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 2hf3_1_A DATA FIRST_RESID 2 DATA SEQUENCE DEEVAALVVD NGSGMCKAGF AGDDAPRAVF PSIVGRPRXX XXXXXXXXKD DATA SEQUENCE SYVGDEAQSK RGILTLKYPI EHGIVTNWDD MEKIWHHTFY NELRVAPEEH DATA SEQUENCE PVLLTEAPLN PKANREKMTQ IMFETFNTPA MYVAIQAVLS LYASGRTTGI DATA SEQUENCE VLDSGDGVSH TVPIYEGYAL PHAILRLDLA GRDLTDYLMK ILTERGYSFT DATA SEQUENCE TTEEREIVRD IKEKLCYVAL DFEQEMATAA SSSSLEKSYE LKDGQVITIG DATA SEQUENCE NERFRCPEAL FQPSFLGMEA CGIHETTYNS IMKCDVDIRK DLYANTVLSG DATA SEQUENCE GTTMYPGIAD RMQKEITALA PSTMKIKIIA PPERKYSVWI GGSILASLST DATA SEQUENCE FQQMWISKQE YDESGPSIVH RKCF 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.300 176.300 -0.000 0.000 2.045 2 D CA 0.000 54.002 54.000 0.003 0.000 0.868 2 D CB 0.000 40.805 40.800 0.008 0.000 0.688 3 E N -0.287 119.913 120.200 0.001 0.000 2.140 3 E HA -0.015 4.335 4.350 -0.001 0.000 0.191 3 E C 0.034 176.628 176.600 -0.011 0.000 0.973 3 E CA 0.630 57.027 56.400 -0.006 0.000 0.829 3 E CB 0.350 30.048 29.700 -0.004 0.000 0.781 3 E HN 0.455 nan 8.360 nan 0.000 0.466 4 E N 0.944 121.144 120.200 0.000 0.000 2.313 4 E HA 0.090 4.440 4.350 -0.001 0.000 0.276 4 E C -0.177 176.425 176.600 0.004 0.000 1.031 4 E CA -0.278 56.120 56.400 -0.004 0.000 0.857 4 E CB 1.681 31.392 29.700 0.019 0.000 1.040 4 E HN 0.091 nan 8.360 nan 0.000 0.408 5 V N 0.197 120.101 119.914 -0.016 0.000 3.319 5 V HA 0.559 4.679 4.120 -0.001 0.000 0.303 5 V C 0.476 176.639 176.094 0.115 0.000 1.094 5 V CA -0.946 61.367 62.300 0.022 0.000 1.106 5 V CB 0.738 32.506 31.823 -0.091 0.000 1.099 5 V HN 0.711 nan 8.190 nan 0.000 0.476 6 A N 1.658 124.611 122.820 0.221 0.000 2.462 6 A HA 0.686 5.006 4.320 -0.001 0.000 0.243 6 A C 0.523 178.278 177.584 0.285 0.000 1.076 6 A CA 0.143 52.319 52.037 0.231 0.000 0.773 6 A CB -0.248 18.869 19.000 0.195 0.000 1.010 6 A HN 2.078 nan 8.150 nan 0.000 0.493 7 A N 2.147 125.096 122.820 0.216 0.000 2.304 7 A HA 0.661 4.980 4.320 -0.001 0.000 0.301 7 A C -0.098 177.585 177.584 0.164 0.000 1.132 7 A CA -0.532 51.601 52.037 0.161 0.000 0.819 7 A CB 0.305 19.464 19.000 0.265 0.000 1.094 7 A HN 0.828 nan 8.150 nan 0.000 0.492 8 L N 1.382 122.654 121.223 0.082 0.000 2.334 8 L HA 0.614 4.953 4.340 -0.001 0.000 0.275 8 L C -0.769 176.133 176.870 0.053 0.000 1.036 8 L CA -0.913 53.926 54.840 -0.002 0.000 0.807 8 L CB 1.540 43.569 42.059 -0.049 0.000 1.231 8 L HN 0.363 nan 8.230 nan 0.000 0.438 9 V N 3.032 122.958 119.914 0.021 0.000 2.443 9 V HA 0.390 4.510 4.120 -0.001 0.000 0.293 9 V C -0.315 175.854 176.094 0.125 0.000 1.021 9 V CA -0.532 61.735 62.300 -0.055 0.000 0.848 9 V CB 2.158 33.679 31.823 -0.502 0.000 0.998 9 V HN 0.448 nan 8.190 nan 0.000 0.424 10 V N 3.584 123.556 119.914 0.097 0.000 2.376 10 V HA 0.409 4.528 4.120 -0.001 0.000 0.287 10 V C -0.649 175.548 176.094 0.171 0.000 1.015 10 V CA -0.541 61.856 62.300 0.160 0.000 0.834 10 V CB 1.874 33.755 31.823 0.097 0.000 1.001 10 V HN 0.888 nan 8.190 nan 0.000 0.428 11 D N 4.305 124.841 120.400 0.227 0.000 2.359 11 D HA 0.197 4.837 4.640 -0.001 0.000 0.230 11 D C -0.126 176.245 176.300 0.119 0.000 1.118 11 D CA -0.266 53.841 54.000 0.178 0.000 0.844 11 D CB 0.664 41.610 40.800 0.243 0.000 1.059 11 D HN 0.446 nan 8.370 nan 0.000 0.493 12 N N 3.093 121.871 118.700 0.131 0.000 2.439 12 N HA 0.329 5.069 4.740 -0.001 0.000 0.243 12 N C 0.173 175.700 175.510 0.028 0.000 1.088 12 N CA -0.219 52.885 53.050 0.089 0.000 0.940 12 N CB 1.537 40.130 38.487 0.177 0.000 1.180 12 N HN 0.406 nan 8.380 nan 0.000 0.505 13 G N -0.119 108.664 108.800 -0.028 0.000 2.410 13 G HA2 0.218 4.177 3.960 -0.001 0.000 0.330 13 G HA3 0.218 4.177 3.960 -0.001 0.000 0.330 13 G C 0.975 175.848 174.900 -0.046 0.000 1.142 13 G CA -0.603 44.482 45.100 -0.025 0.000 0.902 13 G HN 0.404 nan 8.290 nan 0.000 0.491 14 S N 0.554 116.239 115.700 -0.025 0.000 2.419 14 S HA -0.016 4.454 4.470 -0.001 0.000 0.233 14 S C 1.902 176.476 174.600 -0.044 0.000 1.016 14 S CA 1.586 59.762 58.200 -0.041 0.000 0.974 14 S CB -0.036 63.149 63.200 -0.024 0.000 0.786 14 S HN 0.904 nan 8.310 nan 0.000 0.492 15 G N -0.037 108.740 108.800 -0.038 0.000 2.780 15 G HA2 0.452 4.412 3.960 -0.001 0.000 0.198 15 G HA3 0.452 4.412 3.960 -0.001 0.000 0.198 15 G C 0.267 175.141 174.900 -0.043 0.000 1.067 15 G CA -0.256 44.829 45.100 -0.024 0.000 0.765 15 G HN 0.348 nan 8.290 nan 0.000 0.581 16 M N 0.780 120.335 119.600 -0.075 0.000 2.393 16 M HA 0.420 4.900 4.480 -0.001 0.000 0.299 16 M C -1.361 174.810 176.300 -0.215 0.000 1.103 16 M CA -0.659 54.560 55.300 -0.135 0.000 0.910 16 M CB 1.641 34.200 32.600 -0.067 0.000 1.659 16 M HN -0.066 nan 8.290 nan 0.000 0.445 17 C N 2.754 121.765 119.300 -0.482 0.000 2.365 17 C HA 0.644 5.103 4.460 -0.001 0.000 0.351 17 C C 0.212 174.928 174.990 -0.456 0.000 1.240 17 C CA -0.573 58.133 59.018 -0.519 0.000 2.062 17 C CB 0.975 28.208 27.740 -0.844 0.000 2.387 17 C HN 0.684 nan 8.230 nan 0.000 0.537 18 K N 1.989 122.288 120.400 -0.168 0.000 2.376 18 K HA 0.766 5.085 4.320 -0.001 0.000 0.257 18 K C -0.652 175.944 176.600 -0.007 0.000 0.939 18 K CA 0.133 56.341 56.287 -0.131 0.000 0.809 18 K CB 1.626 34.103 32.500 -0.038 0.000 1.121 18 K HN 0.801 nan 8.250 nan 0.000 0.425 19 A N 1.420 124.177 122.820 -0.105 0.000 2.435 19 A HA 0.953 5.273 4.320 -0.001 0.000 0.304 19 A C -0.400 177.119 177.584 -0.108 0.000 1.064 19 A CA -0.187 51.877 52.037 0.045 0.000 0.727 19 A CB 1.743 20.780 19.000 0.061 0.000 1.284 19 A HN 0.722 nan 8.150 nan 0.000 0.415 20 G N -0.542 108.313 108.800 0.092 0.000 2.428 20 G HA2 0.551 4.510 3.960 -0.001 0.000 0.305 20 G HA3 0.551 4.510 3.960 -0.001 0.000 0.305 20 G C -1.765 173.046 174.900 -0.149 0.000 1.260 20 G CA -0.591 44.472 45.100 -0.062 0.000 0.853 20 G HN 0.625 nan 8.290 nan 0.000 0.480 21 F N 1.280 121.462 119.950 0.386 0.000 2.469 21 F HA 0.707 5.233 4.527 -0.001 0.000 0.332 21 F C 0.908 176.840 175.800 0.219 0.000 1.103 21 F CA -0.378 57.753 58.000 0.220 0.000 0.979 21 F CB 2.100 41.160 39.000 0.099 0.000 1.137 21 F HN 0.656 nan 8.300 nan 0.000 0.463 22 A N 1.751 124.709 122.820 0.230 0.000 2.540 22 A HA 0.440 4.759 4.320 -0.001 0.000 0.239 22 A C 1.238 178.900 177.584 0.129 0.000 1.061 22 A CA 0.874 52.953 52.037 0.070 0.000 0.758 22 A CB -0.656 18.390 19.000 0.077 0.000 0.991 22 A HN 1.595 nan 8.150 nan 0.000 0.502 23 G N 1.921 110.761 108.800 0.067 0.000 2.279 23 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.223 23 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.223 23 G C 0.038 175.019 174.900 0.135 0.000 1.015 23 G CA 0.300 45.450 45.100 0.085 0.000 0.621 23 G HN 0.808 nan 8.290 nan 0.000 0.506 24 D N 1.145 121.693 120.400 0.246 0.000 2.357 24 D HA 0.425 5.065 4.640 -0.001 0.000 0.242 24 D C 0.957 177.454 176.300 0.327 0.000 1.153 24 D CA -0.317 53.854 54.000 0.284 0.000 0.918 24 D CB 0.617 41.640 40.800 0.372 0.000 1.181 24 D HN 0.166 nan 8.370 nan 0.000 0.435 25 D N -0.381 120.149 120.400 0.217 0.000 2.323 25 D HA 0.154 4.794 4.640 -0.001 0.000 0.209 25 D C 0.219 176.650 176.300 0.218 0.000 0.973 25 D CA 0.493 54.613 54.000 0.199 0.000 0.874 25 D CB 0.521 41.384 40.800 0.104 0.000 0.930 25 D HN 0.321 nan 8.370 nan 0.000 0.521 26 A N 0.950 123.817 122.820 0.077 0.000 2.606 26 A HA 0.542 4.861 4.320 -0.001 0.000 0.293 26 A C -2.730 174.261 177.584 -0.989 0.000 1.082 26 A CA -1.244 50.612 52.037 -0.301 0.000 0.685 26 A CB 1.661 20.514 19.000 -0.245 0.000 1.284 26 A HN -0.242 nan 8.150 nan 0.000 0.408 27 P HA 0.206 nan 4.420 nan 0.000 0.271 27 P C 0.002 176.840 177.300 -0.769 0.000 1.218 27 P CA -0.033 62.022 63.100 -1.742 0.000 0.780 27 P CB 1.026 31.734 31.700 -1.653 0.000 0.901 28 R N 1.633 121.849 120.500 -0.474 0.000 2.200 28 R HA 0.283 4.622 4.340 -0.001 0.000 0.208 28 R C 0.329 176.523 176.300 -0.177 0.000 1.033 28 R CA 0.799 56.778 56.100 -0.202 0.000 1.000 28 R CB -0.258 30.040 30.300 -0.003 0.000 0.906 28 R HN 0.663 nan 8.270 nan 0.000 0.462 29 A N -0.624 122.070 122.820 -0.210 0.000 2.549 29 A HA 0.597 4.916 4.320 -0.001 0.000 0.297 29 A C -1.488 176.058 177.584 -0.063 0.000 1.061 29 A CA -0.447 51.545 52.037 -0.074 0.000 0.690 29 A CB 1.717 20.737 19.000 0.034 0.000 1.287 29 A HN 0.136 nan 8.150 nan 0.000 0.402 30 V N -0.222 119.707 119.914 0.025 0.000 2.686 30 V HA 0.975 5.095 4.120 -0.001 0.000 0.306 30 V C -0.959 175.218 176.094 0.138 0.000 1.065 30 V CA -0.838 61.446 62.300 -0.027 0.000 0.894 30 V CB 0.719 32.505 31.823 -0.061 0.000 1.004 30 V HN 1.636 nan 8.190 nan 0.000 0.424 31 F N 2.320 122.279 119.950 0.014 0.000 2.668 31 F HA 0.998 5.525 4.527 -0.001 0.000 0.309 31 F C -3.241 172.569 175.800 0.017 0.000 1.117 31 F CA -2.939 55.078 58.000 0.028 0.000 0.951 31 F CB 1.242 40.283 39.000 0.067 0.000 1.323 31 F HN 0.326 nan 8.300 nan 0.000 0.451 32 P HA 0.137 nan 4.420 nan 0.000 0.268 32 P C -0.430 176.907 177.300 0.062 0.000 1.204 32 P CA -0.009 63.127 63.100 0.061 0.000 0.768 32 P CB 0.868 32.617 31.700 0.082 0.000 0.842 33 S N 3.489 119.173 115.700 -0.028 0.000 4.069 33 S HA 0.221 4.690 4.470 -0.001 0.000 0.192 33 S C 0.619 175.184 174.600 -0.057 0.000 1.441 33 S CA -0.260 57.912 58.200 -0.047 0.000 0.994 33 S CB -1.408 61.740 63.200 -0.085 0.000 1.456 33 S HN 0.336 nan 8.310 nan 0.000 0.458 34 I N -2.225 118.300 120.570 -0.075 0.000 2.730 34 I HA 0.807 4.976 4.170 -0.001 0.000 0.298 34 I C -1.081 174.924 176.117 -0.186 0.000 1.089 34 I CA -1.240 59.923 61.300 -0.228 0.000 1.041 34 I CB 2.150 39.984 38.000 -0.276 0.000 1.235 34 I HN -0.163 nan 8.210 nan 0.000 0.423 35 V N 3.426 123.201 119.914 -0.232 0.000 2.638 35 V HA 0.851 4.971 4.120 -0.001 0.000 0.306 35 V C 0.285 176.292 176.094 -0.145 0.000 1.052 35 V CA -0.268 61.944 62.300 -0.147 0.000 0.885 35 V CB 1.718 33.471 31.823 -0.117 0.000 0.999 35 V HN 1.056 nan 8.190 nan 0.000 0.424 36 G N 3.656 112.419 108.800 -0.061 0.000 2.524 36 G HA2 0.797 4.756 3.960 -0.001 0.000 0.310 36 G HA3 0.797 4.756 3.960 -0.001 0.000 0.310 36 G C -1.195 173.720 174.900 0.025 0.000 1.279 36 G CA -0.799 44.264 45.100 -0.061 0.000 0.974 36 G HN 0.573 nan 8.290 nan 0.000 0.484 37 R N 1.123 121.615 120.500 -0.012 0.000 2.744 37 R HA 0.423 4.763 4.340 -0.001 0.000 0.279 37 R C -2.742 173.544 176.300 -0.022 0.000 0.977 37 R CA -1.737 54.380 56.100 0.030 0.000 0.906 37 R CB 2.623 32.935 30.300 0.020 0.000 1.197 37 R HN 0.299 nan 8.270 nan 0.000 0.463 38 P HA -0.071 nan 4.420 nan 0.000 0.264 38 P C -0.393 176.890 177.300 -0.029 0.000 1.179 38 P CA 0.437 63.517 63.100 -0.033 0.000 0.763 38 P CB 0.539 32.246 31.700 0.011 0.000 0.806 51 D N 0.748 121.107 120.400 -0.068 0.000 2.324 51 D HA 0.044 4.683 4.640 -0.001 0.000 0.212 51 D C -0.142 176.192 176.300 0.057 0.000 0.984 51 D CA 0.480 54.491 54.000 0.018 0.000 0.885 51 D CB 0.688 41.486 40.800 -0.002 0.000 0.996 51 D HN 0.227 nan 8.370 nan 0.000 0.505 52 S N -0.346 115.329 115.700 -0.040 0.000 2.500 52 S HA 0.470 4.940 4.470 -0.001 0.000 0.301 52 S C -1.190 173.357 174.600 -0.088 0.000 1.092 52 S CA -0.552 57.657 58.200 0.015 0.000 1.030 52 S CB 1.218 64.403 63.200 -0.024 0.000 1.031 52 S HN -0.025 nan 8.310 nan 0.000 0.483 53 Y N 1.277 121.535 120.300 -0.071 0.000 2.393 53 Y HA 0.655 5.204 4.550 -0.001 0.000 0.341 53 Y C -0.076 175.731 175.900 -0.155 0.000 0.988 53 Y CA -0.818 57.227 58.100 -0.091 0.000 1.078 53 Y CB 1.404 39.818 38.460 -0.077 0.000 1.203 53 Y HN 0.296 nan 8.280 nan 0.000 0.453 54 V N 2.036 121.865 119.914 -0.142 0.000 2.876 54 V HA 0.868 4.988 4.120 -0.001 0.000 0.312 54 V C 0.384 176.173 176.094 -0.509 0.000 1.085 54 V CA -0.449 61.636 62.300 -0.357 0.000 0.945 54 V CB 1.246 32.735 31.823 -0.556 0.000 1.017 54 V HN 1.080 nan 8.190 nan 0.000 0.428 55 G N 2.922 111.565 108.800 -0.261 0.000 2.525 55 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.248 55 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.248 55 G C 0.427 175.341 174.900 0.023 0.000 1.238 55 G CA 0.498 45.575 45.100 -0.038 0.000 0.926 55 G HN 0.660 nan 8.290 nan 0.000 0.574 56 D N 0.358 120.806 120.400 0.080 0.000 2.158 56 D HA -0.106 4.534 4.640 -0.001 0.000 0.197 56 D C 2.030 178.361 176.300 0.052 0.000 0.995 56 D CA 1.627 55.672 54.000 0.074 0.000 0.846 56 D CB -0.108 40.746 40.800 0.089 0.000 0.941 56 D HN 0.627 nan 8.370 nan 0.000 0.456 57 E N 0.650 120.883 120.200 0.055 0.000 2.077 57 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 57 E C 2.084 178.743 176.600 0.098 0.000 0.989 57 E CA 0.921 57.381 56.400 0.100 0.000 0.800 57 E CB 0.051 29.840 29.700 0.148 0.000 0.746 57 E HN 0.165 nan 8.360 nan 0.000 0.452 58 A N 0.687 123.546 122.820 0.065 0.000 1.902 58 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 58 A C 2.105 179.662 177.584 -0.045 0.000 1.181 58 A CA 1.798 53.836 52.037 0.002 0.000 0.623 58 A CB -0.579 18.403 19.000 -0.030 