 3.960 0.001 0.000 0.248 184 G C -0.121 174.600 174.900 -0.297 0.000 0.979 184 G CA 0.327 45.283 45.100 -0.240 0.000 0.650 184 G HN 0.518 nan 8.290 nan 0.000 0.529 185 L N -0.773 120.306 121.223 -0.239 0.000 2.313 185 L HA 0.727 5.068 4.340 0.001 0.000 0.268 185 L C 0.375 177.042 176.870 -0.339 0.000 1.010 185 L CA -1.515 53.202 54.840 -0.205 0.000 0.814 185 L CB 1.104 43.114 42.059 -0.081 0.000 1.304 185 L HN 0.036 nan 8.230 nan 0.000 0.441 186 Y N -0.145 119.952 120.300 -0.338 0.000 2.403 186 Y HA 0.465 5.016 4.550 0.001 0.000 0.323 186 Y C 0.374 176.027 175.900 -0.412 0.000 1.226 186 Y CA -0.190 57.618 58.100 -0.487 0.000 1.235 186 Y CB 1.923 39.848 38.460 -0.891 0.000 1.248 186 Y HN 0.375 nan 8.280 nan 0.000 0.489 187 S N 1.972 117.708 115.700 0.059 0.000 2.566 187 S HA 0.748 5.219 4.470 0.001 0.000 0.273 187 S C -1.904 172.817 174.600 0.201 0.000 1.157 187 S CA -0.643 57.648 58.200 0.151 0.000 0.938 187 S CB 0.517 63.775 63.200 0.097 0.000 1.087 187 S HN 0.554 nan 8.310 nan 0.000 0.474 188 L N 1.190 122.556 121.223 0.238 0.000 2.479 188 L HA 0.946 5.287 4.340 0.001 0.000 0.255 188 L C -0.837 176.138 176.870 0.175 0.000 1.026 188 L CA -0.421 54.544 54.840 0.209 0.000 0.842 188 L CB 1.710 43.912 42.059 0.239 0.000 1.444 188 L HN 0.397 nan 8.230 nan 0.000 0.409 189 S N 0.360 116.179 115.700 0.199 0.000 2.513 189 S HA 0.745 5.216 4.470 0.001 0.000 0.299 189 S C -0.896 173.920 174.600 0.360 0.000 1.087 189 S CA -0.573 57.750 58.200 0.205 0.000 1.012 189 S CB 1.616 64.871 63.200 0.093 0.000 1.044 189 S HN 0.810 nan 8.310 nan 0.000 0.485 190 S N 2.543 118.442 115.700 0.332 0.000 2.530 190 S HA 0.648 5.119 4.470 0.001 0.000 0.322 190 S C -0.721 174.189 174.600 0.517 0.000 1.085 190 S CA -0.446 58.005 58.200 0.419 0.000 1.096 190 S CB 0.416 63.813 63.200 0.329 0.000 0.988 190 S HN 0.469 nan 8.310 nan 0.000 0.466 191 V N 5.173 125.351 119.914 0.440 0.000 2.769 191 V HA 0.814 4.935 4.120 0.001 0.000 0.312 191 V C -0.344 175.745 176.094 -0.008 0.000 1.058 191 V CA -0.399 62.054 62.300 0.256 0.000 0.952 191 V CB 2.028 34.038 31.823 0.311 0.000 1.019 191 V HN 0.686 nan 8.190 nan 0.000 0.445 192 V N 3.237 122.982 119.914 -0.282 0.000 3.087 192 V HA 0.761 4.882 4.120 0.001 0.000 0.306 192 V C -0.644 175.206 176.094 -0.407 0.000 1.187 192 V CA -0.181 61.820 62.300 -0.499 0.000 0.999 192 V CB 3.035 34.226 31.823 -1.054 0.000 1.049 192 V HN 1.034 nan 8.190 nan 0.000 0.431 193 T N 2.570 116.918 114.554 -0.344 0.000 2.812 193 T HA 0.797 5.148 4.350 0.001 0.000 0.282 193 T C -0.588 173.943 174.700 -0.281 0.000 0.990 193 T CA -0.415 61.528 62.100 -0.262 0.000 0.960 193 T CB 1.247 70.020 68.868 -0.157 0.000 0.948 193 T HN 1.324 nan 8.240 nan 0.000 0.438 194 V N -0.583 119.162 119.914 -0.282 0.000 3.113 194 V HA 0.876 4.997 4.120 