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 1ldy_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.025 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 2 T N 1.051 115.583 114.554 -0.037 0.000 3.040 2 T HA 0.703 5.052 4.350 -0.001 0.000 0.250 2 T C 0.815 175.476 174.700 -0.064 0.000 1.058 2 T CA 0.634 62.693 62.100 -0.068 0.000 0.988 2 T CB 0.231 69.025 68.868 -0.123 0.000 0.993 2 T HN 0.874 nan 8.240 nan 0.000 0.519 3 A N 1.016 123.810 122.820 -0.042 0.000 2.555 3 A HA 0.474 4.793 4.320 -0.001 0.000 0.233 3 A C 1.864 179.424 177.584 -0.041 0.000 1.060 3 A CA 0.452 52.466 52.037 -0.038 0.000 0.759 3 A CB -1.108 17.877 19.000 -0.025 0.000 0.995 3 A HN 1.452 nan 8.150 nan 0.000 0.506 4 G N 1.072 109.847 108.800 -0.042 0.000 2.196 4 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.268 4 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.268 4 G C 0.260 175.134 174.900 -0.043 0.000 0.975 4 G CA 1.185 46.261 45.100 -0.040 0.000 0.648 4 G HN 0.986 nan 8.290 nan 0.000 0.538 5 K N -0.168 120.200 120.400 -0.053 0.000 2.281 5 K HA 0.680 5.000 4.320 -0.001 0.000 0.242 5 K C 0.022 176.581 176.600 -0.068 0.000 0.971 5 K CA -1.101 55.154 56.287 -0.053 0.000 0.834 5 K CB 2.650 35.120 32.500 -0.050 0.000 1.181 5 K HN -0.006 nan 8.250 nan 0.000 0.435 6 V N 2.641 122.522 119.914 -0.055 0.000 2.673 6 V HA 0.052 4.171 4.120 -0.001 0.000 0.303 6 V C 0.340 176.387 176.094 -0.079 0.000 1.046 6 V CA 0.282 62.549 62.300 -0.055 0.000 1.126 6 V CB 0.057 31.863 31.823 -0.029 0.000 0.934 6 V HN 0.523 nan 8.190 nan 0.000 0.487 7 I N 5.247 125.753 120.570 -0.108 0.000 2.460 7 I HA 0.437 4.607 4.170 -0.001 0.000 0.298 7 I C 0.116 176.191 176.117 -0.069 0.000 0.989 7 I CA -0.684 60.520 61.300 -0.159 0.000 1.173 7 I CB 1.667 39.444 38.000 -0.373 0.000 1.338 7 I HN 0.497 nan 8.210 nan 0.000 0.456 8 K N 5.154 125.531 120.400 -0.039 0.000 2.206 8 K HA 0.652 4.971 4.320 -0.001 0.000 0.264 8 K C -0.955 175.680 176.600 0.059 0.000 0.967 8 K CA -0.415 55.888 56.287 0.028 0.000 0.844 8 K CB 1.564 34.083 32.500 0.031 0.000 1.099 8 K HN 0.829 nan 8.250 nan 0.000 0.441 9 C N 0.083 119.453 119.300 0.117 0.000 3.314 9 C HA 0.538 4.998 4.460 -0.001 0.000 0.344 9 C C -1.542 173.562 174.990 0.190 0.000 1.461 9 C CA -1.341 57.784 59.018 0.177 0.000 1.249 9 C CB 1.185 29.092 27.740 0.279 0.000 1.632 9 C HN 0.528 nan 8.230 nan 0.000 0.452 10 K N 1.099 121.635 120.400 0.228 0.000 2.118 10 K HA 0.821 5.140 4.320 -0.001 0.000 0.267 10 K C -0.088 176.705 176.600 0.321 0.000 0.991 10 K CA 0.315 56.761 56.287 0.266 0.000 0.916 10 K CB 1.617 34.305 32.500 0.313 0.000 1.041 10 K HN 1.287 nan 8.250 nan 0.000 0.455 11 A N 0.626 123.638 122.820 0.319 0.000 2.594 11 A HA 0.672 4.992 4.320 -0.001 0.000 0.295 11 A C -1.455 176.311 177.584 0.304 0.000 1.071 11 A CA -0.715 51.516 52.037 0.324 0.000 0.685 11 A CB 1.579 20.620 19.000 0.068 0.000 1.285 11 A HN 0.577 nan 8.150 nan 0.000 0.405 12 A N 1.110 124.147 122.820 0.362 0.000 2.316 12 A HA 0.579 4.899 4.320 -0.001 0.000 0.311 12 A C -0.346 177.310 177.584 0.120 0.000 1.339 12 A CA -0.276 51.838 52.037 0.129 0.000 0.960 12 A CB -0.302 18.648 19.000 -0.083 0.000 1.152 12 A HN 1.204 nan 8.150 nan 0.000 0.547 13 V N 3.795 123.716 119.914 0.012 0.000 2.432 13 V HA 0.233 4.352 4.120 -0.001 0.000 0.275 13 V C -0.116 175.832 176.094 -0.242 0.000 1.043 13 V CA -0.409 61.739 62.300 -0.253 0.000 0.925 13 V CB 1.269 32.705 31.823 -0.645 0.000 0.985 13 V HN 0.753 nan 8.190 nan 0.000 0.466 14 L N 5.314 126.382 121.223 -0.258 0.000 2.272 14 L HA 0.415 4.754 4.340 -0.001 0.000 0.284 14 L C 0.021 176.703 176.870 -0.313 0.000 1.045 14 L CA 0.277 54.944 54.840 -0.288 0.000 0.842 14 L CB 0.607 42.507 42.059 -0.267 0.000 1.224 14 L HN 0.726 nan 8.230 nan 0.000 0.430 15 W N 2.193 123.445 121.300 -0.080 0.000 2.539 15 W HA 0.208 4.868 4.660 -0.001 0.000 0.281 15 W C 0.668 177.150 176.519 -0.061 0.000 1.220 15 W CA -0.037 57.280 57.345 -0.046 0.000 1.332 15 W CB 0.389 29.828 29.460 -0.036 0.000 1.095 15 W HN 0.384 nan 8.180 nan 0.000 0.571 16 E N -0.551 119.712 120.200 0.106 0.000 2.408 16 E HA 0.160 4.510 4.350 -0.001 0.000 0.275 16 E C -0.958 175.609 176.600 -0.054 0.000 0.935 16 E CA -0.817 55.604 56.400 0.034 0.000 0.775 16 E CB 2.300 32.022 29.700 0.037 0.000 1.277 16 E HN -0.169 nan 8.360 nan 0.000 0.455 17 E N 1.013 121.182 120.200 -0.051 0.000 2.425 17 E HA -0.026 4.324 4.350 -0.001 0.000 0.258 17 E C -0.584 175.961 176.600 -0.092 0.000 1.151 17 E CA 0.449 56.799 56.400 -0.082 0.000 0.958 17 E CB 0.342 30.012 29.700 -0.049 0.000 0.968 17 E HN 0.355 nan 8.360 nan 0.000 0.451 18 K N 0.355 120.689 120.400 -0.110 0.000 3.071 18 K HA -0.213 4.107 4.320 -0.001 0.000 0.262 18 K C -0.658 175.873 176.600 -0.114 0.000 0.977 18 K CA 0.673 56.901 56.287 -0.098 0.000 0.721 18 K CB -0.774 31.694 32.500 -0.054 0.000 1.293 18 K HN 0.179 nan 8.250 nan 0.000 0.475 19 K N -0.285 120.010 120.400 -0.175 0.000 2.435 19 K HA 0.484 4.803 4.320 -0.001 0.000 0.251 19 K C -2.608 173.830 176.600 -0.269 0.000 0.954 19 K CA -2.524 53.667 56.287 -0.159 0.000 0.820 19 K CB 1.306 33.742 32.500 -0.107 0.000 1.292 19 K HN -0.247 nan 8.250 nan 0.000 0.436 20 P HA 0.210 nan 4.420 nan 0.000 0.272 20 P C -0.336 176.819 177.300 -0.241 0.000 1.230 20 P CA -0.229 62.753 63.100 -0.196 0.000 0.788 20 P CB 0.266 31.922 31.700 -0.074 0.000 0.949 21 F N -0.116 119.722 119.950 -0.188 0.000 2.459 21 F HA 0.187 4.713 4.527 -0.001 0.000 0.346 21 F C 1.488 177.233 175.800 -0.093 0.000 1.128 21 F CA 0.642 58.535 58.000 -0.178 0.000 1.268 21 F CB 0.421 39.256 39.000 -0.275 0.000 1.161 21 F HN 0.097 nan 8.300 nan 0.000 0.583 22 S N 4.324 120.116 115.700 0.153 0.000 2.461 22 S HA 0.437 4.906 4.470 -0.001 0.000 0.322 22 S C -0.516 174.151 174.600 0.112 0.000 1.063 22 S CA -0.869 57.427 58.200 0.159 0.000 1.120 22 S CB -0.251 63.154 63.200 0.341 0.000 0.968 22 S HN 0.373 nan 8.310 nan 0.000 0.467 23 I N 6.378 126.971 120.570 0.038 0.000 2.483 23 I HA 0.231 4.401 4.170 -0.001 0.000 0.291 23 I C 0.688 176.853 176.117 0.081 0.000 1.112 23 I CA 0.484 61.786 61.300 0.004 0.000 1.350 23 I CB -0.735 37.206 38.000 -0.099 0.000 1.419 23 I HN 0.774 nan 8.210 nan 0.000 0.523 24 E N 4.637 124.911 120.200 0.124 0.000 2.460 24 E HA 0.427 4.777 4.350 -0.001 0.000 0.277 24 E C -1.072 175.615 176.600 0.145 0.000 1.010 24 E CA -1.014 55.471 56.400 0.141 0.000 0.838 24 E CB 1.526 31.341 29.700 0.192 0.000 1.448 24 E HN 0.405 nan 8.360 nan 0.000 0.462 25 E N 1.134 121.416 120.200 0.135 0.000 2.290 25 E HA 0.282 4.631 4.350 -0.001 0.000 0.277 25 E C -0.511 176.169 176.600 0.133 0.000 1.035 25 E CA -0.604 55.873 56.400 0.129 0.000 0.873 25 E CB 1.098 30.862 29.700 0.107 0.000 1.029 25 E HN 0.428 nan 8.360 nan 0.000 0.419 26 V N 0.980 120.974 119.914 0.133 0.000 3.001 26 V HA 0.564 4.683 4.120 -0.001 0.000 0.314 26 V C -0.741 175.438 176.094 0.142 0.000 1.099 26 V CA -0.925 61.459 62.300 0.140 0.000 0.989 26 V CB 1.945 33.847 31.823 0.132 0.000 1.040 26 V HN 0.696 nan 8.190 nan 0.000 0.434 27 E N 1.598 121.885 120.200 0.145 0.000 2.145 27 E HA 0.604 4.953 4.350 -0.001 0.000 0.270 27 E C -1.421 175.254 176.600 0.126 0.000 0.906 27 E CA -0.682 55.781 56.400 0.103 0.000 0.761 27 E CB 2.301 32.045 29.700 0.074 0.000 1.116 27 E HN 0.634 nan 8.360 nan 0.000 0.408 28 V N 2.749 122.706 119.914 0.071 0.000 2.334 28 V HA 0.367 4.487 4.120 -0.001 0.000 0.281 28 V C 0.375 176.429 176.094 -0.066 0.000 1.016 28 V CA -0.766 61.535 62.300 0.003 0.000 0.832 28 V CB 1.085 32.930 31.823 0.037 0.000 0.999 28 V HN 0.784 nan 8.190 nan 0.000 0.439 29 A N 8.364 131.127 122.820 -0.094 0.000 2.406 29 A HA 0.610 4.930 4.320 -0.001 0.000 0.243 29 A C -2.134 175.400 177.584 -0.085 0.000 1.082 29 A CA -0.965 51.026 52.037 -0.076 0.000 0.786 29 A CB -0.160 18.801 19.000 -0.065 0.000 1.029 29 A HN 0.636 nan 8.150 nan 0.000 0.495 30 P HA 0.227 nan 4.420 nan 0.000 0.271 30 P C -2.672 174.592 177.300 -0.059 0.000 1.218 30 P CA -1.302 61.760 63.100 -0.063 0.000 0.780 30 P CB -0.337 31.331 31.700 -0.053 0.000 0.901 31 P HA 0.119 nan 4.420 nan 0.000 0.268 31 P C 0.107 177.377 177.300 -0.051 0.000 1.204 31 P CA 0.411 63.481 63.100 -0.050 0.000 0.768 31 P CB 0.813 32.487 31.700 -0.042 0.000 0.842 32 K N 1.500 121.871 120.400 -0.048 0.000 2.646 32 K HA 0.541 4.860 4.320 -0.001 0.000 0.270 32 K C 0.441 177.008 176.600 -0.055 0.000 1.026 32 K CA -0.811 55.450 56.287 -0.044 0.000 1.043 32 K CB 0.371 32.850 32.500 -0.034 0.000 1.383 32 K HN 0.473 nan 8.250 nan 0.000 0.513 33 A N 1.205 123.991 122.820 -0.056 0.000 2.540 33 A HA 0.010 4.329 4.320 -0.001 0.000 0.239 33 A C -0.164 177.385 177.584 -0.059 0.000 1.061 33 A CA 0.375 52.336 52.037 -0.127 0.000 0.758 33 A CB -0.400 18.573 19.000 -0.045 0.000 0.991 33 A HN 0.901 nan 8.150 nan 0.000 0.502 34 H N -0.351 118.703 119.070 -0.027 0.000 2.958 34 H HA -0.128 4.427 4.556 -0.001 0.000 0.274 34 H C -0.117 175.191 175.328 -0.033 0.000 1.184 34 H CA 1.615 57.646 56.048 -0.029 0.000 1.143 34 H CB -1.492 28.252 29.762 -0.030 0.000 1.297 34 H HN 0.896 nan 8.280 nan 0.000 0.356 35 E N -0.027 120.182 120.200 0.014 0.000 2.244 35 E HA 0.670 5.019 4.350 -0.001 0.000 0.266 35 E C -0.243 176.348 176.600 -0.014 0.000 0.914 35 E CA -0.975 55.424 56.400 -0.003 0.000 0.794 35 E CB 2.989 32.676 29.700 -0.022 0.000 1.210 35 E HN -0.051 nan 8.360 nan 0.000 0.414 36 V N 1.946 121.856 119.914 -0.008 0.000 2.638 36 V HA 0.378 4.497 4.120 -0.001 0.000 0.306 36 V C -0.542 175.553 176.094 0.002 0.000 1.052 36 V CA -0.776 61.521 62.300 -0.005 0.000 0.885 36 V CB 1.863 33.687 31.823 0.001 0.000 0.999 36 V HN 0.551 nan 8.190 nan 0.000 0.424 37 R N 4.622 125.127 120.500 0.008 0.000 2.294 37 R HA 0.752 5.092 4.340 -0.001 0.000 0.319 37 R C -1.276 175.059 176.300 0.058 0.000 0.984 37 R CA -0.390 55.730 56.100 0.034 0.000 0.861 37 R CB 0.954 31.269 30.300 0.025 0.000 1.104 37 R HN 0.722 nan 8.270 nan 0.000 0.451 38 I N 3.817 124.423 120.570 0.059 0.000 2.465 38 I HA 0.298 4.468 4.170 -0.001 0.000 0.291 38 I C -0.342 175.730 176.117 -0.076 0.000 1.014 38 I CA -0.894 60.407 61.300 0.001 0.000 1.093 38 I CB 2.016 39.990 38.000 -0.043 0.000 1.267 38 I HN 0.476 nan 8.210 nan 0.000 0.431 39 K N 6.576 126.853 120.400 -0.205 0.000 2.262 39 K HA 0.395 4.714 4.320 -0.001 0.000 0.282 39 K C -0.620 175.664 176.600 -0.526 0.000 1.066 39 K CA -0.673 55.222 56.287 -0.653 0.000 0.901 39 K CB 0.965 33.145 32.500 -0.533 0.000 1.089 39 K HN 0.506 nan 8.250 nan 0.000 0.476 40 M N 4.397 123.561 119.600 -0.726 0.000 2.239 40 M HA -0.010 4.469 4.480 -0.001 0.000 0.348 40 M C 0.236 176.165 176.300 -0.617 0.000 1.239 40 M CA 0.282 55.123 55.300 -0.766 0.000 1.114 40 M CB 1.373 33.212 32.600 -1.269 0.000 1.641 40 M HN 0.574 nan 8.290 nan 0.000 0.453 41 V N 2.797 122.565 119.914 -0.244 0.000 2.908 41 V HA 0.521 4.640 4.120 -0.001 0.000 0.240 41 V C 0.319 176.547 176.094 0.223 0.000 1.117 41 V CA 0.846 63.139 62.300 -0.012 0.000 1.133 41 V CB 0.066 31.876 31.823 -0.021 0.000 0.857 41 V HN 0.903 nan 8.190 nan 0.000 0.478 42 A N -1.120 121.825 122.820 0.208 0.000 2.589 42 A HA 0.716 5.035 4.320 -0.001 0.000 0.296 42 A C -0.745 176.987 177.584 0.248 0.000 1.062 42 A CA -0.115 52.075 52.037 0.256 0.000 0.686 42 A CB 2.034 21.100 19.000 0.110 0.000 1.282 42 A HN 0.006 nan 8.150 nan 0.000 0.404 43 T N 0.316 115.030 114.554 0.267 0.000 2.993 43 T HA 0.634 4.983 4.350 -0.001 0.000 0.312 43 T C 0.105 174.904 174.700 0.166 0.000 1.115 43 T CA 0.361 62.607 62.100 0.242 0.000 1.027 43 T CB 1.160 70.284 68.868 0.426 0.000 1.116 43 T HN 1.716 nan 8.240 nan 0.000 0.464 44 G N 2.890 111.753 108.800 0.104 0.000 2.451 44 G HA2 0.636 4.595 3.960 -0.001 0.000 0.303 44 G HA3 0.636 4.595 3.960 -0.001 0.000 0.303 44 G C -0.427 174.516 174.900 0.072 0.000 1.166 44 G CA -0.682 44.448 45.100 0.050 0.000 0.884 44 G HN 0.828 nan 8.290 nan 0.000 0.514 45 I N 1.183 121.733 120.570 -0.033 0.000 2.287 45 I HA 0.177 4.347 4.170 -0.001 0.000 0.290 45 I C 0.423 176.465 176.117 -0.125 0.000 1.069 45 I CA -0.423 60.796 61.300 -0.136 0.000 1.237 45 I CB 0.810 38.500 38.000 -0.516 0.000 1.418 45 I HN 0.366 nan 8.210 nan 0.000 0.481 46 C N 6.115 125.405 119.300 -0.016 0.000 2.398 46 C HA 0.341 4.800 4.460 -0.001 0.000 0.364 46 C C 2.067 177.074 174.990 0.028 0.000 1.219 46 C CA -0.560 58.476 59.018 0.029 0.000 2.312 46 C CB 1.256 29.061 27.740 0.109 0.000 2.428 46 C HN 0.936 nan 8.230 nan 0.000 0.564 47 R N 2.077 122.556 120.500 -0.035 0.000 2.152 47 R HA -0.051 4.288 4.340 -0.001 0.000 0.232 47 R C 2.099 178.205 176.300 -0.324 0.000 1.117 47 R CA 2.289 58.290 56.100 -0.165 0.000 0.981 47 R CB -0.614 29.574 30.300 -0.186 0.000 0.870 47 R HN 0.844 nan 8.270 nan 0.000 0.451 48 S N 0.714 116.351 115.700 -0.105 0.000 2.399 48 S HA -0.101 4.368 4.470 -0.001 0.000 0.231 48 S C 1.143 175.829 174.600 0.144 0.000 1.022 48 S CA 1.300 59.494 58.200 -0.010 0.000 0.983 48 S CB -0.239 62.952 63.200 -0.015 0.000 0.803 48 S HN 0.429 nan 8.310 nan 0.000 0.480 49 D N 1.317 121.888 120.400 0.286 0.000 2.097 49 D HA -0.116 4.523 4.640 -0.001 0.000 0.197 49 D