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 2o5x_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGPE LKKPGETVKI ScKASGYMFT NYGMNWVKQA PGKALKWMGW DATA SEQUENCE IPYTGESTFA DDFKGRFAFF LETSATTAYL QLKNEDTATY FcARGTTIVM DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS TSGXXGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS SXGLYSLSSV VTVPSSXXSL DATA SEQUENCE XGTQTYIcNV NHKPSNTKVD KKVXXEP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.907 176.000 -0.155 0.000 1.003 1 Q CA 0.000 55.740 55.803 -0.104 0.000 1.022 1 Q CB 0.000 28.684 28.738 -0.090 0.000 1.108 2 V N 1.919 121.635 119.914 -0.329 0.000 2.572 2 V HA 0.236 4.356 4.120 0.001 0.000 0.291 2 V C -0.275 175.645 176.094 -0.291 0.000 1.039 2 V CA 0.427 62.498 62.300 -0.382 0.000 1.055 2 V CB 0.793 32.069 31.823 -0.912 0.000 0.969 2 V HN 0.644 nan 8.190 nan 0.000 0.482 3 Q N 4.111 123.859 119.800 -0.086 0.000 2.315 3 Q HA 0.603 4.943 4.340 0.001 0.000 0.273 3 Q C -1.853 174.168 176.000 0.035 0.000 1.053 3 Q CA -0.832 54.954 55.803 -0.029 0.000 0.817 3 Q CB 2.694 31.417 28.738 -0.025 0.000 1.326 3 Q HN 0.520 nan 8.270 nan 0.000 0.423 4 L N 2.171 123.422 121.223 0.047 0.000 2.372 4 L HA 0.497 4.838 4.340 0.001 0.000 0.274 4 L C -1.097 175.800 176.870 0.045 0.000 0.988 4 L CA -0.484 54.386 54.840 0.050 0.000 0.833 4 L CB 2.079 44.166 42.059 0.047 0.000 1.236 4 L HN 0.356 nan 8.230 nan 0.000 0.410 5 V N 3.310 123.238 119.914 0.024 0.000 2.378 5 V HA 0.458 4.579 4.120 0.001 0.000 0.288 5 V C -0.029 176.084 176.094 0.030 0.000 1.016 5 V CA -0.749 61.569 62.300 0.029 0.000 0.840 5 V CB 1.375 33.204 31.823 0.011 0.000 0.994 5 V HN 0.693 nan 8.190 nan 0.000 0.431 6 Q N 1.971 121.806 119.800 0.058 0.000 2.221 6 Q HA 0.500 4.840 4.340 0.001 0.000 0.242 6 Q C 0.504 176.545 176.000 0.068 0.000 0.940 6 Q CA -0.459 55.394 55.803 0.083 0.000 0.896 6 Q CB 1.723 30.533 28.738 0.121 0.000 1.226 6 Q HN 0.897 nan 8.270 nan 0.000 0.463 7 S N 0.010 115.759 115.700 0.082 0.000 2.617 7 S HA 0.412 4.883 4.470 0.001 0.000 0.259 7 S C 0.475 175.105 174.600 0.051 0.000 1.301 7 S CA -0.517 57.720 58.200 0.063 0.000 0.984 7 S CB 0.598 63.845 63.200 0.078 0.000 0.954 7 S HN 0.692 nan 8.310 nan 0.000 0.572 8 G N 0.194 109.010 108.800 0.027 0.000 2.580 8 G HA2 0.550 4.511 3.960 0.001 0.000 0.278 8 G HA3 0.550 4.511 3.960 0.001 0.000 0.278 8 G C -2.647 172.254 174.900 0.002 0.000 1.212 8 G CA -1.757 43.346 45.100 0.006 0.000 0.939 8 G HN 0.662 nan 8.290 nan 0.000 0.513 9 P HA 0.198 nan 4.420 nan 0.000 0.272 9 P C -0.798 176.480 177.300 -0.037 0.000 1.223 9 P CA 0.152 63.236 63.100 -0.027 0.000 0.784 9 P CB 1.218 32.882 31.700 -0.060 0.000 0.923 10 E N 1.207 121.395 120.200 -0.020 0.000 2.272 10 E HA 0.391 4.742 4.350 0.001 0.000 0.269 10 E C -0.963 175.623 176.600 -0.024 0.000 0.877 10 E CA -0.983 55.405 56.400 -0.020 0.000 0.755 10 E CB 2.454 32.155 29.700 0.002 0.000 1.192 10 E HN 0.282 nan 8.360 nan 0.000 0.422 11 L N 2.464 123.669 121.223 -0.031 0.000 2.296 11 L HA 0.455 4.795 4.340 0.001 0.000 0.286 11 L C -0.974 175.907 176.870 0.019 0.000 1.023 11 L CA -0.120 54.712 54.840 -0.014 0.000 0.812 11 L CB 0.685 42.726 42.059 -0.029 0.000 1.223 11 L HN 0.264 nan 8.230 nan 0.000 0.421 12 K N 4.161 124.585 120.400 0.040 0.000 2.477 12 K HA 0.470 4.791 4.320 0.001 0.000 0.255 12 K C -1.022 175.612 176.600 0.056 0.000 0.952 12 K CA -0.915 55.393 56.287 0.036 0.000 0.826 12 K CB 2.380 34.891 32.500 0.019 0.000 1.331 12 K HN 0.568 nan 8.250 nan 0.000 0.437 13 K N 1.641 122.068 120.400 0.045 0.000 2.126 13 K HA 0.312 4.633 4.320 0.001 0.000 0.257 13 K C -2.355 174.265 176.600 0.033 0.000 1.007 13 K CA -1.736 54.580 56.287 0.048 0.000 0.928 13 K CB 0.364 32.887 32.500 0.038 0.000 1.013 13 K HN 0.198 nan 8.250 nan 0.000 0.473 14 P HA 0.008 nan 4.420 nan 0.000 0.271 14 P C 0.398 177.701 177.300 0.005 0.000 1.216 14 P CA 0.536 63.650 63.100 0.023 0.000 0.771 14 P CB 0.698 32.416 31.700 0.029 0.000 0.864 15 G N 1.371 110.165 108.800 -0.010 0.000 2.234 15 G HA2 -0.210 3.750 3.960 0.001 0.000 0.235 15 G HA3 -0.210 3.750 3.960 0.001 0.000 0.235 15 G C 0.236 175.116 174.900 -0.034 0.000 0.997 15 G CA -0.254 44.832 45.100 -0.023 0.000 0.623 15 G HN 0.534 nan 8.290 nan 0.000 0.514 16 E N 0.279 120.462 120.200 -0.028 0.000 2.385 16 E HA 0.556 4.906 4.350 0.001 0.000 0.254 16 E C -0.171 176.394 176.600 -0.057 0.000 1.228 16 E CA 0.192 56.571 56.400 -0.035 0.000 0.956 16 E CB 0.569 30.258 29.700 -0.020 0.000 1.116 16 E HN 0.139 nan 8.360 nan 0.000 0.507 17 T N 0.566 115.083 114.554 -0.061 0.000 2.856 17 T HA 0.425 4.775 4.350 0.001 0.000 0.283 17 T C -1.162 173.496 174.700 -0.071 0.000 1.008 17 T CA -0.565 61.486 62.100 -0.081 0.000 0.997 17 T CB 1.566 70.385 68.868 -0.080 0.000 0.992 17 T HN 0.150 nan 8.240 nan 0.000 0.454 18 V N 2.834 122.696 119.914 -0.086 0.000 2.735 18 V HA 0.736 4.856 4.120 0.001 0.000 0.310 18 V C -1.137 174.912 176.094 -0.075 0.000 1.061 18 V CA -0.827 61.431 62.300 -0.071 0.000 0.913 18 V CB 1.954 33.737 31.823 -0.067 0.000 1.005 18 V HN 0.810 nan 8.190 nan 0.000 0.428 19 K N 5.929 126.306 120.400 -0.039 0.000 2.463 19 K HA 0.636 4.956 4.320 0.001 0.000 0.255 19 K C -1.377 175.260 176.600 0.062 0.000 0.942 19 K CA -0.552 55.739 56.287 0.006 0.000 0.814 19 K CB 1.503 34.001 32.500 -0.003 0.000 1.122 19 K HN 0.694 nan 8.250 nan 0.000 0.425 20 I N 3.056 123.657 120.570 0.051 0.000 2.392 20 I HA 0.230 4.401 4.170 0.001 0.000 0.295 20 I C 0.117 176.367 176.117 0.222 0.000 0.985 20 I CA -0.483 60.877 61.300 0.100 0.000 1.221 20 I CB 1.947 39.963 38.000 0.026 0.000 1.366 20 I HN 0.655 nan 8.210 nan 0.000 0.467 21 S N 4.494 120.322 115.700 0.212 0.000 2.621 21 S HA 0.644 5.115 4.470 0.001 0.000 0.302 21 S C -0.788 173.886 174.600 0.123 0.000 1.093 21 S CA -0.723 57.513 58.200 0.059 0.000 1.017 21 S CB 1.993 65.165 63.200 -0.047 0.000 1.077 21 S HN 0.763 nan 8.310 nan 0.000 0.517 22 c N 2.653 121.260 118.600 0.011 0.000 2.660 22 c HA 0.669 5.240 4.570 0.001 0.000 0.336 22 c C -0.768 173.278 174.090 -0.073 0.000 1.058 22 c CA -0.586 55.748 56.329 0.009 0.000 1.368 22 c CB -0.121 42.370 42.510 -0.033 0.000 1.884 22 c HN 1.067 nan 8.230 nan 0.000 0.454 23 K N 4.473 124.827 120.400 -0.076 0.000 2.284 23 K HA 0.699 5.019 4.320 0.001 0.000 0.287 23 K C -0.001 176.554 176.600 -0.076 0.000 1.081 23 K CA 0.180 56.398 56.287 -0.115 0.000 0.910 23 K CB 0.773 33.217 32.500 -0.092 0.000 1.088 23 K HN 0.823 nan 8.250 nan 0.000 0.478 24 A N 3.529 126.286 122.820 -0.104 0.000 2.303 24 A HA 0.693 5.014 4.320 0.001 0.000 0.317 24 A C -0.709 176.779 177.584 -0.160 0.000 1.149 24 A CA -0.309 51.713 52.037 -0.026 0.000 0.822 24 A CB 0.579 19.670 19.000 0.152 0.000 1.131 24 A HN 0.932 nan 8.150 nan 0.000 0.493 25 S N -0.309 115.329 115.700 -0.104 