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 1vbk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNVVIVRYGE IGTKSRQTRS WFEKILMNNI REALVTEEVP YKEIFSRHGR DATA SEQUENCE IIVKTNSPKE AANVLVRVFG IVSISPAMEV EASLEKINRT ALLMFRKKAK DATA SEQUENCE EVGKERPKFR VTARRITKEF PLDSLEIQAK VGEYILNNEN CEVDLKNYDI DATA SEQUENCE EIGIEIMQGK AYIYTEKIKG WGGLPIGTEG RMIGILHDEL SALAIFLMMK DATA SEQUENCE RGVEVIPVYI GKDDKNLEKV RSLWNLLKRY SYGSKGFLVV AESFDRVLKL DATA SEQUENCE IRDFGVKGVI KGLRPNDLNS EVSEITEDFK MFPVPVYYPL IALPEEYIKS DATA SEQUENCE VKERLGL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.634 32.600 0.056 0.000 1.302 2 N N -0.453 118.286 118.700 0.064 0.000 2.036 2 N HA 0.361 5.098 4.740 -0.005 0.000 0.228 2 N C -0.800 174.755 175.510 0.075 0.000 1.368 2 N CA 0.069 53.158 53.050 0.065 0.000 0.846 2 N CB 0.882 39.408 38.487 0.065 0.000 1.145 2 N HN 0.560 nan 8.380 nan 0.000 0.502 3 V N -3.570 116.390 119.914 0.077 0.000 3.202 3 V HA 0.828 4.945 4.120 -0.005 0.000 0.306 3 V C -1.423 174.673 176.094 0.003 0.000 1.283 3 V CA -0.962 61.367 62.300 0.048 0.000 1.065 3 V CB 2.123 34.003 31.823 0.096 0.000 1.079 3 V HN -0.248 nan 8.190 nan 0.000 0.448 4 V N 2.051 121.927 119.914 -0.064 0.000 2.577 4 V HA 0.536 4.653 4.120 -0.005 0.000 0.303 4 V C -0.346 175.651 176.094 -0.161 0.000 1.042 4 V CA -0.322 61.920 62.300 -0.096 0.000 0.872 4 V CB 1.558 33.321 31.823 -0.100 0.000 0.998 4 V HN 0.785 nan 8.190 nan 0.000 0.423 5 I N 4.957 125.418 120.570 -0.181 0.000 2.342 5 I HA 0.393 4.560 4.170 -0.005 0.000 0.291 5 I C -0.417 175.592 176.117 -0.179 0.000 1.010 5 I CA -0.510 60.650 61.300 -0.233 0.000 1.308 5 I CB 1.577 39.410 38.000 -0.277 0.000 1.400 5 I HN 0.261 nan 8.210 nan 0.000 0.488 6 V N 7.493 127.328 119.914 -0.130 0.000 2.384 6 V HA 0.433 4.550 4.120 -0.005 0.000 0.287 6 V C 0.089 176.193 176.094 0.017 0.000 1.020 6 V CA -0.680 61.600 62.300 -0.035 0.000 0.850 6 V CB 1.377 33.205 31.823 0.008 0.000 0.987 6 V HN 0.683 nan 8.190 nan 0.000 0.436 7 R N 4.452 124.945 120.500 -0.011 0.000 2.532 7 R HA 0.769 5.106 4.340 -0.005 0.000 0.295 7 R C -1.213 175.109 176.300 0.038 0.000 0.968 7 R CA -0.582 55.450 56.100 -0.112 0.000 0.916 7 R CB 1.968 32.189 30.300 -0.132 0.000 1.124 7 R HN 0.789 nan 8.270 nan 0.000 0.463 8 Y N -1.932 118.389 120.300 0.035 0.000 2.744 8 Y HA 0.700 5.247 4.550 -0.005 0.000 0.330 8 Y C -0.086 175.812 175.900 -0.004 0.000 1.263 8 Y CA -1.271 56.877 58.100 0.081 0.000 1.065 8 Y CB 0.744 39.335 38.460 0.218 0.000 1.306 8 Y HN 0.840 nan 8.280 nan 0.000 0.459 9 G N 1.087 109.999 108.800 0.186 0.000 2.862 9 G HA2 0.266 4.223 3.960 -0.005 0.000 0.686 9 G HA3 0.266 4.223 3.960 -0.005 0.000 0.686 9 G C -1.249 173.643 174.900 -0.013 0.000 1.134 9 G CA -0.279 44.810 45.100 -0.019 0.000 0.791 9 G HN 1.332 nan 8.290 nan 0.000 0.592 10 E N 2.139 122.333 120.200 -0.009 0.000 2.335 10 E HA 0.549 4.896 4.350 -0.005 0.000 0.280 10 E C 0.061 176.658 176.600 -0.005 0.000 0.918 10 E CA -1.430 54.971 56.400 0.002 0.000 0.765 10 E CB 1.470 31.189 29.700 0.033 0.000 1.218 10 E HN 0.469 nan 8.360 nan 0.000 0.425 11 I N 1.921 122.486 120.570 -0.008 0.000 2.880 11 I HA 0.026 4.193 4.170 -0.005 0.000 0.296 11 I C 1.668 177.785 176.117 -0.000 0.000 1.220 11 I CA 2.051 63.347 61.300 -0.007 0.000 1.435 11 I CB -0.394 37.603 38.000 -0.004 0.000 1.339 11 I HN 1.105 nan 8.210 nan 0.000 0.583 12 G N 3.961 112.760 108.800 -0.002 0.000 2.184 12 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.264 12 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.264 12 G C 0.551 175.453 174.900 0.003 0.000 0.975 12 G CA 0.550 45.650 45.100 0.001 0.000 0.642 12 G HN 0.784 nan 8.290 nan 0.000 0.536 13 T N 0.176 114.733 114.554 0.005 0.000 2.882 13 T HA 0.615 4.962 4.350 -0.005 0.000 0.287 13 T C -0.174 174.535 174.700 0.015 0.000 0.992 13 T CA -0.133 61.976 62.100 0.015 0.000 1.076 13 T CB 0.650 69.537 68.868 0.031 0.000 0.961 13 T HN 0.237 nan 8.240 nan 0.000 0.490 14 K N 2.419 122.833 120.400 0.025 0.000 2.292 14 K HA 0.600 4.917 4.320 -0.005 0.000 0.257 14 K C -0.932 175.702 176.600 0.057 0.000 0.940 14 K CA -0.531 55.774 56.287 0.029 0.000 0.811 14 K CB 2.025 34.536 32.500 0.019 0.000 1.120 14 K HN 0.416 nan 8.250 nan 0.000 0.428 15 S N 1.573 117.318 115.700 0.074 0.000 2.561 15 S HA 0.249 4.716 4.470 -0.005 0.000 0.303 15 S C 0.686 175.345 174.600 0.098 0.000 1.110 15 S CA -0.922 57.354 58.200 0.127 0.000 1.034 15 S CB 0.627 63.974 63.200 0.245 0.000 1.010 15 S HN 0.718 nan 8.310 nan 0.000 0.482 16 R N 3.065 123.611 120.500 0.076 0.000 2.237 16 R HA 0.080 4.417 4.340 -0.005 0.000 0.219 16 R C 0.277 176.624 176.300 0.077 0.000 1.080 16 R CA 0.534 56.667 56.100 0.055 0.000 0.995 16 R CB -0.121 30.194 30.300 0.024 0.000 0.875 16 R HN 0.462 nan 8.270 nan 0.000 0.462 17 Q N 1.908 121.783 119.800 0.126 0.000 2.260 17 Q HA 0.127 4.464 4.340 -0.005 0.000 0.238 17 Q C -0.089 176.036 176.000 0.209 0.000 0.948 17 Q CA 0.116 56.024 55.803 0.176 0.000 0.895 17 Q CB 1.802 30.678 28.738 0.230 0.000 1.218 17 Q HN 0.307 nan 8.270 nan 0.000 0.470 18 T N -2.282 112.424 114.554 0.253 0.000 2.828 18 T HA 0.184 4.531 4.350 -0.005 0.000 0.290 18 T C 1.128 175.946 174.700 0.196 0.000 1.019 18 T CA -0.519 61.700 62.100 0.198 0.000 1.031 18 T CB 1.028 70.023 68.868 0.213 0.000 1.001 18 T HN 0.707 nan 8.240 nan 0.000 0.531 19 R N 0.625 121.187 120.500 0.102 0.000 2.091 19 R HA -0.135 4.202 4.340 -0.005 0.000 0.238 19 R C 2.319 178.680 176.300 0.103 0.000 1.136 19 R CA 2.020 58.163 56.100 0.071 0.000 0.959 19 R CB -0.852 29.460 30.300 0.019 0.000 0.856 19 R HN 0.703 nan 8.270 nan 0.000 0.437 20 S N -0.070 115.641 115.700 0.019 0.000 2.359 20 S HA -0.162 4.304 4.470 -0.005 0.000 0.224 20 S C 1.409 175.910 174.600 -0.164 0.000 1.035 20 S CA 1.597 59.724 58.200 -0.122 0.000 1.018 20 S CB -0.371 62.668 63.200 -0.269 0.000 0.876 20 S HN 0.522 nan 8.310 nan 0.000 0.448 21 W N 0.497 121.841 121.300 0.075 0.000 2.436 21 W HA 0.061 4.718 4.660 -0.005 0.000 0.284 21 W C 2.011 178.567 176.519 0.061 0.000 1.225 21 W CA -0.009 57.367 57.345 0.052 0.000 1.271 21 W CB -0.456 29.029 29.460 0.041 0.000 1.114 21 W HN 0.261 nan 8.180 nan 0.000 0.559 22 F N 1.879 121.918 119.950 0.148 0.000 2.095 22 F HA -0.249 4.275 4.527 -0.005 0.000 0.298 22 F C 2.050 177.802 175.800 -0.080 0.000 1.104 22 F CA 2.216 60.238 58.000 0.037 0.000 1.232 22 F CB -0.579 38.432 39.000 0.018 0.000 0.987 22 F HN -0.103 nan 8.300 nan 0.000 0.475 23 E N 0.035 120.368 120.200 0.221 0.000 2.072 23 E HA -0.203 4.144 4.350 -0.005 0.000 0.191 23 E C 2.149 178.707 176.600 -0.069 0.000 0.985 23 E CA 1.340 57.734 56.400 -0.010 0.000 0.801 23 E CB -0.184 29.515 29.700 -0.002 0.000 0.750 23 E HN 0.448 nan 8.360 nan 0.000 0.452 24 K N 0.570 120.951 120.400 -0.032 0.000 2.057 24 K HA -0.099 4.218 4.320 -0.005 0.000 0.207 24 K C 2.143 178.748 176.600 0.007 0.000 1.049 24 K CA 1.008 57.282 56.287 -0.022 0.000 0.931 24 K CB -0.074 32.403 32.500 -0.038 0.000 0.714 24 K HN 0.127 nan 8.250 nan 0.000 0.440 25 I N 0.786 121.368 120.570 0.020 0.000 2.315 25 I HA -0.244 3.923 4.170 -0.005 0.000 0.248 25 I C 2.268 178.308 176.117 -0.128 0.000 1.117 25 I CA 0.557 61.838 61.300 -0.032 0.000 1.404 25 I CB -0.146 37.823 38.000 -0.052 0.000 1.071 25 I HN 0.112 nan 8.210 nan 0.000 0.419 26 L N 0.560 121.648 121.223 -0.227 0.000 2.056 26 L HA -0.159 4.178 4.340 -0.005 0.000 0.207 26 L C 2.377 179.146 176.870 -0.168 0.000 1.078 26 L CA 1.850 56.540 54.840 -0.251 0.000 0.749 26 L CB -0.473 41.364 42.059 -0.369 0.000 0.901 26 L HN 0.149 nan 8.230 nan 0.000 0.433 27 M N -0.764 118.752 119.600 -0.140 0.000 2.229 27 M HA -0.191 4.286 4.480 -0.005 0.000 0.264 27 M C 2.027 178.266 176.300 -0.102 0.000 1.063 27 M CA 1.841 57.070 55.300 -0.118 0.000 1.114 27 M CB -0.611 31.940 32.600 -0.081 0.000 1.387 27 M HN 0.462 nan 8.290 nan 0.000 0.420 28 N N 0.970 119.629 118.700 -0.068 0.000 2.084 28 N HA -0.172 4.565 4.740 -0.005 0.000 0.190 28 N C 1.286 176.762 175.510 -0.057 0.000 1.030 28 N CA 1.715 54.741 53.050 -0.040 0.000 0.849 28 N CB -0.043 38.439 38.487 -0.008 0.000 1.012 28 N HN 0.216 nan 8.380 nan 0.000 0.423 29 N N 0.250 118.909 118.700 -0.068 0.000 2.244 29 N HA -0.064 4.673 4.740 -0.005 0.000 0.183 29 N C 1.664 177.104 175.510 -0.117 0.000 1.016 29 N CA 0.799 53.817 53.050 -0.053 0.000 0.866 29 N CB -0.221 38.240 38.487 -0.043 0.000 0.980 29 N HN 0.424 nan 8.380 nan 0.000 0.430 30 I N 0.776 121.249 120.570 -0.161 0.000 2.252 30 I HA -0.198 3.969 4.170 -0.005 0.000 0.245 30 I C 2.637 178.581 176.117 -0.288 0.000 1.102 30 I CA 0.760 61.919 61.300 -0.235 0.000 1.385 30 I CB -0.126 37.738 38.000 -0.227 0.000 1.064 30 I HN 0.102 nan 8.210 nan 0.000 0.414 31 R N 0.976 121.332 120.500 -0.238 0.000 2.073 31 R HA -0.188 4.149 4.340 -0.005 0.000 0.234 31 R C 2.191 178.415 176.300 -0.128 0.000 1.134 31 R CA 1.477 57.445 56.100 -0.220 0.000 0.952 31 R CB -0.088 30.158 30.300 -0.090 0.000 0.850 31 R HN 0.259 nan 8.270 nan 0.000 0.433 32 E N 0.384 120.528 120.200 -0.094 0.000 2.085 32 E HA -0.193 4.154 4.350 -0.005 0.000 0.194 32 E C 1.876 178.390 176.600 -0.144 0.000 0.994 32 E CA 1.386 57.758 56.400 -0.047 0.000 0.801 32 E CB -0.249 29.465 29.700 0.022 0.000 0.743 32 E HN 0.489 nan 8.360 nan 0.000 0.453 33 A N 1.186 123.773 122.820 -0.390 0.000 1.877 33 A HA -0.138 4.179 4.320 -0.005 0.000 0.216 33 A C 2.409 179.692 177.584 -0.503 0.000 1.186 33 A CA 1.141 52.629 52.037 -0.914 0.000 0.620 33 A CB -0.738 17.565 19.000 -1.161 0.000 0.822 33 A HN 0.172 nan 8.150 nan 0.000 0.443 34 L N -0.525 120.502 121.223 -0.326 0.000 2.056 34 L HA -0.148 4.189 4.340 -0.005 0.000 0.207 34 L C 2.526 179.373 176.870 -0.037 0.000 1.078 34 L CA 1.020 55.758 54.840 -0.170 0.000 0.749 34 L CB -0.604 41.350 42.059 -0.175 0.000 0.901 34 L HN 0.245 nan 8.230 nan 0.000 0.433 35 V N -0.591 119.327 119.914 0.006 0.000 2.358 35 V HA -0.264 3.853 4.120 -0.005 0.000 0.246 35 V C 2.562 178.664 176.094 0.012 0.000 1.047 35 V CA 2.307 64.640 62.300 0.054 0.000 1.035 35 V CB -0.742 31.127 31.823 0.076 0.000 0.658 35 V HN 0.465 nan 8.190 nan 0.000 0.452 36 T N -0.348 114.198 114.554 -0.014 0.000 2.720 36 T HA -0.156 4.191 4.350 -0.005 0.000 0.268 36 T C 1.590 176.290 174.700 -0.001 0.000 1.037 36 T CA 1.306 63.416 62.100 0.016 0.000 1.144 36 T CB -0.222 68.694 68.868 0.079 0.000 0.864 36 T HN 0.437 nan 8.240 nan 0.000 0.444 37 E N 0.890 121.061 120.200 -0.048 0.000 2.476 37 E HA 0.054 4.401 4.350 -0.005 0.000 0.191 37 E C 0.237 176.821 176.600 -0.026 0.000 1.064 37 E CA 0.045 56.418 56.400 -0.044 0.000 0.866 37 E CB -0.147 29.498 29.700 -0.091 0.000 