C 1.676 178.240 176.300 0.441 0.000 0.984 49 D CA 1.181 55.417 54.000 0.393 0.000 0.826 49 D CB -0.466 40.737 40.800 0.671 0.000 0.973 49 D HN 0.338 nan 8.370 nan 0.000 0.460 50 D N -0.160 120.518 120.400 0.463 0.000 2.149 50 D HA -0.180 4.460 4.640 -0.001 0.000 0.198 50 D C 1.852 178.291 176.300 0.233 0.000 0.990 50 D CA 1.071 55.317 54.000 0.409 0.000 0.839 50 D CB 0.057 41.030 40.800 0.287 0.000 0.948 50 D HN 0.146 nan 8.370 nan 0.000 0.460 51 H N -0.681 118.477 119.070 0.147 0.000 2.421 51 H HA -0.038 4.518 4.556 -0.001 0.000 0.298 51 H C 2.263 177.605 175.328 0.025 0.000 1.087 51 H CA 0.964 57.059 56.048 0.077 0.000 1.330 51 H CB -0.481 29.325 29.762 0.073 0.000 1.388 51 H HN 0.133 nan 8.280 nan 0.000 0.526 52 V N 0.015 119.993 119.914 0.107 0.000 2.427 52 V HA -0.167 3.952 4.120 -0.001 0.000 0.248 52 V C 2.660 178.714 176.094 -0.067 0.000 1.051 52 V CA 1.089 63.362 62.300 -0.044 0.000 1.048 52 V CB -0.621 31.049 31.823 -0.255 0.000 0.666 52 V HN 0.187 nan 8.190 nan 0.000 0.456 53 V N 1.053 120.929 119.914 -0.064 0.000 2.261 53 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 53 V C 2.693 178.743 176.094 -0.073 0.000 1.047 53 V CA 2.393 64.598 62.300 -0.159 0.000 1.015 53 V CB -0.762 30.915 31.823 -0.243 0.000 0.642 53 V HN 0.756 nan 8.190 nan 0.000 0.446 54 S N -0.086 115.622 115.700 0.012 0.000 2.481 54 S HA 0.119 4.588 4.470 -0.001 0.000 0.231 54 S C 1.698 176.305 174.600 0.012 0.000 0.996 54 S CA 1.141 59.359 58.200 0.029 0.000 0.942 54 S CB 0.264 63.519 63.200 0.093 0.000 0.768 54 S HN 1.304 nan 8.310 nan 0.000 0.520 55 G N -0.164 108.640 108.800 0.006 0.000 2.175 55 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.244 55 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.244 55 G C 0.786 175.678 174.900 -0.012 0.000 0.982 55 G CA 0.573 45.668 45.100 -0.008 0.000 0.641 55 G HN 0.491 nan 8.290 nan 0.000 0.527 56 T N -0.411 114.136 114.554 -0.012 0.000 2.777 56 T HA 0.084 4.433 4.350 -0.001 0.000 0.266 56 T C 0.942 175.587 174.700 -0.091 0.000 1.040 56 T CA 1.529 63.565 62.100 -0.108 0.000 1.141 56 T CB -0.000 68.681 68.868 -0.311 0.000 0.868 56 T HN 0.482 nan 8.240 nan 0.000 0.444 57 L N 2.472 123.698 121.223 0.004 0.000 2.280 57 L HA 0.487 4.827 4.340 -0.001 0.000 0.287 57 L C -0.790 176.106 176.870 0.044 0.000 1.023 57 L CA -0.593 54.274 54.840 0.046 0.000 0.819 57 L CB 1.076 43.226 42.059 0.150 0.000 1.212 57 L HN -0.145 nan 8.230 nan 0.000 0.420 58 V N 4.687 124.619 119.914 0.031 0.000 2.498 58 V HA 0.588 4.707 4.120 -0.001 0.000 0.279 58 V C 0.392 176.511 176.094 0.042 0.000 1.048 58 V CA -0.078 62.235 62.300 0.021 0.000 0.967 58 V CB 1.113 32.940 31.823 0.006 0.000 0.988 58 V HN 0.900 nan 8.190 nan 0.000 0.473 59 T N 5.842 120.409 114.554 0.023 0.000 2.942 59 T HA 0.461 4.811 4.350 -0.001 0.000 0.327 59 T C -2.991 171.667 174.700 -0.069 0.000 1.360 59 T CA -1.094 61.023 62.100 0.029 0.000 1.055 59 T CB 2.108 71.070 68.868 0.158 0.000 1.261 59 T HN 0.441 nan 8.240 nan 0.000 0.485 60 P HA 0.313 nan 4.420 nan 0.000 0.263 60 P C -0.757 176.354 177.300 -0.315 0.000 1.195 60 P CA -0.061 62.795 63.100 -0.406 0.000 0.762 60 P CB 0.224 31.348 31.700 -0.960 0.000 0.799 61 L N 5.110 126.281 121.223 -0.086 0.000 2.332 61 L HA 0.578 4.917 4.340 -0.001 0.000 0.269 61 L C -1.817 175.198 176.870 0.242 0.000 1.016 61 L CA -2.403 52.476 54.840 0.065 0.000 0.809 61 L CB 1.152 43.225 42.059 0.024 0.000 1.280 61 L HN 0.245 nan 8.230 nan 0.000 0.447 62 P HA 0.218 nan 4.420 nan 0.000 0.274 62 P C -1.027 176.286 177.300 0.021 0.000 1.237 62 P CA -0.170 62.942 63.100 0.021 0.000 0.793 62 P CB 2.257 33.865 31.700 -0.153 0.000 0.977 63 V N 1.969 121.815 119.914 -0.114 0.000 3.147 63 V HA 0.410 4.529 4.120 -0.001 0.000 0.306 63 V C -0.860 175.140 176.094 -0.156 0.000 1.209 63 V CA -1.100 61.160 62.300 -0.067 0.000 1.023 63 V CB 2.303 34.114 31.823 -0.019 0.000 1.059 63 V HN 0.343 nan 8.190 nan 0.000 0.435 64 I N 5.033 125.497 120.570 -0.177 0.000 2.287 64 I HA 0.566 4.735 4.170 -0.001 0.000 0.290 64 I C 0.810 176.885 176.117 -0.071 0.000 1.069 64 I CA 0.074 61.244 61.300 -0.217 0.000 1.237 64 I CB 1.191 38.842 38.000 -0.581 0.000 1.418 64 I HN 0.826 nan 8.210 nan 0.000 0.481 65 A N 4.892 127.686 122.820 -0.044 0.000 2.372 65 A HA 0.838 5.157 4.320 -0.001 0.000 0.271 65 A C 0.638 177.931 177.584 -0.485 0.000 1.470 65 A CA 0.221 52.107 52.037 -0.250 0.000 0.827 65 A CB -0.198 18.615 19.000 -0.311 0.000 1.405 65 A HN 0.972 nan 8.150 nan 0.000 0.536 66 G N -1.938 106.401 108.800 -0.768 0.000 3.209 66 G HA2 0.215 4.174 3.960 -0.001 0.000 0.686 66 G HA3 0.215 4.174 3.960 -0.001 0.000 0.686 66 G C -0.255 174.602 174.900 -0.072 0.000 1.065 66 G CA 0.364 44.816 45.100 -1.081 0.000 0.812 66 G HN 2.144 nan 8.290 nan 0.000 0.573 67 H N 0.181 119.186 119.070 -0.108 0.000 3.787 67 H HA 0.283 4.838 4.556 -0.001 0.000 0.262 67 H C 0.293 175.656 175.328 0.059 0.000 1.181 67 H CA 0.425 56.460 56.048 -0.022 0.000 1.159 67 H CB 0.816 30.493 29.762 -0.142 0.000 1.563 67 H HN 0.544 nan 8.280 nan 0.000 0.699 68 E N 1.588 121.511 120.200 -0.462 0.000 2.042 68 E HA 0.600 4.950 4.350 -0.001 0.000 0.260 68 E C -0.849 175.734 176.600 -0.028 0.000 0.975 68 E CA -0.347 55.945 56.400 -0.180 0.000 0.799 68 E CB 0.462 30.039 29.700 -0.204 0.000 1.131 68 E HN 0.540 nan 8.360 nan 0.000 0.423 69 A N 2.573 125.405 122.820 0.020 0.000 2.515 69 A HA 0.924 5.243 4.320 -0.001 0.000 0.299 69 A C -1.619 175.976 177.584 0.020 0.000 1.179 69 A CA -0.220 51.839 52.037 0.037 0.000 0.656 69 A CB 1.483 20.506 19.000 0.038 0.000 1.306 69 A HN 0.530 nan 8.150 nan 0.000 0.459 70 A N -1.194 121.629 122.820 0.005 0.000 2.547 70 A HA 0.892 5.211 4.320 -0.001 0.000 0.297 70 A C -0.191 177.362 177.584 -0.051 0.000 1.056 70 A CA 0.244 52.272 52.037 -0.016 0.000 0.688 70 A CB 1.185 20.180 19.000 -0.007 0.000 1.282 70 A HN 2.535 nan 8.150 nan 0.000 0.400 71 G N -0.182 108.578 108.800 -0.066 0.000 2.706 71 G HA2 0.625 4.584 3.960 -0.001 0.000 0.307 71 G HA3 0.625 4.584 3.960 -0.001 0.000 0.307 71 G C -1.633 173.221 174.900 -0.076 0.000 1.307 71 G CA -0.554 44.480 45.100 -0.109 0.000 0.790 71 G HN 0.766 nan 8.290 nan 0.000 0.503 72 I N 0.494 121.010 120.570 -0.090 0.000 2.474 72 I HA 0.349 4.518 4.170 -0.001 0.000 0.294 72 I C 0.038 176.133 176.117 -0.038 0.000 1.005 72 I CA -0.983 60.286 61.300 -0.052 0.000 1.113 72 I CB 2.286 40.258 38.000 -0.046 0.000 1.289 72 I HN 0.145 nan 8.210 nan 0.000 0.436 73 V N 6.062 125.967 119.914 -0.016 0.000 2.529 73 V HA -0.022 4.097 4.120 -0.001 0.000 0.292 73 V C 1.263 177.369 176.094 0.021 0.000 1.028 73 V CA 0.276 62.576 62.300 0.001 0.000 1.074 73 V CB 0.856 32.680 31.823 0.001 0.000 0.958 73 V HN 0.859 nan 8.190 nan 0.000 0.481 74 E N 3.296 123.526 120.200 0.050 0.000 2.127 74 E HA 0.022 4.371 4.350 -0.001 0.000 0.191 74 E C 0.709 177.332 176.600 0.037 0.000 0.964 74 E CA 1.086 57.534 56.400 0.081 0.000 0.832 74 E CB 0.794 30.603 29.700 0.183 0.000 0.790 74 E HN 0.839 nan 8.360 nan 0.000 0.465 75 S N -0.330 115.384 115.700 0.023 0.000 2.587 75 S HA 0.534 5.003 4.470 -0.001 0.000 0.269 75 S C -0.623 173.972 174.600 -0.009 0.000 1.154 75 S CA -0.833 57.367 58.200 -0.000 0.000 0.824 75 S CB 0.851 64.044 63.200 -0.011 0.000 1.118 75 S HN 0.244 nan 8.310 nan 0.000 0.462 76 I N -0.523 120.035 120.570 -0.021 0.000 2.689 76 I HA 0.917 5.086 4.170 -0.001 0.000 0.299 76 I C 0.432 176.519 176.117 -0.050 0.000 1.059 76 I CA -1.108 60.173 61.300 -0.031 0.000 1.055 76 I CB 1.607 39.589 38.000 -0.030 0.000 1.243 76 I HN 0.869 nan 8.210 nan 0.000 0.425 77 G N 2.413 111.173 108.800 -0.066 0.000 2.616 77 G HA2 0.264 4.223 3.960 -0.001 0.000 0.268 77 G HA3 0.264 4.223 3.960 -0.001 0.000 0.268 77 G C -0.560 174.258 174.900 -0.137 0.000 1.213 77 G CA -0.502 44.543 45.100 -0.091 0.000 0.926 77 G HN 0.878 nan 8.290 nan 0.000 0.523 78 E N -0.987 119.122 120.200 -0.153 0.000 2.442 78 E HA 0.353 4.703 4.350 -0.001 0.000 0.262 78 E C 1.411 177.801 176.600 -0.350 0.000 1.004 78 E CA 1.353 57.643 56.400 -0.182 0.000 0.928 78 E CB 0.186 29.800 29.700 -0.142 0.000 0.937 78 E HN 1.031 nan 8.360 nan 0.000 0.446 79 G N 2.435 111.069 108.800 -0.276 0.000 2.225 79 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.254 79 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.254 79 G C 0.220 175.001 174.900 -0.198 0.000 0.988 79 G CA 0.094 44.997 45.100 -0.327 0.000 0.625 79 G HN 0.556 nan 8.290 nan 0.000 0.527 80 V N 1.974 121.786 119.914 -0.171 0.000 2.599 80 V HA 0.401 4.520 4.120 -0.001 0.000 0.300 80 V C 1.690 177.787 176.094 0.005 0.000 1.034 80 V CA 1.721 64.006 62.300 -0.024 0.000 1.115 80 V CB 1.237 33.043 31.823 -0.029 0.000 0.934 80 V HN 0.891 nan 8.190 nan 0.000 0.485 81 T N -1.545 113.033 114.554 0.041 0.000 2.986 81 T HA -0.022 4.328 4.350 -0.001 0.000 0.264 81 T C 1.269 175.981 174.700 0.020 0.000 0.964 81 T CA 0.467 62.582 62.100 0.025 0.000 0.895 81 T CB 0.144 69.033 68.868 0.035 0.000 1.163 81 T HN 0.707 nan 8.240 nan 0.000 0.517 82 T N 0.969 115.536 114.554 0.023 0.000 3.081 82 T HA 0.443 4.792 4.350 -0.001 0.000 0.250 82 T C 0.609 175.314 174.700 0.010 0.000 1.100 82 T CA 0.382 62.492 62.100 0.015 0.000 1.038 82 T CB -0.367 68.510 68.868 0.016 0.000 0.962 82 T HN 0.645 nan 8.240 nan 0.000 0.516 83 V N -2.491 117.427 119.914 0.007 0.000 3.188 83 V HA 0.876 4.995 4.120 -0.001 0.000 0.305 83 V C -1.293 174.801 176.094 -0.000 0.000 1.232 83 V CA -1.753 60.549 62.300 0.003 0.000 1.043 83 V CB 2.115 33.939 31.823 0.002 0.000 1.068 83 V HN 0.141 nan 8.190 nan 0.000 0.439 84 R N 0.756 121.255 120.500 -0.001 0.000 2.774 84 R HA 0.699 5.039 4.340 -0.001 0.000 0.272 84 R C -3.071 173.228 176.300 -0.002 0.000 1.000 84 R CA -2.002 54.096 56.100 -0.003 0.000 0.906 84 R CB 2.630 32.929 30.300 -0.003 0.000 1.227 84 R HN 0.561 nan 8.270 nan 0.000 0.468 85 P HA 0.020 nan 4.420 nan 0.000 0.262 85 P C 0.342 177.643 177.300 0.002 0.000 1.182 85 P CA 1.217 64.319 63.100 0.002 0.000 0.761 85 P CB 0.595 32.296 31.700 0.002 0.000 0.795 86 G N 1.960 110.762 108.800 0.003 0.000 2.234 86 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.235 86 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.235 86 G C 0.020 174.919 174.900 -0.002 0.000 0.997 86 G CA -0.288 44.813 45.100 0.001 0.000 0.623 86 G HN 0.499 nan 8.290 nan 0.000 0.514 87 D N 1.408 121.806 120.400 -0.003 0.000 2.399 87 D HA 0.411 5.050 4.640 -0.001 0.000 0.241 87 D C 0.756 177.052 176.300 -0.008 0.000 1.133 87 D CA 0.336 54.334 54.000 -0.004 0.000 0.890 87 D CB 0.675 41.473 40.800 -0.002 0.000 1.201 87 D HN 0.356 nan 8.370 nan 0.000 0.432 88 K N 0.694 121.090 120.400 -0.007 0.000 2.276 88 K HA 0.416 4.735 4.320 -0.001 0.000 0.283 88 K C -0.224 176.371 176.600 -0.009 0.000 1.044 88 K CA -0.598 55.683 56.287 -0.010 0.000 0.944 88 K CB 1.084 33.580 32.500 -0.006 0.000 1.012 88 K HN 0.240 nan 8.250 nan 0.000 0.472 89 V N 0.005 119.910 119.914 -0.015 0.000 3.130 89 V HA 0.631 4.750 4.120 -0.001 0.000 0.310 89 V C -0.653 175.435 176.094 -0.011 0.000 1.158 89 V CA -1.150 61.144 62.300 -0.011 0.000 1.029 89 V CB 1.812 33.628 31.823 -0.012 0.000 1.057 89 V HN 0.613 nan 8.190 nan 0.000 0.436 90 I N 2.388 122.956 120.570 -0.004 0.000 2.447 90 I HA 0.507 4.676 4.170 -0.001 0.000 0.287 90 I C -2.662 173.452 176.117 -0.006 0.000 1.023 90 I CA -2.104 59.197 61.300 0.002 0.000 1.083 90 I CB 2.940 40.952 38.000 0.020 0.000 1.245 90 I HN 0.518 nan 8.210 nan 0.000 0.434 91 P HA 0.181 nan 4.420 nan 0.000 0.271 91 P C -0.951 176.332 177.300 -0.029 0.000 1.216 91 P CA -0.089 63.009 63.100 -0.004 0.000 0.776 91 P CB 0.533 32.244 31.700 0.018 0.000 0.881 92 L N 4.443 125.622 121.223 -0.073 0.000 2.283 92 L HA 0.309 4.648 4.340 -0.001 0.000 0.281 92 L C 1.553 178.309 176.870 -0.190 0.000 1.033 92 L CA -0.676 54.045 54.840 -0.199 0.000 0.848 92 L CB 0.206 42.146 42.059 -0.197 0.000 1.226 92 L HN 0.392 nan 8.230 nan 0.000 0.429 93 F N 0.491 120.308 119.950 -0.221 0.000 2.216 93 F HA -0.034 4.492 4.527 -0.001 0.000 0.300 93 F C 0.829 176.512 175.800 -0.195 0.000 1.085 93 F CA 0.335 58.214 58.000 -0.202 0.000 1.326 93 F CB -0.556 38.335 39.000 -0.181 0.000 1.027 93 F HN 0.247 nan 8.300 nan 0.000 0.497 94 T N 4.214 118.421 114.554 -0.578 0.000 2.788 94 T HA 0.362 4.712 4.350 -0.001 0.000 0.296 94 T C -2.462 172.069 174.700 -0.283 0.000 1.009 94 T CA -1.498 60.384 62.100 -0.363 0.000 0.949 94 T CB 1.684 70.299 68.868 -0.421 0.000 0.946 94 T HN -0.076 nan 8.240 nan 0.000 0.453 95 P HA 0.218 nan 4.420 nan 0.000 0.275 95 P C -0.641 176.600 177.300 -0.098 0.000 1.266 95 P CA -0.532 62.490 63.100 -0.130 0.000 0.793 95 P CB 0.742 32.376 31.700 -0.110 0.000 1.074 96 Q N -0.184 119.574 119.800 -0.069 0.000 3.484 96 Q HA 0.203 4.542 4.340 -0.001 0.000 0.255 96 Q C 0.797 176.774 176.000 -0.037 0.000 0.909 96 Q CA -0.345 55.436 55.803 -0.037 0.000 0.774 96 Q CB -0.304 28.428 28.738 -0.010 0.000 1.431 96 Q HN 0.597 nan 8.270 nan 0.000 0.423 97 C N -0.116 119.155 119.300 -0.049 0.000 2.419 97 C HA 0.188 4.647 4.460 -0.001 0.000 0.283 97 C C 1.725 176.694 174.990 -0.036 0.000 1.373 97 C CA 0.900 