0.000 0.818 58 A HN 0.284 nan 8.150 nan 0.000 0.443 59 Q N 0.276 120.069 119.800 -0.012 0.000 2.079 59 Q HA -0.082 4.258 4.340 -0.001 0.000 0.200 59 Q C 2.164 178.162 176.000 -0.003 0.000 0.974 59 Q CA 2.254 58.057 55.803 -0.001 0.000 0.840 59 Q CB -0.489 28.265 28.738 0.027 0.000 0.898 59 Q HN 0.539 nan 8.270 nan 0.000 0.430 60 S N 0.379 116.083 115.700 0.007 0.000 2.368 60 S HA -0.078 4.392 4.470 -0.001 0.000 0.225 60 S C 1.042 175.628 174.600 -0.023 0.000 1.030 60 S CA 1.467 59.670 58.200 0.006 0.000 0.999 60 S CB -0.106 63.110 63.200 0.026 0.000 0.844 60 S HN 0.373 nan 8.310 nan 0.000 0.459 61 K N 1.253 121.616 120.400 -0.061 0.000 2.570 61 K HA 0.159 4.479 4.320 -0.001 0.000 0.210 61 K C 1.511 178.012 176.600 -0.166 0.000 1.048 61 K CA -0.231 55.978 56.287 -0.131 0.000 1.167 61 K CB 0.250 32.611 32.500 -0.231 0.000 0.892 61 K HN 0.357 nan 8.250 nan 0.000 0.480 62 R N 0.015 120.453 120.500 -0.104 0.000 2.200 62 R HA -0.096 4.244 4.340 -0.001 0.000 0.234 62 R C 1.799 178.051 176.300 -0.080 0.000 1.127 62 R CA 1.601 57.647 56.100 -0.091 0.000 0.989 62 R CB -0.681 29.595 30.300 -0.040 0.000 0.869 62 R HN 0.154 nan 8.270 nan 0.000 0.459 63 G N 2.545 111.304 108.800 -0.069 0.000 2.450 63 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.220 63 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.220 63 G C 1.482 176.341 174.900 -0.067 0.000 1.130 63 G CA 0.979 46.047 45.100 -0.053 0.000 0.760 63 G HN 0.588 nan 8.290 nan 0.000 0.557 64 I N -2.244 118.262 120.570 -0.106 0.000 3.914 64 I HA 0.535 4.704 4.170 -0.001 0.000 0.333 64 I C -0.305 175.726 176.117 -0.144 0.000 1.449 64 I CA -0.394 60.839 61.300 -0.111 0.000 1.135 64 I CB 0.110 38.040 38.000 -0.118 0.000 1.073 64 I HN -0.120 nan 8.210 nan 0.000 0.401 65 L N -0.133 121.001 121.223 -0.148 0.000 2.303 65 L HA 0.611 4.950 4.340 -0.001 0.000 0.256 65 L C -0.424 176.391 176.870 -0.092 0.000 1.034 65 L CA -0.745 54.004 54.840 -0.151 0.000 0.832 65 L CB 2.249 44.168 42.059 -0.234 0.000 1.403 65 L HN -0.133 nan 8.230 nan 0.000 0.419 66 T N 2.319 116.827 114.554 -0.076 0.000 2.772 66 T HA 0.541 4.890 4.350 -0.001 0.000 0.288 66 T C -0.226 174.427 174.700 -0.078 0.000 0.994 66 T CA -0.390 61.679 62.100 -0.050 0.000 0.951 66 T CB 0.520 69.370 68.868 -0.031 0.000 0.933 66 T HN 0.223 nan 8.240 nan 0.000 0.447 67 L N 3.661 124.831 121.223 -0.088 0.000 2.375 67 L HA 0.550 4.890 4.340 -0.001 0.000 0.271 67 L C 0.464 177.165 176.870 -0.282 0.000 1.107 67 L CA -0.759 53.951 54.840 -0.218 0.000 0.806 67 L CB 0.579 42.483 42.059 -0.258 0.000 1.146 67 L HN 0.254 nan 8.230 nan 0.000 0.447 68 K N 2.513 122.642 120.400 -0.452 0.000 2.371 68 K HA 0.432 4.752 4.320 -0.001 0.000 0.251 68 K C -1.450 174.783 176.600 -0.610 0.000 0.934 68 K CA -0.603 55.477 56.287 -0.346 0.000 0.798 68 K CB 2.148 34.546 32.500 -0.169 0.000 1.204 68 K HN 0.285 nan 8.250 nan 0.000 0.427 69 Y N 2.297 122.543 120.300 -0.091 0.000 2.805 69 Y HA 0.217 4.767 4.550 -0.001 0.000 0.339 69 Y C -1.400 174.411 175.900 -0.148 0.000 1.012 69 Y CA -2.074 55.955 58.100 -0.119 0.000 1.262 69 Y CB 1.011 39.392 38.460 -0.131 0.000 1.100 69 Y HN 0.411 nan 8.280 nan 0.000 0.559 70 P HA -0.055 nan 4.420 nan 0.000 0.234 70 P C 0.594 177.767 177.300 -0.212 0.000 1.167 70 P CA 1.365 64.362 63.100 -0.172 0.000 0.763 70 P CB 1.041 32.603 31.700 -0.231 0.000 0.835 71 I N -0.984 119.492 120.570 -0.157 0.000 3.114 71 I HA 0.153 4.323 4.170 -0.001 0.000 0.326 71 I C 1.458 177.503 176.117 -0.119 0.000 1.510 71 I CA -0.314 60.893 61.300 -0.154 0.000 0.918 71 I CB 0.060 37.958 38.000 -0.171 0.000 1.561 71 I HN -0.286 nan 8.210 nan 0.000 0.565 72 E N 0.567 120.676 120.200 -0.152 0.000 2.136 72 E HA -0.261 4.089 4.350 -0.001 0.000 0.202 72 E C 0.471 176.794 176.600 -0.462 0.000 1.019 72 E CA 1.614 57.822 56.400 -0.320 0.000 0.819 72 E CB 0.126 29.549 29.700 -0.462 0.000 0.739 72 E HN 0.605 nan 8.360 nan 0.000 0.458 73 H N -2.212 116.844 119.070 -0.024 0.000 2.475 73 H HA 0.259 4.815 4.556 -0.001 0.000 0.276 73 H C 0.923 176.263 175.328 0.020 0.000 1.126 73 H CA 0.571 56.611 56.048 -0.014 0.000 1.023 73 H CB 1.168 30.918 29.762 -0.020 0.000 1.669 73 H HN 0.399 nan 8.280 nan 0.000 0.573 74 G N 0.848 109.691 108.800 0.071 0.000 2.258 74 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.233 74 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.233 74 G C 0.138 175.068 174.900 0.051 0.000 1.006 74 G CA -0.133 45.012 45.100 0.076 0.000 0.620 74 G HN 0.235 nan 8.290 nan 0.000 0.511 75 I N 2.002 122.600 120.570 0.048 0.000 2.377 75 I HA 0.455 4.624 4.170 -0.001 0.000 0.293 75 I C 0.951 177.017 176.117 -0.085 0.000 0.987 75 I CA -1.125 60.187 61.300 0.020 0.000 1.185 75 I CB 1.491 39.529 38.000 0.064 0.000 1.341 75 I HN -0.076 nan 8.210 nan 0.000 0.455 76 V N 6.363 126.158 119.914 -0.198 0.000 2.485 76 V HA 0.058 4.178 4.120 -0.001 0.000 0.287 76 V C 1.425 177.246 176.094 -0.455 0.000 1.022 76 V CA 0.418 62.419 62.300 -0.497 0.000 1.067 76 V CB 0.658 31.838 31.823 -1.073 0.000 0.967 76 V HN 0.999 nan 8.190 nan 0.000 0.479 77 T N 0.147 114.482 114.554 -0.366 0.000 2.969 77 T HA 0.129 4.479 4.350 -0.001 0.000 0.250 77 T C 0.651 175.218 174.700 -0.222 0.000 1.021 77 T CA -0.064 61.912 62.100 -0.207 0.000 1.003 77 T CB 0.165 68.982 68.868 -0.086 0.000 1.040 77 T HN 0.499 nan 8.240 nan 0.000 0.492 78 N N -0.365 118.138 118.700 -0.329 0.000 2.540 78 N HA 0.202 4.941 4.740 -0.001 0.000 0.275 78 N C -0.805 174.543 175.510 -0.270 0.000 1.053 78 N CA -0.549 52.385 53.050 -0.193 0.000 0.876 78 N CB 1.152 39.577 38.487 -0.103 0.000 1.284 78 N HN 0.278 nan 8.380 nan 0.000 0.518 79 W N 1.803 123.107 121.300 0.006 0.000 2.519 79 W HA 0.047 4.707 4.660 -0.001 0.000 0.266 79 W C 1.565 178.094 176.519 0.017 0.000 1.253 79 W CA 0.055 57.410 57.345 0.017 0.000 1.274 79 W CB 0.378 29.881 29.460 0.072 0.000 1.114 79 W HN 0.484 nan 8.180 nan 0.000 0.596 80 D N 0.201 120.712 120.400 0.185 0.000 2.097 80 D HA -0.164 4.476 4.640 -0.001 0.000 0.197 80 D C 1.376 177.712 176.300 0.059 0.000 0.984 80 D CA 1.466 55.538 54.000 0.121 0.000 0.826 80 D CB -0.435 40.413 40.800 0.081 0.000 0.973 80 D HN 0.145 nan 8.370 nan 0.000 0.460 81 D N -0.132 120.262 120.400 -0.010 0.000 2.234 81 D HA -0.054 4.586 4.640 -0.001 0.000 0.205 81 D C 1.945 178.173 176.300 -0.120 0.000 0.962 81 D CA 0.230 54.195 54.000 -0.059 0.000 0.855 81 D CB -0.035 40.708 40.800 -0.094 0.000 0.951 81 D HN 0.073 nan 8.370 nan 0.000 0.500 82 M N 0.891 120.370 119.600 -0.202 0.000 2.175 82 M HA -0.097 4.382 4.480 -0.001 0.000 0.264 82 M C 1.747 177.849 176.300 -0.330 0.000 1.063 82 M CA 1.249 56.278 55.300 -0.452 0.000 1.119 82 M CB -0.149 32.042 32.600 -0.681 0.000 1.377 82 M HN -0.189 nan 8.290 nan 0.000 0.415 83 E N 0.323 120.569 120.200 0.076 0.000 2.110 83 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 83 E C 1.770 178.631 176.600 0.435 0.000 0.988 83 E CA 1.382 58.043 56.400 0.435 0.000 0.804 83 E CB -0.088 29.829 29.700 0.363 0.000 0.745 83 E HN 0.565 nan 8.360 nan 0.000 0.458 84 K N 0.052 120.576 120.400 0.207 0.000 2.148 84 K HA -0.026 4.294 4.320 -0.001 0.000 0.204 84 K C 2.352 179.072 176.600 0.200 0.000 1.050 84 K CA 0.964 57.367 56.287 0.194 0.000 0.942 84 K CB -0.017 32.521 32.500 0.063 0.000 0.724 84 K HN 0.194 nan 8.250 nan 0.000 0.446 85 I N -0.305 120.303 120.570 0.062 0.000 2.252 85 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 85 I C 1.950 178.154 176.117 0.146 0.000 1.102 85 I CA 0.939 62.273 61.300 0.057 0.000 1.385 85 I CB -0.187 37.748 38.000 -0.109 0.000 1.064 85 I HN 0.314 nan 8.210 nan 0.000 0.414 86 W N 0.536 121.891 121.300 0.093 0.000 2.388 86 W HA -0.180 4.480 4.660 -0.001 0.000 0.294 86 W C 2.655 178.949 176.519 -0.376 0.000 1.212 86 W CA 1.422 58.617 57.345 -0.250 0.000 1.271 86 W CB -1.309 28.081 29.460 -0.117 0.000 1.126 86 W HN 0.327 nan 8.180 nan 0.000 0.535 87 H N -1.183 118.093 119.070 0.343 0.000 2.319 87 H HA -0.242 4.313 4.556 -0.001 0.000 0.299 87 H C 2.287 177.793 175.328 0.295 0.000 1.092 87 H CA 2.702 59.044 56.048 0.490 0.000 1.302 87 H CB -0.493 29.598 29.762 0.549 0.000 1.373 87 H HN 0.090 nan 8.280 nan 0.000 0.497 88 H N -0.575 118.610 119.070 0.192 0.000 2.352 88 H HA -0.112 4.444 4.556 -0.001 0.000 0.299 88 H C 2.058 177.255 175.328 -0.218 0.000 1.097 88 H CA 2.376 58.414 56.048 -0.017 0.000 1.311 88 H CB -0.423 29.261 29.762 -0.130 0.000 1.377 88 H HN 0.381 nan 8.280 nan 0.000 0.504 89 T N 0.356 114.749 114.554 -0.267 0.000 2.684 89 T HA -0.162 4.188 4.350 -0.001 0.000 0.267 89 T C 1.589 176.040 174.700 -0.416 0.000 1.036 89 T CA 1.717 63.600 62.100 -0.363 0.000 1.148 89 T CB -0.443 68.251 68.868 -0.290 0.000 0.863 89 T HN 0.196 nan 8.240 nan 0.000 0.436 90 F N 0.141 119.917 119.950 -0.291 0.000 2.074 90 F HA 0.107 4.633 4.527 -0.000 0.000 0.293 90 F C 2.223 177.723 175.800 -0.500 0.000 1.116 90 F CA 0.427 58.143 58.000 -0.473 0.000 1.212 90 F CB -1.272 37.295 39.000 -0.723 0.000 0.998 90 F HN 0.162 nan 8.300 nan 0.000 0.471 91 Y N -0.452 119.783 120.300 -0.109 0.000 2.337 91 Y HA -0.094 4.455 4.550 -0.001 0.000 0.293 91 Y C 2.433 178.232 175.900 -0.169 0.000 1.123 91 Y CA 1.267 59.278 58.100 -0.149 0.000 1.201 91 Y CB -0.585 37.729 38.460 -0.244 0.000 1.011 91 Y HN 0.111 nan 8.280 nan 0.000 0.545 92 N N -0.101 118.498 118.700 -0.169 0.000 2.420 92 N HA -0.103 4.636 4.740 -0.001 0.000 0.185 92 N C 1.530 176.840 175.510 -0.334 0.000 1.033 92 N CA 0.971 53.847 53.050 -0.290 0.000 0.879 92 N CB 0.207 38.369 38.487 -0.542 0.000 1.071 92 N HN 0.202 nan 8.380 nan 0.000 0.437 93 E N 0.984 120.891 120.200 -0.488 0.000 2.028 93 E HA -0.000 4.349 4.350 -0.001 0.000 0.190 93 E C 2.044 178.551 176.600 -0.155 0.000 0.984 93 E CA 0.672 56.878 56.400 -0.322 0.000 0.800 93 E CB -0.118 29.363 29.700 -0.364 0.000 0.758 93 E HN 0.407 nan 8.360 nan 0.000 0.448 94 L N -0.138 120.996 121.223 -0.149 0.000 2.477 94 L HA 0.175 4.515 4.340 -0.001 0.000 0.220 94 L C 0.365 177.247 176.870 0.021 0.000 1.106 94 L CA -0.040 54.761 54.840 -0.066 0.000 0.851 94 L CB 0.030 41.980 42.059 -0.181 0.000 0.994 94 L HN 0.014 nan 8.230 nan 0.000 0.462 95 R N 0.711 121.189 120.500 -0.037 0.000 3.264 95 R HA -0.135 4.204 4.340 -0.001 0.000 0.251 95 R C -0.734 175.572 176.300 0.009 0.000 0.971 95 R CA 0.595 56.693 56.100 -0.003 0.000 0.658 95 R CB -2.010 28.302 30.300 0.020 0.000 1.095 95 R HN 0.340 nan 8.270 nan 0.000 0.443 96 V N -4.088 115.789 119.914 -0.062 0.000 3.141 96 V HA 0.944 5.064 4.120 -0.001 0.000 0.312 96 V C -0.183 175.785 176.094 -0.211 0.000 1.157 96 V CA -0.675 61.594 62.300 -0.051 0.000 1.041 96 V CB 2.426 34.191 31.823 -0.096 0.000 1.071 96 V HN 0.227 nan 8.190 nan 0.000 0.441 97 A N 2.255 125.016 122.820 -0.098 0.000 2.249 97 A HA 0.780 5.100 4.320 -0.001 0.000 0.314 97 A C -1.241 176.192 177.584 -0.252 0.000 1.290 97 A CA -1.655 50.255 52.037 -0.212 0.000 0.893 97 A CB 0.816 19.800 19.000 -0.027 0.000 1.165 97 A HN 0.794 nan 8.150 nan 0.000 0.530 98 P HA -0.229 nan 4.420 nan 0.000 0.219 98 P C 0.897 177.968 177.300 -0.381 0.000 1.146 98 P CA 1.377 64.016 63.100 -0.769 0.000 0.808 98 P CB 0.209 31.041 31.700 -1.446 0.000 0.779 99 E N 0.819 120.890 120.200 -0.214 0.000 2.472 99 E HA -0.152 4.198 4.350 -0.001 0.000 0.200 99 E C 0.990 177.489 176.600 -0.168 0.000 1.046 99 E CA 0.881 57.201 56.400 -0.134 0.000 0.871 99 E CB -0.524 29.148 29.700 -0.047 0.000 0.806 99 E HN 0.414 nan 8.360 nan 0.000 0.533 100 E N -0.016 120.048 120.200 -0.227 0.000 2.498 100 E HA 0.119 4.469 4.350 -0.001 0.000 0.203 100 E C -0.236 175.951 176.600 -0.688 0.000 1.013 100 E CA -0.003 56.160 56.400 -0.396 0.000 0.927 100 E CB 0.374 29.824 29.700 -0.417 0.000 1.012 100 E HN 0.300 nan 8.360 nan 0.000 0.482 101 H N -0.253 118.692 119.070 -0.207 0.000 2.894 101 H HA 0.290 4.846 4.556 -0.000 0.000 0.367 101 H C -2.696 172.455 175.328 -0.295 0.000 1.144 101 H CA -2.206 53.718 56.048 -0.207 0.000 1.180 101 H CB 1.836 31.512 29.762 -0.143 0.000 1.758 101 H HN -0.120 nan 8.280 nan 0.000 0.541 102 P HA 0.080 nan 4.420 nan 0.000 0.272 102 P C -0.585 176.528 177.300 -0.313 0.000 1.223 102 P CA -0.312 62.465 63.100 -0.538 0.000 0.784 102 P CB 0.905 31.897 31.700 -1.180 0.000 0.923 103 V N 3.336 123.139 119.914 -0.186 0.000 2.525 103 V HA 0.294 4.413 4.120 -0.001 0.000 0.299 103 V C -0.450 175.828 176.094 0.306 0.000 1.034 103 V CA -0.673 61.651 62.300 0.040 0.000 0.863 103 V CB 1.677 33.462 31.823 -0.064 0.000 0.999 103 V HN 0.330 nan 8.190 nan 0.000 0.423 104 L N 6.837 128.278 121.223 0.363 0.000 2.272 104 L HA 0.685 5.024 4.340 -0.001 0.000 0.289 104 L C -0.770 176.184 176.870 0.140 0.000 1.032 104 L CA 0.320 55.354 54.840 0.323 0.000 0.810 104 L CB 0.873 43.034 42.059 0.170 0.000 1.205 104 L HN 0.553 nan 8.230 nan 0.000 0.422 