0.000 2.607 25 S HA 0.745 5.215 4.470 0.001 0.000 0.273 25 S C 0.354 174.917 174.600 -0.061 0.000 1.148 25 S CA 0.032 58.147 58.200 -0.142 0.000 0.833 25 S CB 1.165 64.308 63.200 -0.095 0.000 1.130 25 S HN 2.588 nan 8.310 nan 0.000 0.470 26 G N -0.094 108.666 108.800 -0.065 0.000 2.157 26 G HA2 -0.092 3.868 3.960 0.001 0.000 0.248 26 G HA3 -0.092 3.868 3.960 0.001 0.000 0.248 26 G C -0.320 174.641 174.900 0.101 0.000 0.979 26 G CA 0.826 45.929 45.100 0.004 0.000 0.650 26 G HN 2.089 nan 8.290 nan 0.000 0.529 27 Y N -3.991 116.281 120.300 -0.046 0.000 2.689 27 Y HA 0.769 5.320 4.550 0.001 0.000 0.333 27 Y C -0.317 175.645 175.900 0.103 0.000 1.208 27 Y CA -2.189 55.905 58.100 -0.010 0.000 1.055 27 Y CB 0.532 38.892 38.460 -0.167 0.000 1.304 27 Y HN 0.250 nan 8.280 nan 0.000 0.455 28 M N 3.643 123.428 119.600 0.308 0.000 2.628 28 M HA 0.163 4.644 4.480 0.001 0.000 0.326 28 M C 0.214 176.722 176.300 0.346 0.000 1.613 28 M CA -0.623 54.837 55.300 0.266 0.000 1.387 28 M CB -0.901 31.878 32.600 0.299 0.000 1.761 28 M HN 0.817 nan 8.290 nan 0.000 0.459 29 F N 2.993 122.888 119.950 -0.092 0.000 2.120 29 F HA -0.255 4.273 4.527 0.001 0.000 0.300 29 F C 2.057 177.988 175.800 0.219 0.000 1.095 29 F CA 2.661 60.603 58.000 -0.095 0.000 1.249 29 F CB -0.509 38.398 39.000 -0.154 0.000 0.995 29 F HN 0.666 nan 8.300 nan 0.000 0.480 30 T N -2.366 112.279 114.554 0.152 0.000 3.113 30 T HA -0.064 4.287 4.350 0.001 0.000 0.263 30 T C 1.306 176.134 174.700 0.213 0.000 1.143 30 T CA 1.014 63.148 62.100 0.056 0.000 1.090 30 T CB -0.512 68.376 68.868 0.032 0.000 0.922 30 T HN 0.211 nan 8.240 nan 0.000 0.521 31 N N 0.324 119.182 118.700 0.265 0.000 2.280 31 N HA 0.221 4.962 4.740 0.001 0.000 0.192 31 N C -1.018 174.346 175.510 -0.243 0.000 1.109 31 N CA 0.023 53.115 53.050 0.070 0.000 0.855 31 N CB 0.143 38.610 38.487 -0.033 0.000 0.974 31 N HN 0.531 nan 8.380 nan 0.000 0.482 32 Y N -0.901 119.459 120.300 0.099 0.000 2.553 32 Y HA 0.600 5.150 4.550 0.001 0.000 0.347 32 Y C 0.932 176.857 175.900 0.042 0.000 1.019 32 Y CA -1.498 56.622 58.100 0.032 0.000 1.032 32 Y CB 1.158 39.590 38.460 -0.047 0.000 1.284 32 Y HN -0.180 nan 8.280 nan 0.000 0.466 33 G N 0.788 109.730 108.800 0.237 0.000 2.572 33 G HA2 0.443 4.404 3.960 0.001 0.000 0.261 33 G HA3 0.443 4.404 3.960 0.001 0.000 0.261 33 G C -1.143 173.840 174.900 0.140 0.000 1.197 33 G CA -0.575 44.742 45.100 0.362 0.000 0.870 33 G HN 0.509 nan 8.290 nan 0.000 0.548 34 M N 1.543 121.196 119.600 0.089 0.000 2.125 34 M HA 0.290 4.771 4.480 0.001 0.000 0.321 34 M C -0.381 175.782 176.300 -0.228 0.000 0.983 34 M CA -0.412 54.802 55.300 -0.142 0.000 0.934 34 M CB 1.033 33.539 32.600 -0.157 0.000 1.542 34 M HN 0.488 nan 8.290 nan 0.000 0.424 35 N N 2.963 121.451 118.700 -0.353 0.000 2.466 35 N HA 0.461 5.202 4.740 0.001 0.000 0.294 35 N C -1.736 173.384 175.510 -0.650 0.000 1.129 35 N CA -0.233 52.606 53.050 -0.351 0.000 0.931 35 N CB 1.426 39.803 38.487 -0.184 0.000 1.193 35 N HN 0.561 nan 8.380 nan 0.000 0.500 36 W N 0.451 121.464 121.300 -0.478 0.000 2.785 36 W HA 0.515 5.176 4.660 0.001 0.000 0.333 36 W C -0.804 175.566 176.519 -0.248 0.000 1.062 36 W CA -0.591 56.584 57.345 -0.283 0.000 1.233 36 W CB 1.484 30.816 29.460 -0.213 0.000 1.413 36 W HN -0.016 nan 8.180 nan 0.000 0.489 37 V N 3.071 123.124 119.914 0.231 0.000 2.638 37 V HA 0.404 4.524 4.120 0.001 0.000 0.306 37 V C -0.404 175.884 176.094 0.324 0.000 1.052 37 V CA -1.522 60.918 62.300 0.234 0.000 0.885 37 V CB 1.784 33.838 31.823 0.385 0.000 0.999 37 V HN 0.429 nan 8.190 nan 0.000 0.424 38 K N 3.219 123.711 120.400 0.152 0.000 2.130 38 K HA 0.615 4.936 4.320 0.001 0.000 0.268 38 K C -0.724 175.925 176.600 0.081 0.000 0.983 38 K CA -0.540 55.742 56.287 -0.008 0.000 0.893 38 K CB 1.420 33.910 32.500 -0.016 0.000 1.066 38 K HN 0.771 nan 8.250 nan 0.000 0.450 39 Q N 2.982 122.770 119.800 -0.021 0.000 2.414 39 Q HA 0.367 4.708 4.340 0.001 0.000 0.256 39 Q C -1.463 174.528 176.000 -0.014 0.000 0.974 39 Q CA -0.581 55.268 55.803 0.077 0.000 0.723 39 Q CB 1.664 30.549 28.738 0.245 0.000 1.281 39 Q HN 0.781 nan 8.270 nan 0.000 0.470 40 A N 4.477 127.309 122.820 0.020 0.000 2.366 40 A HA 0.516 4.837 4.320 0.001 0.000 0.249 40 A C -2.314 175.298 177.584 0.046 0.000 1.084 40 A CA -1.095 50.958 52.037 0.027 0.000 0.794 40 A CB -0.121 18.920 19.000 0.067 0.000 1.034 40 A HN 0.576 nan 8.150 nan 0.000 0.491 41 P HA 0.234 nan 4.420 nan 0.000 0.263 41 P C 0.927 178.265 177.300 0.064 0.000 1.195 41 P CA 1.860 64.995 63.100 0.058 0.000 0.762 41 P CB 0.500 32.242 31.700 0.070 0.000 0.799 42 G N 1.537 110.374 108.800 0.062 0.000 2.168 42 G HA2 -0.236 3.724 3.960 0.001 0.000 0.263 42 G HA3 -0.236 3.724 3.960 0.001 0.000 0.263 42 G C 0.279 175.213 174.900 0.057 0.000 0.977 42 G CA 0.182 45.316 45.100 0.058 0.000 0.659 42 G HN 0.470 nan 8.290 nan 0.000 0.533 43 K N -0.111 120.326 120.400 0.063 0.000 2.303 43 K HA 0.865 5.185 4.320 0.001 0.000 0.233 43 K C 0.697 177.339 176.600 0.070 0.000 1.046 43 K CA -0.057 56.270 56.287 0.066 0.000 0.895 43 K CB 1.170 33.714 32.500 0.075 0.000 1.220 43 K HN 0.555 nan 8.250 nan 0.000 0.470 44 A N 0.668 123.532 122.820 0.074 0.000 2.272 44 A HA 0.457 4.777 4.320 0.001 0.000 0.275 44 A C -0.003 177.644 177.584 0.105 0.000 1.096 44 A CA -0.484 51.597 52.037 0.073 0.000 0.822 44 A CB -0.018 19.022 19.000 0.068 0.000 1.088 44 A HN 0.542 nan 8.150 nan 0.000 0.495 45 L N 0.951 122.237 121.223 0.105 0.000 2.397 45 L HA 0.273 4.613 4.340 0.001 0.000 0.271 45 L C 0.040 177.031 176.870 0.201 0.000 1.148 45 L CA 0.015 54.952 54.840 0.161 0.000 0.825 45 L CB 0.472 42.612 42.059 0.136 0.000 1.117 45 L HN 0.511 nan 8.230 nan 0.000 0.456 46 K N 3.146 123.690 120.400 0.241 0.000 2.545 46 K HA 0.159 4.480 4.320 0.001 0.000 0.252 46 K C -1.220 175.549 176.600 0.281 0.000 0.948 46 K CA -0.529 55.926 56.287 0.281 0.000 0.827 46 K CB 1.755 34.446 32.500 0.317 0.000 1.128 46 K HN 0.466 nan 8.250 nan 0.000 0.429 47 W N 5.169 126.551 121.300 0.137 0.000 2.303 47 W HA 0.065 4.726 4.660 0.001 0.000 0.318 47 W C 0.715 177.263 176.519 0.048 0.000 1.362 47 W CA 0.211 57.610 57.345 0.091 0.000 1.234 47 W CB 0.505 30.016 29.460 0.084 0.000 1.248 47 W HN 0.662 nan 8.180 nan 0.000 0.546 48 M N 4.558 123.806 119.600 -0.587 0.000 2.556 48 M HA 0.337 4.817 4.480 0.001 0.000 0.264 48 M C 1.067 176.997 176.300 -0.617 0.000 1.163 48 M CA 1.153 55.999 55.300 -0.757 0.000 1.186 48 M CB 0.058 32.160 32.600 -0.830 0.000 1.321 48 M HN 0.546 nan 8.290 nan 0.000 0.485 49 G N -0.470 107.585 108.800 -1.243 0.000 2.313 49 G HA2 0.332 4.292 3.960 0.001 0.000 0.296 49 G HA3 0.332 4.292 3.960 0.001 0.000 0.296 49 G C -2.655 171.877 174.900 -0.614 0.000 1.356 49 G CA -0.824 43.705 45.100 -0.952 0.000 0.833 49 G HN 0.331 nan 8.290 nan 