59.888 59.018 -0.050 0.000 1.781 97 C CB -1.208 26.495 27.740 -0.062 0.000 1.886 97 C HN 0.989 nan 8.230 nan 0.000 0.520 98 G N 0.544 109.332 108.800 -0.020 0.000 2.196 98 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.268 98 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.268 98 G C 0.803 175.697 174.900 -0.010 0.000 0.975 98 G CA 1.008 46.103 45.100 -0.008 0.000 0.648 98 G HN 0.680 nan 8.290 nan 0.000 0.538 99 K N -0.796 119.593 120.400 -0.019 0.000 2.450 99 K HA 0.266 4.585 4.320 -0.001 0.000 0.206 99 K C 1.595 178.187 176.600 -0.015 0.000 1.148 99 K CA 0.372 56.648 56.287 -0.018 0.000 1.014 99 K CB 0.521 33.002 32.500 -0.030 0.000 0.966 99 K HN 0.646 nan 8.250 nan 0.000 0.566 100 C N -0.302 118.988 119.300 -0.018 0.000 2.470 100 C HA 0.374 4.834 4.460 -0.001 0.000 0.350 100 C C 1.786 176.780 174.990 0.007 0.000 1.341 100 C CA -0.868 58.141 59.018 -0.015 0.000 2.440 100 C CB 1.107 28.827 27.740 -0.033 0.000 2.295 100 C HN 0.417 nan 8.230 nan 0.000 0.645 101 R N 0.051 120.558 120.500 0.011 0.000 2.105 101 R HA -0.079 4.260 4.340 -0.001 0.000 0.239 101 R C 1.787 178.126 176.300 0.065 0.000 1.135 101 R CA 1.965 58.088 56.100 0.038 0.000 0.967 101 R CB -0.324 29.995 30.300 0.031 0.000 0.861 101 R HN 0.793 nan 8.270 nan 0.000 0.442 102 V N -0.654 119.280 119.914 0.034 0.000 2.379 102 V HA -0.256 3.863 4.120 -0.001 0.000 0.245 102 V C 2.393 178.536 176.094 0.081 0.000 1.044 102 V CA 1.453 63.782 62.300 0.048 0.000 1.036 102 V CB -0.357 31.474 31.823 0.013 0.000 0.664 102 V HN 0.505 nan 8.190 nan 0.000 0.453 103 C N -0.103 119.224 119.300 0.044 0.000 2.411 103 C HA -0.153 4.306 4.460 -0.001 0.000 0.279 103 C C 2.728 177.756 174.990 0.063 0.000 1.288 103 C CA 1.095 60.140 59.018 0.045 0.000 1.764 103 C CB -0.960 26.788 27.740 0.014 0.000 1.974 103 C HN 0.515 nan 8.230 nan 0.000 0.498 104 K N -0.805 119.633 120.400 0.064 0.000 2.296 104 K HA -0.044 4.275 4.320 -0.001 0.000 0.200 104 K C 0.940 177.584 176.600 0.074 0.000 1.048 104 K CA 0.242 56.562 56.287 0.055 0.000 0.966 104 K CB -0.150 32.374 32.500 0.039 0.000 0.754 104 K HN 0.587 nan 8.250 nan 0.000 0.466 105 H N 1.269 120.350 119.070 0.017 0.000 2.764 105 H HA 0.030 4.586 4.556 -0.001 0.000 0.341 105 H C -1.969 173.373 175.328 0.025 0.000 1.072 105 H CA -1.749 54.311 56.048 0.020 0.000 1.444 105 H CB 1.554 31.329 29.762 0.022 0.000 1.458 105 H HN -0.084 nan 8.280 nan 0.000 0.572 106 P HA -0.110 nan 4.420 nan 0.000 0.218 106 P C 0.608 177.993 177.300 0.142 0.000 1.149 106 P CA 1.168 64.250 63.100 -0.031 0.000 0.817 106 P CB 0.542 32.169 31.700 -0.122 0.000 0.785 107 E N -0.863 119.590 120.200 0.422 0.000 2.489 107 E HA 0.189 4.539 4.350 -0.001 0.000 0.204 107 E C 1.248 177.974 176.600 0.211 0.000 1.006 107 E CA 0.080 56.649 56.400 0.282 0.000 0.936 107 E CB 0.072 29.923 29.700 0.252 0.000 1.002 107 E HN 0.147 nan 8.360 nan 0.000 0.488 108 G N 2.144 111.097 108.800 0.254 0.000 2.476 108 G HA2 0.198 4.158 3.960 -0.001 0.000 0.269 108 G HA3 0.198 4.158 3.960 -0.001 0.000 0.269 108 G C 0.593 175.558 174.900 0.107 0.000 1.195 108 G CA -0.243 44.894 45.100 0.062 0.000 0.843 108 G HN 0.145 nan 8.290 nan 0.000 0.545 109 N N -0.189 118.580 118.700 0.115 0.000 2.075 109 N HA 0.004 4.744 4.740 -0.001 0.000 0.226 109 N C -0.114 175.504 175.510 0.180 0.000 1.343 109 N CA -0.374 52.762 53.050 0.143 0.000 0.881 109 N CB 0.254 38.838 38.487 0.161 0.000 1.100 109 N HN 0.293 nan 8.380 nan 0.000 0.495 110 F N 3.692 123.643 119.950 0.001 0.000 2.661 110 F HA 0.319 4.845 4.527 -0.001 0.000 0.356 110 F C 0.730 176.519 175.800 -0.019 0.000 1.244 110 F CA -1.496 56.498 58.000 -0.010 0.000 1.290 110 F CB -0.957 38.036 39.000 -0.012 0.000 1.677 110 F HN 0.142 nan 8.300 nan 0.000 0.649 111 C N 4.850 124.086 119.300 -0.107 0.000 2.348 111 C HA -0.105 4.354 4.460 -0.001 0.000 0.391 111 C C 2.042 176.861 174.990 -0.286 0.000 1.463 111 C CA -0.179 58.745 59.018 -0.156 0.000 1.550 111 C CB -0.682 26.987 27.740 -0.118 0.000 2.539 111 C HN 0.837 nan 8.230 nan 0.000 0.588 112 L N 4.520 125.621 121.223 -0.202 0.000 2.549 112 L HA -0.028 4.311 4.340 -0.001 0.000 0.229 112 L C 2.159 178.913 176.870 -0.193 0.000 1.158 112 L CA 1.015 55.733 54.840 -0.205 0.000 0.842 112 L CB -0.512 41.477 42.059 -0.118 0.000 0.952 112 L HN 0.726 nan 8.230 nan 0.000 0.452 113 K N 0.646 120.939 120.400 -0.178 0.000 2.417 113 K HA 0.060 4.379 4.320 -0.001 0.000 0.196 113 K C 0.310 176.809 176.600 -0.167 0.000 1.023 113 K CA -0.129 56.071 56.287 -0.145 0.000 1.122 113 K CB -0.415 32.018 32.500 -0.112 0.000 0.850 113 K HN 0.494 nan 8.250 nan 0.000 0.521 114 N N 0.779 119.327 118.700 -0.254 0.000 2.340 114 N HA -0.104 4.635 4.740 -0.001 0.000 0.236 114 N C 0.088 175.508 175.510 -0.151 0.000 1.296 114 N CA 0.100 53.007 53.050 -0.239 0.000 0.896 114 N CB 0.477 38.704 38.487 -0.432 0.000 1.127 114 N HN -0.196 nan 8.380 nan 0.000 0.442 115 D N -0.435 119.915 120.400 -0.083 0.000 2.538 115 D HA 0.216 4.856 4.640 -0.001 0.000 0.231 115 D C 0.393 176.693 176.300 -0.000 0.000 1.229 115 D CA -0.139 53.838 54.000 -0.038 0.000 0.828 115 D CB 0.025 40.809 40.800 -0.027 0.000 1.035 115 D HN 0.536 nan 8.370 nan 0.000 0.495 116 L N -0.590 120.655 121.223 0.037 0.000 2.200 116 L HA 0.151 4.490 4.340 -0.001 0.000 0.200 116 L C 2.380 179.341 176.870 0.153 0.000 1.072 116 L CA 0.728 55.648 54.840 0.133 0.000 0.787 116 L CB -0.590 41.651 42.059 0.304 0.000 0.957 116 L HN -0.077 nan 8.230 nan 0.000 0.459 117 S N -0.084 115.721 115.700 0.175 0.000 2.348 117 S HA 0.016 4.485 4.470 -0.001 0.000 0.221 117 S C 0.901 175.542 174.600 0.069 0.000 1.033 117 S CA 1.240 59.527 58.200 0.146 0.000 1.010 117 S CB -0.117 63.155 63.200 0.119 0.000 0.891 117 S HN 0.248 nan 8.310 nan 0.000 0.442 118 M N 1.356 120.978 119.600 0.037 0.000 1.949 118 M HA 0.346 4.826 4.480 -0.001 0.000 0.234 118 M C -3.221 173.091 176.300 0.019 0.000 0.855 118 M CA -1.881 53.433 55.300 0.023 0.000 0.800 118 M CB 0.677 33.284 32.600 0.013 0.000 1.697 118 M HN -0.160 nan 8.290 nan 0.000 0.357 119 P HA 0.156 nan 4.420 nan 0.000 0.260 119 P C 0.239 177.550 177.300 0.019 0.000 1.185 119 P CA 0.283 63.401 63.100 0.030 0.000 0.763 119 P CB 0.672 32.402 31.700 0.050 0.000 0.776 120 R N 2.392 122.912 120.500 0.033 0.000 2.250 120 R HA 0.209 4.548 4.340 -0.001 0.000 0.194 120 R C 1.179 177.544 176.300 0.108 0.000 0.927 120 R CA 0.455 56.587 56.100 0.052 0.000 1.052 120 R CB 0.015 30.349 30.300 0.055 0.000 1.055 120 R HN 0.712 nan 8.270 nan 0.000 0.537 121 G N 2.432 111.310 108.800 0.131 0.000 2.272 121 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.280 121 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.280 121 G C 0.106 175.221 174.900 0.358 0.000 1.067 121 G CA 0.802 46.055 45.100 0.255 0.000 0.902 121 G HN 0.476 nan 8.290 nan 0.000 0.500 122 T N -3.700 110.964 114.554 0.183 0.000 2.716 122 T HA 0.807 5.156 4.350 -0.001 0.000 0.286 122 T C 0.612 175.215 174.700 -0.161 0.000 1.052 122 T CA -1.077 61.053 62.100 0.050 0.000 1.024 122 T CB 1.621 70.517 68.868 0.047 0.000 1.349 122 T HN 0.175 nan 8.240 nan 0.000 0.525 123 M N 1.185 120.604 119.600 -0.301 0.000 2.114 123 M HA 0.292 4.771 4.480 -0.001 0.000 0.293 123 M C 1.636 177.857 176.300 -0.132 0.000 1.201 123 M CA -0.505 54.621 55.300 -0.290 0.000 1.107 123 M CB 0.425 32.858 32.600 -0.279 0.000 1.405 123 M HN 0.707 nan 8.290 nan 0.000 0.486 124 Q N 1.211 120.948 119.800 -0.105 0.000 2.181 124 Q HA -0.178 4.161 4.340 -0.001 0.000 0.205 124 Q C 1.035 177.001 176.000 -0.057 0.000 0.980 124 Q CA 1.760 57.520 55.803 -0.071 0.000 0.862 124 Q CB -0.532 28.167 28.738 -0.064 0.000 0.905 124 Q HN 0.731 nan 8.270 nan 0.000 0.429 125 D N -1.397 118.968 120.400 -0.057 0.000 2.352 125 D HA 0.029 4.669 4.640 -0.001 0.000 0.232 125 D C 1.057 177.339 176.300 -0.030 0.000 1.055 125 D CA 0.844 54.821 54.000 -0.038 0.000 0.891 125 D CB -0.289 40.491 40.800 -0.033 0.000 0.897 125 D HN 0.284 nan 8.370 nan 0.000 0.529 126 G N -0.331 108.450 108.800 -0.031 0.000 2.176 126 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.253 126 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.253 126 G C 0.465 175.366 174.900 0.001 0.000 0.979 126 G CA 0.727 45.823 45.100 -0.007 0.000 0.641 126 G HN 0.883 nan 8.290 nan 0.000 0.530 127 T N -2.386 112.155 114.554 -0.022 0.000 2.927 127 T HA 0.770 5.120 4.350 -0.001 0.000 0.286 127 T C -0.078 174.607 174.700 -0.025 0.000 1.040 127 T CA 0.375 62.469 62.100 -0.010 0.000 1.010 127 T CB 2.218 71.078 68.868 -0.013 0.000 1.177 127 T HN 1.072 nan 8.240 nan 0.000 0.546 128 S N -0.862 114.859 115.700 0.036 0.000 2.537 128 S HA 0.475 4.945 4.470 -0.001 0.000 0.301 128 S C 0.575 175.240 174.600 0.107 0.000 1.092 128 S CA -0.957 57.337 58.200 0.155 0.000 1.048 128 S CB 0.896 64.221 63.200 0.208 0.000 1.053 128 S HN 0.670 nan 8.310 nan 0.000 0.501 129 R N 2.009 122.625 120.500 0.193 0.000 2.393 129 R HA 0.211 4.550 4.340 -0.001 0.000 0.244 129 R C -0.978 175.180 176.300 -0.237 0.000 0.920 129 R CA 0.177 56.219 56.100 -0.098 0.000 1.076 129 R CB -0.171 30.013 30.300 -0.194 0.000 1.119 129 R HN 0.480 nan 8.270 nan 0.000 0.524 130 F N 0.245 120.229 119.950 0.056 0.000 2.469 130 F HA 0.384 4.910 4.527 -0.001 0.000 0.332 130 F C 0.483 176.280 175.800 -0.006 0.000 1.103 130 F CA -0.538 57.449 58.000 -0.022 0.000 0.979 130 F CB 2.013 40.939 39.000 -0.125 0.000 1.137 130 F HN -0.323 nan 8.300 nan 0.000 0.463 131 T N 1.777 116.466 114.554 0.224 0.000 2.886 131 T HA 0.539 4.888 4.350 -0.001 0.000 0.292 131 T C -1.557 173.231 174.700 0.147 0.000 1.012 131 T CA -0.668 61.520 62.100 0.147 0.000 0.982 131 T CB 1.647 70.579 68.868 0.107 0.000 1.018 131 T HN 0.774 nan 8.240 nan 0.000 0.451 132 C N 3.784 123.180 119.300 0.159 0.000 2.752 132 C HA 0.584 5.044 4.460 -0.001 0.000 0.360 132 C C 0.314 175.474 174.990 0.283 0.000 1.081 132 C CA -0.557 58.587 59.018 0.210 0.000 1.272 132 C CB 0.020 27.865 27.740 0.175 0.000 1.754 132 C HN 1.089 nan 8.230 nan 0.000 0.483 133 R N 3.902 124.531 120.500 0.214 0.000 3.525 133 R HA -0.190 4.149 4.340 -0.001 0.000 0.276 133 R C 1.206 177.575 176.300 0.115 0.000 1.116 133 R CA 1.184 57.372 56.100 0.147 0.000 0.745 133 R CB -1.939 28.431 30.300 0.116 0.000 1.185 133 R HN 2.137 nan 8.270 nan 0.000 0.454 134 G N -0.472 108.391 108.800 0.106 0.000 2.184 134 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.264 134 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.264 134 G C 0.021 174.977 174.900 0.093 0.000 0.975 134 G CA 1.047 46.196 45.100 0.082 0.000 0.642 134 G HN 0.444 nan 8.290 nan 0.000 0.536 135 K N 1.068 121.549 120.400 0.135 0.000 2.164 135 K HA 0.563 4.882 4.320 -0.001 0.000 0.258 135 K C -2.906 173.765 176.600 0.117 0.000 0.951 135 K CA -2.264 54.103 56.287 0.134 0.000 0.844 135 K CB 2.438 35.053 32.500 0.192 0.000 1.099 135 K HN 0.010 nan 8.250 nan 0.000 0.435 136 P HA 0.125 nan 4.420 nan 0.000 0.271 136 P C -0.516 176.777 177.300 -0.012 0.000 1.216 136 P CA -0.036 63.085 63.100 0.034 0.000 0.771 136 P CB 0.451 32.147 31.700 -0.006 0.000 0.864 137 I N 3.182 123.757 120.570 0.008 0.000 2.441 137 I HA 0.273 4.442 4.170 -0.001 0.000 0.295 137 I C 0.909 177.024 176.117 -0.004 0.000 0.994 137 I CA -0.843 60.422 61.300 -0.059 0.000 1.144 137 I CB 0.781 38.704 38.000 -0.129 0.000 1.314 137 I HN 0.424 nan 8.210 nan 0.000 0.445 138 H N 4.455 123.577 119.070 0.088 0.000 2.771 138 H HA 0.185 4.740 4.556 -0.001 0.000 0.364 138 H C 0.204 175.654 175.328 0.204 0.000 1.133 138 H CA 0.431 56.585 56.048 0.176 0.000 1.423 138 H CB 0.585 30.423 29.762 0.127 0.000 1.425 138 H HN 0.407 nan 8.280 nan 0.000 0.606 139 H N 0.916 120.207 119.070 0.369 0.000 2.499 139 H HA 0.154 4.709 4.556 -0.001 0.000 0.352 139 H C -0.809 174.720 175.328 0.335 0.000 1.237 139 H CA -0.289 55.973 56.048 0.357 0.000 1.343 139 H CB 1.272 31.209 29.762 0.293 0.000 1.578 139 H HN 0.382 nan 8.280 nan 0.000 0.577 140 F N 1.780 121.868 119.950 0.230 0.000 2.539 140 F HA 0.192 4.719 4.527 -0.001 0.000 0.328 140 F C -0.070 175.796 175.800 0.110 0.000 1.148 140 F CA -0.959 57.108 58.000 0.113 0.000 0.940 140 F CB 0.043 39.066 39.000 0.039 0.000 1.194 140 F HN 0.571 nan 8.300 nan 0.000 0.438 141 L N 6.027 127.075 121.223 -0.292 0.000 3.839 141 L HA -0.266 4.074 4.340 -0.001 0.000 0.416 141 L C 1.168 177.988 176.870 -0.084 0.000 1.195 141 L CA 0.848 55.509 54.840 -0.297 0.000 0.946 141 L CB -2.043 39.667 42.059 -0.581 0.000 1.891 141 L HN 1.215 nan 8.230 nan 0.000 0.963 142 G N -1.041 107.772 108.800 0.021 0.000 2.203 142 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.263 142 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.263 142 G C 0.651 175.610 174.900 0.099 0.000 1.012 142 G CA 1.413 46.542 45.100 0.047 0.000 0.749 142 G HN 0.735 nan 8.290 nan 0.000 0.512 143 T N -5.036 109.601 114.554 0.139 0.000 3.361 143 T HA 0.482 4.831 4.350 -0.001 0.000 0.241 143 T C 1.125 175.949 174.700 0.206 0.000 0.998 143 T CA 1.066 63.251 62.100 0.141 0.000 1.215 143 T CB 0.263 69.195 68.868 0.106 0.000 1.196 143 T HN 1.323 nan 8.240 nan 0.000 0.376 144 S N 2.007 117.838 115.700 0.219 