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 1yag_1_A DATA FIRST_RESID 4 DATA SEQUENCE EVAALVIDNG SGMCKAGFAG DDAPRAVFPS IVGRPRHQGI MVGMGQKDSY DATA SEQUENCE VGDEAQSKRG ILTLRYPIEH GIVTNWDDME KIWHHTFYNE LRVAPEEHPV DATA SEQUENCE LLTEAPMNPK SNREKMTQIM FETFNVPAFY VSIQAVLSLY SSGRTTGIVL DATA SEQUENCE DSGDGVTHVV PIYAGFSLPH AILRIDLAGR DLTDYLMKIL SERGYSFSTT DATA SEQUENCE AEREIVRDIK EKLCYVALDF EQEMQTAAQS SSIEKSYELP DGQVITIGNE DATA SEQUENCE RFRAPEALFH PSVLGLESAG IDQTTYNSIM KCDVDVRKEL YGNIVMSGGT DATA SEQUENCE TMFPGIAERM QKEITALAPS SMKVKIIAPP ERKYSVWIGG SILASLTTFQ DATA SEQUENCE QMWISKQEYD ESGPSIVHHK CF 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.602 176.600 0.003 0.000 1.382 4 E CA 0.000 56.401 56.400 0.002 0.000 0.976 4 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 5 V N 1.838 121.743 119.914 -0.015 0.000 2.530 5 V HA 0.447 4.582 4.120 0.025 0.000 0.282 5 V C 0.191 176.337 176.094 0.086 0.000 1.048 5 V CA -0.003 62.288 62.300 -0.015 0.000 0.997 5 V CB 0.723 32.452 31.823 -0.158 0.000 0.987 5 V HN 0.621 nan 8.190 nan 0.000 0.477 6 A N 4.552 127.488 122.820 0.193 0.000 2.386 6 A HA 0.725 5.060 4.320 0.025 0.000 0.248 6 A C 0.559 178.327 177.584 0.306 0.000 1.082 6 A CA 0.184 52.366 52.037 0.241 0.000 0.789 6 A CB 0.381 19.547 19.000 0.277 0.000 1.025 6 A HN 1.269 nan 8.150 nan 0.000 0.490 7 A N 1.192 124.145 122.820 0.223 0.000 2.286 7 A HA 0.628 4.963 4.320 0.025 0.000 0.286 7 A C -0.075 177.596 177.584 0.145 0.000 1.097 7 A CA -0.461 51.665 52.037 0.149 0.000 0.821 7 A CB 0.157 19.304 19.000 0.245 0.000 1.076 7 A HN 0.806 nan 8.150 nan 0.000 0.490 8 L N 1.182 122.433 121.223 0.046 0.000 2.325 8 L HA 0.562 4.917 4.340 0.025 0.000 0.279 8 L C -0.791 176.102 176.870 0.039 0.000 1.054 8 L CA -0.781 54.035 54.840 -0.041 0.000 0.804 8 L CB 1.485 43.491 42.059 -0.089 0.000 1.200 8 L HN 0.372 nan 8.230 nan 0.000 0.436 9 V N 4.354 124.292 119.914 0.040 0.000 2.483 9 V HA 0.508 4.643 4.120 0.025 0.000 0.297 9 V C -0.213 175.996 176.094 0.191 0.000 1.027 9 V CA -0.288 62.010 62.300 -0.005 0.000 0.855 9 V CB 2.035 33.617 31.823 -0.402 0.000 0.995 9 V HN 0.519 nan 8.190 nan 0.000 0.424 10 I N 3.552 124.203 120.570 0.135 0.000 2.499 10 I HA 0.429 4.614 4.170 0.025 0.000 0.288 10 I C -1.244 174.986 176.117 0.189 0.000 1.048 10 I CA -0.434 60.987 61.300 0.202 0.000 1.062 10 I CB 2.328 40.408 38.000 0.135 0.000 1.238 10 I HN 0.543 nan 8.210 nan 0.000 0.426 11 D N 6.086 126.626 120.400 0.233 0.000 2.427 11 D HA 0.184 4.839 4.640 0.025 0.000 0.226 11 D C -0.560 175.809 176.300 0.115 0.000 1.076 11 D CA -0.336 53.766 54.000 0.170 0.000 0.849 11 D CB 0.743 41.671 40.800 0.212 0.000 1.052 11 D HN 0.274 nan 8.370 nan 0.000 0.515 12 N N 3.196 121.972 118.700 0.127 0.000 2.663 12 N HA 0.257 5.012 4.740 0.025 0.000 0.250 12 N C 0.298 175.822 175.510 0.023 0.000 1.129 12 N CA -0.147 52.946 53.050 0.071 0.000 0.995 12 N CB 1.184 39.755 38.487 0.140 0.000 1.324 12 N HN 0.482 nan 8.380 nan 0.000 0.512 13 G N 0.145 108.936 108.800 -0.015 0.000 2.569 13 G HA2 0.085 4.060 3.960 0.025 0.000 0.249 13 G HA3 0.085 4.060 3.960 0.025 0.000 0.249 13 G C 0.862 175.740 174.900 -0.037 0.000 1.216 13 G CA -0.404 44.687 45.100 -0.016 0.000 0.845 13 G HN 0.347 nan 8.290 nan 0.000 0.568 14 S N 0.652 116.332 115.700 -0.032 0.000 2.383 14 S HA -0.078 4.407 4.470 0.025 0.000 0.227 14 S C 2.295 176.879 174.600 -0.027 0.000 1.026 14 S CA 1.403 59.573 58.200 -0.049 0.000 0.981 14 S CB -0.070 63.079 63.200 -0.084 0.000 0.818 14 S HN 0.803 nan 8.310 nan 0.000 0.472 15 G N 0.309 109.089 108.800 -0.035 0.000 2.662 15 G HA2 0.278 4.253 3.960 0.025 0.000 0.207 15 G HA3 0.278 4.253 3.960 0.025 0.000 0.207 15 G C 0.299 175.189 174.900 -0.016 0.000 1.154 15 G CA -0.033 45.060 45.100 -0.011 0.000 0.837 15 G HN 0.238 nan 8.290 nan 0.000 0.580 16 M N 0.591 120.154 119.600 -0.063 0.000 2.321 16 M HA 0.355 4.850 4.480 0.025 0.000 0.315 16 M C -1.115 175.056 176.300 -0.214 0.000 1.052 16 M CA -0.934 54.288 55.300 -0.131 0.000 0.936 16 M CB 1.432 33.985 32.600 -0.080 0.000 1.639 16 M HN 0.071 nan 8.290 nan 0.000 0.433 17 C N 4.016 123.036 119.300 -0.466 0.000 2.369 17 C HA 0.613 5.088 4.460 0.025 0.000 0.358 17 C C -0.168 174.513 174.990 -0.516 0.000 1.274 17 C CA -0.257 58.439 59.018 -0.536 0.000 1.935 17 C CB -0.147 27.062 27.740 -0.885 0.000 2.431 17 C HN 0.801 nan 8.230 nan 0.000 0.545 18 K N 4.075 124.342 120.400 -0.222 0.000 2.307 18 K HA 0.761 5.096 4.320 0.025 0.000 0.263 18 K C -0.420 176.117 176.600 -0.105 0.000 0.973 18 K CA 0.176 56.340 56.287 -0.204 0.000 0.846 18 K CB 1.642 34.106 32.500 -0.060 0.000 1.100 18 K HN 0.870 nan 8.250 nan 0.000 0.438 19 A N 1.565 124.256 122.820 -0.215 0.000 2.498 19 A HA 0.951 5.286 4.320 0.025 0.000 0.298 19 A C -0.379 177.078 177.584 -0.211 0.000 1.075 19 A CA -0.184 51.832 52.037 -0.035 0.000 0.714 19 A CB 1.750 20.771 19.000 0.036 0.000 1.299 19 A HN 0.701 nan 8.150 nan 0.000 0.407 20 G N -0.599 108.205 108.800 0.007 0.000 2.348 20 G HA2 0.537 4.513 3.960 0.025 0.000 0.296 20 G HA3 0.537 4.513 3.960 0.025 0.000 0.296 20 G C -1.773 173.076 174.900 -0.085 0.000 1.258 20 G CA -0.617 44.422 45.100 -0.101 0.000 0.868 20 G HN 0.615 nan 8.290 nan 0.000 0.488 21 F N 1.333 121.496 119.950 0.355 0.000 2.469 21 F HA 0.691 5.234 4.527 0.027 0.000 0.332 21 F C 0.949 176.907 175.800 0.263 0.000 1.103 21 F CA -0.285 57.855 58.000 0.233 0.000 0.979 21 F CB 2.117 41.186 39.000 0.115 0.000 1.137 21 F HN 0.658 nan 8.300 nan 0.000 0.463 22 A N 1.872 124.850 122.820 0.263 0.000 2.546 22 A HA 0.430 4.765 4.320 0.025 0.000 0.243 22 A C 1.208 178.878 177.584 0.143 0.000 1.063 22 A CA 0.885 52.977 52.037 0.091 0.000 0.757 22 A CB -0.712 18.325 19.000 0.062 0.000 0.991 22 A HN 1.573 nan 8.150 nan 0.000 0.503 23 G N 2.027 110.879 108.800 0.088 0.000 2.238 23 G HA2 -0.165 3.810 3.960 0.025 0.000 0.217 23 G HA3 -0.165 3.810 3.960 0.025 0.000 0.217 23 G C -0.056 174.932 174.900 0.146 0.000 0.996 23 G CA 0.230 45.386 45.100 0.094 0.000 0.632 23 G HN 0.786 nan 8.290 nan 0.000 0.503 24 D N 1.065 121.623 120.400 0.263 0.000 2.304 24 D HA 0.442 5.098 4.640 0.025 0.000 0.247 24 D C 1.284 177.774 176.300 0.317 0.000 1.089 24 D CA 0.205 54.370 54.000 0.276 0.000 0.910 24 D CB 1.092 42.096 40.800 0.339 0.000 1.199 24 D HN 0.302 nan 8.370 nan 0.000 0.426 25 D N -0.025 120.492 120.400 0.196 0.000 2.355 25 D HA 0.119 4.774 4.640 0.025 0.000 0.218 25 D C -0.121 176.306 176.300 0.212 0.000 1.004 25 D CA -0.072 54.042 54.000 0.189 0.000 0.880 25 D CB 0.193 41.056 40.800 0.106 0.000 0.911 25 D HN 0.275 nan 8.370 nan 0.000 0.528 26 A N -0.051 122.824 122.820 0.091 0.000 2.612 26 A HA 0.586 4.921 4.320 0.025 0.000 0.293 26 A C -2.949 174.056 177.584 -0.965 0.000 1.075 26 A CA -1.462 50.418 52.037 -0.261 0.000 0.680 26 A CB 1.149 20.012 19.000 -0.230 0.000 1.279 26 A HN -0.058 nan 8.150 nan 0.000 0.411 27 P HA 0.208 nan 4.420 nan 0.000 0.271 27 P C 0.295 177.095 177.300 -0.832 0.000 1.226 27 P CA 0.025 62.065 63.100 -1.767 0.000 0.765 27 P CB 0.750 31.454 31.700 -1.661 0.000 0.835 28 R N 2.382 122.564 120.500 -0.530 0.000 2.092 28 R HA 0.045 4.400 4.340 0.025 0.000 0.231 28 R C 0.749 176.945 176.300 -0.173 0.000 1.119 28 R CA 1.152 57.116 56.100 -0.226 0.000 0.970 28 R CB 0.018 30.296 30.300 -0.035 0.000 0.864 28 R HN 0.546 nan 8.270 nan 0.000 0.440 29 A N 0.721 123.435 122.820 -0.177 0.000 2.330 29 A HA 0.548 4.883 4.320 0.025 0.000 0.313 29 A C -0.992 176.588 177.584 -0.006 0.000 1.124 29 A CA -0.508 51.534 52.037 0.009 0.000 0.774 29 A CB 1.884 20.972 19.000 0.146 0.000 1.198 29 A HN -0.026 nan 8.150 nan 0.000 0.465 30 V N 3.702 123.650 119.914 0.057 0.000 2.447 30 V HA 0.678 4.813 4.120 0.025 0.000 0.292 30 V C -1.074 175.081 176.094 0.102 0.000 1.021 30 V CA -0.307 61.958 62.300 -0.059 0.000 0.850 30 V CB 0.484 32.267 31.823 -0.066 0.000 1.005 30 V HN 0.912 nan 8.190 nan 0.000 0.426 31 F N 3.961 123.903 119.950 -0.013 0.000 2.645 31 F HA 0.898 5.437 4.527 0.019 0.000 0.310 31 F C -3.088 172.715 175.800 0.005 0.000 1.102 31 F CA -3.265 54.737 58.000 0.002 0.000 0.952 31 F CB 1.305 40.313 39.000 0.014 0.000 1.326 31 F HN 0.208 nan 8.300 nan 0.000 0.456 32 P HA 0.022 nan 4.420 nan 0.000 0.265 32 P C -0.149 177.178 177.300 0.045 0.000 1.193 32 P CA 0.091 63.228 63.100 0.063 0.000 0.765 32 P CB 1.090 32.850 31.700 0.100 0.000 0.823 33 S N 3.746 119.432 115.700 -0.024 0.000 4.139 33 S HA 0.285 4.770 4.470 0.025 0.000 0.215 33 S C -0.083 174.453 174.600 -0.107 0.000 1.390 33 S CA -0.425 57.742 58.200 -0.056 0.000 0.885 33 S CB -1.685 61.474 63.200 -0.068 0.000 1.560 33 S HN 0.210 nan 8.310 nan 0.000 0.449 34 I N 2.559 123.033 120.570 -0.161 0.000 2.730 34 I HA 0.480 4.665 4.170 0.025 0.000 0.298 34 I C -0.852 175.124 176.117 -0.235 0.000 1.089 34 I CA -1.132 59.941 61.300 -0.379 0.000 1.041 34 I CB 2.434 40.176 38.000 -0.430 0.000 1.235 34 I HN 0.002 nan 8.210 nan 0.000 0.423 35 V N 3.263 123.029 119.914 -0.247 0.000 2.487 35 V HA 0.690 4.825 4.120 0.025 0.000 0.298 35 V C 0.285 176.309 176.094 -0.117 0.000 1.028 35 V CA -0.428 61.784 62.300 -0.146 0.000 0.860 35 V CB 1.711 33.464 31.823 -0.116 0.000 0.991 35 V HN 0.923 nan 8.190 nan 0.000 0.427 36 G N 4.268 113.045 108.800 -0.039 0.000 2.416 36 G HA2 0.773 4.748 3.960 0.025 0.000 0.329 36 G HA3 0.773 4.748 3.960 0.025 0.000 0.329 36 G C -0.843 174.110 174.900 0.089 0.000 1.173 36 G CA -0.747 44.359 45.100 0.009 0.000 0.929 36 G HN 0.603 nan 8.290 nan 0.000 0.475 37 R N 1.824 122.361 120.500 0.062 0.000 2.673 37 R HA 0.397 4.753 4.340 0.025 0.000 0.281 37 R C -2.826 173.518 176.300 0.073 0.000 0.991 37 R CA -1.788 54.361 56.100 0.081 0.000 0.896 37 R CB 2.949 33.267 30.300 0.030 0.000 1.201 37 R HN 0.337 nan 8.270 nan 0.000 0.457 38 P HA 0.094 nan 4.420 nan 0.000 0.271 38 P C -0.179 177.140 177.300 0.032 0.000 1.216 38 P CA -0.104 63.033 63.100 0.062 0.000 0.771 38 P CB 0.747 32.500 31.700 0.088 0.000 0.864 39 R N 1.327 121.837 120.500 0.016 0.000 2.073 39 R HA -0.043 4.312 4.340 0.025 0.000 0.229 39 R C 1.187 177.495 176.300 0.013 0.000 1.120 39 R CA 1.455 57.562 56.100 0.011 0.000 0.967 39 R CB -0.733 29.570 30.300 0.004 0.000 0.862 39 R HN 0.721 nan 8.270 nan 0.000 0.436 40 H N 0.162 119.240 119.070 0.013 0.000 3.092 40 H HA 0.589 5.160 4.556 0.025 0.000 0.308 40 H C -0.388 174.952 175.328 0.020 0.000 1.047 40 H CA -0.328 55.728 56.048 0.014 0.000 1.466 40 H CB 0.172 29.940 29.762 0.009 0.000 1.597 40 H HN 0.338 nan 8.280 nan 0.000 0.512 41 Q N 1.372 121.188 119.800 0.026 0.000 2.373 41 Q HA 0.675 5.030 4.340 0.025 0.000 0.255 41 Q C 0.982 176.999 176.000 0.028 0.000 0.980 41 Q CA -0.059 55.766 55.803 0.037 0.000 0.882 41 Q CB 0.931 29.692 28.738 0.038 0.000 1.249 41 Q HN 1.624 nan 8.270 nan 0.000 0.438 42 G N -1.636 107.184 108.800 0.033 0.000 2.795 42 G HA2 0.660 4.635 3.960 0.025 0.000 0.267 42 G HA3 0.660 4.635 3.960 0.025 0.000 0.267 42 G C 0.338 175.252 174.900 0.024 0.000 1.362 42 G CA 0.274 45.388 45.100 0.025 0.000 1.048 42 G HN 1.745 nan 8.290 nan 0.000 0.547 43 I N -0.937 119.644 120.570 0.019 0.000 4.147 43 I HA 0.617 4.802 4.170 0.025 0.000 0.329 43 I C 0.489 176.616 176.117 0.017 0.000 1.424 43 I CA 0.001 61.311 61.300 0.016 0.000 1.127 43 I CB -0.706 37.301 38.000 0.011 0.000 1.128 43 I HN 0.360 nan 8.210 nan 0.000 0.417 44 M N 0.096 119.708 119.600 0.021 0.000 2.631 44 M HA 0.674 5.169 4.480 0.025 0.000 0.288 44 M C -0.095 176.220 176.300 0.026 0.000 1.260 44 M CA -0.669 54.642 55.300 0.020 0.000 0.842 44 M CB 2.084 34.693 32.600 0.014 0.000 1.743 44 M HN 0.115 nan 8.290 nan 0.000 0.461 45 V N 1.101 121.029 119.914 0.023 0.000 2.493 45 V HA 0.423 4.558 4.120 0.025 0.000 0.292 45 V C 1.116 177.223 176.094 0.021 0.000 1.016 45 V CA 1.443 63.759 62.300 0.027 0.000 1.097 45 V CB -0.854 30.982 31.823 0.022 0.000 0.947 45 V HN 1.079 nan 8.190 nan 0.000 0.479 46 G N 3.818 112.633 108.800 0.024 0.000 2.159 46 G HA2 -0.183 3.792 3.960 0.025 0.000 0.256 46 G HA3 -0.183 3.792 3.960 0.025 0.000 0.256 46 G C 0.441 175.340 174.900 -0.002 0.000 0.977 46 G CA 0.637 45.740 45.100 0.004 0.000 0.652 46 G HN 0.809 nan 8.290 nan 0.000 0.531 47 M N -0.065 119.543 119.600 0.013 0.000 2.367 47 M HA 0.373 4.868 4.480 0.025 0.000 0.256 47 M C 1.470 177.782 176.300 0.021 0.000 1.091 47 M CA 0.801 56.108 55.300 0.011 0.000 1.049 47 M CB -0.267 32.342 32.600 0.015 0.000 1.406 47 M HN 1.496 nan 8.290 nan 0.000 0.498 48 G N 2.770 111.599 108.800 0.048 0.000 2.842 48 G HA2 -0.161 3.815 3.960 0.025 0.000 0.242 48 G HA3 -0.161 3.815 3.960 0.025 0.000 0.242 48 G C 0.407 175.382 174.900 0.124 0.000 1.135 48 G CA 0.336 45.497 45.100 0.101 0.000 1.048 48 G HN 0.591 nan 8.290 nan 0.000 0.530 49 Q N -0.714 119.165 119.800 0.132 0.000 2.402 49 Q HA 0.168 4.523 4.340 0.025 0.000 0.206 49 Q C 0.814 176.843 176.000 0.049 0.000 0.919 49 Q CA 0.420 56.268 55.803 0.076 0.000 0.923 49 Q CB 0.558 29.330 28.738 0.056 0.000 1.048 49 Q HN 0.566 nan 8.270 nan 0.000 0.515 50 K N 1.640 