0.000 0.552 50 W N -0.016 121.058 121.300 -0.376 0.000 3.083 50 W HA 0.836 5.497 4.660 0.001 0.000 0.333 50 W C -1.278 175.102 176.519 -0.231 0.000 1.217 50 W CA -1.384 55.755 57.345 -0.343 0.000 1.170 50 W CB 0.853 30.299 29.460 -0.024 0.000 1.437 50 W HN 0.821 nan 8.180 nan 0.000 0.557 51 I N 1.687 122.015 120.570 -0.403 0.000 4.412 51 I HA 0.608 4.779 4.170 0.001 0.000 0.217 51 I C -2.038 173.795 176.117 -0.474 0.000 1.248 51 I CA -2.058 58.979 61.300 -0.437 0.000 1.427 51 I CB 2.431 40.352 38.000 -0.131 0.000 1.430 51 I HN 0.215 nan 8.210 nan 0.000 0.486 52 P HA 0.124 nan 4.420 nan 0.000 0.510 52 P C -0.090 177.215 177.300 0.008 0.000 1.210 52 P CA -0.064 62.989 63.100 -0.078 0.000 2.225 52 P CB 0.642 32.132 31.700 -0.349 0.000 1.336 53 Y N 1.344 121.613 120.300 -0.051 0.000 2.314 53 Y HA -0.051 4.500 4.550 0.001 0.000 0.294 53 Y C 2.032 177.924 175.900 -0.013 0.000 1.119 53 Y CA 2.413 60.503 58.100 -0.017 0.000 1.179 53 Y CB -0.161 38.293 38.460 -0.010 0.000 1.025 53 Y HN -0.076 nan 8.280 nan 0.000 0.541 54 T N -4.918 109.732 114.554 0.161 0.000 3.001 54 T HA 0.340 4.691 4.350 0.001 0.000 0.251 54 T C 1.648 176.360 174.700 0.021 0.000 1.040 54 T CA 0.491 62.644 62.100 0.089 0.000 0.985 54 T CB 0.161 69.066 68.868 0.062 0.000 1.011 54 T HN 0.431 nan 8.240 nan 0.000 0.509 55 G N 1.453 110.250 108.800 -0.004 0.000 2.176 55 G HA2 -0.266 3.695 3.960 0.001 0.000 0.253 55 G HA3 -0.266 3.695 3.960 0.001 0.000 0.253 55 G C -0.152 174.718 174.900 -0.050 0.000 0.979 55 G CA 0.268 45.365 45.100 -0.006 0.000 0.641 55 G HN 0.891 nan 8.290 nan 0.000 0.530 56 E N 0.777 120.909 120.200 -0.112 0.000 2.283 56 E HA 0.618 4.969 4.350 0.001 0.000 0.278 56 E C -0.142 176.285 176.600 -0.288 0.000 1.027 56 E CA -0.249 56.060 56.400 -0.151 0.000 0.843 56 E CB 0.704 30.326 29.700 -0.130 0.000 1.062 56 E HN 0.123 nan 8.360 nan 0.000 0.401 57 S N 1.946 117.514 115.700 -0.220 0.000 2.578 57 S HA 0.506 4.976 4.470 0.001 0.000 0.301 57 S C -0.967 173.434 174.600 -0.331 0.000 1.091 57 S CA -0.603 57.415 58.200 -0.304 0.000 1.032 57 S CB 2.001 65.081 63.200 -0.200 0.000 1.064 57 S HN 0.540 nan 8.310 nan 0.000 0.508 58 T N 2.646 116.934 114.554 -0.444 0.000 2.928 58 T HA 0.570 4.920 4.350 0.001 0.000 0.296 58 T C -1.376 173.193 174.700 -0.218 0.000 1.000 58 T CA -0.311 61.709 62.100 -0.133 0.000 0.989 58 T CB 0.371 69.327 68.868 0.148 0.000 1.005 58 T HN 0.350 nan 8.240 nan 0.000 0.442 59 F N 1.619 121.689 119.950 0.200 0.000 2.492 59 F HA 0.746 5.273 4.527 0.001 0.000 0.327 59 F C 0.800 176.778 175.800 0.297 0.000 1.079 59 F CA -1.087 57.011 58.000 0.162 0.000 0.967 59 F CB 1.156 40.184 39.000 0.047 0.000 1.169 59 F HN 0.645 nan 8.300 nan 0.000 0.472 60 A N 1.171 124.313 122.820 0.536 0.000 2.346 60 A HA 0.184 4.505 4.320 0.001 0.000 0.252 60 A C 0.952 178.762 177.584 0.376 0.000 1.089 60 A CA -0.374 51.991 52.037 0.547 0.000 0.797 60 A CB 0.109 19.505 19.000 0.661 0.000 1.047 60 A HN 0.825 nan 8.150 nan 0.000 0.494 61 D N 0.222 120.770 120.400 0.247 0.000 2.149 61 D HA -0.127 4.514 4.640 0.001 0.000 0.198 61 D C 0.815 177.113 176.300 -0.003 0.000 0.990 61 D CA 1.751 55.822 54.000 0.118 0.000 0.839 61 D CB -0.158 40.694 40.800 0.086 0.000 0.948 61 D HN 0.584 nan 8.370 nan 0.000 0.460 62 D N -1.021 119.310 120.400 -0.115 0.000 2.350 62 D HA -0.071 4.570 4.640 0.001 0.000 0.216 62 D C 0.629 176.423 176.300 -0.844 0.000 0.968 62 D CA 0.433 54.127 54.000 -0.510 0.000 0.894 62 D CB -0.075 40.243 40.800 -0.804 0.000 0.909 62 D HN 0.280 nan 8.370 nan 0.000 0.520 63 F N 0.088 119.957 119.950 -0.135 0.000 2.735 63 F HA 0.272 4.800 4.527 0.001 0.000 0.308 63 F C 0.473 176.118 175.800 -0.258 0.000 1.112 63 F CA -0.528 57.211 58.000 -0.434 0.000 1.235 63 F CB 0.354 39.011 39.000 -0.571 0.000 1.027 63 F HN -0.436 nan 8.300 nan 0.000 0.528 64 K N 0.575 120.948 120.400 -0.045 0.000 2.258 64 K HA 0.575 4.896 4.320 0.001 0.000 0.284 64 K C 0.819 177.367 176.600 -0.087 0.000 1.051 64 K CA 0.435 56.636 56.287 -0.143 0.000 0.923 64 K CB 1.210 33.691 32.500 -0.032 0.000 1.046 64 K HN 0.334 nan 8.250 nan 0.000 0.474 65 G N 2.915 111.612 108.800 -0.172 0.000 2.793 65 G HA2 -0.220 3.741 3.960 0.001 0.000 0.197 65 G HA3 -0.220 3.741 3.960 0.001 0.000 0.197 65 G C 0.611 175.420 174.900 -0.152 0.000 2.112 65 G CA -0.633 44.398 45.100 -0.114 0.000 1.556 65 G HN 0.554 nan 8.290 nan 0.000 0.534 66 R N 0.132 120.554 120.500 -0.129 0.000 2.317 66 R HA 0.413 4.754 4.340 0.001 0.000 0.208 66 R C -0.313 175.597 176.300 -0.650 0.000 0.914 66 R CA 0.218 56.086 56.100 -0.386 0.000 1.060 66 R CB 0.118 30.114 30.300 -0.506 0.000 1.015 66 R HN 0.277 nan 8.270 nan 0.000 0.498 67 F N 0.391 120.142 119.950 -0.332 0.000 2.508 67 F HA 0.629 5.156 4.527 0.001 0.000 0.325 67 F C 0.125 175.576 175.800 -0.582 0.000 1.090 67 F CA -1.171 56.598 58.000 -0.384 0.000 0.945 67 F CB 1.809 40.623 39.000 -0.310 0.000 1.156 67 F HN -0.172 nan 8.300 nan 0.000 0.463 68 A N 2.224 124.858 122.820 -0.309 0.000 2.549 68 A HA 0.846 5.167 4.320 0.001 0.000 0.297 68 A C -1.997 175.296 177.584 -0.485 0.000 1.061 68 A CA -0.551 51.223 52.037 -0.439 0.000 0.690 68 A CB 0.976 19.703 19.000 -0.455 0.000 1.287 68 A HN 0.450 nan 8.150 nan 0.000 0.402 69 F N 0.756 120.508 119.950 -0.330 0.000 2.458 69 F HA 0.808 5.336 4.527 0.001 0.000 0.336 69 F C -0.514 174.996 175.800 -0.484 0.000 1.114 69 F CA -1.192 56.627 58.000 -0.302 0.000 0.987 69 F CB 1.367 40.284 39.000 -0.138 0.000 1.130 69 F HN 0.422 nan 8.300 nan 0.000 0.458 70 F N 2.213 122.383 119.950 0.367 0.000 2.611 70 F HA 0.790 5.318 4.527 0.001 0.000 0.324 70 F C -0.702 175.357 175.800 0.433 0.000 1.061 70 F CA -1.064 57.117 58.000 0.302 0.000 0.954 70 F CB 1.862 40.969 39.000 0.179 0.000 1.301 70 F HN 0.115 nan 8.300 nan 0.000 0.482 71 L N 0.804 122.375 121.223 0.580 0.000 2.422 71 L HA 0.480 4.820 4.340 0.001 0.000 0.264 71 L C -0.978 176.160 176.870 0.446 0.000 0.984 71 L CA -0.635 54.518 54.840 0.523 0.000 0.819 71 L CB 2.489 44.794 42.059 0.410 0.000 1.330 71 L HN 0.602 nan 8.230 nan 0.000 0.410 72 E N 0.730 121.177 120.200 0.412 0.000 2.346 72 E HA 0.221 4.572 4.350 0.001 0.000 0.239 72 E C 0.008 176.664 176.600 0.093 0.000 0.943 72 E CA -0.167 56.377 56.400 0.239 0.000 0.751 72 E CB 1.256 31.118 29.700 0.269 0.000 1.241 72 E HN 0.640 nan 8.360 nan 0.000 0.423 73 T N 0.750 115.393 114.554 0.149 0.000 2.746 73 T HA -0.187 4.163 4.350 0.001 0.000 0.267 73 T C 1.934 176.616 174.700 -0.029 0.000 1.039 73 T CA 1.768 63.955 62.100 0.144 0.000 1.142 73 T CB -0.058 68.947 68.868 0.228 0.000 0.866 73 T HN 0.521 nan 8.240 nan 0.000 0.444 74 S N 1.756 117.448 115.700 -0.013 0.000 2.419 74 S HA 0.005 4.476 4.470 0.001 0.000 0.235 74 S C 2.005 176.545 174.600 -0.100 0.000 1.019 74 S CA 0.913 59.087 58.200 -0.043 0.000 