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 3d85_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGPE LVKPGASVKM ScKASGYTFT SNVMHWVKQK PGQGLEWIGY DATA SEQUENCE INPYNDGTKY NEKFKGKATL TSDKSSSTAY MELSSLTSED SAVYYcARNW DATA SEQUENCE DVAYWGQGTL VTVSAASTKG PSVFPLAPSS KXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL SSVVTVPSSS LGTQTYIcNV DATA SEQUENCE NHKPSNTKVD KKVEPKS 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 0.000 176.581 176.600 -0.032 0.000 1.382 1 E CA 0.000 56.402 56.400 0.003 0.000 0.976 1 E CB 0.000 29.712 29.700 0.020 0.000 0.812 2 V N 2.858 122.705 119.914 -0.111 0.000 2.637 2 V HA 0.203 4.347 4.120 0.039 0.000 0.296 2 V C 0.054 176.060 176.094 -0.146 0.000 1.046 2 V CA 0.382 62.520 62.300 -0.270 0.000 1.066 2 V CB 0.835 32.042 31.823 -1.026 0.000 0.968 2 V HN 0.611 nan 8.190 nan 0.000 0.483 3 Q N 4.196 123.957 119.800 -0.066 0.000 2.345 3 Q HA 0.622 4.985 4.340 0.039 0.000 0.275 3 Q C -1.489 174.525 176.000 0.023 0.000 1.063 3 Q CA -0.655 55.148 55.803 -0.001 0.000 0.819 3 Q CB 2.912 31.653 28.738 0.005 0.000 1.356 3 Q HN 0.600 nan 8.270 nan 0.000 0.418 4 L N 2.725 123.974 121.223 0.044 0.000 2.388 4 L HA 0.408 4.771 4.340 0.039 0.000 0.267 4 L C -0.905 175.985 176.870 0.034 0.000 0.995 4 L CA -0.339 54.523 54.840 0.036 0.000 0.864 4 L CB 1.564 43.648 42.059 0.041 0.000 1.216 4 L HN 0.508 nan 8.230 nan 0.000 0.430 5 Q N 3.332 123.137 119.800 0.009 0.000 2.340 5 Q HA 0.376 4.739 4.340 0.039 0.000 0.259 5 Q C -0.786 175.223 176.000 0.016 0.000 0.964 5 Q CA -0.371 55.443 55.803 0.017 0.000 0.900 5 Q CB 2.301 31.040 28.738 0.001 0.000 1.228 5 Q HN 0.511 nan 8.270 nan 0.000 0.449 6 Q N 0.733 120.560 119.800 0.045 0.000 2.221 6 Q HA 0.350 4.714 4.340 0.039 0.000 0.242 6 Q C -0.032 176.005 176.000 0.063 0.000 0.940 6 Q CA -0.550 55.294 55.803 0.068 0.000 0.896 6 Q CB 1.406 30.207 28.738 0.106 0.000 1.226 6 Q HN 0.686 nan 8.270 nan 0.000 0.463 7 S N -0.212 115.536 115.700 0.080 0.000 2.608 7 S HA 0.410 4.903 4.470 0.039 0.000 0.261 7 S C 0.520 175.150 174.600 0.050 0.000 1.314 7 S CA -0.587 57.649 58.200 0.061 0.000 0.992 7 S CB 0.621 63.866 63.200 0.074 0.000 0.935 7 S HN 0.708 nan 8.310 nan 0.000 0.564 8 G N 0.819 109.635 108.800 0.026 0.000 2.667 8 G HA2 0.450 4.433 3.960 0.039 0.000 0.250 8 G HA3 0.450 4.433 3.960 0.039 0.000 0.250 8 G C -2.402 172.499 174.900 0.001 0.000 1.212 8 G CA -1.321 43.782 45.100 0.004 0.000 0.874 8 G HN 0.666 nan 8.290 nan 0.000 0.561 9 P HA 0.177 nan 4.420 nan 0.000 0.270 9 P C -0.735 176.545 177.300 -0.033 0.000 1.223 9 P CA 0.186 63.270 63.100 -0.027 0.000 0.785 9 P CB 1.036 32.697 31.700 -0.065 0.000 0.923 10 E N 0.906 121.096 120.200 -0.018 0.000 2.275 10 E HA 0.330 4.703 4.350 0.039 0.000 0.270 10 E C -1.046 175.550 176.600 -0.006 0.000 0.882 10 E CA -0.932 55.460 56.400 -0.013 0.000 0.758 10 E CB 2.327 32.028 29.700 0.002 0.000 1.195 10 E HN 0.279 nan 8.360 nan 0.000 0.419 11 L N 2.911 124.133 121.223 -0.002 0.000 2.272 11 L HA 0.421 4.785 4.340 0.039 0.000 0.289 11 L C -1.265 175.636 176.870 0.052 0.000 1.032 11 L CA -0.543 54.316 54.840 0.031 0.000 0.810 11 L CB 1.320 43.410 42.059 0.052 0.000 1.205 11 L HN 0.265 nan 8.230 nan 0.000 0.422 12 V N 4.831 124.784 119.914 0.066 0.000 2.604 12 V HA 0.465 4.608 4.120 0.039 0.000 0.305 12 V C 0.014 176.151 176.094 0.071 0.000 1.043 12 V CA -1.061 61.272 62.300 0.054 0.000 0.888 12 V CB 1.807 33.653 31.823 0.037 0.000 0.995 12 V HN 0.662 nan 8.190 nan 0.000 0.429 13 K N 3.890 124.324 120.400 0.057 0.000 2.295 13 K HA 0.317 4.660 4.320 0.039 0.000 0.270 13 K C -2.502 174.126 176.600 0.046 0.000 1.011 13 K CA -1.385 54.936 56.287 0.056 0.000 0.953 13 K CB 0.605 33.130 32.500 0.042 0.000 0.956 13 K HN 0.385 nan 8.250 nan 0.000 0.477 14 P HA -0.054 nan 4.420 nan 0.000 0.265 14 P C 0.612 177.927 177.300 0.025 0.000 1.193 14 P CA 0.674 63.797 63.100 0.040 0.000 0.765 14 P CB 0.632 32.355 31.700 0.039 0.000 0.823 15 G N 1.250 110.062 108.800 0.019 0.000 2.268 15 G HA2 -0.208 3.775 3.960 0.039 0.000 0.240 15 G HA3 -0.208 3.775 3.960 0.039 0.000 0.240 15 G C 0.527 175.428 174.900 0.002 0.000 1.010 15 G CA 0.162 45.267 45.100 0.008 0.000 0.618 15 G HN 0.857 nan 8.290 nan 0.000 0.516 16 A N -0.152 122.672 122.820 0.005 0.000 2.249 16 A HA 0.855 5.199 4.320 0.039 0.000 0.281 16 A C 0.691 178.267 177.584 -0.013 0.000 1.127 16 A CA 1.030 53.065 52.037 -0.003 0.000 0.833 16 A CB 0.722 19.725 19.000 0.004 0.000 1.140 16 A HN 1.078 nan 8.150 nan 0.000 0.502 17 S N -2.259 113.427 115.700 -0.024 0.000 2.677 17 S HA 0.694 5.188 4.470 0.039 0.000 0.304 17 S C -1.009 173.563 174.600 -0.047 0.000 1.108 17 S CA -0.433 57.742 58.200 -0.042 0.000 0.944 17 S CB 1.703 64.872 63.200 -0.052 0.000 1.127 17 S HN 1.296 nan 8.310 nan 0.000 0.511 18 V N 1.334 121.205 119.914 -0.072 0.000 3.012 18 V HA 0.684 4.828 4.120 0.039 0.000 0.307 18 V C -1.668 174.364 176.094 -0.103 0.000 1.166 18 V CA -0.647 61.609 62.300 -0.073 0.000 0.974 18 V CB 2.074 33.857 31.823 -0.067 0.000 1.040 18 V HN 0.829 nan 8.190 nan 0.000 0.428 19 K N 6.783 127.137 120.400 -0.076 0.000 2.426 19 K HA 0.737 5.080 4.320 0.039 0.000 0.254 19 K C -0.739 175.853 176.600 -0.014 0.000 0.936 19 K CA -0.736 55.506 56.287 -0.074 0.000 0.801 19 K CB 1.677 34.135 32.500 -0.069 0.000 1.139 19 K HN 0.876 nan 8.250 nan 0.000 0.424 20 M N 0.913 120.497 119.600 -0.026 0.000 2.664 20 M HA 0.570 5.073 4.480 0.039 0.000 0.314 20 M C -0.822 175.587 176.300 0.182 0.000 1.200 20 M CA -0.608 54.729 55.300 0.063 0.000 0.916 20 M CB 2.018 34.634 32.600 0.028 0.000 1.717 20 M HN 0.527 nan 8.290 nan 0.000 0.470 21 S N 0.639 116.464 115.700 0.209 0.000 2.634 21 S HA 0.765 5.258 4.470 0.039 0.000 0.296 21 S C -1.146 173.540 174.600 0.142 0.000 1.104 21 S CA -0.771 57.483 58.200 0.090 0.000 0.920 21 S CB 1.894 65.059 63.200 -0.058 0.000 1.111 21 S HN 1.045 nan 8.310 nan 0.000 0.493 22 c N 2.477 121.088 118.600 0.018 0.000 2.789 22 c HA 0.590 5.183 4.570 0.039 0.000 0.324 22 c C -0.476 173.543 174.090 -0.119 0.000 1.042 22 c CA -0.537 55.771 56.329 -0.035 0.000 1.396 22 c CB -0.556 41.865 42.510 -0.149 0.000 1.870 22 c HN 1.051 nan 8.230 nan 0.000 0.470 23 K N 4.268 124.597 120.400 -0.119 0.000 2.276 23 K HA 0.664 5.007 4.320 0.039 0.000 0.285 23 K C 0.045 176.569 176.600 -0.128 0.000 1.062 23 K CA 0.026 56.212 56.287 -0.168 0.000 0.918 23 K CB 0.947 33.369 32.500 -0.130 0.000 1.055 23 K HN 0.833 nan 8.250 nan 0.000 0.477 24 A N 3.172 125.874 122.820 -0.196 0.000 2.312 24 A HA 0.608 4.952 4.320 0.039 0.000 0.326 24 A C -0.934 176.545 177.584 -0.176 0.000 1.172 24 A CA -0.541 51.443 52.037 -0.088 0.000 0.821 24 A CB 1.113 20.102 19.000 -0.019 0.000 1.166 24 A HN 0.726 nan 8.150 nan 0.000 0.493 25 S N -0.468 115.194 115.700 -0.063 0.000 2.607 25 S HA 0.742 5.235 4.470 0.039 0.000 0.273 25 S C 0.526 175.127 174.600 0.002 0.000 1.148 25 S CA -0.002 58.140 58.200 -0.097 0.000 0.833 25 S CB 1.661 64.821 63.200 -0.067 0.000 1.130 25 S HN 2.395 nan 8.310 nan 0.000 0.470 26 G N 0.215 108.997 108.800 -0.029 0.000 2.143 26 G HA2 -0.191 3.792 3.960 0.039 0.000 0.249 26 G HA3 -0.191 3.792 3.960 0.039 0.000 0.249 26 G C -0.351 174.616 174.900 0.112 0.000 0.981 26 G CA 1.000 46.114 45.100 0.024 0.000 0.665 26 G HN 1.615 nan 8.290 nan 0.000 0.528 27 Y N -2.705 117.550 120.300 -0.075 0.000 2.713 27 Y HA 0.692 5.268 4.550 0.043 0.000 0.335 27 Y C -0.142 175.756 175.900 -0.005 0.000 1.222 27 Y CA -0.971 57.097 58.100 -0.054 0.000 1.061 27 Y CB 0.277 38.684 38.460 -0.088 0.000 1.314 27 Y HN 0.167 nan 8.280 nan 0.000 0.453 28 T N 3.760 118.325 114.554 0.018 0.000 2.743 28 T HA 0.082 4.456 4.350 0.039 0.000 0.290 28 T C 0.576 175.212 174.700 -0.107 0.000 0.908 28 T CA -0.078 61.986 62.100 -0.058 0.000 1.092 28 T CB -0.169 68.710 68.868 0.019 0.000 0.882 28 T HN 0.619 nan 8.240 nan 0.000 0.531 29 F N 4.054 123.745 119.950 -0.432 0.000 2.115 29 F HA -0.207 4.359 4.527 0.065 0.000 0.300 29 F C 2.545 178.292 175.800 -0.089 0.000 1.092 29 F CA 2.151 59.923 58.000 -0.380 0.000 1.245 29 F CB -0.741 38.089 39.000 -0.284 0.000 0.995 29 F HN 0.606 nan 8.300 nan 0.000 0.481 30 T N -2.629 111.900 114.554 -0.042 0.000 3.160 30 T HA -0.027 4.346 4.350 0.039 0.000 0.257 30 T C 1.879 176.532 174.700 -0.078 0.000 1.147 30 T CA 0.698 62.746 62.100 -0.088 0.000 1.064 30 T CB -0.856 68.056 68.868 0.072 0.000 0.949 30 T HN 0.366 nan 8.240 nan 0.000 0.526 31 S N 0.129 115.809 115.700 -0.034 0.000 2.558 31 S HA 0.186 4.679 4.470 0.039 0.000 0.217 31 S C 0.533 175.105 174.600 -0.048 0.000 0.975 31 S CA -0.570 57.614 58.200 -0.027 0.000 0.912 31 S CB -0.371 62.847 63.200 0.030 0.000 0.776 31 S HN 0.629 nan 8.310 nan 0.000 0.526 32 N N 0.119 118.781 118.700 -0.062 0.000 2.455 32 N HA 0.521 5.284 4.740 0.039 0.000 0.278 32 N C -0.980 174.384 175.510 -0.245 0.000 1.291 32 N CA -0.829 52.137 53.050 -0.140 0.000 0.780 32 N CB 2.589 41.014 38.487 -0.104 0.000 1.520 32 N HN 0.142 nan 8.380 nan 0.000 0.486 33 V N -1.013 118.679 119.914 -0.370 0.000 3.170 33 V HA 0.638 4.781 4.120 0.039 0.000 0.309 33 V C -0.225 175.581 176.094 -0.480 0.000 1.071 33 V CA -0.483 61.543 62.300 -0.457 0.000 1.063 33 V CB 1.240 32.598 31.823 -0.775 0.000 1.123 33 V HN 0.650 nan 8.190 nan 0.000 0.464 34 M N 2.531 121.900 119.600 -0.385 0.000 2.134 34 M HA 0.534 5.037 4.480 0.039 0.000 0.310 34 M C -0.754 175.363 176.300 -0.305 0.000 0.966 34 M CA -0.145 54.950 55.300 -0.342 0.000 0.922 34 M CB 0.831 33.338 32.600 -0.156 0.000 1.537 34 M HN 0.891 nan 8.290 nan 0.000 0.424 35 H N 2.495 121.367 119.070 -0.330 0.000 2.488 35 H HA 0.433 5.012 4.556 0.039 0.000 0.347 35 H C -1.366 173.785 175.328 -0.296 0.000 1.174 35 H CA 0.196 56.162 56.048 -0.137 0.000 1.307 35 H CB 0.911 30.410 29.762 -0.438 0.000 1.517 35 H HN 0.718 nan 8.280 nan 0.000 0.554 36 W N 0.310 121.675 121.300 0.108 0.000 2.915 36 W HA 0.491 5.165 4.660 0.024 0.000 0.337 36 W C -0.977 175.594 176.519 0.087 0.000 1.102 36 W CA -0.453 56.925 57.345 0.055 0.000 1.224 36 W CB 1.562 31.014 29.460 -0.014 0.000 1.416 36 W HN 0.138 nan 8.180 nan 0.000 0.503 37 V N 2.586 122.745 119.914 0.408 0.000 2.760 37 V HA 0.427 4.570 4.120 0.039 0.000 0.309 37 V C -0.622 175.684 176.094 0.353 0.000 1.077 37 V CA -1.540 60.989 62.300 0.382 0.000 0.910 37 V CB 1.991 34.101 31.823 0.479 0.000 1.008 37 V HN 0.432 nan 8.190 nan 0.000 0.424 38 K N 3.283 123.789 120.400 0.176 0.000 2.164 38 K HA 0.681 5.024 4.320 0.039 0.000 0.258 38 K C -0.867 175.759 176.600 0.043 0.000 0.951 38 K CA -0.555 55.697 56.287 -0.059 0.000 0.844 38 K CB 1.646 34.099 32.500 -0.077 0.000 1.099 38 K HN 0.775 nan 8.250 nan 0.000 0.435 39 Q N 4.121 123.883 119.800 -0.064 0.000 2.295 39 Q HA 0.213 4.576 4.340 0.039 0.000 0.259 39 Q C -1.365 174.620 176.000 -0.025 0.000 0.966 39 Q CA -0.719 55.118 55.803 0.056 0.000 0.763 39 Q CB 1.356 30.227 28.738 0.222 0.000 1.283 39 Q HN 0.486 nan 8.270 nan 0.000 0.445 40 K N 3.906 124.311 120.400 0.009 0.000 2.355 40 K HA 0.228 4.571 4.320 0.039 0.000 0.270 40 K C -2.377 174.241 176.600 0.030 0.000 1.003 40 K CA -1.549 54.745 56.287 0.011 0.000 0.957 40 K CB 0.420 32.946 32.500 0.042 0.000 0.939 40 K HN 0.437 nan 8.250 nan 0.000 0.482 41 P HA -0.097 nan 4.420 nan 0.000 0.258 41 P C 0.349 177.678 177.300 0.049 0.000 1.172 41 P CA 0.929 64.052 63.100 0.040 0.000 0.762 41 P CB 0.242 31.970 31.700 0.047 0.000 0.764 42 G N 1.821 110.650 108.800 0.048 0.000 2.179 42 G HA2 -0.282 3.702 3.960 0.039 0.000 0.257 42 G HA3 -0.282 3.702 3.960 0.039 0.000 0.257 42 G C 0.104 175.030 174.900 0.043 0.000 1.010 42 G CA 0.098 45.226 45.100 0.045 0.000 0.736 42 G HN 0.553 nan 8.290 nan 0.000 0.513 43 Q N -1.413 118.416 119.800 0.048 0.000 3.017 43 Q HA 0.674 5.037 4.340 0.039 0.000 0.299 43 Q C 1.062 177.096 176.000 0.055 0.000 1.046 43 Q CA -0.366 55.467 55.803 0.050 0.000 0.821 43 Q CB 1.077 29.849 28.738 0.055 0.000 1.481 43 Q HN 0.464 nan 8.270 nan 0.000 0.494 44 G N -0.233 108.603 108.800 0.059 0.000 2.588 44 G HA2 0.462 4.445 3.960 0.039 0.000 0.278 44 G HA3 0.462 4.445 3.960 0.039 0.000 0.278 44 G C -0.944 174.016 174.900 0.100 0.000 1.307 44 G CA -0.485 44.654 45.100 0.064 0.000 1.016 44 G HN 0.366 nan 8.290 nan 0.000 0.503 45 L N -0.175 121.114 121.223 0.111 0.000 2.317 45 L HA 0.480 4.843 4.340 0.039 0.000 0.281 45 L C -0.027 176.962 176.870 0.199 0.000 1.024 45 L CA -0.348 54.597 54.840 0.174 0.000 0.810 45 L CB 1.789 43.949 42.059 0.168 0.000 1.240 45 L HN 0.489 nan 8.230 nan 0.000 0.427 46 E N 1.625 121.977 120.200 0.253 0.000 2.234 46 E HA 0.171 4.545 4.350 0.039 0.000 0.266 46 E C -1.705 175.105 176.600 0.350 0.000 0.877 46 E CA -0.748 55.837 56.400 0.308 0.000 0.758 46 E CB 2.465 32.385 29.700 0.367 0.000 1.170 46 E HN 0.427 nan 8.360 nan 0.000 0.415 47 W N 5.109 126.528 121.300 0.199 0.000 2.287 47 W HA 0.292 4.975 4.660 0.039 0.000 0.313 47 W C -0.212 176.401 176.519 0.158 0.000 1.267 47 W CA -0.132 57.345 57.345 0.220 0.000 1.201 47 W CB 0.434 30.051 29.460 0.262 0.000 1.196 47 W HN 0.636 nan 8.180 nan 0.000 0.536 48 I N 4.415 124.654 120.570 -0.553 0.000 2.556 48 I HA 0.357 4.550 4.170 0.039 0.000 0.251 48 I C 1.390 176.899 176.117 -1.014 0.000 1.105 48 I CA 0.962 61.789 61.300 -0.789 0.000 1.436 48 I CB -0.353 37.278 38.000 -0.615 0.000 1.139 48 I HN 0.611 nan 8.210 nan 0.000 0.438 49 G N -0.536 107.449 108.800 -1.358 0.000 2.320 49 G HA2 0.332 4.315 3.960 0.039 0.000 0.297 49 G HA3 0.332 4.315 3.960 0.039 0.000 0.297 49 G C -2.024 172.785 174.900 -0.151 0.000 1.344 49 G CA -0.487 43.943 45.100 -1.116 0.000 0.851 49 G HN 0.103 nan 8.290 nan 0.000 0.567 50 Y N -1.474 118.806 120.300 -0.034 0.000 2.615 50 Y HA 0.872 5.443 4.550 0.036 0.000 0.341 50 Y C -0.885 174.942 175.900 -0.122 0.000 1.089 50 Y CA -1.775 56.326 58.100 0.001 0.000 1.049 50 Y CB 1.652 40.038 38.460 -0.123 0.000 1.296 50 Y HN 0.816 nan 8.280 nan 0.000 0.470 51 I N 1.937 122.624 120.570 0.195 0.000 2.603 51 I HA 0.516 4.709 4.170 0.039 0.000 0.300 51 I C -1.437 174.755 176.117 0.126 0.000 1.017 51 I CA -0.839 60.528 61.300 0.111 0.000 1.098 51 I CB 1.812 39.861 38.000 0.082 0.000 1.279 51 I HN 0.817 nan 8.210 nan 0.000 0.437 52 N N 7.179 125.934 118.700 0.092 0.000 2.558 52 N HA 0.473 5.237 4.740 0.039 0.000 0.242 52 N C -2.260 173.227 175.510 -0.037 0.000 0.979 52 N CA -2.303 50.752 53.050 0.009 0.000 0.931 52 N CB 1.726 40.261 38.487 0.081 0.000 1.122 52 N HN 0.244 nan 8.380 nan 0.000 0.508 53 P HA -0.149 nan 4.420 nan 0.000 0.218 53 P C 0.831 178.117 177.300 -0.024 0.000 1.148 53 P CA 0.907 63.914 63.100 -0.155 0.000 0.822 53 P CB -0.009 31.365 31.700 -0.543 0.000 0.784 54 Y N 2.269 122.509 120.300 -0.100 0.000 2.114 54 Y HA -0.245 4.328 4.550 0.038 0.000 0.282 54 Y C 1.456 177.348 175.900 -0.014 0.000 1.165 54 Y CA 2.278 60.352 58.100 -0.044 0.000 1.148 54 Y CB -0.727 37.706 38.460 -0.045 0.000 0.972 54 Y HN 0.070 nan 8.280 nan 0.000 0.504 55 N N -2.324 116.334 118.700 -0.070 0.000 2.171 55 N HA 0.052 4.815 4.740 0.039 0.000 0.212 55 N C -0.287 175.191 175.510 -0.053 0.000 1.184 55 N CA 0.768 53.741 53.050 -0.128 0.000 0.888 55 N CB -0.056 38.428 38.487 -0.006 0.000 1.038 55 N HN 0.245 nan 8.380 nan 0.000 0.517 56 D N -0.867 119.520 120.400 -0.022 0.000 3.059 56 D HA -0.118 4.545 4.640 0.039 0.000 0.220 56 D C 0.182 176.493 176.300 0.018 0.000 1.169 56 D CA 1.349 55.352 54.000 0.005 0.000 0.902 56 D CB -1.413 39.388 40.800 0.000 0.000 1.116 56 D HN 0.559 nan 8.370 nan 0.000 0.417 57 G N 0.421 109.238 108.800 0.030 0.000 2.442 57 G HA2 0.446 4.429 3.960 0.039 0.000 0.249 57 G HA3 0.446 4.429 3.960 0.039 0.000 0.249 57 G C 0.524 175.428 174.900 0.006 0.000 1.263 57 G CA 0.615 45.736 45.100 0.035 0.000 0.846 57 G HN 0.191 nan 8.290 nan 0.000 0.555 58 T N -1.496 113.022 114.554 -0.061 0.000 2.916 58 T HA 0.738 5.111 4.350 0.039 0.000 0.292 58 T C -0.716 173.751 174.700 -0.387 0.000 1.055 58 T CA -1.096 60.849 62.100 -0.259 0.000 1.009 58 T CB 2.495 71.210 68.868 -0.255 0.000 1.118 58 T HN 0.569 nan 8.240 nan 0.000 0.497 59 K N 0.745 120.695 120.400 -0.750 0.000 2.535 59 K HA 0.562 4.906 4.320 0.039 0.000 0.250 59 K C -2.292 173.958 176.600 -0.584 0.000 0.948 59 K CA -0.665 55.310 56.287 -0.521 0.000 0.796 59 K CB 1.064 33.186 32.500 -0.631 0.000 1.216 59 K HN 0.729 nan 8.250 nan 0.000 0.432 60 Y N 1.510 121.725 120.300 -0.141 0.000 2.487 60 Y HA 0.425 4.997 4.550 0.037 0.000 0.337 60 Y C 0.578 176.392 175.900 -0.144 0.000 1.076 60 Y CA -0.821 57.140 58.100 -0.232 0.000 1.115 60 Y CB 1.514 39.903 38.460 -0.117 0.000 1.235 60 Y HN 0.603 nan 8.280 nan 0.000 0.468 61 N N 2.013 120.638 118.700 -0.125 0.000 2.497 61 N HA -0.038 4.725 4.740 0.039 0.000 0.268 61 N C 0.773 176.421 175.510 0.230 0.000 1.171 61 N CA 0.297 53.463 53.050 0.193 0.000 0.948 61 N CB 0.852 39.520 38.487 0.302 0.000 1.069 61 N HN 0.708 nan 8.380 nan 0.000 0.460 62 E N 2.999 123.316 120.200 0.195 0.000 2.171 62 E HA -0.253 4.121 4.350 0.039 0.000 0.197 62 E C 1.135 177.751 176.600 0.027 0.000 0.997 62 E CA 1.012 57.473 56.400 0.103 0.000 0.810 62 E CB 0.062 29.813 29.700 0.085 0.000 0.738 62 E HN 0.676 nan 8.360 nan 0.000 0.467 63 K N -0.156 120.245 120.400 0.000 0.000 2.280 63 K HA -0.120 4.224 4.320 0.039 0.000 0.202 63 K C 1.175 177.488 176.600 -0.477 0.000 1.047 63 K CA 0.915 57.061 56.287 -0.234 0.000 0.942 63 K CB -0.005 32.307 32.500 -0.313 0.000 0.739 63 K HN 0.045 nan 8.250 nan 0.000 0.457 64 F N 0.991 120.948 119.950 0.011 0.000 2.678 64 F HA 0.230 4.781 4.527 0.041 0.000 0.305 64 F C 0.124 175.859 175.800 -0.109 0.000 1.090 64 F CA -0.475 57.514 58.000 -0.018 0.000 1.272 64 F CB 0.458 39.465 39.000 0.012 0.000 1.060 64 F HN -0.318 nan 8.300 nan 0.000 0.576 65 K N 0.572 120.954 120.400 -0.030 0.000 2.489 65 K HA 0.233 4.577 4.320 0.039 0.000 0.278 65 K C 1.321 177.805 176.600 -0.192 0.000 1.000 65 K CA 0.949 57.104 56.287 -0.220 0.000 1.012 65 K CB 0.122 32.532 32.500 -0.150 0.000 0.903 65 K HN 0.367 nan 8.250 nan 0.000 0.485 66 G N 2.149 110.794 108.800 -0.259 0.000 2.212 66 G HA2 -0.346 3.638 3.960 0.039 0.000 0.266 66 G HA3 -0.346 3.638 3.960 0.039 0.000 0.266 66 G C 0.957 175.794 174.900 -0.106 0.000 0.978 66 G CA 1.101 46.106 45.100 -0.159 0.000 0.632 66 G HN 0.613 nan 8.290 nan 0.000 0.537 67 K N 0.398 120.754 120.400 -0.073 0.000 2.329 67 K HA 0.707 5.050 4.320 0.039 0.000 0.198 67 K C 1.054 177.640 176.600 -0.023 0.000 1.085 67 K CA 1.499 57.782 56.287 -0.007 0.000 0.961 67 K CB 0.259 32.814 32.500 0.091 0.000 0.971 67 K HN 1.082 nan 8.250 nan 0.000 0.502 68 A N 0.152 122.947 122.820 -0.041 0.000 2.350 68 A HA 0.686 5.029 4.320 0.039 0.000 0.324 68 A C -1.136 176.390 177.584 -0.096 0.000 1.118 68 A CA -0.602 51.398 52.037 -0.062 0.000 0.783 68 A CB 1.478 20.488 19.000 0.017 0.000 1.236 68 A HN 0.150 nan 8.150 nan 0.000 0.457 69 T N 3.041 117.553 114.554 -0.070 0.000 2.847 69 T HA 0.505 4.879 4.350 0.039 0.000 0.291 69 T C -0.540 174.158 174.700 -0.003 0.000 0.998 69 T CA -0.171 61.927 62.100 -0.002 0.000 0.967 69 T CB 0.469 69.300 68.868 -0.061 0.000 0.954 69 T HN 0.476 nan 8.240 nan 0.000 0.441 70 L N 3.880 125.166 121.223 0.105 0.000 2.307 70 L HA 0.757 5.120 4.340 0.039 0.000 0.282 70 L C 0.751 177.657 176.870 0.060 0.000 1.051 70 L CA -0.697 54.132 54.840 -0.020 0.000 0.804 70 L CB 1.443 43.461 42.059 -0.068 0.000 1.197 70 L HN 0.755 nan 8.230 nan 0.000 0.431 71 T N -1.053 113.567 114.554 0.110 0.000 2.841 71 T HA 0.761 5.134 4.350 0.039 0.000 0.296 71 T C -0.531 174.340 174.700 0.285 0.000 1.166 71 T CA -0.765 61.429 62.100 0.157 0.000 1.007 71 T CB 2.048 70.981 68.868 0.108 0.000 1.253 71 T HN 0.631 nan 8.240 nan 0.000 0.511 72 S N -0.139 115.726 115.700 0.276 0.000 2.556 72 S HA 0.657 5.150 4.470 0.039 0.000 0.271 72 S C -2.025 172.773 174.600 0.330 0.000 1.135 72 S CA -0.820 57.601 58.200 0.367 0.000 0.858 72 S CB 2.117 65.524 63.200 0.346 0.000 1.114 72 S HN 0.877 nan 8.310 nan 0.000 0.468 73 D N 0.566 121.177 120.400 0.353 0.000 2.454 73 D HA 0.386 5.050 4.640 0.039 0.000 0.247 73 D C 0.560 176.961 176.300 0.167 0.000 1.129 73 D CA -0.522 53.618 54.000 0.233 0.000 0.877 73 D CB 1.352 42.309 40.800 0.262 0.000 1.082 73 D HN 0.603 nan 8.370 nan 0.000 0.537 74 K N 0.777 121.297 120.400 0.199 0.000 2.147 74 K HA -0.125 4.219 4.320 0.039 0.000 0.205 74 K C 1.890 178.513 176.600 0.039 0.000 1.049 74 K CA 1.274 57.680 56.287 0.198 0.000 0.936 74 K CB 0.135 32.744 32.500 0.182 0.000 0.722 74 K HN 0.424 nan 8.250 nan 0.000 0.446 75 S N 0.461 116.175 115.700 0.024 0.000 2.419 75 S HA -0.121 4.373 4.470 0.039 0.000 0.233 75 S C 1.761 176.326 174.600 -0.058 0.000 1.016 75 S CA 1.521 59.715 58.200 -0.010 0.000 0.974 75 S CB -0.150 63.052 63.200 0.003 0.000 0.786 75 S HN 0.265 nan 8.310 nan 0.000 0.492 76 S N -0.840 114.805 115.700 -0.092 0.000 2.603 76 S HA 0.409 4.902 4.470 0.039 0.000 0.232 76 S C 0.432 174.836 174.600 -0.326 0.000 1.016 76 S CA 0.143 58.255 58.200 -0.147 0.000 0.976 76 S CB -0.087 63.067 63.200 -0.076 0.000 0.921 76 S HN 0.413 nan 8.310 nan 0.000 0.516 77 S N 1.207 116.591 115.700 -0.528 0.000 3.631 77 S HA -0.122 4.371 4.470 0.039 0.000 0.366 77 S C -0.121 173.718 174.600 -1.269 0.000 0.993 77 S CA 0.979 58.391 58.200 -1.312 0.000 1.167 77 S CB -2.046 60.622 63.200 -0.887 0.000 0.909 77 S HN 0.784 nan 8.310 nan 0.000 0.478 78 T N 1.524 115.634 114.554 -0.739 0.000 2.824 78 T HA 0.708 5.082 4.350 0.039 0.000 0.282 78 T C 0.095 174.672 174.700 -0.206 0.000 0.993 78 T CA 0.079 61.900 62.100 -0.464 0.000 0.967 78 T CB 1.832 70.443 68.868 -0.429 0.000 0.960 78 T HN 0.547 nan 8.240 nan 0.000 0.441 79 A N 3.012 125.795 122.820 -0.063 0.000 2.312 79 A HA 0.846 5.189 4.320 0.039 0.000 0.328 79 A C -1.452 176.164 177.584 0.053 0.000 1.158 79 A CA -0.546 51.620 52.037 0.216 0.000 0.821 79 A CB 0.544 19.787 19.000 0.404 0.000 1.170 79 A HN 0.813 nan 8.150 nan 0.000 0.490 80 Y N -0.132 120.366 120.300 0.329 0.000 2.545 80 Y HA 0.675 5.207 4.550 -0.030 0.000 0.348 80 Y C -0.060 175.676 175.900 -0.273 0.000 1.002 80 Y CA -0.633 57.525 58.100 0.097 0.000 1.039 80 Y CB 2.477 40.945 38.460 0.014 0.000 1.271 80 Y HN 0.732 nan 8.280 nan 0.000 0.467 81 M N 2.412 121.737 119.600 -0.460 0.000 2.326 81 M HA 