122.077 120.400 0.060 0.000 2.143 50 K HA 0.131 4.467 4.320 0.025 0.000 0.272 50 K C -0.236 176.296 176.600 -0.113 0.000 1.001 50 K CA -0.382 55.833 56.287 -0.121 0.000 0.915 50 K CB 1.204 33.463 32.500 -0.402 0.000 1.047 50 K HN 0.013 nan 8.250 nan 0.000 0.458 51 D N 0.587 120.912 120.400 -0.124 0.000 2.371 51 D HA -0.076 4.579 4.640 0.025 0.000 0.221 51 D C 0.365 176.610 176.300 -0.092 0.000 0.986 51 D CA 0.798 54.754 54.000 -0.074 0.000 0.899 51 D CB 0.170 40.932 40.800 -0.063 0.000 0.902 51 D HN 0.510 nan 8.370 nan 0.000 0.530 52 S N -1.002 114.559 115.700 -0.232 0.000 2.565 52 S HA 0.490 4.975 4.470 0.025 0.000 0.274 52 S C -1.647 172.658 174.600 -0.492 0.000 1.144 52 S CA -0.988 57.093 58.200 -0.199 0.000 0.849 52 S CB 0.961 64.090 63.200 -0.117 0.000 1.103 52 S HN -0.020 nan 8.310 nan 0.000 0.455 53 Y N 0.100 120.352 120.300 -0.080 0.000 2.512 53 Y HA 0.790 5.356 4.550 0.027 0.000 0.348 53 Y C -0.285 175.495 175.900 -0.201 0.000 0.990 53 Y CA -0.887 57.142 58.100 -0.118 0.000 1.033 53 Y CB 2.354 40.757 38.460 -0.095 0.000 1.259 53 Y HN 0.728 nan 8.280 nan 0.000 0.461 54 V N 1.403 121.177 119.914 -0.235 0.000 2.876 54 V HA 0.815 4.950 4.120 0.025 0.000 0.312 54 V C 0.391 176.252 176.094 -0.388 0.000 1.085 54 V CA -0.281 61.785 62.300 -0.391 0.000 0.945 54 V CB 1.357 32.764 31.823 -0.693 0.000 1.017 54 V HN 1.102 nan 8.190 nan 0.000 0.428 55 G N 3.090 111.807 108.800 -0.139 0.000 2.547 55 G HA2 -0.262 3.713 3.960 0.025 0.000 0.271 55 G HA3 -0.262 3.713 3.960 0.025 0.000 0.271 55 G C 0.508 175.421 174.900 0.021 0.000 1.209 55 G CA 0.646 45.772 45.100 0.044 0.000 0.959 55 G HN 0.671 nan 8.290 nan 0.000 0.563 56 D N 0.379 120.810 120.400 0.052 0.000 2.149 56 D HA -0.102 4.553 4.640 0.025 0.000 0.194 56 D C 2.107 178.411 176.300 0.007 0.000 1.001 56 D CA 1.789 55.815 54.000 0.043 0.000 0.849 56 D CB -0.274 40.557 40.800 0.051 0.000 0.939 56 D HN 0.672 nan 8.370 nan 0.000 0.449 57 E N 0.465 120.664 120.200 -0.001 0.000 2.077 57 E HA -0.136 4.229 4.350 0.025 0.000 0.193 57 E C 2.030 178.604 176.600 -0.044 0.000 0.989 57 E CA 1.126 57.530 56.400 0.006 0.000 0.800 57 E CB -0.014 29.743 29.700 0.094 0.000 0.746 57 E HN 0.185 nan 8.360 nan 0.000 0.452 58 A N 0.551 123.358 122.820 -0.022 0.000 1.902 58 A HA -0.257 4.078 4.320 0.025 0.000 0.217 58 A C 2.148 179.683 177.584 -0.080 0.000 1.181 58 A CA 1.779 53.785 52.037 -0.052 0.000 0.623 58 A CB -0.663 18.316 19.000 -0.035 0.000 0.818 58 A HN 0.324 nan 8.150 nan 0.000 0.443 59 Q N 0.779 120.551 119.800 -0.047 0.000 2.050 59 Q HA -0.154 4.201 4.340 0.025 0.000 0.202 59 Q C 2.258 178.237 176.000 -0.035 0.000 0.980 59 Q CA 2.675 58.462 55.803 -0.027 0.000 0.840 59 Q CB -0.460 28.282 28.738 0.007 0.000 0.898 59 Q HN 0.737 nan 8.270 nan 0.000 0.424 60 S N -0.886 114.790 115.700 -0.040 0.000 2.423 60 S HA -0.057 4.428 4.470 0.025 0.000 0.231 60 S C 1.238 175.791 174.600 -0.078 0.000 1.014 60 S CA 0.811 58.985 58.200 -0.043 0.000 0.965 60 S CB -0.099 63.082 63.200 -0.032 0.000 0.785 60 S HN 0.285 nan 8.310 nan 0.000 0.495 61 K N 0.812 121.132 120.400 -0.134 0.000 2.684 61 K HA 0.333 4.668 4.320 0.025 0.000 0.215 61 K C 1.584 178.093 176.600 -0.151 0.000 1.073 61 K CA -0.337 55.837 56.287 -0.189 0.000 1.197 61 K CB 0.147 32.422 32.500 -0.376 0.000 0.955 61 K HN 0.260 nan 8.250 nan 0.000 0.473 62 R N -0.183 120.263 120.500 -0.091 0.000 2.096 62 R HA -0.166 4.190 4.340 0.025 0.000 0.240 62 R C 2.181 178.450 176.300 -0.052 0.000 1.139 62 R CA 1.829 57.893 56.100 -0.059 0.000 0.952 62 R CB -0.510 29.774 30.300 -0.027 0.000 0.854 62 R HN 0.427 nan 8.270 nan 0.000 0.436 63 G N 1.729 110.500 108.800 -0.049 0.000 2.503 63 G HA2 -0.253 3.722 3.960 0.025 0.000 0.221 63 G HA3 -0.253 3.722 3.960 0.025 0.000 0.221 63 G C 1.397 176.271 174.900 -0.043 0.000 1.131 63 G CA 1.323 46.400 45.100 -0.038 0.000 0.756 63 G HN 0.543 nan 8.290 nan 0.000 0.572 64 I N -2.615 117.915 120.570 -0.067 0.000 4.082 64 I HA 0.487 4.672 4.170 0.025 0.000 0.337 64 I C 0.068 176.150 176.117 -0.058 0.000 1.352 64 I CA -0.327 60.937 61.300 -0.060 0.000 1.097 64 I CB 0.144 38.102 38.000 -0.070 0.000 1.048 64 I HN -0.087 nan 8.210 nan 0.000 0.393 65 L N 0.625 121.805 121.223 -0.071 0.000 2.303 65 L HA 0.565 4.921 4.340 0.025 0.000 0.266 65 L C -0.262 176.591 176.870 -0.029 0.000 1.011 65 L CA -0.695 54.116 54.840 -0.048 0.000 0.818 65 L CB 1.978 43.990 42.059 -0.078 0.000 1.326 65 L HN -0.135 nan 8.230 nan 0.000 0.435 66 T N 2.616 117.161 114.554 -0.015 0.000 2.821 66 T HA 0.479 4.844 4.350 0.025 0.000 0.307 66 T C -0.129 174.552 174.700 -0.031 0.000 1.034 66 T CA -0.424 61.668 62.100 -0.013 0.000 0.953 66 T CB 0.229 69.095 68.868 -0.003 0.000 0.968 66 T HN 0.226 nan 8.240 nan 0.000 0.462 67 L N 4.275 125.471 121.223 -0.045 0.000 2.397 67 L HA 0.562 4.917 4.340 0.025 0.000 0.271 67 L C 0.725 177.513 176.870 -0.136 0.000 1.148 67 L CA -0.389 54.382 54.840 -0.114 0.000 0.825 67 L CB 0.551 42.534 42.059 -0.127 0.000 1.117 67 L HN 0.402 nan 8.230 nan 0.000 0.456 68 R N 2.160 122.507 120.500 -0.255 0.000 2.725 68 R HA 0.456 4.811 4.340 0.025 0.000 0.277 68 R C -1.751 174.314 176.300 -0.393 0.000 0.987 68 R CA -0.849 55.135 56.100 -0.192 0.000 0.901 68 R CB 2.129 32.372 30.300 -0.096 0.000 1.207 68 R HN 0.333 nan 8.270 nan 0.000 0.463 69 Y N 1.966 122.221 120.300 -0.076 0.000 2.478 69 Y HA 0.257 4.802 4.550 -0.009 0.000 0.329 69 Y C -1.428 174.392 175.900 -0.133 0.000 0.967 69 Y CA -2.162 55.877 58.100 -0.102 0.000 1.255 69 Y CB 1.232 39.630 38.460 -0.102 0.000 1.103 69 Y HN 0.461 nan 8.280 nan 0.000 0.497 70 P HA -0.013 nan 4.420 nan 0.000 0.233 70 P C -0.075 177.105 177.300 -0.201 0.000 1.167 70 P CA 1.100 64.100 63.100 -0.167 0.000 0.770 70 P CB 0.755 32.308 31.700 -0.245 0.000 0.837 71 I N 0.406 120.896 120.570 -0.133 0.000 2.382 71 I HA 0.261 4.447 4.170 0.025 0.000 0.286 71 I C 0.054 176.103 176.117 -0.113 0.000 1.002 71 I CA -0.583 60.635 61.300 -0.136 0.000 1.135 71 I CB 1.803 39.732 38.000 -0.118 0.000 1.288 71 I HN -0.282 nan 8.210 nan 0.000 0.448 72 E N 4.975 125.097 120.200 -0.129 0.000 2.185 72 E HA 0.387 4.752 4.350 0.025 0.000 0.261 72 E C -0.810 175.695 176.600 -0.159 0.000 0.879 72 E CA -0.747 55.517 56.400 -0.228 0.000 0.756 72 E CB 0.934 30.523 29.700 -0.186 0.000 1.152 72 E HN 0.600 nan 8.360 nan 0.000 0.416 73 H N 1.773 120.823 119.070 -0.035 0.000 2.791 73 H HA -0.232 4.342 4.556 0.030 0.000 0.302 73 H C 1.056 176.400 175.328 0.027 0.000 1.198 73 H CA 0.668 56.704 56.048 -0.021 0.000 1.145 73 H CB -1.307 28.441 29.762 -0.023 0.000 1.385 73 H HN 1.020 nan 8.280 nan 0.000 0.409 74 G N -1.032 107.811 108.800 0.071 0.000 2.184 74 G HA2 -0.313 3.662 3.960 0.025 0.000 0.264 74 G HA3 -0.313 3.662 3.960 0.025 0.000 0.264 74 G C 0.155 175.099 174.900 0.072 0.000 0.975 74 G CA 0.310 45.459 45.100 0.082 0.000 0.642 74 G HN 0.415 nan 8.290 nan 0.000 0.536 75 I N 1.425 122.030 120.570 0.058 0.000 2.377 75 I HA 0.418 4.604 4.170 0.025 0.000 0.293 75 I C 0.915 176.983 176.117 -0.082 0.000 0.987 75 I CA -1.347 59.975 61.300 0.036 0.000 1.185 75 I CB 1.443 39.490 38.000 0.079 0.000 1.341 75 I HN -0.130 nan 8.210 nan 0.000 0.455 76 V N 6.354 126.156 119.914 -0.186 0.000 2.479 76 V HA 0.092 4.227 4.120 0.025 0.000 0.281 76 V C 1.337 177.131 176.094 -0.501 0.000 1.031 76 V CA 0.368 62.368 62.300 -0.501 0.000 1.038 76 V CB 0.717 31.900 31.823 -1.067 0.000 0.981 76 V HN 0.990 nan 8.190 nan 0.000 0.478 77 T N -0.007 114.310 114.554 -0.395 0.000 3.040 77 T HA 0.187 4.552 4.350 0.025 0.000 0.266 77 T C 0.471 175.027 174.700 -0.241 0.000 1.005 77 T CA -0.216 61.738 62.100 -0.243 0.000 0.906 77 T CB -0.011 68.797 68.868 -0.101 0.000 1.082 77 T HN 0.472 nan 8.240 nan 0.000 0.531 78 N N -0.182 118.302 118.700 -0.360 0.000 2.607 78 N HA 0.257 5.012 4.740 0.025 0.000 0.271 78 N C -0.572 174.801 175.510 -0.229 0.000 1.142 78 N CA -0.838 52.097 53.050 -0.192 0.000 0.810 78 N CB 0.600 39.017 38.487 -0.118 0.000 1.306 78 N HN 0.241 nan 8.380 nan 0.000 0.536 79 W N 1.544 122.856 121.300 0.019 0.000 2.402 79 W HA -0.004 4.675 4.660 0.032 0.000 0.286 79 W C 1.520 178.061 176.519 0.036 0.000 1.221 79 W CA 0.250 57.618 57.345 0.038 0.000 1.257 79 W CB 0.325 29.837 29.460 0.087 0.000 1.120 79 W HN 0.450 nan 8.180 nan 0.000 0.551 80 D N 0.336 120.866 120.400 0.216 0.000 2.097 80 D HA -0.175 4.480 4.640 0.025 0.000 0.195 80 D C 1.402 177.749 176.300 0.078 0.000 0.989 80 D CA 1.639 55.723 54.000 0.140 0.000 0.827 80 D CB -0.568 40.286 40.800 0.090 0.000 0.966 80 D HN 0.121 nan 8.370 nan 0.000 0.456 81 D N -0.188 120.217 120.400 0.008 0.000 2.178 81 D HA -0.098 4.557 4.640 0.025 0.000 0.202 81 D C 1.915 178.145 176.300 -0.118 0.000 0.974 81 D CA 0.411 54.379 54.000 -0.055 0.000 0.841 81 D CB -0.167 40.579 40.800 -0.091 0.000 0.953 81 D HN 0.068 nan 8.370 nan 0.000 0.478 82 M N 0.638 120.126 119.600 -0.186 0.000 2.132 82 M HA -0.097 4.398 4.480 0.025 0.000 0.263 82 M C 1.820 177.927 176.300 -0.320 0.000 1.065 82 M CA 1.442 56.469 55.300 -0.456 0.000 1.122 82 M CB -0.216 31.990 32.600 -0.656 0.000 1.365 82 M HN -0.040 nan 8.290 nan 0.000 0.411 83 E N -0.417 119.861 120.200 0.129 0.000 2.153 83 E HA -0.225 4.141 4.350 0.025 0.000 0.194 83 E C 1.764 178.637 176.600 0.455 0.000 0.988 83 E CA 1.172 57.877 56.400 0.508 0.000 0.811 83 E CB 0.040 30.014 29.700 0.456 0.000 0.746 83 E HN 0.529 nan 8.360 nan 0.000 0.466 84 K N 0.208 120.735 120.400 0.212 0.000 2.057 84 K HA -0.095 4.240 4.320 0.025 0.000 0.206 84 K C 2.234 178.944 176.600 0.184 0.000 1.050 84 K CA 1.218 57.614 56.287 0.182 0.000 0.935 84 K CB -0.086 32.447 32.500 0.054 0.000 0.715 84 K HN 0.241 nan 8.250 nan 0.000 0.439 85 I N -0.170 120.421 120.570 0.036 0.000 2.226 85 I HA -0.269 3.916 4.170 0.025 0.000 0.245 85 I C 2.189 178.360 176.117 0.090 0.000 1.100 85 I CA 1.061 62.372 61.300 0.018 0.000 1.374 85 I CB -0.302 37.608 38.000 -0.150 0.000 1.057 85 I HN 0.297 nan 8.210 nan 0.000 0.413 86 W N 0.819 122.140 121.300 0.036 0.000 2.358 86 W HA -0.213 4.468 4.660 0.035 0.000 0.303 86 W C 2.725 179.005 176.519 -0.398 0.000 1.208 86 W CA 1.696 58.849 57.345 -0.320 0.000 1.274 86 W CB -1.339 27.961 29.460 -0.266 0.000 1.138 86 W HN 0.327 nan 8.180 nan 0.000 0.515 87 H N -1.321 117.938 119.070 0.315 0.000 2.290 87 H HA -0.235 4.336 4.556 0.025 0.000 0.298 87 H C 2.544 178.086 175.328 0.357 0.000 1.087 87 H CA 2.646 59.011 56.048 0.529 0.000 1.291 87 H CB -0.739 29.403 29.762 0.634 0.000 1.369 87 H HN 0.041 nan 8.280 nan 0.000 0.492 88 H N -0.427 118.823 119.070 0.300 0.000 2.319 88 H HA -0.131 4.444 4.556 0.033 0.000 0.299 88 H C 1.691 176.991 175.328 -0.047 0.000 1.092 88 H CA 2.058 58.181 56.048 0.125 0.000 1.302 88 H CB -0.200 29.579 29.762 0.028 0.000 1.373 88 H HN 0.455 nan 8.280 nan 0.000 0.497 89 T N 1.129 115.620 114.554 -0.105 0.000 2.665 89 T HA -0.171 4.195 4.350 0.025 0.000 0.268 89 T C 1.862 176.358 174.700 -0.339 0.000 1.035 89 T CA 1.870 63.832 62.100 -0.231 0.000 1.151 89 T CB -0.542 68.223 68.868 -0.172 0.000 0.862 89 T HN 0.175 nan 8.240 nan 0.000 0.438 90 F N 0.302 120.095 119.950 -0.260 0.000 2.039 90 F HA 0.049 4.594 4.527 0.028 0.000 0.294 90 F C 2.276 177.812 175.800 -0.440 0.000 1.130 90 F CA 0.641 58.369 58.000 -0.453 0.000 1.189 90 F CB -1.305 37.257 39.000 -0.730 0.000 0.983 90 F HN 0.155 nan 8.300 nan 0.000 0.471 91 Y N 0.095 120.360 120.300 -0.058 0.000 2.263 91 Y HA -0.112 4.452 4.550 0.024 0.000 0.292 91 Y C 2.118 177.936 175.900 -0.137 0.000 1.130 91 Y CA 1.240 59.276 58.100 -0.105 0.000 1.179 91 Y CB -0.687 37.669 38.460 -0.172 0.000 0.998 91 Y HN 0.073 nan 8.280 nan 0.000 0.532 92 N N -1.085 117.530 118.700 -0.142 0.000 2.454 92 N HA -0.038 4.717 4.740 0.025 0.000 0.177 92 N C 1.434 176.744 175.510 -0.334 0.000 1.049 92 N CA 0.640 53.526 53.050 -0.272 0.000 0.887 92 N CB 0.085 38.295 38.487 -0.461 0.000 1.095 92 N HN 0.323 nan 8.380 nan 0.000 0.446 93 E N 0.936 120.878 120.200 -0.430 0.000 2.065 93 E HA 0.164 4.529 4.350 0.025 0.000 0.191 93 E C 2.029 178.546 176.600 -0.137 0.000 0.960 93 E CA 0.366 56.584 56.400 -0.304 0.000 0.824 93 E CB -0.033 29.451 29.700 -0.361 0.000 0.793 93 E HN 0.233 nan 8.360 nan 0.000 0.459 94 L N 0.056 121.199 121.223 -0.134 0.000 2.270 94 L HA 0.137 4.492 4.340 0.025 0.000 0.210 94 L C 0.427 177.348 176.870 0.083 0.000 1.104 94 L CA 0.178 54.985 54.840 -0.056 0.000 0.804 94 L CB -0.147 41.757 42.059 -0.259 0.000 0.937 94 L HN 0.069 nan 8.230 nan 0.000 0.450 95 R N 0.087 120.588 120.500 0.002 0.000 3.423 95 R HA -0.120 4.236 4.340 0.025 0.000 0.271 95 R C -0.895 175.444 176.300 0.066 0.000 1.093 95 R CA 0.539 56.664 56.100 0.042 0.000 0.730 95 R CB -2.208 28.124 30.300 0.053 0.000 1.190 95 R HN 0.345 nan 8.270 nan 0.000 0.437 96 V N -4.342 115.571 119.914 -0.002 0.000 3.114 96 V HA 0.914 5.049 4.120 0.025 0.000 0.308 96 V C -0.026 175.954 176.094 -0.188 0.000 1.168 96 V CA -0.762 61.541 62.300 0.006 0.000 1.015 96 V CB 2.312 34.143 31.823 0.015 0.000 1.050 96 V HN 0.211 