0.982 74 S CB -0.369 62.821 63.200 -0.017 0.000 0.789 74 S HN 0.502 nan 8.310 nan 0.000 0.490 75 A N 1.285 124.026 122.820 -0.131 0.000 2.387 75 A HA 0.435 4.755 4.320 0.001 0.000 0.234 75 A C 1.157 178.534 177.584 -0.345 0.000 1.253 75 A CA 0.528 52.466 52.037 -0.165 0.000 0.894 75 A CB -1.050 17.909 19.000 -0.069 0.000 0.963 75 A HN 1.304 nan 8.150 nan 0.000 0.508 76 T N -1.656 112.539 114.554 -0.599 0.000 3.558 76 T HA -0.182 4.168 4.350 0.001 0.000 0.391 76 T C 0.090 174.094 174.700 -1.160 0.000 0.766 76 T CA 1.218 62.513 62.100 -1.342 0.000 1.951 76 T CB -2.791 65.567 68.868 -0.851 0.000 1.743 76 T HN 0.522 nan 8.240 nan 0.000 0.688 77 T N 1.313 115.409 114.554 -0.763 0.000 2.841 77 T HA 0.759 5.109 4.350 0.001 0.000 0.283 77 T C 0.174 174.790 174.700 -0.141 0.000 1.000 77 T CA -0.147 61.714 62.100 -0.398 0.000 0.977 77 T CB 1.858 70.523 68.868 -0.339 0.000 0.979 77 T HN 0.914 nan 8.240 nan 0.000 0.446 78 A N 2.704 125.510 122.820 -0.023 0.000 2.325 78 A HA 0.857 5.178 4.320 0.001 0.000 0.333 78 A C -1.563 176.052 177.584 0.051 0.000 1.155 78 A CA -0.642 51.537 52.037 0.236 0.000 0.814 78 A CB 0.684 19.912 19.000 0.380 0.000 1.206 78 A HN 0.811 nan 8.150 nan 0.000 0.482 79 Y N 0.139 120.730 120.300 0.486 0.000 2.499 79 Y HA 0.584 5.134 4.550 0.001 0.000 0.347 79 Y C -0.420 175.505 175.900 0.043 0.000 0.987 79 Y CA -0.849 57.443 58.100 0.319 0.000 1.044 79 Y CB 2.196 40.833 38.460 0.296 0.000 1.245 79 Y HN 0.610 nan 8.280 nan 0.000 0.461 80 L N 3.304 124.365 121.223 -0.271 0.000 2.325 80 L HA 0.550 4.891 4.340 0.001 0.000 0.281 80 L C -0.872 175.894 176.870 -0.173 0.000 1.004 80 L CA -0.449 54.064 54.840 -0.546 0.000 0.823 80 L CB 1.590 42.780 42.059 -1.448 0.000 1.236 80 L HN 0.765 nan 8.230 nan 0.000 0.415 81 Q N 4.165 123.950 119.800 -0.025 0.000 2.301 81 Q HA 0.847 5.188 4.340 0.001 0.000 0.267 81 Q C -1.898 174.009 176.000 -0.155 0.000 1.035 81 Q CA -0.765 55.034 55.803 -0.008 0.000 0.856 81 Q CB 1.773 30.654 28.738 0.237 0.000 1.337 81 Q HN 0.821 nan 8.270 nan 0.000 0.450 82 L N 1.784 122.958 121.223 -0.082 0.000 2.545 82 L HA 0.544 4.885 4.340 0.001 0.000 0.258 82 L C -1.263 175.605 176.870 -0.004 0.000 0.942 82 L CA -0.682 54.130 54.840 -0.046 0.000 0.855 82 L CB 2.540 44.585 42.059 -0.024 0.000 1.374 82 L HN 0.630 nan 8.230 nan 0.000 0.411 83 K N 0.807 121.225 120.400 0.030 0.000 2.395 83 K HA 0.461 4.782 4.320 0.001 0.000 0.245 83 K C 0.109 176.759 176.600 0.083 0.000 1.017 83 K CA -0.887 55.431 56.287 0.051 0.000 0.852 83 K CB 1.875 34.407 32.500 0.054 0.000 1.311 83 K HN 0.433 nan 8.250 nan 0.000 0.452 84 N N 1.444 120.193 118.700 0.082 0.000 2.205 84 N HA -0.220 4.521 4.740 0.001 0.000 0.186 84 N C 1.382 176.962 175.510 0.117 0.000 1.015 84 N CA 1.285 54.394 53.050 0.098 0.000 0.862 84 N CB 0.103 38.641 38.487 0.084 0.000 0.986 84 N HN 0.625 nan 8.380 nan 0.000 0.429 85 E N 0.760 121.030 120.200 0.116 0.000 2.333 85 E HA -0.211 4.140 4.350 0.001 0.000 0.198 85 E C 0.339 177.059 176.600 0.200 0.000 1.007 85 E CA 1.077 57.560 56.400 0.138 0.000 0.845 85 E CB 0.003 29.775 29.700 0.120 0.000 0.766 85 E HN 0.357 nan 8.360 nan 0.000 0.507 86 D N 1.061 121.594 120.400 0.222 0.000 2.347 86 D HA -0.015 4.626 4.640 0.001 0.000 0.213 86 D C 0.037 176.531 176.300 0.323 0.000 0.985 86 D CA 0.531 54.727 54.000 0.326 0.000 0.879 86 D CB -0.017 40.939 40.800 0.260 0.000 0.919 86 D HN 0.052 nan 8.370 nan 0.000 0.526 87 T N 1.544 116.225 114.554 0.212 0.000 2.793 87 T HA 0.423 4.774 4.350 0.001 0.000 0.289 87 T C 0.215 174.987 174.700 0.120 0.000 0.956 87 T CA 0.110 62.313 62.100 0.172 0.000 1.177 87 T CB 0.509 69.462 68.868 0.142 0.000 0.897 87 T HN 0.157 nan 8.240 nan 0.000 0.533 88 A N 3.514 126.378 122.820 0.074 0.000 2.456 88 A HA 0.641 4.962 4.320 0.001 0.000 0.294 88 A C -0.392 177.078 177.584 -0.190 0.000 1.057 88 A CA -1.000 50.967 52.037 -0.117 0.000 0.623 88 A CB 0.792 19.587 19.000 -0.341 0.000 1.338 88 A HN 0.518 nan 8.150 nan 0.000 0.464 89 T N 1.078 115.465 114.554 -0.278 0.000 2.837 89 T HA 0.607 4.957 4.350 0.001 0.000 0.285 89 T C -1.339 173.039 174.700 -0.537 0.000 0.984 89 T CA 0.514 62.419 62.100 -0.325 0.000 1.049 89 T CB 0.098 68.765 68.868 -0.334 0.000 0.947 89 T HN 0.338 nan 8.240 nan 0.000 0.472 90 Y N 1.870 122.073 120.300 -0.162 0.000 2.341 90 Y HA 0.564 5.115 4.550 0.001 0.000 0.338 90 Y C -0.449 175.432 175.900 -0.032 0.000 0.965 90 Y CA -1.165 56.953 58.100 0.029 0.000 1.108 90 Y CB 1.056 39.627 38.460 0.185 0.000 1.180 90 Y HN 0.532 nan 8.280 nan 0.000 0.458 91 F N 2.437 122.633 119.950 0.409 0.000 2.469 91 F HA 0.534 5.061 4.527 0.001 0.000 0.332 91 F C 0.228 176.019 175.800 -0.015 0.000 1.103 91 F CA -1.256 56.906 58.000 0.270 0.000 0.979 91 F CB 0.986 40.243 39.000 0.429 0.000 1.137 91 F HN 0.533 nan 8.300 nan 0.000 0.463 92 c N 1.381 119.846 118.600 -0.226 0.000 2.398 92 c HA 0.977 5.548 4.570 0.001 0.000 0.364 92 c C -0.103 173.675 174.090 -0.520 0.000 1.219 92 c CA -0.762 55.032 56.329 -0.890 0.000 2.312 92 c CB 0.284 42.032 42.510 -1.269 0.000 2.428 92 c HN 1.069 nan 8.230 nan 0.000 0.564 93 A N 2.374 124.780 122.820 -0.691 0.000 2.488 93 A HA 0.711 5.032 4.320 0.001 0.000 0.295 93 A C -0.488 176.782 177.584 -0.523 0.000 1.045 93 A CA -0.573 51.005 52.037 -0.764 0.000 0.703 93 A CB 0.852 18.924 19.000 -1.546 0.000 1.271 93 A HN 1.046 nan 8.150 nan 0.000 0.400 94 R N 1.594 121.880 120.500 -0.356 0.000 2.442 94 R HA 0.410 4.751 4.340 0.001 0.000 0.291 94 R C 0.432 176.591 176.300 -0.235 0.000 1.069 94 R CA 0.501 56.449 56.100 -0.253 0.000 1.022 94 R CB 0.669 30.781 30.300 -0.312 0.000 0.976 94 R HN 0.907 nan 8.270 nan 0.000 0.443 95 G N 2.140 110.857 108.800 -0.138 0.000 2.350 95 G HA2 0.065 4.026 3.960 0.001 0.000 0.306 95 G HA3 0.065 4.026 3.960 0.001 0.000 0.306 95 G C -0.384 174.506 174.900 -0.017 0.000 1.094 95 G CA -0.325 44.693 45.100 -0.136 0.000 0.953 95 G HN 0.553 nan 8.290 nan 0.000 0.420 96 T N 1.748 116.286 114.554 -0.026 0.000 2.863 96 T HA 0.247 4.597 4.350 0.001 0.000 0.299 96 T C 1.920 176.580 174.700 -0.067 0.000 0.973 96 T CA 0.175 62.316 62.100 0.069 0.000 0.994 96 T CB -0.105 68.809 68.868 0.077 0.000 0.961 96 T HN 0.586 nan 8.240 nan 0.000 0.552 97 T N 2.873 117.360 114.554 -0.112 0.000 3.007 97 T HA -0.055 4.295 4.350 0.001 0.000 0.270 97 T C 1.857 176.474 174.700 -0.139 0.000 1.107 97 T CA 0.585 62.583 62.100 -0.170 0.000 1.118 97 T CB -0.431 68.334 68.868 -0.170 0.000 0.889 97 T HN 0.632 nan 8.240 nan 0.000 0.506 98 I N 1.421 121.925 120.570 -0.111 0.000 2.567 98 I HA -0.102 4.068 4.170 0.001 0.000 0.257 98 I C 1.930 177.997 176.117 -0.083 0.000 1.184 98 I CA 1.025 62.271 61.300 -0.090 0.000 1.451 98 I CB 0.094 38.053 38.000 -0.068 0.000 1.089 98 I HN 0.390 nan 8.210 nan 0.000 0.441 99 V N -3.004 116.856 