0.417 4.920 4.480 0.039 0.000 0.292 81 M C -1.722 174.332 176.300 -0.411 0.000 1.081 81 M CA -0.386 54.465 55.300 -0.748 0.000 0.919 81 M CB 1.955 33.607 32.600 -1.580 0.000 1.634 81 M HN 0.822 nan 8.290 nan 0.000 0.451 82 E N 5.136 125.165 120.200 -0.285 0.000 2.171 82 E HA 0.591 4.964 4.350 0.039 0.000 0.271 82 E C -1.953 174.520 176.600 -0.211 0.000 0.916 82 E CA -0.648 55.627 56.400 -0.208 0.000 0.774 82 E CB 1.512 31.128 29.700 -0.140 0.000 1.128 82 E HN 0.776 nan 8.360 nan 0.000 0.403 83 L N 2.868 123.969 121.223 -0.204 0.000 2.322 83 L HA 0.464 4.827 4.340 0.039 0.000 0.281 83 L C -0.216 176.594 176.870 -0.100 0.000 1.014 83 L CA -0.739 54.004 54.840 -0.163 0.000 0.815 83 L CB 1.977 43.907 42.059 -0.214 0.000 1.247 83 L HN 0.477 nan 8.230 nan 0.000 0.421 84 S N 0.093 115.751 115.700 -0.070 0.000 2.681 84 S HA 0.341 4.834 4.470 0.039 0.000 0.299 84 S C 0.061 174.643 174.600 -0.030 0.000 1.113 84 S CA -0.635 57.534 58.200 -0.053 0.000 1.013 84 S CB 1.692 64.857 63.200 -0.058 0.000 1.076 84 S HN 0.687 nan 8.310 nan 0.000 0.534 85 S N 0.857 116.543 115.700 -0.024 0.000 3.336 85 S HA -0.160 4.333 4.470 0.039 0.000 0.362 85 S C 0.051 174.653 174.600 0.003 0.000 0.941 85 S CA 0.142 58.336 58.200 -0.011 0.000 1.297 85 S CB -1.722 61.469 63.200 -0.014 0.000 0.915 85 S HN 0.521 nan 8.310 nan 0.000 0.527 86 L N 1.422 122.650 121.223 0.009 0.000 2.461 86 L HA 0.438 4.801 4.340 0.039 0.000 0.272 86 L C 1.183 178.077 176.870 0.040 0.000 1.197 86 L CA 0.166 55.024 54.840 0.030 0.000 0.836 86 L CB 0.460 42.538 42.059 0.031 0.000 1.105 86 L HN 0.592 nan 8.230 nan 0.000 0.477 87 T N -2.991 111.597 114.554 0.056 0.000 2.864 87 T HA 0.240 4.614 4.350 0.039 0.000 0.289 87 T C 0.941 175.688 174.700 0.079 0.000 1.082 87 T CA -0.136 61.999 62.100 0.057 0.000 1.009 87 T CB 1.479 70.374 68.868 0.045 0.000 1.234 87 T HN 0.583 nan 8.240 nan 0.000 0.526 88 S N -0.311 115.436 115.700 0.077 0.000 2.419 88 S HA -0.184 4.309 4.470 0.039 0.000 0.235 88 S C 1.661 176.319 174.600 0.098 0.000 1.019 88 S CA 1.623 59.878 58.200 0.092 0.000 0.982 88 S CB -0.829 62.422 63.200 0.084 0.000 0.789 88 S HN 0.806 nan 8.310 nan 0.000 0.490 89 E N 1.984 122.236 120.200 0.088 0.000 2.265 89 E HA -0.124 4.250 4.350 0.039 0.000 0.196 89 E C 1.035 177.718 176.600 0.137 0.000 0.996 89 E CA 1.366 57.822 56.400 0.095 0.000 0.832 89 E CB -0.449 29.295 29.700 0.074 0.000 0.756 89 E HN 0.638 nan 8.360 nan 0.000 0.491 90 D N -0.408 120.087 120.400 0.158 0.000 2.349 90 D HA 0.019 4.682 4.640 0.039 0.000 0.215 90 D C -0.117 176.346 176.300 0.270 0.000 1.016 90 D CA 0.179 54.325 54.000 0.244 0.000 0.870 90 D CB 0.112 41.035 40.800 0.206 0.000 0.917 90 D HN -0.037 nan 8.370 nan 0.000 0.524 91 S N 0.757 116.565 115.700 0.180 0.000 2.515 91 S HA 0.430 4.923 4.470 0.039 0.000 0.285 91 S C 0.329 174.988 174.600 0.098 0.000 1.265 91 S CA -0.233 58.059 58.200 0.154 0.000 1.079 91 S CB 0.934 64.209 63.200 0.125 0.000 0.877 91 S HN 0.378 nan 8.310 nan 0.000 0.493 92 A N 3.189 126.045 122.820 0.059 0.000 2.490 92 A HA 0.559 4.903 4.320 0.039 0.000 0.292 92 A C -1.254 176.203 177.584 -0.212 0.000 1.047 92 A CA -0.745 51.207 52.037 -0.142 0.000 0.632 92 A CB 0.460 19.239 19.000 -0.368 0.000 1.323 92 A HN 0.511 nan 8.150 nan 0.000 0.448 93 V N 0.806 120.550 119.914 -0.282 0.000 2.509 93 V HA 0.484 4.627 4.120 0.039 0.000 0.284 93 V C -1.067 174.710 176.094 -0.528 0.000 1.047 93 V CA 0.105 62.225 62.300 -0.300 0.000 0.952 93 V CB 0.769 32.407 31.823 -0.307 0.000 0.988 93 V HN 0.654 nan 8.190 nan 0.000 0.469 94 Y N 3.836 124.048 120.300 -0.148 0.000 2.364 94 Y HA 0.594 5.169 4.550 0.041 0.000 0.340 94 Y C -0.347 175.514 175.900 -0.064 0.000 0.975 94 Y CA -0.574 57.527 58.100 0.001 0.000 1.089 94 Y CB 1.446 39.985 38.460 0.132 0.000 1.192 94 Y HN 0.518 nan 8.280 nan 0.000 0.454 95 Y N 1.626 122.153 120.300 0.379 0.000 2.457 95 Y HA 0.559 5.132 4.550 0.038 0.000 0.333 95 Y C 0.258 176.148 175.900 -0.017 0.000 1.119 95 Y CA -1.126 57.123 58.100 0.248 0.000 1.143 95 Y CB 1.344 40.040 38.460 0.394 0.000 1.230 95 Y HN 0.704 nan 8.280 nan 0.000 0.469 96 c N 0.668 119.146 118.600 -0.204 0.000 2.397 96 c HA 1.010 5.603 4.570 0.039 0.000 0.343 96 c C -0.194 173.592 174.090 -0.508 0.000 1.188 96 c CA -0.786 55.052 56.329 -0.818 0.000 1.992 96 c CB 0.247 41.989 42.510 -1.280 0.000 2.358 96 c HN 0.981 nan 8.230 nan 0.000 0.518 97 A N 2.684 125.122 122.820 -0.638 0.000 2.520 97 A HA 0.786 5.129 4.320 0.039 0.000 0.298 97 A C -0.350 176.934 177.584 -0.500 0.000 1.051 97 A CA -0.798 50.829 52.037 -0.683 0.000 0.690 97 A CB 1.003 19.164 19.000 -1.397 0.000 1.281 97 A HN 0.963 nan 8.150 nan 0.000 0.402 98 R N 0.664 120.955 120.500 -0.348 0.000 2.783 98 R HA 0.199 4.562 4.340 0.039 0.000 0.276 98 R C -0.263 175.829 176.300 -0.346 0.000 1.223 98 R CA -0.721 55.187 56.100 -0.320 0.000 1.173 98 R CB 0.103 30.230 30.300 -0.288 0.000 1.157 98 R HN 0.781 nan 8.270 nan 0.000 0.600 99 N N 0.505 119.008 118.700 -0.329 0.000 2.138 99 N HA -0.177 4.586 4.740 0.039 0.000 0.271 99 N C 0.428 175.846 175.510 -0.155 0.000 1.272 99 N CA 0.503 53.378 53.050 -0.292 0.000 0.819 99 N CB 0.133 38.505 38.487 -0.191 0.000 1.052 99 N HN 0.483 nan 8.380 nan 0.000 0.479 100 W N 0.585 121.886 121.300 0.001 0.000 2.321 100 W HA -0.208 4.478 4.660 0.042 0.000 0.306 100 W C 1.676 178.200 176.519 0.008 0.000 1.217 100 W CA 0.818 58.151 57.345 -0.020 0.000 1.257 100 W CB -0.239 29.172 29.460 -0.082 0.000 1.145 100 W HN 0.615 nan 8.180 nan 0.000 0.509 101 D N 0.410 120.929 120.400 0.199 0.000 2.363 101 D HA -0.114 4.549 4.640 0.039 0.000 0.226 101 D C 1.531 177.859 176.300 0.047 0.000 1.020 101 D CA 1.100 55.161 54.000 0.102 0.000 0.892 101 D CB -1.048 39.793 40.800 0.067 0.000 0.900 101 D HN 0.262 nan 8.370 nan 0.000 0.531 102 V N -3.953 115.985 119.914 0.041 0.000 3.621 102 V HA 0.619 4.763 4.120 0.039 0.000 0.285 102 V C 1.225 177.284 176.094 -0.059 0.000 1.346 102 V CA -0.017 62.295 62.300 0.021 0.000 1.104 102 V CB -0.728 31.123 31.823 0.047 0.000 0.913 102 V HN 0.277 nan 8.190 nan 0.000 0.432 103 A N -0.663 122.142 122.820 -0.025 0.000 2.739 103 A HA -0.235 4.108 4.320 0.039 0.000 0.296 103 A C -0.268 177.139 177.584 -0.295 0.000 1.488 103 A CA 1.449 53.417 52.037 -0.115 0.000 0.746 103 A CB -2.838 16.019 19.000 -0.239 0.000 1.047 103 A HN 1.005 nan 8.150 nan 0.000 0.477 104 Y N -2.230 118.162 120.300 0.152 0.000 2.354 104 Y HA 0.564 5.139 4.550 0.042 0.000 0.330 104 Y C -0.001 176.019 175.900 0.201 0.000 1.011 104 Y CA -0.614 57.558 58.100 0.119 0.000 1.099 104 Y CB 1.352 39.781 38.460 -0.052 0.000 1.179 104 Y HN 0.429 nan 8.280 nan 0.000 0.442 105 W N 1.355 122.702 121.300 0.079 0.000 2.781 105 W HA 0.702 5.386 4.660 0.040 0.000 0.345 105 W C 0.400 176.960 176.519 0.069 0.000 1.085 105 W CA -1.158 56.206 57.345 0.033 0.000 1.198 105 W CB 1.447 30.873 29.460 -0.057 0.000 1.423 105 W HN 0.634 nan 8.180 nan 0.000 0.532 106 G N 1.033 110.001 108.800 0.280 0.000 2.653 106 G HA2 0.218 4.202 3.960 0.039 0.000 0.265 106 G HA3 0.218 4.202 3.960 0.039 0.000 0.265 106 G C 0.564 175.679 174.900 0.358 0.000 1.237 106 G CA -0.327 44.911 45.100 0.230 0.000 0.946 106 G HN 0.503 nan 8.290 nan 0.000 0.522 107 Q N -0.264 119.694 119.800 0.264 0.000 2.444 107 Q HA 0.257 4.620 4.340 0.039 0.000 0.206 107 Q C 0.769 176.945 176.000 0.293 0.000 0.948 107 Q CA 0.878 56.844 55.803 0.272 