nan 8.190 nan 0.000 0.433 97 A N 3.381 126.149 122.820 -0.086 0.000 2.320 97 A HA 0.744 5.079 4.320 0.025 0.000 0.287 97 A C -1.107 176.328 177.584 -0.248 0.000 1.181 97 A CA -1.416 50.493 52.037 -0.214 0.000 0.831 97 A CB 0.448 19.480 19.000 0.055 0.000 1.102 97 A HN 0.818 nan 8.150 nan 0.000 0.513 98 P HA -0.221 nan 4.420 nan 0.000 0.218 98 P C 1.010 178.113 177.300 -0.328 0.000 1.148 98 P CA 1.426 64.099 63.100 -0.712 0.000 0.822 98 P CB 0.109 30.989 31.700 -1.368 0.000 0.784 99 E N 0.339 120.427 120.200 -0.187 0.000 2.401 99 E HA -0.177 4.189 4.350 0.025 0.000 0.199 99 E C 0.953 177.479 176.600 -0.122 0.000 1.023 99 E CA 0.992 57.323 56.400 -0.115 0.000 0.859 99 E CB -0.550 29.124 29.700 -0.044 0.000 0.780 99 E HN 0.266 nan 8.360 nan 0.000 0.523 100 E N 0.550 120.672 120.200 -0.130 0.000 2.474 100 E HA 0.123 4.489 4.350 0.025 0.000 0.195 100 E C -0.023 176.284 176.600 -0.487 0.000 1.039 100 E CA 0.193 56.435 56.400 -0.263 0.000 0.881 100 E CB 0.239 29.770 29.700 -0.281 0.000 0.970 100 E HN 0.445 nan 8.360 nan 0.000 0.486 101 H N -0.412 118.541 119.070 -0.195 0.000 2.894 101 H HA 0.327 4.899 4.556 0.026 0.000 0.367 101 H C -2.548 172.597 175.328 -0.305 0.000 1.144 101 H CA -2.041 53.883 56.048 -0.206 0.000 1.180 101 H CB 2.164 31.841 29.762 -0.142 0.000 1.758 101 H HN -0.190 nan 8.280 nan 0.000 0.541 102 P HA 0.049 nan 4.420 nan 0.000 0.271 102 P C -0.549 176.504 177.300 -0.412 0.000 1.216 102 P CA -0.225 62.466 63.100 -0.682 0.000 0.776 102 P CB 0.863 31.703 31.700 -1.434 0.000 0.881 103 V N 4.277 124.045 119.914 -0.244 0.000 2.487 103 V HA 0.344 4.479 4.120 0.025 0.000 0.298 103 V C -0.333 175.927 176.094 0.278 0.000 1.028 103 V CA -0.639 61.687 62.300 0.043 0.000 0.860 103 V CB 1.663 33.522 31.823 0.060 0.000 0.991 103 V HN 0.333 nan 8.190 nan 0.000 0.427 104 L N 6.947 128.345 121.223 0.292 0.000 2.298 104 L HA 0.673 5.029 4.340 0.025 0.000 0.284 104 L C -0.814 176.112 176.870 0.093 0.000 1.013 104 L CA 0.282 55.263 54.840 0.234 0.000 0.824 104 L CB 0.953 43.119 42.059 0.179 0.000 1.221 104 L HN 0.532 nan 8.230 nan 0.000 0.418 105 L N 3.477 124.730 121.223 0.049 0.000 2.322 105 L HA 0.727 5.082 4.340 0.025 0.000 0.269 105 L C 0.384 177.299 176.870 0.074 0.000 1.012 105 L CA -0.748 54.155 54.840 0.105 0.000 0.815 105 L CB 2.130 44.312 42.059 0.205 0.000 1.295 105 L HN 0.721 nan 8.230 nan 0.000 0.438 106 T N -1.718 112.901 114.554 0.110 0.000 2.950 106 T HA 0.680 5.045 4.350 0.025 0.000 0.288 106 T C -0.684 174.090 174.700 0.122 0.000 1.035 106 T CA -0.710 61.438 62.100 0.080 0.000 1.028 106 T CB 2.164 71.068 68.868 0.059 0.000 1.109 106 T HN 0.780 nan 8.240 nan 0.000 0.514 107 E N 0.284 120.538 120.200 0.089 0.000 2.429 107 E HA 0.655 5.020 4.350 0.025 0.000 0.276 107 E C -0.936 175.699 176.600 0.058 0.000 0.953 107 E CA -1.629 54.836 56.400 0.108 0.000 0.787 107 E CB 1.640 31.418 29.700 0.131 0.000 1.307 107 E HN 0.869 nan 8.360 nan 0.000 0.458 108 A N 1.711 124.570 122.820 0.064 0.000 2.351 108 A HA 0.498 4.834 4.320 0.025 0.000 0.257 108 A C -2.284 175.248 177.584 -0.086 0.000 1.087 108 A CA -1.329 50.718 52.037 0.016 0.000 0.798 108 A CB -0.313 18.745 19.000 0.098 0.000 1.033 108 A HN 0.480 nan 8.150 nan 0.000 0.488 109 P HA 0.141 nan 4.420 nan 0.000 0.268 109 P C -0.070 177.085 177.300 -0.242 0.000 1.205 109 P CA 0.265 63.166 63.100 -0.331 0.000 0.771 109 P CB 0.203 31.554 31.700 -0.582 0.000 0.858 110 M N -1.268 118.274 119.600 -0.096 0.000 2.653 110 M HA -0.215 4.280 4.480 0.025 0.000 0.203 110 M C -0.112 176.211 176.300 0.038 0.000 0.502 110 M CA 0.171 55.462 55.300 -0.016 0.000 0.601 110 M CB -3.048 29.543 32.600 -0.016 0.000 2.228 110 M HN 0.447 nan 8.290 nan 0.000 0.711 111 N N 2.564 121.299 118.700 0.058 0.000 2.497 111 N HA 0.399 5.154 4.740 0.025 0.000 0.268 111 N C -2.289 173.301 175.510 0.133 0.000 1.171 111 N CA -0.905 52.213 53.050 0.113 0.000 0.948 111 N CB 0.804 39.374 38.487 0.138 0.000 1.069 111 N HN 0.097 nan 8.380 nan 0.000 0.460 112 P HA 0.024 nan 4.420 nan 0.000 0.267 112 P C 0.262 177.668 177.300 0.176 0.000 1.200 112 P CA 0.049 63.234 63.100 0.141 0.000 0.772 112 P CB 0.558 32.349 31.700 0.151 0.000 0.855 113 K N 0.868 121.345 120.400 0.129 0.000 2.148 113 K HA -0.117 4.219 4.320 0.025 0.000 0.204 113 K C 2.014 178.777 176.600 0.271 0.000 1.050 113 K CA 1.803 58.195 56.287 0.175 0.000 0.942 113 K CB -0.279 32.170 32.500 -0.085 0.000 0.724 113 K HN 0.558 nan 8.250 nan 0.000 0.446 114 S N 1.174 116.988 115.700 0.190 0.000 2.368 114 S HA -0.142 4.343 4.470 0.025 0.000 0.224 114 S C 1.636 176.352 174.600 0.193 0.000 1.029 114 S CA 1.439 59.740 58.200 0.169 0.000 0.988 114 S CB -0.422 62.859 63.200 0.136 0.000 0.838 114 S HN 0.239 nan 8.310 nan 0.000 0.462 115 N N 1.708 120.586 118.700 0.297 0.000 2.120 115 N HA 0.003 4.758 4.740 0.025 0.000 0.188 115 N C 1.837 177.585 175.510 0.397 0.000 1.024 115 N CA 1.314 54.654 53.050 0.483 0.000 0.852 115 N CB -0.396 38.409 38.487 0.530 0.000 1.003 115 N HN 0.478 nan 8.380 nan 0.000 0.424 116 R N 1.077 121.777 120.500 0.334 0.000 2.096 116 R HA -0.067 4.288 4.340 0.025 0.000 0.235 116 R C 1.487 177.907 176.300 0.200 0.000 1.127 116 R CA 1.334 57.614 56.100 0.299 0.000 0.968 116 R CB 0.018 30.503 30.300 0.308 0.000 0.861 116 R HN 0.381 nan 8.270 nan 0.000 0.440 117 E N -0.130 120.166 120.200 0.160 0.000 2.107 117 E HA -0.196 4.169 4.350 0.025 0.000 0.191 117 E C 1.877 178.477 176.600 0.001 0.000 0.982 117 E CA 0.914 57.360 56.400 0.076 0.000 0.809 117 E CB 0.055 29.814 29.700 0.098 0.000 0.756 117 E HN 0.052 nan 8.360 nan 0.000 0.459 118 K N 1.499 121.827 120.400 -0.120 0.000 2.057 118 K HA -0.138 4.197 4.320 0.025 0.000 0.207 118 K C 2.043 178.447 176.600 -0.326 0.000 1.049 118 K CA 1.317 57.361 56.287 -0.404 0.000 0.931 118 K CB -0.265 31.629 32.500 -1.011 0.000 0.714 118 K HN 0.100 nan 8.250 nan 0.000 0.440 119 M N -0.149 119.387 119.600 -0.107 0.000 2.117 119 M HA -0.194 4.301 4.480 0.025 0.000 0.262 119 M C 1.326 177.525 176.300 -0.169 0.000 1.065 119 M CA 2.121 57.506 55.300 0.141 0.000 1.114 119 M CB -0.354 32.514 32.600 0.447 0.000 1.361 119 M HN 0.137 nan 8.290 nan 0.000 0.408 120 T N 0.480 114.954 114.554 -0.135 0.000 2.737 120 T HA -0.227 4.139 4.350 0.025 0.000 0.265 120 T C 1.685 176.257 174.700 -0.213 0.000 1.038 120 T CA 1.836 63.761 62.100 -0.291 0.000 1.144 120 T CB -0.367 68.581 68.868 0.134 0.000 0.866 120 T HN 0.582 nan 8.240 nan 0.000 0.434 121 Q N 0.477 120.258 119.800 -0.033 0.000 2.061 121 Q HA -0.119 4.237 4.340 0.025 0.000 0.204 121 Q C 2.314 178.242 176.000 -0.121 0.000 0.984 121 Q CA 1.532 57.340 55.803 0.008 0.000 0.846 121 Q CB -0.353 28.417 28.738 0.053 0.000 0.902 121 Q HN 0.525 nan 8.270 nan 0.000 0.421 122 I N 0.301 120.803 120.570 -0.114 0.000 2.163 122 I HA -0.320 3.866 4.170 0.025 0.000 0.243 122 I C 2.498 178.549 176.117 -0.109 0.000 1.085 122 I CA 0.985 62.254 61.300 -0.052 0.000 1.347 122 I CB -0.257 37.846 38.000 0.172 0.000 1.044 122 I HN 0.369 nan 8.210 nan 0.000 0.408 123 M N -0.475 118.952 119.600 -0.288 0.000 2.108 123 M HA -0.204 4.291 4.480 0.025 0.000 0.261 123 M C 2.354 178.366 176.300 -0.480 0.000 1.066 123 M CA 2.068 57.120 55.300 -0.413 0.000 1.107 123 M CB -1.009 30.985 32.600 -1.010 0.000 1.356 123 M HN 0.158 nan 8.290 nan 0.000 0.406 124 F N 0.305 119.947 119.950 -0.513 0.000 2.219 124 F HA -0.048 4.495 4.527 0.026 0.000 0.294 124 F C 2.434 178.010 175.800 -0.373 0.000 1.086 124 F CA 1.053 58.719 58.000 -0.557 0.000 1.330 124 F CB -0.442 37.839 39.000 -1.200 0.000 1.047 124 F HN 0.219 nan 8.300 nan 0.000 0.495 125 E N -1.066 119.049 120.200 -0.142 0.000 2.122 125 E HA -0.068 4.297 4.350 0.025 0.000 0.190 125 E C 1.927 178.468 176.600 -0.099 0.000 0.977 125 E CA 1.391 57.753 56.400 -0.064 0.000 0.820 125 E CB -0.031 29.664 29.700 -0.009 0.000 0.770 125 E HN 0.230 nan 8.360 nan 0.000 0.462 126 T N -0.121 114.322 114.554 -0.185 0.000 2.953 126 T HA 0.027 4.392 4.350 0.025 0.000 0.247 126 T C 0.990 175.434 174.700 -0.425 0.000 1.029 126 T CA 0.581 62.480 62.100 -0.335 0.000 1.144 126 T CB -0.016 68.551 68.868 -0.502 0.000 0.870 126 T HN 0.033 nan 8.240 nan 0.000 0.446 127 F N 1.564 121.499 119.950 -0.025 0.000 2.727 127 F HA 0.386 4.927 4.527 0.023 0.000 0.302 127 F C 1.237 176.947 175.800 -0.150 0.000 1.097 127 F CA -0.582 57.373 58.000 -0.075 0.000 1.330 127 F CB -0.669 38.233 39.000 -0.162 0.000 1.084 127 F HN 0.171 nan 8.300 nan 0.000 0.578 128 N N 1.566 120.251 118.700 -0.026 0.000 2.727 128 N HA -0.186 4.569 4.740 0.025 0.000 0.249 128 N C -0.242 175.226 175.510 -0.069 0.000 1.048 128 N CA 0.138 53.173 53.050 -0.025 0.000 0.714 128 N CB -0.671 37.817 38.487 0.001 0.000 0.959 128 N HN 0.146 nan 8.380 nan 0.000 0.544 129 V N -1.570 118.231 119.914 -0.188 0.000 2.872 129 V HA 0.216 4.352 4.120 0.025 0.000 0.307 129 V C -0.829 175.197 176.094 -0.113 0.000 1.072 129 V CA -0.596 61.550 62.300 -0.258 0.000 1.148 129 V CB 1.038 32.596 31.823 -0.442 0.000 0.954 129 V HN 0.102 nan 8.190 nan 0.000 0.490 130 P HA 0.264 nan 4.420 nan 0.000 0.230 130 P C 0.256 177.597 177.300 0.069 0.000 1.168 130 P CA 1.276 64.374 63.100 -0.002 0.000 0.793 130 P CB 0.470 32.120 31.700 -0.084 0.000 0.851 131 A N -0.956 121.833 122.820 -0.051 0.000 2.589 131 A HA 0.659 4.994 4.320 0.025 0.000 0.296 131 A C -1.906 175.696 177.584 0.030 0.000 1.062 131 A CA -0.431 51.617 52.037 0.020 0.000 0.686 131 A CB 1.107 19.892 19.000 -0.359 0.000 1.282 131 A HN 0.019 nan 8.150 nan 0.000 0.404 132 F N 1.004 121.078 119.950 0.206 0.000 2.631 132 F HA 0.802 5.344 4.527 0.025 0.000 0.308 132 F C -1.910 174.248 175.800 0.598 0.000 1.097 132 F CA -0.843 57.281 58.000 0.206 0.000 0.952 132 F CB 1.647 40.446 39.000 -0.335 0.000 1.307 132 F HN 0.736 nan 8.300 nan 0.000 0.450 133 Y N 3.398 123.293 120.300 -0.676 0.000 2.558 133 Y HA 0.679 5.244 4.550 0.025 0.000 0.333 133 Y C -1.840 173.573 175.900 -0.812 0.000 1.125 133 Y CA -0.922 56.850 58.100 -0.546 0.000 1.039 133 Y CB 2.083 40.463 38.460 -0.134 0.000 1.331 133 Y HN 0.509 nan 8.280 nan 0.000 0.456 134 V N 3.306 122.801 119.914 -0.698 0.000 2.588 134 V HA 0.661 4.796 4.120 0.025 0.000 0.304 134 V C -0.674 175.329 176.094 -0.152 0.000 1.042 134 V CA -0.723 61.390 62.300 -0.312 0.000 0.877 134 V CB 1.592 33.329 31.823 -0.143 0.000 0.996 134 V HN 0.753 nan 8.190 nan 0.000 0.425 135 S N 3.981 119.678 115.700 -0.005 0.000 2.536 135 S HA 0.679 5.164 4.470 0.025 0.000 0.298 135 S C -0.280 174.315 174.600 -0.007 0.000 1.083 135 S CA -0.557 57.658 58.200 0.024 0.000 0.995 135 S CB 1.680 64.904 63.200 0.040 0.000 1.058 135 S HN 0.584 nan 8.310 nan 0.000 0.488 136 I N 3.153 123.702 120.570 -0.035 0.000 2.533 136 I HA 0.028 4.213 4.170 0.025 0.000 0.284 136 I C 1.599 177.673 176.117 -0.071 0.000 1.109 136 I CA -0.030 61.238 61.300 -0.053 0.000 1.412 136 I CB 0.717 38.665 38.000 -0.087 0.000 1.396 136 I HN 0.782 nan 8.210 nan 0.000 0.543 137 Q N 4.842 124.615 119.800 -0.045 0.000 2.029 137 Q HA -0.271 4.084 4.340 0.025 0.000 0.209 137 Q C 2.311 178.267 176.000 -0.073 0.000 0.999 137 Q CA 2.427 58.208 55.803 -0.037 0.000 0.857 137 Q CB -0.231 28.508 28.738 0.002 0.000 0.926 137 Q HN 0.912 nan 8.270 nan 0.000 0.415 138 A N 0.218 122.987 122.820 -0.085 0.000 1.948 138 A HA -0.198 4.137 4.320 0.025 0.000 0.220 138 A C 2.340 179.813 177.584 -0.184 0.000 1.177 138 A CA 1.760 53.733 52.037 -0.106 0.000 0.636 138 A CB -0.826 18.114 19.000 -0.098 0.000 0.815 138 A HN 0.253 nan 8.150 nan 0.000 0.449 139 V N -0.074 119.692 119.914 -0.247 0.000 2.427 139 V HA -0.229 3.907 4.120 0.025 0.000 0.248 139 V C 2.509 178.271 176.094 -0.555 0.000 1.051 139 V CA 1.795 63.824 62.300 -0.452 0.000 1.048 139 V CB -0.718 30.832 31.823 -0.455 0.000 0.666 139 V HN 0.576 nan 8.190 nan 0.000 0.456 140 L N -0.459 120.592 121.223 -0.287 0.000 2.093 140 L HA -0.136 4.220 4.340 0.025 0.000 0.208 140 L C 2.647 179.450 176.870 -0.112 0.000 1.085 140 L CA 1.494 56.241 54.840 -0.155 0.000 0.755 140 L CB -0.646 41.355 42.059 -0.097 0.000 0.904 140 L HN 0.275 nan 8.230 nan 0.000 0.435 141 S N 0.062 115.697 115.700 -0.108 0.000 2.382 141 S HA -0.174 4.311 4.470 0.025 0.000 0.228 141 S C 1.863 176.420 174.600 -0.073 0.000 1.027 141 S CA 1.233 59.398 58.200 -0.058 0.000 0.991 141 S CB -0.253 62.920 63.200 -0.045 0.000 0.823 141 S HN 0.240 nan 8.310 nan 0.000 0.469 142 L N 0.556 121.682 121.223 -0.161 0.000 2.046 142 L HA -0.085 4.271 4.340 0.025 0.000 0.208 142 L C 1.917 178.759 176.870 -0.047 0.000 1.077 142 L CA 1.795 56.547 54.840 -0.147 0.000 0.747 142 L CB -0.710 41.199 42.059 -0.250 0.000 0.896 142 L HN 0.254 nan 8.230 nan 0.000 0.432 143 Y N -0.516 119.728 120.300 -0.093 0.000 2.224 143 Y HA -0.180 4.386 4.550 0.026 0.000 0.289 143 Y C 2.896 178.747 175.900 -0.082 0.000 1.146 143 Y CA 1.079 59.116 58.100 -0.105 0.000 1.182 143 Y CB -1.319 37.055 38.460 -0.143 0.000 0.983 143 Y HN 0.201 nan 8.280 nan 0.000 0.524 144 S N -0.308 115.448 115.700 0.095 0.000 2.383 144 S HA -0.182 