0.000 3.477 144 S HA -0.132 4.337 4.470 -0.001 0.000 0.426 144 S C 0.899 175.561 174.600 0.105 0.000 0.874 144 S CA 0.732 59.038 58.200 0.176 0.000 1.341 144 S CB -1.597 61.768 63.200 0.276 0.000 0.917 144 S HN 1.103 nan 8.310 nan 0.000 0.607 145 T N -2.294 112.272 114.554 0.020 0.000 3.060 145 T HA 0.253 4.603 4.350 -0.001 0.000 0.249 145 T C 0.412 175.209 174.700 0.161 0.000 1.079 145 T CA 0.014 62.129 62.100 0.024 0.000 1.013 145 T CB -0.126 68.751 68.868 0.015 0.000 0.975 145 T HN 0.321 nan 8.240 nan 0.000 0.518 146 F N 3.105 123.110 119.950 0.092 0.000 2.733 146 F HA 0.677 5.204 4.527 -0.001 0.000 0.344 146 F C 0.746 176.605 175.800 0.099 0.000 1.179 146 F CA -1.537 56.569 58.000 0.176 0.000 1.316 146 F CB -0.996 38.084 39.000 0.134 0.000 1.577 146 F HN 0.197 nan 8.300 nan 0.000 0.591 147 S N -0.372 115.360 115.700 0.054 0.000 2.537 147 S HA 0.277 4.746 4.470 -0.001 0.000 0.271 147 S C 0.565 174.972 174.600 -0.323 0.000 1.148 147 S CA -0.544 57.631 58.200 -0.042 0.000 0.868 147 S CB 1.363 64.571 63.200 0.013 0.000 1.115 147 S HN 0.384 nan 8.310 nan 0.000 0.461 148 Q N 0.944 120.612 119.800 -0.221 0.000 2.226 148 Q HA -0.000 4.339 4.340 -0.001 0.000 0.204 148 Q C -0.667 174.962 176.000 -0.618 0.000 0.975 148 Q CA 1.448 56.996 55.803 -0.425 0.000 0.866 148 Q CB 0.008 28.734 28.738 -0.020 0.000 0.915 148 Q HN 0.655 nan 8.270 nan 0.000 0.440 149 Y N -1.705 118.513 120.300 -0.137 0.000 2.492 149 Y HA 0.433 4.983 4.550 -0.001 0.000 0.346 149 Y C -0.151 175.779 175.900 0.050 0.000 0.997 149 Y CA -0.734 57.324 58.100 -0.070 0.000 1.025 149 Y CB 2.518 40.967 38.460 -0.019 0.000 1.263 149 Y HN -0.322 nan 8.280 nan 0.000 0.454 150 T N 1.439 116.096 114.554 0.172 0.000 2.865 150 T HA 0.783 5.132 4.350 -0.001 0.000 0.294 150 T C -1.920 172.825 174.700 0.075 0.000 1.119 150 T CA -0.561 61.654 62.100 0.193 0.000 1.007 150 T CB 1.284 70.266 68.868 0.191 0.000 1.225 150 T HN 0.329 nan 8.240 nan 0.000 0.515 151 V N 3.215 123.139 119.914 0.017 0.000 2.483 151 V HA 0.717 4.836 4.120 -0.001 0.000 0.297 151 V C -0.179 175.953 176.094 0.062 0.000 1.027 151 V CA -0.692 61.608 62.300 0.001 0.000 0.855 151 V CB 1.304 33.080 31.823 -0.078 0.000 0.995 151 V HN 0.820 nan 8.190 nan 0.000 0.424 152 V N 0.597 120.529 119.914 0.030 0.000 2.914 152 V HA 0.687 4.806 4.120 -0.001 0.000 0.314 152 V C -0.365 175.724 176.094 -0.009 0.000 1.084 152 V CA -0.802 61.510 62.300 0.021 0.000 0.963 152 V CB 2.174 34.015 31.823 0.031 0.000 1.025 152 V HN 0.714 nan 8.190 nan 0.000 0.432 153 D N 1.900 122.285 120.400 -0.024 0.000 2.382 153 D HA 0.072 4.711 4.640 -0.001 0.000 0.240 153 D C 0.955 177.253 176.300 -0.004 0.000 1.146 153 D CA 0.550 54.538 54.000 -0.020 0.000 0.897 153 D CB 1.884 42.660 40.800 -0.040 0.000 1.197 153 D HN 0.955 nan 8.370 nan 0.000 0.432 154 E N 1.439 121.651 120.200 0.021 0.000 2.097 154 E HA -0.208 4.141 4.350 -0.001 0.000 0.196 154 E C 1.940 178.540 176.600 -0.001 0.000 1.000 154 E CA 1.070 57.486 56.400 0.027 0.000 0.804 154 E CB -0.064 29.683 29.700 0.078 0.000 0.740 154 E HN 0.622 nan 8.360 nan 0.000 0.454 155 I N -1.784 118.774 120.570 -0.021 0.000 3.241 155 I HA -0.015 4.155 4.170 -0.001 0.000 0.280 155 I C 1.028 177.117 176.117 -0.047 0.000 1.320 155 I CA 0.744 62.021 61.300 -0.037 0.000 1.413 155 I CB 0.210 38.177 38.000 -0.054 0.000 1.060 155 I HN -0.107 nan 8.210 nan 0.000 0.500 156 S N 0.613 116.288 115.700 -0.042 0.000 2.574 156 S HA 0.394 4.863 4.470 -0.001 0.000 0.242 156 S C -0.006 174.569 174.600 -0.040 0.000 0.982 156 S CA -0.260 57.909 58.200 -0.052 0.000 0.977 156 S CB 0.444 63.619 63.200 -0.043 0.000 0.814 156 S HN 0.354 nan 8.310 nan 0.000 0.464 157 V N 0.853 120.749 119.914 -0.031 0.000 3.012 157 V HA 0.866 4.985 4.120 -0.001 0.000 0.307 157 V C -1.772 174.313 176.094 -0.015 0.000 1.166 157 V CA -0.686 61.601 62.300 -0.021 0.000 0.974 157 V CB 1.946 33.764 31.823 -0.009 0.000 1.040 157 V HN 0.192 nan 8.190 nan 0.000 0.428 158 A N 5.183 127.996 122.820 -0.011 0.000 2.343 158 A HA 0.742 5.061 4.320 -0.001 0.000 0.316 158 A C -0.627 176.958 177.584 0.002 0.000 1.104 158 A CA -0.750 51.286 52.037 -0.002 0.000 0.768 158 A CB 1.397 20.399 19.000 0.004 0.000 1.213 158 A HN 0.961 nan 8.150 nan 0.000 0.456 159 K N 2.924 123.327 120.400 0.005 0.000 2.322 159 K HA 0.525 4.845 4.320 -0.001 0.000 0.283 159 K C -0.397 176.208 176.600 0.008 0.000 1.042 159 K CA -0.186 56.103 56.287 0.005 0.000 0.958 159 K CB 0.222 32.725 32.500 0.005 0.000 0.984 159 K HN 0.707 nan 8.250 nan 0.000 0.473 160 I N -0.698 119.877 120.570 0.008 0.000 3.067 160 I HA 0.383 4.553 4.170 -0.001 0.000 0.312 160 I C -0.326 175.797 176.117 0.010 0.000 1.073 160 I CA -1.283 60.023 61.300 0.012 0.000 1.016 160 I CB 1.314 39.322 38.000 0.014 0.000 1.227 160 I HN 0.523 nan 8.210 nan 0.000 0.456 161 D N 2.004 122.411 120.400 0.013 0.000 2.583 161 D HA 0.012 4.652 4.640 -0.001 0.000 0.232 161 D C 1.047 177.352 176.300 0.008 0.000 1.128 161 D CA 0.778 54.784 54.000 0.010 0.000 0.859 161 D CB 1.630 42.438 40.800 0.014 0.000 1.169 161 D HN 0.747 nan 8.370 nan 0.000 0.481 162 A N 3.697 126.519 122.820 0.004 0.000 2.121 162 A HA 0.070 4.389 4.320 -0.001 0.000 0.218 162 A C 1.785 179.371 177.584 0.004 0.000 1.154 162 A CA 1.506 53.545 52.037 0.003 0.000 0.679 162 A CB -0.109 18.892 19.000 0.001 0.000 0.795 162 A HN 0.598 nan 8.150 nan 0.000 0.458 163 A N 0.052 122.874 122.820 0.004 0.000 2.387 163 A HA 0.428 4.747 4.320 -0.001 0.000 0.234 163 A C 0.971 178.565 177.584 0.016 0.000 1.253 163 A CA 0.408 52.447 52.037 0.005 0.000 0.894 163 A CB -0.429 18.569 19.000 -0.004 0.000 0.963 163 A HN 0.439 nan 8.150 nan 0.000 0.508 164 S N 1.846 117.561 115.700 0.026 0.000 2.564 164 S HA 0.403 4.873 4.470 -0.001 0.000 0.278 164 S C -2.750 171.876 174.600 0.043 0.000 1.333 164 S CA -1.172 57.059 58.200 0.052 0.000 1.048 164 S CB 0.287 63.519 63.200 0.053 0.000 0.900 164 S HN 0.283 nan 8.310 nan 0.000 0.505 165 P HA 0.244 nan 4.420 nan 0.000 0.274 165 P C 0.620 177.928 177.300 0.013 0.000 1.470 165 P CA -0.392 62.737 63.100 0.048 0.000 1.001 165 P CB 0.283 32.034 31.700 0.085 0.000 1.332 166 L N 2.392 123.619 121.223 0.006 0.000 2.127 166 L HA -0.185 4.155 4.340 -0.001 0.000 0.211 166 L C 2.321 179.188 176.870 -0.004 0.000 1.089 166 L CA 1.599 56.437 54.840 -0.005 0.000 0.757 166 L CB -0.674 41.385 42.059 0.000 0.000 0.899 166 L HN 0.383 nan 8.230 nan 0.000 0.434 167 E N 0.296 120.499 120.200 0.006 0.000 2.418 167 E HA -0.166 4.184 4.350 -0.001 0.000 0.197 167 E C 1.333 177.923 176.600 -0.018 0.000 1.026 167 E CA 0.809 57.214 56.400 0.009 0.000 0.862 167 E CB 0.085 29.796 29.700 0.019 0.000 0.799 167 E HN 0.446 nan 8.360 nan 0.000 0.518 168 K N 0.691 121.059 120.400 -0.055 0.000 2.312 168 K HA 0.079 4.398 4.320 -0.001 0.000 0.206 168 K C 2.306 178.754 176.600 -0.254 0.000 1.121 168 K CA 1.157 57.362 56.287 -0.136 0.000 0.923 168 K CB -0.510 31.906 32.500 -0.140 0.000 1.162 168 K HN 0.156 nan 8.250 nan 0.000 0.478 169 V N 1.244 120.999 119.914 -0.265 0.000 3.330 169 V HA -0.176 3.944 4.120 -0.001 0.000 0.273 169 V C 2.393 178.420 176.094 -0.113 0.000 1.179 169 V CA 1.364 63.504 62.300 -0.267 0.000 1.174 169 V CB -2.080 29.629 31.823 -0.190 0.000 0.794 169 V HN 0.328 nan 8.190 nan 0.000 0.527 170 C N -0.414 118.849 119.300 -0.062 0.000 2.422 170 C HA 0.001 4.461 4.460 -0.001 0.000 0.279 170 C C 2.411 177.417 174.990 0.026 0.000 1.305 170 C CA 0.503 59.521 59.018 -0.001 0.000 1.757 170 C CB -1.816 25.935 27.740 0.018 0.000 1.962 170 C HN 0.568 nan 8.230 nan 0.000 0.499 171 L N 0.741 121.966 121.223 0.003 0.000 2.265 171 L HA -0.046 4.293 4.340 -0.001 0.000 0.215 171 L C 2.608 179.566 176.870 0.147 0.000 1.117 171 L CA 1.314 56.192 54.840 0.064 0.000 0.782 171 L CB -0.564 41.517 42.059 0.037 0.000 0.914 171 L HN 0.325 nan 8.230 nan 0.000 0.441 172 I N 0.016 120.648 120.570 0.102 0.000 2.916 172 I HA -0.131 4.038 4.170 -0.001 0.000 0.267 172 I C 2.387 178.683 176.117 0.299 0.000 1.263 172 I CA 0.881 62.292 61.300 0.185 0.000 1.471 172 I CB -0.476 37.579 38.000 0.092 0.000 1.089 172 I HN 0.235 nan 8.210 nan 0.000 0.468 173 G N -0.821 108.133 108.800 0.257 0.000 2.511 173 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.217 173 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.217 173 G C 1.128 176.315 174.900 0.478 0.000 1.133 173 G CA 0.868 46.130 45.100 0.269 0.000 0.792 173 G HN 0.478 nan 8.290 nan 0.000 0.539 174 C N -2.466 117.149 119.300 0.525 0.000 3.337 174 C HA 0.483 4.942 4.460 -0.001 0.000 0.136 174 C C 2.888 178.162 174.990 0.473 0.000 2.675 174 C CA 1.473 60.898 59.018 0.677 0.000 0.861 174 C CB -0.363 27.648 27.740 0.452 0.000 1.366 174 C HN 0.387 nan 8.230 nan 0.000 0.677 175 G N 0.924 109.898 108.800 0.290 0.000 2.681 175 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.220 175 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.220 175 G C 1.348 176.339 174.900 0.152 0.000 1.210 175 G CA 1.835 47.056 45.100 0.200 0.000 0.783 175 G HN 0.647 nan 8.290 nan 0.000 0.609 176 F N 2.042 122.020 119.950 0.046 0.000 2.051 176 F HA -0.099 4.428 4.527 -0.001 0.000 0.296 176 F C 3.040 178.801 175.800 -0.064 0.000 1.122 176 F CA 2.181 60.154 58.000 -0.044 0.000 1.201 176 F CB -0.530 38.385 39.000 -0.142 0.000 0.978 176 F HN 0.176 nan 8.300 nan 0.000 0.472 177 S N -0.246 115.377 115.700 -0.129 0.000 2.370 177 S HA -0.218 4.251 4.470 -0.001 0.000 0.226 177 S C 1.961 176.423 174.600 -0.231 0.000 1.033 177 S CA 1.773 59.788 58.200 -0.309 0.000 1.011 177 S CB -0.899 61.952 63.200 -0.583 0.000 0.852 177 S HN 0.513 nan 8.310 nan 0.000 0.457 178 T N 1.739 116.229 114.554 -0.107 0.000 2.607 178 T HA -0.109 4.240 4.350 -0.001 0.000 0.267 178 T C 2.072 176.717 174.700 -0.091 0.000 1.049 178 T CA 1.583 63.681 62.100 -0.004 0.000 1.162 178 T CB -1.062 67.925 68.868 0.198 0.000 0.863 178 T HN 0.563 nan 8.240 nan 0.000 0.424 179 G N -0.349 108.379 108.800 -0.120 0.000 2.480 179 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.216 179 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.216 179 G C 1.397 176.129 174.900 -0.279 0.000 1.200 179 G CA 0.962 45.957 45.100 -0.176 0.000 0.782 179 G HN 0.497 nan 8.290 nan 0.000 0.554 180 Y N 1.799 121.751 120.300 -0.579 0.000 2.097 180 Y HA -0.063 4.486 4.550 -0.001 0.000 0.282 180 Y C 2.928 178.607 175.900 -0.368 0.000 1.152 180 Y CA 1.832 59.585 58.100 -0.578 0.000 1.136 180 Y CB -0.567 37.266 38.460 -1.045 0.000 0.975 180 Y HN 0.149 nan 8.280 nan 0.000 0.498 181 G N -1.710 106.965 108.800 -0.208 0.000 2.422 181 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.218 181 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.218 181 G C 1.846 176.499 174.900 -0.410 0.000 1.140 181 G CA 0.989 45.760 45.100 -0.548 0.000 0.775 181 G HN 0.423 nan 8.290 nan 0.000 0.545 182 S N 0.905 116.447 115.700 -0.263 0.000 2.370 182 S HA -0.057 4.413 4.470 -0.001 0.000 0.226 182 S C 2.726 177.332 174.600 0.010 0.000 1.033 182 S CA 1.316 59.466 58.200 -0.084 0.000 1.011 182 S CB -0.282 62.937 63.200 0.031 0.000 0.852 182 S HN 0.600 nan 8.310 nan 0.000 0.457 183 A N 0.800 123.480 122.820 -0.232 0.000 1.843 183 A HA 0.061 4.380 4.320 -0.001 0.000 0.213 183 A C 2.313 179.748 177.584 -0.249 0.000 1.202 183 A CA 1.241 53.130 52.037 -0.248 0.000 0.607 183 A CB -0.800 17.871 19.000 -0.548 0.000 0.847 183 A HN 0.329 nan 8.150 nan 0.000 0.445 184 V N -0.135 119.550 119.914 -0.381 0.000 2.591 184 V HA -0.102 4.017 4.120 -0.001 0.000 0.249 184 V C 2.394 178.345 176.094 -0.239 0.000 1.053 184 V CA 2.282 64.382 62.300 -0.334 0.000 1.068 184 V CB -0.372 31.178 31.823 -0.455 0.000 0.689 184 V HN 0.678 nan 8.190 nan 0.000 0.462 185 K N -0.784 119.450 120.400 -0.276 0.000 2.329 185 K HA 0.071 4.390 4.320 -0.001 0.000 0.198 185 K C 1.813 178.309 176.600 -0.173 0.000 1.085 185 K CA 0.572 56.715 56.287 -0.241 0.000 0.961 185 K CB 0.681 32.925 32.500 -0.426 0.000 0.971 185 K HN 0.239 nan 8.250 nan 0.000 0.502 186 V N 0.993 120.813 119.914 -0.157 0.000 2.341 186 V HA 0.025 4.145 4.120 -0.001 0.000 0.240 186 V C 2.327 178.408 176.094 -0.022 0.000 1.035 186 V CA 1.702 63.956 62.300 -0.076 0.000 1.033 186 V CB -0.254 31.535 31.823 -0.057 0.000 0.678 186 V HN 0.378 nan 8.190 nan 0.000 0.464 187 A N -0.965 121.857 122.820 0.004 0.000 1.898 187 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 187 A C 1.293 178.821 177.584 -0.093 0.000 1.181 187 A CA 1.349 53.389 52.037 0.006 0.000 0.620 187 A CB -0.363 18.646 19.000 0.015 0.000 0.819 187 A HN 0.588 nan 8.150 nan 0.000 0.442 188 K N -1.121 119.170 120.400 -0.182 0.000 3.239 188 K HA -0.100 4.220 4.320 -0.001 0.000 0.270 188 K C -0.540 175.820 176.600 -0.401 0.000 1.083 188 K CA 0.283 56.456 56.287 -0.191 0.000 0.782 188 K CB -2.160 30.303 32.500 -0.062 0.000 1.290 188 K HN 0.255 nan 8.250 nan 0.000 0.474 189 V N 1.635 121.148 119.914 -0.669 0.000 2.644 189 V HA -0.064 4.055 4.120 -0.001 0.000 0.305 189 V C 1.339 177.196 176.094 -0.395 0.000 1.053 189 V CA 1.036 62.750 62.300 -0.977 0.000 1.186 189 V CB 0.750 32.219 31.823 -0.590 0.000 0.895 189 V HN 0.516 nan 8.190 nan 