105 L N 3.745 125.047 121.223 0.131 0.000 2.330 105 L HA 0.723 5.062 4.340 -0.001 0.000 0.271 105 L C 0.350 177.285 176.870 0.108 0.000 1.013 105 L CA -0.619 54.275 54.840 0.090 0.000 0.816 105 L CB 2.151 44.232 42.059 0.036 0.000 1.287 105 L HN 0.733 nan 8.230 nan 0.000 0.435 106 T N -1.579 113.045 114.554 0.117 0.000 2.925 106 T HA 0.708 5.057 4.350 -0.001 0.000 0.285 106 T C -0.685 174.087 174.700 0.120 0.000 1.021 106 T CA -0.744 61.413 62.100 0.094 0.000 1.042 106 T CB 1.855 70.765 68.868 0.070 0.000 1.037 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 0.828 121.079 120.200 0.085 0.000 2.393 107 E HA 0.671 5.020 4.350 -0.001 0.000 0.273 107 E C -0.732 175.887 176.600 0.032 0.000 0.918 107 E CA -1.634 54.820 56.400 0.090 0.000 0.773 107 E CB 1.748 31.512 29.700 0.107 0.000 1.275 107 E HN 0.844 nan 8.360 nan 0.000 0.451 108 A N 1.807 124.641 122.820 0.023 0.000 2.346 108 A HA 0.487 4.807 4.320 -0.001 0.000 0.252 108 A C -2.265 175.242 177.584 -0.129 0.000 1.089 108 A CA -1.169 50.834 52.037 -0.057 0.000 0.797 108 A CB -0.368 18.627 19.000 -0.008 0.000 1.047 108 A HN 0.494 nan 8.150 nan 0.000 0.494 109 P HA 0.306 nan 4.420 nan 0.000 0.272 109 P C -0.076 177.114 177.300 -0.183 0.000 1.223 109 P CA 0.003 62.927 63.100 -0.293 0.000 0.784 109 P CB 0.253 31.647 31.700 -0.510 0.000 0.923 110 L N -1.959 119.224 121.223 -0.065 0.000 3.717 110 L HA -0.270 4.070 4.340 -0.001 0.000 0.414 110 L C 0.317 177.210 176.870 0.038 0.000 1.228 110 L CA -0.019 54.825 54.840 0.006 0.000 0.918 110 L CB -1.890 40.187 42.059 0.031 0.000 1.865 110 L HN 0.514 nan 8.230 nan 0.000 0.922 111 N N 1.581 120.308 118.700 0.044 0.000 2.470 111 N HA 0.319 5.059 4.740 -0.001 0.000 0.268 111 N C -2.118 173.458 175.510 0.111 0.000 1.136 111 N CA -1.243 51.860 53.050 0.089 0.000 0.961 111 N CB 0.817 39.366 38.487 0.103 0.000 1.067 111 N HN -0.052 nan 8.380 nan 0.000 0.468 112 P HA -0.017 nan 4.420 nan 0.000 0.264 112 P C 0.287 177.677 177.300 0.151 0.000 1.183 112 P CA 0.141 63.316 63.100 0.125 0.000 0.763 112 P CB 0.536 32.319 31.700 0.138 0.000 0.807 113 K N 2.605 123.079 120.400 0.124 0.000 2.074 113 K HA -0.221 4.099 4.320 -0.001 0.000 0.209 113 K C 1.937 178.683 176.600 0.242 0.000 1.048 113 K CA 1.922 58.315 56.287 0.177 0.000 0.926 113 K CB -0.531 31.972 32.500 0.004 0.000 0.713 113 K HN 0.484 nan 8.250 nan 0.000 0.444 114 A N 1.750 124.667 122.820 0.163 0.000 1.978 114 A HA -0.210 4.109 4.320 -0.001 0.000 0.220 114 A C 1.724 179.389 177.584 0.134 0.000 1.170 114 A CA 1.678 53.798 52.037 0.138 0.000 0.636 114 A CB -0.632 18.432 19.000 0.107 0.000 0.810 114 A HN 0.384 nan 8.150 nan 0.000 0.448 115 N N -0.725 118.105 118.700 0.217 0.000 2.188 115 N HA -0.143 4.597 4.740 -0.001 0.000 0.184 115 N C 1.908 177.570 175.510 0.253 0.000 1.018 115 N CA 1.035 54.287 53.050 0.336 0.000 0.858 115 N CB -0.170 38.600 38.487 0.472 0.000 0.989 115 N HN 0.504 nan 8.380 nan 0.000 0.426 116 R N 1.358 121.984 120.500 0.210 0.000 2.081 116 R HA -0.089 4.250 4.340 -0.001 0.000 0.235 116 R C 1.760 178.095 176.300 0.059 0.000 1.131 116 R CA 1.052 57.241 56.100 0.148 0.000 0.960 116 R CB -0.247 30.134 30.300 0.136 0.000 0.856 116 R HN 0.416 nan 8.270 nan 0.000 0.436 117 E N 0.748 120.973 120.200 0.041 0.000 2.106 117 E HA -0.182 4.168 4.350 -0.001 0.000 0.192 117 E C 1.903 178.485 176.600 -0.029 0.000 0.984 117 E CA 0.852 57.251 56.400 -0.002 0.000 0.806 117 E CB 0.032 29.755 29.700 0.037 0.000 0.750 117 E HN 0.041 nan 8.360 nan 0.000 0.458 118 K N 1.533 121.848 120.400 -0.142 0.000 2.026 118 K HA -0.121 4.199 4.320 -0.001 0.000 0.208 118 K C 2.026 178.469 176.600 -0.262 0.000 1.048 118 K CA 1.283 57.337 56.287 -0.388 0.000 0.929 118 K CB -0.278 31.619 32.500 -1.004 0.000 0.713 118 K HN 0.077 nan 8.250 nan 0.000 0.439 119 M N -0.006 119.553 119.600 -0.069 0.000 2.108 119 M HA -0.202 4.278 4.480 -0.001 0.000 0.261 119 M C 1.416 177.731 176.300 0.024 0.000 1.066 119 M CA 2.122 57.525 55.300 0.171 0.000 1.107 119 M CB -0.360 32.427 32.600 0.311 0.000 1.356 119 M HN 0.180 nan 8.290 nan 0.000 0.406 120 T N 0.351 114.923 114.554 0.031 0.000 2.674 120 T HA -0.259 4.090 4.350 -0.001 0.000 0.265 120 T C 1.645 176.380 174.700 0.058 0.000 1.039 120 T CA 1.939 64.076 62.100 0.062 0.000 1.150 120 T CB -0.417 68.549 68.868 0.164 0.000 0.864 120 T HN 0.580 nan 8.240 nan 0.000 0.427 121 Q N 0.392 120.251 119.800 0.099 0.000 2.096 121 Q HA -0.108 4.232 4.340 -0.001 0.000 0.204 121 Q C 2.291 178.294 176.000 0.004 0.000 0.982 121 Q CA 1.464 57.329 55.803 0.103 0.000 0.850 121 Q CB -0.352 28.457 28.738 0.118 0.000 0.901 121 Q HN 0.546 nan 8.270 nan 0.000 0.422 122 I N 0.128 120.705 120.570 0.012 0.000 2.226 122 I HA -0.291 3.879 4.170 -0.001 0.000 0.245 122 I C 2.373 178.508 176.117 0.029 0.000 1.100 122 I CA 0.754 62.083 61.300 0.049 0.000 1.374 122 I CB -0.226 37.922 38.000 0.246 0.000 1.057 122 I HN 0.365 nan 8.210 nan 0.000 0.413 123 M N -0.238 119.335 119.600 -0.045 0.000 2.086 123 M HA -0.179 4.301 4.480 -0.001 0.000 0.261 123 M C 2.358 178.495 176.300 -0.272 0.000 1.067 123 M CA 2.052 57.269 55.300 -0.139 0.000 1.116 123 M CB -1.078 31.262 32.600 -0.433 0.000 1.348 123 M HN 0.133 nan 8.290 nan 0.000 0.407 124 F N 0.488 120.271 119.950 -0.279 0.000 2.234 124 F HA -0.069 4.458 4.527 -0.001 0.000 0.296 124 F C 2.414 178.063 175.800 -0.251 0.000 1.089 124 F CA 1.040 58.798 58.000 -0.403 0.000 1.343 124 F CB -0.495 37.875 39.000 -1.049 0.000 1.040 124 F HN 0.274 nan 8.300 nan 0.000 0.498 125 E N -1.109 119.075 120.200 -0.027 0.000 2.140 125 E HA -0.041 4.309 4.350 -0.001 0.000 0.191 125 E C 1.908 178.489 176.600 -0.032 0.000 0.973 125 E CA 1.350 57.761 56.400 0.017 0.000 0.829 125 E CB -0.132 29.604 29.700 0.061 0.000 0.781 125 E HN 0.258 nan 8.360 nan 0.000 0.466 126 T N 0.269 114.755 114.554 -0.114 0.000 2.953 126 T HA 0.028 4.378 4.350 -0.001 0.000 0.247 126 T C 1.098 175.605 174.700 -0.321 0.000 1.029 126 T CA 0.616 62.553 62.100 -0.271 0.000 1.144 126 T CB -0.037 68.552 68.868 -0.466 0.000 0.870 126 T HN 0.022 nan 8.240 nan 0.000 0.446 127 F N 1.364 121.341 119.950 0.046 0.000 2.749 127 F HA 0.362 4.888 4.527 -0.001 0.000 0.300 127 F C 0.830 176.577 175.800 -0.089 0.000 1.103 127 F CA -0.887 57.110 58.000 -0.005 0.000 1.342 127 F CB -1.012 37.951 39.000 -0.062 0.000 1.098 127 F HN 0.106 nan 8.300 nan 0.000 0.586 128 N N 0.396 119.131 118.700 0.059 0.000 2.727 128 N HA -0.180 4.560 4.740 -0.001 0.000 0.249 128 N C -0.185 175.310 175.510 -0.025 0.000 1.048 128 N CA 0.472 53.544 53.050 0.035 0.000 0.714 128 N CB -1.325 37.188 38.487 0.043 0.000 0.959 128 N HN 0.330 nan 8.380 nan 0.000 0.544 129 T N -2.061 112.410 114.554 -0.139 0.000 2.940 129 T HA 0.147 4.496 4.350 -0.001 0.000 0.309 129 T C -0.876 173.757 174.700 -0.110 0.000 1.056 129 T CA -1.197 60.752 62.100 -0.251 0.000 1.137 129 T CB 1.374 69.962 68.868 -0.467 0.000 0.976 129 T HN -0.023 nan 8.240 nan 0.000 0.547 130 P HA 0.182 nan 4.420 nan 0.000 0.225 130 P C 0.215 177.545 177.300 0.050 0.000 1.156 130 P CA 0.576 63.661 63.100 -0.024 0.000 0.787 130 P CB 0.134 31.763 31.700 -0.119 0.000 0.802 131 A N -0.784 121.987 122.820 -0.082 0.000 2.597 131 A HA 0.739 5.058 4.320 -0.001 0.000 0.292 131 A C -1.074 176.415 177.584 -0.159 0.000 1.057 131 A CA -0.563 51.462 52.037 -0.020 0.000 0.674 131 A CB 1.053 19.899 19.000 -0.258 0.000 1.278 131 A HN 0.093 nan 8.150 nan 0.000 0.416 132 M N -0.241 119.449 119.600 0.149 0.000 2.773 132 M HA 0.897 5.377 4.480 -0.001 0.000 0.270 132 M C -1.313 175.341 176.300 0.591 0.000 1.238 132 M CA -0.586 54.852 55.300 0.230 0.000 0.832 132 M CB 1.226 33.682 32.600 -0.239 0.000 1.672 132 M HN 1.352 nan 8.290 nan 0.000 0.480 133 Y N -0.539 119.973 120.300 0.353 0.000 2.604 133 Y HA 0.739 5.288 4.550 -0.001 0.000 0.331 133 Y C -2.264 173.729 175.900 0.155 0.000 1.158 133 Y CA -0.905 57.346 58.100 0.252 0.000 1.056 133 Y CB 1.832 40.438 38.460 0.243 0.000 1.330 133 Y HN 0.975 nan 8.280 nan 0.000 0.457 134 V N 4.304 124.155 119.914 -0.106 0.000 2.577 134 V HA 0.969 5.088 4.120 -0.001 0.000 0.303 134 V C -1.459 174.653 176.094 0.030 0.000 1.042 134 V CA 0.114 62.426 62.300 0.020 0.000 0.872 134 V CB 1.146 32.963 31.823 -0.010 0.000 0.998 134 V HN 1.094 nan 8.190 nan 0.000 0.423 135 A N 6.522 129.429 122.820 0.144 0.000 2.401 135 A HA 0.833 5.153 4.320 -0.001 0.000 0.310 135 A C -0.576 177.033 177.584 0.042 0.000 1.075 135 A CA -0.853 51.263 52.037 0.131 0.000 0.746 135 A CB 1.307 20.404 19.000 0.162 0.000 1.277 135 A HN 0.882 nan 8.150 nan 0.000 0.425 136 I N 2.012 122.582 120.570 0.000 0.000 2.556 136 I HA -0.036 4.133 4.170 -0.001 0.000 0.284 136 I C 1.498 177.574 176.117 -0.068 0.000 1.114 136 I CA 0.118 61.397 61.300 -0.036 0.000 1.418 136 I CB 0.941 38.906 38.000 -0.058 0.000 1.394 136 I HN 0.915 nan 8.210 nan 0.000 0.552 137 Q N 4.641 124.412 119.800 -0.050 0.000 2.045 137 Q HA -0.269 4.071 4.340 -0.001 0.000 0.206 137 Q C 2.290 178.244 176.000 -0.077 0.000 0.991 137 Q CA 2.450 58.226 55.803 -0.044 0.000 0.851 137 Q CB -0.214 28.515 28.738 -0.015 0.000 0.911 137 Q HN 0.910 nan 8.270 nan 0.000 0.418 138 A N 0.085 122.851 122.820 -0.089 0.000 1.940 138 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 138 A C 2.334 179.821 177.584 -0.162 0.000 1.176 138 A CA 1.625 53.605 52.037 -0.095 0.000 0.631 138 A CB -0.789 18.162 19.000 -0.082 0.000 0.814 138 A HN 0.246 nan 8.150 nan 0.000 0.446 139 V N 0.074 119.850 119.914 -0.230 0.000 2.343 139 V HA -0.255 3.865 4.120 -0.001 0.000 0.247 139 V C 2.542 178.245 176.094 -0.651 0.000 1.051 139 V CA 1.912 63.946 62.300 -0.444 0.000 1.036 139 V CB -0.763 30.794 31.823 -0.442 0.000 0.654 139 V HN 0.580 nan 8.190 nan 0.000 0.451 140 L N -0.352 120.638 121.223 -0.388 0.000 2.046 140 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 140 L C 2.634 179.429 176.870 -0.126 0.000 1.077 140 L CA 1.588 56.283 54.840 -0.243 0.000 0.747 140 L CB -0.665 41.321 42.059 -0.122 0.000 0.896 140 L HN 0.288 nan 8.230 nan 0.000 0.432 141 S N 0.046 115.685 115.700 -0.101 0.000 2.382 141 S HA -0.170 4.300 4.470 -0.001 0.000 0.228 141 S C 1.857 176.441 174.600 -0.027 0.000 1.027 141 S CA 1.181 59.361 58.200 -0.032 0.000 0.991 141 S CB -0.280 62.909 63.200 -0.019 0.000 0.823 141 S HN 0.231 nan 8.310 nan 0.000 0.469 142 L N 0.723 121.893 121.223 -0.090 0.000 2.046 142 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 142 L C 1.921 178.833 176.870 0.070 0.000 1.077 142 L CA 1.763 56.579 54.840 -0.040 0.000 0.747 142 L CB -0.796 41.205 42.059 -0.097 0.000 0.896 142 L HN 0.241 nan 8.230 nan 0.000 0.432 143 Y N -0.047 120.223 120.300 -0.050 0.000 2.165 143 Y HA -0.169 4.380 4.550 -0.001 0.000 0.286 143 Y C 2.636 178.504 175.900 -0.054 0.000 1.155 143 Y CA 0.723 58.782 58.100 -0.069 0.000 1.164 143 Y CB -1.572 36.822 38.460 -0.110 0.000 0.978 143 Y HN 0.299 nan 8.280 nan 0.000 0.513 144 A N -0.313 122.585 122.820 0.128 0.000 2.024 144 A HA -0.173 4.147 4.320 -0.001 0.000 0.220 144 A C 2.317 179.938 177.584 0.061 0.000 1.164 144 A CA 1.927 54.007 52.037 0.072 0.000 0.643 144 A CB -0.930 18.108 19.000 0.065 0.000 0.806 144 A HN 0.459 nan 8.150 nan 0.000 0.451 145 S N -1.822 113.916 115.700 0.064 0.000 2.593 145 S HA 0.380 4.849 4.470 -0.001 0.000 0.217 145 S C 1.266 175.895 174.600 0.049 0.000 0.966 145 S CA 0.975 59.207 58.200 0.052 0.000 0.914 145 S CB -0.432 62.797 63.200 0.049 0.000 0.776 145 S HN 1.945 nan 8.310 nan 0.000 0.523 146 G N 1.050 109.882 108.800 0.052 0.000 2.149 146 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.235 146 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.235 146 G C -0.059 174.865 174.900 0.040 0.000 1.018 146 G CA -0.027 45.092 45.100 0.032 0.000 0.728 146 G HN 0.646 nan 8.290 nan 0.000 0.508 147 R N -1.371 119.174 120.500 0.074 0.000 2.854 147 R HA 0.733 5.073 4.340 -0.001 0.000 0.271 147 R C 1.094 177.474 176.300 0.133 0.000 0.994 147 R CA -0.214 55.932 56.100 0.076 0.000 0.945 147 R CB 1.319 31.658 30.300 0.066 0.000 1.194 147 R HN 0.273 nan 8.270 nan 0.000 0.476 148 T N -3.635 110.975 114.554 0.093 0.000 2.975 148 T HA 0.161 4.511 4.350 -0.001 0.000 0.261 148 T C 0.394 175.128 174.700 0.056 0.000 0.984 148 T CA 0.014 62.187 62.100 0.122 0.000 0.911 148 T CB 0.595 69.492 68.868 0.047 0.000 1.127 148 T HN 0.388 nan 8.240 nan 0.000 0.514 149 T N 1.143 115.728 114.554 0.051 0.000 2.886 149 T HA 0.738 5.088 4.350 -0.001 0.000 0.292 149 T C -0.173 174.581 174.700 0.091 0.000 1.012 149 T CA -0.105 62.046 62.100 0.084 0.000 0.982 149 T CB 1.656 70.588 68.868 0.107 0.000 1.018 149 T HN 0.748 nan 8.240 nan 0.000 0.451 150 G N 1.472 110.328 108.800 0.093 0.000 2.337 150 G HA2 0.387 4.346 3.960 -0.001 0.000 0.298 150 G HA3 0.387 4.346 3.960 -0.001 0.000 0.298 150 G C -2.115 172.803 