4.303 4.470 0.025 0.000 0.229 144 S C 2.057 176.680 174.600 0.038 0.000 1.030 144 S CA 1.540 59.769 58.200 0.048 0.000 1.002 144 S CB -0.576 62.648 63.200 0.039 0.000 0.829 144 S HN 0.625 nan 8.310 nan 0.000 0.467 145 S N 0.447 116.167 115.700 0.033 0.000 2.650 145 S HA 0.312 4.797 4.470 0.025 0.000 0.219 145 S C 1.226 175.842 174.600 0.026 0.000 0.960 145 S CA 0.577 58.792 58.200 0.025 0.000 0.925 145 S CB -0.309 62.900 63.200 0.014 0.000 0.775 145 S HN 0.780 nan 8.310 nan 0.000 0.525 146 G N 1.145 109.965 108.800 0.034 0.000 2.225 146 G HA2 -0.245 3.730 3.960 0.025 0.000 0.264 146 G HA3 -0.245 3.730 3.960 0.025 0.000 0.264 146 G C -0.111 174.804 174.900 0.025 0.000 1.060 146 G CA 0.043 45.157 45.100 0.022 0.000 0.833 146 G HN 0.684 nan 8.290 nan 0.000 0.498 147 R N -1.620 118.909 120.500 0.049 0.000 2.808 147 R HA 0.735 5.090 4.340 0.025 0.000 0.272 147 R C 1.089 177.433 176.300 0.074 0.000 0.995 147 R CA -0.312 55.810 56.100 0.036 0.000 0.917 147 R CB 1.273 31.582 30.300 0.015 0.000 1.217 147 R HN 0.311 nan 8.270 nan 0.000 0.471 148 T N -3.621 110.949 114.554 0.027 0.000 2.975 148 T HA 0.161 4.526 4.350 0.025 0.000 0.257 148 T C 0.371 175.032 174.700 -0.065 0.000 1.003 148 T CA 0.137 62.250 62.100 0.021 0.000 0.932 148 T CB 0.519 69.372 68.868 -0.025 0.000 1.087 148 T HN 0.393 nan 8.240 nan 0.000 0.512 149 T N 0.973 115.493 114.554 -0.056 0.000 2.881 149 T HA 0.734 5.099 4.350 0.025 0.000 0.290 149 T C -0.281 174.418 174.700 -0.002 0.000 1.000 149 T CA -0.256 61.817 62.100 -0.044 0.000 0.978 149 T CB 1.639 70.472 68.868 -0.058 0.000 0.997 149 T HN 0.712 nan 8.240 nan 0.000 0.443 150 G N 1.393 110.196 108.800 0.005 0.000 2.322 150 G HA2 0.491 4.467 3.960 0.025 0.000 0.295 150 G HA3 0.491 4.467 3.960 0.025 0.000 0.295 150 G C -2.169 172.721 174.900 -0.018 0.000 1.369 150 G CA -0.765 44.336 45.100 0.001 0.000 0.821 150 G HN 0.838 nan 8.290 nan 0.000 0.536 151 I N 0.888 121.444 120.570 -0.024 0.000 2.410 151 I HA 0.609 4.794 4.170 0.025 0.000 0.286 151 I C -0.684 175.412 176.117 -0.035 0.000 1.009 151 I CA -0.983 60.291 61.300 -0.042 0.000 1.111 151 I CB 1.538 39.502 38.000 -0.061 0.000 1.262 151 I HN 0.310 nan 8.210 nan 0.000 0.443 152 V N 7.987 127.874 119.914 -0.046 0.000 2.407 152 V HA 0.264 4.400 4.120 0.025 0.000 0.278 152 V C -0.186 175.895 176.094 -0.023 0.000 1.037 152 V CA -0.616 61.662 62.300 -0.037 0.000 0.900 152 V CB 1.415 33.203 31.823 -0.057 0.000 0.983 152 V HN 0.530 nan 8.190 nan 0.000 0.459 153 L N 4.945 126.160 121.223 -0.013 0.000 2.264 153 L HA 0.552 4.907 4.340 0.025 0.000 0.287 153 L C -0.357 176.510 176.870 -0.006 0.000 1.039 153 L CA 0.196 55.029 54.840 -0.012 0.000 0.829 153 L CB 0.913 42.962 42.059 -0.017 0.000 1.211 153 L HN 0.638 nan 8.230 nan 0.000 0.427 154 D N 3.113 123.520 120.400 0.011 0.000 2.454 154 D HA 0.210 4.865 4.640 0.025 0.000 0.225 154 D C -1.076 175.229 176.300 0.008 0.000 1.081 154 D CA 0.097 54.107 54.000 0.017 0.000 0.864 154 D CB 1.216 42.041 40.800 0.041 0.000 1.040 154 D HN 0.446 nan 8.370 nan 0.000 0.517 155 S N 2.481 118.174 115.700 -0.011 0.000 2.448 155 S HA 0.685 5.170 4.470 0.025 0.000 0.320 155 S C 0.385 174.974 174.600 -0.019 0.000 1.071 155 S CA -0.513 57.673 58.200 -0.024 0.000 1.113 155 S CB 0.746 63.932 63.200 -0.024 0.000 0.972 155 S HN 0.537 nan 8.310 nan 0.000 0.465 156 G N 3.014 111.804 108.800 -0.016 0.000 3.271 156 G HA2 0.225 4.200 3.960 0.025 0.000 0.174 156 G HA3 0.225 4.200 3.960 0.025 0.000 0.174 156 G C 0.250 175.133 174.900 -0.029 0.000 1.385 156 G CA -0.041 45.047 45.100 -0.020 0.000 0.979 156 G HN 0.620 nan 8.290 nan 0.000 0.610 157 D N -1.640 118.738 120.400 -0.036 0.000 2.338 157 D HA 0.133 4.788 4.640 0.025 0.000 0.224 157 D C 2.286 178.550 176.300 -0.061 0.000 0.967 157 D CA 1.346 55.314 54.000 -0.053 0.000 0.896 157 D CB 0.010 40.769 40.800 -0.067 0.000 1.028 157 D HN 0.357 nan 8.370 nan 0.000 0.493 158 G N -0.325 108.442 108.800 -0.055 0.000 2.576 158 G HA2 0.244 4.219 3.960 0.025 0.000 0.210 158 G HA3 0.244 4.219 3.960 0.025 0.000 0.210 158 G C 0.196 175.154 174.900 0.096 0.000 1.143 158 G CA 0.351 45.415 45.100 -0.060 0.000 0.819 158 G HN 0.227 nan 8.290 nan 0.000 0.534 159 V N -0.401 119.539 119.914 0.043 0.000 3.114 159 V HA 0.712 4.847 4.120 0.025 0.000 0.308 159 V C -1.342 174.678 176.094 -0.123 0.000 1.168 159 V CA -0.529 61.751 62.300 -0.034 0.000 1.015 159 V CB 2.472 34.246 31.823 -0.082 0.000 1.050 159 V HN 0.046 nan 8.190 nan 0.000 0.433 160 T N 3.265 117.680 114.554 -0.233 0.000 2.809 160 T HA 0.632 4.997 4.350 0.025 0.000 0.284 160 T C -1.193 173.336 174.700 -0.286 0.000 0.992 160 T CA -0.142 61.849 62.100 -0.181 0.000 0.957 160 T CB 0.636 69.421 68.868 -0.139 0.000 0.942 160 T HN 0.787 nan 8.240 nan 0.000 0.439 161 H N 0.329 119.375 119.070 -0.041 0.000 2.622 161 H HA 0.700 5.271 4.556 0.025 0.000 0.363 161 H C -0.780 174.516 175.328 -0.054 0.000 1.151 161 H CA -0.790 55.231 56.048 -0.045 0.000 1.184 161 H CB 1.637 31.378 29.762 -0.035 0.000 1.643 161 H HN 0.304 nan 8.280 nan 0.000 0.531 162 V N 3.649 123.617 119.914 0.090 0.000 2.378 162 V HA 0.285 4.420 4.120 0.025 0.000 0.288 162 V C -0.806 175.283 176.094 -0.008 0.000 1.016 162 V CA -0.660 61.647 62.300 0.011 0.000 0.840 162 V CB 1.523 33.333 31.823 -0.021 0.000 0.994 162 V HN 0.462 nan 8.190 nan 0.000 0.431 163 V N 7.599 127.493 119.914 -0.034 0.000 2.380 163 V HA 0.404 4.540 4.120 0.025 0.000 0.286 163 V C -2.473 173.575 176.094 -0.076 0.000 1.015 163 V CA -1.788 60.471 62.300 -0.068 0.000 0.834 163 V CB 1.966 33.739 31.823 -0.083 0.000 1.009 163 V HN 0.698 nan 8.190 nan 0.000 0.428 164 P HA 0.522 nan 4.420 nan 0.000 0.286 164 P C -0.799 176.478 177.300 -0.040 0.000 1.269 164 P CA -0.143 62.915 63.100 -0.070 0.000 0.787 164 P CB 1.222 32.862 31.700 -0.100 0.000 0.920 165 I N 3.613 124.176 120.570 -0.012 0.000 2.499 165 I HA 0.334 4.519 4.170 0.025 0.000 0.288 165 I C -0.909 175.264 176.117 0.093 0.000 1.048 165 I CA -0.939 60.364 61.300 0.005 0.000 1.062 165 I CB 1.954 39.897 38.000 -0.095 0.000 1.238 165 I HN 0.272 nan 8.210 nan 0.000 0.426 166 Y N 5.858 126.176 120.300 0.030 0.000 2.331 166 Y HA 0.604 5.169 4.550 0.025 0.000 0.334 166 Y C 0.668 176.640 175.900 0.120 0.000 0.960 166 Y CA -0.675 57.462 58.100 0.062 0.000 1.130 166 Y CB 1.754 40.256 38.460 0.070 0.000 1.164 166 Y HN 0.767 nan 8.280 nan 0.000 0.458 167 A N 3.997 126.473 122.820 -0.574 0.000 2.783 167 A HA -0.019 4.317 4.320 0.025 0.000 0.292 167 A C 1.583 179.119 177.584 -0.081 0.000 1.495 167 A CA 1.699 53.513 52.037 -0.371 0.000 0.787 167 A CB -2.099 16.635 19.000 -0.443 0.000 1.017 167 A HN 2.400 nan 8.150 nan 0.000 0.516 168 G N -3.857 104.869 108.800 -0.123 0.000 2.194 168 G HA2 -0.132 3.843 3.960 0.025 0.000 0.236 168 G HA3 -0.132 3.843 3.960 0.025 0.000 0.236 168 G C -0.052 174.492 174.900 -0.593 0.000 0.987 168 G CA 0.306 45.244 45.100 -0.271 0.000 0.635 168 G HN 1.417 nan 8.290 nan 0.000 0.520 169 F N 2.349 122.259 119.950 -0.068 0.000 2.493 169 F HA 0.629 5.171 4.527 0.025 0.000 0.329 169 F C 0.948 176.706 175.800 -0.069 0.000 1.126 169 F CA -0.387 57.551 58.000 -0.104 0.000 0.937 169 F CB 1.967 40.925 39.000 -0.069 0.000 1.146 169 F HN 0.254 nan 8.300 nan 0.000 0.442 170 S N 3.381 119.092 115.700 0.019 0.000 2.584 170 S HA 0.480 4.965 4.470 0.025 0.000 0.270 170 S C -0.502 174.140 174.600 0.070 0.000 1.346 170 S CA -0.704 57.497 58.200 0.001 0.000 1.018 170 S CB 0.612 63.775 63.200 -0.063 0.000 0.899 170 S HN 0.598 nan 8.310 nan 0.000 0.542 171 L N 2.443 123.678 121.223 0.020 0.000 2.335 171 L HA 0.324 4.679 4.340 0.025 0.000 0.268 171 L C -1.685 175.127 176.870 -0.097 0.000 1.037 171 L CA -2.130 52.719 54.840 0.015 0.000 0.895 171 L CB 1.156 43.182 42.059 -0.055 0.000 1.266 171 L HN 0.525 nan 8.230 nan 0.000 0.439 172 P HA -0.230 nan 4.420 nan 0.000 0.216 172 P C 1.431 178.714 177.300 -0.028 0.000 1.150 172 P CA 1.511 64.616 63.100 0.008 0.000 0.843 172 P CB -0.181 31.569 31.700 0.084 0.000 0.787 173 H N -0.448 118.631 119.070 0.014 0.000 2.489 173 H HA 0.132 4.704 4.556 0.026 0.000 0.293 173 H C 1.263 176.585 175.328 -0.010 0.000 1.066 173 H CA 1.485 57.534 56.048 0.002 0.000 1.305 173 H CB -0.680 29.082 29.762 -0.001 0.000 1.386 173 H HN 0.102 nan 8.280 nan 0.000 0.551 174 A N 1.204 123.616 122.820 -0.680 0.000 2.348 174 A HA 0.292 4.627 4.320 0.025 0.000 0.224 174 A C 1.050 178.507 177.584 -0.210 0.000 1.227 174 A CA -0.523 51.257 52.037 -0.430 0.000 0.885 174 A CB -0.091 18.599 19.000 -0.517 0.000 0.933 174 A HN 0.232 nan 8.150 nan 0.000 0.506 175 I N 1.246 121.723 120.570 -0.156 0.000 2.556 175 I HA 0.149 4.334 4.170 0.025 0.000 0.284 175 I C -0.396 175.705 176.117 -0.027 0.000 1.114 175 I CA 0.523 61.776 61.300 -0.079 0.000 1.418 175 I CB 0.764 38.721 38.000 -0.071 0.000 1.394 175 I HN 0.157 nan 8.210 nan 0.000 0.552 176 L N 6.805 128.032 121.223 0.006 0.000 2.370 176 L HA 0.601 4.956 4.340 0.025 0.000 0.266 176 L C -0.250 176.660 176.870 0.067 0.000 1.002 176 L CA -0.782 54.069 54.840 0.018 0.000 0.818 176 L CB 2.175 44.222 42.059 -0.020 0.000 1.325 176 L HN 0.557 nan 8.230 nan 0.000 0.418 177 R N 2.416 122.931 120.500 0.025 0.000 2.637 177 R HA 0.712 5.067 4.340 0.025 0.000 0.291 177 R C -1.454 174.758 176.300 -0.147 0.000 0.963 177 R CA -0.583 55.465 56.100 -0.088 0.000 0.901 177 R CB 1.615 31.866 30.300 -0.082 0.000 1.160 177 R HN 0.578 nan 8.270 nan 0.000 0.457 178 I N 3.415 123.861 120.570 -0.208 0.000 2.382 178 I HA 0.171 4.356 4.170 0.025 0.000 0.286 178 I C -0.351 175.648 176.117 -0.197 0.000 1.002 178 I CA -0.545 60.653 61.300 -0.170 0.000 1.135 178 I CB 2.022 39.931 38.000 -0.151 0.000 1.288 178 I HN 0.481 nan 8.210 nan 0.000 0.448 179 D N 7.484 127.773 120.400 -0.185 0.000 2.801 179 D HA 0.237 4.892 4.640 0.025 0.000 0.232 179 D C -0.709 175.520 176.300 -0.119 0.000 1.128 179 D CA 0.225 54.105 54.000 -0.200 0.000 1.003 179 D CB 0.642 41.286 40.800 -0.259 0.000 1.110 179 D HN 0.115 nan 8.370 nan 0.000 0.477 180 L N 0.437 121.598 121.223 -0.103 0.000 2.505 180 L HA 0.627 4.982 4.340 0.025 0.000 0.266 180 L C -1.553 175.278 176.870 -0.065 0.000 0.954 180 L CA -0.460 54.333 54.840 -0.079 0.000 0.852 180 L CB 1.824 43.818 42.059 -0.109 0.000 1.282 180 L HN 0.062 nan 8.230 nan 0.000 0.403 181 A N 2.936 125.737 122.820 -0.033 0.000 2.733 181 A HA 0.720 5.055 4.320 0.025 0.000 0.299 181 A C 0.849 178.435 177.584 0.003 0.000 1.252 181 A CA -0.044 51.981 52.037 -0.021 0.000 0.677 181 A CB -0.002 18.986 19.000 -0.020 0.000 1.361 181 A HN 1.070 nan 8.150 nan 0.000 0.528 182 G N -0.316 108.488 108.800 0.007 0.000 2.469 182 G HA2 -0.240 3.736 3.960 0.025 0.000 0.220 182 G HA3 -0.240 3.736 3.960 0.025 0.000 0.220 182 G C 1.477 176.378 174.900 0.002 0.000 1.136 182 G CA 1.505 46.617 45.100 0.021 0.000 0.759 182 G HN 0.822 nan 8.290 nan 0.000 0.562 183 R N 0.663 121.142 120.500 -0.035 0.000 2.091 183 R HA -0.099 4.256 4.340 0.025 0.000 0.238 183 R C 2.017 178.301 176.300 -0.027 0.000 1.136 183 R CA 1.895 57.961 56.100 -0.058 0.000 0.959 183 R CB -0.451 29.783 30.300 -0.109 0.000 0.856 183 R HN 0.350 nan 8.270 nan 0.000 0.437 184 D N 0.646 121.037 120.400 -0.014 0.000 2.178 184 D HA -0.165 4.491 4.640 0.025 0.000 0.201 184 D C 2.025 178.353 176.300 0.047 0.000 0.980 184 D CA 1.168 55.169 54.000 0.001 0.000 0.842 184 D CB 0.001 40.788 40.800 -0.022 0.000 0.948 184 D HN 0.352 nan 8.370 nan 0.000 0.472 185 L N 0.835 122.095 121.223 0.062 0.000 2.093 185 L HA -0.109 4.246 4.340 0.025 0.000 0.208 185 L C 2.633 179.563 176.870 0.100 0.000 1.085 185 L CA 0.967 55.878 54.840 0.118 0.000 0.755 185 L CB -0.714 41.436 42.059 0.153 0.000 0.904 185 L HN -0.002 nan 8.230 nan 0.000 0.435 186 T N -0.671 113.913 114.554 0.049 0.000 2.708 186 T HA -0.166 4.199 4.350 0.025 0.000 0.266 186 T C 1.437 176.134 174.700 -0.006 0.000 1.037 186 T CA 1.537 63.636 62.100 -0.003 0.000 1.146 186 T CB -0.214 68.638 68.868 -0.027 0.000 0.865 186 T HN 0.292 nan 8.240 nan 0.000 0.435 187 D N 0.068 120.481 120.400 0.021 0.000 2.149 187 D HA -0.083 4.572 4.640 0.025 0.000 0.198 187 D C 1.679 178.031 176.300 0.087 0.000 0.990 187 D CA 0.877 54.899 54.000 0.037 0.000 0.839 187 D CB -0.388 40.433 40.800 0.034 0.000 0.948 187 D HN 0.371 nan 8.370 nan 0.000 0.460 188 Y N 1.011 121.290 120.300 -0.036 0.000 2.200 188 Y HA -0.089 4.474 4.550 0.023 0.000 0.290 188 Y C 2.039 177.913 175.900 -0.043 0.000 1.137 188 Y CA 0.678 58.755 58.100 -0.037 0.000 1.163 188 Y CB -0.535 37.898 38.460 -0.046 0.000 0.988 188 Y HN -0.061 nan 8.280 nan 0.000 0.518 189 L N 0.106 121.231 121.223 -0.163 0.000 2.141 189 L HA -0.153 4.202 4.340 0.025 0.000 0.209 189 L C 2.432 179.182 176.870 -0.201 0.000 1.094 189 L CA 1.932 56.615 54.840 -0.262 0.000 0.763 189 L CB -0.768 41.179 42.059 -0.187 0.000 0.908 189 L HN 0.399 nan 8.230 nan 0.000 0.437 190 M N -0.926 118.602 119.600 -0.120 0.000 2.159 190 M HA -0.235 4.260 4.480 0.025 0.000 0.263 190 M C 2.288 178.605 176.300 0.028 0.000 1.063 