0.952 37 E HN 0.601 nan 8.360 nan 0.000 0.492 38 E N -0.042 120.152 120.200 -0.010 0.000 2.389 38 E HA -0.167 4.180 4.350 -0.005 0.000 0.243 38 E C -0.699 175.905 176.600 0.006 0.000 1.154 38 E CA 0.201 56.603 56.400 0.003 0.000 0.723 38 E CB -1.642 28.058 29.700 0.001 0.000 1.261 38 E HN -0.034 nan 8.360 nan 0.000 0.390 39 V N 1.101 121.025 119.914 0.017 0.000 2.364 39 V HA 0.247 4.364 4.120 -0.005 0.000 0.272 39 V C -1.696 174.455 176.094 0.095 0.000 1.036 39 V CA -1.485 60.834 62.300 0.030 0.000 0.880 39 V CB 1.087 32.910 31.823 0.001 0.000 0.991 39 V HN 0.054 nan 8.190 nan 0.000 0.460 40 P HA 0.344 nan 4.420 nan 0.000 0.271 40 P C -1.316 176.056 177.300 0.120 0.000 1.218 40 P CA 0.083 63.199 63.100 0.027 0.000 0.780 40 P CB 0.259 31.954 31.700 -0.009 0.000 0.901 41 Y N -1.500 118.786 120.300 -0.023 0.000 2.565 41 Y HA 0.473 5.020 4.550 -0.005 0.000 0.330 41 Y C 0.251 176.147 175.900 -0.006 0.000 1.150 41 Y CA -0.993 57.094 58.100 -0.022 0.000 1.055 41 Y CB 0.888 39.324 38.460 -0.040 0.000 1.337 41 Y HN 0.123 nan 8.280 nan 0.000 0.457 42 K N 1.288 121.750 120.400 0.103 0.000 2.141 42 K HA 0.261 4.578 4.320 -0.005 0.000 0.202 42 K C -0.539 176.148 176.600 0.146 0.000 1.045 42 K CA 1.064 57.376 56.287 0.042 0.000 0.971 42 K CB 0.388 32.930 32.500 0.070 0.000 0.795 42 K HN 0.777 nan 8.250 nan 0.000 0.459 43 E N -0.062 120.309 120.200 0.284 0.000 2.412 43 E HA 0.449 4.795 4.350 -0.005 0.000 0.279 43 E C -1.306 175.408 176.600 0.191 0.000 0.984 43 E CA -0.586 55.989 56.400 0.290 0.000 0.788 43 E CB 2.738 32.616 29.700 0.296 0.000 1.277 43 E HN -0.065 nan 8.360 nan 0.000 0.455 44 I N 2.356 123.005 120.570 0.131 0.000 2.512 44 I HA 0.471 4.638 4.170 -0.005 0.000 0.287 44 I C -1.274 174.875 176.117 0.054 0.000 1.069 44 I CA -0.781 60.473 61.300 -0.076 0.000 1.056 44 I CB 0.953 38.857 38.000 -0.160 0.000 1.229 44 I HN 0.448 nan 8.210 nan 0.000 0.429 45 F N 3.192 123.137 119.950 -0.008 0.000 2.668 45 F HA 0.726 5.250 4.527 -0.005 0.000 0.309 45 F C -0.927 174.872 175.800 -0.002 0.000 1.117 45 F CA -1.243 56.755 58.000 -0.004 0.000 0.951 45 F CB 1.624 40.630 39.000 0.010 0.000 1.323 45 F HN 0.224 nan 8.300 nan 0.000 0.451 46 S N 1.413 117.305 115.700 0.320 0.000 2.498 46 S HA 0.794 5.261 4.470 -0.005 0.000 0.317 46 S C -1.002 173.741 174.600 0.239 0.000 1.090 46 S CA -0.531 57.806 58.200 0.228 0.000 1.089 46 S CB 0.533 63.812 63.200 0.131 0.000 0.997 46 S HN 0.778 nan 8.310 nan 0.000 0.470 47 R N 2.717 123.358 120.500 0.235 0.000 2.564 47 R HA 0.370 4.707 4.340 -0.005 0.000 0.284 47 R C -0.802 175.558 176.300 0.100 0.000 1.031 47 R CA -0.792 55.367 56.100 0.098 0.000 0.904 47 R CB 0.976 31.381 30.300 0.176 0.000 1.199 47 R HN 0.833 nan 8.270 nan 0.000 0.443 48 H N 1.173 120.288 119.070 0.075 0.000 2.692 48 H HA -0.199 4.354 4.556 -0.005 0.000 0.316 48 H C 0.933 176.264 175.328 0.004 0.000 1.176 48 H CA 1.467 57.539 56.048 0.039 0.000 1.142 48 H CB -0.928 28.857 29.762 0.038 0.000 1.475 48 H HN 1.186 nan 8.280 nan 0.000 0.423 49 G N -0.388 108.455 108.800 0.072 0.000 2.159 49 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.256 49 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.256 49 G C 0.264 175.012 174.900 -0.255 0.000 0.977 49 G CA 0.541 45.613 45.100 -0.047 0.000 0.652 49 G HN 0.493 nan 8.290 nan 0.000 0.531 50 R N -0.667 119.808 120.500 -0.041 0.000 2.807 50 R HA 0.743 5.080 4.340 -0.005 0.000 0.276 50 R C -0.417 175.961 176.300 0.129 0.000 0.979 50 R CA -0.877 55.182 56.100 -0.069 0.000 0.928 50 R CB 1.540 31.781 30.300 -0.099 0.000 1.191 50 R HN 0.218 nan 8.270 nan 0.000 0.471 51 I N 2.993 123.644 120.570 0.135 0.000 2.404 51 I HA 0.367 4.534 4.170 -0.005 0.000 0.293 51 I C -0.276 175.710 176.117 -0.219 0.000 0.992 51 I CA -0.755 60.555 61.300 0.017 0.000 1.149 51 I CB 1.589 39.635 38.000 0.077 0.000 1.315 51 I HN 0.201 nan 8.210 nan 0.000 0.446 52 I N 7.085 127.358 120.570 -0.495 0.000 2.406 52 I HA 0.339 4.506 4.170 -0.005 0.000 0.290 52 I C -0.295 175.451 176.117 -0.617 0.000 0.999 52 I CA -0.742 60.177 61.300 -0.635 0.000 1.124 52 I CB 1.877 39.329 38.000 -0.914 0.000 1.289 52 I HN 0.104 nan 8.210 nan 0.000 0.441 53 V N 6.914 126.614 119.914 -0.356 0.000 2.313 53 V HA 0.287 4.404 4.120 -0.005 0.000 0.278 53 V C 0.369 176.388 176.094 -0.125 0.000 1.017 53 V CA -0.922 61.230 62.300 -0.247 0.000 0.823 53 V CB 1.216 32.913 31.823 -0.211 0.000 1.010 53 V HN 0.580 nan 8.190 nan 0.000 0.443 54 K N 3.036 123.408 120.400 -0.047 0.000 2.316 54 K HA 0.554 4.871 4.320 -0.005 0.000 0.289 54 K C -0.036 176.620 176.600 0.093 0.000 1.070 54 K CA 0.087 56.407 56.287 0.054 0.000 0.928 54 K CB 1.180 33.755 32.500 0.124 0.000 1.039 54 K HN 0.739 nan 8.250 nan 0.000 0.480 55 T N 1.246 115.843 114.554 0.072 0.000 2.942 55 T HA 0.187 4.534 4.350 -0.005 0.000 0.327 55 T C -0.364 174.367 174.700 0.051 0.000 1.360 55 T CA -0.833 61.314 62.100 0.078 0.000 1.055 55 T CB 0.899 69.819 68.868 0.087 0.000 1.261 55 T HN 0.476 nan 8.240 nan 0.000 0.485 56 N N 1.665 120.391 118.700 0.043 0.000 2.322 56 N HA 0.155 4.892 4.740 -0.005 0.000 0.194 56 N C -0.000 175.524 175.510 0.024 0.000 1.126 56 N CA 0.110 53.179 53.050 0.031 0.000 0.845 56 N CB 0.577 39.078 38.487 0.024 0.000 0.976 56 N HN 0.412 nan 8.380 nan 0.000 0.475 57 S N 1.180 116.895 115.700 0.025 0.000 2.272 57 S HA 0.191 4.658 4.470 -0.005 0.000 0.207 57 S C -1.594 173.011 174.600 0.009 0.000 1.336 57 S CA -0.895 57.314 58.200 0.015 0.000 1.259 57 S CB 1.494 64.703 63.200 0.015 0.000 1.130 57 S HN 0.205 nan 8.310 nan 0.000 0.444 58 P HA -0.162 nan 4.420 nan 0.000 0.215 58 P C 1.540 178.834 177.300 -0.010 0.000 1.153 58 P CA 1.047 64.147 63.100 -0.001 0.000 0.853 58 P CB 0.289 31.997 31.700 0.013 0.000 0.788 59 K N 0.672 121.070 120.400 -0.003 0.000 2.057 59 K HA -0.168 4.149 4.320 -0.005 0.000 0.207 59 K C 2.200 178.790 176.600 -0.017 0.000 1.049 59 K CA 1.453 57.736 56.287 -0.007 0.000 0.931 59 K CB -0.577 31.923 32.500 -0.000 0.000 0.714 59 K HN 0.165 nan 8.250 nan 0.000 0.440 60 E N -0.370 119.820 120.200 -0.016 0.000 2.072 60 E HA -0.130 4.217 4.350 -0.005 0.000 0.191 60 E C 1.775 178.349 176.600 -0.042 0.000 0.985 60 E CA 0.959 57.344 56.400 -0.024 0.000 0.801 60 E CB -0.021 29.668 29.700 -0.018 0.000 0.750 60 E HN 0.318 nan 8.360 nan 0.000 0.452 61 A N 1.247 124.042 122.820 -0.043 0.000 1.877 61 A HA -0.101 4.215 4.320 -0.005 0.000 0.216 61 A C 2.408 179.942 177.584 -0.084 0.000 1.186 61 A CA 1.755 53.749 52.037 -0.072 0.000 0.620 61 A CB -0.827 18.133 19.000 -0.067 0.000 0.822 61 A HN 0.396 nan 8.150 nan 0.000 0.443 62 A N 0.290 123.073 122.820 -0.063 0.000 1.908 62 A HA -0.256 4.061 4.320 -0.005 0.000 0.218 62 A C 1.894 179.448 177.584 -0.050 0.000 1.181 62 A CA 1.835 53.837 52.037 -0.059 0.000 0.627 62 A CB -0.957 18.017 19.000 -0.044 0.000 0.818 62 A HN 0.738 nan 8.150 nan 0.000 0.445 63 N N -0.562 118.112 118.700 -0.043 0.000 2.309 63 N HA -0.081 4.656 4.740 -0.005 0.000 0.182 63 N C 1.484 176.962 175.510 -0.053 0.000 1.018 63 N CA 1.059 54.088 53.050 -0.034 0.000 0.876 63 N CB -0.090 38.381 38.487 -0.027 0.000 0.972 63 N HN 0.314 nan 8.380 nan 0.000 0.434 64 V N 1.422 121.283 119.914 -0.089 0.000 2.346 64 V HA -0.102 4.015 4.120 -0.005 0.000 0.244 64 V C 2.054 178.052 176.094 -0.160 0.000 1.037 64 V CA 1.072 63.287 62.300 -0.143 0.000 1.029 64 V CB -0.341 31.362 31.823 -0.200 0.000 0.663 64 V HN 0.304 nan 8.190 nan 0.000 0.454 65 L N -0.057 121.080 121.223 -0.144 0.000 2.349 65 L HA -0.132 4.205 4.340 -0.005 0.000 0.220 65 L C 2.356 179.200 176.870 -0.043 0.000 1.130 65 L CA 0.717 55.482 54.840 -0.125 0.000 0.791 65 L CB -0.701 41.289 42.059 -0.115 0.000 0.918 65 L HN 0.236 nan 8.230 nan 0.000 0.444 66 V N -0.048 119.864 119.914 -0.004 0.000 2.568 66 V HA -0.245 3.872 4.120 -0.005 0.000 0.253 66 V C 2.210 178.422 176.094 0.197 0.000 1.072 66 V CA 1.597 63.953 62.300 0.094 0.000 1.084 66 V CB -0.645 31.236 31.823 0.096 0.000 0.676 66 V HN 0.481 nan 8.190 nan 0.000 0.469 67 R N -0.551 119.974 120.500 0.042 0.000 2.320 67 R HA 0.163 4.499 4.340 -0.005 0.000 0.211 67 R C -0.074 176.088 176.300 -0.231 0.000 0.931 67 R CA -0.052 55.997 56.100 -0.086 0.000 1.071 67 R CB 0.310 30.383 30.300 -0.378 0.000 1.025 67 R HN 0.320 nan 8.270 nan 0.000 0.495 68 V N 2.646 122.483 119.914 -0.129 0.000 2.348 68 V HA 0.166 4.283 4.120 -0.005 0.000 0.270 68 V C -0.004 176.037 176.094 -0.089 0.000 1.037 68 V CA -0.630 61.584 62.300 -0.144 0.000 0.872 68 V CB 0.295 32.069 31.823 -0.082 0.000 1.002 68 V HN 0.002 nan 8.190 nan 0.000 0.464 69 F N 3.057 123.037 119.950 0.049 0.000 2.553 69 F HA 0.494 5.018 4.527 -0.005 0.000 0.356 69 F C 1.577 177.391 175.800 0.023 0.000 1.142 69 F CA 1.012 59.034 58.000 0.037 0.000 1.322 69 F CB 0.274 39.233 39.000 -0.068 0.000 1.126 69 F HN 0.721 nan 8.300 nan 0.000 0.599 70 G N 1.746 110.729 108.800 0.305 0.000 2.213 70 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.226 70 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.226 70 G C -0.007 175.071 174.900 0.297 0.000 0.992 70 G CA -0.313 44.928 45.100 0.235 0.000 0.632 70 G HN 0.532 nan 8.290 nan 0.000 0.511 71 I N 1.667 122.386 120.570 0.248 0.000 2.342 71 I HA 0.309 4.476 4.170 -0.005 0.000 0.291 71 I C 1.760 178.003 176.117 0.211 0.000 1.010 71 I CA -0.706 60.730 61.300 0.226 0.000 1.308 71 I CB 1.678 39.765 38.000 0.144 0.000 1.400 71 I HN -0.083 nan 8.210 nan 0.000 0.488 72 V N 4.159 124.183 119.914 0.182 0.000 2.379 72 V HA -0.024 4.093 4.120 -0.005 0.000 0.243 72 V C 0.763 176.897 176.094 0.067 0.000 1.035 72 V CA 1.134 63.507 62.300 0.122 0.000 1.035 72 V CB -0.025 31.852 31.823 0.091 0.000 0.673 72 V HN 0.890 nan 8.190 nan 0.000 0.457 73 S N -1.110 114.612 115.700 0.038 0.000 2.570 73 S HA 0.734 5.201 4.470 -0.005 0.000 0.270 73 S C -1.265 173.309 174.600 -0.042 0.000 1.149 73 S CA -0.732 57.463 58.200 -0.009 0.000 0.837 73 S CB 2.283 65.463 63.200 -0.032 0.000 1.124 73 S HN 0.096 nan 8.310 nan 0.000 0.465 74 I N 1.357 121.887 120.570 -0.067 0.000 2.498 74 I HA 0.563 4.730 4.170 -0.005 0.000 0.290 74 I C -0.717 175.309 176.117 -0.151 0.000 1.032 74 I CA -0.586 60.656 61.300 -0.097 0.000 1.073 74 I CB 2.466 40.431 38.000 -0.059 0.000 1.251 74 I HN 0.656 nan 8.210 nan 0.000 0.426 75 S N 6.223 121.793 115.700 -0.216 0.000 2.774 75 S HA 0.433 4.900 4.470 -0.005 0.000 0.297 75 S C -2.604 171.908 174.600 -0.146 0.000 1.143 75 S CA -1.125 56.911 58.200 -0.273 0.000 1.090 75 S CB 1.680 64.442 63.200 -0.730 0.000 1.019 75 S HN 0.275 nan 8.310 nan 0.000 0.482 76 P HA 0.467 nan 4.420 nan 0.000 0.268 76 P C -0.877 176.460 177.300 0.062 0.000 