0.000 0.490 190 T N 2.674 117.133 114.554 -0.158 0.000 2.944 190 T HA 0.419 4.768 4.350 -0.001 0.000 0.284 190 T C -0.260 174.470 174.700 0.051 0.000 1.010 190 T CA -0.787 61.337 62.100 0.038 0.000 1.025 190 T CB 1.318 70.290 68.868 0.174 0.000 1.079 190 T HN 0.648 nan 8.240 nan 0.000 0.516 191 Q N 0.069 119.889 119.800 0.033 0.000 2.274 191 Q HA 0.361 4.700 4.340 -0.001 0.000 0.280 191 Q C 1.382 177.410 176.000 0.046 0.000 1.047 191 Q CA 1.249 57.069 55.803 0.030 0.000 0.907 191 Q CB -0.237 28.512 28.738 0.019 0.000 1.171 191 Q HN 1.267 nan 8.270 nan 0.000 0.381 192 G N 2.499 111.327 108.800 0.047 0.000 2.179 192 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.260 192 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.260 192 G C 0.167 175.110 174.900 0.072 0.000 0.977 192 G CA 0.432 45.561 45.100 0.048 0.000 0.641 192 G HN 0.865 nan 8.290 nan 0.000 0.533 193 S N -0.663 115.107 115.700 0.117 0.000 2.617 193 S HA 0.652 5.122 4.470 -0.001 0.000 0.259 193 S C 0.140 174.836 174.600 0.160 0.000 1.301 193 S CA 0.696 59.002 58.200 0.177 0.000 0.984 193 S CB 1.656 65.069 63.200 0.354 0.000 0.954 193 S HN 0.610 nan 8.310 nan 0.000 0.572 194 T N 1.081 115.738 114.554 0.172 0.000 2.786 194 T HA 0.547 4.896 4.350 -0.001 0.000 0.283 194 T C -0.606 174.215 174.700 0.202 0.000 0.992 194 T CA -0.464 61.718 62.100 0.136 0.000 0.954 194 T CB 0.188 69.105 68.868 0.080 0.000 0.934 194 T HN 0.769 nan 8.240 nan 0.000 0.440 195 C N 2.750 122.172 119.300 0.205 0.000 2.454 195 C HA 0.953 5.413 4.460 -0.001 0.000 0.336 195 C C 0.373 175.480 174.990 0.195 0.000 1.189 195 C CA -0.803 58.383 59.018 0.279 0.000 1.877 195 C CB 0.769 28.699 27.740 0.316 0.000 2.348 195 C HN 1.000 nan 8.230 nan 0.000 0.508 196 A N 1.842 124.817 122.820 0.257 0.000 2.353 196 A HA 0.753 5.072 4.320 -0.001 0.000 0.299 196 A C -1.164 176.603 177.584 0.305 0.000 1.089 196 A CA -0.264 51.865 52.037 0.154 0.000 0.736 196 A CB 0.853 19.927 19.000 0.124 0.000 1.195 196 A HN 0.721 nan 8.150 nan 0.000 0.447 197 V N 2.921 122.922 119.914 0.145 0.000 2.378 197 V HA 0.410 4.530 4.120 -0.001 0.000 0.288 197 V C -1.121 175.027 176.094 0.090 0.000 1.016 197 V CA -0.232 62.197 62.300 0.216 0.000 0.840 197 V CB 0.716 32.593 31.823 0.089 0.000 0.994 197 V HN 0.715 nan 8.190 nan 0.000 0.431 198 F N 3.087 123.128 119.950 0.151 0.000 2.391 198 F HA 0.730 5.257 4.527 -0.001 0.000 0.359 198 F C 0.879 176.753 175.800 0.124 0.000 1.122 198 F CA -0.035 58.040 58.000 0.125 0.000 1.120 198 F CB 1.560 40.631 39.000 0.118 0.000 1.142 198 F HN 0.752 nan 8.300 nan 0.000 0.483 199 G N 4.129 113.069 108.800 0.234 0.000 3.434 199 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.686 199 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.686 199 G C -0.824 174.161 174.900 0.142 0.000 1.099 199 G CA -1.101 44.111 45.100 0.187 0.000 0.931 199 G HN 0.677 nan 8.290 nan 0.000 0.520 200 L N 2.731 124.034 121.223 0.133 0.000 3.108 200 L HA 0.465 4.805 4.340 -0.001 0.000 0.251 200 L C 1.623 178.552 176.870 0.099 0.000 1.315 200 L CA 0.184 55.095 54.840 0.119 0.000 1.048 200 L CB 0.173 42.327 42.059 0.158 0.000 1.432 200 L HN 0.754 nan 8.230 nan 0.000 0.543 201 G N -0.684 108.169 108.800 0.089 0.000 2.531 201 G HA2 0.340 4.300 3.960 -0.001 0.000 0.253 201 G HA3 0.340 4.300 3.960 -0.001 0.000 0.253 201 G C 1.058 176.002 174.900 0.072 0.000 1.439 201 G CA 0.208 45.352 45.100 0.072 0.000 1.056 201 G HN 0.229 nan 8.290 nan 0.000 0.555 202 G N -1.207 107.633 108.800 0.066 0.000 2.440 202 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.218 202 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.218 202 G C 1.587 176.535 174.900 0.080 0.000 1.154 202 G CA 1.617 46.763 45.100 0.076 0.000 0.767 202 G HN 0.430 nan 8.290 nan 0.000 0.552 203 V N 1.279 121.237 119.914 0.073 0.000 2.591 203 V HA 0.046 4.165 4.120 -0.001 0.000 0.249 203 V C 3.079 179.189 176.094 0.026 0.000 1.053 203 V CA 1.583 63.917 62.300 0.056 0.000 1.068 203 V CB -0.876 30.992 31.823 0.075 0.000 0.689 203 V HN 0.419 nan 8.190 nan 0.000 0.462 204 G N 0.547 109.376 108.800 0.049 0.000 2.421 204 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.216 204 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.216 204 G C 1.571 176.475 174.900 0.006 0.000 1.171 204 G CA 0.944 46.065 45.100 0.035 0.000 0.775 204 G HN 0.479 nan 8.290 nan 0.000 0.543 205 L N 1.125 122.373 121.223 0.043 0.000 2.131 205 L HA -0.077 4.263 4.340 -0.001 0.000 0.210 205 L C 3.060 179.963 176.870 0.055 0.000 1.092 205 L CA 1.280 56.153 54.840 0.055 0.000 0.759 205 L CB -0.241 41.868 42.059 0.085 0.000 0.903 205 L HN 0.162 nan 8.230 nan 0.000 0.435 206 S N -0.942 114.783 115.700 0.042 0.000 2.436 206 S HA -0.072 4.398 4.470 -0.001 0.000 0.228 206 S C 2.054 176.595 174.600 -0.099 0.000 1.014 206 S CA 0.665 58.878 58.200 0.021 0.000 0.950 206 S CB -0.108 63.056 63.200 -0.061 0.000 0.784 206 S HN 0.150 nan 8.310 nan 0.000 0.504 207 V N 2.428 122.236 119.914 -0.176 0.000 2.307 207 V HA -0.147 3.972 4.120 -0.001 0.000 0.245 207 V C 2.135 178.030 176.094 -0.332 0.000 1.045 207 V CA 1.459 63.531 62.300 -0.381 0.000 1.024 207 V CB -0.618 30.904 31.823 -0.502 0.000 0.651 207 V HN 0.445 nan 8.190 nan 0.000 0.449 208 I N -0.570 119.895 120.570 -0.174 0.000 2.151 208 I HA -0.370 3.800 4.170 -0.001 0.000 0.243 208 I C 2.546 178.635 176.117 -0.047 0.000 1.080 208 I CA 2.038 63.282 61.300 -0.094 0.000 1.339 208 I CB -0.306 37.681 38.000 -0.022 0.000 1.039 208 I HN 0.304 nan 8.210 nan 0.000 0.409 209 M N -0.023 119.596 119.600 0.031 0.000 2.108 209 M HA -0.152 4.327 4.480 -0.001 0.000 0.261 209 M C 2.356 178.702 176.300 0.077 0.000 1.066 209 M CA 2.080 57.470 55.300 0.151 0.000 1.107 209 M CB -0.932 31.874 32.600 0.344 0.000 1.356 209 M HN 0.374 nan 8.290 nan 0.000 0.406 210 G N -0.613 108.081 108.800 -0.178 0.000 2.422 210 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.218 210 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.218 210 G C 1.503 176.184 174.900 -0.365 0.000 1.140 210 G CA 0.810 45.543 45.100 -0.611 0.000 0.775 210 G HN 0.455 nan 8.290 nan 0.000 0.545 211 C N -0.083 119.058 119.300 -0.265 0.000 2.446 211 C HA 0.083 4.543 4.460 -0.001 0.000 0.277 211 C C 2.729 177.666 174.990 -0.088 0.000 1.275 211 C CA 1.176 60.090 59.018 -0.172 0.000 1.727 211 C CB -0.532 27.137 27.740 -0.118 0.000 2.010 211 C HN 0.566 nan 8.230 nan 0.000 0.486 212 K N 1.222 121.594 120.400 -0.047 0.000 2.057 212 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 212 K C 2.055 178.665 176.600 0.017 0.000 1.049 212 K CA 1.596 57.887 56.287 0.006 0.000 0.931 212 K CB -0.306 32.219 32.500 0.042 0.000 0.714 212 K HN 0.385 nan 8.250 nan 0.000 0.440 213 A N 0.666 123.500 122.820 0.022 0.000 1.972 213 A HA -0.052 4.268 4.320 -0.001 0.000 0.219 213 A C 2.172 179.752 177.584 -0.007 0.000 1.169 213 A CA 1.695 53.764 52.037 0.054 0.000 0.635 213 A CB -0.627 18.459 19.000 0.144 0.000 0.810 213 A HN 0.462 nan 8.150 nan 0.000 0.446 214 A N -1.927 120.847 122.820 -0.076 0.000 2.206 214 A HA 0.400 4.719 4.320 -0.001 0.000 0.211 214 A C 1.764 179.325 177.584 -0.039 0.000 1.158 214 A CA 1.257 53.245 52.037 -0.083 0.000 0.761 214 A CB -0.785 18.122 19.000 -0.155 0.000 0.801 214 A HN 1.867 nan 8.150 nan 0.000 0.473 215 G N -1.992 106.799 108.800 -0.015 0.000 2.131 215 G HA2 0.136 4.095 3.960 -0.001 0.000 0.223 215 G HA3 0.136 4.095 3.960 -0.001 0.000 0.223 215 G C 0.413 175.322 174.900 0.015 0.000 0.990 215 G CA 0.189 45.292 45.100 0.005 0.000 0.671 215 G HN 1.568 nan 8.290 nan 0.000 0.521 216 A N -0.147 122.679 122.820 0.010 0.000 2.531 216 A HA 0.694 5.014 4.320 -0.001 0.000 0.236 216 A C 1.634 179.243 177.584 0.042 0.000 1.062 216 A CA 1.203 53.265 52.037 0.042 0.000 0.760 216 A CB 0.470 19.500 19.000 0.050 0.000 0.995 216 A HN 1.810 nan 8.150 nan 0.000 0.501 217 A N 2.743 125.594 122.820 0.052 0.000 1.997 217 A HA 0.236 4.555 4.320 -0.001 0.000 0.212 217 A C 1.153 178.758 177.584 0.035 0.000 1.178 217 A CA 0.581 52.641 52.037 0.038 0.000 0.698 217 A CB 0.135 19.157 19.000 0.037 0.000 0.842 217 A HN 0.774 nan 8.150 nan 0.000 0.458 218 R N -0.996 119.531 120.500 0.046 0.000 2.686 218 R HA 0.704 5.044 4.340 -0.001 0.000 0.286 218 R C -1.779 174.547 176.300 0.042 0.000 0.969 218 R CA -0.391 55.729 56.100 0.034 0.000 0.898 218 R CB 1.849 32.167 30.300 0.029 0.000 1.183 218 R HN 0.195 nan 8.270 nan 0.000 0.456 219 I N 4.165 124.747 120.570 0.021 0.000 2.517 219 I HA 0.289 4.459 4.170 -0.001 0.000 0.280 219 I C -0.665 175.442 176.117 -0.017 0.000 1.061 219 I CA -0.403 60.909 61.300 0.020 0.000 1.091 219 I CB 1.606 39.613 38.000 0.011 0.000 1.205 219 I HN 0.425 nan 8.210 nan 0.000 0.459 220 I N 5.279 125.835 120.570 -0.023 0.000 2.337 220 I HA 0.348 4.517 4.170 -0.001 0.000 0.291 220 I C 1.069 177.110 176.117 -0.127 0.000 1.046 220 I CA 0.036 61.283 61.300 -0.090 0.000 1.324 220 I CB 0.902 38.841 38.000 -0.101 0.000 1.409 220 I HN 0.560 nan 8.210 nan 0.000 0.494 221 G N 5.685 114.385 108.800 -0.167 0.000 2.395 221 G HA2 0.554 4.513 3.960 -0.001 0.000 0.283 221 G HA3 0.554 4.513 3.960 -0.001 0.000 0.283 221 G C -0.677 174.091 174.900 -0.221 0.000 1.178 221 G CA -0.296 44.714 45.100 -0.150 0.000 0.837 221 G HN 0.366 nan 8.290 nan 0.000 0.518 222 V N 2.778 122.574 119.914 -0.197 0.000 2.540 222 V HA 0.577 4.697 4.120 -0.001 0.000 0.302 222 V C -0.779 175.355 176.094 0.068 0.000 1.035 222 V CA -0.666 61.515 62.300 -0.198 0.000 0.873 222 V CB 1.836 33.294 31.823 -0.608 0.000 0.992 222 V HN 0.815 nan 8.190 nan 0.000 0.428 223 D N 2.364 122.932 120.400 0.280 0.000 2.717 223 D HA 0.334 4.973 4.640 -0.001 0.000 0.223 223 D C 0.396 176.830 176.300 0.222 0.000 1.240 223 D CA -0.453 53.713 54.000 0.277 0.000 0.801 223 D CB 2.461 43.450 40.800 0.316 0.000 1.556 223 D HN 0.492 nan 8.370 nan 0.000 0.462 224 I N -0.359 120.288 120.570 0.127 0.000 3.684 224 I HA 0.241 4.410 4.170 -0.001 0.000 0.304 224 I C 0.484 176.588 176.117 -0.022 0.000 1.278 224 I CA 0.023 61.371 61.300 0.080 0.000 1.272 224 I CB -0.074 37.976 38.000 0.083 0.000 1.029 224 I HN -0.053 nan 8.210 nan 0.000 0.458 225 N N 2.751 121.399 118.700 -0.087 0.000 2.621 225 N HA 0.124 4.864 4.740 -0.001 0.000 0.237 225 N C 0.928 176.147 175.510 -0.486 0.000 0.997 225 N CA -0.463 52.478 53.050 -0.182 0.000 0.918 225 N CB 1.119 39.551 38.487 -0.092 0.000 1.122 225 N HN 0.382 nan 8.380 nan 0.000 0.510 226 K N 1.599 121.621 120.400 -0.630 0.000 2.211 226 K HA -0.106 4.213 4.320 -0.001 0.000 0.204 226 K C 0.078 176.244 176.600 -0.723 0.000 1.047 226 K CA 1.288 56.891 56.287 -1.139 0.000 0.935 226 K CB 0.162 32.326 32.500 -0.560 0.000 0.728 226 K HN 0.225 nan 8.250 nan 0.000 0.452 227 D N 1.095 121.291 120.400 -0.341 0.000 2.384 227 D HA -0.079 4.560 4.640 -0.001 0.000 0.222 227 D C 1.141 177.381 176.300 -0.100 0.000 0.976 227 D CA 0.753 54.657 54.000 -0.160 0.000 0.915 227 D CB 0.142 40.891 40.800 -0.085 0.000 0.896 227 D HN 0.276 nan 8.370 nan 0.000 0.523 228 K N -0.105 120.217 120.400 -0.131 0.000 2.400 228 K HA 0.042 4.362 4.320 -0.001 0.000 0.194 228 K C 1.631 178.364 176.600 0.223 0.000 1.033 228 K CA -0.077 56.240 56.287 0.049 0.000 1.021 228 K CB -0.084 32.458 32.500 0.070 0.000 0.808 228 K HN 0.128 nan 8.250 nan 0.000 0.505 229 F N 1.930 121.895 119.950 0.025 0.000 2.095 229 F HA -0.148 4.378 4.527 -0.001 0.000 0.298 229 F C 2.512 178.325 175.800 0.022 0.000 1.104 229 F CA 0.621 58.634 58.000 0.022 0.000 1.232 229 F CB -1.459 37.554 39.000 0.021 0.000 0.987 229 F HN 0.003 nan 8.300 nan 0.000 0.475 230 A N 0.231 123.182 122.820 0.219 0.000 1.859 230 A HA -0.317 4.002 4.320 -0.001 0.000 0.217 230 A C 2.265 179.907 177.584 0.098 0.000 1.198 230 A CA 2.578 54.690 52.037 0.125 0.000 0.629 230 A CB -0.895 18.157 19.000 0.087 0.000 0.830 230 A HN 0.251 nan 8.150 nan 0.000 0.446 231 K N 0.160 120.617 120.400 0.095 0.000 2.097 231 K HA 0.019 4.338 4.320 -0.001 0.000 0.206 231 K C 1.947 178.598 176.600 0.086 0.000 1.049 231 K CA 1.808 58.144 56.287 0.081 0.000 0.933 231 K CB -0.717 31.828 32.500 0.076 0.000 0.717 231 K HN 0.355 nan 8.250 nan 0.000 0.442 232 A N 0.764 123.648 122.820 0.106 0.000 1.902 232 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 232 A C 2.054 179.670 177.584 0.054 0.000 1.181 232 A CA 2.002 54.089 52.037 0.083 0.000 0.623 232 A CB -0.505 18.555 19.000 0.100 0.000 0.818 232 A HN 0.397 nan 8.150 nan 0.000 0.443 233 K N -0.208 120.226 120.400 0.056 0.000 2.057 233 K HA -0.151 4.168 4.320 -0.001 0.000 0.207 233 K C 1.943 178.567 176.600 0.040 0.000 1.049 233 K CA 1.664 57.972 56.287 0.034 0.000 0.931 233 K CB -0.172 32.348 32.500 0.034 0.000 0.714 233 K HN 0.658 nan 8.250 nan 0.000 0.440 234 E N 0.206 120.436 120.200 0.051 0.000 2.110 234 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 234 E C 1.704 178.336 176.600 0.055 0.000 0.988 234 E CA 1.575 58.004 56.400 0.049 0.000 0.804 234 E CB -0.043 29.687 29.700 0.051 0.000 0.745 234 E HN 0.273 nan 8.360 nan 0.000 0.458 235 V N -3.325 116.626 119.914 0.062 0.000 3.649 235 V HA 0.411 4.530 4.120 -0.001 0.000 0.275 235 V C 1.177 177.308 