190 M CA 1.880 57.154 55.300 -0.043 0.000 1.110 190 M CB -0.161 32.435 32.600 -0.006 0.000 1.374 190 M HN 0.257 nan 8.290 nan 0.000 0.411 191 K N 0.780 121.172 120.400 -0.013 0.000 2.031 191 K HA -0.131 4.204 4.320 0.025 0.000 0.205 191 K C 1.840 178.416 176.600 -0.039 0.000 1.049 191 K CA 1.786 58.077 56.287 0.006 0.000 0.939 191 K CB -0.443 32.087 32.500 0.049 0.000 0.717 191 K HN 0.655 nan 8.250 nan 0.000 0.438 192 I N -1.412 119.055 120.570 -0.172 0.000 2.546 192 I HA -0.132 4.053 4.170 0.025 0.000 0.255 192 I C 1.881 177.962 176.117 -0.059 0.000 1.163 192 I CA 0.853 62.052 61.300 -0.168 0.000 1.457 192 I CB -0.199 37.589 38.000 -0.354 0.000 1.092 192 I HN 0.075 nan 8.210 nan 0.000 0.434 193 L N 0.579 121.788 121.223 -0.023 0.000 2.109 193 L HA -0.089 4.267 4.340 0.025 0.000 0.207 193 L C 2.748 179.770 176.870 0.253 0.000 1.086 193 L CA 1.060 55.966 54.840 0.110 0.000 0.760 193 L CB -0.318 41.802 42.059 0.102 0.000 0.910 193 L HN 0.257 nan 8.230 nan 0.000 0.437 194 S N -0.260 115.559 115.700 0.198 0.000 2.399 194 S HA -0.183 4.302 4.470 0.025 0.000 0.231 194 S C 1.569 176.223 174.600 0.090 0.000 1.022 194 S CA 1.189 59.484 58.200 0.159 0.000 0.983 194 S CB -0.128 63.141 63.200 0.116 0.000 0.803 194 S HN 0.450 nan 8.310 nan 0.000 0.480 195 E N 0.213 120.451 120.200 0.064 0.000 2.502 195 E HA 0.044 4.409 4.350 0.025 0.000 0.194 195 E C 1.825 178.446 176.600 0.036 0.000 1.062 195 E CA 0.035 56.455 56.400 0.033 0.000 0.867 195 E CB 0.088 29.798 29.700 0.016 0.000 0.888 195 E HN 0.269 nan 8.360 nan 0.000 0.510 196 R N -0.108 120.449 120.500 0.095 0.000 2.300 196 R HA 0.018 4.373 4.340 0.025 0.000 0.199 196 R C 0.812 177.099 176.300 -0.021 0.000 0.920 196 R CA 0.818 56.985 56.100 0.112 0.000 1.046 196 R CB 0.345 30.811 30.300 0.277 0.000 0.984 196 R HN 0.225 nan 8.270 nan 0.000 0.493 197 G N -0.946 107.811 108.800 -0.071 0.000 2.175 197 G HA2 -0.219 3.756 3.960 0.025 0.000 0.182 197 G HA3 -0.219 3.756 3.960 0.025 0.000 0.182 197 G C -0.541 174.110 174.900 -0.416 0.000 1.003 197 G CA -0.333 44.607 45.100 -0.266 0.000 0.666 197 G HN 0.225 nan 8.290 nan 0.000 0.506 198 Y N 0.439 120.705 120.300 -0.058 0.000 2.568 198 Y HA 0.785 5.349 4.550 0.024 0.000 0.327 198 Y C 0.691 176.420 175.900 -0.286 0.000 1.163 198 Y CA -0.761 57.234 58.100 -0.173 0.000 1.219 198 Y CB 2.066 40.454 38.460 -0.119 0.000 1.308 198 Y HN 0.059 nan 8.280 nan 0.000 0.503 199 S N 1.359 116.816 115.700 -0.405 0.000 2.552 199 S HA 0.705 5.190 4.470 0.025 0.000 0.314 199 S C -1.809 172.386 174.600 -0.676 0.000 1.099 199 S CA -0.557 57.408 58.200 -0.391 0.000 1.070 199 S CB -0.124 62.947 63.200 -0.214 0.000 0.998 199 S HN 0.424 nan 8.310 nan 0.000 0.474 200 F N 2.248 122.225 119.950 0.046 0.000 2.730 200 F HA 0.355 4.894 4.527 0.020 0.000 0.335 200 F C 0.848 176.660 175.800 0.019 0.000 1.212 200 F CA -0.689 57.328 58.000 0.029 0.000 1.016 200 F CB 1.836 40.844 39.000 0.013 0.000 1.290 200 F HN 0.552 nan 8.300 nan 0.000 0.495 201 S N -1.357 114.442 115.700 0.166 0.000 2.546 201 S HA 0.106 4.592 4.470 0.025 0.000 0.282 201 S C 0.516 175.164 174.600 0.080 0.000 1.074 201 S CA 0.325 58.586 58.200 0.102 0.000 1.254 201 S CB 0.056 63.294 63.200 0.062 0.000 1.103 201 S HN 0.558 nan 8.310 nan 0.000 0.589 202 T N 0.277 114.882 114.554 0.085 0.000 2.788 202 T HA 0.429 4.794 4.350 0.025 0.000 0.280 202 T C 1.177 175.920 174.700 0.071 0.000 0.984 202 T CA 0.420 62.559 62.100 0.066 0.000 0.972 202 T CB 0.517 69.420 68.868 0.059 0.000 1.039 202 T HN 0.011 nan 8.240 nan 0.000 0.530 203 T N 0.860 115.447 114.554 0.055 0.000 2.821 203 T HA 0.040 4.405 4.350 0.025 0.000 0.267 203 T C 2.297 177.030 174.700 0.054 0.000 1.046 203 T CA 1.225 63.355 62.100 0.051 0.000 1.139 203 T CB -0.749 68.147 68.868 0.047 0.000 0.871 203 T HN 0.776 nan 8.240 nan 0.000 0.454 204 A N 1.296 124.153 122.820 0.062 0.000 1.968 204 A HA -0.025 4.311 4.320 0.025 0.000 0.217 204 A C 2.172 179.815 177.584 0.098 0.000 1.169 204 A CA 1.202 53.280 52.037 0.068 0.000 0.638 204 A CB -0.342 18.697 19.000 0.065 0.000 0.812 204 A HN 0.508 nan 8.150 nan 0.000 0.446 205 E N -0.700 119.581 120.200 0.135 0.000 2.072 205 E HA -0.161 4.204 4.350 0.025 0.000 0.190 205 E C 2.271 178.947 176.600 0.128 0.000 0.982 205 E CA 1.026 57.574 56.400 0.247 0.000 0.803 205 E CB -0.142 29.748 29.700 0.317 0.000 0.755 205 E HN 0.594 nan 8.360 nan 0.000 0.453 206 R N 0.976 121.521 120.500 0.074 0.000 2.120 206 R HA -0.162 4.193 4.340 0.025 0.000 0.234 206 R C 1.809 178.081 176.300 -0.046 0.000 1.123 206 R CA 1.197 57.295 56.100 -0.004 0.000 0.975 206 R CB 0.130 30.439 30.300 0.015 0.000 0.866 206 R HN 0.020 nan 8.270 nan 0.000 0.446 207 E N 0.539 120.735 120.200 -0.007 0.000 2.204 207 E HA -0.137 4.228 4.350 0.025 0.000 0.194 207 E C 1.938 178.519 176.600 -0.032 0.000 0.989 207 E CA 0.883 57.277 56.400 -0.009 0.000 0.824 207 E CB -0.064 29.650 29.700 0.023 0.000 0.756 207 E HN 0.479 nan 8.360 nan 0.000 0.477 208 I N 0.167 120.716 120.570 -0.036 0.000 2.202 208 I HA -0.227 3.958 4.170 0.025 0.000 0.242 208 I C 2.282 178.223 176.117 -0.293 0.000 1.091 208 I CA 0.649 61.914 61.300 -0.057 0.000 1.368 208 I CB -0.159 37.865 38.000 0.040 0.000 1.058 208 I HN -0.072 nan 8.210 nan 0.000 0.410 209 V N 0.913 120.565 119.914 -0.437 0.000 2.392 209 V HA -0.301 3.834 4.120 0.025 0.000 0.249 209 V C 2.588 178.505 176.094 -0.295 0.000 1.059 209 V CA 2.020 64.011 62.300 -0.515 0.000 1.051 209 V CB -0.864 30.667 31.823 -0.487 0.000 0.658 209 V HN 0.434 nan 8.190 nan 0.000 0.455 210 R N 0.199 120.589 120.500 -0.183 0.000 2.096 210 R HA -0.218 4.137 4.340 0.025 0.000 0.235 210 R C 2.061 178.293 176.300 -0.112 0.000 1.127 210 R CA 2.143 58.176 56.100 -0.112 0.000 0.968 210 R CB -0.374 29.884 30.300 -0.069 0.000 0.861 210 R HN 0.573 nan 8.270 nan 0.000 0.440 211 D N -0.007 120.322 120.400 -0.119 0.000 2.144 211 D HA -0.095 4.561 4.640 0.025 0.000 0.200 211 D C 1.827 178.029 176.300 -0.163 0.000 0.978 211 D CA 1.126 55.081 54.000 -0.076 0.000 0.833 211 D CB 0.073 40.894 40.800 0.035 0.000 0.961 211 D HN 0.305 nan 8.370 nan 0.000 0.470 212 I N 0.189 120.530 120.570 -0.381 0.000 2.252 212 I HA -0.206 3.979 4.170 0.025 0.000 0.245 212 I C 2.430 178.424 176.117 -0.206 0.000 1.102 212 I CA 0.863 61.865 61.300 -0.498 0.000 1.385 212 I CB -0.252 37.323 38.000 -0.709 0.000 1.064 212 I HN 0.039 nan 8.210 nan 0.000 0.414 213 K N 1.541 121.856 120.400 -0.141 0.000 2.002 213 K HA -0.215 4.120 4.320 0.025 0.000 0.209 213 K C 1.781 178.418 176.600 0.062 0.000 1.048 213 K CA 1.792 58.091 56.287 0.019 0.000 0.930 213 K CB -0.073 32.451 32.500 0.040 0.000 0.714 213 K HN 0.347 nan 8.250 nan 0.000 0.438 214 E N -0.149 120.027 120.200 -0.040 0.000 2.418 214 E HA -0.108 4.258 4.350 0.025 0.000 0.197 214 E C 1.528 178.106 176.600 -0.037 0.000 1.026 214 E CA 0.732 57.079 56.400 -0.089 0.000 0.862 214 E CB 0.262 29.901 29.700 -0.101 0.000 0.799 214 E HN 0.327 nan 8.360 nan 0.000 0.518 215 K N -0.348 120.053 120.400 0.002 0.000 2.387 215 K HA 0.203 4.539 4.320 0.025 0.000 0.197 215 K C 1.675 178.317 176.600 0.070 0.000 1.127 215 K CA 0.111 56.421 56.287 0.037 0.000 0.950 215 K CB 0.709 33.248 32.500 0.066 0.000 1.017 215 K HN 0.014 nan 8.250 nan 0.000 0.519 216 L N 0.264 121.530 121.223 0.071 0.000 2.642 216 L HA 0.209 4.564 4.340 0.025 0.000 0.233 216 L C 0.747 177.747 176.870 0.217 0.000 1.077 216 L CA -0.258 54.648 54.840 0.110 0.000 0.879 216 L CB 0.544 42.634 42.059 0.053 0.000 1.151 216 L HN 0.073 nan 8.230 nan 0.000 0.495 217 C N 0.838 120.280 119.300 0.237 0.000 2.656 217 C HA 0.302 4.777 4.460 0.025 0.000 0.391 217 C C 0.042 175.339 174.990 0.511 0.000 1.300 217 C CA -0.177 59.033 59.018 0.319 0.000 2.302 217 C CB -0.292 27.637 27.740 0.316 0.000 2.655 217 C HN 0.407 nan 8.230 nan 0.000 0.656 218 Y N -1.529 118.891 120.300 0.200 0.000 2.677 218 Y HA 0.634 5.199 4.550 0.025 0.000 0.334 218 Y C -1.269 174.707 175.900 0.127 0.000 1.196 218 Y CA -1.400 56.826 58.100 0.210 0.000 1.059 218 Y CB 0.203 38.765 38.460 0.169 0.000 1.315 218 Y HN 0.285 nan 8.280 nan 0.000 0.455 219 V N 2.804 122.809 119.914 0.151 0.000 2.407 219 V HA 0.734 4.869 4.120 0.025 0.000 0.278 219 V C 0.453 176.562 176.094 0.025 0.000 1.037 219 V CA -0.240 62.064 62.300 0.005 0.000 0.900 219 V CB 0.797 32.686 31.823 0.109 0.000 0.983 219 V HN 1.056 nan 8.190 nan 0.000 0.459 220 A N 4.373 127.135 122.820 -0.097 0.000 2.401 220 A HA 0.416 4.751 4.320 0.025 0.000 0.259 220 A C 0.881 178.415 177.584 -0.083 0.000 1.103 220 A CA -0.287 51.698 52.037 -0.087 0.000 0.789 220 A CB 0.366 19.206 19.000 -0.266 0.000 1.035 220 A HN 0.830 nan 8.150 nan 0.000 0.491 221 L N 1.003 122.196 121.223 -0.050 0.000 2.056 221 L HA 0.016 4.371 4.340 0.025 0.000 0.207 221 L C 0.459 177.276 176.870 -0.090 0.000 1.078 221 L CA 2.337 57.135 54.840 -0.070 0.000 0.749 221 L CB -0.263 41.773 42.059 -0.038 0.000 0.901 221 L HN 0.784 nan 8.230 nan 0.000 0.433 222 D N -1.708 118.644 120.400 -0.080 0.000 2.421 222 D HA 0.054 4.709 4.640 0.025 0.000 0.254 222 D C 0.826 177.094 176.300 -0.052 0.000 1.238 222 D CA -0.545 53.423 54.000 -0.053 0.000 0.919 222 D CB 0.346 41.112 40.800 -0.057 0.000 1.152 222 D HN 0.028 nan 8.370 nan 0.000 0.552 223 F N 3.304 123.163 119.950 -0.151 0.000 2.032 223 F HA -0.250 4.292 4.527 0.025 0.000 0.297 223 F C 1.765 177.501 175.800 -0.107 0.000 1.125 223 F CA 2.054 59.976 58.000 -0.129 0.000 1.202 223 F CB -0.150 38.849 39.000 -0.002 0.000 0.958 223 F HN 0.428 nan 8.300 nan 0.000 0.491 224 E N -0.018 120.129 120.200 -0.089 0.000 2.048 224 E HA -0.331 4.034 4.350 0.025 0.000 0.202 224 E C 2.275 178.759 176.600 -0.192 0.000 1.021 224 E CA 2.152 58.458 56.400 -0.157 0.000 0.825 224 E CB -0.681 29.001 29.700 -0.029 0.000 0.756 224 E HN 0.650 nan 8.360 nan 0.000 0.454 225 Q N 0.328 120.042 119.800 -0.144 0.000 2.226 225 Q HA -0.254 4.101 4.340 0.025 0.000 0.204 225 Q C 1.878 177.760 176.000 -0.198 0.000 0.975 225 Q CA 1.659 57.381 55.803 -0.135 0.000 0.866 225 Q CB -0.012 28.668 28.738 -0.096 0.000 0.915 225 Q HN 0.169 nan 8.270 nan 0.000 0.440 226 E N 0.166 120.168 120.200 -0.330 0.000 2.072 226 E HA -0.133 4.232 4.350 0.025 0.000 0.191 226 E C 2.017 178.345 176.600 -0.454 0.000 0.985 226 E CA 1.245 57.340 56.400 -0.508 0.000 0.801 226 E CB -0.071 29.069 29.700 -0.934 0.000 0.750 226 E HN 0.300 nan 8.360 nan 0.000 0.452 227 M N 0.113 119.475 119.600 -0.398 0.000 2.163 227 M HA -0.255 4.240 4.480 0.025 0.000 0.258 227 M C 2.242 178.548 176.300 0.009 0.000 1.071 227 M CA 1.949 57.243 55.300 -0.010 0.000 1.093 227 M CB -1.138 31.338 32.600 -0.206 0.000 1.285 227 M HN 0.172 nan 8.290 nan 0.000 0.420 228 Q N -1.170 118.593 119.800 -0.062 0.000 2.291 228 Q HA -0.071 4.284 4.340 0.025 0.000 0.205 228 Q C 1.774 177.764 176.000 -0.018 0.000 0.970 228 Q CA 1.473 57.256 55.803 -0.032 0.000 0.876 228 Q CB -0.381 28.331 28.738 -0.044 0.000 0.935 228 Q HN 0.476 nan 8.270 nan 0.000 0.455 229 T N -0.245 114.288 114.554 -0.034 0.000 3.072 229 T HA 0.012 4.377 4.350 0.025 0.000 0.266 229 T C 1.416 176.131 174.700 0.026 0.000 1.127 229 T CA 0.968 63.056 62.100 -0.019 0.000 1.107 229 T CB 0.000 68.839 68.868 -0.049 0.000 0.910 229 T HN 0.382 nan 8.240 nan 0.000 0.513 230 A N 0.031 122.890 122.820 0.064 0.000 2.197 230 A HA 0.687 5.022 4.320 0.025 0.000 0.210 230 A C 2.301 179.922 177.584 0.062 0.000 1.180 230 A CA 0.728 52.826 52.037 0.103 0.000 0.846 230 A CB -0.245 18.876 19.000 0.202 0.000 0.884 230 A HN 0.414 nan 8.150 nan 0.000 0.487 231 A N 0.682 123.526 122.820 0.039 0.000 1.874 231 A HA -0.095 4.240 4.320 0.025 0.000 0.214 231 A C 2.024 179.618 177.584 0.016 0.000 1.189 231 A CA 1.449 53.499 52.037 0.022 0.000 0.615 231 A CB -0.477 18.529 19.000 0.008 0.000 0.830 231 A HN 0.604 nan 8.150 nan 0.000 0.443 232 Q N -1.220 118.587 119.800 0.011 0.000 2.424 232 Q HA 0.311 4.666 4.340 0.025 0.000 0.204 232 Q C 0.675 176.682 176.000 0.011 0.000 0.933 232 Q CA 0.741 56.548 55.803 0.008 0.000 0.929 232 Q CB 0.149 28.887 28.738 0.000 0.000 1.037 232 Q HN 0.365 nan 8.270 nan 0.000 0.511 233 S N -0.884 114.828 115.700 0.019 0.000 2.661 233 S HA 0.496 4.982 4.470 0.025 0.000 0.285 233 S C -0.664 173.955 174.600 0.032 0.000 1.138 233 S CA -0.812 57.400 58.200 0.021 0.000 0.855 233 S CB 1.889 65.098 63.200 0.015 0.000 1.136 233 S HN 0.048 nan 8.310 nan 0.000 0.484 234 S N 1.285 117.003 115.700 0.030 0.000 2.624 234 S HA 0.150 4.635 4.470 0.025 0.000 0.246 234 S C 1.181 175.802 174.600 0.036 0.000 1.072 234 S CA -0.081 58.142 58.200 0.038 0.000 1.045 234 S CB 0.455 63.675 63.200 0.033 0.000 0.851 234 S HN 0.625 nan 8.310 nan 0.000 0.480 235 S N 1.581 117.300 115.700 0.032 0.000 2.428 235 S HA 0.063 4.548 4.470 0.025 0.000 0.230 235 S C 1.444 176.060 174.600 0.026 0.000 1.014 235 S CA 0.694 58.906 58.200 0.021 0.000 0.957 235 S CB -0.096 63.110 63.200 0.011 0.000 0.784 235 S HN 0.460 nan 8.310 nan 0.000 0.499 236 I N 1.296 121.902 120.570 0.060 0.000 3.783 236 I HA 0.266 