0.001 0.000 0.316 194 V C -2.880 173.155 176.094 -0.098 0.000 1.125 194 V CA -3.338 58.828 62.300 -0.223 0.000 1.026 194 V CB 1.708 33.303 31.823 -0.379 0.000 1.080 194 V HN 0.729 nan 8.190 nan 0.000 0.444 195 P HA 0.172 nan 4.420 nan 0.000 0.271 195 P C 0.731 178.040 177.300 0.015 0.000 1.220 195 P CA 0.338 63.435 63.100 -0.005 0.000 0.768 195 P CB 1.399 33.107 31.700 0.014 0.000 0.848 196 S N 2.471 118.174 115.700 0.005 0.000 2.402 196 S HA -0.144 4.327 4.470 0.001 0.000 0.233 196 S C 1.642 176.260 174.600 0.030 0.000 1.030 196 S CA 1.998 60.206 58.200 0.015 0.000 1.003 196 S CB -0.607 62.597 63.200 0.006 0.000 0.813 196 S HN 0.711 nan 8.310 nan 0.000 0.477 197 S N -0.220 115.496 115.700 0.027 0.000 2.720 197 S HA 0.237 4.708 4.470 0.001 0.000 0.222 197 S C 1.270 175.893 174.600 0.039 0.000 0.958 197 S CA 0.114 58.330 58.200 0.027 0.000 0.943 197 S CB 0.154 63.365 63.200 0.018 0.000 0.779 197 S HN 0.228 nan 8.310 nan 0.000 0.526 198 S N 0.831 116.571 115.700 0.067 0.000 2.497 198 S HA 0.349 4.820 4.470 0.001 0.000 0.218 198 S C 1.578 176.244 174.600 0.111 0.000 1.023 198 S CA -0.273 57.985 58.200 0.097 0.000 0.913 198 S CB -0.248 63.065 63.200 0.188 0.000 0.800 198 S HN 0.469 nan 8.310 nan 0.000 0.505 199 L N 0.922 122.218 121.223 0.121 0.000 2.034 199 L HA -0.205 4.136 4.340 0.001 0.000 0.217 199 L C 2.500 179.408 176.870 0.064 0.000 1.077 199 L CA 1.840 56.752 54.840 0.120 0.000 0.769 199 L CB -1.062 41.046 42.059 0.081 0.000 0.890 199 L HN 0.442 nan 8.230 nan 0.000 0.435 200 G N -1.960 106.859 108.800 0.033 0.000 2.539 200 G HA2 -0.064 3.896 3.960 0.001 0.000 0.215 200 G HA3 -0.064 3.896 3.960 0.001 0.000 0.215 200 G C 1.463 176.354 174.900 -0.016 0.000 1.141 200 G CA 0.681 45.787 45.100 0.011 0.000 0.806 200 G HN 0.247 nan 8.290 nan 0.000 0.533 201 T N 0.559 115.100 114.554 -0.020 0.000 2.559 201 T HA -0.006 4.345 4.350 0.001 0.000 0.251 201 T C 1.155 175.790 174.700 -0.108 0.000 1.122 201 T CA 0.852 62.925 62.100 -0.045 0.000 1.231 201 T CB -0.228 68.625 68.868 -0.025 0.000 0.881 201 T HN 0.297 nan 8.240 nan 0.000 0.397 202 Q N 1.991 121.685 119.800 -0.176 0.000 2.352 202 Q HA 0.168 4.509 4.340 0.001 0.000 0.260 202 Q C -0.879 174.747 176.000 -0.623 0.000 0.976 202 Q CA 0.441 56.023 55.803 -0.369 0.000 0.881 202 Q CB 0.446 28.933 28.738 -0.417 0.000 1.235 202 Q HN 0.255 nan 8.270 nan 0.000 0.419 203 T N 4.838 119.102 114.554 -0.484 0.000 2.806 203 T HA 0.344 4.695 4.350 0.001 0.000 0.290 203 T C -0.971 173.471 174.700 -0.430 0.000 0.966 203 T CA 0.012 61.900 62.100 -0.353 0.000 1.060 203 T CB 0.129 68.916 68.868 -0.134 0.000 0.927 203 T HN 0.435 nan 8.240 nan 0.000 0.485 204 Y N 3.229 123.601 120.300 0.119 0.000 2.376 204 Y HA 0.497 5.048 4.550 0.001 0.000 0.326 204 Y C 0.092 176.163 175.900 0.285 0.000 