174.900 0.030 0.000 1.335 150 G CA -0.891 44.246 45.100 0.061 0.000 0.875 150 G HN 0.852 nan 8.290 nan 0.000 0.579 151 I N 0.408 120.985 120.570 0.012 0.000 2.433 151 I HA 0.692 4.862 4.170 -0.001 0.000 0.292 151 I C -0.607 175.512 176.117 0.002 0.000 1.001 151 I CA -1.113 60.181 61.300 -0.010 0.000 1.119 151 I CB 1.671 39.646 38.000 -0.041 0.000 1.289 151 I HN 0.360 nan 8.210 nan 0.000 0.438 152 V N 7.935 127.845 119.914 -0.006 0.000 2.435 152 V HA 0.312 4.432 4.120 -0.001 0.000 0.290 152 V C -0.356 175.745 176.094 0.013 0.000 1.030 152 V CA -0.684 61.617 62.300 0.002 0.000 0.881 152 V CB 1.555 33.368 31.823 -0.016 0.000 0.983 152 V HN 0.543 nan 8.190 nan 0.000 0.445 153 L N 4.840 126.077 121.223 0.024 0.000 2.272 153 L HA 0.575 4.915 4.340 -0.001 0.000 0.284 153 L C -0.428 176.460 176.870 0.029 0.000 1.045 153 L CA 0.215 55.071 54.840 0.027 0.000 0.842 153 L CB 0.898 42.975 42.059 0.029 0.000 1.224 153 L HN 0.639 nan 8.230 nan 0.000 0.430 154 D N 3.064 123.489 120.400 0.042 0.000 2.373 154 D HA 0.279 4.919 4.640 -0.001 0.000 0.227 154 D C -1.206 175.120 176.300 0.044 0.000 1.091 154 D CA 0.105 54.132 54.000 0.045 0.000 0.840 154 D CB 1.454 42.289 40.800 0.059 0.000 1.060 154 D HN 0.467 nan 8.370 nan 0.000 0.502 155 S N 2.528 118.242 115.700 0.022 0.000 2.640 155 S HA 0.708 5.178 4.470 -0.001 0.000 0.320 155 S C 0.249 174.854 174.600 0.008 0.000 1.097 155 S CA -0.495 57.711 58.200 0.011 0.000 1.092 155 S CB 0.866 64.070 63.200 0.006 0.000 0.988 155 S HN 0.546 nan 8.310 nan 0.000 0.470 156 G N 2.828 111.634 108.800 0.011 0.000 3.310 156 G HA2 0.255 4.215 3.960 -0.001 0.000 0.176 156 G HA3 0.255 4.215 3.960 -0.001 0.000 0.176 156 G C 0.251 175.148 174.900 -0.005 0.000 1.307 156 G CA 0.008 45.108 45.100 -0.000 0.000 0.935 156 G HN 0.595 nan 8.290 nan 0.000 0.628 157 D N -1.122 119.274 120.400 -0.007 0.000 2.290 157 D HA 0.113 4.753 4.640 -0.001 0.000 0.224 157 D C 2.261 178.558 176.300 -0.004 0.000 0.967 157 D CA 1.290 55.282 54.000 -0.013 0.000 0.893 157 D CB -0.122 40.663 40.800 -0.025 0.000 1.037 157 D HN 0.363 nan 8.370 nan 0.000 0.477 158 G N -0.308 108.496 108.800 0.007 0.000 3.159 158 G HA2 0.388 4.347 3.960 -0.001 0.000 0.232 158 G HA3 0.388 4.347 3.960 -0.001 0.000 0.232 158 G C -0.174 174.804 174.900 0.129 0.000 1.116 158 G CA 0.153 45.287 45.100 0.057 0.000 0.767 158 G HN 0.216 nan 8.290 nan 0.000 0.547 159 V N -0.652 119.292 119.914 0.051 0.000 3.236 159 V HA 0.694 4.814 4.120 -0.001 0.000 0.287 159 V C -1.651 174.413 176.094 -0.050 0.000 1.491 159 V CA -0.563 61.730 62.300 -0.013 0.000 1.037 159 V CB 2.150 33.984 31.823 0.018 0.000 1.160 159 V HN 0.076 nan 8.190 nan 0.000 0.453 160 S N 2.333 117.933 115.700 -0.167 0.000 2.548 160 S HA 0.874 5.343 4.470 -0.001 0.000 0.286 160 S C -1.527 172.899 174.600 -0.290 0.000 1.098 160 S CA -0.487 57.638 58.200 -0.127 0.000 0.930 160 S CB 1.740 64.880 63.200 -0.100 0.000 1.070 160 S HN 0.900 nan 8.310 nan 0.000 0.480 161 H N 0.179 119.234 119.070 -0.025 0.000 2.930 161 H HA 0.558 5.114 4.556 -0.001 0.000 0.371 161 H C -0.666 174.643 175.328 -0.033 0.000 1.169 161 H CA -0.700 55.330 56.048 -0.029 0.000 1.157 161 H CB 1.762 31.511 29.762 -0.022 0.000 1.789 161 H HN 0.594 nan 8.280 nan 0.000 0.547 162 T N 0.225 114.835 114.554 0.095 0.000 2.791 162 T HA 0.552 4.902 4.350 -0.001 0.000 0.288 162 T C -0.788 173.923 174.700 0.018 0.000 0.999 162 T CA -0.811 61.307 62.100 0.030 0.000 0.952 162 T CB 0.480 69.344 68.868 -0.007 0.000 0.938 162 T HN 0.246 nan 8.240 nan 0.000 0.444 163 V N 5.357 125.271 119.914 -0.002 0.000 2.325 163 V HA 0.392 4.511 4.120 -0.001 0.000 0.280 163 V C -2.570 173.498 176.094 -0.044 0.000 1.016 163 V CA -2.112 60.169 62.300 -0.032 0.000 0.818 163 V CB 1.256 33.053 31.823 -0.044 0.000 1.019 163 V HN 0.714 nan 8.190 nan 0.000 0.434 164 P HA 0.458 nan 4.420 nan 0.000 0.281 164 P C -0.695 176.598 177.300 -0.012 0.000 1.252 164 P CA 0.036 63.104 63.100 -0.054 0.000 0.778 164 P CB 0.759 32.397 31.700 -0.105 0.000 0.895 165 I N 3.555 124.145 120.570 0.033 0.000 2.499 165 I HA 0.369 4.538 4.170 -0.001 0.000 0.288 165 I C -1.050 175.178 176.117 0.185 0.000 1.048 165 I CA -0.851 60.495 61.300 0.076 0.000 1.062 165 I CB 1.822 39.824 38.000 0.003 0.000 1.238 165 I HN 0.276 nan 8.210 nan 0.000 0.426 166 Y N 5.636 125.983 120.300 0.077 0.000 2.326 166 Y HA 0.331 4.881 4.550 -0.001 0.000 0.329 166 Y C 0.159 176.162 175.900 0.172 0.000 0.973 166 Y CA -0.827 57.333 58.100 0.101 0.000 1.162 166 Y CB 0.966 39.481 38.460 0.092 0.000 1.147 166 Y HN 0.631 nan 8.280 nan 0.000 0.456 167 E N 4.112 124.136 120.200 -0.294 0.000 2.476 167 E HA -0.238 4.111 4.350 -0.001 0.000 0.251 167 E C 1.084 177.675 176.600 -0.016 0.000 1.130 167 E CA 1.352 57.636 56.400 -0.193 0.000 0.736 167 E CB -1.518 28.029 29.700 -0.256 0.000 1.298 167 E HN 1.300 nan 8.360 nan 0.000 0.400 168 G N -1.282 107.507 108.800 -0.018 0.000 2.199 168 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.254 168 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.254 168 G C -0.096 174.637 174.900 -0.279 0.000 0.982 168 G CA 0.465 45.508 45.100 -0.096 0.000 0.632 168 G HN 0.261 nan 8.290 nan 0.000 0.529 169 Y N 1.388 121.726 120.300 0.063 0.000 2.331 169 Y HA 0.684 5.234 4.550 -0.001 0.000 0.338 169 Y C 0.768 176.702 175.900 0.057 0.000 0.976 169 Y CA -0.441 57.699 58.100 0.067 0.000 1.137 169 Y CB 1.589 40.101 38.460 0.087 0.000 1.172 169 Y HN 0.444 nan 8.280 nan 0.000 0.478 170 A N 4.256 127.162 122.820 0.144 0.000 2.407 170 A HA 0.473 4.793 4.320 -0.001 0.000 0.248 170 A C -0.445 177.198 177.584 0.098 0.000 1.082 170 A CA -0.454 51.626 52.037 0.071 0.000 0.785 170 A CB 0.101 19.109 19.000 0.013 0.000 1.020 170 A HN 0.858 nan 8.150 nan 0.000 0.489 171 L N 4.473 125.709 121.223 0.023 0.000 2.314 171 L HA 0.260 4.600 4.340 -0.001 0.000 0.275 171 L C -1.296 175.487 176.870 -0.145 0.000 1.068 171 L CA -1.623 53.199 54.840 -0.031 0.000 0.894 171 L CB 1.177 43.141 42.059 -0.159 0.000 1.275 171 L HN 0.633 nan 8.230 nan 0.000 0.432 172 P HA -0.261 nan 4.420 nan 0.000 0.217 172 P C 1.260 178.556 177.300 -0.007 0.000 1.151 172 P CA 1.688 64.797 63.100 0.014 0.000 0.849 172 P CB -0.166 31.578 31.700 0.074 0.000 0.787 173 H N -0.320 118.751 119.070 0.002 0.000 2.457 173 H HA 0.169 4.724 4.556 -0.001 0.000 0.294 173 H C 1.455 176.774 175.328 -0.016 0.000 1.064 173 H CA 1.410 57.454 56.048 -0.008 0.000 1.330 173 H CB -0.861 28.892 29.762 -0.015 0.000 1.395 173 H HN 0.137 nan 8.280 nan 0.000 0.541 174 A N 1.315 123.816 122.820 -0.533 0.000 2.348 174 A HA 0.295 4.615 4.320 -0.001 0.000 0.224 174 A C 1.060 178.535 177.584 -0.182 0.000 1.227 174 A CA -0.502 51.334 52.037 -0.336 0.000 0.885 174 A CB -0.076 18.661 19.000 -0.438 0.000 0.933 174 A HN 0.216 nan 8.150 nan 0.000 0.506 175 I N 1.158 121.648 120.570 -0.133 0.000 2.588 175 I HA 0.185 4.355 4.170 -0.001 0.000 0.283 175 I C -0.444 175.671 176.117 -0.004 0.000 1.119 175 I CA 0.307 61.577 61.300 -0.050 0.000 1.419 175 I CB 0.922 38.907 38.000 -0.025 0.000 1.394 175 I HN 0.132 nan 8.210 nan 0.000 0.562 176 L N 6.688 127.924 121.223 0.022 0.000 2.362 176 L HA 0.560 4.900 4.340 -0.001 0.000 0.271 176 L C -0.168 176.723 176.870 0.034 0.000 1.002 176 L CA -0.722 54.125 54.840 0.013 0.000 0.818 176 L CB 2.079 44.120 42.059 -0.030 0.000 1.298 176 L HN 0.568 nan 8.230 nan 0.000 0.420 177 R N 2.718 123.199 120.500 -0.032 0.000 2.445 177 R HA 0.635 4.975 4.340 -0.001 0.000 0.308 177 R C -1.731 174.438 176.300 -0.218 0.000 0.961 177 R CA -0.718 55.246 56.100 -0.226 0.000 0.862 177 R CB 1.578 31.778 30.300 -0.167 0.000 1.144 177 R HN 0.429 nan 8.270 nan 0.000 0.447 178 L N 4.231 125.284 121.223 -0.283 0.000 2.342 178 L HA 0.328 4.667 4.340 -0.001 0.000 0.276 178 L C -0.992 175.759 176.870 -0.199 0.000 0.997 178 L CA -0.243 54.481 54.840 -0.193 0.000 0.838 178 L CB 1.842 43.808 42.059 -0.155 0.000 1.224 178 L HN 0.664 nan 8.230 nan 0.000 0.416 179 D N 6.212 126.509 120.400 -0.172 0.000 2.934 179 D HA 0.161 4.801 4.640 -0.001 0.000 0.237 179 D C -0.663 175.564 176.300 -0.121 0.000 1.158 179 D CA 0.346 54.245 54.000 -0.168 0.000 0.971 179 D CB 0.301 40.980 40.800 -0.201 0.000 1.123 179 D HN 0.140 nan 8.370 nan 0.000 0.467 180 L N 0.901 122.060 121.223 -0.106 0.000 2.528 180 L HA 0.615 4.955 4.340 -0.001 0.000 0.267 180 L C -1.465 175.367 176.870 -0.063 0.000 0.961 180 L CA -0.266 54.525 54.840 -0.082 0.000 0.866 180 L CB 1.311 43.313 42.059 -0.096 0.000 1.248 180 L HN 0.123 nan 8.230 nan 0.000 0.404 181 A N 3.235 126.036 122.820 -0.032 0.000 2.765 181 A HA 0.686 5.005 4.320 -0.001 0.000 0.305 181 A C 0.913 178.507 177.584 0.016 0.000 1.229 181 A CA 0.120 52.151 52.037 -0.009 0.000 0.653 181 A CB 0.016 19.012 19.000 -0.006 0.000 1.375 181 A HN 0.867 nan 8.150 nan 0.000 0.540 182 G N -0.228 108.588 108.800 0.027 0.000 2.505 182 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.220 182 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.220 182 G C 1.417 176.331 174.900 0.024 0.000 1.145 182 G CA 1.488 46.611 45.100 0.037 0.000 0.761 182 G HN 0.678 nan 8.290 nan 0.000 0.571 183 R N 0.250 120.752 120.500 0.003 0.000 2.083 183 R HA -0.072 4.268 4.340 -0.001 0.000 0.237 183 R C 2.306 178.610 176.300 0.006 0.000 1.137 183 R CA 1.616 57.711 56.100 -0.009 0.000 0.951 183 R CB -0.318 29.964 30.300 -0.030 0.000 0.851 183 R HN 0.413 nan 8.270 nan 0.000 0.434 184 D N 0.562 120.968 120.400 0.010 0.000 2.144 184 D HA -0.155 4.484 4.640 -0.001 0.000 0.199 184 D C 2.011 178.343 176.300 0.052 0.000 0.984 184 D CA 1.048 55.056 54.000 0.014 0.000 0.834 184 D CB -0.029 40.762 40.800 -0.015 0.000 0.955 184 D HN 0.251 nan 8.370 nan 0.000 0.465 185 L N 0.845 122.104 121.223 0.060 0.000 2.093 185 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 185 L C 2.651 179.577 176.870 0.093 0.000 1.085 185 L CA 0.957 55.862 54.840 0.107 0.000 0.755 185 L CB -0.699 41.431 42.059 0.117 0.000 0.904 185 L HN -0.009 nan 8.230 nan 0.000 0.435 186 T N -0.728 113.855 114.554 0.049 0.000 2.708 186 T HA -0.175 4.175 4.350 -0.001 0.000 0.266 186 T C 1.449 176.151 174.700 0.003 0.000 1.037 186 T CA 1.584 63.686 62.100 0.004 0.000 1.146 186 T CB -0.227 68.633 68.868 -0.013 0.000 0.865 186 T HN 0.302 nan 8.240 nan 0.000 0.435 187 D N 0.018 120.438 120.400 0.034 0.000 2.144 187 D HA -0.071 4.569 4.640 -0.001 0.000 0.199 187 D C 1.678 178.034 176.300 0.094 0.000 0.984 187 D CA 0.792 54.821 54.000 0.048 0.000 0.834 187 D CB -0.378 40.450 40.800 0.045 0.000 0.955 187 D HN 0.387 nan 8.370 nan 0.000 0.465 188 Y N 1.136 121.417 120.300 -0.032 0.000 2.242 188 Y HA -0.109 4.441 4.550 -0.001 0.000 0.291 188 Y C 2.011 177.878 175.900 -0.055 0.000 1.137 188 Y CA 0.682 58.760 58.100 -0.037 0.000 1.181 188 Y CB -0.467 37.965 38.460 -0.046 0.000 0.989 188 Y HN -0.074 nan 8.280 nan 0.000 0.527 189 L N 0.009 121.139 121.223 -0.155 0.000 2.093 189 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 189 L C 2.184 178.927 176.870 -0.212 0.000 1.085 189 L CA 1.789 56.465 54.840 -0.274 0.000 0.755 189 L CB -0.718 41.215 42.059 -0.210 0.000 0.904 189 L HN 0.282 nan 8.230 nan 0.000 0.435 190 M N -0.757 118.773 119.600 -0.117 0.000 2.117 190 M HA -0.255 4.225 4.480 -0.001 0.000 0.262 190 M C 2.315 178.633 176.300 0.031 0.000 1.065 190 M CA 2.001 57.286 55.300 -0.025 0.000 1.114 190 M CB -0.422 32.200 32.600 0.037 0.000 1.361 190 M HN 0.201 nan 8.290 nan 0.000 0.408 191 K N 1.417 121.813 120.400 -0.006 0.000 2.026 191 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 191 K C 1.764 178.339 176.600 -0.042 0.000 1.048 191 K CA 1.641 57.934 56.287 0.010 0.000 0.929 191 K CB -0.289 32.249 32.500 0.064 0.000 0.713 191 K HN 0.525 nan 8.250 nan 0.000 0.439 192 I N -1.639 118.819 120.570 -0.185 0.000 2.617 192 I HA -0.119 4.050 4.170 -0.001 0.000 0.256 192 I C 1.790 177.856 176.117 -0.086 0.000 1.167 192 I CA 0.840 62.023 61.300 -0.196 0.000 1.469 192 I CB -0.238 37.514 38.000 -0.414 0.000 1.098 192 I HN 0.063 nan 8.210 nan 0.000 0.436 193 L N 1.037 122.244 121.223 -0.027 0.000 2.156 193 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 193 L C 2.631 179.658 176.870 0.261 0.000 1.095 193 L CA 1.432 56.364 54.840 0.154 0.000 0.770 193 L CB -0.663 41.491 42.059 0.158 0.000 0.914 193 L HN 0.277 nan 8.230 nan 0.000 0.439 194 T N -0.841 113.830 114.554 0.196 0.000 2.821 194 T HA -0.162 4.187 4.350 -0.001 0.000 0.267 194 T C 1.670 176.399 174.700 0.049 0.000 1.046 194 T CA 1.107 63.293 62.100 0.143 0.000 1.139 194 T CB -0.081 68.853 68.868 0.109 0.000 0.871 194 T HN 0.358 nan 8.240 nan 0.000 0.454 195 E N 0.532 120.745 120.200 0.022 0.000 2.204 195 E HA -0.100 4.249 4.350 -0.001 0.000 0.194 195 E C 2.317 178.894 176.600 -0.038 0.000 0.989 195 E CA 0.508 56.903 56.400 -0.008 0.000 