4.452 4.170 0.025 0.000 0.310 236 I C 0.418 176.599 176.117 0.107 0.000 1.274 236 I CA 0.280 61.638 61.300 0.096 0.000 1.294 236 I CB -0.869 37.253 38.000 0.203 0.000 1.051 236 I HN 0.345 nan 8.210 nan 0.000 0.435 237 E N 2.271 122.520 120.200 0.082 0.000 2.316 237 E HA 0.189 4.554 4.350 0.025 0.000 0.275 237 E C 0.038 176.675 176.600 0.060 0.000 1.029 237 E CA -0.009 56.436 56.400 0.075 0.000 0.871 237 E CB 1.183 30.922 29.700 0.065 0.000 1.022 237 E HN -0.007 nan 8.360 nan 0.000 0.418 238 K N 1.251 121.690 120.400 0.066 0.000 2.340 238 K HA 0.458 4.793 4.320 0.025 0.000 0.244 238 K C -0.713 175.931 176.600 0.073 0.000 0.973 238 K CA -0.774 55.550 56.287 0.063 0.000 0.828 238 K CB 2.251 34.792 32.500 0.069 0.000 1.226 238 K HN 0.314 nan 8.250 nan 0.000 0.437 239 S N 0.860 116.605 115.700 0.075 0.000 2.509 239 S HA 0.387 4.873 4.470 0.025 0.000 0.297 239 S C -1.281 173.398 174.600 0.132 0.000 1.118 239 S CA -0.559 57.692 58.200 0.084 0.000 1.074 239 S CB 0.587 63.819 63.200 0.053 0.000 1.038 239 S HN 0.463 nan 8.310 nan 0.000 0.498 240 Y N 2.266 122.559 120.300 -0.012 0.000 2.331 240 Y HA 0.366 4.931 4.550 0.024 0.000 0.334 240 Y C -0.232 175.667 175.900 -0.001 0.000 0.960 240 Y CA -0.830 57.261 58.100 -0.015 0.000 1.130 240 Y CB 0.938 39.375 38.460 -0.039 0.000 1.164 240 Y HN 0.695 nan 8.280 nan 0.000 0.458 241 E N 7.082 126.976 120.200 -0.510 0.000 2.105 241 E HA 0.276 4.641 4.350 0.025 0.000 0.285 241 E C -0.836 175.446 176.600 -0.530 0.000 1.055 241 E CA -0.332 55.845 56.400 -0.372 0.000 0.843 241 E CB 0.517 30.066 29.700 -0.251 0.000 1.067 241 E HN 0.790 nan 8.360 nan 0.000 0.398 242 L N 5.814 126.915 121.223 -0.203 0.000 2.474 242 L HA 0.104 4.459 4.340 0.025 0.000 0.259 242 L C -1.262 175.576 176.870 -0.052 0.000 1.232 242 L CA -1.463 53.352 54.840 -0.042 0.000 0.821 242 L CB 0.197 42.325 42.059 0.116 0.000 1.108 242 L HN 0.607 nan 8.230 nan 0.000 0.495 243 P HA -0.145 nan 4.420 nan 0.000 0.218 243 P C 0.497 177.803 177.300 0.010 0.000 1.149 243 P CA 0.981 64.088 63.100 0.012 0.000 0.817 243 P CB -0.122 31.607 31.700 0.049 0.000 0.785 244 D N -1.383 119.033 120.400 0.026 0.000 2.324 244 D HA 0.083 4.739 4.640 0.025 0.000 0.235 244 D C 1.488 177.793 176.300 0.008 0.000 1.095 244 D CA 0.526 54.538 54.000 0.020 0.000 0.871 244 D CB -0.816 40.002 40.800 0.030 0.000 0.906 244 D HN 0.256 nan 8.370 nan 0.000 0.522 245 G N 0.072 108.868 108.800 -0.008 0.000 2.417 245 G HA2 -0.381 3.594 3.960 0.025 0.000 0.233 245 G HA3 -0.381 3.594 3.960 0.025 0.000 0.233 245 G C 0.242 175.137 174.900 -0.008 0.000 1.103 245 G CA 0.197 45.288 45.100 -0.014 0.000 0.647 245 G HN 0.668 nan 8.290 nan 0.000 0.512 246 Q N 1.039 120.847 119.800 0.013 0.000 2.304 246 Q HA 0.379 4.734 4.340 0.025 0.000 0.301 246 Q C -0.138 175.881 176.000 0.032 0.000 1.063 246 Q CA 0.325 56.148 55.803 0.033 0.000 0.947 246 Q CB 0.546 29.318 28.738 0.057 0.000 1.201 246 Q HN 0.388 nan 8.270 nan 0.000 0.389 247 V N 6.285 126.223 119.914 0.041 0.000 2.547 247 V HA 0.523 4.659 4.120 0.025 0.000 0.299 247 V C 0.185 176.333 176.094 0.091 0.000 1.040 247 V CA -0.554 61.768 62.300 0.038 0.000 0.913 247 V CB 1.460 33.294 31.823 0.017 0.000 0.992 247 V HN 0.771 nan 8.190 nan 0.000 0.449 248 I N 0.547 121.176 120.570 0.099 0.000 3.206 248 I HA 0.775 4.960 4.170 0.025 0.000 0.313 248 I C -0.482 175.676 176.117 0.068 0.000 1.103 248 I CA -0.594 60.759 61.300 0.089 0.000 0.985 248 I CB 2.625 40.580 38.000 -0.076 0.000 1.240 248 I HN 0.408 nan 8.210 nan 0.000 0.464 249 T N 4.227 118.812 114.554 0.051 0.000 2.815 249 T HA 0.557 4.922 4.350 0.025 0.000 0.289 249 T C -0.315 174.390 174.700 0.009 0.000 1.000 249 T CA -0.289 61.845 62.100 0.056 0.000 0.958 249 T CB 0.910 69.832 68.868 0.090 0.000 0.944 249 T HN 0.265 nan 8.240 nan 0.000 0.442 250 I N 2.935 123.505 120.570 0.001 0.000 2.353 250 I HA 0.498 4.683 4.170 0.025 0.000 0.293 250 I C 1.032 177.162 176.117 0.021 0.000 0.992 250 I CA -0.229 61.053 61.300 -0.030 0.000 1.268 250 I CB 1.137 39.099 38.000 -0.063 0.000 1.387 250 I HN 0.767 nan 8.210 nan 0.000 0.478 251 G N 4.934 113.741 108.800 0.011 0.000 2.930 251 G HA2 -0.008 3.967 3.960 0.025 0.000 0.209 251 G HA3 -0.008 3.967 3.960 0.025 0.000 0.209 251 G C 0.803 175.713 174.900 0.017 0.000 2.018 251 G CA 0.056 45.181 45.100 0.042 0.000 0.751 251 G HN 0.577 nan 8.290 nan 0.000 0.770 252 N N 1.034 119.681 118.700 -0.087 0.000 2.512 252 N HA -0.000 4.755 4.740 0.025 0.000 0.183 252 N C 1.391 176.466 175.510 -0.725 0.000 1.073 252 N CA 1.214 54.003 53.050 -0.435 0.000 0.911 252 N CB -0.213 38.018 38.487 -0.427 0.000 0.964 252 N HN 0.431 nan 8.380 nan 0.000 0.447 253 E N 0.607 120.589 120.200 -0.364 0.000 2.333 253 E HA -0.035 4.330 4.350 0.025 0.000 0.198 253 E C 1.777 178.194 176.600 -0.304 0.000 1.007 253 E CA 0.556 56.755 56.400 -0.334 0.000 0.845 253 E CB -0.110 29.456 29.700 -0.223 0.000 0.766 253 E HN 0.416 nan 8.360 nan 0.000 0.507 254 R N -0.237 120.138 120.500 -0.209 0.000 2.083 254 R HA -0.162 4.193 4.340 0.025 0.000 0.237 254 R C 1.905 178.085 176.300 -0.199 0.000 1.137 254 R CA 1.910 57.990 56.100 -0.034 0.000 0.951 254 R CB -0.335 30.148 30.300 0.306 0.000 0.851 254 R HN 0.408 nan 8.270 nan 0.000 0.434 255 F N -1.628 118.105 119.950 -0.362 0.000 2.731 255 F HA 0.336 4.879 4.527 0.027 0.000 0.298 255 F C 1.793 177.517 175.800 -0.126 0.000 1.106 255 F CA -0.396 57.295 58.000 -0.515 0.000 1.329 255 F CB -0.122 38.425 39.000 -0.755 0.000 1.100 255 F HN -0.294 nan 8.300 nan 0.000 0.592 256 R N 1.145 121.412 120.500 -0.388 0.000 2.090 256 R HA 0.041 4.396 4.340 0.025 0.000 0.228 256 R C 2.416 178.713 176.300 -0.005 0.000 1.110 256 R CA 1.121 57.177 56.100 -0.073 0.000 0.973 256 R CB -0.550 29.620 30.300 -0.216 0.000 0.869 256 R HN 0.458 nan 8.270 nan 0.000 0.440 257 A N 1.934 124.676 122.820 -0.129 0.000 1.858 257 A HA -0.073 4.262 4.320 0.025 0.000 0.216 257 A C -0.581 176.984 177.584 -0.031 0.000 1.190 257 A CA 1.011 53.030 52.037 -0.029 0.000 0.617 257 A CB -1.389 17.526 19.000 -0.143 0.000 0.827 257 A HN 0.187 nan 8.150 nan 0.000 0.443 258 P HA -0.070 nan 4.420 nan 0.000 0.226 258 P C 1.017 178.216 177.300 -0.168 0.000 1.153 258 P CA 1.329 64.129 63.100 -0.499 0.000 0.777 258 P CB 0.011 31.045 31.700 -1.110 0.000 0.794 259 E N 0.911 121.061 120.200 -0.083 0.000 2.265 259 E HA -0.149 4.216 4.350 0.025 0.000 0.196 259 E C 1.911 178.494 176.600 -0.029 0.000 0.996 259 E CA 1.168 57.536 56.400 -0.053 0.000 0.832 259 E CB -1.114 28.386 29.700 -0.335 0.000 0.756 259 E HN 0.112 nan 8.360 nan 0.000 0.491 260 A N 0.223 123.002 122.820 -0.067 0.000 2.076 260 A HA -0.135 4.200 4.320 0.025 0.000 0.220 260 A C 2.137 179.631 177.584 -0.151 0.000 1.160 260 A CA 1.132 53.084 52.037 -0.142 0.000 0.653 260 A CB -0.591 18.257 19.000 -0.254 0.000 0.801 260 A HN 0.370 nan 8.150 nan 0.000 0.455 261 L N -2.223 118.901 121.223 -0.165 0.000 2.083 261 L HA -0.154 4.201 4.340 0.025 0.000 0.209 261 L C 2.172 178.738 176.870 -0.506 0.000 1.083 261 L CA 1.236 55.882 54.840 -0.323 0.000 0.752 261 L CB -0.392 41.427 42.059 -0.399 0.000 0.899 261 L HN 0.449 nan 8.230 nan 0.000 0.433 262 F N -1.747 118.045 119.950 -0.264 0.000 2.569 262 F HA 0.007 4.549 4.527 0.026 0.000 0.295 262 F C 0.628 176.007 175.800 -0.702 0.000 1.115 262 F CA 0.372 58.108 58.000 -0.438 0.000 1.450 262 F CB 0.065 38.784 39.000 -0.469 0.000 1.107 262 F HN 0.062 nan 8.300 nan 0.000 0.563 263 H N -1.023 118.035 119.070 -0.020 0.000 2.488 263 H HA 0.226 4.797 4.556 0.025 0.000 0.237 263 H C -2.067 173.186 175.328 -0.125 0.000 1.395 263 H CA -1.696 54.307 56.048 -0.074 0.000 1.491 263 H CB 0.498 30.202 29.762 -0.097 0.000 1.567 263 H HN -0.180 nan 8.280 nan 0.000 0.508 264 P HA -0.213 nan 4.420 nan 0.000 0.224 264 P C 1.633 178.873 177.300 -0.099 0.000 1.142 264 P CA 1.337 64.371 63.100 -0.109 0.000 0.778 264 P CB 0.248 31.884 31.700 -0.106 0.000 0.764 265 S N -0.602 115.071 115.700 -0.046 0.000 2.419 265 S HA -0.163 4.322 4.470 0.025 0.000 0.235 265 S C 1.826 176.374 174.600 -0.086 0.000 1.019 265 S CA 1.484 59.655 58.200 -0.048 0.000 0.982 265 S CB -1.934 61.257 63.200 -0.016 0.000 0.789 265 S HN 0.214 nan 8.310 nan 0.000 0.490 266 V N -0.961 118.877 119.914 -0.126 0.000 3.383 266 V HA 0.268 4.403 4.120 0.025 0.000 0.272 266 V C 1.217 177.134 176.094 -0.296 0.000 1.181 266 V CA 1.004 63.190 62.300 -0.190 0.000 1.171 266 V CB -1.089 30.587 31.823 -0.245 0.000 0.800 266 V HN 0.597 nan 8.190 nan 0.000 0.515 267 L N 0.884 121.953 121.223 -0.256 0.000 3.202 267 L HA 0.584 4.939 4.340 0.025 0.000 0.278 267 L C 1.641 178.438 176.870 -0.122 0.000 1.268 267 L CA 0.189 54.890 54.840 -0.233 0.000 1.034 267 L CB -0.018 41.885 42.059 -0.261 0.000 1.407 267 L HN 0.453 nan 8.230 nan 0.000 0.581 268 G N 1.275 110.020 108.800 -0.092 0.000 2.180 268 G HA2 -0.334 3.642 3.960 0.025 0.000 0.263 268 G HA3 -0.334 3.642 3.960 0.025 0.000 0.263 268 G C -0.023 174.843 174.900 -0.057 0.000 0.989 268 G CA 0.438 45.503 45.100 -0.057 0.000 0.692 268 G HN 0.285 nan 8.290 nan 0.000 0.526 269 L N 0.842 122.020 121.223 -0.076 0.000 2.281 269 L HA 0.561 4.916 4.340 0.025 0.000 0.285 269 L C 0.319 177.155 176.870 -0.057 0.000 1.074 269 L CA -0.497 54.301 54.840 -0.070 0.000 0.817 269 L CB 0.711 42.716 42.059 -0.091 0.000 1.168 269 L HN 0.229 nan 8.230 nan 0.000 0.434 270 E N 3.956 124.129 120.200 -0.046 0.000 1.998 270 E HA 0.340 4.706 4.350 0.025 0.000 0.257 270 E C -0.828 175.749 176.600 -0.038 0.000 1.038 270 E CA -0.187 56.193 56.400 -0.034 0.000 0.869 270 E CB 0.669 30.355 29.700 -0.025 0.000 1.135 270 E HN 0.550 nan 8.360 nan 0.000 0.430 271 S N 1.319 116.993 115.700 -0.043 0.000 2.550 271 S HA 0.628 5.113 4.470 0.025 0.000 0.270 271 S C -0.923 173.650 174.600 -0.045 0.000 1.145 271 S CA -0.631 57.539 58.200 -0.049 0.000 0.852 271 S CB 1.387 64.543 63.200 -0.073 0.000 1.119 271 S HN 0.420 nan 8.310 nan 0.000 0.465 272 A N 2.309 125.106 122.820 -0.039 0.000 2.386 272 A HA 0.658 4.994 4.320 0.025 0.000 0.248 272 A C 0.990 178.528 177.584 -0.078 0.000 1.082 272 A CA 0.222 52.239 52.037 -0.034 0.000 0.789 272 A CB -0.502 18.493 19.000 -0.009 0.000 1.025 272 A HN 1.269 nan 8.150 nan 0.000 0.490 273 G N -0.317 108.421 108.800 -0.103 0.000 2.653 273 G HA2 0.365 4.340 3.960 0.025 0.000 0.265 273 G HA3 0.365 4.340 3.960 0.025 0.000 0.265 273 G C 1.046 175.822 174.900 -0.207 0.000 1.237 273 G CA 0.011 44.994 45.100 -0.195 0.000 0.946 273 G HN 1.193 nan 8.290 nan 0.000 0.522 274 I N -1.901 118.457 120.570 -0.353 0.000 2.394 274 I HA -0.070 4.116 4.170 0.025 0.000 0.251 274 I C 1.849 177.865 176.117 -0.168 0.000 1.136 274 I CA 1.814 62.937 61.300 -0.296 0.000 1.425 274 I CB -0.428 37.320 38.000 -0.419 0.000 1.079 274 I HN 0.419 nan 8.210 nan 0.000 0.425 275 D N 1.226 121.554 120.400 -0.120 0.000 2.091 275 D HA -0.279 4.377 4.640 0.025 0.000 0.199 275 D C 2.148 178.494 176.300 0.077 0.000 0.980 275 D CA 1.553 55.591 54.000 0.064 0.000 0.831 275 D CB -0.659 40.267 40.800 0.210 0.000 0.987 275 D HN 0.473 nan 8.370 nan 0.000 0.460 276 Q N 0.447 120.277 119.800 0.049 0.000 2.124 276 Q HA -0.087 4.268 4.340 0.025 0.000 0.202 276 Q C 1.948 178.024 176.000 0.126 0.000 0.977 276 Q CA 2.175 58.035 55.803 0.095 0.000 0.850 276 Q CB -0.681 28.087 28.738 0.050 0.000 0.901 276 Q HN 0.306 nan 8.270 nan 0.000 0.429 277 T N -0.433 114.142 114.554 0.036 0.000 2.867 277 T HA -0.095 4.271 4.350 0.025 0.000 0.268 277 T C 1.637 176.345 174.700 0.013 0.000 1.057 277 T CA 1.558 63.665 62.100 0.011 0.000 1.136 277 T CB -0.419 68.425 68.868 -0.039 0.000 0.874 277 T HN 0.390 nan 8.240 nan 0.000 0.466 278 T N 1.044 115.614 114.554 0.027 0.000 2.777 278 T HA -0.093 4.272 4.350 0.025 0.000 0.266 278 T C 1.607 176.327 174.700 0.033 0.000 1.040 278 T CA 1.224 63.334 62.100 0.018 0.000 1.141 278 T CB -0.456 68.436 68.868 0.040 0.000 0.868 278 T HN 0.535 nan 8.240 nan 0.000 0.444 279 Y N 2.364 122.662 120.300 -0.002 0.000 2.114 279 Y HA -0.179 4.386 4.550 0.025 0.000 0.284 279 Y C 2.076 177.964 175.900 -0.020 0.000 1.143 279 Y CA 1.509 59.621 58.100 0.019 0.000 1.135 279 Y CB -0.850 37.663 38.460 0.088 0.000 0.980 279 Y HN 0.248 nan 8.280 nan 0.000 0.499 280 N N -0.598 118.063 118.700 -0.065 0.000 2.060 280 N HA -0.288 4.467 4.740 0.025 0.000 0.195 280 N C 2.095 177.486 175.510 -0.198 0.000 1.028 280 N CA 1.539 54.490 53.050 -0.164 0.000 0.861 280 N CB -0.405 38.077 38.487 -0.009 0.000 1.029 280 N HN 0.394 nan 8.380 nan 0.000 0.428 281 S N 0.828 116.441 115.700 -0.146 0.000 2.356 281 S HA -0.043 4.442 4.470 0.025 0.000 0.223 281 S C 1.923 176.401 174.600 -0.203 0.000 1.032 281 S CA 0.751 58.860 58.200 -0.151 0.000 1.005 281 S CB -0.252 62.877 63.200 -0.117 0.000 0.867 281 S HN 0.218 nan 8.310 nan 0.000 0.449 282 I N 1.419 121.834 120.570 -0.257 0.000 2.208 282 I HA -0.188 3.997 4.170 0.025 0.000 0.245 282 I C 2.323 178.260 176.117 -0.299 0.000 1.097 282 I CA 1.093 62.195 61.300 -0.329 0.000 1.363 282 I CB -0.272 37.392 38.000 -0.560 