1.205 76 P CA 0.023 63.123 63.100 -0.001 0.000 0.771 76 P CB 0.703 32.412 31.700 0.016 0.000 0.858 77 A N 2.925 125.799 122.820 0.088 0.000 2.602 77 A HA 0.740 5.057 4.320 -0.005 0.000 0.290 77 A C -1.267 176.407 177.584 0.149 0.000 1.114 77 A CA -0.684 51.453 52.037 0.167 0.000 0.683 77 A CB 1.132 20.278 19.000 0.244 0.000 1.281 77 A HN 0.395 nan 8.150 nan 0.000 0.416 78 M N 1.554 121.241 119.600 0.144 0.000 2.180 78 M HA 0.353 4.830 4.480 -0.005 0.000 0.350 78 M C -0.134 176.209 176.300 0.072 0.000 1.125 78 M CA -0.079 55.277 55.300 0.093 0.000 1.031 78 M CB 1.519 34.153 32.600 0.057 0.000 1.623 78 M HN 0.807 nan 8.290 nan 0.000 0.451 79 E N 3.829 124.054 120.200 0.043 0.000 2.197 79 E HA 0.588 4.935 4.350 -0.005 0.000 0.281 79 E C -1.459 175.067 176.600 -0.123 0.000 0.995 79 E CA -0.676 55.656 56.400 -0.112 0.000 0.808 79 E CB 1.318 31.004 29.700 -0.024 0.000 1.093 79 E HN 0.590 nan 8.360 nan 0.000 0.394 80 V N 0.708 120.501 119.914 -0.201 0.000 3.188 80 V HA 0.464 4.581 4.120 -0.005 0.000 0.305 80 V C -0.468 175.536 176.094 -0.151 0.000 1.232 80 V CA -1.185 61.037 62.300 -0.129 0.000 1.043 80 V CB 1.743 33.511 31.823 -0.092 0.000 1.068 80 V HN 0.607 nan 8.190 nan 0.000 0.439 81 E N 1.492 121.638 120.200 -0.090 0.000 2.414 81 E HA 0.302 4.649 4.350 -0.005 0.000 0.263 81 E C 0.414 176.969 176.600 -0.075 0.000 1.000 81 E CA 0.596 56.955 56.400 -0.067 0.000 0.914 81 E CB 1.434 31.116 29.700 -0.029 0.000 0.948 81 E HN 1.098 nan 8.360 nan 0.000 0.444 82 A N 3.204 125.985 122.820 -0.064 0.000 2.915 82 A HA 0.201 4.518 4.320 -0.005 0.000 0.292 82 A C 0.217 177.881 177.584 0.133 0.000 1.632 82 A CA -0.176 51.816 52.037 -0.075 0.000 1.337 82 A CB -0.529 18.401 19.000 -0.116 0.000 1.111 82 A HN 0.420 nan 8.150 nan 0.000 0.569 83 S N 1.471 117.233 115.700 0.103 0.000 2.542 83 S HA 0.493 4.960 4.470 -0.005 0.000 0.293 83 S C 0.542 175.236 174.600 0.157 0.000 1.089 83 S CA -0.682 57.628 58.200 0.185 0.000 0.961 83 S CB 1.221 64.460 63.200 0.065 0.000 1.062 83 S HN 0.556 nan 8.310 nan 0.000 0.483 84 L N 2.035 123.389 121.223 0.218 0.000 2.042 84 L HA -0.037 4.300 4.340 -0.005 0.000 0.210 84 L C 2.539 179.383 176.870 -0.043 0.000 1.076 84 L CA 2.469 57.386 54.840 0.128 0.000 0.749 84 L CB -1.035 41.079 42.059 0.091 0.000 0.893 84 L HN 1.064 nan 8.230 nan 0.000 0.432 85 E N -0.484 119.684 120.200 -0.053 0.000 2.038 85 E HA -0.288 4.059 4.350 -0.005 0.000 0.195 85 E C 2.112 178.641 176.600 -0.119 0.000 1.000 85 E CA 1.737 58.072 56.400 -0.108 0.000 0.803 85 E CB -0.079 29.586 29.700 -0.058 0.000 0.750 85 E HN 0.549 nan 8.360 nan 0.000 0.448 86 K N 0.076 120.434 120.400 -0.069 0.000 2.097 86 K HA -0.077 4.240 4.320 -0.005 0.000 0.205 86 K C 2.299 178.846 176.600 -0.089 0.000 1.050 86 K CA 1.217 57.464 56.287 -0.067 0.000 0.938 86 K CB -0.101 32.370 32.500 -0.048 0.000 0.718 86 K HN 0.259 nan 8.250 nan 0.000 0.442 87 I N 1.670 122.177 120.570 -0.104 0.000 2.226 87 I HA -0.288 3.879 4.170 -0.005 0.000 0.245 87 I C 1.947 177.985 176.117 -0.133 0.000 1.100 87 I CA 0.981 62.207 61.300 -0.122 0.000 1.374 87 I CB -0.312 37.599 38.000 -0.149 0.000 1.057 87 I HN 0.186 nan 8.210 nan 0.000 0.413 88 N N 1.239 119.803 118.700 -0.227 0.000 2.084 88 N HA -0.200 4.537 4.740 -0.005 0.000 0.190 88 N C 1.886 177.256 175.510 -0.233 0.000 1.030 88 N CA 1.597 54.399 53.050 -0.413 0.000 0.849 88 N CB -0.382 37.485 38.487 -1.032 0.000 1.012 88 N HN 0.456 nan 8.380 nan 0.000 0.423 89 R N -0.012 120.388 120.500 -0.166 0.000 2.092 89 R HA 0.053 4.390 4.340 -0.005 0.000 0.231 89 R C 1.741 178.072 176.300 0.052 0.000 1.119 89 R CA 1.635 57.758 56.100 0.039 0.000 0.970 89 R CB -0.866 29.449 30.300 0.024 0.000 0.864 89 R HN -0.034 nan 8.270 nan 0.000 0.440 90 T N 0.867 115.423 114.554 0.003 0.000 2.857 90 T HA 0.035 4.382 4.350 -0.005 0.000 0.266 90 T C 2.071 176.792 174.700 0.036 0.000 1.048 90 T CA 1.227 63.336 62.100 0.015 0.000 1.139 90 T CB -0.228 68.633 68.868 -0.011 0.000 0.874 90 T HN 0.483 nan 8.240 nan 0.000 0.455 91 A N 1.467 124.303 122.820 0.027 0.000 1.902 91 A HA -0.024 4.292 4.320 -0.005 0.000 0.217 91 A C 2.228 179.875 177.584 0.104 0.000 1.181 91 A CA 1.274 53.340 52.037 0.049 0.000 0.623 91 A CB -0.801 18.216 19.000 0.028 0.000 0.818 91 A HN 0.398 nan 8.150 nan 0.000 0.443 92 L N -0.831 120.469 121.223 0.127 0.000 2.056 92 L HA -0.070 4.267 4.340 -0.005 0.000 0.207 92 L C 2.228 179.174 176.870 0.127 0.000 1.078 92 L CA 1.907 56.812 54.840 0.109 0.000 0.749 92 L CB -0.646 41.498 42.059 0.142 0.000 0.901 92 L HN 0.362 nan 8.230 nan 0.000 0.433 93 L N -0.748 120.537 121.223 0.103 0.000 2.012 93 L HA -0.212 4.125 4.340 -0.005 0.000 0.210 93 L C 2.351 179.270 176.870 0.082 0.000 1.073 93 L CA 2.065 56.953 54.840 0.080 0.000 0.748 93 L CB -0.407 41.687 42.059 0.058 0.000 0.891 93 L HN 0.307 nan 8.230 nan 0.000 0.431 94 M N -2.079 117.573 119.600 0.086 0.000 2.254 94 M HA -0.155 4.322 4.480 -0.005 0.000 0.265 94 M C 2.211 178.557 176.300 0.077 0.000 1.066 94 M CA 1.504 56.846 55.300 0.071 0.000 1.123 94 M CB -0.448 32.191 32.600 0.065 0.000 1.388 94 M HN 0.341 nan 8.290 nan 0.000 0.425 95 F N 1.454 121.382 119.950 -0.037 0.000 2.134 95 F HA -0.160 4.364 4.527 -0.005 0.000 0.299 95 F C 2.374 178.134 175.800 -0.066 0.000 1.097 95 F CA 1.681 59.638 58.000 -0.072 0.000 1.264 95 F CB -0.176 38.740 39.000 -0.140 0.000 1.001 95 F HN -0.076 nan 8.300 nan 0.000 0.479 96 R N 0.311 120.928 120.500 0.194 0.000 2.096 96 R HA -0.176 4.161 4.340 -0.005 0.000 0.235 96 R C 2.356 178.640 176.300 -0.028 0.000 1.127 96 R CA 1.690 57.842 56.100 0.088 0.000 0.968 96 R CB -0.417 29.945 30.300 0.103 0.000 0.861 96 R HN 0.288 nan 8.270 nan 0.000 0.440 97 K N 1.099 121.489 120.400 -0.017 0.000 2.026 97 K HA -0.225 4.092 4.320 -0.005 0.000 0.208 97 K C 2.057 178.614 176.600 -0.071 0.000 1.048 97 K CA 1.681 57.950 56.287 -0.029 0.000 0.929 97 K CB 0.039 32.536 32.500 -0.005 0.000 0.713 97 K HN -0.163 nan 8.250 nan 0.000 0.439 98 K N 0.651 120.980 120.400 -0.118 0.000 2.057 98 K HA -0.012 4.305 4.320 -0.005 0.000 0.206 98 K C 1.772 178.244 176.600 -0.215 0.000 1.050 98 K CA 1.480 57.675 56.287 -0.153 0.000 0.935 98 K CB -0.441 31.953 32.500 -0.176 0.000 0.715 98 K HN 0.255 nan 8.250 nan 0.000 0.439 99 A N 1.075 123.688 122.820 -0.346 0.000 1.940 99 A HA -0.211 4.106 4.320 -0.005 0.000 0.219 99 A C 2.131 179.627 177.584 -0.146 0.000 1.176 99 A CA 1.968 53.812 52.037 -0.321 0.000 0.631 99 A CB -0.591 18.175 19.000 -0.390 0.000 0.814 99 A HN 0.434 nan 8.150 nan 0.000 0.446 100 K N -0.143 120.195 120.400 -0.102 0.000 2.057 100 K HA -0.189 4.128 4.320 -0.005 0.000 0.207 100 K C 1.842 178.411 176.600 -0.051 0.000 1.049 100 K CA 1.702 57.955 56.287 -0.056 0.000 0.931 100 K CB -0.174 32.304 32.500 -0.037 0.000 0.714 100 K HN 0.651 nan 8.250 nan 0.000 0.440 101 E N 0.020 120.185 120.200 -0.059 0.000 2.106 101 E HA -0.135 4.211 4.350 -0.005 0.000 0.192 101 E C 1.994 178.567 176.600 -0.045 0.000 0.984 101 E CA 1.130 57.504 56.400 -0.044 0.000 0.806 101 E CB 0.100 29.776 29.700 -0.041 0.000 0.750 101 E HN 0.080 nan 8.360 nan 0.000 0.458 102 V N 0.301 120.176 119.914 -0.065 0.000 2.343 102 V HA -0.141 3.976 4.120 -0.005 0.000 0.247 102 V C 1.640 177.711 176.094 -0.038 0.000 1.051 102 V CA 1.589 63.856 62.300 -0.054 0.000 1.036 102 V CB -0.918 30.859 31.823 -0.077 0.000 0.654 102 V HN 0.596 nan 8.190 nan 0.000 0.451 103 G N 0.446 109.221 108.800 -0.041 0.000 2.198 103 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.257 103 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.257 103 G C -0.017 174.874 174.900 -0.015 0.000 1.042 103 G CA 0.442 45.527 45.100 -0.025 0.000 0.791 103 G HN 0.527 nan 8.290 nan 0.000 0.502 104 K N -0.658 119.733 120.400 -0.015 0.000 2.208 104 K HA 0.477 4.794 4.320 -0.005 0.000 0.247 104 K C 1.130 177.736 176.600 0.010 0.000 0.953 104 K CA -0.567 55.721 56.287 0.002 0.000 0.837 104 K CB 1.544 34.050 32.500 0.010 0.000 1.131 104 K HN 0.220 nan 8.250 nan 0.000 0.431 105 E N 1.060 121.270 120.200 0.018 0.000 2.072 105 E HA -0.155 4.192 4.350 -0.005 0.000 0.191 105 E C 0.565 177.189 176.600 0.040 0.000 0.985 105 E CA 1.033 57.447 56.400 0.023 0.000 0.801 105 E CB 0.186 29.898 29.700 0.021 0.000 0.750 105 E HN 0.243 nan 8.360 nan 0.000 0.452 106 R N 1.539 122.069 120.500 0.051 0.000 2.585 106 R HA 0.191 4.528 4.340 -0.005 0.000 0.278 106 R C -2.695 173.667 176.300 0.103 0.000 1.663 106 R CA -1.835 54.312 56.100 0.079 0.000 1.592 106 R CB 0.824 31.165 30.300 0.068 0.000 1.200 106 R HN -0.010 nan 8.270 nan 0.000 0.611 107 P HA 0.069 nan 4.420 nan 0.000 0.271 107 P C -1.032 176.414 177.300 0.243 0.000 1.218 107 P CA -0.082 63.096 63.100 0.130 0.000 0.780 107 P CB 1.169 32.901 31.700 0.053 0.000 0.901 108 K N 1.919 122.459 120.400 0.233 0.000 2.143 108 K HA 0.522 4.839 4.320 -0.005 0.000 0.272 108 K C -0.019 176.841 176.600 0.433 0.000 1.001 108 K CA -0.307 56.156 56.287 0.294 0.000 0.915 108 K CB 0.543 33.159 32.500 0.194 0.000 1.047 108 K HN 0.490 nan 8.250 nan 0.000 0.458 109 F N -0.017 120.046 119.950 0.189 0.000 2.715 109 F HA 0.662 5.186 4.527 -0.005 0.000 0.318 109 F C -1.386 174.426 175.800 0.020 0.000 1.141 109 F CA -1.368 56.734 58.000 0.170 0.000 0.950 109 F CB 1.194 40.387 39.000 0.322 0.000 1.374 109 F HN 0.551 nan 8.300 nan 0.000 0.477 110 R N 0.768 121.091 120.500 -0.295 0.000 2.734 110 R HA 0.868 5.205 4.340 -0.005 0.000 0.271 110 R C -2.510 173.671 176.300 -0.198 0.000 1.021 110 R CA -1.106 54.693 56.100 -0.501 0.000 0.893 110 R CB 1.894 31.846 30.300 -0.579 0.000 1.244 110 R HN 0.611 nan 8.270 nan 0.000 0.464 111 V N 0.934 120.741 119.914 -0.178 0.000 2.555 111 V HA 0.559 4.676 4.120 -0.005 0.000 0.302 111 V C -0.681 175.342 176.094 -0.118 0.000 1.038 111 V CA -0.601 61.658 62.300 -0.069 0.000 0.887 111 V CB 2.136 33.961 31.823 0.004 0.000 0.991 111 V HN 0.886 nan 8.190 nan 0.000 0.434 112 T N 4.002 118.486 114.554 -0.117 0.000 2.847 112 T HA 0.744 5.091 4.350 -0.005 0.000 0.291 112 T C -0.236 174.422 174.700 -0.070 0.000 0.998 112 T CA -0.279 61.769 62.100 -0.088 0.000 0.967 112 T CB 1.440 70.267 68.868 -0.068 0.000 0.954 112 T HN 0.948 nan 8.240 nan 0.000 0.441 113 A N 3.720 126.515 122.820 -0.041 0.000 2.374 113 A HA 0.941 5.258 4.320 -0.005 0.000 0.317 113 A C -0.596 176.985 177.584 -0.004 0.000 1.094 113 A CA -0.945 51.074 52.037 -0.030 0.000 0.765 113 A CB 1.203 20.181 19.000 -0.037 0.000 1.268 113 A HN 0.559 nan 8.150 nan 0.000 0.438 114 R N 1.323 121.826 120.500 0.006 0.000 2.533 114 R HA 0.336 4.673 4.340 -0.005 0.000 0.288 114 R C -1.188 175.118 176.300 0.009 0.000 1.039 114 R CA -0.495 55.615 56.100 0.015 0.000 0.909 114 R CB 1.952 32.271 30.300 0.031 0.000 1.195 114 R HN 0.814 nan 8.270 nan 0.000 0.438 115 R N 3.695 124.200 120.500 0.009 0.000 2.287 115 R HA 0.243 4.580 4.340 -0.005 0.000 0.327 115 R C 1.356 177.653 176.300 -0.005 0.000 1.109 115 R CA -0.412 55.694 56.100 0.008 0.000 1.013 115 R CB 0.591 30.913 30.300 0.036 0.000 1.126 115 R HN 0.414 nan 8.270 nan 0.000 0.503 116 I N 0.900 121.465 120.570 -0.008 0.000 2.179 116 I HA -0.152 4.015 4.170 -0.005 0.000 0.242 116 I C 1.524 177.573 176.117 -0.114 0.000 1.088 116 I CA 1.560 62.840 61.300 -0.033 0.000 1.357 116 I CB -0.922 37.079 38.000 0.001 0.000 1.051 116 I HN 0.444 nan 8.210 nan 0.000 0.409 117 T N -0.604 113.865 114.554 -0.140 0.000 2.945 117 T HA 0.384 4.731 4.350 -0.005 0.000 0.286 117 T C 0.498 175.162 174.700 -0.059 0.000 1.025 117 T CA -0.804 61.181 62.100 -0.192 0.000 1.039 117 T CB 2.283 71.001 68.868 -0.251 0.000 1.068 117 T HN -0.026 nan 8.240 nan 0.000 0.497 118 K N 1.285 121.663 120.400 -0.037 0.000 2.570 118 K HA 0.097 4.414 4.320 -0.005 0.000 0.210 118 K C 1.537 178.159 176.600 0.035 0.000 1.048 118 K CA -0.116 56.178 56.287 0.012 0.000 1.167 118 K CB 0.228 32.730 32.500 0.003 0.000 0.892 118 K HN 0.819 nan 8.250 nan 0.000 0.480 119 E N -0.052 120.177 120.200 0.048 0.000 2.299 119 E HA -0.080 4.267 4.350 -0.005 0.000 0.193 119 E C 0.319 176.974 176.600 0.092 0.000 0.998 119 E CA -0.084 56.349 56.400 0.054 0.000 0.851 119 E CB -0.324 29.404 29.700 0.047 0.000 0.795 119 E HN 0.114 nan 8.360 nan 0.000 0.492 120 F N 3.240 123.175 119.950 -0.024 0.000 2.572 120 F HA 0.132 4.656 4.527 -0.005 0.000 0.370 120 F C -1.463 174.324 175.800 -0.022 0.000 1.103 120 F CA -2.087 55.899 58.000 -0.023 0.000 1.286 120 F CB 0.964 39.951 39.000 -0.023 0.000 1.105 120 F HN -0.184 nan 8.300 nan 0.000 0.583 121 P HA -0.095 nan 4.420 nan 0.000 0.218 121 P C -0.440 176.719 177.300 -0.236 0.000 1.149 121 P CA 1.289 64.173 63.100 -0.360 0.000 0.817 121 P CB 0.122 31.562 31.700 -0.433 0.000 0.785 122 L N 0.125 121.205 121.223 -0.239 0.000 2.322 122 L HA 0.284 4.621 4.340 -0.005 0.000 0.279 122 L C 0.424 177.381 176.870 0.144 0.000 1.036 122 L CA -1.248 53.596 54.840 0.007 0.000 0.807 122 L CB 0.948 43.056 42.059 0.083 0.000 1.226 122 L HN -0.071 nan 8.230 nan 0.000 0.433 123 D N -0.021 120.426 120.400 0.078 0.000 2.377 123 D HA 0.089 4.726 4.640 -0.005 0.000 0.245 123 D C 1.163 177.508 176.300 0.076 0.000 1.196 123 D CA -0.242 53.803 54.000 0.074 0.000 0.962 123 D CB 0.706 41.528 40.800 0.035 0.000 1.127 123 D HN 0.545 nan 8.370 nan 0.000 0.471 124 S N 0.191 115.922 115.700 0.051 0.000 2.372 124 S HA -0.270 4.196 4.470 -0.005 0.000 0.227 124 S C 1.925 176.536 174.600 0.019 0.000 1.044 124 S CA 1.131 59.349 58.200 0.030 0.000 1.050 124 S CB -0.983 62.226 63.200 0.015 0.000 0.901 124 S HN 0.561 nan 8.310 nan 0.000 0.447 125 L N 1.125 122.357 121.223 0.014 0.000 2.141 125 L HA -0.015 4.322 4.340 -0.005 0.000 0.209 125 L C 2.916 179.792 176.870 0.011 0.000 1.094 125 L CA 1.427 56.269 54.840 0.004 0.000 0.763 125 L CB -0.625 41.434 42.059 -0.001 0.000 0.908 125 L HN 0.423 nan 8.230 nan 0.000 0.437 126 E N 0.456 120.672 120.200 0.026 0.000 2.072 126 E HA -0.168 4.179 4.350 -0.005 0.000 0.190 126 E C 2.308 178.937 176.600 0.048 0.000 0.982 126 E CA 1.001 57.420 56.400 0.032 0.000 0.803 126 E CB -0.015 29.705 29.700 0.035 0.000 0.755 126 E HN 0.470 nan 8.360 nan 0.000 0.453 127 I N 1.365 121.977 120.570 0.069 0.000 2.179 127 I HA -0.321 3.846 4.170 -0.005 0.000 0.242 127 I C 2.503 178.637 176.117 0.027 0.000 1.088 127 I CA 1.305 62.647 61.300 0.070 0.000 1.357 127 I CB -0.289 37.742 38.000 0.052 0.000 1.051 127 I HN 0.114 nan 8.210 nan 0.000 0.409 128 Q N 0.622 120.427 119.800 0.008 0.000 2.096 128 Q HA -0.221 4.116 4.340 -0.005 0.000 0.204 128 Q C 2.472 178.473 176.000 0.001 0.000 0.982 128 Q CA 1.864 57.661 55.803 -0.009 0.000 0.850 128 Q CB -0.343 28.375 28.738 -0.033 0.000 0.901 128 Q HN 0.600 nan 8.270 nan 0.000 0.422 129 A N 1.338 124.160 122.820 0.004 0.000 1.873 129 A HA -0.178 4.138 4.320 -0.005 0.000 0.215 129 A C 2.013 179.616 177.584 0.031 0.000 1.186 129 A CA 1.233 53.274 52.037 0.007 0.000 0.616 129 A CB -0.201 18.801 19.000 0.004 0.000 0.823 129 A HN 0.064 nan 8.150 nan 0.000 0.442 130 K N -0.249 120.173 120.400 0.037 0.000 2.057 130 K HA -0.036 4.281 4.320 -0.005 0.000 0.206 130 K C 2.013 178.655 176.600 0.070 0.000 1.050 130 K CA 1.321 57.637 56.287 0.048 0.000 0.935 130 K CB -0.859 31.665 32.500 0.039 0.000 0.715 130 K HN 0.345 nan 8.250 nan 0.000 0.439 131 V N 0.831 120.781 119.914 0.060 0.000 2.427 131 V HA -0.147 3.970 4.120 -0.005 0.000 0.248 131 V C 2.444 178.624 176.094 0.143 0.000 1.051 131 V CA 2.112 64.460 62.300 0.080 0.000 1.048 131 V CB -0.957 30.892 31.823 0.043 0.000 0.666 131 V HN 0.411 nan 8.190 nan 0.000 0.456 132 G N -0.570 108.316 108.800 0.142 0.000 2.422 132 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.218 132 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.218 132 G C 1.524 176.537 174.900 0.188 0.000 1.146 132 G CA 0.911 46.152 45.100 0.234 0.000 0.769 132 G HN 0.592 nan 8.290 nan 0.000 0.547 133 E N -0.886 119.385 120.200 0.117 0.000 2.106 133 E HA -0.178 4.169 4.350 -0.005 0.000 0.192 133 E C 2.023 178.674 176.600 0.084 0.000 0.984 133 E CA 0.598 57.050 56.400 0.086 0.000 0.806 133 E CB -0.287 29.456 29.700 0.071 0.000 0.750 133 E HN 0.488 nan 8.360 nan 0.000 0.458 134 Y N 1.177 121.460 120.300 -0.028 0.000 2.163 134 Y HA -0.151 4.396 4.550 -0.005 0.000 0.288 134 Y C 1.959 177.782 175.900 -0.129 0.000 1.136 134 Y CA 1.743 59.806 58.100 -0.062 0.000 1.147 134 Y CB -0.132 38.295 38.460 -0.054 0.000 0.987 134 Y HN 0.037 nan 8.280 nan 0.000 0.509 135 I N -0.541 119.944 120.570 -0.142 0.000 2.252 135 I HA -0.323 3.844 4.170 -0.005 0.000 0.245 135 I C 2.266 178.120 176.117 -0.439 0.000 1.102 135 I CA 1.238 62.252 61.300 -0.478 0.000 1.385 135 I CB -0.475 37.047 38.000 -0.797 0.000 1.064 135 I HN 0.221 nan 8.210 nan 0.000 0.414 136 L N 0.414 121.524 121.223 -0.190 0.000 2.191 136 L HA -0.213 4.124 4.340 -0.005 0.000 0.212 136 L C 1.804 178.601 176.870 -0.122 0.000 1.103 136 L CA 1.587 56.372 54.840 -0.091 0.000 0.769 136 L CB -0.619 41.469 42.059 0.048 0.000 0.908 136 L HN 0.356 nan 8.230 nan 0.000 0.438 137 N N -0.713 117.892 118.700 -0.159 0.000 2.463 137 N HA -0.044 4.693 4.740 -0.005 0.000 0.181 137 N C 0.946 176.328 175.510 -0.214 0.000 1.078 137 N CA 0.174 53.130 53.050 -0.157 0.000 0.902 137 N CB 0.257 38.659 38.487 -0.142 0.000 0.970 137 N HN 0.343 nan 8.380 nan 0.000 0.451 138 N N -0.156 118.367 118.700 -0.295 0.000 2.159 138 N HA 0.119 4.856 4.740 -0.005 0.000 0.217 138 N C -0.726 174.655 175.510 -0.216 0.000 1.223 138 N CA 0.410 53.290 53.050 -0.282 0.000 0.896 138 N CB 1.202 39.439 38.487 -0.417 0.000 1.064 138 N HN 0.120 nan 8.380 nan 0.000 0.518 139 E N 0.635 120.703 120.200 -0.221 0.000 2.390 139 E HA 0.176 4.523 4.350 -0.005 0.000 0.277 139 E C -1.358 175.188 176.600 -0.091 0.000 0.939 139 E CA -0.599 55.713 56.400 -0.147 0.000 0.769 139 E CB 1.999 31.577 29.700 -0.203 0.000 1.251 139 E HN -0.090 nan 8.360 nan 0.000 0.450 140 N N 1.495 120.185 118.700 -0.017 0.000 2.401 140 N HA 0.221 4.958 4.740 -0.005 0.000 0.255 140 N C -0.797 174.749 175.510 0.060 0.000 1.110 140 N CA 0.034 53.093 53.050 0.015 0.000 0.949 140 N CB -0.230 38.271 38.487 0.023 0.000 1.110 140 N HN 0.587 nan 8.380 nan 0.000 0.490 141 C N 1.178 120.523 119.300 0.076 0.000 3.272 141 C HA 0.754 5.211 4.460 -0.005 0.000 0.363 141 C C -1.014 174.113 174.990 0.228 0.000 1.514 141 C CA -1.074 58.048 59.018 0.174 0.000 1.185 141 C CB 1.005 28.843 27.740 0.162 0.000 1.716 141 C HN 0.736 nan 8.230 nan 0.000 0.440 142 E N 0.205 120.619 120.200 0.357 0.000 2.335 142 E HA 0.567 4.914 4.350 -0.005 0.000 0.280 142 E C -1.641 175.079 176.600 0.201 0.000 0.918 142 E CA -0.458 56.091 56.400 0.249 0.000 0.765 142 E CB 2.366 32.153 29.700 0.146 0.000 1.218 142 E HN 0.702 nan 8.360 nan 0.000 0.425 143 V N 3.676 123.573 119.914 -0.027 0.000 2.555 143 V HA 0.238 4.355 4.120 -0.005 0.000 0.286 143 V C -0.154 175.858 176.094 -0.136 0.000 1.044 143 V CA 0.325 62.430 62.300 -0.324 0.000 1.026 143 V CB 1.186 32.798 31.823 -0.351 0.000 0.981 143 V HN 0.613 nan 8.190 nan 0.000 0.480 144 D N 3.973 124.299 120.400 -0.123 0.000 2.470 144 D HA 0.260 4.897 4.640 -0.005 0.000 0.233 144 D C 0.402 176.728 176.300 0.044 0.000 1.372 144 D CA -0.440 53.561 54.000 0.003 0.000 0.994 144 D CB 1.757 42.606 40.800 0.083 0.000 1.377 144 D HN 0.334 nan 8.370 nan 0.000 0.586 145 L N 3.100 124.331 121.223 0.012 0.000 2.395 145 L HA -0.038 4.299 4.340 -0.005 0.000 0.218 145 L C 2.336 179.327 176.870 0.202 0.000 1.130 145 L CA 0.607 55.466 54.840 0.031 0.000 0.826 145 L CB -0.098 41.948 42.059 -0.021 0.000 0.941 145 L HN 0.334 nan 8.230 nan 0.000 0.451 146 K N 0.407 120.911 120.400 0.173 0.000 2.108 146 K HA 0.057 4.374 4.320 -0.005 0.000 0.204 146 K C 0.148 176.797 176.600 0.082 0.000 1.036 146 K CA 0.428 56.795 56.287 0.133 0.000 0.965 146 K CB -0.133 32.402 32.500 0.057 0.000 0.804 146 K HN 0.167 nan 8.250 nan 0.000 0.454 147 N N 0.667 119.407 118.700 0.065 0.000 2.479 147 N HA 0.269 5.006 4.740 -0.005 0.000 0.261 147 N C -1.722 173.814 175.510 0.043 0.000 0.979 147 N CA -0.827 52.183 53.050 -0.067 0.000 0.930 147 N CB 1.238 39.701 38.487 -0.039 0.000 1.172 147 N HN 0.261 nan 8.380 nan 0.000 0.499 148 Y N -1.086 119.231 120.300 0.028 0.000 2.524 148 Y HA 0.534 5.081 4.550 -0.005 0.000 0.347 148 Y C -0.044 175.888 175.900 0.053 0.000 1.005 148 Y CA -1.157 56.975 58.100 0.053 0.000 1.025 148 Y CB 1.334 39.832 38.460 0.062 0.000 1.275 148 Y HN 0.244 nan 8.280 nan 0.000 0.460 149 D N 1.915 122.440 120.400 0.208 0.000 2.249 149 D HA 0.138 4.775 4.640 -0.005 0.000 0.205 149 D C 0.070 176.459 176.300 0.148 0.000 0.962 149 D CA 1.392 55.458 54.000 0.109 0.000 0.860 149 D CB 0.860 41.698 40.800 0.064 0.000 0.955 149 D HN 0.495 nan 8.370 nan 0.000 0.505 150 I N 0.557 121.282 120.570 0.259 0.000 2.619 150 I HA 0.196 4.362 4.170 -0.005 0.000 0.292 150 I C -0.494 175.796 176.117 0.287 0.000 1.100 150 I CA -0.694 60.725 61.300 0.198 0.000 1.043 150 I CB 3.124 41.114 38.000 -0.018 0.000 1.239 150 I HN -0.286 nan 8.210 nan 0.000 0.420 151 E N 6.714 127.031 120.200 0.196 0.000 2.191 151 E HA 0.407 4.754 4.350 -0.005 0.000 0.263 151 E C -1.399 175.215 176.600 0.022 0.000 0.881 151 E CA -0.684 55.745 56.400 0.049 0.000 0.757 151 E CB 1.537 31.264 29.700 0.044 0.000 1.147 151 E HN 0.390 nan 8.360 nan 0.000 0.414 152 I N 4.146 124.729 