119.914 -0.091 0.000 3.668 99 V HA 0.317 4.438 4.120 0.001 0.000 0.199 99 V C 0.810 176.829 176.094 -0.126 0.000 1.241 99 V CA -0.515 61.728 62.300 -0.095 0.000 1.308 99 V CB -0.399 31.377 31.823 -0.078 0.000 1.411 99 V HN -0.006 nan 8.190 nan 0.000 0.535 100 M N 3.109 122.617 119.600 -0.153 0.000 2.146 100 M HA 0.347 4.828 4.480 0.001 0.000 0.357 100 M C 0.399 176.602 176.300 -0.162 0.000 1.261 100 M CA -0.170 54.991 55.300 -0.230 0.000 1.106 100 M CB 1.282 33.651 32.600 -0.384 0.000 1.612 100 M HN 0.680 nan 8.290 nan 0.000 0.470 101 D N 1.826 122.086 120.400 -0.232 0.000 2.566 101 D HA -0.018 4.623 4.640 0.001 0.000 0.253 101 D C -0.297 175.767 176.300 -0.393 0.000 0.992 101 D CA 1.004 54.804 54.000 -0.333 0.000 0.940 101 D CB -0.028 40.498 40.800 -0.456 0.000 1.095 101 D HN 0.419 nan 8.370 nan 0.000 0.480 102 Y N -0.657 119.592 120.300 -0.085 0.000 2.352 102 Y HA 0.457 5.008 4.550 0.001 0.000 0.339 102 Y C -0.560 175.329 175.900 -0.018 0.000 0.992 102 Y CA -1.140 56.964 58.100 0.006 0.000 1.100 102 Y CB 1.238 39.641 38.460 -0.095 0.000 1.192 102 Y HN -0.120 nan 8.280 nan 0.000 0.458 103 W N 1.213 122.536 121.300 0.038 0.000 2.627 103 W HA 0.676 5.337 4.660 0.001 0.000 0.339 103 W C 0.496 177.045 176.519 0.049 0.000 1.058 103 W CA -1.168 56.174 57.345 -0.006 0.000 1.223 103 W CB 1.208 30.614 29.460 -0.090 0.000 1.389 103 W HN 0.690 nan 8.180 nan 0.000 0.541 104 G N 1.204 110.168 108.800 0.275 0.000 2.653 104 G HA2 0.194 4.154 3.960 0.001 0.000 0.265 104 G HA3 0.194 4.154 3.960 0.001 0.000 0.265 104 G C 0.595 175.720 174.900 0.375 0.000 1.237 104 G CA -0.359 44.887 45.100 0.244 0.000 0.946 104 G HN 0.520 nan 8.290 nan 0.000 0.522 105 Q N -0.302 119.659 119.800 0.268 0.000 2.425 105 Q HA 0.264 4.605 4.340 0.001 0.000 0.204 105 Q C 0.783 176.954 176.000 0.286 0.000 0.933 105 Q CA 0.893 56.860 55.803 0.273 0.000 0.939 105 Q CB -0.206 28.622 28.738 0.150 0.000 1.044 105 Q HN 1.823 nan 8.270 nan 0.000 0.513 106 G N 0.368 109.274 108.800 0.177 0.000 2.719 106 G HA2 -0.134 3.827 3.960 0.001 0.000 0.686 106 G HA3 -0.134 3.827 3.960 0.001 0.000 0.686 106 G C -0.952 173.887 174.900 -0.101 0.000 1.201 106 G CA -0.265 44.670 45.100 -0.276 0.000 0.768 106 G HN 0.203 nan 8.290 nan 0.000 0.629 107 T N 0.936 115.445 114.554 -0.074 0.000 2.841 107 T HA 0.624 4.975 4.350 0.001 0.000 0.285 107 T C 0.301 175.024 174.700 0.039 0.000 0.991 107 T CA 0.251 62.371 62.100 0.033 0.000 0.966 107 T CB 1.642 70.589 68.868 0.131 0.000 0.962 107 T HN 1.272 nan 8.240 nan 0.000 0.438 108 S N 2.920 118.629 115.700 0.015 0.000 2.465 108 S HA 0.507 4.977 4.470 0.001 0.000 0.279 108 S C -0.262 174.382 174.600 0.073 0.000 1.201 108 S CA -0.526 57.689 58.200 0.025 0.000 1.053 108 S CB 0.053 63.245 63.200 -0.015 0.000 0.953 108 S HN 0.482 nan 8.310 nan 0.000 0.488 109 V N 5.565 125.567 119.914 0.147 0.000 2.448 109 V HA 0.458 4.578 4.120 0.001 0.000 0.295 109 V C 0.051 176.218 176.094 0.120 0.000 1.025 109 V CA -0.611 61.777 62.300 0.147 0.000 0.859 109 V CB 1.929 33.897 31.823 0.242 0.000 0.988 109 V HN 0.932 nan 8.190 nan 0.000 0.431 110 T N 4.466 119.059 114.554 0.065 0.000 2.770 110 T HA 0.499 4.850 4.350 0.001 0.000 0.283 110 T C -0.321 174.434 174.700 0.091 0.000 0.988 110 T CA -0.347 61.794 62.100 0.068 0.000 0.957 110 T CB 1.504 70.361 68.868 -0.019 0.000 0.930 110 T HN 0.338 nan 8.240 nan 0.000 0.443 111 V N 3.418 123.406 119.914 0.124 0.000 2.383 111 V HA 0.754 4.875 4.120 0.001 0.000 0.275 111 V C 0.221 176.407 176.094 0.153 0.000 1.036 111 V CA -0.359 62.012 62.300 0.119 0.000 0.889 111 V CB 1.116 33.001 31.823 0.104 0.000 0.985 111 V HN 0.928 nan 8.190 nan 0.000 0.459 112 S N 2.563 118.359 115.700 0.161 0.000 2.543 112 S HA 0.316 4.787 4.470 0.001 0.000 0.274 112 S C 0.799 175.490 174.600 0.152 0.000 1.149 112 S CA 0.089 58.410 58.200 0.203 0.000 0.866 112 S CB 2.036 65.483 63.200 0.411 0.000 1.111 112 S HN 0.957 nan 8.310 nan 0.000 0.457 113 S N 2.386 118.146 115.700 0.100 0.000 2.489 113 S HA 0.325 4.795 4.470 0.001 0.000 0.228 113 S C 0.930 175.570 174.600 0.066 0.000 0.995 113 S CA 0.402 58.640 58.200 0.064 0.000 0.934 113 S CB -0.386 62.831 63.200 0.029 0.000 0.771 113 S HN 1.198 nan 8.310 nan 0.000 0.522 114 A N 1.628 124.492 122.820 0.073 0.000 2.340 114 A HA 0.643 4.964 4.320 0.001 0.000 0.268 114 A C 0.450 178.146 177.584 0.186 0.000 1.100 114 A CA -0.480 51.577 52.037 0.032 0.000 0.803 114 A CB 0.377 19.236 19.000 -0.235 0.000 1.043 114 A HN 0.322 nan 8.150 nan 0.000 0.488 115 S N 0.256 116.039 115.700 0.138 0.000 2.592 115 S HA 0.312 4.783 4.470 0.001 0.000 0.271 115 S C 0.756 175.532 174.600 0.293 0.000 1.326 115 S CA -0.118 58.187 58.200 0.176 0.000 1.024 115 S CB 0.760 64.024 63.200 0.107 0.000 0.921 115 S HN 0.873 nan 8.310 nan 0.000 0.527 116 T N 2.425 117.138 114.554 0.264 0.000 2.900 116 T HA 0.153 4.504 4.350 0.001 0.000 0.307 116 T C -0.378 174.496 174.700 0.291 0.000 1.065 116 T CA 0.066 62.352 62.100 0.311 0.000 1.105 116 T CB 0.070 69.050 68.868 0.187 0.000 0.979 116 T HN 0.339 nan 8.240 nan 0.000 0.544 117 K N 2.537 123.149 120.400 0.353 0.000 2.507 117 K HA 0.447 4.768 4.320 0.001 0.000 0.252 117 K C -0.014 176.730 176.600 0.240 0.000 0.943 117 K CA -0.570 55.869 56.287 0.253 0.000 0.808 117 K CB 1.587 34.222 32.500 0.226 0.000 1.142 117 K HN 0.846 nan 8.250 nan 0.000 0.426 118 G N 4.189 113.097 108.800 0.179 0.000 2.476 118 G HA2 0.355 4.315 3.960 0.001 0.000 0.269 118 G HA3 0.355 4.315 3.960 0.001 0.000 0.269 118 G C -2.384 172.534 174.900 0.030 0.000 1.195 118 G CA -0.835 44.337 45.100 0.120 0.000 0.843 118 G HN 0.332 nan 8.290 nan 0.000 0.545 119 P HA 0.263 nan 4.420 nan 0.000 0.276 119 P C -0.399 176.845 177.300 -0.093 0.000 1.244 119 P CA -0.406 62.673 63.100 -0.035 0.000 0.801 119 P CB 1.469 33.068 31.700 -0.170 0.000 1.006 120 S N 0.151 115.775 115.700 -0.127 0.000 2.508 120 S HA 0.404 4.875 4.470 0.001 0.000 0.284 120 S C -0.095 174.137 174.600 -0.613 0.000 1.192 120 S CA -0.584 57.391 58.200 -0.374 0.000 1.070 120 S CB 0.735 63.727 63.200 -0.347 0.000 1.004 120 S HN 0.200 nan 8.310 nan 0.000 0.493 121 V N 4.168 123.660 119.914 -0.702 0.000 2.448 121 V HA 0.549 4.670 4.120 0.001 0.000 0.295 121 V C -1.129 174.600 176.094 -0.609 0.000 1.025 121 V CA -0.573 61.419 62.300 -0.512 0.000 0.859 121 V CB 0.678 32.340 31.823 -0.268 0.000 0.988 121 V HN 0.724 nan 8.190 nan 0.000 0.431 122 F N 5.642 125.611 119.950 0.031 0.000 2.532 122 F HA 0.649 5.177 4.527 0.001 0.000 0.321 122 F C -2.186 173.649 175.800 0.058 0.000 1.089 122 F CA -2.898 55.127 58.000 0.041 0.000 0.926 122 F CB 2.015 41.042 39.000 0.045 0.000 1.168 122 F HN 0.280 nan 8.300 nan 0.000 0.459 123 P HA 0.235 nan 4.420 nan 0.000 0.275 123 P C -0.947 176.465 177.300 0.186 0.000 1.227 123 P CA -0.151 63.068 