0.970 204 Y CA -1.114 57.115 58.100 0.214 0.000 1.248 204 Y CB 0.940 39.507 38.460 0.178 0.000 1.117 204 Y HN 0.360 nan 8.280 nan 0.000 0.476 205 I N 4.031 124.845 120.570 0.407 0.000 2.418 205 I HA 0.264 4.434 4.170 0.001 0.000 0.287 205 I C -0.105 176.018 176.117 0.010 0.000 1.008 205 I CA -0.874 60.539 61.300 0.188 0.000 1.104 205 I CB 1.228 39.277 38.000 0.081 0.000 1.264 205 I HN 0.637 nan 8.210 nan 0.000 0.438 206 c N 3.618 121.986 118.600 -0.387 0.000 2.435 206 c HA 0.508 5.079 4.570 0.001 0.000 0.375 206 c C 0.209 174.012 174.090 -0.478 0.000 1.281 206 c CA -0.758 54.988 56.329 -0.971 0.000 1.963 206 c CB -0.760 40.825 42.510 -1.541 0.000 2.490 206 c HN 0.795 nan 8.230 nan 0.000 0.557 207 N N 2.245 120.702 118.700 -0.405 0.000 2.589 207 N HA 0.453 5.193 4.740 0.001 0.000 0.232 207 N C -0.706 174.663 175.510 -0.234 0.000 1.015 207 N CA -0.395 52.514 53.050 -0.234 0.000 0.931 207 N CB 1.228 39.629 38.487 -0.143 0.000 1.150 207 N HN 0.647 nan 8.380 nan 0.000 0.512 208 V N 2.080 121.861 119.914 -0.222 0.000 2.461 208 V HA 0.234 4.355 4.120 0.001 0.000 0.275 208 V C 0.250 176.256 176.094 -0.147 0.000 1.047 208 V CA -0.559 61.619 62.300 -0.203 0.000 0.955 208 V CB 0.821 32.512 31.823 -0.220 0.000 0.988 208 V HN 0.715 nan 8.190 nan 0.000 0.471 209 N N 2.468 121.091 118.700 -0.129 0.000 2.258 209 N HA 0.367 5.108 4.740 0.001 0.000 0.299 209 N C -1.475 174.011 175.510 -0.040 0.000 1.047 209 N CA -0.561 52.443 53.050 -0.077 0.000 0.814 209 N CB 1.748 40.196 38.487 -0.065 0.000 1.413 209 N HN 0.803 nan 8.380 nan 0.000 0.478 210 H N 2.563 121.543 119.070 -0.149 0.000 2.429 210 H HA 0.251 4.808 4.556 0.001 0.000 0.231 210 H C 0.364 175.639 175.328 -0.087 0.000 1.416 210 H CA -0.471 55.484 56.048 -0.154 0.000 1.443 210 H CB 0.455 30.108 29.762 -0.180 0.000 1.591 210 H HN 0.606 nan 8.280 nan 0.000 0.507 211 K N 1.224 121.533 120.400 -0.152 0.000 2.144 211 K HA -0.161 4.160 4.320 0.001 0.000 0.209 211 K C -1.085 175.364 176.600 -0.252 0.000 1.047 211 K CA 1.773 57.962 56.287 -0.163 0.000 0.927 211 K CB -1.367 31.068 32.500 -0.108 0.000 0.716 211 K HN 0.384 nan 8.250 nan 0.000 0.454 212 P HA -0.165 nan 4.420 nan 0.000 0.218 212 P C 0.815 177.937 177.300 -0.296 0.000 1.146 212 P CA 1.773 64.638 63.100 -0.392 0.000 0.813 212 P CB 0.042 31.434 31.700 -0.514 0.000 0.778 213 S N -3.717 111.774 115.700 -0.349 0.000 2.701 213 S HA 0.175 4.646 4.470 0.001 0.000 0.242 213 S C 0.435 175.005 174.600 -0.049 0.000 1.025 213 S CA -0.406 57.740 58.200 -0.090 0.000 1.016 213 S CB -1.203 62.052 63.200 0.092 0.000 0.977 213 S HN 0.035 nan 8.310 nan 0.000 0.546 214 N N 1.174 119.819 118.700 -0.091 0.000 2.716 214 N HA -0.128 4.613 4.740 0.001 0.000 0.250 214 N C -1.172 174.328 175.510 -0.016 0.000 1.033 214 N CA 0.950 53.970 53.050 -0.050 