176.094 0.062 0.000 1.281 235 V CA 0.704 63.048 62.300 0.074 0.000 1.143 235 V CB 0.269 32.148 31.823 0.093 0.000 0.892 235 V HN 0.306 nan 8.190 nan 0.000 0.441 236 G N -0.588 108.238 108.800 0.043 0.000 2.977 236 G HA2 0.109 4.068 3.960 -0.001 0.000 0.211 236 G HA3 0.109 4.068 3.960 -0.001 0.000 0.211 236 G C 0.480 175.389 174.900 0.015 0.000 0.994 236 G CA -0.011 45.108 45.100 0.032 0.000 0.795 236 G HN 1.317 nan 8.290 nan 0.000 0.518 237 A N 1.376 124.201 122.820 0.008 0.000 2.548 237 A HA 0.521 4.840 4.320 -0.001 0.000 0.247 237 A C 1.664 179.236 177.584 -0.020 0.000 1.067 237 A CA 1.724 53.751 52.037 -0.016 0.000 0.757 237 A CB 0.207 19.185 19.000 -0.036 0.000 0.996 237 A HN 1.303 nan 8.150 nan 0.000 0.504 238 T N 0.039 114.579 114.554 -0.024 0.000 3.054 238 T HA 0.234 4.584 4.350 -0.001 0.000 0.259 238 T C 0.438 175.112 174.700 -0.043 0.000 1.092 238 T CA 1.026 63.114 62.100 -0.020 0.000 1.121 238 T CB -0.057 68.806 68.868 -0.008 0.000 0.912 238 T HN 0.726 nan 8.240 nan 0.000 0.489 239 E N -1.080 119.074 120.200 -0.077 0.000 2.412 239 E HA 0.609 4.958 4.350 -0.001 0.000 0.279 239 E C -1.781 174.689 176.600 -0.216 0.000 0.984 239 E CA -1.005 55.326 56.400 -0.115 0.000 0.788 239 E CB 2.423 32.069 29.700 -0.090 0.000 1.277 239 E HN 0.163 nan 8.360 nan 0.000 0.455 240 C N 1.566 120.659 119.300 -0.345 0.000 2.609 240 C HA 0.713 5.173 4.460 -0.001 0.000 0.313 240 C C -0.781 173.814 174.990 -0.659 0.000 1.175 240 C CA -0.703 57.902 59.018 -0.688 0.000 1.434 240 C CB 0.843 27.742 27.740 -1.401 0.000 2.005 240 C HN 0.521 nan 8.230 nan 0.000 0.471 241 V N 1.208 120.833 119.914 -0.481 0.000 2.735 241 V HA 0.724 4.843 4.120 -0.001 0.000 0.310 241 V C -0.842 175.349 176.094 0.161 0.000 1.061 241 V CA -0.489 61.753 62.300 -0.097 0.000 0.913 241 V CB 1.983 33.777 31.823 -0.048 0.000 1.005 241 V HN 0.813 nan 8.190 nan 0.000 0.428 242 N N 3.776 122.728 118.700 0.421 0.000 2.443 242 N HA 0.543 5.282 4.740 -0.001 0.000 0.269 242 N C -2.052 173.686 175.510 0.381 0.000 0.985 242 N CA -2.388 50.925 53.050 0.438 0.000 0.921 242 N CB 2.336 41.058 38.487 0.391 0.000 1.195 242 N HN 0.335 nan 8.380 nan 0.000 0.492 243 P HA -0.130 nan 4.420 nan 0.000 0.218 243 P C 0.678 178.137 177.300 0.265 0.000 1.146 243 P CA 1.367 64.623 63.100 0.260 0.000 0.813 243 P CB 0.369 32.172 31.700 0.172 0.000 0.778 244 Q N -1.031 118.883 119.800 0.191 0.000 2.369 244 Q HA -0.116 4.223 4.340 -0.001 0.000 0.206 244 Q C 1.130 177.186 176.000 0.093 0.000 0.963 244 Q CA 0.821 56.698 55.803 0.124 0.000 0.894 244 Q CB -0.345 28.442 28.738 0.082 0.000 0.965 244 Q HN 0.304 nan 8.270 nan 0.000 0.475 245 D N -0.789 119.657 120.400 0.076 0.000 2.317 245 D HA -0.037 4.602 4.640 -0.001 0.000 0.211 245 D C -0.337 175.773 176.300 -0.317 0.000 0.966 245 D CA 0.793 54.709 54.000 -0.141 0.000 0.876 245 D CB 0.209 40.830 40.800 -0.299 0.000 0.927 245 D HN 0.162 nan 8.370 nan 0.000 0.519 246 Y N 0.008 120.331 120.300 0.039 0.000 2.496 246 Y HA 0.316 4.865 4.550 -0.001 0.000 0.331 246 Y C 1.607 177.523 175.900 0.027 0.000 1.140 246 Y CA -0.770 57.349 58.100 0.030 0.000 1.166 246 Y CB 1.509 39.987 38.460 0.030 0.000 1.249 246 Y HN -0.422 nan 8.280 nan 0.000 0.479 247 K N 0.822 121.336 120.400 0.190 0.000 2.356 247 K HA 0.062 4.381 4.320 -0.001 0.000 0.195 247 K C -0.181 176.482 176.600 0.104 0.000 1.037 247 K CA 0.424 56.778 56.287 0.111 0.000 1.014 247 K CB 0.294 32.836 32.500 0.070 0.000 0.815 247 K HN 0.584 nan 8.250 nan 0.000 0.507 248 K N 1.550 122.025 120.400 0.124 0.000 2.166 248 K HA 0.392 4.712 4.320 -0.001 0.000 0.245 248 K C -2.899 173.732 176.600 0.051 0.000 0.967 248 K CA -2.353 53.974 56.287 0.068 0.000 0.863 248 K CB 0.593 33.120 32.500 0.044 0.000 1.107 248 K HN -0.330 nan 8.250 nan 0.000 0.436 249 P HA -0.087 nan 4.420 nan 0.000 0.264 249 P C 0.595 177.888 177.300 -0.012 0.000 1.179 249 P CA -0.168 62.944 63.100 0.019 0.000 0.763 249 P CB 0.270 31.974 31.700 0.007 0.000 0.806 250 I N 3.003 123.577 120.570 0.006 0.000 2.264 250 I HA -0.280 3.889 4.170 -0.001 0.000 0.248 250 I C 2.166 178.275 176.117 -0.014 0.000 1.111 250 I CA 1.606 62.887 61.300 -0.031 0.000 1.382 250 I CB -0.705 37.329 38.000 0.057 0.000 1.060 250 I HN 0.427 nan 8.210 nan 0.000 0.418 251 Q N 0.174 119.991 119.800 0.029 0.000 2.170 251 Q HA -0.249 4.090 4.340 -0.001 0.000 0.203 251 Q C 1.761 177.741 176.000 -0.033 0.000 0.976 251 Q CA 1.945 57.757 55.803 0.016 0.000 0.858 251 Q CB -0.792 27.938 28.738 -0.014 0.000 0.907 251 Q HN 0.626 nan 8.270 nan 0.000 0.433 252 E N 0.992 121.165 120.200 -0.046 0.000 2.047 252 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 252 E C 2.328 178.881 176.600 -0.078 0.000 0.987 252 E CA 1.299 57.667 56.400 -0.054 0.000 0.799 252 E CB -0.084 29.593 29.700 -0.040 0.000 0.752 252 E HN 0.139 nan 8.360 nan 0.000 0.449 253 V N 1.756 121.592 119.914 -0.130 0.000 2.252 253 V HA -0.300 3.819 4.120 -0.001 0.000 0.249 253 V C 2.374 178.370 176.094 -0.162 0.000 1.056 253 V CA 1.770 63.941 62.300 -0.215 0.000 1.022 253 V CB -0.521 30.997 31.823 -0.509 0.000 0.641 253 V HN 0.264 nan 8.190 nan 0.000 0.445 254 L N -0.610 120.532 121.223 -0.135 0.000 2.141 254 L HA -0.157 4.182 4.340 -0.001 0.000 0.209 254 L C 2.580 179.415 176.870 -0.059 0.000 1.094 254 L CA 1.749 56.536 54.840 -0.088 0.000 0.763 254 L CB -0.737 41.296 42.059 -0.044 0.000 0.908 254 L HN 0.382 nan 8.230 nan 0.000 0.437 255 T N -0.876 113.644 114.554 -0.057 0.000 2.737 255 T HA -0.156 4.194 4.350 -0.001 0.000 0.265 255 T C 1.714 176.385 174.700 -0.048 0.000 1.038 255 T CA 1.231 63.297 62.100 -0.055 0.000 1.144 255 T CB -0.067 68.764 68.868 -0.061 0.000 0.866 255 T HN 0.387 nan 8.240 nan 0.000 0.434 256 E N 0.935 121.106 120.200 -0.049 0.000 2.031 256 E HA -0.076 4.273 4.350 -0.001 0.000 0.193 256 E C 2.259 178.840 176.600 -0.031 0.000 0.994 256 E CA 1.109 57.488 56.400 -0.036 0.000 0.800 256 E CB -0.264 29.418 29.700 -0.030 0.000 0.752 256 E HN 0.453 nan 8.360 nan 0.000 0.447 257 M N 0.761 120.336 119.600 -0.042 0.000 2.195 257 M HA -0.145 4.334 4.480 -0.001 0.000 0.260 257 M C 2.055 178.342 176.300 -0.023 0.000 1.066 257 M CA 1.504 56.784 55.300 -0.033 0.000 1.089 257 M CB -0.179 32.390 32.600 -0.051 0.000 1.377 257 M HN 0.037 nan 8.290 nan 0.000 0.411 258 S N -1.052 114.633 115.700 -0.025 0.000 2.577 258 S HA 0.180 4.649 4.470 -0.001 0.000 0.219 258 S C 0.139 174.733 174.600 -0.010 0.000 0.962 258 S CA -0.304 57.889 58.200 -0.012 0.000 0.921 258 S CB -0.717 62.476 63.200 -0.013 0.000 0.789 258 S HN 0.604 nan 8.310 nan 0.000 0.497 259 N N 1.148 119.840 118.700 -0.015 0.000 2.738 259 N HA -0.138 4.602 4.740 -0.001 0.000 0.249 259 N C 0.568 176.067 175.510 -0.019 0.000 1.047 259 N CA 0.239 53.282 53.050 -0.012 0.000 0.707 259 N CB -1.456 37.031 38.487 -0.000 0.000 0.937 259 N HN 0.800 nan 8.380 nan 0.000 0.545 260 G N -1.767 107.011 108.800 -0.037 0.000 2.205 260 G HA2 0.348 4.307 3.960 -0.001 0.000 0.180 260 G HA3 0.348 4.307 3.960 -0.001 0.000 0.180 260 G C 0.331 175.175 174.900 -0.093 0.000 1.004 260 G CA 0.006 45.070 45.100 -0.060 0.000 0.670 260 G HN 1.402 nan 8.290 nan 0.000 0.496 261 G N -1.672 107.081 108.800 -0.078 0.000 2.697 261 G HA2 0.490 4.449 3.960 -0.001 0.000 0.684 261 G HA3 0.490 4.449 3.960 -0.001 0.000 0.684 261 G C 0.021 174.873 174.900 -0.079 0.000 1.274 261 G CA 0.147 45.185 45.100 -0.102 0.000 0.806 261 G HN 1.896 nan 8.290 nan 0.000 0.644 262 V N -0.635 119.242 119.914 -0.061 0.000 3.083 262 V HA 0.597 4.716 4.120 -0.001 0.000 0.306 262 V C 1.067 177.111 176.094 -0.083 0.000 1.077 262 V CA 0.631 62.915 62.300 -0.027 0.000 1.073 262 V CB 1.520 33.355 31.823 0.021 0.000 1.081 262 V HN 0.714 nan 8.190 nan 0.000 0.474 263 D N 0.484 120.836 120.400 -0.081 0.000 2.162 263 D HA 0.101 4.740 4.640 -0.001 0.000 0.203 263 D C -0.154 175.647 176.300 -0.832 0.000 0.967 263 D CA 1.720 55.512 54.000 -0.346 0.000 0.840 263 D CB 0.179 40.791 40.800 -0.313 0.000 0.972 263 D HN 0.545 nan 8.370 nan 0.000 0.482 264 F N 0.428 120.385 119.950 0.012 0.000 2.539 264 F HA 0.237 4.763 4.527 -0.001 0.000 0.318 264 F C 0.031 175.755 175.800 -0.127 0.000 1.135 264 F CA -0.989 56.956 58.000 -0.091 0.000 0.915 264 F CB 2.032 41.033 39.000 0.001 0.000 1.176 264 F HN -0.320 nan 8.300 nan 0.000 0.440 265 S N 1.766 117.374 115.700 -0.152 0.000 2.568 265 S HA 0.872 5.342 4.470 -0.001 0.000 0.293 265 S C -1.334 173.063 174.600 -0.337 0.000 1.089 265 S CA -0.739 57.441 58.200 -0.033 0.000 0.945 265 S CB 1.880 65.131 63.200 0.084 0.000 1.077 265 S HN 0.317 nan 8.310 nan 0.000 0.485 266 F N 0.656 120.752 119.950 0.243 0.000 2.539 266 F HA 0.464 4.991 4.527 -0.001 0.000 0.318 266 F C 0.101 176.029 175.800 0.214 0.000 1.135 266 F CA -0.565 57.549 58.000 0.190 0.000 0.915 266 F CB 1.957 41.046 39.000 0.148 0.000 1.176 266 F HN 0.625 nan 8.300 nan 0.000 0.440 267 E N 3.239 123.597 120.200 0.263 0.000 2.115 267 E HA 0.418 4.767 4.350 -0.001 0.000 0.282 267 E C -0.941 175.789 176.600 0.216 0.000 0.987 267 E CA -0.163 56.345 56.400 0.180 0.000 0.797 267 E CB 1.624 31.357 29.700 0.055 0.000 1.086 267 E HN 0.499 nan 8.360 nan 0.000 0.397 268 V N 6.979 127.034 119.914 0.236 0.000 2.727 268 V HA 0.223 4.343 4.120 -0.001 0.000 0.336 268 V C 0.784 176.981 176.094 0.172 0.000 1.228 268 V CA -0.074 62.338 62.300 0.186 0.000 1.270 268 V CB -0.396 31.530 31.823 0.172 0.000 1.486 268 V HN 0.628 nan 8.190 nan 0.000 0.638 269 I N 0.459 121.129 120.570 0.166 0.000 3.674 269 I HA 0.592 4.762 4.170 -0.001 0.000 0.248 269 I C 1.540 177.752 176.117 0.159 0.000 1.134 269 I CA 0.721 62.117 61.300 0.160 0.000 1.519 269 I CB 0.608 38.706 38.000 0.164 0.000 1.598 269 I HN 0.431 nan 8.210 nan 0.000 0.442 270 G N 2.196 111.069 108.800 0.122 0.000 2.245 270 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.116 270 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.116 270 G C -0.312 174.617 174.900 0.048 0.000 1.054 270 G CA -0.723 44.430 45.100 0.089 0.000 0.728 270 G HN 0.185 nan 8.290 nan 0.000 0.483 271 R N -0.343 120.186 120.500 0.050 0.000 2.599 271 R HA 0.629 4.969 4.340 -0.001 0.000 0.295 271 R C 1.416 177.730 176.300 0.023 0.000 0.963 271 R CA -0.972 55.149 56.100 0.034 0.000 0.883 271 R CB 1.573 31.902 30.300 0.049 0.000 1.171 271 R HN 0.077 nan 8.270 nan 0.000 0.450 272 L N 1.573 122.806 121.223 0.017 0.000 2.017 272 L HA -0.246 4.093 4.340 -0.001 0.000 0.208 272 L C 1.906 178.794 176.870 0.029 0.000 1.073 272 L CA 1.668 56.522 54.840 0.024 0.000 0.745 272 L CB -0.395 41.674 42.059 0.017 0.000 0.894 272 L HN 0.778 nan 8.230 nan 0.000 0.432 273 D N -0.626 119.785 120.400 0.018 0.000 2.117 273 D HA -0.199 4.440 4.640 -0.001 0.000 0.197 273 D C 1.861 178.145 176.300 -0.027 0.000 0.987 273 D CA 2.038 56.041 54.000 0.004 0.000 0.829 273 D CB -0.892 39.916 40.800 0.013 0.000 0.961 273 D HN 0.358 nan 8.370 nan 0.000 0.460 274 T N -1.582 112.953 114.554 -0.031 0.000 2.915 274 T HA -0.040 4.310 4.350 -0.001 0.000 0.269 274 T C 2.221 176.788 174.700 -0.222 0.000 1.071 274 T CA 0.945 62.967 62.100 -0.130 0.000 1.132 274 T CB -0.404 68.435 68.868 -0.048 0.000 0.878 274 T HN 0.104 nan 8.240 nan 0.000 0.479 275 M N 0.841 120.404 119.600 -0.061 0.000 2.086 275 M HA -0.049 4.430 4.480 -0.001 0.000 0.261 275 M C 2.478 178.817 176.300 0.065 0.000 1.067 275 M CA 1.345 56.682 55.300 0.062 0.000 1.116 275 M CB -0.530 32.172 32.600 0.169 0.000 1.348 275 M HN 0.148 nan 8.290 nan 0.000 0.407 276 V N -0.465 119.458 119.914 0.015 0.000 2.358 276 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 276 V C 2.295 178.261 176.094 -0.213 0.000 1.047 276 V CA 2.128 64.365 62.300 -0.104 0.000 1.035 276 V CB -1.093 30.698 31.823 -0.053 0.000 0.658 276 V HN 0.483 nan 8.190 nan 0.000 0.452 277 T N 0.514 114.947 114.554 -0.201 0.000 2.746 277 T HA -0.169 4.180 4.350 -0.001 0.000 0.267 277 T C 2.048 176.543 174.700 -0.342 0.000 1.039 277 T CA 1.749 63.714 62.100 -0.225 0.000 1.142 277 T CB -0.404 68.355 68.868 -0.181 0.000 0.866 277 T HN 0.570 nan 8.240 nan 0.000 0.444 278 A N 0.852 123.333 122.820 -0.565 0.000 1.969 278 A HA 0.026 4.345 4.320 -0.001 0.000 0.218 278 A C 2.219 179.627 177.584 -0.292 0.000 1.169 278 A CA 1.201 52.900 52.037 -0.564 0.000 0.635 278 A CB -0.651 17.959 19.000 -0.651 0.000 0.810 278 A HN 0.456 nan 8.150 nan 0.000 0.445 279 L N 0.023 121.025 121.223 -0.368 0.000 2.072 279 L HA -0.077 4.262 4.340 -0.001 0.000 0.205 279 L C 2.445 179.087 176.870 -0.381 0.000 1.079 279 L CA 2.501 57.034 54.840 -0.512 0.000 0.752 279 L CB -0.400 41.020 42.059 -1.065 0.000 0.906 279 L HN 0.292 nan 8.230 nan 0.000 0.436 280 S N -0.727 114.785 115.700 -0.313 0.000 2.399 280 S HA -0.234 4.236 4.470 -0.001 0.000 0.231 280 S C 2.189 176.693 174.600 -0.161 0.000 1.022 280 S CA 1.181 59.246 58.200 -0.226 0.000 0.983 280 S CB -1.367 61.729 63.200 -0.173 0.000 0.803 280 S HN 0.810 nan 8.310 nan 0.000 0.480 281 C N 2.209 121.441 119.300 -0.113 0.000 2.456 281 C HA 0.204 4.663 4.460 -0.001 0.000 0.279 281 C C 1.648 176.591 174.990 -0.078 0.000 1.427 281 C CA -0.941 58.049 59.018 -0.047 0.000 1.778 281 C CB -2.253 25.541 27.740 0.089 