63.100 0.198 0.000 0.781 123 P CB 1.177 32.975 31.700 0.164 0.000 0.906 124 L N 2.430 123.766 121.223 0.188 0.000 2.272 124 L HA 0.450 4.791 4.340 0.001 0.000 0.284 124 L C 0.895 177.835 176.870 0.118 0.000 1.045 124 L CA -0.829 54.098 54.840 0.144 0.000 0.842 124 L CB 0.820 42.970 42.059 0.152 0.000 1.224 124 L HN 0.379 nan 8.230 nan 0.000 0.430 125 A N 5.576 128.450 122.820 0.089 0.000 2.440 125 A HA 0.502 4.823 4.320 0.001 0.000 0.251 125 A C -2.157 175.456 177.584 0.047 0.000 1.089 125 A CA -1.198 50.884 52.037 0.075 0.000 0.779 125 A CB -0.319 18.719 19.000 0.064 0.000 1.022 125 A HN 0.453 nan 8.150 nan 0.000 0.492 126 P HA -0.089 nan 4.420 nan 0.000 0.259 126 P C 1.117 178.421 177.300 0.007 0.000 1.155 126 P CA 1.073 64.175 63.100 0.003 0.000 0.759 126 P CB 0.520 32.227 31.700 0.012 0.000 0.753 127 S N 1.773 117.469 115.700 -0.006 0.000 2.419 127 S HA -0.101 4.370 4.470 0.001 0.000 0.235 127 S C 0.819 175.420 174.600 0.000 0.000 1.019 127 S CA 1.148 59.347 58.200 -0.002 0.000 0.982 127 S CB -0.513 62.682 63.200 -0.008 0.000 0.789 127 S HN 0.592 nan 8.310 nan 0.000 0.490 128 S N -0.485 115.214 115.700 -0.002 0.000 2.704 128 S HA 0.735 5.206 4.470 0.001 0.000 0.296 128 S C -0.896 173.710 174.600 0.010 0.000 1.138 128 S CA -1.091 57.111 58.200 0.003 0.000 0.875 128 S CB 1.729 64.928 63.200 -0.001 0.000 1.151 128 S HN 0.291 nan 8.310 nan 0.000 0.500 129 K N 0.090 120.497 120.400 0.013 0.000 2.090 129 K HA 0.549 4.870 4.320 0.001 0.000 0.250 129 K C 1.057 177.669 176.600 0.020 0.000 1.004 129 K CA -0.275 56.023 56.287 0.018 0.000 0.919 129 K CB 0.633 33.143 32.500 0.017 0.000 1.045 129 K HN 0.559 nan 8.250 nan 0.000 0.471 130 S N 0.035 115.750 115.700 0.026 0.000 2.419 130 S HA -0.118 4.352 4.470 0.001 0.000 0.235 130 S C 1.102 175.714 174.600 0.020 0.000 1.019 130 S CA 1.764 59.980 58.200 0.027 0.000 0.982 130 S CB -0.304 62.915 63.200 0.031 0.000 0.789 130 S HN 0.798 nan 8.310 nan 0.000 0.490 131 T N 1.588 116.152 114.554 0.016 0.000 3.067 131 T HA 0.096 4.447 4.350 0.001 0.000 0.257 131 T C 1.130 175.836 174.700 0.010 0.000 1.105 131 T CA 0.333 62.441 62.100 0.013 0.000 1.104 131 T CB -0.077 68.798 68.868 0.011 0.000 0.925 131 T HN 0.503 nan 8.240 nan 0.000 0.498 132 S N 0.866 116.572 115.700 0.009 0.000 2.661 132 S HA 0.639 5.109 4.470 0.001 0.000 0.265 132 S C 0.682 175.285 174.600 0.006 0.000 1.225 132 S CA -0.774 57.430 58.200 0.007 0.000 0.986 132 S CB 0.764 63.968 63.200 0.005 0.000 1.008 132 S HN 0.401 nan 8.310 nan 0.000 0.565 137 T N 0.789 115.334 114.554 -0.016 0.000 2.829 137 T HA 0.761 5.112 4.350 0.001 0.000 0.280 137 T C -0.160 174.519 174.700 -0.035 0.000 0.999 137 T CA 0.375 62.458 62.100 -0.029 0.000 0.983 137 T CB 1.598 70.450 68.868 -0.028 0.000 0.968 137 T HN 1.267 nan 8.240 nan 0.000 0.446 138 A N 1.845 124.631 122.820 -0.057 0.000 2.355 138 A HA 0.921 5.242 4.320 0.001 0.000 0.324 138 A C -0.269 177.254 177.584 -0.102 0.000 1.117 138 A CA -0.906 51.092 52.037 -0.065 0.000 0.785 138 A CB 1.055 20.017 19.000 -0.063 0.000 1.254 138 A HN 1.069 nan 8.150 nan 0.000 0.453 139 A N 0.962 123.733 122.820 -0.081 0.000 2.325 139 A HA 0.808 5.128 4.320 0.001 0.000 0.333 139 A C -0.516 177.005 177.584 -0.106 0.000 1.155 139 A CA -0.403 51.574 52.037 -0.099 0.000 0.814 139 A CB 0.431 19.410 19.000 -0.036 0.000 1.206 139 A HN 1.898 nan 8.150 nan 0.000 0.482 140 L N -0.738 120.386 121.223 -0.164 0.000 2.403 140 L HA 1.085 5.425 4.340 0.001 0.000 0.253 140 L C 0.022 176.856 176.870 -0.060 0.000 1.045 140 L CA -0.110 54.669 54.840 -0.102 0.000 0.845 140 L CB 1.467 43.434 42.059 -0.154 0.000 1.447 140 L HN 1.230 nan 8.230 nan 0.000 0.411 141 G N -1.481 107.413 108.800 0.157 0.000 2.554 141 G HA2 0.582 4.543 3.960 0.001 0.000 0.306 141 G HA3 0.582 4.543 3.960 0.001 0.000 0.306 141 G C -2.072 173.127 174.900 0.499 0.000 1.320 141 G CA -0.426 44.914 45.100 0.401 0.000 0.800 141 G HN 0.795 nan 8.290 nan 0.000 0.481 142 c N -0.426 118.430 118.600 0.426 0.000 2.535 142 c HA 0.674 5.244 4.570 0.001 0.000 0.319 142 c C -0.576 173.632 174.090 0.197 0.000 1.171 142 c CA -0.591 55.870 56.329 0.220 0.000 1.394 142 c CB 0.730 43.249 42.510 0.015 0.000 1.990 142 c HN 0.811 nan 8.230 nan 0.000 0.466 143 L N 4.817 126.157 121.223 0.195 0.000 2.264 143 L HA 0.702 5.042 4.340 0.001 0.000 0.289 143 L C -0.578 176.382 176.870 0.149 0.000 1.044 143 L CA 0.263 55.228 54.840 0.208 0.000 0.807 143 L CB 1.118 43.340 42.059 0.271 0.000 1.192 143 L HN 0.489 nan 8.230 nan 0.000 0.425 144 V N 6.026 126.019 119.914 0.132 0.000 2.293 144 V HA 0.423 4.543 4.120 0.001 0.000 0.275 144 V C 0.004 176.219 176.094 0.202 0.000 1.021 144 V CA -0.625 61.711 62.300 0.061 0.000 0.815 144 V CB 0.843 32.656 31.823 -0.017 0.000 1.025 144 V HN 0.754 nan 8.190 nan 0.000 0.448 145 K N 3.148 123.652 120.400 0.172 0.000 2.221 145 K HA 0.486 4.807 4.320 0.001 0.000 0.258 145 K C -0.890 175.852 176.600 0.236 0.000 0.944 145 K CA -0.485 55.947 56.287 0.242 0.000 0.823 145 K CB 0.985 33.668 32.500 0.304 0.000 1.113 145 K HN 0.614 nan 8.250 nan 0.000 0.431 146 D N 2.305 122.819 120.400 0.190 0.000 3.026 146 D HA -0.197 4.444 4.640 0.001 0.000 0.248 146 D C -1.413 174.973 176.300 0.143 0.000 1.100 146 D CA 1.239 55.302 54.000 0.104 0.000 0.855 146 D CB -1.316 39.548 40.800 0.106 0.000 1.011 146 D HN 0.511 nan 8.370 nan 0.000 0.423 147 Y N -1.418 118.925 120.300 0.072 0.000 2.638 147 Y HA 0.836 5.387 4.550 0.001 0.000 0.339 147 Y C -1.174 174.882 175.900 0.260 0.000 1.084 147 Y CA -1.830 56.275 58.100 0.008 0.000 1.068 147 Y CB 1.545 39.802 38.460 -0.338 0.000 1.294 147 Y HN -0.016 nan 8.280 nan 0.000 0.480 148 F N 2.992 123.073 119.950 0.217 0.000 2.654 148 F HA 0.692 5.219 4.527 0.001 0.000 0.314 148 F C -3.186 172.878 175.800 0.440 0.000 1.116 148 F CA -2.150 56.029 58.000 0.298 0.000 1.017 148 F CB 2.369 41.460 39.000 0.151 0.000 1.285 148 F HN 0.457 nan 8.300 nan 0.000 0.448 149 P HA 0.244 nan 4.420 nan 0.000 0.310 149 P C -0.932 176.412 177.300 0.074 0.000 1.309 149 P CA -0.250 62.462 63.100 -0.647 0.000 0.769 149 P CB 1.254 32.427 31.700 -0.879 0.000 1.327 150 E N 0.205 120.330 120.200 -0.125 0.000 2.392 150 E HA 0.217 4.567 4.350 0.001 0.000 0.259 150 E C -1.793 174.794 176.600 -0.021 0.000 1.108 150 E CA -1.006 55.361 56.400 -0.056 0.000 0.916 150 E CB -0.087 29.430 29.700 -0.306 0.000 0.989 150 E HN 0.420 nan 8.360 nan 0.000 0.432 151 P HA 0.240 nan 4.420 nan 0.000 0.287 151 P C -0.781 176.556 177.300 0.062 0.000 1.292 151 P CA -0.562 62.554 63.100 0.026 0.000 0.879 151 P CB 1.273 32.965 31.700 -0.014 0.000 1.214 152 V N -2.705 117.184 119.914 -0.041 0.000 2.769 152 V HA 0.857 4.978 4.120 0.001 0.000 0.312 152 V C -0.087 175.953 176.094 -0.091 0.000 1.058 152 V CA -0.716 61.507 62.300 -0.129 0.000 0.952 152 