0.000 1.051 282 I HN 0.360 nan 8.210 nan 0.000 0.413 283 M N 0.105 119.488 119.600 -0.361 0.000 2.460 283 M HA -0.141 4.355 4.480 0.025 0.000 0.263 283 M C 1.830 178.035 176.300 -0.158 0.000 1.071 283 M CA 1.492 56.611 55.300 -0.302 0.000 1.096 283 M CB -0.878 31.437 32.600 -0.476 0.000 1.408 283 M HN 0.176 nan 8.290 nan 0.000 0.463 284 K N -1.021 119.302 120.400 -0.129 0.000 2.444 284 K HA 0.080 4.416 4.320 0.025 0.000 0.193 284 K C 0.319 176.961 176.600 0.070 0.000 1.024 284 K CA -0.075 56.198 56.287 -0.023 0.000 1.077 284 K CB 0.241 32.724 32.500 -0.029 0.000 0.833 284 K HN 0.272 nan 8.250 nan 0.000 0.517 285 C N 1.259 120.552 119.300 -0.011 0.000 2.351 285 C HA 0.214 4.690 4.460 0.025 0.000 0.359 285 C C 0.577 175.561 174.990 -0.009 0.000 1.193 285 C CA -1.430 57.608 59.018 0.034 0.000 2.270 285 C CB 0.955 28.661 27.740 -0.057 0.000 2.369 285 C HN 0.396 nan 8.230 nan 0.000 0.553 286 D N 0.800 121.188 120.400 -0.020 0.000 2.472 286 D HA 0.001 4.656 4.640 0.025 0.000 0.237 286 D C 1.159 177.417 176.300 -0.070 0.000 1.141 286 D CA 0.252 54.217 54.000 -0.060 0.000 0.875 286 D CB 1.116 41.858 40.800 -0.098 0.000 1.192 286 D HN 0.351 nan 8.370 nan 0.000 0.450 287 V N 3.770 123.656 119.914 -0.046 0.000 2.278 287 V HA -0.290 3.845 4.120 0.025 0.000 0.251 287 V C 1.872 177.949 176.094 -0.028 0.000 1.062 287 V CA 1.993 64.279 62.300 -0.023 0.000 1.038 287 V CB -0.459 31.360 31.823 -0.007 0.000 0.646 287 V HN 0.619 nan 8.190 nan 0.000 0.447 288 D N -0.156 120.208 120.400 -0.059 0.000 2.265 288 D HA -0.110 4.545 4.640 0.025 0.000 0.208 288 D C 1.985 178.230 176.300 -0.092 0.000 0.977 288 D CA 1.229 55.191 54.000 -0.063 0.000 0.871 288 D CB 0.067 40.814 40.800 -0.089 0.000 0.925 288 D HN 0.438 nan 8.370 nan 0.000 0.485 289 V N 0.606 120.427 119.914 -0.156 0.000 2.992 289 V HA -0.032 4.104 4.120 0.025 0.000 0.250 289 V C 2.384 178.456 176.094 -0.037 0.000 1.090 289 V CA 0.451 62.646 62.300 -0.174 0.000 1.101 289 V CB -0.081 31.556 31.823 -0.308 0.000 0.743 289 V HN 0.033 nan 8.190 nan 0.000 0.468 290 R N 0.578 121.055 120.500 -0.038 0.000 2.091 290 R HA -0.235 4.120 4.340 0.025 0.000 0.238 290 R C 2.364 178.724 176.300 0.099 0.000 1.136 290 R CA 1.894 57.970 56.100 -0.039 0.000 0.959 290 R CB -0.336 29.969 30.300 0.009 0.000 0.856 290 R HN 0.438 nan 8.270 nan 0.000 0.437 291 K N 1.260 121.756 120.400 0.159 0.000 2.057 291 K HA -0.191 4.144 4.320 0.025 0.000 0.207 291 K C 1.634 178.341 176.600 0.178 0.000 1.049 291 K CA 1.660 58.071 56.287 0.205 0.000 0.931 291 K CB 0.085 32.663 32.500 0.130 0.000 0.714 291 K HN 0.230 nan 8.250 nan 0.000 0.440 292 E N 0.462 120.744 120.200 0.136 0.000 2.152 292 E HA -0.117 4.248 4.350 0.025 0.000 0.192 292 E C 2.108 178.773 176.600 0.109 0.000 0.983 292 E CA 0.816 57.295 56.400 0.132 0.000 0.818 292 E CB 0.037 29.842 29.700 0.176 0.000 0.758 292 E HN 0.320 nan 8.360 nan 0.000 0.467 293 L N -0.160 121.103 121.223 0.067 0.000 2.027 293 L HA -0.172 4.183 4.340 0.025 0.000 0.206 293 L C 2.307 179.194 176.870 0.029 0.000 1.074 293 L CA 1.081 55.920 54.840 -0.003 0.000 0.745 293 L CB -0.566 41.420 42.059 -0.120 0.000 0.898 293 L HN 0.138 nan 8.230 nan 0.000 0.433 294 Y N 0.664 120.992 120.300 0.046 0.000 2.256 294 Y HA -0.167 4.398 4.550 0.025 0.000 0.288 294 Y C 2.446 178.373 175.900 0.046 0.000 1.155 294 Y CA 1.344 59.474 58.100 0.050 0.000 1.203 294 Y CB -0.827 37.665 38.460 0.054 0.000 0.980 294 Y HN 0.123 nan 8.280 nan 0.000 0.530 295 G N -1.302 107.621 108.800 0.205 0.000 2.985 295 G HA2 -0.060 3.916 3.960 0.025 0.000 0.209 295 G HA3 -0.060 3.916 3.960 0.025 0.000 0.209 295 G C 0.512 175.468 174.900 0.093 0.000 1.165 295 G CA 0.001 45.179 45.100 0.130 0.000 0.776 295 G HN 0.245 nan 8.290 nan 0.000 0.541 296 N N 0.621 119.372 118.700 0.085 0.000 2.664 296 N HA 0.206 4.961 4.740 0.025 0.000 0.287 296 N C -0.841 174.694 175.510 0.041 0.000 1.869 296 N CA -0.202 52.881 53.050 0.055 0.000 0.832 296 N CB 1.086 39.599 38.487 0.044 0.000 1.293 296 N HN 0.116 nan 8.380 nan 0.000 0.498 297 I N 1.571 122.174 120.570 0.054 0.000 2.294 297 I HA 0.162 4.348 4.170 0.025 0.000 0.295 297 I C 0.117 176.253 176.117 0.032 0.000 1.098 297 I CA -0.376 60.950 61.300 0.042 0.000 1.277 297 I CB 0.697 38.739 38.000 0.070 0.000 1.434 297 I HN -0.213 nan 8.210 nan 0.000 0.498 298 V N 7.421 127.343 119.914 0.013 0.000 2.394 298 V HA 0.350 4.485 4.120 0.025 0.000 0.282 298 V C 0.481 176.578 176.094 0.005 0.000 1.031 298 V CA -0.601 61.704 62.300 0.008 0.000 0.881 298 V CB 1.497 33.316 31.823 -0.006 0.000 0.982 298 V HN 0.588 nan 8.190 nan 0.000 0.451 299 M N 4.783 124.390 119.600 0.012 0.000 2.188 299 M HA 0.514 5.009 4.480 0.025 0.000 0.357 299 M C 0.050 176.350 176.300 -0.001 0.000 1.204 299 M CA 0.147 55.453 55.300 0.010 0.000 1.095 299 M CB 1.316 33.930 32.600 0.023 0.000 1.604 299 M HN 0.796 nan 8.290 nan 0.000 0.464 300 S N 1.193 116.889 115.700 -0.007 0.000 2.588 300 S HA 0.967 5.452 4.470 0.025 0.000 0.275 300 S C -0.261 174.328 174.600 -0.018 0.000 1.130 300 S CA -0.128 58.065 58.200 -0.012 0.000 0.855 300 S CB 2.316 65.512 63.200 -0.007 0.000 1.116 300 S HN 1.338 nan 8.310 nan 0.000 0.472 301 G N 0.021 108.802 108.800 -0.030 0.000 2.650 301 G HA2 0.343 4.319 3.960 0.025 0.000 0.686 301 G HA3 0.343 4.319 3.960 0.025 0.000 0.686 301 G C 0.634 175.484 174.900 -0.083 0.000 1.205 301 G CA -0.124 44.951 45.100 -0.042 0.000 0.781 301 G HN 1.701 nan 8.290 nan 0.000 0.648 302 G N -0.620 108.118 108.800 -0.104 0.000 2.432 302 G HA2 0.032 4.008 3.960 0.025 0.000 0.219 302 G HA3 0.032 4.008 3.960 0.025 0.000 0.219 302 G C 1.701 176.484 174.900 -0.196 0.000 1.135 302 G CA 2.230 47.235 45.100 -0.159 0.000 0.767 302 G HN 1.337 nan 8.290 nan 0.000 0.550 303 T N 0.701 115.182 114.554 -0.121 0.000 3.113 303 T HA -0.010 4.355 4.350 0.025 0.000 0.263 303 T C 2.337 177.032 174.700 -0.008 0.000 1.143 303 T CA 1.508 63.560 62.100 -0.081 0.000 1.090 303 T CB -0.182 68.706 68.868 0.034 0.000 0.922 303 T HN 0.546 nan 8.240 nan 0.000 0.521 304 T N -1.104 113.426 114.554 -0.040 0.000 3.122 304 T HA 0.240 4.605 4.350 0.025 0.000 0.250 304 T C 1.601 176.293 174.700 -0.013 0.000 1.067 304 T CA -0.239 61.880 62.100 0.031 0.000 0.966 304 T CB -0.203 68.674 68.868 0.016 0.000 1.002 304 T HN 0.066 nan 8.240 nan 0.000 0.542 305 M N 0.763 120.260 119.600 -0.171 0.000 2.619 305 M HA 0.306 4.802 4.480 0.025 0.000 0.251 305 M C -0.316 175.898 176.300 -0.145 0.000 1.106 305 M CA -0.149 55.041 55.300 -0.185 0.000 1.086 305 M CB -1.086 31.357 32.600 -0.262 0.000 1.465 305 M HN 0.265 nan 8.290 nan 0.000 0.506 306 F N 2.348 122.325 119.950 0.046 0.000 2.590 306 F HA 0.083 4.624 4.527 0.024 0.000 0.389 306 F C -1.614 174.251 175.800 0.108 0.000 1.049 306 F CA -1.761 56.290 58.000 0.085 0.000 1.199 306 F CB -0.753 38.309 39.000 0.103 0.000 1.058 306 F HN -0.016 nan 8.300 nan 0.000 0.556 307 P HA 0.143 nan 4.420 nan 0.000 0.265 307 P C 0.806 178.265 177.300 0.265 0.000 1.193 307 P CA 1.019 64.250 63.100 0.219 0.000 0.765 307 P CB 0.687 32.493 31.700 0.176 0.000 0.823 308 G N 2.753 111.665 108.800 0.186 0.000 2.217 308 G HA2 -0.339 3.636 3.960 0.025 0.000 0.246 308 G HA3 -0.339 3.636 3.960 0.025 0.000 0.246 308 G C 0.944 175.939 174.900 0.159 0.000 0.990 308 G CA 0.217 45.419 45.100 0.170 0.000 0.627 308 G HN 0.554 nan 8.290 nan 0.000 0.522 309 I N 1.102 121.799 120.570 0.212 0.000 2.286 309 I HA 0.063 4.249 4.170 0.025 0.000 0.248 309 I C 2.911 179.149 176.117 0.202 0.000 1.115 309 I CA 2.221 63.673 61.300 0.252 0.000 1.392 309 I CB -0.202 37.978 38.000 0.300 0.000 1.065 309 I HN 0.375 nan 8.210 nan 0.000 0.418 310 A N 0.209 123.115 122.820 0.143 0.000 1.898 310 A HA -0.217 4.118 4.320 0.025 0.000 0.216 310 A C 2.009 179.647 177.584 0.090 0.000 1.181 310 A CA 1.728 53.831 52.037 0.110 0.000 0.620 310 A CB -0.552 18.497 19.000 0.082 0.000 0.819 310 A HN 0.458 nan 8.150 nan 0.000 0.442 311 E N -0.588 119.656 120.200 0.074 0.000 2.110 311 E HA -0.161 4.205 4.350 0.025 0.000 0.193 311 E C 2.145 178.761 176.600 0.026 0.000 0.988 311 E CA 1.434 57.861 56.400 0.045 0.000 0.804 311 E CB -0.185 29.537 29.700 0.038 0.000 0.745 311 E HN 0.555 nan 8.360 nan 0.000 0.458 312 R N 0.027 120.538 120.500 0.017 0.000 2.090 312 R HA 0.035 4.390 4.340 0.025 0.000 0.228 312 R C 1.892 178.194 176.300 0.004 0.000 1.110 312 R CA 1.229 57.284 56.100 -0.076 0.000 0.973 312 R CB -0.169 29.980 30.300 -0.253 0.000 0.869 312 R HN 0.104 nan 8.270 nan 0.000 0.440 313 M N 0.291 119.976 119.600 0.141 0.000 2.175 313 M HA -0.102 4.393 4.480 0.025 0.000 0.264 313 M C 2.101 178.472 176.300 0.118 0.000 1.063 313 M CA 1.611 57.029 55.300 0.197 0.000 1.119 313 M CB -0.769 31.950 32.600 0.199 0.000 1.377 313 M HN 0.229 nan 8.290 nan 0.000 0.415 314 Q N 1.061 120.911 119.800 0.084 0.000 2.061 314 Q HA -0.196 4.160 4.340 0.025 0.000 0.204 314 Q C 1.960 177.984 176.000 0.040 0.000 0.984 314 Q CA 2.177 58.018 55.803 0.062 0.000 0.846 314 Q CB -0.296 28.471 28.738 0.047 0.000 0.902 314 Q HN 0.478 nan 8.270 nan 0.000 0.421 315 K N -0.525 119.888 120.400 0.021 0.000 2.025 315 K HA -0.178 4.157 4.320 0.025 0.000 0.207 315 K C 1.768 178.369 176.600 0.002 0.000 1.049 315 K CA 1.516 57.803 56.287 -0.001 0.000 0.933 315 K CB -0.086 32.401 32.500 -0.023 0.000 0.714 315 K HN 0.160 nan 8.250 nan 0.000 0.438 316 E N 0.954 121.163 120.200 0.015 0.000 2.072 316 E HA -0.149 4.217 4.350 0.025 0.000 0.191 316 E C 2.121 178.745 176.600 0.040 0.000 0.985 316 E CA 0.829 57.244 56.400 0.026 0.000 0.801 316 E CB -0.096 29.645 29.700 0.068 0.000 0.750 316 E HN 0.401 nan 8.360 nan 0.000 0.452 317 I N 1.088 121.706 120.570 0.080 0.000 2.353 317 I HA -0.155 4.030 4.170 0.025 0.000 0.248 317 I C 2.163 178.307 176.117 0.045 0.000 1.119 317 I CA 1.026 62.396 61.300 0.117 0.000 1.417 317 I CB -1.305 36.806 38.000 0.186 0.000 1.078 317 I HN 0.058 nan 8.210 nan 0.000 0.421 318 T N 1.494 116.054 114.554 0.010 0.000 2.759 318 T HA -0.147 4.218 4.350 0.025 0.000 0.269 318 T C 2.000 176.666 174.700 -0.056 0.000 1.042 318 T CA 1.644 63.721 62.100 -0.039 0.000 1.140 318 T CB -0.188 68.666 68.868 -0.024 0.000 0.864 318 T HN 0.468 nan 8.240 nan 0.000 0.455 319 A N 0.645 123.440 122.820 -0.042 0.000 2.015 319 A HA 0.102 4.437 4.320 0.025 0.000 0.219 319 A C 2.169 179.700 177.584 -0.089 0.000 1.163 319 A CA 1.017 53.020 52.037 -0.056 0.000 0.646 319 A CB -0.510 18.463 19.000 -0.046 0.000 0.806 319 A HN 0.509 nan 8.150 nan 0.000 0.448 320 L N -1.198 119.960 121.223 -0.107 0.000 2.307 320 L HA 0.200 4.556 4.340 0.025 0.000 0.211 320 L C 1.568 178.386 176.870 -0.087 0.000 1.099 320 L CA 0.188 54.897 54.840 -0.219 0.000 0.816 320 L CB -0.429 41.389 42.059 -0.401 0.000 0.952 320 L HN 0.353 nan 8.230 nan 0.000 0.455 321 A N 0.337 123.114 122.820 -0.072 0.000 2.313 321 A HA 0.474 4.809 4.320 0.025 0.000 0.261 321 A C -2.218 175.267 177.584 -0.165 0.000 1.090 321 A CA -1.096 50.806 52.037 -0.224 0.000 0.807 321 A CB -0.436 18.122 19.000 -0.738 0.000 1.055 321 A HN -0.065 nan 8.150 nan 0.000 0.492 322 P HA 0.156 nan 4.420 nan 0.000 0.269 322 P C 0.682 177.921 177.300 -0.101 0.000 1.209 322 P CA 0.013 63.065 63.100 -0.080 0.000 0.776 322 P CB 0.654 32.327 31.700 -0.045 0.000 0.876 323 S N 1.074 116.738 115.700 -0.061 0.000 2.387 323 S HA -0.174 4.311 4.470 0.025 0.000 0.230 323 S C 1.707 176.276 174.600 -0.052 0.000 1.035 323 S CA 1.928 60.096 58.200 -0.053 0.000 1.014 323 S CB -0.825 62.355 63.200 -0.033 0.000 0.836 323 S HN 0.712 nan 8.310 nan 0.000 0.466 324 S N 0.151 115.824 115.700 -0.045 0.000 2.561 324 S HA 0.179 4.664 4.470 0.025 0.000 0.225 324 S C 0.511 175.085 174.600 -0.043 0.000 0.977 324 S CA -0.036 58.144 58.200 -0.033 0.000 0.926 324 S CB -0.425 62.765 63.200 -0.017 0.000 0.769 324 S HN 0.344 nan 8.310 nan 0.000 0.533 325 M N 3.140 122.689 119.600 -0.085 0.000 2.188 325 M HA 0.286 4.781 4.480 0.025 0.000 0.354 325 M C -0.130 176.119 176.300 -0.086 0.000 1.342 325 M CA -0.212 55.020 55.300 -0.113 0.000 1.117 325 M CB 0.591 33.017 32.600 -0.290 0.000 1.670 325 M HN 0.084 nan 8.290 nan 0.000 0.466 326 K N 4.699 125.083 120.400 -0.027 0.000 2.316 326 K HA 0.371 4.706 4.320 0.025 0.000 0.289 326 K C -1.653 174.959 176.600 0.019 0.000 1.070 326 K CA -0.355 55.932 56.287 -0.001 0.000 0.928 326 K CB 0.429 32.943 32.500 0.024 0.000 1.039 326 K HN 0.622 nan 8.250 nan 0.000 0.480 327 V N 5.387 125.307 119.914 0.011 0.000 2.435 327 V HA 0.338 4.473 4.120 0.025 0.000 0.290 327 V C -0.291 175.843 176.094 0.067 0.000 1.030 327 V CA -0.598 61.736 62.300 0.057 0.000 0.881 327 V CB 1.432 33.274 31.823 0.030 0.000 0.983 327 V HN 0.734 nan 8.190 nan 0.000 0.445 328 K N 5.158 125.612 120.400 0.091 0.000 2.482 328 K HA 0.562 4.897 4.320 0.025 0.000 0.251 328 K C -1.729 174.916 176.600 0.075 0.000 0.936 328 K CA -0.701 55.628 56.287 0.070 0.000 0.791 328 K CB 1.764 34.299 32.500 0.060 0.000 1.213 328 K HN 0.467 nan 8.250 nan 0.000 0.428 329 I N 5.368 125.977 120.570 0.065 0.000 2.354 329 I HA 