0.824 195 E CB -0.025 29.670 29.700 -0.009 0.000 0.756 195 E HN 0.118 nan 8.360 nan 0.000 0.477 196 R N -0.112 120.362 120.500 -0.044 0.000 2.148 196 R HA -0.070 4.269 4.340 -0.001 0.000 0.227 196 R C 1.255 177.423 176.300 -0.220 0.000 1.103 196 R CA 1.708 57.743 56.100 -0.108 0.000 0.983 196 R CB -0.002 30.254 30.300 -0.073 0.000 0.874 196 R HN 0.220 nan 8.270 nan 0.000 0.451 197 G N -3.371 105.304 108.800 -0.208 0.000 2.425 197 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.177 197 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.177 197 G C -0.331 174.413 174.900 -0.261 0.000 0.999 197 G CA -0.131 44.815 45.100 -0.257 0.000 0.723 197 G HN 0.163 nan 8.290 nan 0.000 0.491 198 Y N 0.792 121.092 120.300 -0.001 0.000 2.540 198 Y HA 0.783 5.332 4.550 -0.001 0.000 0.371 198 Y C 1.090 176.910 175.900 -0.132 0.000 1.337 198 Y CA -0.587 57.472 58.100 -0.067 0.000 1.590 198 Y CB 0.930 39.413 38.460 0.038 0.000 1.676 198 Y HN 0.172 nan 8.280 nan 0.000 0.614 199 S N 0.254 115.862 115.700 -0.154 0.000 2.511 199 S HA 0.482 4.951 4.470 -0.001 0.000 0.233 199 S C -1.975 172.375 174.600 -0.416 0.000 1.104 199 S CA -0.481 57.609 58.200 -0.183 0.000 1.129 199 S CB -0.852 62.268 63.200 -0.133 0.000 1.159 199 S HN 0.383 nan 8.310 nan 0.000 0.451 200 F N 3.178 123.150 119.950 0.037 0.000 2.430 200 F HA 0.411 4.938 4.527 -0.001 0.000 0.362 200 F C 1.398 177.202 175.800 0.006 0.000 1.103 200 F CA -0.481 57.525 58.000 0.010 0.000 1.045 200 F CB 2.115 41.107 39.000 -0.012 0.000 1.276 200 F HN 0.618 nan 8.300 nan 0.000 0.444 201 T N -3.327 111.300 114.554 0.122 0.000 3.051 201 T HA 0.091 4.441 4.350 -0.001 0.000 0.254 201 T C 0.770 175.506 174.700 0.061 0.000 0.916 201 T CA 0.383 62.531 62.100 0.079 0.000 0.894 201 T CB -0.088 68.805 68.868 0.042 0.000 1.251 201 T HN 0.418 nan 8.240 nan 0.000 0.517 202 T N 1.372 115.960 114.554 0.058 0.000 2.816 202 T HA 0.369 4.718 4.350 -0.001 0.000 0.282 202 T C 1.769 176.501 174.700 0.052 0.000 0.993 202 T CA 0.415 62.541 62.100 0.044 0.000 0.994 202 T CB 1.167 70.054 68.868 0.032 0.000 1.025 202 T HN 0.318 nan 8.240 nan 0.000 0.529 203 T N -1.156 113.421 114.554 0.039 0.000 2.833 203 T HA -0.134 4.216 4.350 -0.001 0.000 0.269 203 T C 1.518 176.245 174.700 0.045 0.000 1.054 203 T CA 1.431 63.553 62.100 0.038 0.000 1.135 203 T CB -0.662 68.225 68.868 0.033 0.000 0.869 203 T HN 0.774 nan 8.240 nan 0.000 0.466 204 E N 1.245 121.473 120.200 0.047 0.000 2.072 204 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 204 E C 2.400 179.048 176.600 0.079 0.000 0.985 204 E CA 1.290 57.722 56.400 0.053 0.000 0.801 204 E CB -0.139 29.588 29.700 0.045 0.000 0.750 204 E HN 0.689 nan 8.360 nan 0.000 0.452 205 E N 0.550 120.814 120.200 0.106 0.000 2.204 205 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 205 E C 2.069 178.755 176.600 0.144 0.000 0.989 205 E CA 0.369 56.885 56.400 0.195 0.000 0.824 205 E CB -0.007 29.841 29.700 0.247 0.000 0.756 205 E HN 0.087 nan 8.360 nan 0.000 0.477 206 R N 1.032 121.580 120.500 0.080 0.000 2.092 206 R HA -0.143 4.197 4.340 -0.001 0.000 0.231 206 R C 1.769 178.070 176.300 0.001 0.000 1.119 206 R CA 1.138 57.256 56.100 0.030 0.000 0.970 206 R CB 0.173 30.488 30.300 0.024 0.000 0.864 206 R HN 0.021 nan 8.270 nan 0.000 0.440 207 E N 0.660 120.873 120.200 0.022 0.000 2.106 207 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 207 E C 2.031 178.634 176.600 0.004 0.000 0.984 207 E CA 1.080 57.489 56.400 0.015 0.000 0.806 207 E CB -0.114 29.606 29.700 0.033 0.000 0.750 207 E HN 0.482 nan 8.360 nan 0.000 0.458 208 I N 0.491 121.074 120.570 0.022 0.000 2.202 208 I HA -0.218 3.952 4.170 -0.001 0.000 0.242 208 I C 2.366 178.384 176.117 -0.165 0.000 1.091 208 I CA 0.721 62.030 61.300 0.015 0.000 1.368 208 I CB -0.265 37.808 38.000 0.121 0.000 1.058 208 I HN -0.080 nan 8.210 nan 0.000 0.410 209 V N 0.926 120.690 119.914 -0.250 0.000 2.490 209 V HA -0.261 3.859 4.120 -0.001 0.000 0.250 209 V C 2.608 178.548 176.094 -0.256 0.000 1.061 209 V CA 1.757 63.817 62.300 -0.401 0.000 1.064 209 V CB -0.862 30.722 31.823 -0.399 0.000 0.670 209 V HN 0.424 nan 8.190 nan 0.000 0.461 210 R N 0.266 120.679 120.500 -0.145 0.000 2.096 210 R HA -0.237 4.102 4.340 -0.001 0.000 0.235 210 R C 2.064 178.302 176.300 -0.104 0.000 1.127 210 R CA 2.257 58.300 56.100 -0.096 0.000 0.968 210 R CB -0.353 29.917 30.300 -0.051 0.000 0.861 210 R HN 0.606 nan 8.270 nan 0.000 0.440 211 D N 0.014 120.352 120.400 -0.102 0.000 2.117 211 D HA -0.106 4.534 4.640 -0.001 0.000 0.198 211 D C 1.919 178.126 176.300 -0.155 0.000 0.982 211 D CA 1.275 55.236 54.000 -0.065 0.000 0.828 211 D CB 0.026 40.849 40.800 0.039 0.000 0.967 211 D HN 0.287 nan 8.370 nan 0.000 0.464 212 I N 0.312 120.647 120.570 -0.390 0.000 2.208 212 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 212 I C 2.499 178.462 176.117 -0.258 0.000 1.097 212 I CA 1.050 62.011 61.300 -0.564 0.000 1.363 212 I CB -0.348 37.165 38.000 -0.811 0.000 1.051 212 I HN 0.076 nan 8.210 nan 0.000 0.413 213 K N 1.404 121.688 120.400 -0.193 0.000 2.009 213 K HA -0.234 4.086 4.320 -0.001 0.000 0.210 213 K C 1.903 178.484 176.600 -0.031 0.000 1.049 213 K CA 1.887 58.136 56.287 -0.063 0.000 0.929 213 K CB -0.082 32.399 32.500 -0.032 0.000 0.714 213 K HN 0.346 nan 8.250 nan 0.000 0.440 214 E N -0.080 120.069 120.200 -0.084 0.000 2.268 214 E HA -0.136 4.213 4.350 -0.001 0.000 0.195 214 E C 1.782 178.346 176.600 -0.060 0.000 0.995 214 E CA 0.973 57.305 56.400 -0.112 0.000 0.836 214 E CB 0.211 29.851 29.700 -0.100 0.000 0.763 214 E HN 0.323 nan 8.360 nan 0.000 0.491 215 K N -0.205 120.181 120.400 -0.022 0.000 2.244 215 K HA 0.143 4.463 4.320 -0.001 0.000 0.200 215 K C 1.652 178.286 176.600 0.056 0.000 1.052 215 K CA 0.410 56.712 56.287 0.025 0.000 0.980 215 K CB 0.537 33.080 32.500 0.071 0.000 0.838 215 K HN 0.055 nan 8.250 nan 0.000 0.481 216 L N 0.175 121.429 121.223 0.052 0.000 2.817 216 L HA 0.213 4.553 4.340 -0.001 0.000 0.248 216 L C 0.467 177.447 176.870 0.183 0.000 1.133 216 L CA -0.439 54.462 54.840 0.101 0.000 0.935 216 L CB 0.757 42.852 42.059 0.061 0.000 1.266 216 L HN 0.052 nan 8.230 nan 0.000 0.535 217 C N 0.654 120.066 119.300 0.187 0.000 2.595 217 C HA 0.439 4.898 4.460 -0.001 0.000 0.384 217 C C -0.020 175.238 174.990 0.447 0.000 1.289 217 C CA -0.330 58.843 59.018 0.259 0.000 2.372 217 C CB 0.013 27.937 27.740 0.306 0.000 2.593 217 C HN 0.420 nan 8.230 nan 0.000 0.639 218 Y N -1.664 118.778 120.300 0.237 0.000 2.677 218 Y HA 0.648 5.197 4.550 -0.001 0.000 0.334 218 Y C -1.308 174.687 175.900 0.159 0.000 1.196 218 Y CA -1.308 56.928 58.100 0.227 0.000 1.059 218 Y CB 0.377 38.934 38.460 0.163 0.000 1.315 218 Y HN 0.270 nan 8.280 nan 0.000 0.455 219 V N 3.066 123.144 119.914 0.272 0.000 2.364 219 V HA 0.708 4.827 4.120 -0.001 0.000 0.272 219 V C 0.491 176.687 176.094 0.170 0.000 1.036 219 V CA -0.227 62.149 62.300 0.126 0.000 0.880 219 V CB 0.590 32.514 31.823 0.168 0.000 0.991 219 V HN 1.023 nan 8.190 nan 0.000 0.460 220 A N 4.315 127.153 122.820 0.029 0.000 2.407 220 A HA 0.416 4.736 4.320 -0.001 0.000 0.248 220 A C 0.914 178.455 177.584 -0.071 0.000 1.082 220 A CA -0.268 51.757 52.037 -0.019 0.000 0.785 220 A CB 0.353 19.158 19.000 -0.325 0.000 1.020 220 A HN 0.859 nan 8.150 nan 0.000 0.489 221 L N 0.697 121.882 121.223 -0.065 0.000 2.109 221 L HA 0.090 4.430 4.340 -0.001 0.000 0.207 221 L C 0.432 177.230 176.870 -0.120 0.000 1.086 221 L CA 2.201 56.984 54.840 -0.096 0.000 0.760 221 L CB -0.232 41.788 42.059 -0.066 0.000 0.910 221 L HN 0.813 nan 8.230 nan 0.000 0.437 222 D N -2.406 117.927 120.400 -0.112 0.000 2.476 222 D HA 0.094 4.734 4.640 -0.001 0.000 0.251 222 D C 0.596 176.847 176.300 -0.081 0.000 1.291 222 D CA -0.460 53.491 54.000 -0.082 0.000 0.939 222 D CB 0.597 41.351 40.800 -0.076 0.000 1.221 222 D HN 0.025 nan 8.370 nan 0.000 0.567 223 F N 3.383 123.247 119.950 -0.144 0.000 2.043 223 F HA -0.155 4.372 4.527 -0.001 0.000 0.297 223 F C 1.945 177.714 175.800 -0.051 0.000 1.121 223 F CA 2.154 60.102 58.000 -0.087 0.000 1.199 223 F CB -0.009 39.010 39.000 0.031 0.000 0.968 223 F HN 0.582 nan 8.300 nan 0.000 0.478 224 E N -0.484 119.675 120.200 -0.069 0.000 2.058 224 E HA -0.340 4.010 4.350 -0.001 0.000 0.194 224 E C 2.246 178.731 176.600 -0.191 0.000 0.997 224 E CA 1.419 57.727 56.400 -0.154 0.000 0.801 224 E CB -0.335 29.369 29.700 0.007 0.000 0.746 224 E HN 0.485 nan 8.360 nan 0.000 0.450 225 Q N 0.957 120.667 119.800 -0.151 0.000 2.084 225 Q HA -0.223 4.116 4.340 -0.001 0.000 0.202 225 Q C 1.820 177.694 176.000 -0.210 0.000 0.978 225 Q CA 2.096 57.813 55.803 -0.143 0.000 0.844 225 Q CB -0.223 28.447 28.738 -0.114 0.000 0.898 225 Q HN 0.209 nan 8.270 nan 0.000 0.426 226 E N -1.019 118.968 120.200 -0.354 0.000 2.110 226 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 226 E C 1.694 178.076 176.600 -0.363 0.000 0.988 226 E CA 1.346 57.417 56.400 -0.549 0.000 0.804 226 E CB -0.079 28.900 29.700 -1.201 0.000 0.745 226 E HN 0.356 nan 8.360 nan 0.000 0.458 227 M N -0.331 119.084 119.600 -0.309 0.000 2.159 227 M HA -0.057 4.422 4.480 -0.001 0.000 0.263 227 M C 2.257 178.524 176.300 -0.056 0.000 1.063 227 M CA 1.491 56.740 55.300 -0.085 0.000 1.110 227 M CB -1.047 31.368 32.600 -0.309 0.000 1.374 227 M HN 0.220 nan 8.290 nan 0.000 0.411 228 A N -0.219 122.545 122.820 -0.095 0.000 1.898 228 A HA -0.127 4.193 4.320 -0.001 0.000 0.216 228 A C 2.311 179.876 177.584 -0.032 0.000 1.181 228 A CA 2.177 54.182 52.037 -0.054 0.000 0.620 228 A CB -1.066 17.899 19.000 -0.058 0.000 0.819 228 A HN 0.458 nan 8.150 nan 0.000 0.442 229 T N 0.321 114.849 114.554 -0.043 0.000 2.708 229 T HA -0.037 4.313 4.350 -0.001 0.000 0.266 229 T C 2.200 176.912 174.700 0.020 0.000 1.037 229 T CA 1.648 63.737 62.100 -0.019 0.000 1.146 229 T CB -0.436 68.410 68.868 -0.037 0.000 0.865 229 T HN 0.587 nan 8.240 nan 0.000 0.435 230 A N 1.103 123.959 122.820 0.059 0.000 2.015 230 A HA 0.247 4.567 4.320 -0.001 0.000 0.219 230 A C 2.512 180.124 177.584 0.048 0.000 1.163 230 A CA 1.613 53.707 52.037 0.095 0.000 0.646 230 A CB -0.783 18.333 19.000 0.192 0.000 0.806 230 A HN 0.503 nan 8.150 nan 0.000 0.448 231 A N -0.096 122.740 122.820 0.027 0.000 2.016 231 A HA 0.081 4.400 4.320 -0.001 0.000 0.217 231 A C 2.140 179.728 177.584 0.007 0.000 1.162 231 A CA 1.719 53.763 52.037 0.011 0.000 0.662 231 A CB -0.424 18.577 19.000 0.001 0.000 0.812 231 A HN 0.932 nan 8.150 nan 0.000 0.450 232 S N -1.183 114.521 115.700 0.007 0.000 2.539 232 S HA 0.389 4.859 4.470 -0.001 0.000 0.221 232 S C 0.396 175.000 174.600 0.007 0.000 0.987 232 S CA 0.474 58.676 58.200 0.004 0.000 0.929 232 S CB -0.433 62.766 63.200 -0.002 0.000 0.832 232 S HN 1.092 nan 8.310 nan 0.000 0.492 233 S N 0.543 116.252 115.700 0.014 0.000 2.636 233 S HA 0.543 5.013 4.470 -0.001 0.000 0.268 233 S C -0.031 174.585 174.600 0.028 0.000 1.159 233 S CA -0.007 58.203 58.200 0.017 0.000 0.815 233 S CB 0.799 64.007 63.200 0.013 0.000 1.130 233 S HN 0.527 nan 8.310 nan 0.000 0.471 234 S N -0.131 115.586 115.700 0.028 0.000 2.568 234 S HA 0.172 4.641 4.470 -0.001 0.000 0.232 234 S C 1.511 176.136 174.600 0.042 0.000 0.975 234 S CA 0.444 58.667 58.200 0.037 0.000 0.949 234 S CB -0.467 62.752 63.200 0.032 0.000 0.829 234 S HN 1.315 nan 8.310 nan 0.000 0.479 235 S N 1.852 117.574 115.700 0.036 0.000 2.442 235 S HA 0.068 4.538 4.470 -0.001 0.000 0.236 235 S C 1.383 176.012 174.600 0.048 0.000 1.007 235 S CA 0.609 58.828 58.200 0.032 0.000 0.965 235 S CB -0.718 62.492 63.200 0.017 0.000 0.773 235 S HN 0.614 nan 8.310 nan 0.000 0.504 236 L N 0.438 121.711 121.223 0.083 0.000 2.640 236 L HA 0.350 4.689 4.340 -0.001 0.000 0.230 236 L C 0.483 177.440 176.870 0.145 0.000 1.123 236 L CA -0.090 54.833 54.840 0.137 0.000 0.900 236 L CB -0.104 42.095 42.059 0.233 0.000 1.146 236 L HN 0.251 nan 8.230 nan 0.000 0.484 237 E N 1.455 121.716 120.200 0.102 0.000 2.373 237 E HA 0.218 4.568 4.350 -0.001 0.000 0.267 237 E C -0.335 176.317 176.600 0.086 0.000 1.032 237 E CA 0.086 56.542 56.400 0.093 0.000 0.889 237 E CB 0.870 30.614 29.700 0.074 0.000 0.984 237 E HN -0.072 nan 8.360 nan 0.000 0.425 238 K N 1.201 121.656 120.400 0.092 0.000 2.426 238 K HA 0.412 4.731 4.320 -0.001 0.000 0.251 238 K C -0.901 175.756 176.600 0.096 0.000 0.941 238 K CA -0.718 55.622 56.287 0.088 0.000 0.808 238 K CB 2.278 34.837 32.500 0.099 0.000 1.265 238 K HN 0.327 nan 8.250 nan 0.000 0.432 239 S N 1.067 116.821 115.700 0.091 0.000 2.578 239 S HA 0.485 4.955 4.470 -0.001 0.000 0.283 239 S C -1.146 173.540 174.600 0.143 0.000 1.195 239 S CA -0.540 57.719 58.200 0.098 0.000 1.050 239 S CB 0.609 63.846 63.200 0.060 0.000 1.012 239 S HN 0.497 nan 8.310 nan 0.000 0.511 240 Y N 1.496 121.789 120.300 -0.011 0.000 2.386 240 