120.570 0.021 0.000 2.297 152 I HA 0.298 4.465 4.170 -0.005 0.000 0.291 152 I C 0.672 176.628 176.117 -0.269 0.000 1.033 152 I CA -0.098 61.166 61.300 -0.060 0.000 1.253 152 I CB 0.594 38.643 38.000 0.081 0.000 1.396 152 I HN 0.582 nan 8.210 nan 0.000 0.476 153 G N 7.374 115.760 108.800 -0.689 0.000 2.367 153 G HA2 0.745 4.702 3.960 -0.005 0.000 0.314 153 G HA3 0.745 4.702 3.960 -0.005 0.000 0.314 153 G C -0.610 173.866 174.900 -0.706 0.000 1.130 153 G CA -0.394 44.087 45.100 -1.032 0.000 0.864 153 G HN 0.507 nan 8.290 nan 0.000 0.486 154 I N 1.240 121.650 120.570 -0.267 0.000 2.512 154 I HA 0.283 4.450 4.170 -0.005 0.000 0.287 154 I C -0.728 175.409 176.117 0.033 0.000 1.069 154 I CA -0.485 60.762 61.300 -0.088 0.000 1.056 154 I CB 2.451 40.383 38.000 -0.114 0.000 1.229 154 I HN 0.406 nan 8.210 nan 0.000 0.429 155 E N 6.998 127.283 120.200 0.143 0.000 2.199 155 E HA 0.591 4.938 4.350 -0.005 0.000 0.265 155 E C -1.063 175.632 176.600 0.158 0.000 0.882 155 E CA -0.649 55.849 56.400 0.163 0.000 0.759 155 E CB 2.928 32.763 29.700 0.225 0.000 1.148 155 E HN 0.447 nan 8.360 nan 0.000 0.412 156 I N 3.548 124.147 120.570 0.048 0.000 2.378 156 I HA 0.452 4.619 4.170 -0.005 0.000 0.291 156 I C -0.313 175.843 176.117 0.065 0.000 0.992 156 I CA -0.577 60.716 61.300 -0.012 0.000 1.154 156 I CB 1.248 39.137 38.000 -0.184 0.000 1.315 156 I HN 0.422 nan 8.210 nan 0.000 0.448 157 M N 6.202 125.880 119.600 0.130 0.000 2.255 157 M HA 0.266 4.743 4.480 -0.005 0.000 0.275 157 M C -1.171 175.212 176.300 0.139 0.000 1.050 157 M CA -0.181 55.204 55.300 0.141 0.000 0.978 157 M CB 1.504 34.259 32.600 0.259 0.000 1.761 157 M HN 0.657 nan 8.290 nan 0.000 0.479 158 Q N 3.099 122.939 119.800 0.067 0.000 2.443 158 Q HA -0.211 4.126 4.340 -0.005 0.000 0.337 158 Q C 0.765 176.801 176.000 0.060 0.000 1.401 158 Q CA 1.188 57.035 55.803 0.073 0.000 0.943 158 Q CB -1.955 26.853 28.738 0.117 0.000 1.177 158 Q HN 1.352 nan 8.270 nan 0.000 0.394 159 G N -0.883 107.944 108.800 0.045 0.000 2.189 159 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.267 159 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.267 159 G C -0.034 174.852 174.900 -0.023 0.000 0.975 159 G CA 0.760 45.878 45.100 0.030 0.000 0.644 159 G HN 0.227 nan 8.290 nan 0.000 0.537 160 K N 0.106 120.471 120.400 -0.059 0.000 2.259 160 K HA 0.811 5.128 4.320 -0.005 0.000 0.252 160 K C -0.130 176.262 176.600 -0.347 0.000 0.936 160 K CA -0.016 56.139 56.287 -0.221 0.000 0.810 160 K CB 2.164 34.500 32.500 -0.274 0.000 1.143 160 K HN 0.700 nan 8.250 nan 0.000 0.427 161 A N 2.609 125.165 122.820 -0.440 0.000 2.318 161 A HA 0.656 4.973 4.320 -0.005 0.000 0.324 161 A C -1.460 175.836 177.584 -0.479 0.000 1.170 161 A CA -0.626 51.193 52.037 -0.364 0.000 0.810 161 A CB 0.393 19.226 19.000 -0.279 0.000 1.198 161 A HN 0.598 nan 8.150 nan 0.000 0.484 162 Y N 2.292 122.597 120.300 0.008 0.000 2.356 162 Y HA 0.517 5.064 4.550 -0.005 0.000 0.334 162 Y C -0.007 175.953 175.900 0.100 0.000 0.958 162 Y CA -0.391 57.748 58.100 0.066 0.000 1.196 162 Y CB 1.270 39.783 38.460 0.088 0.000 1.137 162 Y HN 0.480 nan 8.280 nan 0.000 0.485 163 I N 5.490 126.163 120.570 0.173 0.000 2.377 163 I HA 0.394 4.561 4.170 -0.005 0.000 0.293 163 I C -0.879 175.344 176.117 0.177 0.000 0.987 163 I CA -1.082 60.272 61.300 0.090 0.000 1.185 163 I CB 1.071 39.074 38.000 0.006 0.000 1.341 163 I HN 0.552 nan 8.210 nan 0.000 0.455 164 Y N 2.087 122.423 120.300 0.060 0.000 2.615 164 Y HA 0.613 5.160 4.550 -0.005 0.000 0.341 164 Y C 0.324 176.257 175.900 0.055 0.000 1.089 164 Y CA -0.911 57.221 58.100 0.054 0.000 1.049 164 Y CB 1.346 39.835 38.460 0.049 0.000 1.296 164 Y HN 0.499 nan 8.280 nan 0.000 0.470 165 T N -3.184 111.501 114.554 0.218 0.000 2.975 165 T HA 0.264 4.611 4.350 -0.005 0.000 0.261 165 T C -0.086 174.744 174.700 0.217 0.000 0.984 165 T CA 0.159 62.341 62.100 0.136 0.000 0.911 165 T CB 0.158 69.064 68.868 0.064 0.000 1.127 165 T HN 0.717 nan 8.240 nan 0.000 0.514 166 E N 1.099 121.464 120.200 0.274 0.000 2.183 166 E HA 0.516 4.863 4.350 -0.005 0.000 0.271 166 E C -1.229 175.455 176.600 0.139 0.000 0.919 166 E CA -0.796 55.708 56.400 0.173 0.000 0.781 166 E CB 1.318 31.071 29.700 0.088 0.000 1.140 166 E HN 0.203 nan 8.360 nan 0.000 0.402 167 K N 6.120 126.576 120.400 0.093 0.000 2.664 167 K HA 0.315 4.632 4.320 -0.005 0.000 0.234 167 K C -1.223 175.379 176.600 0.003 0.000 0.980 167 K CA -0.441 55.851 56.287 0.009 0.000 0.996 167 K CB 0.576 33.128 32.500 0.086 0.000 1.190 167 K HN 0.539 nan 8.250 nan 0.000 0.479 168 I N 3.563 124.118 120.570 -0.026 0.000 2.371 168 I HA 0.148 4.315 4.170 -0.005 0.000 0.290 168 I C 0.384 176.488 176.117 -0.023 0.000 1.028 168 I CA -0.552 60.736 61.300 -0.019 0.000 1.345 168 I CB 1.069 39.057 38.000 -0.020 0.000 1.407 168 I HN 0.400 nan 8.210 nan 0.000 0.501 169 K N 5.067 125.450 120.400 -0.028 0.000 2.379 169 K HA 0.302 4.619 4.320 -0.005 0.000 0.284 169 K C 0.355 176.931 176.600 -0.039 0.000 1.044 169 K CA -0.164 56.102 56.287 -0.035 0.000 0.974 169 K CB 0.766 33.230 32.500 -0.061 0.000 0.962 169 K HN 0.826 nan 8.250 nan 0.000 0.474 170 G N 2.528 111.335 108.800 0.012 0.000 2.525 170 G HA2 0.043 4.000 3.960 -0.005 0.000 0.287 170 G HA3 0.043 4.000 3.960 -0.005 0.000 0.287 170 G C -0.337 174.614 174.900 0.084 0.000 1.350 170 G CA -0.655 44.495 45.100 0.083 0.000 1.039 170 G HN 0.920 nan 8.290 nan 0.000 0.513 171 W N 0.030 121.439 121.300 0.181 0.000 3.139 171 W HA 0.358 5.015 4.660 -0.005 0.000 0.260 171 W C 1.743 178.418 176.519 0.259 0.000 1.312 171 W CA 0.922 58.427 57.345 0.266 0.000 1.606 171 W CB 0.105 29.819 29.460 0.422 0.000 1.118 171 W HN 1.122 nan 8.180 nan 0.000 0.675 172 G N 0.615 109.655 108.800 0.401 0.000 2.539 172 G HA2 0.108 4.065 3.960 -0.005 0.000 0.256 172 G HA3 0.108 4.065 3.960 -0.005 0.000 0.256 172 G C 0.639 175.743 174.900 0.340 0.000 1.233 172 G CA 0.199 45.484 45.100 0.309 0.000 0.936 172 G HN 1.183 nan 8.290 nan 0.000 0.571 173 G N -1.981 106.961 108.800 0.237 0.000 2.553 173 G HA2 0.205 4.162 3.960 -0.005 0.000 0.242 173 G HA3 0.205 4.162 3.960 -0.005 0.000 0.242 173 G C -0.188 174.805 174.900 0.156 0.000 1.277 173 G CA 0.387 45.571 45.100 0.139 0.000 0.910 173 G HN 1.723 nan 8.290 nan 0.000 0.576 174 L N 0.612 121.879 121.223 0.072 0.000 2.370 174 L HA 0.530 4.867 4.340 -0.005 0.000 0.266 174 L C -2.386 174.466 176.870 -0.029 0.000 1.002 174 L CA -2.152 52.726 54.840 0.065 0.000 0.818 174 L CB 2.610 44.696 42.059 0.044 0.000 1.325 174 L HN 0.347 nan 8.230 nan 0.000 0.418 175 P HA 0.075 nan 4.420 nan 0.000 0.265 175 P C -0.369 176.858 177.300 -0.121 0.000 1.193 175 P CA 0.088 63.060 63.100 -0.213 0.000 0.765 175 P CB 0.339 31.733 31.700 -0.510 0.000 0.823 176 I N 2.652 123.205 120.570 -0.029 0.000 2.741 176 I HA 0.022 4.189 4.170 -0.005 0.000 0.288 176 I C 1.675 177.755 176.117 -0.062 0.000 1.192 176 I CA 1.386 62.672 61.300 -0.024 0.000 1.426 176 I CB -0.548 37.468 38.000 0.028 0.000 1.367 176 I HN 0.750 nan 8.210 nan 0.000 0.563 177 G N 3.903 112.661 108.800 -0.070 0.000 2.259 177 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.217 177 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.217 177 G C 0.910 175.763 174.900 -0.079 0.000 1.001 177 G CA 0.307 45.366 45.100 -0.069 0.000 0.627 177 G HN 0.639 nan 8.290 nan 0.000 0.501 178 T N -1.494 113.004 114.554 -0.094 0.000 3.055 178 T HA 0.263 4.610 4.350 -0.005 0.000 0.265 178 T C 1.179 175.848 174.700 -0.053 0.000 1.111 178 T CA 1.635 63.691 62.100 -0.074 0.000 1.118 178 T CB 0.203 69.011 68.868 -0.100 0.000 0.909 178 T HN 0.246 nan 8.240 nan 0.000 0.501 179 E N 1.188 121.346 120.200 -0.070 0.000 2.685 179 E HA 0.438 4.785 4.350 -0.005 0.000 0.208 179 E C 0.993 177.541 176.600 -0.086 0.000 0.996 179 E CA 0.120 56.476 56.400 -0.073 0.000 1.054 179 E CB 0.403 30.050 29.700 -0.089 0.000 1.075 179 E HN 0.687 nan 8.360 nan 0.000 0.460 180 G N 2.022 110.776 108.800 -0.077 0.000 2.660 180 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.247 180 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.247 180 G C -0.573 174.285 174.900 -0.070 0.000 1.328 180 G CA -0.457 44.601 45.100 -0.070 0.000 0.884 180 G HN 0.254 nan 8.290 nan 0.000 0.531 181 R N -0.605 119.862 120.500 -0.055 0.000 2.621 181 R HA 0.800 5.137 4.340 -0.005 0.000 0.292 181 R C -0.167 176.102 176.300 -0.052 0.000 0.969 181 R CA -0.879 55.189 56.100 -0.052 0.000 0.887 181 R CB 0.994 31.280 30.300 -0.025 0.000 1.180 181 R HN 0.693 nan 8.270 nan 0.000 0.450 182 M N 4.874 124.431 119.600 -0.071 0.000 2.631 182 M HA 0.458 4.935 4.480 -0.005 0.000 0.288 182 M C -0.433 175.813 176.300 -0.090 0.000 1.260 182 M CA -1.179 54.079 55.300 -0.070 0.000 0.842 182 M CB 2.464 35.014 32.600 -0.082 0.000 1.743 182 M HN 0.573 nan 8.290 nan 0.000 0.461 183 I N -1.041 119.473 120.570 -0.093 0.000 2.498 183 I HA 0.923 5.090 4.170 -0.005 0.000 0.301 183 I C -0.094 175.961 176.117 -0.103 0.000 0.984 183 I CA -0.635 60.599 61.300 -0.110 0.000 1.204 183 I CB 1.638 39.582 38.000 -0.093 0.000 1.362 183 I HN 0.668 nan 8.210 nan 0.000 0.471 184 G N 6.408 115.150 108.800 -0.097 0.000 2.557 184 G HA2 0.557 4.513 3.960 -0.005 0.000 0.310 184 G HA3 0.557 4.513 3.960 -0.005 0.000 0.310 184 G C -0.527 174.359 174.900 -0.024 0.000 1.328 184 G CA -0.540 44.525 45.100 -0.059 0.000 0.945 184 G HN 0.474 nan 8.290 nan 0.000 0.494 185 I N 3.262 123.845 120.570 0.023 0.000 2.406 185 I HA 0.129 4.296 4.170 -0.005 0.000 0.293 185 I C -0.152 176.052 176.117 0.145 0.000 1.101 185 I CA -0.557 60.802 61.300 0.098 0.000 1.334 185 I CB 0.768 38.858 38.000 0.151 0.000 1.421 185 I HN 0.203 nan 8.210 nan 0.000 0.513 186 L N 8.800 130.104 121.223 0.135 0.000 2.272 186 L HA 0.378 4.715 4.340 -0.005 0.000 0.289 186 L C 0.423 177.445 176.870 0.253 0.000 1.032 186 L CA 0.312 55.230 54.840 0.130 0.000 0.810 186 L CB 0.541 42.660 42.059 0.099 0.000 1.205 186 L HN 0.704 nan 8.230 nan 0.000 0.422 187 H N 0.613 119.777 119.070 0.157 0.000 3.935 187 H HA 0.433 4.987 4.556 -0.004 0.000 0.264 187 H C -0.786 174.626 175.328 0.139 0.000 1.148 187 H CA 0.047 56.207 56.048 0.187 0.000 1.177 187 H CB 0.221 30.065 29.762 0.137 0.000 1.511 187 H HN 0.501 nan 8.280 nan 0.000 0.745 188 D N -0.064 120.147 120.400 -0.316 0.000 2.768 188 D HA 0.053 4.690 4.640 -0.005 0.000 0.327 188 D C 0.509 176.732 176.300 -0.128 0.000 1.302 188 D CA -0.593 53.318 54.000 -0.148 0.000 0.897 188 D CB 0.642 41.383 40.800 -0.099 0.000 1.420 188 D HN 0.119 nan 8.370 nan 0.000 0.494 189 E N -0.399 119.763 120.200 -0.063 0.000 2.110 189 E HA -0.055 4.291 4.350 -0.005 0.000 0.193 189 