V CB 1.147 32.724 31.823 -0.409 0.000 1.019 152 V HN 0.764 nan 8.190 nan 0.000 0.445 153 T N 0.391 114.893 114.554 -0.088 0.000 2.829 153 T HA 0.841 5.192 4.350 0.001 0.000 0.280 153 T C -0.459 174.183 174.700 -0.097 0.000 0.999 153 T CA -0.566 61.492 62.100 -0.069 0.000 0.983 153 T CB 1.433 70.272 68.868 -0.048 0.000 0.968 153 T HN 0.810 nan 8.240 nan 0.000 0.446 163 S N -0.129 115.598 115.700 0.045 0.000 3.614 163 S HA -0.150 4.321 4.470 0.001 0.000 0.360 163 S C 1.318 175.938 174.600 0.032 0.000 1.023 163 S CA 1.738 59.949 58.200 0.019 0.000 1.114 163 S CB -1.387 61.819 63.200 0.009 0.000 0.907 163 S HN 1.101 nan 8.310 nan 0.000 0.470 164 G N -0.413 108.422 108.800 0.058 0.000 2.225 164 G HA2 -0.209 3.752 3.960 0.001 0.000 0.254 164 G HA3 -0.209 3.752 3.960 0.001 0.000 0.254 164 G C 0.873 175.813 174.900 0.066 0.000 0.988 164 G CA 0.897 46.033 45.100 0.060 0.000 0.625 164 G HN 1.725 nan 8.290 nan 0.000 0.527 165 A N -0.920 121.942 122.820 0.071 0.000 2.067 165 A HA 0.584 4.904 4.320 0.001 0.000 0.217 165 A C 1.136 178.765 177.584 0.076 0.000 1.156 165 A CA 1.592 53.664 52.037 0.059 0.000 0.683 165 A CB 0.082 19.109 19.000 0.045 0.000 0.808 165 A HN 1.238 nan 8.150 nan 0.000 0.455 166 L N -0.748 120.549 121.223 0.124 0.000 2.276 166 L HA 0.550 4.891 4.340 0.001 0.000 0.286 166 L C 0.650 177.584 176.870 0.107 0.000 1.024 166 L CA 0.441 55.356 54.840 0.125 0.000 0.826 166 L CB 1.432 43.611 42.059 0.199 0.000 1.211 166 L HN 0.087 nan 8.230 nan 0.000 0.422 167 T N 0.795 115.372 114.554 0.037 0.000 3.115 167 T HA 0.121 4.472 4.350 0.001 0.000 0.256 167 T C 0.393 175.063 174.700 -0.049 0.000 0.970 167 T CA 0.404 62.513 62.100 0.014 0.000 1.010 167 T CB 0.249 69.129 68.868 0.019 0.000 1.151 167 T HN 0.510 nan 8.240 nan 0.000 0.479 168 S N 1.059 116.726 115.700 -0.055 0.000 2.525 168 S HA 0.478 4.949 4.470 0.001 0.000 0.285 168 S C 0.729 175.239 174.600 -0.151 0.000 1.283 168 S CA 0.900 59.048 58.200 -0.086 0.000 1.072 168 S CB -0.697 62.471 63.200 -0.054 0.000 0.867 168 S HN 0.968 nan 8.310 nan 0.000 0.492 172 H N 1.196 120.188 119.070 -0.130 0.000 2.744 172 H HA 0.653 5.209 4.556 0.001 0.000 0.339 172 H C -0.551 174.593 175.328 -0.307 0.000 1.004 172 H CA -0.423 55.456 56.048 -0.281 0.000 1.257 172 H CB 2.026 31.518 29.762 -0.451 0.000 1.552 172 H HN 0.575 nan 8.280 nan 0.000 0.522 173 T N 4.382 118.854 114.554 -0.136 0.000 2.756 173 T HA 0.260 4.611 4.350 0.001 0.000 0.290 173 T C -0.232 174.382 174.700 -0.143 0.000 0.985 173 T CA -0.613 61.463 62.100 -0.039 0.000 0.955 173 T CB 0.091 68.995 68.868 0.059 0.000 0.930 173 T HN 0.216 nan 8.240 nan 0.000 0.451 174 F N 3.702 123.733 119.950 0.134 0.000 2.410 174 F HA 0.370 4.897 4.527 0.001 0.000 0.334 174 F C -1.580 174.280 175.800 0.101 0.000 1.134 174 F CA -2.214 55.850 58.000 0.107 0.000 1.227 174 F CB -0.012 39.047 39.000 0.098 0.000 1.194 174 F HN 0.339 nan 8.300 nan 0.000 0.571 175 P HA 0.085 nan 4.420 nan 0.000 0.265 175 P C -0.876 176.550 177.300 0.210 0.000 1.187 175 P CA -0.200 63.011 63.100 0.184 0.000 0.766 175 P CB 0.329 32.124 31.700 0.159 0.000 0.820 176 A N 2.767 125.695 122.820 0.180 0.000 2.483 176 A HA 0.361 4.681 4.320 0.001 0.000 0.238 176 A C -0.085 177.649 177.584 0.250 0.000 1.070 176 A CA 0.132 52.303 52.037 0.222 0.000 0.770 176 A CB 0.006 19.090 19.000 0.139 0.000 1.008 176 A HN 0.387 nan 8.150 nan 0.000 0.497 177 V N 2.889 122.956 119.914 0.254 0.000 2.823 177 V HA 0.362 4.483 4.120 0.001 0.000 0.312 177 V C -0.053 176.121 176.094 0.133 0.000 1.072 177 V CA -0.533 61.880 62.300 0.189 0.000 0.937 177 V CB 1.846 33.735 31.823 0.110 0.000 1.013 177 V HN 0.816 nan 8.190 nan 0.000 0.430 178 L N 3.436 124.671 121.223 0.021 0.000 2.375 178 L HA 0.460 4.801 4.340 0.001 0.000 0.271 178 L C 0.278 177.090 176.870 -0.096 0.000 1.107 178 L CA -0.270 54.469 54.840 -0.168 0.000 0.806 178 L CB 0.933 42.856 42.059 -0.227 0.000 1.146 178 L HN 0.627 nan 8.230 nan 0.000 0.447 179 Q N 0.825 120.551 119.800 -0.123 0.000 2.195 179 Q HA 0.273 4.614 4.340 0.001 0.000 0.250 179 Q C 0.666 176.610 176.000 -0.093 0.000 0.988 179 Q CA -0.658 55.098 55.803 -0.078 0.000 0.911 179 Q CB 1.470 30.173 28.738 -0.060 0.000 1.258 179 Q HN 0.590 nan 8.270 nan 0.000 0.475 180 S N 0.517 116.177 115.700 -0.066 0.000 2.500 180 S HA -0.082 4.388 4.470 0.001 0.000 0.239 180 S C 1.028 175.582 174.600 -0.077 0.000 0.989 180 S CA 0.636 58.797 58.200 -0.066 0.000 0.951 180 S CB -0.175 62.998 63.200 -0.045 0.000 0.759 180 S HN 0.648 nan 8.310 nan 0.000 0.523 184 L N 0.478 121.538 121.223 -0.272 0.000 2.333 184 L HA 0.665 5.006 4.340 0.001 0.000 0.269 184 L C -0.331 176.327 176.870 -0.354 0.000 1.010 184 L CA -1.569 53.118 54.840 -0.254 0.000 0.818 184 L CB 1.393 43.388 42.059 -0.107 0.000 1.306 184 L HN 0.010 nan 8.230 nan 0.000 0.430 185 Y N -0.080 120.012 120.300 -0.347 0.000 2.335 185 Y HA 0.471 5.022 4.550 0.001 0.000 0.323 185 Y C 0.408 176.067 175.900 -0.402 0.000 1.224 185 Y CA -0.105 57.717 58.100 -0.463 0.000 1.241 185 Y CB 1.732 39.683 38.460 -0.849 0.000 1.235 185 Y HN 0.452 nan 8.280 nan 0.000 0.492 186 S N 2.027 117.776 115.700 0.081 0.000 2.564 186 S HA 0.813 5.284 4.470 0.001 0.000 0.274 186 S C -1.643 173.126 174.600 0.281 0.000 1.124 186 S CA -0.800 57.533 58.200 0.222 0.000 0.869 186 S CB 1.774 65.067 63.200 0.155 0.000 1.105 186 S HN 0.515 nan 8.310 nan 0.000 0.472 187 L N -1.029 120.385 121.223 0.319 0.000 2.479 187 L HA 0.924 5.265 4.340 0.001 0.000 0.255 187 L C -0.673 176.344 176.870 0.245 0.000 1.026 187 L CA -0.575 54.428 54.840 0.271 0.000 0.842 187 L CB 1.509 43.742 42.059 0.289 0.000 1.444 187 L HN 0.455 nan 8.230 nan 0.000 0.409 188 S N 0.034 115.904 115.700 0.284 0.000 2.537 188 S HA 0.786 5.257 4.470 0.001 0.000 0.301 188 S C -0.740 174.106 174.600 0.411 0.000 1.092 188 S CA -0.591 57.792 58.200 0.306 0.000 1.048 188 S CB 1.674 65.028 63.200 0.257 0.000 1.053 188 S HN 0.811 nan 8.310 nan 0.000 0.501 189 S N 1.694 117.614 115.700 0.365 0.000 2.473 189 S HA 0.765 5.235 4.470 0.001 0.000 0.307 189 S C -0.644 174.255 174.600 0.499 0.000 1.094 189 S CA -0.621 57.831 58.200 0.420 0.000 1.070 189 S CB 0.468 63.914 63.200 0.410 0.000 1.019 189 S HN 0.690 nan 8.310 nan 0.000 0.480 190 V N 2.355 122.480 119.914 0.351 0.000 3.001 190 V HA 0.991 5.111 4.120 0.001 0.000 0.314 190 V C -0.676 175.332 176.094 -0.144 0.000 1.099 190 V CA -0.729 61.669 62.300 0.163 0.000 0.989 190 V CB 1.474 33.439 31.823 0.236 0.000 1.040 190 V HN 0.704 nan 8.190 nan 0.000 0.434 191 V N 2.190 121.868 119.914 -0.394 0.000 2.971 191 V HA 0.849 4.969 4.120 0.001 0.000 0.309 191 V C -0.114 175.758 176.094 -0.369 0.000 1.130 191 V CA 0.512 62.502 62.300 -0.515 0.000 0.964 191 V CB 2.690 33.936 31.823 -0.960 0.000 1.029 191 V HN 1.478 nan 8.190 nan 