Y HA 0.375 4.925 4.550 -0.001 0.000 0.334 240 Y C -0.606 175.280 175.900 -0.024 0.000 1.002 240 Y CA -0.631 57.453 58.100 -0.025 0.000 1.068 240 Y CB 1.161 39.589 38.460 -0.053 0.000 1.203 240 Y HN 0.698 nan 8.280 nan 0.000 0.443 241 E N 6.779 126.665 120.200 -0.523 0.000 2.174 241 E HA 0.412 4.761 4.350 -0.001 0.000 0.282 241 E C -1.131 175.214 176.600 -0.425 0.000 0.992 241 E CA -0.511 55.683 56.400 -0.343 0.000 0.803 241 E CB 0.844 30.403 29.700 -0.235 0.000 1.090 241 E HN 0.779 nan 8.360 nan 0.000 0.396 242 L N 3.571 124.707 121.223 -0.145 0.000 2.466 242 L HA 0.194 4.534 4.340 -0.001 0.000 0.257 242 L C 2.007 178.843 176.870 -0.056 0.000 1.189 242 L CA 0.121 54.940 54.840 -0.034 0.000 0.813 242 L CB 0.386 42.481 42.059 0.061 0.000 1.118 242 L HN 0.710 nan 8.230 nan 0.000 0.471 243 K N 1.000 121.390 120.400 -0.016 0.000 2.211 243 K HA -0.175 4.144 4.320 -0.001 0.000 0.204 243 K C 1.201 177.791 176.600 -0.016 0.000 1.047 243 K CA 1.808 58.084 56.287 -0.019 0.000 0.935 243 K CB -0.893 31.610 32.500 0.004 0.000 0.728 243 K HN 0.895 nan 8.250 nan 0.000 0.452 244 D N -2.115 118.281 120.400 -0.007 0.000 2.328 244 D HA 0.160 4.799 4.640 -0.001 0.000 0.226 244 D C 1.225 177.518 176.300 -0.013 0.000 1.066 244 D CA 0.983 54.978 54.000 -0.007 0.000 0.861 244 D CB -0.118 40.682 40.800 -0.001 0.000 0.912 244 D HN 0.622 nan 8.370 nan 0.000 0.521 245 G N 0.571 109.357 108.800 -0.024 0.000 2.258 245 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.233 245 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.233 245 G C 0.182 175.069 174.900 -0.022 0.000 1.006 245 G CA 0.171 45.255 45.100 -0.027 0.000 0.620 245 G HN 0.589 nan 8.290 nan 0.000 0.511 246 Q N 0.979 120.773 119.800 -0.010 0.000 2.274 246 Q HA 0.426 4.766 4.340 -0.001 0.000 0.280 246 Q C -0.179 175.820 176.000 -0.002 0.000 1.047 246 Q CA 0.016 55.821 55.803 0.003 0.000 0.907 246 Q CB 0.710 29.455 28.738 0.012 0.000 1.171 246 Q HN 0.286 nan 8.270 nan 0.000 0.381 247 V N 7.257 127.177 119.914 0.011 0.000 2.370 247 V HA 0.341 4.460 4.120 -0.001 0.000 0.279 247 V C 0.299 176.423 176.094 0.049 0.000 1.029 247 V CA -0.467 61.841 62.300 0.015 0.000 0.870 247 V CB 0.746 32.577 31.823 0.013 0.000 0.984 247 V HN 0.712 nan 8.190 nan 0.000 0.451 248 I N 1.839 122.436 120.570 0.045 0.000 2.947 248 I HA 0.773 4.942 4.170 -0.001 0.000 0.314 248 I C -0.137 176.041 176.117 0.101 0.000 1.028 248 I CA -0.383 60.931 61.300 0.022 0.000 1.077 248 I CB 2.387 40.194 38.000 -0.322 0.000 1.274 248 I HN 0.397 nan 8.210 nan 0.000 0.485 249 T N 4.545 119.221 114.554 0.205 0.000 2.797 249 T HA 0.515 4.865 4.350 -0.001 0.000 0.279 249 T C -0.484 174.326 174.700 0.184 0.000 0.991 249 T CA -0.280 61.929 62.100 0.182 0.000 0.979 249 T CB 1.368 70.342 68.868 0.176 0.000 0.943 249 T HN 0.547 nan 8.240 nan 0.000 0.444 250 I N 2.948 123.581 120.570 0.104 0.000 2.355 250 I HA 0.624 4.793 4.170 -0.001 0.000 0.288 250 I C 0.600 176.746 176.117 0.048 0.000 0.999 250 I CA -0.200 61.133 61.300 0.055 0.000 1.163 250 I CB 0.722 38.714 38.000 -0.012 0.000 1.316 250 I HN 0.760 nan 8.210 nan 0.000 0.454 251 G N 4.735 113.545 108.800 0.017 0.000 3.223 251 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.198 251 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.198 251 G C 0.716 175.573 174.900 -0.071 0.000 1.980 251 G CA 0.335 45.443 45.100 0.014 0.000 0.828 251 G HN 0.676 nan 8.290 nan 0.000 0.680 252 N N 0.985 119.586 118.700 -0.165 0.000 2.519 252 N HA -0.030 4.710 4.740 -0.001 0.000 0.186 252 N C 1.398 176.383 175.510 -0.875 0.000 1.062 252 N CA 1.403 54.118 53.050 -0.558 0.000 0.910 252 N CB -0.229 38.011 38.487 -0.412 0.000 0.958 252 N HN 0.441 nan 8.380 nan 0.000 0.445 253 E N 0.607 120.530 120.200 -0.462 0.000 2.204 253 E HA -0.036 4.314 4.350 -0.001 0.000 0.195 253 E C 1.798 178.145 176.600 -0.422 0.000 0.990 253 E CA 0.672 56.815 56.400 -0.428 0.000 0.821 253 E CB -0.106 29.433 29.700 -0.269 0.000 0.750 253 E HN 0.446 nan 8.360 nan 0.000 0.477 254 R N -0.195 120.101 120.500 -0.339 0.000 2.103 254 R HA -0.162 4.177 4.340 -0.001 0.000 0.242 254 R C 1.950 178.036 176.300 -0.357 0.000 1.142 254 R CA 1.878 57.858 56.100 -0.200 0.000 0.960 254 R CB -0.402 29.937 30.300 0.065 0.000 0.858 254 R HN 0.403 nan 8.270 nan 0.000 0.439 255 F N -1.462 118.188 119.950 -0.499 0.000 2.717 255 F HA 0.353 4.880 4.527 -0.001 0.000 0.297 255 F C 1.769 177.417 175.800 -0.254 0.000 1.113 255 F CA -0.467 57.189 58.000 -0.573 0.000 1.319 255 F CB -0.158 38.341 39.000 -0.835 0.000 1.097 255 F HN -0.320 nan 8.300 nan 0.000 0.595 256 R N 0.202 120.303 120.500 -0.666 0.000 2.115 256 R HA -0.108 4.232 4.340 -0.001 0.000 0.230 256 R C 2.377 178.545 176.300 -0.221 0.000 1.111 256 R CA 1.353 57.243 56.100 -0.351 0.000 0.976 256 R CB -0.994 29.026 30.300 -0.468 0.000 0.870 256 R HN 0.578 nan 8.270 nan 0.000 0.445 257 C N 1.701 120.845 119.300 -0.261 0.000 2.418 257 C HA -0.009 4.451 4.460 -0.001 0.000 0.280 257 C C -0.476 174.471 174.990 -0.072 0.000 1.223 257 C CA 0.800 59.748 59.018 -0.116 0.000 1.736 257 C CB -0.972 26.667 27.740 -0.168 0.000 2.056 257 C HN 0.302 nan 8.230 nan 0.000 0.459 258 P HA -0.053 nan 4.420 nan 0.000 0.233 258 P C 1.051 178.269 177.300 -0.137 0.000 1.167 258 P CA 1.430 64.273 63.100 -0.429 0.000 0.770 258 P CB -0.287 30.804 31.700 -1.015 0.000 0.837 259 E N 1.425 121.589 120.200 -0.060 0.000 2.265 259 E HA -0.129 4.220 4.350 -0.001 0.000 0.196 259 E C 2.013 178.636 176.600 0.039 0.000 0.996 259 E CA 1.195 57.608 56.400 0.022 0.000 0.832 259 E CB -1.089 28.506 29.700 -0.175 0.000 0.756 259 E HN 0.132 nan 8.360 nan 0.000 0.491 260 A N 0.192 122.985 122.820 -0.046 0.000 2.070 260 A HA -0.128 4.191 4.320 -0.001 0.000 0.220 260 A C 2.114 179.667 177.584 -0.052 0.000 1.159 260 A CA 1.142 53.152 52.037 -0.046 0.000 0.656 260 A CB -0.588 18.287 19.000 -0.208 0.000 0.800 260 A HN 0.362 nan 8.150 nan 0.000 0.453 261 L N -2.347 118.812 121.223 -0.105 0.000 2.141 261 L HA -0.122 4.218 4.340 -0.001 0.000 0.209 261 L C 2.095 178.766 176.870 -0.331 0.000 1.094 261 L CA 1.101 55.786 54.840 -0.259 0.000 0.763 261 L CB -0.377 41.435 42.059 -0.411 0.000 0.908 261 L HN 0.427 nan 8.230 nan 0.000 0.437 262 F N -1.329 118.632 119.950 0.018 0.000 2.530 262 F HA 0.066 4.593 4.527 -0.001 0.000 0.292 262 F C 1.318 177.177 175.800 0.099 0.000 1.109 262 F CA 0.080 58.121 58.000 0.069 0.000 1.450 262 F CB 0.224 39.168 39.000 -0.093 0.000 1.114 262 F HN -0.017 nan 8.300 nan 0.000 0.560 263 Q N 0.267 120.186 119.800 0.198 0.000 3.090 263 Q HA 0.328 4.667 4.340 -0.001 0.000 0.241 263 Q C -2.367 173.665 176.000 0.054 0.000 0.958 263 Q CA -2.319 53.549 55.803 0.109 0.000 0.715 263 Q CB 1.092 29.887 28.738 0.095 0.000 1.298 263 Q HN -0.071 nan 8.270 nan 0.000 0.468 264 P HA -0.075 nan 4.420 nan 0.000 0.223 264 P C 0.722 177.956 177.300 -0.111 0.000 1.144 264 P CA 0.972 64.029 63.100 -0.071 0.000 0.783 264 P CB 0.468 32.120 31.700 -0.079 0.000 0.771 265 S N -1.475 114.131 115.700 -0.156 0.000 2.419 265 S HA -0.127 4.342 4.470 -0.001 0.000 0.235 265 S C 1.387 175.845 174.600 -0.238 0.000 1.019 265 S CA 0.978 59.051 58.200 -0.211 0.000 0.982 265 S CB -1.152 61.885 63.200 -0.271 0.000 0.789 265 S HN 0.199 nan 8.310 nan 0.000 0.490 266 F N 1.058 120.889 119.950 -0.199 0.000 2.307 266 F HA -0.017 4.509 4.527 -0.001 0.000 0.301 266 F C 1.495 177.073 175.800 -0.370 0.000 1.076 266 F CA 0.774 58.619 58.000 -0.257 0.000 1.383 266 F CB -0.151 38.644 39.000 -0.343 0.000 1.055 266 F HN 0.168 nan 8.300 nan 0.000 0.526 267 L N -1.096 120.011 121.223 -0.193 0.000 2.728 267 L HA 0.340 4.679 4.340 -0.001 0.000 0.238 267 L C 1.552 178.356 176.870 -0.109 0.000 1.143 267 L CA 0.428 55.144 54.840 -0.208 0.000 0.937 267 L CB -0.201 41.717 42.059 -0.234 0.000 1.225 267 L HN 0.243 nan 8.230 nan 0.000 0.507 268 G N 0.591 109.333 108.800 -0.097 0.000 2.148 268 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.254 268 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.254 268 G C 0.164 175.018 174.900 -0.077 0.000 0.981 268 G CA 0.028 45.084 45.100 -0.075 0.000 0.670 268 G HN 0.278 nan 8.290 nan 0.000 0.528 269 M N 0.147 119.692 119.600 -0.091 0.000 2.264 269 M HA 0.399 4.878 4.480 -0.001 0.000 0.352 269 M C 0.934 177.184 176.300 -0.083 0.000 1.173 269 M CA -0.684 54.566 55.300 -0.084 0.000 1.075 269 M CB 1.223 33.769 32.600 -0.090 0.000 1.621 269 M HN -0.062 nan 8.290 nan 0.000 0.457 270 E N 1.156 121.313 120.200 -0.072 0.000 2.478 270 E HA 0.138 4.487 4.350 -0.001 0.000 0.194 270 E C 0.548 177.109 176.600 -0.065 0.000 1.045 270 E CA 0.014 56.374 56.400 -0.067 0.000 0.868 270 E CB -0.049 29.617 29.700 -0.056 0.000 0.885 270 E HN 0.769 nan 8.360 nan 0.000 0.505 271 A N 0.980 123.758 122.820 -0.070 0.000 2.507 271 A HA 0.019 4.339 4.320 -0.001 0.000 0.235 271 A C 0.598 178.140 177.584 -0.069 0.000 1.070 271 A CA -0.210 51.784 52.037 -0.070 0.000 0.768 271 A CB 0.122 19.074 19.000 -0.081 0.000 1.011 271 A HN 0.256 nan 8.150 nan 0.000 0.502 272 C N 1.241 120.498 119.300 -0.072 0.000 2.657 272 C HA 0.527 4.987 4.460 -0.001 0.000 0.404 272 C C 1.598 176.533 174.990 -0.091 0.000 1.291 272 C CA -0.071 58.896 59.018 -0.084 0.000 2.218 272 C CB -0.092 27.590 27.740 -0.096 0.000 2.687 272 C HN 1.055 nan 8.230 nan 0.000 0.634 273 G N 0.978 109.727 108.800 -0.085 0.000 2.653 273 G HA2 0.354 4.314 3.960 -0.001 0.000 0.265 273 G HA3 0.354 4.314 3.960 -0.001 0.000 0.265 273 G C 0.975 175.822 174.900 -0.089 0.000 1.237 273 G CA -0.221 44.871 45.100 -0.014 0.000 0.946 273 G HN 0.912 nan 8.290 nan 0.000 0.522 274 I N -2.070 118.438 120.570 -0.104 0.000 2.361 274 I HA -0.136 4.034 4.170 -0.001 0.000 0.251 274 I C 2.234 178.358 176.117 0.011 0.000 1.133 274 I CA 1.962 63.192 61.300 -0.117 0.000 1.413 274 I CB -0.822 37.031 38.000 -0.244 0.000 1.073 274 I HN 0.757 nan 8.210 nan 0.000 0.424 275 H N 0.461 119.537 119.070 0.010 0.000 2.357 275 H HA 0.011 4.566 4.556 -0.001 0.000 0.301 275 H C 2.034 177.446 175.328 0.139 0.000 1.082 275 H CA 1.191 57.326 56.048 0.145 0.000 1.342 275 H CB -0.455 29.469 29.762 0.270 0.000 1.389 275 H HN 0.387 nan 8.280 nan 0.000 0.511 276 E N 0.252 120.073 120.200 -0.631 0.000 2.106 276 E HA -0.113 4.237 4.350 -0.001 0.000 0.192 276 E C 1.937 178.503 176.600 -0.056 0.000 0.984 276 E CA 1.466 57.675 56.400 -0.318 0.000 0.806 276 E CB 0.093 29.539 29.700 -0.423 0.000 0.750 276 E HN 0.568 nan 8.360 nan 0.000 0.458 277 T N 0.132 114.631 114.554 -0.091 0.000 2.777 277 T HA -0.113 4.236 4.350 -0.001 0.000 0.266 277 T C 1.925 176.615 174.700 -0.017 0.000 1.040 277 T CA 1.562 63.632 62.100 -0.049 0.000 1.141 277 T CB -0.339 68.488 68.868 -0.067 0.000 0.868 277 T HN 0.160 nan 8.240 nan 0.000 0.444 278 T N 1.070 115.633 114.554 0.016 0.000 2.708 278 T HA -0.121 4.229 4.350 -0.001 0.000 0.266 278 T C 1.627 176.347 174.700 0.032 0.000 1.037 278 T CA 1.316 63.434 62.100 0.030 0.000 1.146 278 T CB -0.502 68.414 68.868 0.080 0.000 0.865 278 T HN 0.481 nan 8.240 nan 0.000 0.435 279 Y N 2.843 123.133 120.300 -0.016 0.000 2.145 279 Y HA -0.176 4.374 4.550 -0.001 0.000 0.286 279 Y C 2.184 178.062 175.900 -0.037 0.000 1.145 279 Y CA 1.302 59.404 58.100 0.003 0.000 1.148 279 Y CB -0.576 37.917 38.460 0.055 0.000 0.981 279 Y HN 0.107 nan 8.280 nan 0.000 0.507 280 N N -0.245 118.386 118.700 -0.115 0.000 2.166 280 N HA -0.170 4.570 4.740 -0.001 0.000 0.186 280 N C 2.055 177.440 175.510 -0.207 0.000 1.019 280 N CA 1.522 54.455 53.050 -0.195 0.000 0.856 280 N CB -0.584 37.869 38.487 -0.058 0.000 0.993 280 N HN 0.321 nan 8.380 nan 0.000 0.426 281 S N 0.904 116.510 115.700 -0.157 0.000 2.356 281 S HA 0.048 4.518 4.470 -0.001 0.000 0.223 281 S C 2.062 176.538 174.600 -0.208 0.000 1.032 281 S CA 0.538 58.646 58.200 -0.154 0.000 1.005 281 S CB -0.123 63.009 63.200 -0.114 0.000 0.867 281 S HN 0.256 nan 8.310 nan 0.000 0.449 282 I N 1.316 121.726 120.570 -0.267 0.000 2.226 282 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 282 I C 2.114 178.039 176.117 -0.320 0.000 1.100 282 I CA 0.975 62.072 61.300 -0.340 0.000 1.374 282 I CB -0.288 37.384 38.000 -0.545 0.000 1.057 282 I HN 0.295 nan 8.210 nan 0.000 0.413 283 M N 0.225 119.592 119.600 -0.388 0.000 2.460 283 M HA -0.135 4.345 4.480 -0.001 0.000 0.263 283 M C 1.862 178.057 176.300 -0.175 0.000 1.071 283 M CA 1.467 56.580 55.300 -0.311 0.000 1.096 283 M CB -0.942 31.390 32.600 -0.446 0.000 1.408 283 M HN 0.193 nan 8.290 nan 0.000 0.463 284 K N -0.958 119.349 120.400 -0.154 0.000 2.426 284 K HA 0.070 4.389 4.320 -0.001 0.000 0.193 284 K C 0.509 177.100 176.600 -0.014 0.000 1.028 284 K CA -0.042 56.203 56.287 -0.070 0.000 1.047 284 K CB 0.259 32.717 32.500 -0.071 0.000 0.821 284 K HN 0.279 nan 8.250 nan 0.000 0.513 285 C N 1.127 120.385 119.300 -0.071 0.000 