E C 1.979 178.543 176.600 -0.061 0.000 0.988 189 E CA 0.924 57.295 56.400 -0.048 0.000 0.804 189 E CB -0.021 29.660 29.700 -0.031 0.000 0.745 189 E HN 0.333 nan 8.360 nan 0.000 0.458 190 L N 1.068 122.250 121.223 -0.067 0.000 2.046 190 L HA -0.179 4.157 4.340 -0.005 0.000 0.208 190 L C 2.724 179.564 176.870 -0.050 0.000 1.077 190 L CA 1.441 56.255 54.840 -0.044 0.000 0.747 190 L CB -0.534 41.517 42.059 -0.013 0.000 0.896 190 L HN 0.202 nan 8.230 nan 0.000 0.432 191 S N -0.212 115.408 115.700 -0.133 0.000 2.423 191 S HA -0.079 4.388 4.470 -0.005 0.000 0.231 191 S C 2.099 176.685 174.600 -0.024 0.000 1.014 191 S CA 0.684 58.828 58.200 -0.095 0.000 0.965 191 S CB -0.314 62.735 63.200 -0.251 0.000 0.785 191 S HN 0.349 nan 8.310 nan 0.000 0.495 192 A N 1.792 124.597 122.820 -0.025 0.000 1.898 192 A HA 0.160 4.477 4.320 -0.005 0.000 0.216 192 A C 2.169 179.784 177.584 0.051 0.000 1.181 192 A CA 1.339 53.401 52.037 0.041 0.000 0.620 192 A CB -0.761 18.258 19.000 0.031 0.000 0.819 192 A HN 0.495 nan 8.150 nan 0.000 0.442 193 L N -0.282 120.941 121.223 0.001 0.000 2.093 193 L HA 0.026 4.363 4.340 -0.005 0.000 0.208 193 L C 2.584 179.489 176.870 0.059 0.000 1.085 193 L CA 1.945 56.778 54.840 -0.010 0.000 0.755 193 L CB -0.741 41.282 42.059 -0.061 0.000 0.904 193 L HN 0.326 nan 8.230 nan 0.000 0.435 194 A N -0.143 122.706 122.820 0.049 0.000 1.902 194 A HA -0.187 4.130 4.320 -0.005 0.000 0.217 194 A C 2.273 179.888 177.584 0.052 0.000 1.181 194 A CA 2.141 54.214 52.037 0.059 0.000 0.623 194 A CB -0.838 18.199 19.000 0.063 0.000 0.818 194 A HN 0.497 nan 8.150 nan 0.000 0.443 195 I N -1.958 118.649 120.570 0.062 0.000 2.252 195 I HA -0.215 3.952 4.170 -0.005 0.000 0.245 195 I C 2.348 178.490 176.117 0.041 0.000 1.102 195 I CA 1.497 62.830 61.300 0.054 0.000 1.385 195 I CB -0.345 37.718 38.000 0.106 0.000 1.064 195 I HN 0.450 nan 8.210 nan 0.000 0.414 196 F N 1.756 121.658 119.950 -0.080 0.000 2.095 196 F HA -0.232 4.291 4.527 -0.005 0.000 0.298 196 F C 2.204 177.851 175.800 -0.254 0.000 1.104 196 F CA 1.720 59.622 58.000 -0.163 0.000 1.232 196 F CB -0.283 38.580 39.000 -0.230 0.000 0.987 196 F HN -0.111 nan 8.300 nan 0.000 0.475 197 L N -0.597 120.670 121.223 0.073 0.000 2.083 197 L HA -0.259 4.078 4.340 -0.005 0.000 0.209 197 L C 2.426 179.191 176.870 -0.175 0.000 1.083 197 L CA 0.904 55.738 54.840 -0.011 0.000 0.752 197 L CB -0.617 41.505 42.059 0.105 0.000 0.899 197 L HN 0.223 nan 8.230 nan 0.000 0.433 198 M N -1.226 118.275 119.600 -0.165 0.000 2.236 198 M HA -0.109 4.368 4.480 -0.005 0.000 0.266 198 M C 2.292 178.416 176.300 -0.294 0.000 1.070 198 M CA 1.599 56.778 55.300 -0.201 0.000 1.137 198 M CB -0.710 31.799 32.600 -0.152 0.000 1.378 198 M HN 0.281 nan 8.290 nan 0.000 0.426 199 M N -0.259 119.129 119.600 -0.355 0.000 2.159 199 M HA -0.219 4.258 4.480 -0.005 0.000 0.263 199 M C 2.151 177.997 176.300 -0.757 0.000 1.063 199 M CA 1.475 56.545 55.300 -0.384 0.000 1.110 199 M CB -0.543 31.918 32.600 -0.230 0.000 1.374 199 M HN 0.189 nan 8.290 nan 0.000 0.411 200 K N 0.771 120.393 120.400 -1.297 0.000 2.209 200 K HA -0.133 4.183 4.320 -0.005 0.000 0.204 200 K C 1.295 177.543 176.600 -0.588 0.000 1.048 200 K CA 1.176 56.539 56.287 -1.539 0.000 0.940 200 K CB 0.097 31.895 32.500 -1.169 0.000 0.729 200 K HN 0.283 nan 8.250 nan 0.000 0.451 201 R N -0.613 119.654 120.500 -0.389 0.000 2.363 201 R HA 0.081 4.418 4.340 -0.005 0.000 0.236 201 R C 0.611 176.806 176.300 -0.175 0.000 0.966 201 R CA 0.464 56.436 56.100 -0.213 0.000 1.100 201 R CB 0.388 30.578 30.300 -0.182 0.000 1.125 201 R HN 0.441 nan 8.270 nan 0.000 0.514 202 G N 0.451 109.134 108.800 -0.196 0.000 2.143 202 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.249 202 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.249 202 G C 0.133 174.957 174.900 -0.126 0.000 0.981 202 G CA -0.011 45.011 45.100 -0.130 0.000 0.665 202 G HN 0.175 nan 8.290 nan 0.000 0.528 203 V N 0.951 120.772 119.914 -0.156 0.000 2.432 203 V HA 0.425 4.542 4.120 -0.005 0.000 0.275 203 V C 0.745 176.777 176.094 -0.104 0.000 1.043 203 V CA -0.294 61.923 62.300 -0.138 0.000 0.925 203 V CB 1.726 33.446 31.823 -0.173 0.000 0.985 203 V HN 0.465 nan 8.190 nan 0.000 0.466 204 E N 4.556 124.708 120.200 -0.081 0.000 2.257 204 E HA 0.367 4.714 4.350 -0.005 0.000 0.278 204 E C -1.211 175.347 176.600 -0.069 0.000 1.049 204 E CA -0.359 56.005 56.400 -0.059 0.000 0.876 204 E CB 1.180 30.850 29.700 -0.051 0.000 1.035 204 E HN 0.494 nan 8.360 nan 0.000 0.419 205 V N 6.705 126.587 119.914 -0.053 0.000 2.459 205 V HA 0.318 4.435 4.120 -0.005 0.000 0.295 205 V C 0.148 176.168 176.094 -0.124 0.000 1.029 205 V CA -0.698 61.557 62.300 -0.075 0.000 0.874 205 V CB 1.522 33.319 31.823 -0.043 0.000 0.985 205 V HN 0.687 nan 8.190 nan 0.000 0.438 206 I N 7.694 128.154 120.570 -0.184 0.000 2.307 206 I HA 0.311 4.478 4.170 -0.005 0.000 0.289 206 I C -2.126 173.804 176.117 -0.312 0.000 1.021 206 I CA -1.835 59.298 61.300 -0.278 0.000 1.224 206 I CB 1.922 39.736 38.000 -0.309 0.000 1.376 206 I HN 0.417 nan 8.210 nan 0.000 0.470 207 P HA 0.142 nan 4.420 nan 0.000 0.276 207 P C -0.767 176.346 177.300 -0.311 0.000 1.235 207 P CA -0.058 62.757 63.100 -0.474 0.000 0.772 207 P CB 1.684 32.793 31.700 -0.985 0.000 0.871 208 V N 5.005 124.833 119.914 -0.144 0.000 2.588 208 V HA 0.245 4.361 4.120 -0.005 0.000 0.304 208 V C -0.738 175.394 176.094 0.063 0.000 1.042 208 V CA -0.689 61.580 62.300 -0.051 0.000 0.877 208 V CB 1.694 33.495 31.823 -0.036 0.000 0.996 208 V HN 0.469 nan 8.190 nan 0.000 0.425 209 Y N 5.686 125.966 120.300 -0.033 0.000 2.342 209 Y HA 0.634 5.181 4.550 -0.005 0.000 0.338 209 Y C -0.199 175.722 175.900 0.035 0.000 0.965 209 Y CA -0.959 57.151 58.100 0.017 0.000 1.159 209 Y CB 1.213 39.679 38.460 0.011 0.000 1.157 209 Y HN 0.578 nan 8.280 nan 0.000 0.486 210 I N 7.834 128.117 120.570 -0.477 0.000 2.282 210 I HA 0.580 4.747 4.170 -0.005 0.000 0.290 210 I C 0.540 176.252 176.117 -0.676 0.000 1.090 210 I CA 0.156 61.228 61.300 -0.380 0.000 1.231 210 I CB -0.059 37.860 38.000 -0.135 0.000 1.434 210 I HN 0.872 nan 8.210 nan 0.000 0.487 211 G N 5.616 114.072 108.800 -0.573 0.000 2.356 211 G HA2 0.318 4.275 3.960 -0.005 0.000 0.281 211 G HA3 0.318 4.275 3.960 -0.005 0.000 0.281 211 G C -1.447 173.473 174.900 0.034 0.000 1.246 211 G CA -0.632 44.257 45.100 -0.353 0.000 0.889 211 G HN 0.191 nan 8.290 nan 0.000 0.486 212 K N -0.057 120.458 120.400 0.191 0.000 2.354 212 K HA 0.468 4.785 4.320 -0.005 0.000 0.238 212 K C -0.888 175.852 176.600 0.233 0.000 1.068 212 K CA -0.888 55.507 56.287 0.181 0.000 0.925 212 K CB 0.898 33.458 32.500 0.099 0.000 1.286 212 K HN 0.440 nan 8.250 nan 0.000 0.500 213 D N 2.773 123.247 120.400 0.124 0.000 2.600 213 D HA -0.001 4.636 4.640 -0.005 0.000 0.226 213 D C -0.437 175.898 176.300 0.057 0.000 1.119 213 D CA 0.359 54.402 54.000 0.072 0.000 1.051 213 D CB 0.064 40.890 40.800 0.043 0.000 1.106 213 D HN 0.354 nan 8.370 nan 0.000 0.491 214 D N -0.682 119.761 120.400 0.073 0.000 2.627 214 D HA 0.160 4.797 4.640 -0.005 0.000 0.259 214 D C 0.958 177.273 176.300 0.025 0.000 1.164 214 D CA -0.576 53.459 54.000 0.059 0.000 1.087 214 D CB 0.684 41.542 40.800 0.096 0.000 1.217 214 D HN -0.276 nan 8.370 nan 0.000 0.630 215 K N -0.658 119.760 120.400 0.032 0.000 2.228 215 K HA 0.047 4.364 4.320 -0.005 0.000 0.202 215 K C 1.583 178.190 176.600 0.012 0.000 1.051 215 K CA 0.552 56.849 56.287 0.016 0.000 0.960 215 K CB -0.462 32.052 32.500 0.023 0.000 0.743 215 K HN 0.490 nan 8.250 nan 0.000 0.458 216 N N 0.210 118.936 118.700 0.044 0.000 2.396 216 N HA -0.131 4.606 4.740 -0.005 0.000 0.180 216 N C 1.492 176.967 175.510 -0.058 0.000 1.028 216 N CA 0.377 53.463 53.050 0.061 0.000 0.893 216 N CB 0.131 38.718 38.487 0.166 0.000 0.967 216 N HN 0.041 nan 8.380 nan 0.000 0.440 217 L N 1.753 122.864 121.223 -0.188 0.000 2.109 217 L HA -0.022 4.315 4.340 -0.005 0.000 0.207 217 L C 2.125 178.833 176.870 -0.270 0.000 1.086 217 L CA 1.690 56.208 54.840 -0.536 0.000 0.760 217 L CB -0.757 41.017 42.059 -0.474 0.000 0.910 217 L HN 0.018 nan 8.230 nan 0.000 0.437 218 E N -0.057 120.066 120.200 -0.127 0.000 2.110 218 E HA -0.264 4.083 4.350 -0.005 0.000 0.193 218 E C 2.141 178.715 176.600 -0.044 0.000 0.988 218 E CA 1.307 57.668 56.400 -0.065 0.000 0.804 218 E CB -0.134 29.548 29.700 -0.031 0.000 0.745 218 E HN 0.401 nan 8.360 nan 0.000 0.458 219 K N -0.375 120.002 120.400 -0.038 0.000 2.097 219 K HA -0.041 4.276 4.320 -0.005 0.000 0.205 219 K C 1.788 178.386 176.600 -0.003 0.000 1.050 219 K CA 1.288 57.571 56.287 -0.007 0.000 0.938 219 K CB -0.451 32.059 32.500 0.015 0.000 0.718 219 K HN 0.078 nan 8.250 nan 0.000 0.442 220 V N 1.185 121.072 119.914 -0.046 0.000 2.379 220 V HA -0.127 3.990 4.120 -0.005 0.000 0.245 220 V C 2.347 178.462 176.094 0.036 0.000 1.044 220 V CA 1.839 64.130 62.300 -0.015 0.000 1.036 220 V CB -0.460 31.295 31.823 -0.113 0.000 0.664 220 V HN 0.311 nan 8.190 nan 0.000 0.453 221 R N 0.879 121.375 120.500 -0.007 0.000 2.105 221 R HA -0.149 4.188 4.340 -0.005 0.000 0.239 221 R C 2.538 178.902 176.300 0.105 0.000 1.135 221 R CA 1.742 57.889 56.100 0.079 0.000 0.967 221 R CB -0.494 29.825 30.300 0.030 0.000 0.861 221 R HN 0.711 nan 8.270 nan 0.000 0.442 222 S N 0.667 116.398 115.700 0.051 0.000 2.406 222 S HA -0.039 4.428 4.470 -0.005 0.000 0.228 222 S C 2.030 176.655 174.600 0.040 0.000 1.020 222 S CA 0.636 58.857 58.200 0.034 0.000 0.965 222 S CB -0.288 62.921 63.200 0.016 0.000 0.798 222 S HN 0.200 nan 8.310 nan 0.000 0.488 223 L N -0.146 121.120 121.223 0.071 0.000 2.056 223 L HA 0.017 4.354 4.340 -0.005 0.000 0.207 223 L C 2.630 179.577 176.870 0.130 0.000 1.078 223 L CA 1.464 56.353 54.840 0.081 0.000 0.749 223 L CB -0.534 41.580 42.059 0.092 0.000 0.901 223 L HN 0.533 nan 8.230 nan 0.000 0.433 224 W N 1.461 122.759 121.300 -0.003 0.000 2.363 224 W HA -0.196 4.461 4.660 -0.005 0.000 0.296 224 W C 2.101 178.619 176.519 -0.001 0.000 1.212 224 W CA 1.029 58.374 57.345 0.001 0.000 1.260 224 W CB -0.080 29.382 29.460 0.003 0.000 1.131 224 W HN 0.281 nan 8.180 nan 0.000 0.530 225 N N 1.142 119.739 118.700 -0.172 0.000 2.149 225 N HA -0.195 4.542 4.740 -0.005 0.000 0.188 225 N C 1.839 177.180 175.510 -0.282 0.000 1.019 225 N CA 1.830 54.724 53.050 -0.259 0.000 0.857 225 N CB -0.834 37.600 38.487 -0.089 0.000 0.997 225 N HN 0.321 nan 8.380 nan 0.000 0.426 226 L N 0.524 121.641 121.223 -0.176 0.000 2.072 226 L HA -0.034 4.303 4.340 -0.005 0.000 0.205 226 L C 2.269 179.070 176.870 -0.114 0.000 1.079 226 L CA 0.609 55.387 54.840 -0.103 0.000 0.752 226 L CB -0.375 41.665 42.059 -0.031 0.000 0.906 226 L HN 0.078 nan 8.230 nan 0.000 0.436 227 L N -0.177 120.915 121.223 -0.219 0.000 2.141 227 L HA -0.204 4.133 4.340 -0.005 0.000 0.209 227 L C 2.623 179.154 176.870 -0.565 0.000 1.094 227 L CA 1.082 55.784 54.840 -0.230 0.000 0.763 227 L CB -0.413 41.562 42.059 -0.140 0.000 0.908 227 L HN 0.240 nan 8.230 nan 0.000 0.437 228 K N 0.541 120.329 120.400 -1.019 0.000 2.152 228 K HA -0.172 4.145 4.320 -0.005 0.000 0.206 228 K C 1.954 178.128 176.600 -0.711 0.000 1.048 228 K CA 1.205 56.894 56.287 -0.997 0.000 0.933 228 K CB 0.047 31.991 32.500 -0.926 0.000 0.721 228 K HN 0.266 nan 8.250 nan 0.000 0.447 229 R N -0.860 119.319 120.500 -0.536 0.000 2.357 229 R HA -0.101 4.236 4.340 -0.005 0.000 0.202 229 R C 0.371 176.156 176.300 -0.858 0.000 1.047 229 R CA 0.717 56.465 56.100 -0.586 0.000 1.034 229 R CB 0.082 30.136 30.300 -0.409 0.000 0.875 229 R HN 0.276 nan 8.270 nan 0.000 0.473 230 Y N -1.474 118.463 120.300 -0.605 0.000 2.738 230 Y HA 0.103 4.650 4.550 -0.005 0.000 0.249 230 Y C 1.005 176.575 175.900 -0.549 0.000 1.157 230 Y CA -0.395 57.357 58.100 -0.580 0.000 1.189 230 Y CB 1.036 39.254 38.460 -0.404 0.000 1.262 230 Y HN -0.028 nan 8.280 nan 0.000 0.554 231 S N -1.861 113.497 115.700 -0.571 0.000 2.663 231 S HA 0.213 4.680 4.470 -0.005 0.000 0.243 231 S C -0.281 174.134 174.600 -0.308 0.000 1.009 231 S CA -0.481 57.530 58.200 -0.316 0.000 0.988 231 S CB -1.014 62.073 63.200 -0.188 0.000 0.896 231 S HN 0.219 nan 8.310 nan 0.000 0.502 232 Y N 1.925 122.145 120.300 -0.134 0.000 2.805 232 Y HA 0.370 4.917 4.550 -0.005 0.000 0.331 232 Y C 1.828 177.674 175.900 -0.090 0.000 1.241 232 Y CA 1.298 59.324 58.100 -0.124 0.000 1.546 232 Y CB -0.020 38.349 38.460 -0.151 0.000 1.248 232 Y HN 0.421 nan 8.280 nan 0.000 0.559 233 G N 1.004 109.837 108.800 0.055 0.000 2.253 233 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.209 233 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.209 233 G C 0.059 174.953 174.900 -0.011 0.000 0.997 233 G CA -0.064 45.044 45.100 0.015 0.000 0.640 233 G HN 0.933 nan 8.290 nan 0.000 0.496 234 S N -0.491 115.191 115.700 -0.029 0.000 2.704 234 S HA 0.770 5.237 4.470 -0.005 0.000 0.305 234 S C 1.085 175.631 174.600 -0.090 0.000 1.107 234 S CA -0.169 58.005 58.200 -0.044 0.000 0.993 234 S CB 2.166 65.349 63.200 -0.028 0.000 1.110 234 S HN -0.030 nan 8.310 nan 0.000 0.534 235 K N 0.769 121.101 120.400 -0.113 0.000 2.147 235 K HA 0.070 4.387 4.320 -0.005 0.000 0.205 235 K C 1.448 177.747 176.600 -0.501 0.000 1.049 235 K CA 1.232 57.384 56.287 -0.224 0.000 0.936 235 K CB -1.322 31.127 32.500 -0.086 0.000 0.722 235 K HN 1.293 nan 8.250 nan 0.000 0.446 236 G N 1.598 110.268 108.800 -0.216 0.000 2.305 236 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.287 236 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.287 236 G C -0.412 174.511 174.900 0.039 0.000 1.036 236 G CA 0.113 45.255 45.100 0.070 0.000 0.887 236 G HN 0.114 nan 8.290 nan 0.000 0.505 237 F N -1.154 118.828 119.950 0.054 0.000 2.482 237 F HA 0.621 5.145 4.527 -0.006 0.000 0.331 237 F C 0.357 175.942 175.800 -0.358 0.000 1.115 237 F CA -2.012 55.968 58.000 -0.035 0.000 0.955 237 F CB 1.677 40.660 39.000 -0.029 0.000 1.136 237 F HN 0.079 nan 8.300 nan 0.000 0.452 238 L N 4.278 125.377 121.223 -0.208 0.000 2.410 238 L HA 0.450 4.787 4.340 -0.005 0.000 0.273 238 L C -0.720 176.062 176.870 -0.147 0.000 1.144 238 L CA 0.083 54.697 54.840 -0.376 0.000 0.863 238 L CB 0.433 42.335 42.059 -0.262 0.000 1.140 238 L HN 0.355 nan 8.230 nan 0.000 0.463 239 V N 6.320 126.142 119.914 -0.154 0.000 2.398 239 V HA 0.371 4.488 4.120 -0.005 0.000 0.286 239 V C -0.229 175.868 176.094 0.006 0.000 1.026 239 V CA -0.707 61.549 62.300 -0.072 0.000 0.868 239 V CB 1.642 33.400 31.823 -0.107 0.000 0.982 239 V HN 0.529 nan 8.190 nan 0.000 0.443 240 V N 4.553 124.495 119.914 0.047 0.000 2.370 240 V HA 0.684 4.801 4.120 -0.005 0.000 0.279 240 V C 0.481 176.616 176.094 0.069 0.000 1.029 240 V CA -0.422 61.956 62.300 0.130 0.000 0.870 240 V CB 1.381 33.298 31.823 0.157 0.000 0.984 240 V HN 0.953 nan 8.190 nan 0.000 0.451 241 A N 4.117 126.963 122.820 0.043 0.000 2.273 241 A HA 0.562 4.879 4.320 -0.005 0.000 0.315 241 A C 1.092 178.676 177.584 0.000 0.000 1.256 241 A CA -0.537 51.505 52.037 0.009 0.000 0.851 241 A CB 0.609 19.603 19.000 -0.010 0.000 1.172 241 A HN 0.881 nan 8.150 nan 0.000 0.508 242 E N 1.974 122.181 120.200 0.012 0.000 2.268 242 E HA -0.051 4.296 4.350 -0.005 0.000 0.195 242 E C 0.315 176.919 176.600 0.007 0.000 0.995 242 E CA 1.328 57.735 56.400 0.012 0.000 0.836 242 E CB -0.201 29.510 29.700 0.019 0.000 0.763 242 E HN 0.656 nan 8.360 nan 0.000 0.491 243 S N -1.349 114.359 115.700 0.014 0.000 2.615 243 S HA 0.354 4.821 4.470 -0.005 0.000 0.269 243 S C 0.007 174.651 174.600 0.074 0.000 1.161 243 S CA -0.714 57.510 58.200 0.041 0.000 0.817 243 S CB 0.152 63.372 63.200 0.033 0.000 1.131 243 S HN -0.008 nan 8.310 nan 0.000 0.467 244 F N 2.702 122.618 119.950 -0.056 0.000 2.269 244 F HA -0.060 4.465 4.527 -0.002 0.000 0.301 244 F C 2.028 177.797 175.800 -0.052 0.000 1.082 244 F CA 2.213 60.172 58.000 -0.068 0.000 1.360 244 F CB -0.417 38.516 39.000 -0.111 0.000 1.041 244 F HN 0.809 nan 8.300 nan 0.000 0.512 245 D N -0.350 120.030 120.400 -0.033 0.000 2.149 245 D HA -0.215 4.422 4.640 -0.005 0.000 0.198 245 D C 1.926 178.138 176.300 -0.147 0.000 0.990 245 D CA 1.068 55.008 54.000 -0.101 0.000 0.839 245 D CB -0.763 40.021 40.800 -0.026 0.000 0.948 245 D HN 0.196 nan 8.370 nan 0.000 0.460 246 R N 0.475 120.913 120.500 -0.104 0.000 2.115 246 R HA 0.024 4.361 4.340 -0.005 0.000 0.230 246 R C 2.505 178.734 176.300 -0.118 0.000 1.111 246 R CA 0.381 56.433 56.100 -0.079 0.000 0.976 246 R CB -0.939 29.340 30.300 -0.036 0.000 0.870 246 R HN 0.274 nan 8.270 nan 0.000 0.445 247 V N 1.498 121.279 119.914 -0.221 0.000 2.358 247 V HA -0.177 3.940 4.120 -0.005 0.000 0.246 247 V C 2.492 178.426 176.094 -0.267 0.000 1.047 247 V CA 1.385 63.540 62.300 -0.242 0.000 1.035 247 V CB -0.474 31.143 31.823 -0.343 0.000 0.658 247 V HN 0.165 nan 8.190 nan 0.000 0.452 248 L N -0.038 120.925 121.223 -0.433 0.000 2.083 248 L HA -0.206 4.131 4.340 -0.005 0.000 0.209 248 L C 2.587 179.381 176.870 -0.127 0.000 1.083 248 L CA 1.895 56.564 54.840 -0.285 0.000 0.752 248 L CB -0.624 41.249 42.059 -0.309 0.000 0.899 248 L HN 0.323 nan 8.230 nan 0.000 0.433 249 K N 0.409 120.744 120.400 -0.108 0.000 2.057 249 K HA -0.234 4.083 4.320 -0.005 0.000 0.207 249 K C 2.183 178.790 176.600 0.012 0.000 1.049 249 K CA 1.353 57.613 56.287 -0.045 0.000 0.931 249 K CB -0.081 32.397 32.500 -0.036 0.000 0.714 249 K HN 0.069 nan 8.250 nan 0.000 0.440 250 L N 1.554 122.801 121.223 0.039 0.000 2.017 250 L HA -0.123 4.214 4.340 -0.005 0.000 0.208 250 L C 2.013 178.993 176.870 0.183 0.000 1.073 250 L CA 1.496 56.437 54.840 0.168 0.000 0.745 250 L CB -0.260 41.843 42.059 0.073 0.000 0.894 250 L HN 0.244 nan 8.230 nan 0.000 0.432 251 I N -0.833 119.776 120.570 0.065 0.000 2.163 251 I HA -0.337 3.830 4.170 -0.005 0.000 0.243 251 I C 2.748 178.899 176.117 0.056 0.000 1.085 251 I CA 1.635 62.969 61.300 0.058 0.000 1.347 251 I CB -0.408 37.609 38.000 0.028 0.000 1.044 251 I HN 0.323 nan 8.210 nan 0.000 0.408 252 R N 1.033 121.544 120.500 0.020 0.000 2.062 252 R HA -0.192 4.145 4.340 -0.005 0.000 0.231 252 R C 1.899 178.181 176.300 -0.030 0.000 1.136 252 R CA 2.126 58.221 56.100 -0.008 0.000 0.948 252 R CB -0.257 30.026 30.300 -0.028 0.000 0.845 252 R HN 0.252 nan 8.270 nan 0.000 0.430 253 D N -0.126 120.243 120.400 -0.052 0.000 2.149 253 D HA -0.166 4.471 4.640 -0.005 0.000 0.198 253 D C 1.357 177.442 176.300 -0.358 0.000 0.990 253 D CA 1.322 55.194 54.000 -0.214 0.000 0.839 253 D CB -0.141 40.487 40.800 -0.287 0.000 0.948 253 D HN 0.288 nan 8.370 nan 0.000 0.460 254 F N -0.489 119.444 119.950 -0.028 0.000 2.727 254 F HA 0.290 4.814 4.527 -0.005 0.000 0.302 254 F C 1.620 177.403 175.800 -0.030 0.000 1.097 254 F CA 0.120 58.105 58.000 -0.026 0.000 1.330 254 F CB 0.364 39.348 39.000 -0.027 0.000 1.084 254 F HN -0.053 nan 8.300 nan 0.000 0.578 255 G N 1.432 110.280 108.800 0.079 0.000 2.295 255 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.287 255 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.287 255 G C 0.046 174.976 174.900 0.050 0.000 1.055 255 G CA 0.019 45.144 45.100 0.041 0.000 0.922 255 G HN 0.134 nan 8.290 nan 0.000 0.503 256 V N 0.453 120.406 119.914 0.065 0.000 2.585 256 V HA 0.215 4.332 4.120 -0.005 0.000 0.296 256 V C 1.652 177.757 176.094 0.019 0.000 1.035 256 V CA 1.204 63.525 62.300 0.035 0.000 1.084 256 V CB 1.340 33.180 31.823 0.028 0.000 0.953 256 V HN 0.695 nan 8.190 nan 0.000 0.483 257 K N 3.284 123.690 120.400 0.011 0.000 2.353 257 K HA 0.457 4.774 4.320 -0.005 0.000 0.195 257 K C 0.544 177.179 176.600 0.058 0.000 1.031 257 K CA 0.473 56.775 56.287 0.024 0.000 1.079 257 K CB 0.797 33.305 32.500 0.014 0.000 0.857 257 K HN 0.744 nan 8.250 nan 0.000 0.535 258 G N 0.340 109.166 108.800 0.044 0.000 2.576 258 G HA2 0.448 4.405 3.960 -0.005 0.000 0.290 258 G HA3 0.448 4.405 3.960 -0.005 0.000 0.290 258 G C -1.880 173.006 174.900 -0.023 0.000 1.442 258 G CA -0.662 44.497 45.100 0.099 0.000 0.792 258 G HN -0.061 nan 8.290 nan 0.000 0.491 259 V N 0.608 120.460 119.914 -0.105 0.000 2.656 259 V HA 0.580 4.697 4.120 -0.005 0.000 0.307 259 V C -0.392 175.584 176.094 -0.197 0.000 1.051 259 V CA -0.598 61.536 62.300 -0.277 0.000 0.893 259 V CB 1.674 33.050 31.823 -0.745 0.000 0.999 259 V HN 0.637 nan 8.190 nan 0.000 0.426 260 I N 4.394 124.877 120.570 -0.145 0.000 2.404 260 I HA 0.541 4.708 4.170 -0.005 0.000 0.293 260 I C -0.121 175.961 176.117 -0.059 0.000 0.992 260 I CA -0.441 60.807 61.300 -0.086 0.000 1.149 260 I CB 1.616 39.590 38.000 -0.043 0.000 1.315 260 I HN 0.495 nan 8.210 nan 0.000 0.446 261 K N 3.144 123.531 120.400 -0.021 0.000 2.385 261 K HA 0.488 4.805 4.320 -0.005 0.000 0.248 261 K C 0.531 177.246 176.600 0.192 0.000 0.955 261 K CA -0.763 55.597 56.287 0.122 0.000 0.816 261 K CB 2.108 34.733 32.500 0.208 0.000 1.250 261 K HN 0.744 nan 8.250 nan 0.000 0.434 262 G N 1.447 110.367 108.800 0.201 0.000 3.327 262 G HA2 0.049 4.006 3.960 -0.005 0.000 0.240 262 G HA3 0.049 4.006 3.960 -0.005 0.000 0.240 262 G C 0.014 175.022 174.900 0.180 0.000 1.222 262 G CA -0.094 45.100 45.100 0.156 0.000 0.871 262 G HN 0.330 nan 8.290 nan 0.000 0.525 263 L N 1.130 122.495 121.223 0.238 0.000 2.525 263 L HA 0.281 4.618 4.340 -0.005 0.000 0.278 263 L C 0.474 177.392 176.870 0.080 0.000 1.218 263 L CA 0.303 