0.000 0.946 107 Q CB -0.218 28.611 28.738 0.152 0.000 1.027 107 Q HN 1.804 nan 8.270 nan 0.000 0.513 108 G N 0.299 109.233 108.800 0.223 0.000 2.712 108 G HA2 -0.135 3.848 3.960 0.039 0.000 0.686 108 G HA3 -0.135 3.848 3.960 0.039 0.000 0.686 108 G C -0.977 173.908 174.900 -0.024 0.000 1.181 108 G CA -0.274 44.747 45.100 -0.133 0.000 0.762 108 G HN 0.176 nan 8.290 nan 0.000 0.641 109 T N 1.788 116.340 114.554 -0.004 0.000 2.809 109 T HA 0.521 4.894 4.350 0.039 0.000 0.284 109 T C -0.145 174.601 174.700 0.076 0.000 0.992 109 T CA -0.418 61.724 62.100 0.070 0.000 0.957 109 T CB 1.491 70.448 68.868 0.149 0.000 0.942 109 T HN 1.022 nan 8.240 nan 0.000 0.439 110 L N 5.835 127.078 121.223 0.035 0.000 2.260 110 L HA 0.606 4.970 4.340 0.039 0.000 0.289 110 L C -0.788 176.123 176.870 0.068 0.000 1.057 110 L CA -0.188 54.671 54.840 0.032 0.000 0.811 110 L CB 0.603 42.651 42.059 -0.017 0.000 1.184 110 L HN 0.401 nan 8.230 nan 0.000 0.429 111 V N 4.470 124.470 119.914 0.143 0.000 2.398 111 V HA 0.477 4.620 4.120 0.039 0.000 0.286 111 V C 0.133 176.292 176.094 0.109 0.000 1.026 111 V CA -0.442 61.940 62.300 0.137 0.000 0.868 111 V CB 1.590 33.547 31.823 0.223 0.000 0.982 111 V HN 0.826 nan 8.190 nan 0.000 0.443 112 T N 4.665 119.255 114.554 0.060 0.000 2.772 112 T HA 0.453 4.826 4.350 0.039 0.000 0.288 112 T C -0.274 174.487 174.700 0.102 0.000 0.994 112 T CA -0.321 61.818 62.100 0.064 0.000 0.951 112 T CB 1.364 70.215 68.868 -0.027 0.000 0.933 112 T HN 0.333 nan 8.240 nan 0.000 0.447 113 V N 3.599 123.591 119.914 0.129 0.000 2.333 113 V HA 0.697 4.840 4.120 0.039 0.000 0.274 113 V C 0.223 176.412 176.094 0.158 0.000 1.028 113 V CA -0.311 62.064 62.300 0.125 0.000 0.851 113 V CB 0.912 32.800 31.823 0.108 0.000 1.000 113 V HN 0.906 nan 8.190 nan 0.000 0.456 114 S N 3.271 119.079 115.700 0.179 0.000 2.570 114 S HA 0.701 5.195 4.470 0.039 0.000 0.270 114 S C 0.582 175.268 174.600 0.144 0.000 1.149 114 S CA 0.250 58.569 58.200 0.199 0.000 0.837 114 S CB 2.098 65.532 63.200 0.390 0.000 1.124 114 S HN 0.849 nan 8.310 nan 0.000 0.465 115 A N 1.701 124.571 122.820 0.083 0.000 2.178 115 A HA 0.669 5.012 4.320 0.039 0.000 0.211 115 A C 1.079 178.679 177.584 0.026 0.000 1.157 115 A CA 0.718 52.784 52.037 0.048 0.000 0.780 115 A CB -0.718 18.294 19.000 0.020 0.000 0.828 115 A HN 1.274 nan 8.150 nan 0.000 0.476 116 A N 0.141 122.954 122.820 -0.012 0.000 2.445 116 A HA 0.517 4.860 4.320 0.039 0.000 0.242 116 A C 0.607 178.215 177.584 0.039 0.000 1.075 116 A CA -0.033 51.927 52.037 -0.128 0.000 0.777 116 A CB 0.067 18.738 19.000 -0.548 0.000 1.013 116 A HN 0.281 nan 8.150 nan 0.000 0.493 117 S N 0.043 115.762 115.700 0.031 0.000 2.601 117 S HA 0.371 4.864 4.470 0.039 0.000 0.271 117 S C 0.690 175.449 174.600 0.265 0.000 1.305 117 S CA -0.173 58.104 58.200 0.128 0.000 1.022 117 S CB 0.907 64.151 63.200 0.074 0.000 0.940 117 S HN 0.884 nan 8.310 nan 0.000 0.525 118 T N 2.007 116.727 114.554 0.277 0.000 2.926 118 T HA 0.257 4.630 4.350 0.039 0.000 0.307 118 T C -0.467 174.405 174.700 0.286 0.000 1.059 118 T CA 0.071 62.375 62.100 0.339 0.000 1.122 118 T CB 0.039 69.049 68.868 0.236 0.000 0.972 118 T HN 0.519 nan 8.240 nan 0.000 0.545 119 K N 2.604 123.209 120.400 0.341 0.000 2.581 119 K HA 0.525 4.868 4.320 0.039 0.000 0.249 119 K C 0.021 176.732 176.600 0.186 0.000 0.966 119 K CA -0.776 55.648 56.287 0.229 0.000 0.811 119 K CB 1.302 33.913 32.500 0.185 0.000 1.223 119 K HN 0.796 nan 8.250 nan 0.000 0.438 120 G N 3.647 112.531 108.800 0.139 0.000 2.539 120 G HA2 0.344 4.328 3.960 0.039 0.000 0.258 120 G HA3 0.344 4.328 3.960 0.039 0.000 0.258 120 G C -2.442 172.442 174.900 -0.027 0.000 1.202 120 G CA -0.951 44.176 45.100 0.045 0.000 0.851 120 G HN 0.390 nan 8.290 nan 0.000 0.556 121 P HA 0.270 nan 4.420 nan 0.000 0.276 121 P C -0.416 176.824 177.300 -0.099 0.000 1.244 121 P CA -0.399 62.669 63.100 -0.054 0.000 0.801 121 P CB 1.522 33.126 31.700 -0.161 0.000 1.006 122 S N 0.192 115.812 115.700 -0.133 0.000 2.541 122 S HA 0.439 4.932 4.470 0.039 0.000 0.283 122 S C -0.223 174.027 174.600 -0.584 0.000 1.196 122 S CA -0.558 57.431 58.200 -0.351 0.000 1.062 122 S CB 0.710 63.702 63.200 -0.348 0.000 1.009 122 S HN 0.198 nan 8.310 nan 0.000 0.502 123 V N 4.229 123.725 119.914 -0.697 0.000 2.444 123 V HA 0.544 4.687 4.120 0.039 0.000 0.294 123 V C -1.288 174.439 176.094 -0.613 0.000 1.022 123 V CA -0.581 61.407 62.300 -0.521 0.000 0.850 123 V CB 0.692 32.356 31.823 -0.266 0.000 0.992 123 V HN 0.736 nan 8.190 nan 0.000 0.426 124 F N 5.908 125.883 119.950 0.041 0.000 2.532 124 F HA 0.686 5.237 4.527 0.040 0.000 0.321 124 F C -2.202 173.639 175.800 0.068 0.000 1.089 124 F CA -2.963 55.066 58.000 0.049 0.000 0.926 124 F CB 1.900 40.929 39.000 0.049 0.000 1.168 124 F HN 0.268 nan 8.300 nan 0.000 0.459 125 P HA 0.255 nan 4.420 nan 0.000 0.277 125 P C -0.874 176.542 177.300 0.193 0.000 1.240 125 P CA -0.226 62.996 63.100 0.203 0.000 0.798 125 P CB 1.428 33.229 31.700 0.169 0.000 0.979 126 L N 1.789 123.125 121.223 0.188 0.000 2.371 126 L HA 0.429 4.792 4.340 0.039 0.000 0.262 126 L C 0.736 177.676 176.870 0.117 0.000 1.054 126 L CA -0.822 54.103 54.840 0.142 0.000 0.924 126 L CB 0.673 42.822 42.059 0.150 0.000 1.295 126 L HN 0.377 nan 8.230 nan 0.000 0.441 127 A N 4.582 127.461 122.820 0.098 0.000 2.440 127 A HA 0.535 4.878 4.320 0.039 0.000 0.251 127 A C -2.134 175.480 177.584 0.050 0.000 1.089 127 A CA -1.008 51.079 52.037 0.083 0.000 0.779 127 A CB -0.327 18.720 19.000 0.078 0.000 1.022 127 A HN 0.381 nan 8.150 nan 0.000 0.492 128 P HA 0.087 nan 4.420 nan 0.000 0.265 128 P C -0.015 177.297 177.300 0.020 0.000 1.193 128 P CA 0.087 63.192 63.100 0.009 0.000 0.765 128 P CB 0.605 32.302 31.700 -0.004 0.000 0.823 129 S N 1.241 116.948 115.700 0.011 0.000 2.580 129 S HA 0.149 4.643 4.470 0.039 0.000 0.274 129 S C 1.467 176.076 174.600 0.014 0.000 1.329 129 S CA -0.330 57.878 58.200 0.014 0.000 1.036 129 S CB 0.137 63.342 63.200 0.009 0.000 0.919 129 S HN 0.451 nan 8.310 nan 0.000 0.515 130 S N 3.549 119.258 115.700 0.016 0.000 2.402 130 S HA 0.008 4.501 4.470 0.039 0.000 0.229 130 S C 1.005 175.612 174.600 0.012 0.000 1.021 130 S CA 0.651 58.861 58.200 0.016 0.000 0.974 130 S CB -0.144 63.066 63.200 0.017 0.000 0.800 130 S HN 0.646 nan 8.310 nan 0.000 0.484 134 S N 0.716 116.410 115.700 -0.009 0.000 2.550 134 S HA 0.413 4.907 4.470 0.039 0.000 0.226 134 S C 1.812 176.410 174.600 -0.004 0.000 1.418 134 S CA 1.766 59.962 58.200 -0.007 0.000 1.057 134 S CB -0.657 62.538 63.200 -0.009 0.000 0.743 134 S HN 2.031 nan 8.310 nan 0.000 0.458 135 G N -0.788 108.011 108.800 -0.003 0.000 2.162 135 G HA2 -0.056 3.927 3.960 0.039 0.000 0.260 135 G HA3 -0.056 3.927 3.960 0.039 0.000 0.260 135 G C 1.184 176.082 174.900 -0.004 0.000 0.976 135 G CA 0.782 45.880 45.100 -0.003 0.000 0.655 135 G HN 1.950 nan 8.290 nan 0.000 0.533 136 G N -2.427 106.371 108.800 -0.004 0.000 2.179 136 G HA2 -0.034 3.949 3.960 0.039 0.000 0.260 136 G HA3 -0.034 3.949 3.960 0.039 0.000 0.260 136 G C 0.240 175.135 174.900 -0.010 0.000 0.977 136 G CA 0.994 46.092 45.100 -0.004 0.000 0.641 136 G HN 1.686 nan 8.290 nan 0.000 0.533 137 T N 0.772 115.317 114.554 -0.015 0.000 2.807 137 T HA 0.756 5.129 4.350 0.039 0.000 0.279 137 T C 0.183 174.861 174.700 -0.036 0.000 0.993 137 T CA 0.494 62.577 62.100 -0.028 0.000 0.970 137 T CB 1.775 70.627 