2.362 285 C HA 0.154 4.613 4.460 -0.001 0.000 0.363 285 C C 0.625 175.597 174.990 -0.030 0.000 1.220 285 C CA -1.222 57.780 59.018 -0.027 0.000 2.379 285 C CB 0.704 28.381 27.740 -0.105 0.000 2.351 285 C HN 0.415 nan 8.230 nan 0.000 0.582 286 D N 0.212 120.596 120.400 -0.026 0.000 2.493 286 D HA 0.005 4.645 4.640 -0.001 0.000 0.240 286 D C 0.986 177.243 176.300 -0.072 0.000 1.142 286 D CA 0.238 54.204 54.000 -0.057 0.000 0.872 286 D CB 0.868 41.616 40.800 -0.088 0.000 1.173 286 D HN 0.361 nan 8.370 nan 0.000 0.467 287 V N 3.317 123.204 119.914 -0.046 0.000 2.546 287 V HA -0.261 3.859 4.120 -0.001 0.000 0.254 287 V C 1.472 177.549 176.094 -0.028 0.000 1.076 287 V CA 2.471 64.755 62.300 -0.026 0.000 1.087 287 V CB -0.450 31.368 31.823 -0.007 0.000 0.674 287 V HN 0.739 nan 8.190 nan 0.000 0.470 288 D N -0.410 119.959 120.400 -0.052 0.000 2.310 288 D HA -0.076 4.563 4.640 -0.001 0.000 0.212 288 D C 1.573 177.825 176.300 -0.079 0.000 0.965 288 D CA 1.482 55.452 54.000 -0.050 0.000 0.879 288 D CB -0.139 40.629 40.800 -0.054 0.000 0.921 288 D HN 0.761 nan 8.370 nan 0.000 0.510 289 I N -4.088 116.397 120.570 -0.143 0.000 4.082 289 I HA 0.301 4.471 4.170 -0.001 0.000 0.337 289 I C 1.547 177.614 176.117 -0.084 0.000 1.352 289 I CA -0.467 60.728 61.300 -0.176 0.000 1.097 289 I CB 0.227 37.946 38.000 -0.469 0.000 1.048 289 I HN -0.253 nan 8.210 nan 0.000 0.393 290 R N 2.165 122.629 120.500 -0.060 0.000 2.096 290 R HA -0.057 4.283 4.340 -0.001 0.000 0.235 290 R C 1.884 178.220 176.300 0.060 0.000 1.127 290 R CA 1.540 57.600 56.100 -0.067 0.000 0.968 290 R CB -0.256 30.027 30.300 -0.028 0.000 0.861 290 R HN 0.443 nan 8.270 nan 0.000 0.440 291 K N 0.319 120.812 120.400 0.155 0.000 2.148 291 K HA -0.105 4.215 4.320 -0.001 0.000 0.204 291 K C 1.376 178.080 176.600 0.172 0.000 1.050 291 K CA 1.124 57.549 56.287 0.230 0.000 0.942 291 K CB 0.020 32.610 32.500 0.150 0.000 0.724 291 K HN 0.196 nan 8.250 nan 0.000 0.446 292 D N 1.224 121.692 120.400 0.113 0.000 2.144 292 D HA -0.101 4.539 4.640 -0.001 0.000 0.200 292 D C 2.008 178.368 176.300 0.099 0.000 0.978 292 D CA 0.936 55.006 54.000 0.117 0.000 0.833 292 D CB -0.050 40.840 40.800 0.150 0.000 0.961 292 D HN 0.153 nan 8.370 nan 0.000 0.470 293 L N -0.291 120.957 121.223 0.041 0.000 2.027 293 L HA -0.170 4.170 4.340 -0.001 0.000 0.206 293 L C 2.485 179.365 176.870 0.018 0.000 1.074 293 L CA 0.885 55.714 54.840 -0.019 0.000 0.745 293 L CB -0.582 41.389 42.059 -0.146 0.000 0.898 293 L HN -0.007 nan 8.230 nan 0.000 0.433 294 Y N 0.400 120.733 120.300 0.055 0.000 2.207 294 Y HA -0.210 4.339 4.550 -0.001 0.000 0.287 294 Y C 2.571 178.508 175.900 0.063 0.000 1.156 294 Y CA 1.142 59.282 58.100 0.066 0.000 1.182 294 Y CB -0.604 37.896 38.460 0.068 0.000 0.979 294 Y HN 0.127 nan 8.280 nan 0.000 0.521 295 A N -0.907 122.047 122.820 0.223 0.000 2.208 295 A HA 0.036 4.355 4.320 -0.001 0.000 0.209 295 A C 0.715 178.366 177.584 0.112 0.000 1.161 295 A CA 0.528 52.652 52.037 0.145 0.000 0.782 295 A CB -0.228 18.844 19.000 0.120 0.000 0.816 295 A HN 0.371 nan 8.150 nan 0.000 0.477 296 N N 0.505 119.269 118.700 0.107 0.000 2.664 296 N HA 0.092 4.832 4.740 -0.001 0.000 0.287 296 N C -1.247 174.305 175.510 0.071 0.000 1.869 296 N CA 0.021 53.120 53.050 0.082 0.000 0.832 296 N CB 1.073 39.606 38.487 0.076 0.000 1.293 296 N HN 0.016 nan 8.380 nan 0.000 0.498 297 T N 0.904 115.507 114.554 0.082 0.000 2.727 297 T HA 0.293 4.643 4.350 -0.001 0.000 0.298 297 T C 0.492 175.232 174.700 0.067 0.000 0.942 297 T CA -0.168 61.976 62.100 0.073 0.000 0.997 297 T CB 1.362 70.290 68.868 0.101 0.000 0.917 297 T HN -0.121 nan 8.240 nan 0.000 0.487 298 V N 5.762 125.706 119.914 0.051 0.000 2.427 298 V HA 0.442 4.562 4.120 -0.001 0.000 0.286 298 V C 0.143 176.263 176.094 0.043 0.000 1.034 298 V CA -0.930 61.397 62.300 0.046 0.000 0.893 298 V CB 1.397 33.241 31.823 0.035 0.000 0.982 298 V HN 0.727 nan 8.190 nan 0.000 0.452 299 L N 4.675 125.927 121.223 0.048 0.000 2.325 299 L HA 0.773 5.113 4.340 -0.001 0.000 0.279 299 L C 0.268 177.157 176.870 0.031 0.000 1.054 299 L CA 0.033 54.900 54.840 0.045 0.000 0.804 299 L CB 1.727 43.823 42.059 0.060 0.000 1.200 299 L HN 0.861 nan 8.230 nan 0.000 0.436 300 S N 0.777 116.491 115.700 0.022 0.000 2.607 300 S HA 0.938 5.407 4.470 -0.001 0.000 0.273 300 S C -0.414 174.185 174.600 -0.002 0.000 1.148 300 S CA -0.220 57.986 58.200 0.009 0.000 0.833 300 S CB 2.077 65.284 63.200 0.012 0.000 1.130 300 S HN 1.290 nan 8.310 nan 0.000 0.470 301 G N -0.109 108.675 108.800 -0.027 0.000 2.675 301 G HA2 0.341 4.301 3.960 -0.001 0.000 0.686 301 G HA3 0.341 4.301 3.960 -0.001 0.000 0.686 301 G C 0.690 175.539 174.900 -0.085 0.000 1.215 301 G CA -0.096 44.977 45.100 -0.046 0.000 0.777 301 G HN 1.794 nan 8.290 nan 0.000 0.638 302 G N -0.652 108.076 108.800 -0.119 0.000 2.442 302 G HA2 0.009 3.969 3.960 -0.001 0.000 0.219 302 G HA3 0.009 3.969 3.960 -0.001 0.000 0.219 302 G C 1.709 176.520 174.900 -0.149 0.000 1.141 302 G CA 2.231 47.235 45.100 -0.160 0.000 0.763 302 G HN 1.359 nan 8.290 nan 0.000 0.554 303 T N 0.680 115.192 114.554 -0.071 0.000 3.163 303 T HA 0.001 4.351 4.350 -0.001 0.000 0.260 303 T C 2.313 177.070 174.700 0.095 0.000 1.156 303 T CA 1.502 63.607 62.100 0.008 0.000 1.072 303 T CB -0.186 68.728 68.868 0.077 0.000 0.937 303 T HN 0.549 nan 8.240 nan 0.000 0.528 304 T N -1.211 113.360 114.554 0.029 0.000 3.105 304 T HA 0.237 4.586 4.350 -0.001 0.000 0.253 304 T C 1.581 176.313 174.700 0.052 0.000 1.047 304 T CA -0.256 61.896 62.100 0.086 0.000 0.944 304 T CB -0.174 68.726 68.868 0.053 0.000 1.016 304 T HN 0.050 nan 8.240 nan 0.000 0.544 305 M N 0.690 120.245 119.600 -0.076 0.000 2.595 305 M HA 0.263 4.743 4.480 -0.001 0.000 0.248 305 M C -0.283 175.969 176.300 -0.079 0.000 1.119 305 M CA -0.322 54.912 55.300 -0.111 0.000 1.079 305 M CB -1.131 31.351 32.600 -0.196 0.000 1.472 305 M HN 0.331 nan 8.290 nan 0.000 0.501 306 Y N 1.676 122.009 120.300 0.055 0.000 2.717 306 Y HA 0.005 4.555 4.550 -0.001 0.000 0.330 306 Y C -1.687 174.280 175.900 0.112 0.000 1.217 306 Y CA -1.503 56.652 58.100 0.092 0.000 1.506 306 Y CB -0.726 37.803 38.460 0.115 0.000 1.268 306 Y HN 0.100 nan 8.280 nan 0.000 0.561 307 P HA 0.064 nan 4.420 nan 0.000 0.268 307 P C 0.760 178.200 177.300 0.234 0.000 1.205 307 P CA 1.357 64.572 63.100 0.192 0.000 0.771 307 P CB 0.740 32.528 31.700 0.148 0.000 0.858 308 G N 2.385 111.280 108.800 0.159 0.000 2.205 308 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.261 308 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.261 308 G C 0.928 175.918 174.900 0.149 0.000 0.980 308 G CA 0.273 45.459 45.100 0.144 0.000 0.632 308 G HN 0.564 nan 8.290 nan 0.000 0.533 309 I N 0.842 121.533 120.570 0.202 0.000 2.315 309 I HA 0.120 4.289 4.170 -0.001 0.000 0.248 309 I C 2.869 179.106 176.117 0.199 0.000 1.117 309 I CA 2.077 63.523 61.300 0.244 0.000 1.404 309 I CB -0.205 37.970 38.000 0.291 0.000 1.071 309 I HN 0.361 nan 8.210 nan 0.000 0.419 310 A N 0.371 123.277 122.820 0.144 0.000 1.877 310 A HA -0.236 4.084 4.320 -0.001 0.000 0.216 310 A C 1.934 179.574 177.584 0.093 0.000 1.186 310 A CA 2.063 54.169 52.037 0.116 0.000 0.620 310 A CB -0.701 18.352 19.000 0.089 0.000 0.822 310 A HN 0.447 nan 8.150 nan 0.000 0.443 311 D N -0.891 119.549 120.400 0.067 0.000 2.178 311 D HA -0.120 4.519 4.640 -0.001 0.000 0.202 311 D C 2.089 178.394 176.300 0.008 0.000 0.974 311 D CA 1.317 55.338 54.000 0.034 0.000 0.841 311 D CB -0.244 40.568 40.800 0.018 0.000 0.953 311 D HN 0.337 nan 8.370 nan 0.000 0.478 312 R N 0.360 120.856 120.500 -0.006 0.000 2.075 312 R HA 0.004 4.344 4.340 -0.001 0.000 0.232 312 R C 2.075 178.339 176.300 -0.060 0.000 1.126 312 R CA 0.913 56.935 56.100 -0.130 0.000 0.963 312 R CB -0.445 29.675 30.300 -0.300 0.000 0.858 312 R HN 0.027 nan 8.270 nan 0.000 0.435 313 M N 0.268 119.944 119.600 0.126 0.000 2.117 313 M HA -0.139 4.341 4.480 -0.001 0.000 0.262 313 M C 2.113 178.498 176.300 0.141 0.000 1.065 313 M CA 1.706 57.141 55.300 0.224 0.000 1.114 313 M CB -0.873 31.875 32.600 0.247 0.000 1.361 313 M HN 0.208 nan 8.290 nan 0.000 0.408 314 Q N 0.909 120.766 119.800 0.095 0.000 2.061 314 Q HA -0.198 4.142 4.340 -0.001 0.000 0.204 314 Q C 1.981 178.007 176.000 0.043 0.000 0.984 314 Q CA 2.215 58.061 55.803 0.072 0.000 0.846 314 Q CB -0.315 28.454 28.738 0.051 0.000 0.902 314 Q HN 0.464 nan 8.270 nan 0.000 0.421 315 K N -0.521 119.884 120.400 0.008 0.000 2.026 315 K HA -0.189 4.131 4.320 -0.001 0.000 0.208 315 K C 1.795 178.385 176.600 -0.017 0.000 1.048 315 K CA 1.559 57.833 56.287 -0.022 0.000 0.929 315 K CB -0.074 32.389 32.500 -0.062 0.000 0.713 315 K HN 0.183 nan 8.250 nan 0.000 0.439 316 E N 0.897 121.086 120.200 -0.018 0.000 2.072 316 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 316 E C 2.122 178.792 176.600 0.116 0.000 0.985 316 E CA 0.807 57.218 56.400 0.018 0.000 0.801 316 E CB -0.123 29.550 29.700 -0.045 0.000 0.750 316 E HN 0.379 nan 8.360 nan 0.000 0.452 317 I N 1.278 121.937 120.570 0.149 0.000 2.252 317 I HA -0.169 4.000 4.170 -0.001 0.000 0.245 317 I C 2.182 178.343 176.117 0.074 0.000 1.102 317 I CA 1.140 62.541 61.300 0.169 0.000 1.385 317 I CB -1.533 36.606 38.000 0.232 0.000 1.064 317 I HN 0.052 nan 8.210 nan 0.000 0.414 318 T N 1.481 116.057 114.554 0.036 0.000 2.759 318 T HA -0.137 4.213 4.350 -0.001 0.000 0.269 318 T C 1.986 176.662 174.700 -0.040 0.000 1.042 318 T CA 1.544 63.633 62.100 -0.018 0.000 1.140 318 T CB -0.217 68.643 68.868 -0.014 0.000 0.864 318 T HN 0.471 nan 8.240 nan 0.000 0.455 319 A N 0.638 123.441 122.820 -0.028 0.000 2.014 319 A HA 0.144 4.464 4.320 -0.001 0.000 0.218 319 A C 2.194 179.725 177.584 -0.089 0.000 1.163 319 A CA 0.903 52.913 52.037 -0.045 0.000 0.652 319 A CB -0.487 18.497 19.000 -0.026 0.000 0.808 319 A HN 0.489 nan 8.150 nan 0.000 0.449 320 L N -1.151 119.991 121.223 -0.135 0.000 2.249 320 L HA 0.176 4.516 4.340 -0.001 0.000 0.207 320 L C 1.584 178.255 176.870 -0.332 0.000 1.090 320 L CA 0.277 54.902 54.840 -0.359 0.000 0.802 320 L CB -0.406 41.288 42.059 -0.609 0.000 0.947 320 L HN 0.371 nan 8.230 nan 0.000 0.453 321 A N 0.018 122.759 122.820 -0.132 0.000 2.271 321 A HA 0.492 4.811 4.320 -0.001 0.000 0.288 321 A C -2.227 175.300 177.584 -0.096 0.000 1.094 321 A CA -1.198 50.798 52.037 -0.068 0.000 0.828 321 A CB -0.356 18.433 19.000 -0.351 0.000 1.091 321 A HN -0.065 nan 8.150 nan 0.000 0.493 322 P HA 0.029 nan 4.420 nan 0.000 0.266 322 P C 0.955 178.205 177.300 -0.083 0.000 1.195 322 P CA 0.629 63.697 63.100 -0.053 0.000 0.768 322 P CB 0.684 32.367 31.700 -0.028 0.000 0.838 323 S N 0.544 116.212 115.700 -0.052 0.000 2.440 323 S HA -0.165 4.305 4.470 -0.001 0.000 0.238 323 S C 1.405 175.976 174.600 -0.049 0.000 1.010 323 S CA 1.730 59.901 58.200 -0.048 0.000 0.972 323 S CB -1.405 61.776 63.200 -0.030 0.000 0.774 323 S HN 0.604 nan 8.310 nan 0.000 0.501 324 T N -1.840 112.686 114.554 -0.046 0.000 3.129 324 T HA 0.376 4.726 4.350 -0.001 0.000 0.251 324 T C 0.315 174.984 174.700 -0.053 0.000 1.117 324 T CA -0.334 61.744 62.100 -0.036 0.000 1.034 324 T CB -0.389 68.468 68.868 -0.019 0.000 0.968 324 T HN 0.303 nan 8.240 nan 0.000 0.526 325 M N 2.801 122.340 119.600 -0.103 0.000 2.211 325 M HA 0.323 4.802 4.480 -0.001 0.000 0.356 325 M C -0.032 176.198 176.300 -0.117 0.000 1.216 325 M CA -0.819 54.387 55.300 -0.157 0.000 1.134 325 M CB 0.864 33.230 32.600 -0.391 0.000 1.564 325 M HN 0.043 nan 8.290 nan 0.000 0.463 326 K N 5.789 126.155 120.400 -0.057 0.000 2.262 326 K HA 0.328 4.648 4.320 -0.001 0.000 0.282 326 K C -1.421 175.188 176.600 0.015 0.000 1.066 326 K CA -0.408 55.873 56.287 -0.009 0.000 0.901 326 K CB 0.349 32.864 32.500 0.025 0.000 1.089 326 K HN 0.624 nan 8.250 nan 0.000 0.476 327 I N 4.312 124.890 120.570 0.014 0.000 2.377 327 I HA 0.333 4.503 4.170 -0.001 0.000 0.293 327 I C -0.307 175.858 176.117 0.081 0.000 0.987 327 I CA -0.522 60.818 61.300 0.067 0.000 1.185 327 I CB 1.277 39.305 38.000 0.045 0.000 1.341 327 I HN 0.667 nan 8.210 nan 0.000 0.455 328 K N 6.708 127.174 120.400 0.109 0.000 2.565 328 K HA 0.505 4.824 4.320 -0.001 0.000 0.249 328 K C -1.617 175.042 176.600 0.098 0.000 0.958 328 K CA -0.554 55.786 56.287 0.089 0.000 0.806 328 K CB 1.837 34.384 32.500 0.078 0.000 1.194 328 K HN 0.360 nan 8.250 nan 0.000 0.434 329 I N 5.595 126.218 120.570 0.088 0.000 2.321 329 I HA 0.297 4.466 4.170 -0.001 0.000 0.291 329 I C -0.210 175.951 176.117 0.075 0.000 0.998 329 I CA -0.917 60.437 61.300 0.091 0.000 1.227 329 I CB 0.966 39.025 38.000 0.099 0.000 1.368 329 I HN 0.530 nan 8.210 nan 0.000 0.466 330 I N 5.685 126.297 120.570 0.070 0.000 2.321 330 I HA 0.451 4.621 4.170 -0.001 0.000 0.291 330 I C 0.494 176.646 176.117 0.058 0.000 0.998 330 