0.000 1.842 281 C HN 0.695 nan 8.230 nan 0.000 0.531 282 C N 1.992 121.213 119.300 -0.131 0.000 2.452 282 C HA 0.377 4.836 4.460 -0.001 0.000 0.379 282 C C 0.631 175.485 174.990 -0.228 0.000 1.275 282 C CA -0.629 58.288 59.018 -0.168 0.000 2.056 282 C CB -0.115 27.512 27.740 -0.187 0.000 2.506 282 C HN 0.685 nan 8.230 nan 0.000 0.560 283 Q N 2.514 122.145 119.800 -0.282 0.000 2.436 283 Q HA -0.096 4.243 4.340 -0.001 0.000 0.326 283 Q C 1.534 177.278 176.000 -0.427 0.000 1.079 283 Q CA 1.351 56.903 55.803 -0.419 0.000 1.049 283 Q CB 0.535 28.849 28.738 -0.707 0.000 1.047 283 Q HN 1.062 nan 8.270 nan 0.000 0.386 284 E N 3.433 123.430 120.200 -0.339 0.000 2.160 284 E HA -0.226 4.123 4.350 -0.001 0.000 0.195 284 E C 1.025 177.467 176.600 -0.262 0.000 0.991 284 E CA 1.461 57.702 56.400 -0.265 0.000 0.810 284 E CB -0.007 29.574 29.700 -0.198 0.000 0.742 284 E HN 0.599 nan 8.360 nan 0.000 0.466 285 A N 0.381 122.996 122.820 -0.341 0.000 1.956 285 A HA 0.036 4.355 4.320 -0.001 0.000 0.212 285 A C 1.136 178.638 177.584 -0.138 0.000 1.188 285 A CA 0.780 52.691 52.037 -0.210 0.000 0.675 285 A CB -0.193 18.727 19.000 -0.134 0.000 0.845 285 A HN 0.571 nan 8.150 nan 0.000 0.455 286 Y N -2.759 117.477 120.300 -0.107 0.000 2.767 286 Y HA 0.554 5.103 4.550 -0.001 0.000 0.254 286 Y C 0.649 176.434 175.900 -0.191 0.000 1.133 286 Y CA -1.288 56.737 58.100 -0.124 0.000 1.225 286 Y CB -0.875 37.519 38.460 -0.110 0.000 1.312 286 Y HN 0.102 nan 8.280 nan 0.000 0.560 287 G N 1.016 109.661 108.800 -0.259 0.000 2.606 287 G HA2 0.474 4.433 3.960 -0.001 0.000 0.252 287 G HA3 0.474 4.433 3.960 -0.001 0.000 0.252 287 G C -1.059 173.716 174.900 -0.209 0.000 1.206 287 G CA -0.242 44.702 45.100 -0.259 0.000 0.861 287 G HN 0.119 nan 8.290 nan 0.000 0.561 288 V N 0.010 119.771 119.914 -0.255 0.000 2.623 288 V HA 0.589 4.708 4.120 -0.001 0.000 0.304 288 V C -0.174 175.850 176.094 -0.117 0.000 1.054 288 V CA -0.740 61.488 62.300 -0.120 0.000 0.882 288 V CB 1.837 33.662 31.823 0.004 0.000 1.002 288 V HN 0.833 nan 8.190 nan 0.000 0.424 289 S N 3.542 119.204 115.700 -0.063 0.000 2.502 289 S HA 0.808 5.278 4.470 -0.001 0.000 0.304 289 S C -1.055 173.589 174.600 0.072 0.000 1.097 289 S CA -0.428 57.733 58.200 -0.063 0.000 1.045 289 S CB 1.659 64.811 63.200 -0.080 0.000 1.019 289 S HN 0.489 nan 8.310 nan 0.000 0.481 290 V N 6.179 126.047 119.914 -0.077 0.000 2.448 290 V HA 0.507 4.626 4.120 -0.001 0.000 0.295 290 V C -0.259 175.885 176.094 0.082 0.000 1.025 290 V CA -0.676 61.626 62.300 0.003 0.000 0.859 290 V CB 1.491 33.294 31.823 -0.034 0.000 0.988 290 V HN 0.836 nan 8.190 nan 0.000 0.431 291 I N 4.670 125.266 120.570 0.043 0.000 2.342 291 I HA 0.275 4.444 4.170 -0.001 0.000 0.291 291 I C 0.663 176.807 176.117 0.045 0.000 1.010 291 I CA 0.127 61.447 61.300 0.032 0.000 1.308 291 I CB 1.565 39.514 38.000 -0.085 0.000 1.400 291 I HN 0.411 nan 8.210 nan 0.000 0.488 292 V N 4.708 124.678 119.914 0.093 0.000 3.250 292 V HA 0.191 4.310 4.120 -0.001 0.000 0.240 292 V C 1.260 177.409 176.094 0.091 0.000 1.275 292 V CA 0.216 62.575 62.300 0.099 0.000 1.206 292 V CB 0.086 31.993 31.823 0.140 0.000 0.976 292 V HN 0.853 nan 8.190 nan 0.000 0.467 293 G N 0.933 109.793 108.800 0.101 0.000 2.484 293 G HA2 0.334 4.293 3.960 -0.001 0.000 0.235 293 G HA3 0.334 4.293 3.960 -0.001 0.000 0.235 293 G C -0.539 174.404 174.900 0.071 0.000 1.282 293 G CA 0.182 45.348 45.100 0.109 0.000 0.857 293 G HN 0.133 nan 8.290 nan 0.000 0.571 294 V N 5.629 125.604 119.914 0.101 0.000 2.370 294 V HA 0.364 4.483 4.120 -0.001 0.000 0.283 294 V C -1.540 174.520 176.094 -0.057 0.000 1.023 294 V CA -1.174 61.146 62.300 0.033 0.000 0.857 294 V CB 1.650 33.530 31.823 0.094 0.000 0.985 294 V HN 0.728 nan 8.190 nan 0.000 0.443 295 P HA 0.445 nan 4.420 nan 0.000 0.280 295 P C -2.911 174.309 177.300 -0.133 0.000 1.272 295 P CA -2.453 60.592 63.100 -0.091 0.000 0.819 295 P CB 0.390 32.059 31.700 -0.053 0.000 1.122 296 P HA 0.032 nan 4.420 nan 0.000 0.264 296 P C -0.212 177.046 177.300 -0.070 0.000 1.193 296 P CA 0.461 63.500 63.100 -0.102 0.000 0.763 296 P CB -0.265 31.396 31.700 -0.065 0.000 0.810 297 D N 2.533 122.896 120.400 -0.062 0.000 2.648 297 D HA -0.072 4.567 4.640 -0.001 0.000 0.229 297 D C 0.166 176.448 176.300 -0.030 0.000 1.119 297 D CA 1.243 55.219 54.000 -0.039 0.000 0.850 297 D CB -0.002 40.782 40.800 -0.027 0.000 1.169 297 D HN 0.312 nan 8.370 nan 0.000 0.489 298 S N 0.330 116.014 115.700 -0.026 0.000 3.358 298 S HA -0.267 4.203 4.470 -0.001 0.000 0.309 298 S C -0.119 174.467 174.600 -0.022 0.000 1.247 298 S CA 0.756 58.943 58.200 -0.021 0.000 0.961 298 S CB -1.257 61.934 63.200 -0.015 0.000 1.074 298 S HN 0.711 nan 8.310 nan 0.000 0.625 299 Q N 0.600 120.384 119.800 -0.027 0.000 2.245 299 Q HA 0.479 4.818 4.340 -0.001 0.000 0.256 299 Q C -0.295 175.691 176.000 -0.022 0.000 0.942 299 Q CA -0.707 55.083 55.803 -0.021 0.000 0.896 299 Q CB 0.793 29.518 28.738 -0.021 0.000 1.272 299 Q HN 0.219 nan 8.270 nan 0.000 0.442 300 N N 1.143 119.834 118.700 -0.015 0.000 2.492 300 N HA 0.414 5.153 4.740 -0.001 0.000 0.289 300 N C -0.954 174.556 175.510 0.000 0.000 1.133 300 N CA -0.490 52.553 53.050 -0.012 0.000 0.961 300 N CB 0.863 39.345 38.487 -0.008 0.000 1.186 300 N HN 0.357 nan 8.380 nan 0.000 0.493 301 L N -1.672 119.558 121.223 0.010 0.000 2.358 301 L HA 0.785 5.124 4.340 -0.001 0.000 0.268 301 L C 0.288 177.186 176.870 0.047 0.000 1.032 301 L CA -0.662 54.200 54.840 0.037 0.000 0.805 301 L CB 1.278 43.383 42.059 0.075 0.000 1.253 301 L HN 0.291 nan 8.230 nan 0.000 0.452 302 S N 1.509 117.239 115.700 0.049 0.000 2.478 302 S HA 0.908 5.377 4.470 -0.001 0.000 0.312 302 S C -0.639 173.989 174.600 0.046 0.000 1.094 302 S CA -0.608 57.616 58.200 0.040 0.000 1.081 302 S CB 0.651 63.863 63.200 0.020 0.000 1.007 302 S HN 0.809 nan 8.310 nan 0.000 0.475 303 M N 3.177 122.806 119.600 0.047 0.000 2.520 303 M HA 0.577 5.057 4.480 -0.001 0.000 0.280 303 M C -1.188 175.112 176.300 -0.000 0.000 1.232 303 M CA -0.800 54.511 55.300 0.018 0.000 0.892 303 M CB 1.139 33.758 32.600 0.031 0.000 1.728 303 M HN 0.380 nan 8.290 nan 0.000 0.475 304 N N 2.221 120.897 118.700 -0.040 0.000 2.422 304 N HA 0.453 5.192 4.740 -0.001 0.000 0.264 304 N C -2.031 173.451 175.510 -0.047 0.000 1.063 304 N CA -1.912 51.115 53.050 -0.038 0.000 0.959 304 N CB 1.323 39.780 38.487 -0.051 0.000 1.087 304 N HN 0.568 nan 8.380 nan 0.000 0.483 305 P HA -0.110 nan 4.420 nan 0.000 0.228 305 P C 1.253 178.530 177.300 -0.038 0.000 1.151 305 P CA 0.636 63.726 63.100 -0.017 0.000 0.770 305 P CB 0.205 31.907 31.700 0.005 0.000 0.786 306 M N -0.559 119.011 119.600 -0.049 0.000 2.374 306 M HA -0.045 4.435 4.480 -0.001 0.000 0.264 306 M C 1.751 178.001 176.300 -0.084 0.000 1.067 306 M CA 1.445 56.711 55.300 -0.057 0.000 1.103 306 M CB -1.186 31.383 32.600 -0.052 0.000 1.402 306 M HN -0.198 nan 8.290 nan 0.000 0.444 307 L N -1.098 120.057 121.223 -0.113 0.000 2.083 307 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 307 L C 2.085 178.861 176.870 -0.157 0.000 1.083 307 L CA 1.068 55.808 54.840 -0.166 0.000 0.752 307 L CB -0.684 41.224 42.059 -0.251 0.000 0.899 307 L HN 0.364 nan 8.230 nan 0.000 0.433 308 L N -1.492 119.666 121.223 -0.108 0.000 2.168 308 L HA -0.105 4.234 4.340 -0.001 0.000 0.203 308 L C 2.399 179.239 176.870 -0.050 0.000 1.078 308 L CA 0.234 55.033 54.840 -0.069 0.000 0.780 308 L CB -0.304 41.751 42.059 -0.007 0.000 0.939 308 L HN 0.142 nan 8.230 nan 0.000 0.451 309 L N 0.374 121.571 121.223 -0.043 0.000 2.129 309 L HA -0.236 4.104 4.340 -0.001 0.000 0.212 309 L C 2.711 179.554 176.870 -0.044 0.000 1.087 309 L CA 1.929 56.749 54.840 -0.034 0.000 0.757 309 L CB -0.362 41.680 42.059 -0.029 0.000 0.896 309 L HN 0.322 nan 8.230 nan 0.000 0.434 310 S N -1.597 114.065 115.700 -0.064 0.000 2.474 310 S HA 0.139 4.609 4.470 -0.001 0.000 0.235 310 S C 1.539 176.098 174.600 -0.068 0.000 0.997 310 S CA 0.628 58.786 58.200 -0.070 0.000 0.949 310 S CB -0.060 63.084 63.200 -0.094 0.000 0.766 310 S HN 0.626 nan 8.310 nan 0.000 0.517 311 G N 0.521 109.281 108.800 -0.066 0.000 2.370 311 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.174 311 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.174 311 G C 0.081 174.942 174.900 -0.065 0.000 1.002 311 G CA -0.724 44.346 45.100 -0.051 0.000 0.730 311 G HN 0.402 nan 8.290 nan 0.000 0.497 312 R N 0.664 121.102 120.500 -0.104 0.000 2.784 312 R HA 0.470 4.809 4.340 -0.001 0.000 0.266 312 R C -0.292 175.975 176.300 -0.055 0.000 1.044 312 R CA 0.887 56.915 56.100 -0.119 0.000 1.151 312 R CB 0.326 30.515 30.300 -0.185 0.000 1.037 312 R HN 0.123 nan 8.270 nan 0.000 0.478 313 T N 1.722 116.253 114.554 -0.038 0.000 2.792 313 T HA 0.238 4.587 4.350 -0.001 0.000 0.280 313 T C -1.371 173.396 174.700 0.110 0.000 0.990 313 T CA -0.461 61.661 62.100 0.037 0.000 0.960 313 T CB 0.781 69.672 68.868 0.038 0.000 0.939 313 T HN 0.371 nan 8.240 nan 0.000 0.439 314 W N 5.743 127.008 121.300 -0.059 0.000 2.600 314 W HA 0.609 5.268 4.660 -0.001 0.000 0.325 314 W C -0.506 175.979 176.519 -0.056 0.000 1.034 314 W CA -1.535 55.770 57.345 -0.067 0.000 1.226 314 W CB 0.998 30.417 29.460 -0.067 0.000 1.379 314 W HN 0.664 nan 8.180 nan 0.000 0.466 315 K N 3.634 124.093 120.400 0.098 0.000 2.499 315 K HA 0.927 5.246 4.320 -0.001 0.000 0.277 315 K C -0.772 175.756 176.600 -0.121 0.000 1.025 315 K CA -0.945 55.307 56.287 -0.059 0.000 0.900 315 K CB 1.781 34.277 32.500 -0.007 0.000 1.494 315 K HN 0.534 nan 8.250 nan 0.000 0.442 316 G N -0.673 108.046 108.800 -0.134 0.000 2.708 316 G HA2 0.800 4.759 3.960 -0.001 0.000 0.289 316 G HA3 0.800 4.759 3.960 -0.001 0.000 0.289 316 G C -1.770 173.069 174.900 -0.102 0.000 1.416 316 G CA -0.561 44.464 45.100 -0.125 0.000 0.829 316 G HN 0.835 nan 8.290 nan 0.000 0.480 317 A N -0.501 122.267 122.820 -0.086 0.000 2.597 317 A HA 0.633 4.952 4.320 -0.001 0.000 0.292 317 A C -1.600 175.961 177.584 -0.038 0.000 1.057 317 A CA -0.550 51.439 52.037 -0.079 0.000 0.674 317 A CB 1.161 20.128 19.000 -0.054 0.000 1.278 317 A HN 0.697 nan 8.150 nan 0.000 0.416 318 I N 1.295 121.852 120.570 -0.022 0.000 2.385 318 I HA 0.415 4.584 4.170 -0.001 0.000 0.294 318 I C 0.515 176.795 176.117 0.272 0.000 0.988 318 I CA -0.206 61.161 61.300 0.113 0.000 1.265 318 I CB 0.649 38.691 38.000 0.068 0.000 1.388 318 I HN 0.883 nan 8.210 nan 0.000 0.480 319 F N 5.863 125.920 119.950 0.178 0.000 2.943 319 F HA -0.232 4.294 4.527 -0.001 0.000 0.258 319 F C 1.352 177.227 175.800 0.125 0.000 0.995 319 F CA 0.804 58.899 58.000 0.157 0.000 0.896 319 F CB -1.191 37.778 39.000 -0.052 0.000 0.821 319 F HN 0.902 nan 8.300 nan 0.000 0.828 320 G N 0.595 109.365 108.800 -0.050 0.000 2.337 320 G HA2 0.070 4.030 3.960 -0.001 0.000 0.290 320 G HA3 0.070 4.030 3.960 -0.001 0.000 0.290 320 G C 2.154 176.793 174.900 -0.435 0.000 1.003 320 G CA 1.316 46.257 45.100 -0.264 0.000 0.825 320 G HN 2.426 nan 8.290 nan 0.000 0.509 321 G N -2.228 106.450 108.800 -0.204 0.000 2.184 321 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.264 321 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.264 321 G C 0.419 175.239 174.900 -0.133 0.000 0.975 321 G CA 0.526 45.520 45.100 -0.177 0.000 0.642 321 G HN 1.100 nan 8.290 nan 0.000 0.536 322 F N 1.622 121.563 119.950 -0.015 0.000 2.484 322 F HA 0.410 4.936 4.527 -0.001 0.000 0.360 322 F C 1.299 177.186 175.800 0.144 0.000 1.101 322 F CA -0.211 57.801 58.000 0.020 0.000 1.251 322 F CB 0.736 39.650 39.000 -0.143 0.000 1.132 322 F HN -0.062 nan 8.300 nan 0.000 0.570 323 K N 2.409 123.010 120.400 0.336 0.000 2.349 323 K HA 0.089 4.409 4.320 -0.001 0.000 0.289 323 K C 1.216 177.956 176.600 0.234 0.000 1.064 323 K CA 0.088 56.509 56.287 0.223 0.000 0.947 323 K CB 0.738 33.330 32.500 0.154 0.000 1.007 323 K HN 0.784 nan 8.250 nan 0.000 0.478 324 S N 3.584 119.408 115.700 0.208 0.000 2.359 324 S HA -0.284 4.186 4.470 -0.001 0.000 0.222 324 S C 1.882 176.533 174.600 0.085 0.000 1.038 324 S CA 1.240 59.538 58.200 0.162 0.000 1.051 324 S CB -0.118 63.023 63.200 -0.098 0.000 0.944 324 S HN 0.639 nan 8.310 nan 0.000 0.433 325 K N 0.843 121.265 120.400 0.036 0.000 2.097 325 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 325 K C 1.644 178.266 176.600 0.037 0.000 1.050 325 K CA 1.629 57.930 56.287 0.023 0.000 0.938 325 K CB -0.191 32.314 32.500 0.007 0.000 0.718 325 K HN 0.401 nan 8.250 nan 0.000 0.442 326 D N -0.526 119.906 120.400 0.054 0.000 2.137 326 D HA -0.053 4.587 4.640 -0.001 0.000 0.202 326 D C 1.800 178.126 176.300 0.044 0.000 0.970 326 D CA 1.075 55.106 54.000 0.052 0.000 0.837 326 D CB 0.029 40.870 40.800 0.069 0.000 0.981 326 D HN 0.082 nan 8.370 nan 0.000 0.475 327 S N 0.029 115.754 115.700 0.042 0.000 2.446 327 S HA -0.015 4.455 4.470 -0.001 0.000 0.225 327 S C 2.321 176.862 174.600 -0.098 0.000 1.016 327 S CA 0.043 58.206 58.200 -0.062 0.000 0.943 327 S CB 0.089 63.158 63.200 -0.219 0.000 0.786 327 S HN 0.039 nan 8.310 nan 0.000 0.508 328 V N 3.208 123.122 119.914 0.000 0.000 2.255 328 V HA -0.126 3.993 4.120 -0.001 0.000 0.247 328 V C -0.684 175.421 176.094 0.018 0.000 1.051 328 V CA 1.884 64.201 62.300 0.029 0.000 1.018 328 V CB -1.711 30.164 31.823 0.085 0.000 0.641 328 V HN 0.327 nan 8.190 nan 0.000 0.445 329 P HA -0.156 nan 4.420 nan 0.000 0.215 329 P C 1.496 178.811 177.300 0.025 0.000 1.153 329 P CA 1.511 64.625 63.100 0.022 0.000 0.853 329 P CB -0.077 31.635 31.700 0.020 0.000 0.788 330 K N -0.680 119.730 120.400 0.017 0.000 2.097 330 K HA -0.034 4.286 4.320 -0.001 0.000 0.205 330 K C 2.108 178.741 176.600 0.054 0.000 1.050 330 K CA 0.963 57.268 56.287 0.030 0.000 0.938 330 K CB -0.707 31.812 32.500 0.031 0.000 0.718 330 K HN 0.127 nan 8.250 nan 0.000 0.442 331 L N 0.616 121.858 121.223 0.033 0.000 2.083 331 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 331 L C 2.287 179.292 176.870 0.225 0.000 1.083 331 L CA 0.871 55.796 54.840 0.141 0.000 0.752 331 L CB -0.422 41.648 42.059 0.018 0.000 0.899 331 L HN -0.017 nan 8.230 nan 0.000 0.433 332 V N -0.114 119.869 119.914 0.115 0.000 2.295 332 V HA -0.302 3.817 4.120 -0.001 0.000 0.246 332 V C 2.760 178.900 176.094 0.076 0.000 1.049 332 V CA 1.778 64.138 62.300 0.099 0.000 1.024 332 V CB -0.947 30.910 31.823 0.056 0.000 0.648 332 V HN 0.489 nan 8.190 nan 0.000 0.447 333 A N 0.137 122.984 122.820 0.045 0.000 1.892 333 A HA -0.307 4.012 4.320 -0.001 0.000 0.218 333 A C 1.988 179.551 177.584 -0.034 0.000 1.188 333 A CA 2.279 54.320 52.037 0.007 0.000 0.631 333 A CB -0.774 18.233 19.000 0.013 0.000 0.822 333 A HN 0.559 nan 8.150 nan 0.000 0.447 334 D N -1.259 119.142 120.400 0.001 0.000 2.149 334 D HA -0.144 4.495 4.640 -0.001 0.000 0.198 334 D C 1.582 177.677 176.300 -0.342 0.000 0.990 334 D CA 1.352 55.317 54.000 -0.058 0.000 0.839 334 D CB -0.445 40.437 40.800 0.137 0.000 0.948 334 D HN 0.528 nan 8.370 nan 0.000 0.460 335 F N 0.955 120.507 119.950 -0.664 0.000 2.186 335 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 335 F C 2.061 177.564 175.800 -0.496 0.000 1.090 335 F CA 0.944 58.341 58.000 -1.005 0.000 1.307 335 F CB -0.065 38.429 39.000 -0.843 0.000 1.019 335 F HN -0.206 nan 8.300 nan 0.000 0.489 336 M N 0.557 119.937 119.600 -0.367 0.000 2.159 336 M HA -0.031 4.448 4.480 -0.001 0.000 0.263 336 M C 2.256 178.352 176.300 -0.340 0.000 1.063 336 M CA 1.422 56.534 55.300 -0.313 0.000 1.110 336 M CB -1.963 30.572 32.600 -0.108 0.000 1.374 336 M HN 0.287 nan 8.290 nan 0.000 0.411 337 A N -1.074 121.571 122.820 -0.292 0.000 2.259 337 A HA 0.056 4.375 4.320 -0.001 0.000 0.208 337 A C 1.281 178.700 177.584 -0.274 0.000 1.201 337 A CA 0.482 52.386 52.037 -0.222 0.000 0.824 337 A CB -0.445 18.472 19.000 -0.138 0.000 0.838 337 A HN 0.526 nan 8.150 nan 0.000 0.485 338 K N -1.452 118.683 120.400 -0.443 0.000 3.230 338 K HA -0.168 4.152 4.320 -0.001 0.000 0.285 338 K C 0.809 177.244 176.600 -0.275 0.000 1.196 338 K CA 1.157 57.199 56.287 -0.408 0.000 0.838 338 K CB -0.989 31.345 32.500 -0.277 0.000 1.262 338 K HN 0.399 nan 8.250 nan 0.000 0.492 339 K N -0.289 119.945 120.400 -0.276 0.000 2.288 339 K HA 0.006 4.326 4.320 -0.001 0.000 0.201 339 K C 0.759 177.406 176.600 0.079 0.000 1.048 339 K CA 1.391 57.640 56.287 -0.063 0.000 0.956 339 K CB -0.076 32.450 32.500 0.044 0.000 0.746 339 K HN 0.407 nan 8.250 nan 0.000 0.461 340 F N -2.208 117.710 119.950 -0.052 0.000 2.711 340 F HA 0.672 5.199 4.527 -0.001 0.000 0.313 340 F C -1.361 174.421 175.800 -0.031 0.000 1.141 340 F CA -2.008 55.972 58.000 -0.033 0.000 0.941 340 F CB 0.743 39.667 39.000 -0.127 0.000 1.349 340 F HN -0.221 nan 8.300 nan 0.000 0.464 341 A N 1.210 124.193 122.820 0.273 0.000 2.337 341 A HA 0.827 5.147 4.320 -0.001 0.000 0.331 341 A C -0.556 177.163 177.584 0.225 0.000 1.137 341 A CA -0.704 51.462 52.037 0.215 0.000 0.807 341 A CB 1.310 20.393 19.000 0.138 0.000 1.250 341 A HN 0.988 nan 8.150 nan 0.000 0.468 342 L N -0.124 121.224 121.223 0.208 0.000 2.685 342 L HA 0.116 4.455 4.340 -0.001 0.000 0.235 342 L C 1.112 178.021 176.870 0.064 0.000 1.070 342 L CA 0.085 54.951 54.840 0.043 0.000 0.888 342 L CB -0.072 41.865 42.059 -0.202 0.000 1.203 342 L HN 0.667 nan 8.230 nan 0.000 0.499 343 D N 1.412 121.870 120.400 0.096 0.000 2.133 343 D HA -0.163 4.477 4.640 -0.001 0.000 0.192 343 D C -0.721 175.614 176.300 0.058 0.000 1.001 343 D CA 1.612 55.653 54.000 0.068 0.000 0.844 343 D CB -1.318 39.521 40.800 0.064 0.000 0.944 343 D HN 0.229 nan 8.370 nan 0.000 0.447 344 P HA -0.085 nan 4.420 nan 0.000 0.221 344 P C 1.533 178.877 177.300 0.073 0.000 1.145 344 P CA 0.828 63.969 63.100 0.069 0.000 0.795 344 P CB -0.117 31.632 31.700 0.083 0.000 0.775 345 L N -1.602 119.669 121.223 0.080 0.000 2.341 345 L HA 0.095 4.434 4.340 -0.001 0.000 0.214 345 L C 1.253 178.160 176.870 0.062 0.000 1.115 345 L CA 0.211 55.099 54.840 0.080 0.000 0.820 345 L CB -0.437 41.679 42.059 0.095 0.000 0.944 345 L HN -0.129 nan 8.230 nan 0.000 0.452 346 I N 0.734 121.333 120.570 0.048 0.000 2.291 346 I HA 0.018 4.187 4.170 -0.001 0.000 0.292 346 I C 1.319 177.451 176.117 0.026 0.000 1.064 346 I CA -0.012 61.310 61.300 0.038 0.000 1.269 346 I CB 1.116 39.130 38.000 0.023 0.000 1.418 346 I HN 0.077 nan 8.210 nan 0.000 0.485 347 T N 0.650 115.233 114.554 0.048 0.000 2.990 347 T HA 0.205 4.554 4.350 -0.001 0.000 0.250 347 T C 0.381 174.959 174.700 -0.203 0.000 1.041 347 T CA 0.266 62.354 62.100 -0.021 0.000 1.010 347 T CB 0.053 68.975 68.868 0.090 0.000 1.003 347 T HN 0.531 nan 8.240 nan 0.000 0.499 348 H N -0.645 118.415 119.070 -0.017 0.000 2.996 348 H HA 0.728 5.283 4.556 -0.001 0.000 0.368 348 H C -1.547 173.763 175.328 -0.030 0.000 1.185 348 H CA -0.683 55.350 56.048 -0.024 0.000 1.160 348 H CB 2.302 32.044 29.762 -0.034 0.000 1.820 348 H HN 0.054 nan 8.280 nan 0.000 0.547 349 V N 3.931 123.897 119.914 0.086 0.000 2.588 349 V HA 0.511 4.630 4.120 -0.001 0.000 0.304 349 V C -0.684 175.420 176.094 0.018 0.000 1.042 349 V CA -0.551 61.769 62.300 0.033 0.000 0.877 349 V CB 1.609 33.440 31.823 0.012 0.000 0.996 349 V HN 0.496 nan 8.190 nan 0.000 0.425 350 L N 5.684 126.898 121.223 -0.015 0.000 2.415 350 L HA 0.621 4.960 4.340 -0.001 0.000 0.256 350 L C -2.669 174.160 176.870 -0.069 0.000 1.010 350 L CA -1.925 52.891 54.840 -0.039 0.000 0.826 350 L CB 3.495 45.518 42.059 -0.060 0.000 1.405 350 L HN 0.399 nan 8.230 nan 0.000 0.410 351 P HA 0.034 nan 4.420 nan 0.000 0.275 351 P C 0.540 177.761 177.300 -0.132 0.000 1.227 351 P CA -0.251 62.800 63.100 -0.081 0.000 0.781 351 P CB 0.698 32.368 31.700 -0.049 0.000 0.906 352 F N 3.452 123.161 119.950 -0.402 0.000 2.147 352 F HA -0.248 4.279 4.527 -0.001 0.000 0.301 352 F C 1.592 177.202 175.800 -0.317 0.000 1.084 352 F CA 1.951 59.630 58.000 -0.534 0.000 1.268 352 F CB -0.735 37.755 39.000 -0.849 0.000 1.009 352 F HN 0.301 nan 8.300 nan 0.000 0.486 353 E N 0.032 120.007 120.200 -0.375 0.000 2.265 353 E HA -0.168 4.181 4.350 -0.001 0.000 0.196 353 E C 1.400 177.798 176.600 -0.336 0.000 0.996 353 E CA 1.160 57.328 56.400 -0.387 0.000 0.832 353 E CB -0.252 29.361 29.700 -0.146 0.000 0.756 353 E HN 0.355 nan 8.360 nan 0.000 0.491 354 K N 0.303 120.540 120.400 -0.271 0.000 2.577 354 K HA 0.210 4.530 4.320 -0.001 0.000 0.210 354 K C 1.219 177.691 176.600 -0.213 0.000 1.048 354 K CA -0.189 55.982 56.287 -0.193 0.000 1.188 354 K CB 0.085 32.511 32.500 -0.123 0.000 0.910 354 K HN 0.128 nan 8.250 nan 0.000 0.483 355 I N 0.940 121.301 120.570 -0.349 0.000 2.151 355 I HA -0.427 3.743 4.170 -0.001 0.000 0.243 355 I C 1.425 177.503 176.117 -0.064 0.000 1.080 355 I CA 1.550 62.659 61.300 -0.319 0.000 1.339 355 I CB 0.102 37.725 38.000 -0.627 0.000 1.039 355 I HN 0.402 nan 8.210 nan 0.000 0.409 356 N N 0.689 119.359 118.700 -0.049 0.000 2.149 356 N HA -0.256 4.484 4.740 -0.001 0.000 0.188 356 N C 1.732 177.281 175.510 0.064 0.000 1.019 356 N CA 1.570 54.654 53.050 0.056 0.000 0.857 356 N CB -0.386 38.107 38.487 0.011 0.000 0.997 356 N HN 0.549 nan 8.380 nan 0.000 0.426 357 E N 0.168 120.364 120.200 -0.006 0.000 2.051 357 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 357 E C 2.005 178.578 176.600 -0.044 0.000 0.991 357 E CA 1.045 57.428 56.400 -0.028 0.000 0.799 357 E CB -0.221 29.446 29.700 -0.055 0.000 0.748 357 E HN 0.397 nan 8.360 nan 0.000 0.449 358 G N 0.148 108.911 108.800 -0.061 0.000 2.418 358 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.217 358 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.217 358 G C 1.251 176.071 174.900 -0.134 0.000 1.158 358 G CA 0.442 45.460 45.100 -0.136 0.000 0.771 358 G HN 0.160 nan 8.290 nan 0.000 0.545 359 F N 1.494 121.394 119.950 -0.083 0.000 2.234 359 F HA 0.037 4.563 4.527 -0.001 0.000 0.299 359 F C 2.376 178.160 175.800 -0.028 0.000 1.087 359 F CA 1.218 59.207 58.000 -0.018 0.000 1.340 359 F CB 0.023 39.065 39.000 0.070 0.000 1.031 359 F HN 0.070 nan 8.300 nan 0.000 0.500 360 D N 0.206 120.671 120.400 0.110 0.000 2.144 360 D HA -0.136 4.503 4.640 -0.001 0.000 0.199 360 D C 2.431 178.714 176.300 -0.030 0.000 0.984 360 D CA 1.084 55.107 54.000 0.038 0.000 0.834 360 D CB -0.493 40.316 40.800 0.014 0.000 0.955 360 D HN 0.258 nan 8.370 nan 0.000 0.465 361 L N 0.079 121.243 121.223 -0.099 0.000 2.056 361 L HA -0.132 4.207 4.340 -0.001 0.000 0.207 361 L C 2.438 179.226 176.870 -0.137 0.000 1.078 361 L CA 0.462 55.194 54.840 -0.179 0.000 0.749 361 L CB -0.358 41.470 42.059 -0.385 0.000 0.901 361 L HN 0.049 nan 8.230 nan 0.000 0.433 362 L N 0.007 121.149 121.223 -0.136 0.000 2.046 362 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 362 L C 2.707 179.558 176.870 -0.031 0.000 1.077 362 L CA 1.681 56.460 54.840 -0.102 0.000 0.747 362 L CB -0.364 41.601 42.059 -0.157 0.000 0.896 362 L HN 0.060 nan 8.230 nan 0.000 0.432 363 R N -0.817 119.687 120.500 0.007 0.000 2.148 363 R HA -0.082 4.257 4.340 -0.001 0.000 0.227 363 R C 2.355 178.667 176.300 0.019 0.000 1.103 363 R CA 1.234 57.356 56.100 0.036 0.000 0.983 363 R CB -0.431 29.909 30.300 0.067 0.000 0.874 363 R HN 0.629 nan 8.270 nan 0.000 0.451 364 S N -1.077 114.623 115.700 -0.000 0.000 2.496 364 S HA 0.073 4.543 4.470 -0.001 0.000 0.224 364 S C 1.535 176.132 174.600 -0.004 0.000 0.996 364 S CA 0.649 58.847 58.200 -0.003 0.000 0.927 364 S CB 0.544 63.736 63.200 -0.014 0.000 0.774 364 S HN 0.489 nan 8.310 nan 0.000 0.524 365 G N 0.956 109.752 108.800 -0.007 0.000 2.195 365 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.246 365 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.246 365 G C 0.644 175.544 174.900 -0.001 0.000 0.984 365 G CA 0.372 45.471 45.100 -0.002 0.000 0.633 365 G HN 0.547 nan 8.290 nan 0.000 0.525 366 E N 0.580 120.774 120.200 -0.010 0.000 2.106 366 E HA 0.070 4.419 4.350 -0.001 0.000 0.192 366 E C 1.820 178.455 176.600 0.058 0.000 0.984 366 E CA 1.201 57.611 56.400 0.017 0.000 0.806 366 E CB -0.034 29.665 29.700 -0.001 0.000 0.750 366 E HN 0.725 nan 8.360 nan 0.000 0.458 367 S N -0.798 114.894 115.700 -0.014 0.000 2.767 367 S HA 0.358 4.827 4.470 -0.001 0.000 0.300 367 S C 0.724 175.351 174.600 0.045 0.000 1.123 367 S CA -0.944 57.291 58.200 0.058 0.000 0.992 367 S CB 1.451 64.587 63.200 -0.106 0.000 1.138 367 S HN -0.088 nan 8.310 nan 0.000 0.550 368 I N -0.183 120.434 120.570 0.079 0.000 4.728 368 I HA 0.379 4.548 4.170 -0.001 0.000 0.233 368 I C 0.332 176.468 176.117 0.031 0.000 1.004 368 I CA 0.408 61.742 61.300 0.056 0.000 1.677 368 I CB -0.455 37.588 38.000 0.071 0.000 1.509 368 I HN 0.486 nan 8.210 nan 0.000 0.463 369 R N 1.236 121.763 120.500 0.046 0.000 2.439 369 R HA 0.433 4.773 4.340 -0.001 0.000 0.310 369 R C -0.997 175.321 176.300 0.030 0.000 0.955 369 R CA -0.353 55.758 56.100 0.018 0.000 0.853 369 R CB 1.367 31.683 30.300 0.027 0.000 1.171 369 R HN 0.170 nan 8.270 nan 0.000 0.449 370 T N 4.306 118.846 114.554 -0.024 0.000 2.767 370 T HA 0.432 4.781 4.350 -0.001 0.000 0.288 370 T C 0.505 175.187 174.700 -0.029 0.000 0.963 370 T CA -0.431 61.656 62.100 -0.022 0.000 1.019 370 T CB 0.746 69.546 68.868 -0.113 0.000 0.923 370 T HN 0.187 nan 8.240 nan 0.000 0.468 371 I N 4.388 124.957 120.570 -0.001 0.000 2.331 371 I HA 0.349 4.518 4.170 -0.001 0.000 0.292 371 I C 0.069 176.172 176.117 -0.022 0.000 0.998 371 I CA -0.814 60.486 61.300 -0.000 0.000 1.267 371 I CB 1.017 39.024 38.000 0.012 0.000 1.386 371 I HN 0.478 nan 8.210 nan 0.000 0.476 372 L N 6.278 127.481 121.223 -0.033 0.000 2.282 372 L HA 0.453 4.792 4.340 -0.001 0.000 0.288 372 L C 0.276 177.063 176.870 -0.139 0.000 1.033 372 L CA -0.446 54.330 54.840 -0.107 0.000 0.807 372 L CB 1.539 43.511 42.059 -0.145 0.000 1.209 372 L HN 0.631 nan 8.230 nan 0.000 0.423 373 T N -0.615 113.846 114.554 -0.154 0.000 2.888 373 T HA 0.635 4.984 4.350 -0.001 0.000 0.284 373 T C -0.281 174.294 174.700 -0.209 0.000 1.017 373 T CA -0.606 61.447 62.100 -0.078 0.000 1.022 373 T CB 1.556 70.427 68.868 0.006 0.000 1.013 373 T HN 0.061 nan 8.240 nan 0.000 0.465 374 F N 0.000 119.943 119.950 -0.012 0.000 2.286 374 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 374 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 374 F CB 0.000 38.904 39.000 -0.159 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574