0.000 0.427 192 T N 3.291 117.684 114.554 -0.268 0.000 2.859 192 T HA 0.854 5.205 4.350 0.001 0.000 0.281 192 T C -0.501 174.065 174.700 -0.223 0.000 1.005 192 T CA -0.281 61.698 62.100 -0.202 0.000 1.025 192 T CB 1.431 70.240 68.868 -0.098 0.000 0.977 192 T HN 1.623 nan 8.240 nan 0.000 0.458 193 V N -1.387 118.400 119.914 -0.212 0.000 3.147 193 V HA 0.784 4.905 4.120 0.001 0.000 0.306 193 V C -3.277 172.764 176.094 -0.088 0.000 1.209 193 V CA -3.216 58.980 62.300 -0.174 0.000 1.023 193 V CB 1.574 33.197 31.823 -0.332 0.000 1.059 193 V HN 0.673 nan 8.190 nan 0.000 0.435 194 P HA 0.217 nan 4.420 nan 0.000 0.267 194 P C 0.965 178.268 177.300 0.006 0.000 1.209 194 P CA 0.381 63.478 63.100 -0.006 0.000 0.763 194 P CB 0.972 32.680 31.700 0.014 0.000 0.816 195 S N 0.729 116.428 115.700 -0.002 0.000 2.442 195 S HA -0.086 4.384 4.470 0.001 0.000 0.236 195 S C 0.874 175.491 174.600 0.028 0.000 1.007 195 S CA 0.440 58.645 58.200 0.008 0.000 0.965 195 S CB -0.881 62.319 63.200 0.000 0.000 0.773 195 S HN 0.494 nan 8.310 nan 0.000 0.504 203 T N -2.777 111.787 114.554 0.016 0.000 3.041 203 T HA 0.440 4.791 4.350 0.001 0.000 0.276 203 T C 0.234 174.903 174.700 -0.051 0.000 0.948 203 T CA 0.221 62.316 62.100 -0.009 0.000 0.885 203 T CB 0.995 69.862 68.868 -0.002 0.000 1.175 203 T HN 0.240 nan 8.240 nan 0.000 0.529 204 Q N 2.659 122.407 119.800 -0.087 0.000 2.337 204 Q HA 0.561 4.901 4.340 0.001 0.000 0.270 204 Q C -0.583 175.182 176.000 -0.392 0.000 1.043 204 Q CA -0.369 55.277 55.803 -0.262 0.000 0.794 204 Q CB 2.089 30.622 28.738 -0.342 0.000 1.281 204 Q HN 0.327 nan 8.270 nan 0.000 0.446 205 T N 1.579 115.913 114.554 -0.367 0.000 2.845 205 T HA 0.598 4.949 4.350 0.001 0.000 0.288 205 T C -0.951 173.491 174.700 -0.429 0.000 0.980 205 T CA -0.191 61.749 62.100 -0.267 0.000 1.071 205 T CB 0.389 69.207 68.868 -0.084 0.000 0.941 205 T HN 0.446 nan 8.240 nan 0.000 0.487 206 Y N 2.672 123.043 120.300 0.118 0.000 2.328 206 Y HA 0.651 5.201 4.550 0.001 0.000 0.336 206 Y C 0.073 176.134 175.900 0.268 0.000 0.960 206 Y CA -1.338 56.889 58.100 0.212 0.000 1.134 206 Y CB 1.501 40.072 38.460 0.185 0.000 1.166 206 Y HN 0.606 nan 8.280 nan 0.000 0.464 207 I N 3.871 124.681 120.570 0.399 0.000 2.499 207 I HA 0.364 4.534 4.170 0.001 0.000 0.288 207 I C -0.751 175.350 176.117 -0.028 0.000 1.048 207 I CA -0.910 60.492 61.300 0.170 0.000 1.062 207 I CB 1.459 39.499 38.000 0.067 0.000 1.238 207 I HN 0.694 nan 8.210 nan 0.000 0.426 208 c N 3.274 121.640 118.600 -0.390 0.000 2.330 208 c HA 0.609 5.180 4.570 0.001 0.000 0.344 208 c C -0.268 173.553 174.090 -0.449 0.000 1.273 208 c CA -0.732 55.074 56.329 -0.872 0.000 1.879 208 c CB -0.415 41.228 42.510 -1.443 0.000 2.376 208 c HN 0.804 nan 8.230 nan 0.000 0.534 209 N N 2.499 120.965 118.700 -0.389 0.000 2.469 209 N HA 0.577 5.317 4.740 0.001 0.000 0.253 209 N C -0.938 174.435 175.510 -0.228 0.000 0.970 209 N CA -0.455 52.458 53.050 -0.228 0.000 0.940 209 N CB 1.752 40.150 38.487 -0.149 0.000 1.128 209 N HN 0.647 nan 8.380 nan 0.000 0.503 210 V N 2.057 121.854 119.914 -0.194 0.000 2.513 210 V HA 0.419 4.540 4.120 0.001 0.000 0.299 210 V C -0.263 175.754 176.094 -0.129 0.000 1.035 210 V CA -0.837 61.355 62.300 -0.179 0.000 0.889 210 V CB 1.524 33.229 31.823 -0.196 0.000 0.988 210 V HN 0.756 nan 8.190 nan 0.000 0.440 211 N N 1.795 120.429 118.700 -0.111 0.000 2.461 211 N HA 0.339 5.080 4.740 0.001 0.000 0.284 211 N C -1.167 174.319 175.510 -0.040 0.000 1.049 211 N CA -0.553 52.454 53.050 -0.071 0.000 0.889 211 N CB 0.958 39.404 38.487 -0.067 0.000 1.365 211 N HN 0.902 nan 8.380 nan 0.000 0.499 212 H N 4.200 123.184 119.070 -0.144 0.000 2.697 212 H HA 0.196 4.752 4.556 0.001 0.000 0.270 212 H C 0.307 175.587 175.328 -0.081 0.000 1.188 212 H CA -0.356 55.606 56.048 -0.143 0.000 1.322 212 H CB 0.832 30.495 29.762 -0.165 0.000 1.405 212 H HN 0.613 nan 8.280 nan 0.000 0.502 213 K N 2.951 123.197 120.400 -0.257 0.000 2.063 213 K HA -0.082 4.238 4.320 0.001 0.000 0.208 213 K C -0.978 175.457 176.600 -0.276 0.000 1.048 213 K CA 1.196 57.355 56.287 -0.214 0.000 0.928 213 K CB -0.558 31.857 32.500 -0.142 0.000 0.713 213 K HN 0.473 nan 8.250 nan 0.000 0.442 214 P HA -0.150 nan 4.420 nan 0.000 0.218 214 P C 1.044 178.236 177.300 -0.180 0.000 1.148 214 P CA 1.495 64.403 63.100 -0.319 0.000 0.822 214 P CB 0.064 31.530 31.700 -0.389 0.000 0.784 215 S N -3.094 112.503 115.700 -0.171 0.000 2.539 215 S HA 0.144 4.615 4.470 0.001 0.000 0.221 215 S C 0.511 175.127 174.600 0.027 0.000 0.987 215 S CA -0.217 58.012 58.200 0.049 0.000 0.929 215 S CB -1.102 62.255 63.200 0.261 0.000 0.832 215 S HN 0.011 nan 8.310 nan 0.000 0.492 216 N N 0.921 119.602 118.700 -0.031 0.000 2.735 216 N HA -0.126 4.615 4.740 0.001 0.000 0.248 216 N C -1.118 174.393 175.510 0.001 0.000 1.083 216 N CA 1.159 54.197 53.050 -0.020 0.000 0.703 216 N CB -1.766 36.712 38.487 -0.013 0.000 1.005 216 N HN 0.447 nan 8.380 nan 0.000 0.550 217 T N 0.824 115.392 114.554 0.023 0.000 2.767 217 T HA 0.377 4.727 4.350 0.001 0.000 0.284 217 T C 0.179 174.872 174.700 -0.012 0.000 0.973 217 T CA -0.317 61.794 62.100 0.018 0.000 0.996 217 T CB 1.472 70.370 68.868 0.051 0.000 0.927 217 T HN 0.028 nan 8.240 nan 0.000 0.456 218 K N 2.783 123.164 120.400 -0.031 0.000 2.545 218 K HA 0.627 4.948 4.320 0.001 0.000 0.252 218 K C -1.304 175.261 176.600 -0.059 0.000 0.948 218 K CA -0.646 55.611 56.287 -0.049 0.000 0.827 218 K CB 2.162 34.637 32.500 -0.042 0.000 1.128 218 K HN 0.309 nan 8.250 nan 0.000 0.429 219 V N 2.335 122.200 119.914 -0.082 0.000 2.769 219 V HA 0.349 4.470 4.120 0.001 0.000 0.312 219 V C -0.921 175.112 176.094 -0.101 0.000 1.061 219 V CA -0.898 61.348 62.300 -0.089 0.000 0.931 219 V CB 2.212 33.967 31.823 -0.113 0.000 1.010 219 V HN 0.676 nan 8.190 nan 0.000 0.433 220 D N 2.983 123.333 120.400 -0.084 0.000 2.481 220 D HA 0.420 5.060 4.640 0.001 0.000 0.246 220 D C -0.596 175.661 176.300 -0.072 0.000 1.109 220 D CA -0.569 53.379 54.000 -0.088 0.000 0.845 220 D CB 2.214 42.979 40.800 -0.059 0.000 1.160 220 D HN 0.312 nan 8.370 nan 0.000 0.534 221 K N 1.710 122.056 120.400 -0.090 0.000 2.339 221 K HA 0.214 4.534 4.320 0.001 0.000 0.264 221 K C -0.378 176.227 176.600 0.008 0.000 0.986 221 K CA -0.666 55.595 56.287 -0.043 0.000 0.866 221 K CB 1.046 33.514 32.500 -0.053 0.000 1.103 221 K HN 0.083 nan 8.250 nan 0.000 0.441 222 K N 3.338 123.763 120.400 0.043 0.000 2.368 222 K HA 0.207 4.528 4.320 0.001 0.000 0.282 222 K C -0.634 176.044 176.600 0.130 0.000 1.035 222 K CA -0.365 55.976 56.287 0.089 0.000 0.973 222 K CB 0.556 33.097 32.500 0.068 0.000 0.957 222 K HN 0.372 nan 8.250 nan 0.000 0.474 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.139 63.100 0.066 0.000 0.800 227 P CB 0.000 31.736 31.700 0.059 0.000 0.726