I CA -0.106 61.230 61.300 0.060 0.000 1.227 330 I CB 1.604 39.637 38.000 0.055 0.000 1.368 330 I HN 0.649 nan 8.210 nan 0.000 0.466 331 A N 7.851 130.704 122.820 0.055 0.000 2.842 331 A HA 0.721 5.041 4.320 -0.001 0.000 0.339 331 A C -2.510 175.100 177.584 0.044 0.000 1.177 331 A CA -1.362 50.707 52.037 0.053 0.000 0.797 331 A CB -0.384 18.653 19.000 0.061 0.000 1.094 331 A HN 0.440 nan 8.150 nan 0.000 0.474 332 P HA 0.138 nan 4.420 nan 0.000 0.265 332 P C -1.994 175.327 177.300 0.035 0.000 1.193 332 P CA -0.737 62.387 63.100 0.040 0.000 0.765 332 P CB 0.613 32.339 31.700 0.044 0.000 0.823 333 P HA -0.174 nan 4.420 nan 0.000 0.219 333 P C 0.864 178.182 177.300 0.030 0.000 1.146 333 P CA 1.337 64.455 63.100 0.030 0.000 0.808 333 P CB -0.039 31.680 31.700 0.032 0.000 0.779 334 E N 0.219 120.447 120.200 0.046 0.000 2.419 334 E HA -0.016 4.333 4.350 -0.001 0.000 0.190 334 E C 1.287 177.920 176.600 0.055 0.000 1.040 334 E CA -0.072 56.368 56.400 0.068 0.000 0.900 334 E CB -0.662 29.100 29.700 0.103 0.000 1.054 334 E HN 0.362 nan 8.360 nan 0.000 0.462 335 R N 1.300 121.811 120.500 0.019 0.000 2.241 335 R HA -0.070 4.269 4.340 -0.001 0.000 0.224 335 R C 1.982 178.251 176.300 -0.051 0.000 1.101 335 R CA 1.196 57.299 56.100 0.006 0.000 0.995 335 R CB -0.482 29.822 30.300 0.006 0.000 0.870 335 R HN 0.045 nan 8.270 nan 0.000 0.463 336 K N 0.332 120.644 120.400 -0.148 0.000 2.211 336 K HA -0.140 4.179 4.320 -0.001 0.000 0.203 336 K C 0.170 176.504 176.600 -0.443 0.000 1.050 336 K CA 1.120 57.193 56.287 -0.357 0.000 0.945 336 K CB 0.137 32.300 32.500 -0.562 0.000 0.732 336 K HN 0.308 nan 8.250 nan 0.000 0.451 337 Y N -0.172 120.154 120.300 0.043 0.000 2.682 337 Y HA 0.143 4.693 4.550 -0.001 0.000 0.251 337 Y C 1.643 177.627 175.900 0.139 0.000 1.172 337 Y CA -0.243 57.909 58.100 0.087 0.000 1.186 337 Y CB 0.471 38.969 38.460 0.063 0.000 1.216 337 Y HN 0.112 nan 8.280 nan 0.000 0.540 338 S N -1.770 114.040 115.700 0.184 0.000 2.419 338 S HA -0.148 4.322 4.470 -0.001 0.000 0.233 338 S C 1.861 176.536 174.600 0.126 0.000 1.016 338 S CA 1.374 59.659 58.200 0.142 0.000 0.974 338 S CB -0.846 62.400 63.200 0.076 0.000 0.786 338 S HN 0.191 nan 8.310 nan 0.000 0.492 339 V N 0.346 120.339 119.914 0.132 0.000 2.270 339 V HA -0.126 3.993 4.120 -0.001 0.000 0.245 339 V C 2.170 178.324 176.094 0.100 0.000 1.043 339 V CA 1.977 64.330 62.300 0.088 0.000 1.014 339 V CB -1.020 30.858 31.823 0.092 0.000 0.645 339 V HN 0.749 nan 8.190 nan 0.000 0.447 340 W N 0.506 121.839 121.300 0.056 0.000 2.355 340 W HA -0.183 4.476 4.660 -0.001 0.000 0.309 340 W C 2.246 178.777 176.519 0.019 0.000 1.206 340 W CA 1.906 59.270 57.345 0.033 0.000 1.284 340 W CB -0.210 29.269 29.460 0.032 0.000 1.145 340 W HN 0.182 nan 8.180 nan 0.000 0.502 341 I N 0.489 121.253 120.570 0.325 0.000 2.264 341 I HA -0.238 3.932 4.170 -0.001 0.000 0.248 341 I C 2.610 178.684 176.117 -0.071 0.000 1.111 341 I CA 1.558 62.963 61.300 0.174 0.000 1.382 341 I CB -1.245 36.907 38.000 0.253 0.000 1.060 341 I HN 0.190 nan 8.210 nan 0.000 0.418 342 G N 0.383 109.156 108.800 -0.045 0.000 2.432 342 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.219 342 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.219 342 G C 1.708 176.503 174.900 -0.174 0.000 1.135 342 G CA 0.779 45.847 45.100 -0.054 0.000 0.767 342 G HN 0.501 nan 8.290 nan 0.000 0.550 343 G N 0.253 108.870 108.800 -0.304 0.000 2.408 343 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.217 343 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.217 343 G C 2.038 176.617 174.900 -0.535 0.000 1.150 343 G CA 1.424 46.270 45.100 -0.422 0.000 0.776 343 G HN 0.471 nan 8.290 nan 0.000 0.542 344 S N 0.070 115.360 115.700 -0.683 0.000 2.368 344 S HA -0.036 4.434 4.470 -0.001 0.000 0.225 344 S C 2.393 176.805 174.600 -0.313 0.000 1.030 344 S CA 0.952 58.808 58.200 -0.574 0.000 0.999 344 S CB -0.251 62.561 63.200 -0.647 0.000 0.844 344 S HN 0.370 nan 8.310 nan 0.000 0.459 345 I N 0.881 121.294 120.570 -0.261 0.000 2.202 345 I HA -0.136 4.034 4.170 -0.001 0.000 0.242 345 I C 2.348 178.289 176.117 -0.294 0.000 1.091 345 I CA 0.895 62.074 61.300 -0.201 0.000 1.368 345 I CB -0.389 37.527 38.000 -0.140 0.000 1.058 345 I HN 0.324 nan 8.210 nan 0.000 0.410 346 L N 1.435 122.417 121.223 -0.402 0.000 1.989 346 L HA -0.169 4.170 4.340 -0.001 0.000 0.211 346 L C 2.517 178.812 176.870 -0.958 0.000 1.071 346 L CA 2.270 56.716 54.840 -0.657 0.000 0.749 346 L CB -0.818 40.817 42.059 -0.706 0.000 0.890 346 L HN 0.198 nan 8.230 nan 0.000 0.431 347 A N -1.941 120.358 122.820 -0.869 0.000 2.125 347 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 347 A C 2.258 179.764 177.584 -0.129 0.000 1.156 347 A CA 1.717 53.380 52.037 -0.624 0.000 0.671 347 A CB -0.633 18.232 19.000 -0.224 0.000 0.794 347 A HN 0.541 nan 8.150 nan 0.000 0.459 348 S N -0.727 114.877 115.700 -0.160 0.000 2.548 348 S HA 0.276 4.746 4.470 -0.001 0.000 0.215 348 S C 0.482 175.065 174.600 -0.030 0.000 0.976 348 S CA -0.331 57.849 58.200 -0.035 0.000 0.908 348 S CB -0.194 62.978 63.200 -0.046 0.000 0.781 348 S HN 0.469 nan 8.310 nan 0.000 0.519 349 L N 1.750 122.921 121.223 -0.087 0.000 2.416 349 L HA 0.162 4.502 4.340 -0.001 0.000 0.272 349 L C 1.736 178.621 176.870 0.025 0.000 1.161 349 L CA -0.270 54.537 54.840 -0.055 0.000 0.845 349 L CB 0.821 42.809 42.059 -0.119 0.000 1.119 349 L HN 0.180 nan 8.230 nan 0.000 0.464 350 S N 1.609 117.315 115.700 0.010 0.000 2.359 350 S HA -0.233 4.236 4.470 -0.001 0.000 0.224 350 S C 1.837 176.449 174.600 0.019 0.000 1.035 350 S CA 2.309 60.524 58.200 0.025 0.000 1.018 350 S CB -0.061 63.143 63.200 0.008 0.000 0.876 350 S HN 0.858 nan 8.310 nan 0.000 0.448 351 T N -0.247 114.305 114.554 -0.003 0.000 3.072 351 T HA 0.015 4.365 4.350 -0.001 0.000 0.266 351 T C 1.163 175.843 174.700 -0.034 0.000 1.127 351 T CA 0.991 63.079 62.100 -0.021 0.000 1.107 351 T CB -0.584 68.263 68.868 -0.036 0.000 0.910 351 T HN 0.548 nan 8.240 nan 0.000 0.513 352 F N 1.002 120.836 119.950 -0.194 0.000 2.512 352 F HA 0.134 4.661 4.527 -0.001 0.000 0.296 352 F C 2.195 177.801 175.800 -0.323 0.000 1.110 352 F CA 0.290 58.093 58.000 -0.329 0.000 1.446 352 F CB 0.004 38.731 39.000 -0.456 0.000 1.092 352 F HN 0.052 nan 8.300 nan 0.000 0.554 353 Q N 0.972 120.705 119.800 -0.112 0.000 2.181 353 Q HA -0.261 4.078 4.340 -0.001 0.000 0.205 353 Q C 2.066 178.057 176.000 -0.015 0.000 0.980 353 Q CA 1.961 57.787 55.803 0.039 0.000 0.862 353 Q CB -0.923 27.915 28.738 0.167 0.000 0.905 353 Q HN 0.719 nan 8.270 nan 0.000 0.429 354 Q N -1.008 118.727 119.800 -0.108 0.000 2.435 354 Q HA 0.029 4.368 4.340 -0.001 0.000 0.207 354 Q C 1.628 177.545 176.000 -0.139 0.000 0.956 354 Q CA 0.565 56.326 55.803 -0.069 0.000 0.917 354 Q CB -0.103 28.605 28.738 -0.049 0.000 0.997 354 Q HN 0.342 nan 8.270 nan 0.000 0.497 355 M N -0.522 118.836 119.600 -0.403 0.000 2.514 355 M HA 0.115 4.594 4.480 -0.001 0.000 0.258 355 M C -0.208 175.909 176.300 -0.305 0.000 1.119 355 M CA 0.165 55.199 55.300 -0.443 0.000 1.111 355 M CB 0.101 32.245 32.600 -0.760 0.000 1.390 355 M HN 0.137 nan 8.290 nan 0.000 0.475 356 W N 1.600 122.649 121.300 -0.418 0.000 2.209 356 W HA 0.094 4.754 4.660 -0.000 0.000 0.344 356 W C -0.039 176.527 176.519 0.077 0.000 1.285 356 W CA -0.388 56.898 57.345 -0.099 0.000 1.267 356 W CB 0.180 29.599 29.460 -0.069 0.000 1.167 356 W HN -0.006 nan 8.180 nan 0.000 0.574 357 I N 3.781 124.651 120.570 0.501 0.000 2.312 357 I HA 0.071 4.241 4.170 -0.001 0.000 0.291 357 I C 0.665 177.034 176.117 0.420 0.000 1.031 357 I CA -0.415 61.111 61.300 0.376 0.000 1.293 357 I CB 0.287 38.538 38.000 0.419 0.000 1.403 357 I HN 0.354 nan 8.210 nan 0.000 0.484 358 S N 5.025 120.862 115.700 0.228 0.000 2.652 358 S HA 0.237 4.706 4.470 -0.001 0.000 0.270 358 S C 0.910 175.530 174.600 0.033 0.000 1.243 358 S CA -0.742 57.556 58.200 0.164 0.000 0.999 358 S CB 1.924 65.169 63.200 0.074 0.000 0.973 358 S HN 0.624 nan 8.310 nan 0.000 0.544 359 K N 0.765 121.212 120.400 0.079 0.000 2.147 359 K HA -0.152 4.168 4.320 -0.001 0.000 0.205 359 K C 2.205 178.731 176.600 -0.124 0.000 1.049 359 K CA 1.875 58.102 56.287 -0.099 0.000 0.936 359 K CB -0.614 31.939 32.500 0.088 0.000 0.722 359 K HN 0.804 nan 8.250 nan 0.000 0.446 360 Q N 0.430 120.198 119.800 -0.053 0.000 2.050 360 Q HA -0.197 4.143 4.340 -0.001 0.000 0.202 360 Q C 1.695 177.649 176.000 -0.077 0.000 0.980 360 Q CA 1.955 57.729 55.803 -0.049 0.000 0.840 360 Q CB -0.075 28.648 28.738 -0.024 0.000 0.898 360 Q HN 0.493 nan 8.270 nan 0.000 0.424 361 E N -0.626 119.531 120.200 -0.072 0.000 2.110 361 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 361 E C 1.765 178.280 176.600 -0.142 0.000 0.988 361 E CA 1.181 57.536 56.400 -0.075 0.000 0.804 361 E CB -0.218 29.470 29.700 -0.020 0.000 0.745 361 E HN 0.433 nan 8.360 nan 0.000 0.458 362 Y N 2.131 122.194 120.300 -0.395 0.000 2.181 362 Y HA -0.217 4.332 4.550 -0.001 0.000 0.288 362 Y C 1.674 177.390 175.900 -0.306 0.000 1.146 362 Y CA 1.739 59.534 58.100 -0.508 0.000 1.164 362 Y CB -0.010 37.725 38.460 -1.208 0.000 0.982 362 Y HN -0.055 nan 8.280 nan 0.000 0.515 363 D N 0.070 120.335 120.400 -0.225 0.000 2.178 363 D HA -0.149 4.491 4.640 -0.001 0.000 0.201 363 D C 1.924 178.102 176.300 -0.203 0.000 0.980 363 D CA 1.592 55.478 54.000 -0.189 0.000 0.842 363 D CB -0.143 40.613 40.800 -0.073 0.000 0.948 363 D HN 0.584 nan 8.370 nan 0.000 0.472 364 E N -0.203 119.893 120.200 -0.173 0.000 2.072 364 E HA 0.002 4.351 4.350 -0.001 0.000 0.190 364 E C 1.600 178.107 176.600 -0.154 0.000 0.982 364 E CA 0.875 57.196 56.400 -0.132 0.000 0.803 364 E CB 0.208 29.853 29.700 -0.091 0.000 0.755 364 E HN 0.044 nan 8.360 nan 0.000 0.453 365 S N -0.943 114.638 115.700 -0.198 0.000 2.520 365 S HA 0.310 4.780 4.470 -0.001 0.000 0.219 365 S C 0.475 174.924 174.600 -0.252 0.000 1.028 365 S CA 0.181 58.274 58.200 -0.178 0.000 0.921 365 S CB 1.433 64.564 63.200 -0.115 0.000 0.844 365 S HN 0.453 nan 8.310 nan 0.000 0.495 366 G N 2.080 110.596 108.800 -0.474 0.000 2.796 366 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.571 366 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.571 366 G C -2.536 172.121 174.900 -0.404 0.000 1.370 366 G CA -0.540 44.200 45.100 -0.600 0.000 0.856 366 G HN 0.095 nan 8.290 nan 0.000 0.538 367 P HA -0.117 nan 4.420 nan 0.000 0.216 367 P C 2.219 179.506 177.300 -0.022 0.000 1.150 367 P CA 2.692 65.855 63.100 0.105 0.000 0.843 367 P CB -0.132 31.641 31.700 0.121 0.000 0.787 368 S N -1.152 114.520 115.700 -0.046 0.000 2.500 368 S HA -0.132 4.338 4.470 -0.001 0.000 0.239 368 S C 1.868 176.417 174.600 -0.086 0.000 0.989 368 S CA 0.445 58.621 58.200 -0.040 0.000 0.951 368 S CB -1.568 61.691 63.200 0.098 0.000 0.759 368 S HN 0.128 nan 8.310 nan 0.000 0.523 369 I N 0.914 121.441 120.570 -0.072 0.000 2.567 369 I HA -0.097 4.073 4.170 -0.001 0.000 0.257 369 I C 2.263 178.341 176.117 -0.064 0.000 1.184 369 I CA 0.752 62.028 61.300 -0.040 0.000 1.451 369 I CB -0.198 37.785 38.000 -0.027 0.000 1.089 369 I HN 0.315 nan 8.210 nan 0.000 0.441 370 V N 1.464 121.285 119.914 -0.155 0.000 2.469 370 V HA -0.327 3.793 4.120 -0.001 0.000 0.251 370 V C 2.355 178.335 176.094 -0.190 0.000 1.064 370 V CA 2.149 64.335 62.300 -0.189 0.000 1.066 370 V CB -0.823 30.866 31.823 -0.224 0.000 0.667 370 V HN 0.521 nan 8.190 nan 0.000 0.461 371 H N -0.120 118.964 119.070 0.023 0.000 2.389 371 H HA -0.104 4.452 4.556 -0.001 0.000 0.299 371 H C 2.387 177.732 175.328 0.028 0.000 1.081 371 H CA 1.975 58.037 56.048 0.024 0.000 1.345 371 H CB -0.179 29.599 29.762 0.027 0.000 1.393 371 H HN 0.450 nan 8.280 nan 0.000 0.520 372 R N 0.959 121.529 120.500 0.117 0.000 2.080 372 R HA -0.039 4.301 4.340 -0.001 0.000 0.222 372 R C 1.928 178.271 176.300 0.071 0.000 1.107 372 R CA 0.595 56.747 56.100 0.087 0.000 0.980 372 R CB 0.307 30.646 30.300 0.065 0.000 0.879 372 R HN -0.004 nan 8.270 nan 0.000 0.439 373 K N -0.210 120.214 120.400 0.040 0.000 2.167 373 K HA 0.008 4.328 4.320 -0.001 0.000 0.203 373 K C 0.575 177.175 176.600 0.000 0.000 1.052 373 K CA 0.674 56.988 56.287 0.045 0.000 0.956 373 K CB 0.268 32.793 32.500 0.043 0.000 0.735 373 K HN 0.217 nan 8.250 nan 0.000 0.451 374 C N 1.368 120.604 119.300 -0.106 0.000 2.878 374 C HA 0.461 4.921 4.460 -0.001 0.000 0.313 374 C C 0.682 175.668 174.990 -0.007 0.000 1.397 374 C CA -1.459 57.421 59.018 -0.230 0.000 1.636 374 C CB -2.012 25.429 27.740 -0.497 0.000 2.075 374 C HN 0.215 nan 8.230 nan 0.000 0.518 375 F N 0.000 120.015 119.950 0.109 0.000 2.286 375 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 375 F CA 0.000 58.106 58.000 0.177 0.000 1.383 375 F CB 0.000 39.133 39.000 0.221 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574