68.868 -0.026 0.000 0.950 137 T HN 1.333 nan 8.240 nan 0.000 0.441 138 A N 2.242 125.027 122.820 -0.058 0.000 2.356 138 A HA 0.951 5.294 4.320 0.039 0.000 0.323 138 A C -0.457 177.064 177.584 -0.106 0.000 1.119 138 A CA -0.864 51.133 52.037 -0.067 0.000 0.790 138 A CB 1.194 20.156 19.000 -0.063 0.000 1.273 138 A HN 1.009 nan 8.150 nan 0.000 0.452 139 A N 0.710 123.478 122.820 -0.088 0.000 2.350 139 A HA 0.836 5.180 4.320 0.039 0.000 0.324 139 A C -0.679 176.839 177.584 -0.111 0.000 1.118 139 A CA -0.420 51.553 52.037 -0.106 0.000 0.783 139 A CB 0.670 19.642 19.000 -0.046 0.000 1.236 139 A HN 2.017 nan 8.150 nan 0.000 0.457 140 L N -0.853 120.269 121.223 -0.169 0.000 2.600 140 L HA 1.080 5.443 4.340 0.039 0.000 0.257 140 L C -0.018 176.802 176.870 -0.083 0.000 1.048 140 L CA -0.001 54.777 54.840 -0.104 0.000 0.869 140 L CB 1.347 43.321 42.059 -0.142 0.000 1.482 140 L HN 1.373 nan 8.230 nan 0.000 0.408 141 G N -1.470 107.409 108.800 0.132 0.000 2.494 141 G HA2 0.593 4.577 3.960 0.039 0.000 0.308 141 G HA3 0.593 4.577 3.960 0.039 0.000 0.308 141 G C -2.019 173.188 174.900 0.512 0.000 1.263 141 G CA -0.272 45.041 45.100 0.356 0.000 0.840 141 G HN 0.820 nan 8.290 nan 0.000 0.479 142 c N -0.666 118.209 118.600 0.458 0.000 2.783 142 c HA 0.703 5.296 4.570 0.039 0.000 0.312 142 c C -0.731 173.489 174.090 0.216 0.000 1.182 142 c CA -0.585 55.896 56.329 0.254 0.000 1.432 142 c CB 0.995 43.550 42.510 0.074 0.000 1.933 142 c HN 0.824 nan 8.230 nan 0.000 0.473 143 L N 4.088 125.427 121.223 0.194 0.000 2.272 143 L HA 0.724 5.087 4.340 0.039 0.000 0.289 143 L C -0.656 176.293 176.870 0.131 0.000 1.032 143 L CA 0.203 55.165 54.840 0.202 0.000 0.810 143 L CB 1.091 43.313 42.059 0.270 0.000 1.205 143 L HN 0.496 nan 8.230 nan 0.000 0.422 144 V N 5.649 125.640 119.914 0.129 0.000 2.293 144 V HA 0.469 4.612 4.120 0.039 0.000 0.275 144 V C -0.037 176.180 176.094 0.206 0.000 1.021 144 V CA -0.631 61.713 62.300 0.073 0.000 0.815 144 V CB 0.869 32.708 31.823 0.027 0.000 1.025 144 V HN 0.787 nan 8.190 nan 0.000 0.448 145 K N 3.047 123.541 120.400 0.155 0.000 2.259 145 K HA 0.526 4.869 4.320 0.039 0.000 0.252 145 K C -0.621 176.094 176.600 0.192 0.000 0.936 145 K CA -0.431 55.982 56.287 0.209 0.000 0.810 145 K CB 1.164 33.827 32.500 0.271 0.000 1.143 145 K HN 0.580 nan 8.250 nan 0.000 0.427 146 D N 2.362 122.843 120.400 0.135 0.000 2.760 146 D HA -0.218 4.445 4.640 0.039 0.000 0.244 146 D C -1.227 175.139 176.300 0.110 0.000 1.123 146 D CA 1.269 55.315 54.000 0.077 0.000 0.719 146 D CB -1.428 39.426 40.800 0.091 0.000 1.045 146 D HN 0.501 nan 8.370 nan 0.000 0.426 147 Y N -1.512 118.827 120.300 0.065 0.000 2.598 147 Y HA 0.824 5.398 4.550 0.039 0.000 0.340 147 Y C -0.918 175.124 175.900 0.236 0.000 1.038 147 Y CA -1.807 56.285 58.100 -0.012 0.000 1.100 147 Y CB 1.571 39.825 38.460 -0.344 0.000 1.281 147 Y HN -0.026 nan 8.280 nan 0.000 0.488 148 F N 2.810 122.886 119.950 0.210 0.000 2.654 148 F HA 0.621 5.172 4.527 0.040 0.000 0.314 148 F C -2.997 173.064 175.800 0.435 0.000 1.116 148 F CA -2.011 56.175 58.000 0.310 0.000 1.017 148 F CB 2.247 41.341 39.000 0.157 0.000 1.285 148 F HN 0.444 nan 8.300 nan 0.000 0.448 149 P HA 0.214 nan 4.420 nan 0.000 0.317 149 P C -0.924 176.350 177.300 -0.045 0.000 1.307 149 P CA -0.174 62.410 63.100 -0.861 0.000 0.749 149 P CB 0.855 32.070 31.700 -0.809 0.000 1.377 150 E N 0.170 120.207 120.200 -0.272 0.000 2.390 150 E HA 0.248 4.621 4.350 0.039 0.000 0.261 150 E C -1.884 174.672 176.600 -0.075 0.000 1.076 150 E CA -0.951 55.347 56.400 -0.170 0.000 0.905 150 E CB -0.052 29.410 29.700 -0.398 0.000 0.984 150 E HN 0.405 nan 8.360 nan 0.000 0.427 151 P HA 0.328 nan 4.420 nan 0.000 0.291 151 P C -0.936 176.359 177.300 -0.008 0.000 1.304 151 P CA -0.645 62.443 63.100 -0.020 0.000 0.929 151 P CB 1.468 33.142 31.700 -0.043 0.000 1.317 152 V N -3.271 116.580 119.914 -0.105 0.000 2.919 152 V HA 0.905 5.048 4.120 0.039 0.000 0.316 152 V C -0.206 175.825 176.094 -0.105 0.000 1.077 152 V CA -0.758 61.439 62.300 -0.171 0.000 0.977 152 V CB 1.177 32.736 31.823 -0.439 0.000 1.039 152 V HN 0.773 nan 8.190 nan 0.000 0.441 153 T N -0.187 114.310 114.554 -0.096 0.000 2.856 153 T HA 0.828 5.202 4.350 0.039 0.000 0.283 153 T C -0.734 173.912 174.700 -0.091 0.000 1.008 153 T CA -0.684 61.376 62.100 -0.068 0.000 0.997 153 T CB 1.528 70.364 68.868 -0.053 0.000 0.992 153 T HN 0.940 nan 8.240 nan 0.000 0.454 154 V N 2.813 122.684 119.914 -0.073 0.000 2.638 154 V HA 0.799 4.942 4.120 0.039 0.000 0.306 154 V C -0.047 175.988 176.094 -0.098 0.000 1.052 154 V CA -0.729 61.498 62.300 -0.122 0.000 0.885 154 V CB 1.790 33.561 31.823 -0.085 0.000 0.999 154 V HN 1.309 nan 8.190 nan 0.000 0.424 155 S N 2.585 118.175 115.700 -0.183 0.000 2.667 155 S HA 0.835 5.328 4.470 0.039 0.000 0.292 155 S C -1.794 172.657 174.600 -0.248 0.000 1.126 155 S CA -0.805 57.346 58.200 -0.082 0.000 0.881 155 S CB 1.982 65.160 63.200 -0.035 0.000 1.132 155 S HN 0.519 nan 8.310 nan 0.000 0.492 156 W N 0.783 122.094 121.300 0.019 0.000 2.702 156 W HA 0.562 5.246 4.660 0.040 0.000 0.331 156 W C -0.218 176.328 176.519 0.045 0.000 1.049 156 W CA -0.157 57.215 57.345 0.045 0.000 1.230 156 W CB 0.990 30.486 29.460 0.060 0.000 1.408 156 W HN 0.853 nan 8.180 nan 0.000 0.492 157 N N 1.874 120.707 118.700 0.221 0.000 2.725 157 N HA -0.234 4.529 4.740 0.039 0.000 0.251 157 N C 0.162 175.715 175.510 0.072 0.000 1.031 157 N CA 1.598 54.730 53.050 0.136 0.000 0.720 157 N CB -1.657 36.929 38.487 0.165 0.000 0.930 157 N HN 0.531 nan 8.380 nan 0.000 0.543 158 S N -2.873 112.844 115.700 0.029 0.000 3.521 158 S HA -0.158 4.335 4.470 0.039 0.000 0.328 158 S C 1.399 176.014 174.600 0.024 0.000 1.165 158 S CA 1.831 60.036 58.200 0.008 0.000 0.941 158 S CB -1.565 61.636 63.200 0.002 0.000 0.951 158 S HN 1.688 nan 8.310 nan 0.000 0.539 159 G N -0.518 108.313 108.800 0.052 0.000 2.194 159 G HA2 -0.108 3.875 3.960 0.039 0.000 0.236 159 G HA3 -0.108 3.875 3.960 0.039 0.000 0.236 159 G C 0.837 175.777 174.900 0.066 0.000 0.987 159 G CA 0.854 45.988 45.100 0.057 0.000 0.635 159 G HN 1.672 nan 8.290 nan 0.000 0.520 160 A N -0.804 122.059 122.820 0.072 0.000 2.014 160 A HA 0.553 4.896 4.320 0.039 0.000 0.218 160 A C 1.224 178.857 177.584 0.082 0.000 1.163 160 A CA 1.658 53.733 52.037 0.063 0.000 0.652 160 A CB 0.037 19.067 19.000 0.051 0.000 0.808 160 A HN 1.309 nan 8.150 nan 0.000 0.449 161 L N 1.072 122.375 121.223 0.134 0.000 2.262 161 L HA 0.470 4.833 4.340 0.039 0.000 0.288 161 L C 0.911 177.848 176.870 0.112 0.000 1.035 161 L CA 0.951 55.873 54.840 0.137 0.000 0.820 161 L CB 1.168 43.359 42.059 0.221 0.000 1.204 161 L HN 0.277 nan 8.230 nan 0.000 0.424 162 T N -1.232 113.348 114.554 0.043 0.000 2.980 162 T HA 0.227 4.601 4.350 0.039 0.000 0.252 162 T C 0.716 175.385 174.700 -0.052 0.000 0.962 162 T CA 0.118 62.226 62.100 0.013 0.000 0.932 162 T CB -0.119 68.759 68.868 0.017 0.000 1.188 162 T HN 0.432 nan 8.240 nan 0.000 0.500 163 S N 1.310 116.977 115.700 -0.055 0.000 2.549 163 S HA 0.479 4.972 4.470 0.039 0.000 0.283 163 S C 1.521 176.034 174.600 -0.145 0.000 1.320 163 S CA 0.408 58.557 58.200 -0.085 0.000 1.058 163 S CB 0.317 63.484 63.200 -0.054 0.000 0.882 163 S HN 1.148 nan 8.310 nan 0.000 0.498 164 G N 1.672 110.357 108.800 -0.191 0.000 2.168 164 G HA2 -0.241 3.743 3.960 0.039 0.000 0.263 164 G HA3 -0.241 3.743 3.960 