0.342 4.527 4.170 0.025 0.000 0.292 329 I C -0.213 175.934 176.117 0.051 0.000 0.989 329 I CA -0.927 60.412 61.300 0.064 0.000 1.188 329 I CB 1.069 39.113 38.000 0.073 0.000 1.342 329 I HN 0.540 nan 8.210 nan 0.000 0.457 330 I N 5.444 126.041 120.570 0.044 0.000 2.355 330 I HA 0.501 4.686 4.170 0.025 0.000 0.288 330 I C 0.304 176.439 176.117 0.031 0.000 0.999 330 I CA -0.073 61.248 61.300 0.034 0.000 1.163 330 I CB 1.774 39.791 38.000 0.028 0.000 1.316 330 I HN 0.675 nan 8.210 nan 0.000 0.454 331 A N 7.809 130.648 122.820 0.030 0.000 2.842 331 A HA 0.725 5.060 4.320 0.025 0.000 0.339 331 A C -2.566 175.028 177.584 0.017 0.000 1.177 331 A CA -1.392 50.660 52.037 0.026 0.000 0.797 331 A CB -0.296 18.726 19.000 0.037 0.000 1.094 331 A HN 0.397 nan 8.150 nan 0.000 0.474 332 P HA 0.139 nan 4.420 nan 0.000 0.265 332 P C -1.904 175.395 177.300 -0.001 0.000 1.193 332 P CA -0.888 62.219 63.100 0.011 0.000 0.765 332 P CB 0.566 32.275 31.700 0.015 0.000 0.823 333 P HA -0.157 nan 4.420 nan 0.000 0.220 333 P C 0.888 178.168 177.300 -0.034 0.000 1.148 333 P CA 1.376 64.468 63.100 -0.013 0.000 0.803 333 P CB -0.045 31.655 31.700 -0.001 0.000 0.782 334 E N 1.053 121.245 120.200 -0.013 0.000 2.403 334 E HA -0.054 4.311 4.350 0.025 0.000 0.188 334 E C 1.390 177.961 176.600 -0.048 0.000 1.056 334 E CA -0.116 56.273 56.400 -0.018 0.000 0.892 334 E CB -0.621 29.121 29.700 0.069 0.000 1.049 334 E HN 0.335 nan 8.360 nan 0.000 0.465 335 R N 1.211 121.675 120.500 -0.059 0.000 2.303 335 R HA -0.062 4.293 4.340 0.025 0.000 0.225 335 R C 1.404 177.646 176.300 -0.097 0.000 1.114 335 R CA 0.896 56.966 56.100 -0.051 0.000 1.007 335 R CB -0.460 29.817 30.300 -0.039 0.000 0.861 335 R HN 0.019 nan 8.270 nan 0.000 0.471 336 K N -0.088 120.168 120.400 -0.240 0.000 2.288 336 K HA -0.070 4.266 4.320 0.025 0.000 0.201 336 K C 0.355 176.825 176.600 -0.216 0.000 1.048 336 K CA 0.996 57.082 56.287 -0.336 0.000 0.956 336 K CB 0.141 32.270 32.500 -0.618 0.000 0.746 336 K HN 0.271 nan 8.250 nan 0.000 0.461 337 Y N -0.852 119.468 120.300 0.034 0.000 2.557 337 Y HA 0.249 4.813 4.550 0.024 0.000 0.247 337 Y C 1.751 177.731 175.900 0.134 0.000 1.164 337 Y CA -0.814 57.340 58.100 0.090 0.000 1.218 337 Y CB 0.124 38.630 38.460 0.078 0.000 1.210 337 Y HN -0.121 nan 8.280 nan 0.000 0.529 338 S N 0.037 115.848 115.700 0.185 0.000 2.380 338 S HA -0.184 4.301 4.470 0.025 0.000 0.229 338 S C 2.215 176.880 174.600 0.108 0.000 1.043 338 S CA 1.840 60.113 58.200 0.122 0.000 1.038 338 S CB -0.421 62.811 63.200 0.053 0.000 0.872 338 S HN 0.275 nan 8.310 nan 0.000 0.456 339 V N -0.231 119.749 119.914 0.110 0.000 2.261 339 V HA -0.199 3.936 4.120 0.025 0.000 0.246 339 V C 1.821 177.954 176.094 0.066 0.000 1.047 339 V CA 1.949 64.289 62.300 0.066 0.000 1.015 339 V CB -0.715 31.152 31.823 0.073 0.000 0.642 339 V HN 0.701 nan 8.190 nan 0.000 0.446 340 W N 0.527 121.847 121.300 0.034 0.000 2.335 340 W HA -0.203 4.472 4.660 0.025 0.000 0.311 340 W C 2.257 178.776 176.519 -0.001 0.000 1.213 340 W CA 2.025 59.375 57.345 0.008 0.000 1.274 340 W CB -0.257 29.199 29.460 -0.007 0.000 1.148 340 W HN 0.188 nan 8.180 nan 0.000 0.498 341 I N 0.482 121.201 120.570 0.247 0.000 2.208 341 I HA -0.257 3.928 4.170 0.025 0.000 0.245 341 I C 2.661 178.709 176.117 -0.114 0.000 1.097 341 I CA 1.622 62.992 61.300 0.117 0.000 1.363 341 I CB -1.295 36.830 38.000 0.207 0.000 1.051 341 I HN 0.185 nan 8.210 nan 0.000 0.413 342 G N 0.438 109.189 108.800 -0.082 0.000 2.440 342 G HA2 -0.198 3.777 3.960 0.025 0.000 0.218 342 G HA3 -0.198 3.777 3.960 0.025 0.000 0.218 342 G C 1.725 176.492 174.900 -0.221 0.000 1.154 342 G CA 0.868 45.912 45.100 -0.092 0.000 0.767 342 G HN 0.505 nan 8.290 nan 0.000 0.552 343 G N 0.261 108.857 108.800 -0.340 0.000 2.402 343 G HA2 -0.175 3.800 3.960 0.025 0.000 0.216 343 G HA3 -0.175 3.800 3.960 0.025 0.000 0.216 343 G C 2.074 176.636 174.900 -0.564 0.000 1.162 343 G CA 1.529 46.355 45.100 -0.456 0.000 0.777 343 G HN 0.491 nan 8.290 nan 0.000 0.539 344 S N 0.214 115.458 115.700 -0.761 0.000 2.370 344 S HA -0.106 4.379 4.470 0.025 0.000 0.226 344 S C 2.410 176.810 174.600 -0.333 0.000 1.033 344 S CA 1.319 59.139 58.200 -0.634 0.000 1.011 344 S CB -0.284 62.487 63.200 -0.714 0.000 0.852 344 S HN 0.373 nan 8.310 nan 0.000 0.457 345 I N 0.864 121.265 120.570 -0.282 0.000 2.163 345 I HA -0.139 4.046 4.170 0.025 0.000 0.240 345 I C 2.366 178.296 176.117 -0.312 0.000 1.081 345 I CA 0.975 62.143 61.300 -0.219 0.000 1.353 345 I CB -0.458 37.442 38.000 -0.168 0.000 1.054 345 I HN 0.320 nan 8.210 nan 0.000 0.407 346 L N 1.489 122.458 121.223 -0.424 0.000 1.990 346 L HA -0.232 4.123 4.340 0.025 0.000 0.213 346 L C 2.444 178.763 176.870 -0.919 0.000 1.072 346 L CA 2.379 56.818 54.840 -0.669 0.000 0.755 346 L CB -0.795 40.816 42.059 -0.746 0.000 0.889 346 L HN 0.225 nan 8.230 nan 0.000 0.432 347 A N -2.114 120.238 122.820 -0.781 0.000 2.172 347 A HA -0.061 4.274 4.320 0.025 0.000 0.216 347 A C 2.187 179.713 177.584 -0.096 0.000 1.154 347 A CA 1.473 53.203 52.037 -0.511 0.000 0.701 347 A CB -0.553 18.359 19.000 -0.146 0.000 0.789 347 A HN 0.556 nan 8.150 nan 0.000 0.465 348 S N -0.464 115.150 115.700 -0.142 0.000 2.524 348 S HA 0.263 4.749 4.470 0.025 0.000 0.216 348 S C 0.489 175.074 174.600 -0.025 0.000 0.987 348 S CA -0.360 57.822 58.200 -0.029 0.000 0.909 348 S CB -0.171 63.006 63.200 -0.038 0.000 0.781 348 S HN 0.483 nan 8.310 nan 0.000 0.521 349 L N 2.884 124.057 121.223 -0.083 0.000 2.455 349 L HA 0.079 4.434 4.340 0.025 0.000 0.272 349 L C 2.039 178.923 176.870 0.023 0.000 1.174 349 L CA -0.232 54.577 54.840 -0.052 0.000 0.869 349 L CB 0.224 42.219 42.059 -0.107 0.000 1.130 349 L HN 0.281 nan 8.230 nan 0.000 0.474 350 T N -2.395 112.167 114.554 0.013 0.000 2.737 350 T HA -0.217 4.149 4.350 0.025 0.000 0.269 350 T C 1.602 176.319 174.700 0.027 0.000 1.040 350 T CA 1.732 63.850 62.100 0.029 0.000 1.142 350 T CB -0.621 68.254 68.868 0.011 0.000 0.861 350 T HN 0.815 nan 8.240 nan 0.000 0.456 351 T N -1.605 112.953 114.554 0.006 0.000 3.072 351 T HA 0.118 4.483 4.350 0.025 0.000 0.266 351 T C 1.364 176.053 174.700 -0.020 0.000 1.127 351 T CA 0.110 62.203 62.100 -0.012 0.000 1.107 351 T CB -0.683 68.166 68.868 -0.032 0.000 0.910 351 T HN 0.352 nan 8.240 nan 0.000 0.513 352 F N 1.876 121.714 119.950 -0.186 0.000 2.743 352 F HA 0.236 4.778 4.527 0.025 0.000 0.297 352 F C 2.043 177.668 175.800 -0.292 0.000 1.131 352 F CA -0.020 57.780 58.000 -0.333 0.000 1.426 352 F CB -0.118 38.610 39.000 -0.454 0.000 1.116 352 F HN -0.003 nan 8.300 nan 0.000 0.583 353 Q N -0.131 119.656 119.800 -0.022 0.000 2.439 353 Q HA -0.169 4.186 4.340 0.025 0.000 0.211 353 Q C 1.371 177.406 176.000 0.057 0.000 0.978 353 Q CA 0.927 56.801 55.803 0.117 0.000 0.897 353 Q CB -0.329 28.505 28.738 0.159 0.000 0.956 353 Q HN 0.450 nan 8.270 nan 0.000 0.483 354 Q N -1.532 118.200 119.800 -0.113 0.000 2.281 354 Q HA 0.198 4.554 4.340 0.025 0.000 0.215 354 Q C 1.323 177.215 176.000 -0.180 0.000 0.867 354 Q CA 0.126 55.883 55.803 -0.076 0.000 0.940 354 Q CB 0.479 29.186 28.738 -0.052 0.000 1.111 354 Q HN 0.162 nan 8.270 nan 0.000 0.513 355 M N -1.322 117.972 119.600 -0.510 0.000 2.419 355 M HA 0.040 4.535 4.480 0.025 0.000 0.264 355 M C -0.217 175.797 176.300 -0.477 0.000 1.082 355 M CA 0.282 55.174 55.300 -0.679 0.000 1.119 355 M CB -0.630 31.089 32.600 -1.468 0.000 1.398 355 M HN 0.125 nan 8.290 nan 0.000 0.453 356 W N 1.304 122.377 121.300 -0.377 0.000 2.193 356 W HA 0.150 4.825 4.660 0.024 0.000 0.338 356 W C 0.298 176.874 176.519 0.096 0.000 1.310 356 W CA -0.514 56.799 57.345 -0.053 0.000 1.243 356 W CB -0.014 29.437 29.460 -0.016 0.000 1.165 356 W HN -0.022 nan 8.180 nan 0.000 0.566 357 I N 3.660 124.532 120.570 0.503 0.000 2.471 357 I HA 0.026 4.211 4.170 0.025 0.000 0.286 357 I C 0.831 177.242 176.117 0.489 0.000 1.079 357 I CA -0.181 61.369 61.300 0.417 0.000 1.398 357 I CB 0.294 38.603 38.000 0.515 0.000 1.403 357 I HN 0.382 nan 8.210 nan 0.000 0.530 358 S N 6.042 121.914 115.700 0.286 0.000 2.652 358 S HA 0.281 4.766 4.470 0.025 0.000 0.270 358 S C 0.984 175.661 174.600 0.128 0.000 1.243 358 S CA -0.758 57.583 58.200 0.235 0.000 0.999 358 S CB 1.846 65.123 63.200 0.128 0.000 0.973 358 S HN 0.543 nan 8.310 nan 0.000 0.544 359 K N 0.652 121.153 120.400 0.168 0.000 2.057 359 K HA -0.146 4.189 4.320 0.025 0.000 0.207 359 K C 2.232 178.800 176.600 -0.053 0.000 1.049 359 K CA 1.797 58.105 56.287 0.035 0.000 0.931 359 K CB -0.831 31.756 32.500 0.144 0.000 0.714 359 K HN 0.890 nan 8.250 nan 0.000 0.440 360 Q N 0.713 120.513 119.800 0.000 0.000 2.077 360 Q HA -0.195 4.160 4.340 0.025 0.000 0.206 360 Q C 1.792 177.767 176.000 -0.042 0.000 0.989 360 Q CA 1.902 57.698 55.803 -0.011 0.000 0.853 360 Q CB -0.009 28.734 28.738 0.007 0.000 0.907 360 Q HN 0.369 nan 8.270 nan 0.000 0.418 361 E N -0.713 119.464 120.200 -0.037 0.000 2.085 361 E HA -0.232 4.134 4.350 0.025 0.000 0.194 361 E C 1.809 178.335 176.600 -0.125 0.000 0.994 361 E CA 1.327 57.698 56.400 -0.048 0.000 0.801 361 E CB -0.257 29.444 29.700 0.001 0.000 0.743 361 E HN 0.469 nan 8.360 nan 0.000 0.453 362 Y N 2.129 122.206 120.300 -0.371 0.000 2.145 362 Y HA -0.230 4.335 4.550 0.026 0.000 0.286 362 Y C 1.788 177.508 175.900 -0.300 0.000 1.145 362 Y CA 1.785 59.584 58.100 -0.502 0.000 1.148 362 Y CB -0.062 37.655 38.460 -1.238 0.000 0.981 362 Y HN -0.045 nan 8.280 nan 0.000 0.507 363 D N 0.073 120.374 120.400 -0.164 0.000 2.149 363 D HA -0.209 4.447 4.640 0.025 0.000 0.198 363 D C 1.971 178.171 176.300 -0.167 0.000 0.990 363 D CA 1.903 55.829 54.000 -0.124 0.000 0.839 363 D CB -0.252 40.529 40.800 -0.033 0.000 0.948 363 D HN 0.808 nan 8.370 nan 0.000 0.460 364 E N -0.705 119.405 120.200 -0.150 0.000 2.216 364 E HA 0.085 4.450 4.350 0.025 0.000 0.192 364 E C 1.381 177.899 176.600 -0.137 0.000 0.973 364 E CA 0.519 56.849 56.400 -0.116 0.000 0.851 364 E CB 0.182 29.840 29.700 -0.071 0.000 0.804 364 E HN -0.061 nan 8.360 nan 0.000 0.477 365 S N -0.175 115.417 115.700 -0.180 0.000 2.559 365 S HA 0.381 4.866 4.470 0.025 0.000 0.226 365 S C 0.641 175.100 174.600 -0.235 0.000 1.030 365 S CA 0.133 58.240 58.200 -0.154 0.000 0.956 365 S CB 1.239 64.395 63.200 -0.072 0.000 0.900 365 S HN 0.625 nan 8.310 nan 0.000 0.510 366 G N 2.597 111.115 108.800 -0.470 0.000 2.760 366 G HA2 -0.175 3.801 3.960 0.025 0.000 0.246 366 G HA3 -0.175 3.801 3.960 0.025 0.000 0.246 366 G C -2.455 172.152 174.900 -0.489 0.000 1.359 366 G CA -0.307 44.395 45.100 -0.662 0.000 0.861 366 G HN 0.100 nan 8.290 nan 0.000 0.541 367 P HA -0.055 nan 4.420 nan 0.000 0.220 367 P C 1.989 179.290 177.300 0.002 0.000 1.148 367 P CA 2.304 65.455 63.100 0.084 0.000 0.803 367 P CB -0.283 31.516 31.700 0.165 0.000 0.782 368 S N 0.291 115.986 115.700 -0.009 0.000 2.507 368 S HA -0.109 4.377 4.470 0.025 0.000 0.235 368 S C 1.921 176.540 174.600 0.032 0.000 0.988 368 S CA 0.654 58.879 58.200 0.043 0.000 0.944 368 S CB -1.621 61.652 63.200 0.121 0.000 0.762 368 S HN 0.344 nan 8.310 nan 0.000 0.526 369 I N -1.271 119.310 120.570 0.018 0.000 3.111 369 I HA 0.097 4.282 4.170 0.025 0.000 0.272 369 I C 2.113 178.167 176.117 -0.103 0.000 1.268 369 I CA 0.404 61.747 61.300 0.071 0.000 1.467 369 I CB -0.472 37.560 38.000 0.053 0.000 1.087 369 I HN 0.228 nan 8.210 nan 0.000 0.467 370 V N 2.778 122.600 119.914 -0.152 0.000 2.392 370 V HA -0.336 3.799 4.120 0.025 0.000 0.249 370 V C 2.435 178.423 176.094 -0.178 0.000 1.059 370 V CA 2.505 64.711 62.300 -0.156 0.000 1.051 370 V CB -0.816 30.958 31.823 -0.081 0.000 0.658 370 V HN 0.613 nan 8.190 nan 0.000 0.455 371 H N 0.027 119.150 119.070 0.088 0.000 2.267 371 H HA -0.188 4.383 4.556 0.025 0.000 0.297 371 H C 2.323 177.735 175.328 0.140 0.000 1.080 371 H CA 2.207 58.326 56.048 0.118 0.000 1.278 371 H CB -0.479 29.369 29.762 0.143 0.000 1.365 371 H HN 0.755 nan 8.280 nan 0.000 0.489 372 H N 0.794 119.979 119.070 0.191 0.000 2.436 372 H HA 0.057 4.628 4.556 0.025 0.000 0.294 372 H C 1.395 176.811 175.328 0.147 0.000 1.048 372 H CA 0.790 56.917 56.048 0.132 0.000 1.353 372 H CB 0.027 29.819 29.762 0.049 0.000 1.414 372 H HN 0.170 nan 8.280 nan 0.000 0.536 373 K N 0.838 120.894 120.400 -0.574 0.000 2.147 373 K HA -0.030 4.305 4.320 0.025 0.000 0.205 373 K C 1.591 178.116 176.600 -0.125 0.000 1.049 373 K CA 1.024 57.102 56.287 -0.348 0.000 0.936 373 K CB -0.255 32.047 32.500 -0.330 0.000 0.722 373 K HN 0.348 nan 8.250 nan 0.000 0.446 374 C N 1.071 120.258 119.300 -0.188 0.000 2.778 374 C HA 0.274 4.749 4.460 0.025 0.000 0.294 374 C C 0.916 175.920 174.990 0.023 0.000 1.331 374 C CA -1.309 57.490 59.018 -0.366 0.000 1.741 374 C CB -1.837 25.495 27.740 -0.681 0.000 2.106 374 C HN 0.240 nan 8.230 nan 0.000 0.603 375 F N 0.000 119.982 119.950 0.054 0.000 2.286 375 F HA 0.000 4.542 4.527 0.025 0.000 0.279 375 F CA 0.000 58.096 58.000 0.160 0.000 1.383 375 F CB 0.000 39.121 39.000 0.202 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574