0.000 0.727 214 N CB -1.218 37.247 38.487 -0.036 0.000 0.950 214 N HN 0.399 nan 8.380 nan 0.000 0.541 215 T N 1.136 115.695 114.554 0.008 0.000 2.801 215 T HA 0.245 4.595 4.350 0.001 0.000 0.306 215 T C 0.096 174.795 174.700 -0.001 0.000 1.020 215 T CA -0.578 61.537 62.100 0.025 0.000 0.948 215 T CB 0.679 69.591 68.868 0.074 0.000 0.962 215 T HN 0.193 nan 8.240 nan 0.000 0.465 216 K N 2.416 122.802 120.400 -0.023 0.000 2.425 216 K HA 0.675 4.996 4.320 0.001 0.000 0.259 216 K C -1.078 175.490 176.600 -0.053 0.000 0.978 216 K CA -0.780 55.481 56.287 -0.044 0.000 0.883 216 K CB 1.215 33.690 32.500 -0.041 0.000 1.110 216 K HN 0.189 nan 8.250 nan 0.000 0.436 217 V N 2.445 122.312 119.914 -0.077 0.000 2.532 217 V HA 0.280 4.400 4.120 0.001 0.000 0.295 217 V C -0.636 175.401 176.094 -0.095 0.000 1.041 217 V CA -0.638 61.614 62.300 -0.081 0.000 0.926 217 V CB 1.702 33.462 31.823 -0.105 0.000 0.992 217 V HN 0.802 nan 8.190 nan 0.000 0.457 218 D N 2.933 123.290 120.400 -0.072 0.000 2.481 218 D HA 0.473 5.114 4.640 0.001 0.000 0.246 218 D C -0.613 175.656 176.300 -0.052 0.000 1.109 218 D CA -0.539 53.417 54.000 -0.072 0.000 0.845 218 D CB 1.931 42.704 40.800 -0.045 0.000 1.160 218 D HN 0.296 nan 8.370 nan 0.000 0.534 219 K N 1.621 121.980 120.400 -0.068 0.000 2.358 219 K HA 0.314 4.634 4.320 0.001 0.000 0.260 219 K C -0.708 175.914 176.600 0.036 0.000 0.956 219 K CA -0.773 55.504 56.287 -0.017 0.000 0.834 219 K CB 1.213 33.698 32.500 -0.025 0.000 1.102 219 K HN 0.040 nan 8.250 nan 0.000 0.431 220 K N 3.237 123.678 120.400 0.068 0.000 2.316 220 K HA 0.271 4.591 4.320 0.001 0.000 0.289 220 K C -1.049 175.639 176.600 0.147 0.000 1.070 220 K CA -0.513 55.838 56.287 0.107 0.000 0.928 220 K CB 0.527 33.072 32.500 0.075 0.000 1.039 220 K HN 0.329 nan 8.250 nan 0.000 0.480 221 V N 6.068 126.120 119.914 0.230 0.000 2.333 221 V HA 0.294 4.414 4.120 0.001 0.000 0.274 221 V C -0.237 175.997 176.094 0.232 0.000 1.028 221 V CA -0.582 61.869 62.300 0.252 0.000 0.851 221 V CB 0.528 32.574 31.823 0.371 0.000 1.000 221 V HN 0.894 nan 8.190 nan 0.000 0.456 222 E N 4.749 125.046 120.200 0.161 0.000 2.367 222 E HA 0.638 4.989 4.350 0.001 0.000 0.273 222 E C -3.111 173.551 176.600 0.103 0.000 0.903 222 E CA -2.442 54.038 56.400 0.133 0.000 0.764 222 E CB 2.104 31.859 29.700 0.092 0.000 1.252 222 E HN 0.317 nan 8.360 nan 0.000 0.446 223 P HA 0.017 nan 4.420 nan 0.000 0.269 223 P C -0.629 176.703 177.300 0.053 0.000 1.211 223 P CA 0.031 63.170 63.100 0.065 0.000 0.781 223 P CB 0.565 32.298 31.700 0.055 0.000 0.877 224 K N 0.000 120.426 120.400 0.043 0.000 2.780 224 K HA 0.000 4.321 4.320 0.001 0.000 0.191 224 K CA 0.000 56.308 56.287 0.035 0.000 0.838 224 K CB 0.000 32.520 32.500 0.034 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543