0.039 0.000 0.263 164 G C 0.109 174.771 174.900 -0.397 0.000 0.977 164 G CA 0.115 45.061 45.100 -0.256 0.000 0.659 164 G HN 0.682 nan 8.290 nan 0.000 0.533 165 V N 2.158 121.833 119.914 -0.398 0.000 2.546 165 V HA 0.505 4.648 4.120 0.039 0.000 0.284 165 V C 0.219 175.991 176.094 -0.536 0.000 1.050 165 V CA -0.544 61.532 62.300 -0.374 0.000 0.981 165 V CB 1.392 33.122 31.823 -0.155 0.000 0.990 165 V HN 0.356 nan 8.190 nan 0.000 0.474 166 H N 2.225 121.207 119.070 -0.145 0.000 2.727 166 H HA 0.395 4.974 4.556 0.039 0.000 0.330 166 H C -0.508 174.651 175.328 -0.282 0.000 0.986 166 H CA -0.410 55.469 56.048 -0.282 0.000 1.251 166 H CB 1.972 31.460 29.762 -0.457 0.000 1.493 166 H HN 0.527 nan 8.280 nan 0.000 0.515 167 T N 5.137 119.617 114.554 -0.124 0.000 2.788 167 T HA 0.270 4.644 4.350 0.039 0.000 0.296 167 T C 0.334 174.975 174.700 -0.098 0.000 1.009 167 T CA -0.521 61.575 62.100 -0.007 0.000 0.949 167 T CB -0.005 68.908 68.868 0.075 0.000 0.946 167 T HN 0.182 nan 8.240 nan 0.000 0.453 168 F N 4.493 124.524 119.950 0.136 0.000 2.450 168 F HA 0.317 4.867 4.527 0.039 0.000 0.339 168 F C -1.366 174.497 175.800 0.104 0.000 1.146 168 F CA -1.947 56.118 58.000 0.108 0.000 1.267 168 F CB 0.055 39.114 39.000 0.098 0.000 1.178 168 F HN 0.333 nan 8.300 nan 0.000 0.585 169 P HA 0.160 nan 4.420 nan 0.000 0.269 169 P C -0.906 176.526 177.300 0.220 0.000 1.209 169 P CA -0.394 62.821 63.100 0.190 0.000 0.776 169 P CB 0.472 32.265 31.700 0.155 0.000 0.876 170 A N 2.583 125.522 122.820 0.199 0.000 2.407 170 A HA 0.372 4.715 4.320 0.039 0.000 0.248 170 A C -0.121 177.618 177.584 0.257 0.000 1.082 170 A CA -0.170 52.015 52.037 0.247 0.000 0.785 170 A CB 0.071 19.214 19.000 0.239 0.000 1.020 170 A HN 0.377 nan 8.150 nan 0.000 0.489 171 V N 2.819 122.880 119.914 0.244 0.000 2.495 171 V HA 0.303 4.446 4.120 0.039 0.000 0.298 171 V C -0.390 175.774 176.094 0.116 0.000 1.031 171 V CA -0.609 61.795 62.300 0.174 0.000 0.871 171 V CB 1.485 33.366 31.823 0.097 0.000 0.988 171 V HN 0.811 nan 8.190 nan 0.000 0.432 172 L N 5.600 126.829 121.223 0.010 0.000 2.313 172 L HA 0.395 4.758 4.340 0.039 0.000 0.282 172 L C 0.312 177.074 176.870 -0.180 0.000 1.092 172 L CA 0.589 55.240 54.840 -0.315 0.000 0.831 172 L CB 0.784 42.632 42.059 -0.351 0.000 1.159 172 L HN 0.720 nan 8.230 nan 0.000 0.442 173 Q N 1.991 121.675 119.800 -0.193 0.000 2.318 173 Q HA 0.238 4.601 4.340 0.039 0.000 0.222 173 Q C 1.259 177.192 176.000 -0.112 0.000 1.003 173 Q CA 0.218 55.955 55.803 -0.111 0.000 0.936 173 Q CB 0.759 29.448 28.738 -0.081 0.000 1.204 173 Q HN 0.802 nan 8.270 nan 0.000 0.524 174 S N -0.598 115.057 115.700 -0.075 0.000 2.469 174 S HA -0.169 4.324 4.470 0.039 0.000 0.238 174 S C 1.705 176.256 174.600 -0.082 0.000 0.998 174 S CA 1.113 59.272 58.200 -0.069 0.000 0.957 174 S CB -0.360 62.812 63.200 -0.047 0.000 0.764 174 S HN 0.659 nan 8.310 nan 0.000 0.514 175 S N 0.829 116.477 115.700 -0.087 0.000 2.515 175 S HA 0.342 4.835 4.470 0.039 0.000 0.231 175 S C 1.741 176.259 174.600 -0.138 0.000 0.987 175 S CA 0.550 58.694 58.200 -0.092 0.000 0.936 175 S CB -0.767 62.390 63.200 -0.072 0.000 0.766 175 S HN 1.315 nan 8.310 nan 0.000 0.528 176 G N 0.452 109.147 108.800 -0.175 0.000 2.175 176 G HA2 -0.205 3.778 3.960 0.039 0.000 0.244 176 G HA3 -0.205 3.778 3.960 0.039 0.000 0.244 176 G C -0.102 174.623 174.900 -0.291 0.000 0.982 176 G CA 0.236 45.186 45.100 -0.250 0.000 0.641 176 G HN 0.530 nan 8.290 nan 0.000 0.527 177 L N -0.240 120.846 121.223 -0.228 0.000 2.334 177 L HA 0.719 5.082 4.340 0.039 0.000 0.272 177 L C 0.419 177.090 176.870 -0.332 0.000 1.020 177 L CA -1.494 53.235 54.840 -0.185 0.000 0.812 177 L CB 1.020 43.031 42.059 -0.080 0.000 1.264 177 L HN 0.058 nan 8.230 nan 0.000 0.439 178 Y N 0.243 120.343 120.300 -0.334 0.000 2.354 178 Y HA 0.513 5.087 4.550 0.040 0.000 0.322 178 Y C 0.510 176.139 175.900 -0.451 0.000 1.253 178 Y CA -0.062 57.748 58.100 -0.484 0.000 1.272 178 Y CB 1.933 39.846 38.460 -0.911 0.000 1.255 178 Y HN 0.515 nan 8.280 nan 0.000 0.500 179 S N 1.909 117.632 115.700 0.037 0.000 2.550 179 S HA 0.834 5.327 4.470 0.039 0.000 0.270 179 S C -1.946 172.807 174.600 0.254 0.000 1.145 179 S CA -0.618 57.688 58.200 0.178 0.000 0.852 179 S CB 0.750 64.022 63.200 0.121 0.000 1.119 179 S HN 0.653 nan 8.310 nan 0.000 0.465 180 L N 0.271 121.669 121.223 0.291 0.000 2.720 180 L HA 0.917 5.281 4.340 0.039 0.000 0.261 180 L C -0.801 176.214 176.870 0.243 0.000 1.046 180 L CA -0.551 54.447 54.840 0.264 0.000 0.886 180 L CB 1.298 43.536 42.059 0.299 0.000 1.493 180 L HN 0.457 nan 8.230 nan 0.000 0.407 181 S N -0.141 115.726 115.700 0.278 0.000 2.566 181 S HA 0.834 5.327 4.470 0.039 0.000 0.298 181 S C -0.981 173.878 174.600 0.431 0.000 1.083 181 S CA -0.572 57.807 58.200 0.299 0.000 0.978 181 S CB 1.739 65.075 63.200 0.228 0.000 1.073 181 S HN 0.853 nan 8.310 nan 0.000 0.491 182 S N 1.586 117.520 115.700 0.391 0.000 2.502 182 S HA 0.784 5.277 4.470 0.039 0.000 0.304 182 S C -0.698 174.184 174.600 0.470 0.000 1.097 182 S CA -0.588 57.870 58.200 0.430 0.000 1.045 182 S CB 0.571 64.037 63.200 0.443 0.000 1.019 182 S HN 0.736 nan 8.310 nan 0.000 0.481 183 V N 2.250 122.353 119.914 0.316 0.000 3.126 183 V HA 1.018 5.162 4.120 0.039 0.000 0.314 183 V C -0.736 175.247 176.094 -0.185 0.000 1.138 183 V CA -0.699 61.670 62.300 0.115 0.000 1.034 183 V CB 1.493 33.441 31.823 0.208 0.000 1.075 183 V HN 0.792 nan 8.190 nan 0.000 0.442 184 V N 1.489 121.164 119.914 -0.398 0.000 3.048 184 V HA 0.807 4.951 4.120 0.039 0.000 0.303 184 V C -0.288 175.586 176.094 -0.368 0.000 1.214 184 V CA 0.515 62.511 62.300 -0.506 0.000 0.984 184 V CB 2.663 33.922 31.823 -0.940 0.000 1.054 184 V HN 1.522 nan 8.190 nan 0.000 0.430 185 T N 3.363 117.760 114.554 -0.262 0.000 2.824 185 T HA 0.832 5.205 4.350 0.039 0.000 0.280 185 T C -0.367 174.200 174.700 -0.221 0.000 0.995 185 T CA -0.208 61.772 62.100 -0.200 0.000 1.009 185 T CB 1.353 70.162 68.868 -0.099 0.000 0.955 185 T HN 1.585 nan 8.240 nan 0.000 0.452 186 V N -0.958 118.823 119.914 -0.223 0.000 3.141 186 V HA 0.815 4.958 4.120 0.039 0.000 0.312 186 V C -3.212 172.831 176.094 -0.084 0.000 1.157 186 V CA -3.391 58.804 62.300 -0.176 0.000 1.041 186 V CB 1.414 33.045 31.823 -0.320 0.000 1.071 186 V HN 0.610 nan 8.190 nan 0.000 0.441 187 P HA 0.234 nan 4.420 nan 0.000 0.267 187 P C 0.849 178.154 177.300 0.009 0.000 1.205 187 P CA 0.353 63.454 63.100 0.001 0.000 0.765 187 P CB 1.002 32.717 31.700 0.025 0.000 0.828 188 S N 1.198 116.898 115.700 -0.000 0.000 2.442 188 S HA -0.161 4.333 4.470 0.039 0.000 0.236 188 S C 1.718 176.335 174.600 0.028 0.000 1.007 188 S CA 1.350 59.555 58.200 0.007 0.000 0.965 188 S CB -1.076 62.124 63.200 0.001 0.000 0.773 188 S HN 0.538 nan 8.310 nan 0.000 0.504 189 S N 2.489 118.206 115.700 0.028 0.000 2.447 189 S HA -0.086 4.407 4.470 0.039 0.000 0.233 189 S C 1.885 176.513 174.600 0.048 0.000 1.006 189 S CA 0.924 59.144 58.200 0.032 0.000 0.957 189 S CB -0.790 62.424 63.200 0.024 0.000 0.773 189 S HN 0.742 nan 8.310 nan 0.000 0.507 190 S N 1.731 117.474 115.700 0.071 0.000 2.527 190 S HA 0.197 4.690 4.470 0.039 0.000 0.222 190 S C 1.700 176.382 174.600 0.137 0.000 0.985 190 S CA 0.078 58.340 58.200 0.103 0.000 0.921 190 S CB -0.808 62.488 63.200 0.160 0.000 0.772 190 S HN 0.523 nan 8.310 nan 0.000 0.529 191 L N 1.093 122.397 121.223 0.135 0.000 2.081 191 L HA -0.029 4.335 4.340 0.039 0.000 0.212 191 L C 2.763 179.696 176.870 0.105 0.000 1.080 191 L CA 1.416 56.347 54.840 0.153 0.000 0.754 191 L CB -0.982 41.141 42.059 0.106 0.000 0.893 191 L HN 0.573 nan 8.230 nan 0.000 0.433 192 G N -2.289 106.550 108.800 0.065 0.000 2.880 192 G HA2 -0.045 3.938 3.960 0.039 0.000 0.209 192 G HA3 -0.045 3.938 3.960 0.039 0.000 0.209 192 G C 1.459 176.374 174.900 0.026 0.000 1.157 192 G CA 0.615 45.741 45.100 0.043 0.000 0.779 192 G HN 0.201 nan 8.290 nan 0.000 0.539 193 T N -0.702 113.865 114.554 0.022 0.000 3.087 193 T HA 0.135 4.508 4.350 0.039 0.000 0.237 193 T C 0.824 175.497 174.700 -0.044 0.000 0.990 193 T CA 0.191 62.289 62.100 -0.003 0.000 1.160 193 T CB 0.160 69.030 68.868 0.003 0.000 0.923 193 T HN 0.259 nan 8.240 nan 0.000 0.442 194 Q N 3.105 122.860 119.800 -0.075 0.000 2.274 194 Q HA 0.334 4.697 4.340 0.039 0.000 0.256 194 Q C -0.316 175.440 176.000 -0.406 0.000 0.927 194 Q CA -0.299 55.361 55.803 -0.239 0.000 0.939 194 Q CB 0.807 29.382 28.738 -0.271 0.000 1.201 194 Q HN 0.426 nan 8.270 nan 0.000 0.426 195 T N 1.363 115.698 114.554 -0.366 0.000 2.913 195 T HA 0.495 4.869 4.350 0.039 0.000 0.287 195 T C -0.669 173.715 174.700 -0.525 0.000 1.008 195 T CA -0.342 61.588 62.100 -0.283 0.000 1.067 195 T CB 0.468 69.269 68.868 -0.112 0.000 0.996 195 T HN 0.495 nan 8.240 nan 0.000 0.513 196 Y N 0.834 121.212 120.300 0.129 0.000 2.329 196 Y HA 0.592 5.165 4.550 0.038 0.000 0.328 196 Y C -0.161 175.899 175.900 0.267 0.000 0.992 196 Y CA -1.123 57.117 58.100 0.234 0.000 1.151 196 Y CB 1.598 40.196 38.460 0.231 0.000 1.150 196 Y HN 0.567 nan 8.280 nan 0.000 0.450 197 I N 3.913 124.696 120.570 0.355 0.000 2.498 197 I HA 0.403 4.596 4.170 0.039 0.000 0.290 197 I C -0.612 175.409 176.117 -0.161 0.000 1.032 197 I CA -0.942 60.424 61.300 0.111 0.000 1.073 197 I CB 1.454 39.472 38.000 0.030 0.000 1.251 197 I HN 0.640 nan 8.210 nan 0.000 0.426 198 c N 2.687 120.974 118.600 -0.521 0.000 2.330 198 c HA 0.589 5.183 4.570 0.039 0.000 0.344 198 c C -0.205 173.572 174.090 -0.522 0.000 1.273 198 c CA -0.890 54.795 56.329 -1.074 0.000 1.879 198 c CB -0.493 41.188 42.510 -1.381 0.000 2.376 198 c HN 0.780 nan 8.230 nan 0.000 0.534 199 N N 1.788 120.220 118.700 -0.447 0.000 2.437 199 N HA 0.575 5.338 4.740 0.039 0.000 0.259 199 N C -1.025 174.341 175.510 -0.239 0.000 0.983 199 N CA -0.424 52.474 53.050 -0.254 0.000 0.937 199 N CB 1.685 40.069 38.487 -0.171 0.000 1.122 199 N HN 0.644 nan 8.380 nan 0.000 0.499 200 V N 2.623 122.421 119.914 -0.194 0.000 2.409 200 V HA 0.405 4.549 4.120 0.039 0.000 0.291 200 V C -0.608 175.412 176.094 -0.123 0.000 1.020 200 V CA -0.842 61.355 62.300 -0.172 0.000 0.848 200 V CB 1.212 32.923 31.823 -0.186 0.000 0.990 200 V HN 0.697 nan 8.190 nan 0.000 0.430 201 N N 2.793 121.431 118.700 -0.104 0.000 2.314 201 N HA 0.387 5.150 4.740 0.039 0.000 0.294 201 N C -1.038 174.449 175.510 -0.038 0.000 1.029 201 N CA -0.489 52.522 53.050 -0.066 0.000 0.845 201 N CB 2.110 40.559 38.487 -0.063 0.000 1.321 201 N HN 0.798 nan 8.380 nan 0.000 0.481 202 H N 2.354 121.346 119.070 -0.130 0.000 2.791 202 H HA 0.190 4.771 4.556 0.042 0.000 0.272 202 H C 0.316 175.602 175.328 -0.071 0.000 1.188 202 H CA -0.271 55.696 56.048 -0.134 0.000 1.436 202 H CB 0.770 30.447 29.762 -0.141 0.000 1.467 202 H HN 0.483 nan 8.280 nan 0.000 0.500 203 K N 2.859 123.089 120.400 -0.283 0.000 2.063 203 K HA -0.076 4.267 4.320 0.039 0.000 0.208 203 K C -1.053 175.381 176.600 -0.277 0.000 1.048 203 K CA 1.181 57.339 56.287 -0.216 0.000 0.928 203 K CB -0.599 31.812 32.500 -0.147 0.000 0.713 203 K HN 0.445 nan 8.250 nan 0.000 0.442 204 P HA -0.133 nan 4.420 nan 0.000 0.221 204 P C 0.839 178.050 177.300 -0.149 0.000 1.145 204 P CA 1.407 64.326 63.100 -0.303 0.000 0.795 204 P CB 0.086 31.590 31.700 -0.326 0.000 0.775 205 S N -3.468 112.159 115.700 -0.122 0.000 2.578 205 S HA 0.195 4.689 4.470 0.039 0.000 0.231 205 S C 0.562 175.191 174.600 0.047 0.000 0.994 205 S CA -0.378 57.873 58.200 0.085 0.000 0.956 205 S CB -1.040 62.335 63.200 0.292 0.000 0.870 205 S HN -0.071 nan 8.310 nan 0.000 0.494 206 N N 1.409 120.100 118.700 -0.015 0.000 2.714 206 N HA -0.134 4.629 4.740 0.039 0.000 0.252 206 N C -1.043 174.475 175.510 0.013 0.000 1.014 206 N CA 1.133 54.177 53.050 -0.010 0.000 0.735 206 N CB -1.494 36.989 38.487 -0.006 0.000 0.924 206 N HN 0.515 nan 8.380 nan 0.000 0.540 207 T N 1.010 115.586 114.554 0.037 0.000 2.829 207 T HA 0.423 4.796 4.350 0.039 0.000 0.282 207 T C 0.063 174.764 174.700 0.002 0.000 0.990 207 T CA -0.386 61.736 62.100 0.036 0.000 1.028 207 T CB 1.449 70.363 68.868 0.077 0.000 0.951 207 T HN 0.018 nan 8.240 nan 0.000 0.460 208 K N 2.606 122.995 120.400 -0.019 0.000 2.541 208 K HA 0.631 4.974 4.320 0.039 0.000 0.250 208 K C -1.550 175.019 176.600 -0.051 0.000 0.950 208 K CA -0.670 55.593 56.287 -0.039 0.000 0.805 208 K CB 2.334 34.812 32.500 -0.035 0.000 1.166 208 K HN 0.305 nan 8.250 nan 0.000 0.430 209 V N 2.708 122.576 119.914 -0.076 0.000 2.638 209 V HA 0.299 4.442 4.120 0.039 0.000 0.306 209 V C -1.030 175.000 176.094 -0.106 0.000 1.052 209 V CA -0.924 61.324 62.300 -0.087 0.000 0.885 209 V CB 2.120 33.879 31.823 -0.108 0.000 0.999 209 V HN 0.682 nan 8.190 nan 0.000 0.424 210 D N 3.835 124.181 120.400 -0.089 0.000 2.453 210 D HA 0.356 5.019 4.640 0.039 0.000 0.238 210 D C -0.492 175.759 176.300 -0.082 0.000 1.088 210 D CA -0.534 53.407 54.000 -0.099 0.000 0.854 210 D CB 2.410 43.169 40.800 -0.070 0.000 1.076 210 D HN 0.406 nan 8.370 nan 0.000 0.533 211 K N 1.994 122.330 120.400 -0.105 0.000 2.307 211 K HA 0.230 4.573 4.320 0.039 0.000 0.263 211 K C -0.487 176.106 176.600 -0.011 0.000 0.973 211 K CA -0.753 55.500 56.287 -0.056 0.000 0.846 211 K CB 1.269 33.729 32.500 -0.067 0.000 1.100 211 K HN 0.040 nan 8.250 nan 0.000 0.438 212 K N 3.273 123.691 120.400 0.031 0.000 2.322 212 K HA 0.251 4.594 4.320 0.039 0.000 0.283 212 K C -1.079 175.597 176.600 0.127 0.000 1.042 212 K CA -0.582 55.753 56.287 0.081 0.000 0.958 212 K CB 0.733 33.271 32.500 0.064 0.000 0.984 212 K HN 0.389 nan 8.250 nan 0.000 0.473 213 V N 5.977 126.016 119.914 0.209 0.000 2.347 213 V HA 0.245 4.388 4.120 0.039 0.000 0.280 213 V C -0.263 175.957 176.094 0.209 0.000 1.021 213 V CA -0.545 61.891 62.300 0.226 0.000 0.847 213 V CB 0.909 32.929 31.823 0.329 0.000 0.990 213 V HN 0.941 nan 8.190 nan 0.000 0.444 214 E N 5.551 125.841 120.200 0.151 0.000 2.359 214 E HA 0.648 5.021 4.350 0.039 0.000 0.266 214 E C -3.029 173.633 176.600 0.103 0.000 0.920 214 E CA -2.576 53.903 56.400 0.132 0.000 0.788 214 E CB 2.031 31.791 29.700 0.101 0.000 1.279 214 E HN 0.281 nan 8.360 nan 0.000 0.438 215 P HA 0.020 nan 4.420 nan 0.000 0.265 215 P C -0.656 176.678 177.300 0.057 0.000 1.193 215 P CA -0.091 63.049 63.100 0.066 0.000 0.765 215 P CB 0.378 32.113 31.700 0.058 0.000 0.823 216 K N 3.112 123.542 120.400 0.049 0.000 2.383 216 K HA 0.302 4.646 4.320 0.039 0.000 0.286 216 K C -0.118 176.502 176.600 0.035 0.000 1.051 216 K CA 0.535 56.848 56.287 0.043 0.000 0.974 216 K CB -0.393 32.129 32.500 0.037 0.000 0.968 216 K HN 0.540 nan 8.250 nan 0.000 0.475 217 S N 0.000 115.720 115.700 0.033 0.000 2.498 217 S HA 0.000 4.493 4.470 0.039 0.000 0.327 217 S CA 0.000 58.217 58.200 0.028 0.000 1.107 217 S CB 0.000 63.214 63.200 0.022 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517