55.228 54.840 0.142 0.000 0.878 263 L CB 0.331 42.434 42.059 0.073 0.000 1.127 263 L HN 0.170 nan 8.230 nan 0.000 0.492 264 R N 4.896 125.417 120.500 0.036 0.000 2.778 264 R HA 0.376 4.713 4.340 -0.005 0.000 0.277 264 R C -1.858 174.434 176.300 -0.014 0.000 0.977 264 R CA -1.670 54.443 56.100 0.021 0.000 0.950 264 R CB 0.959 31.278 30.300 0.031 0.000 1.165 264 R HN 0.393 nan 8.270 nan 0.000 0.474 265 P HA -0.241 nan 4.420 nan 0.000 0.217 265 P C 0.632 177.920 177.300 -0.021 0.000 1.148 265 P CA 1.296 64.381 63.100 -0.026 0.000 0.828 265 P CB 0.075 31.769 31.700 -0.009 0.000 0.783 266 N N -0.429 118.267 118.700 -0.007 0.000 2.453 266 N HA -0.131 4.606 4.740 -0.005 0.000 0.183 266 N C 0.420 175.927 175.510 -0.005 0.000 1.041 266 N CA 0.856 53.905 53.050 -0.003 0.000 0.900 266 N CB -0.162 38.328 38.487 0.006 0.000 0.961 266 N HN 0.102 nan 8.380 nan 0.000 0.443 267 D N 0.255 120.650 120.400 -0.010 0.000 2.349 267 D HA 0.140 4.777 4.640 -0.005 0.000 0.214 267 D C 0.394 176.677 176.300 -0.027 0.000 1.063 267 D CA 0.077 54.071 54.000 -0.010 0.000 0.847 267 D CB 0.869 41.671 40.800 0.003 0.000 0.933 267 D HN 0.299 nan 8.370 nan 0.000 0.513 268 L N 1.277 122.476 121.223 -0.040 0.000 2.352 268 L HA 0.270 4.606 4.340 -0.005 0.000 0.269 268 L C 0.441 177.289 176.870 -0.037 0.000 1.034 268 L CA -1.053 53.757 54.840 -0.051 0.000 0.806 268 L CB 1.023 43.035 42.059 -0.078 0.000 1.244 268 L HN -0.136 nan 8.230 nan 0.000 0.447 269 N N -1.570 117.109 118.700 -0.036 0.000 2.530 269 N HA 0.184 4.920 4.740 -0.005 0.000 0.283 269 N C 0.585 176.078 175.510 -0.029 0.000 1.238 269 N CA -0.363 52.671 53.050 -0.027 0.000 0.971 269 N CB 0.579 39.052 38.487 -0.024 0.000 1.195 269 N HN 0.540 nan 8.380 nan 0.000 0.583 270 S N -1.581 114.105 115.700 -0.024 0.000 2.419 270 S HA -0.121 4.346 4.470 -0.005 0.000 0.233 270 S C 0.873 175.457 174.600 -0.026 0.000 1.016 270 S CA 0.800 58.986 58.200 -0.023 0.000 0.974 270 S CB -0.407 62.782 63.200 -0.018 0.000 0.786 270 S HN 0.589 nan 8.310 nan 0.000 0.492 271 E N 1.414 121.598 120.200 -0.026 0.000 2.479 271 E HA 0.121 4.468 4.350 -0.005 0.000 0.193 271 E C 1.039 177.619 176.600 -0.033 0.000 1.049 271 E CA 0.596 56.980 56.400 -0.027 0.000 0.870 271 E CB 0.337 30.024 29.700 -0.022 0.000 0.944 271 E HN 0.764 nan 8.360 nan 0.000 0.492 272 V N 0.216 120.105 119.914 -0.041 0.000 5.359 272 V HA -0.337 3.780 4.120 -0.005 0.000 0.278 272 V C 1.489 177.559 176.094 -0.040 0.000 0.622 272 V CA 1.014 63.280 62.300 -0.056 0.000 0.649 272 V CB -3.196 28.583 31.823 -0.073 0.000 0.408 272 V HN 0.262 nan 8.190 nan 0.000 0.918 273 S N -0.849 114.834 115.700 -0.028 0.000 2.387 273 S HA -0.332 4.135 4.470 -0.005 0.000 0.230 273 S C 1.583 176.182 174.600 -0.002 0.000 1.035 273 S CA 1.610 59.802 58.200 -0.014 0.000 1.014 273 S CB -0.286 62.904 63.200 -0.016 0.000 0.836 273 S HN 1.117 nan 8.310 nan 0.000 0.466 274 E N 1.156 121.348 120.200 -0.014 0.000 2.153 274 E HA -0.097 4.250 4.350 -0.005 0.000 0.194 274 E C 1.900 178.530 176.600 0.049 0.000 0.988 274 E CA 1.285 57.689 56.400 0.007 0.000 0.811 274 E CB -0.298 29.393 29.700 -0.015 0.000 0.746 274 E HN 0.708 nan 8.360 nan 0.000 0.466 275 I N 0.846 121.416 120.570 0.001 0.000 2.286 275 I HA -0.221 3.946 4.170 -0.005 0.000 0.245 275 I C 2.647 178.856 176.117 0.153 0.000 1.104 275 I CA 1.567 62.905 61.300 0.064 0.000 1.397 275 I CB -0.492 37.475 38.000 -0.054 0.000 1.072 275 I HN 0.315 nan 8.210 nan 0.000 0.417 276 T N -1.881 112.724 114.554 0.085 0.000 2.821 276 T HA -0.137 4.210 4.350 -0.005 0.000 0.267 276 T C 1.643 176.444 174.700 0.168 0.000 1.046 276 T CA 1.105 63.270 62.100 0.108 0.000 1.139 276 T CB -0.397 68.493 68.868 0.036 0.000 0.871 276 T HN 0.347 nan 8.240 nan 0.000 0.454 277 E N 1.133 121.397 120.200 0.107 0.000 2.072 277 E HA -0.122 4.225 4.350 -0.005 0.000 0.191 277 E C 2.130 178.793 176.600 0.105 0.000 0.985 277 E CA 1.226 57.668 56.400 0.070 0.000 0.801 277 E CB -0.142 29.567 29.700 0.015 0.000 0.750 277 E HN 0.435 nan 8.360 nan 0.000 0.452 278 D N 0.164 120.680 120.400 0.193 0.000 2.123 278 D HA -0.176 4.461 4.640 -0.005 0.000 0.196 278 D C 1.563 178.069 176.300 0.344 0.000 0.992 278 D CA 0.734 54.931 54.000 0.328 0.000 0.833 278 D CB -0.288 40.770 40.800 0.431 0.000 0.954 278 D HN 0.088 nan 8.370 nan 0.000 0.455 279 F N 1.428 121.473 119.950 0.159 0.000 2.202 279 F HA -0.156 4.367 4.527 -0.006 0.000 0.301 279 F C 1.905 177.761 175.800 0.093 0.000 1.082 279 F CA 1.364 59.432 58.000 0.113 0.000 1.313 279 F CB 0.176 39.216 39.000 0.067 0.000 1.024 279 F HN -0.127 nan 8.300 nan 0.000 0.495 280 K N -0.232 120.211 120.400 0.073 0.000 2.211 280 K HA -0.003 4.314 4.320 -0.005 0.000 0.201 280 K C 2.002 178.547 176.600 -0.092 0.000 1.052 280 K CA 1.323 57.587 56.287 -0.039 0.000 0.973 280 K CB -0.143 32.383 32.500 0.043 0.000 0.766 280 K HN 0.411 nan 8.250 nan 0.000 0.466 281 M N -0.719 118.809 119.600 -0.120 0.000 2.506 281 M HA 0.168 4.645 4.480 -0.005 0.000 0.260 281 M C -0.268 175.895 176.300 -0.229 0.000 1.104 281 M CA 1.027 56.163 55.300 -0.273 0.000 1.112 281 M CB 0.035 32.273 32.600 -0.603 0.000 1.401 281 M HN -0.235 nan 8.290 nan 0.000 0.473 282 F N 2.258 122.242 119.950 0.056 0.000 2.469 282 F HA 0.455 4.979 4.527 -0.005 0.000 0.332 282 F C -1.616 174.135 175.800 -0.082 0.000 1.103 282 F CA -2.286 55.746 58.000 0.053 0.000 0.979 282 F CB 0.928 39.950 39.000 0.036 0.000 1.137 282 F HN -0.105 nan 8.300 nan 0.000 0.463 283 P HA 0.015 nan 4.420 nan 0.000 0.245 283 P C -0.278 177.016 177.300 -0.010 0.000 1.212 283 P CA 0.706 63.810 63.100 0.007 0.000 0.774 283 P CB 0.350 32.058 31.700 0.014 0.000 0.999 284 V N -4.795 115.133 119.914 0.024 0.000 3.102 284 V HA 0.690 4.807 4.120 -0.005 0.000 0.312 284 V C -3.126 172.930 176.094 -0.064 0.000 1.135 284 V CA -3.294 58.998 62.300 -0.013 0.000 1.022 284 V CB 1.099 32.925 31.823 0.007 0.000 1.056 284 V HN -0.336 nan 8.190 nan 0.000 0.436 285 P HA 0.279 nan 4.420 nan 0.000 0.267 285 P C -0.771 176.270 177.300 -0.432 0.000 1.200 285 P CA 0.101 63.053 63.100 -0.247 0.000 0.772 285 P CB 0.625 32.150 31.700 -0.292 0.000 0.855 286 V N 4.049 123.642 119.914 -0.535 0.000 2.459 286 V HA 0.345 4.462 4.120 -0.005 0.000 0.295 286 V C -0.520 174.992 176.094 -0.970 0.000 1.029 286 V CA -0.375 61.543 62.300 -0.636 0.000 0.874 286 V CB 0.708 32.252 31.823 -0.464 0.000 0.985 286 V HN 0.400 nan 8.190 nan 0.000 0.438 287 Y N 3.192 123.143 120.300 -0.582 0.000 2.409 287 Y HA 0.630 5.177 4.550 -0.005 0.000 0.339 287 Y C -0.695 174.835 175.900 -0.616 0.000 1.033 287 Y CA -0.804 57.000 58.100 -0.493 0.000 1.094 287 Y CB 1.799 40.125 38.460 -0.224 0.000 1.210 287 Y HN 0.568 nan 8.280 nan 0.000 0.456 288 Y N 2.645 123.034 120.300 0.149 0.000 2.787 288 Y HA 0.335 4.883 4.550 -0.004 0.000 0.352 288 Y C -2.137 173.824 175.900 0.100 0.000 1.027 288 Y CA -2.833 55.326 58.100 0.098 0.000 1.219 288 Y CB 0.781 39.281 38.460 0.067 0.000 1.110 288 Y HN 0.457 nan 8.280 nan 0.000 0.614 289 P HA -0.203 nan 4.420 nan 0.000 0.216 289 P C 1.341 178.731 177.300 0.149 0.000 1.153 289 P CA 1.599 64.786 63.100 0.145 0.000 0.858 289 P CB 0.359 32.120 31.700 0.100 0.000 0.789 290 L N -2.066 119.243 121.223 0.144 0.000 2.456 290 L HA -0.057 4.280 4.340 -0.005 0.000 0.224 290 L C 2.065 178.998 176.870 0.106 0.000 1.148 290 L CA 0.938 55.844 54.840 0.111 0.000 0.825 290 L CB -0.473 41.640 42.059 0.091 0.000 0.937 290 L HN 0.026 nan 8.230 nan 0.000 0.450 291 I N -1.103 119.546 120.570 0.132 0.000 3.300 291 I HA 0.032 4.199 4.170 -0.005 0.000 0.279 291 I C 2.541 178.723 176.117 0.108 0.000 1.172 291 I CA 0.583 61.942 61.300 0.099 0.000 1.431 291 I CB -0.046 37.998 38.000 0.074 0.000 1.240 291 I HN 0.056 nan 8.210 nan 0.000 0.453 292 A N 1.183 124.089 122.820 0.144 0.000 1.970 292 A HA 0.169 4.486 4.320 -0.005 0.000 0.216 292 A C 1.235 178.881 177.584 0.103 0.000 1.170 292 A CA 0.489 52.601 52.037 0.125 0.000 0.645 292 A CB -0.380 18.712 19.000 0.154 0.000 0.816 292 A HN 0.213 nan 8.150 nan 0.000 0.447 293 L N 0.549 121.846 121.223 0.123 0.000 2.375 293 L HA 0.298 4.635 4.340 -0.005 0.000 0.271 293 L C -2.314 174.647 176.870 0.151 0.000 1.107 293 L CA -2.156 52.768 54.840 0.140 0.000 0.806 293 L CB 0.411 42.609 42.059 0.232 0.000 1.146 293 L HN 0.012 nan 8.230 nan 0.000 0.447 294 P HA -0.024 nan 4.420 nan 0.000 0.267 294 P C -0.131 177.265 177.300 0.159 0.000 1.201 294 P CA 0.012 63.194 63.100 0.136 0.000 0.775 294 P CB 0.641 32.415 31.700 0.123 0.000 0.854 295 E N 1.312 121.575 120.200 0.104 0.000 2.028 295 E HA -0.175 4.172 4.350 -0.005 0.000 0.191 295 E C 1.673 178.319 176.600 0.076 0.000 0.988 295 E CA 1.399 57.845 56.400 0.077 0.000 0.799 295 E CB -0.498 29.232 29.700 0.051 0.000 0.755 295 E HN 0.461 nan 8.360 nan 0.000 0.447 296 E N -0.076 120.176 120.200 0.086 0.000 2.110 296 E HA -0.195 4.151 4.350 -0.005 0.000 0.193 296 E C 2.025 178.690 176.600 0.109 0.000 0.988 296 E CA 0.868 57.315 56.400 0.079 0.000 0.804 296 E CB -0.423 29.323 29.700 0.077 0.000 0.745 296 E HN 0.386 nan 8.360 nan 0.000 0.458 297 Y N 1.351 121.673 120.300 0.037 0.000 2.133 297 Y HA -0.142 4.405 4.550 -0.005 0.000 0.287 297 Y C 2.178 178.115 175.900 0.061 0.000 1.134 297 Y CA 1.302 59.432 58.100 0.050 0.000 1.133 297 Y CB -0.477 38.015 38.460 0.052 0.000 0.987 297 Y HN -0.089 nan 8.280 nan 0.000 0.502 298 I N 0.330 120.823 120.570 -0.129 0.000 2.264 298 I HA -0.340 3.827 4.170 -0.005 0.000 0.248 298 I C 2.243 178.260 176.117 -0.166 0.000 1.111 298 I CA 1.363 62.535 61.300 -0.214 0.000 1.382 298 I CB -0.434 37.547 38.000 -0.032 0.000 1.060 298 I HN 0.174 nan 8.210 nan 0.000 0.418 299 K N 0.879 121.230 120.400 -0.081 0.000 2.057 299 K HA -0.137 4.180 4.320 -0.005 0.000 0.207 299 K C 2.311 178.870 176.600 -0.070 0.000 1.049 299 K CA 1.860 58.113 56.287 -0.056 0.000 0.931 299 K CB -0.801 31.687 32.500 -0.019 0.000 0.714 299 K HN 0.460 nan 8.250 nan 0.000 0.440 300 S N 0.975 116.629 115.700 -0.078 0.000 2.370 300 S HA -0.116 4.350 4.470 -0.005 0.000 0.226 300 S C 2.305 176.862 174.600 -0.073 0.000 1.033 300 S CA 1.452 59.615 58.200 -0.061 0.000 1.011 300 S CB -0.821 62.367 63.200 -0.020 0.000 0.852 300 S HN 0.001 nan 8.310 nan 0.000 0.457 301 V N 2.632 122.461 119.914 -0.142 0.000 2.295 301 V HA -0.180 3.937 4.120 -0.005 0.000 0.246 301 V C 2.724 178.807 176.094 -0.017 0.000 1.049 301 V CA 2.215 64.510 62.300 -0.008 0.000 1.024 301 V CB -0.797 30.944 31.823 -0.137 0.000 0.648 301 V HN 0.520 nan 8.190 nan 0.000 0.447 302 K N -0.026 120.315 120.400 -0.098 0.000 2.063 302 K HA -0.262 4.054 4.320 -0.005 0.000 0.208 302 K C 2.222 178.790 176.600 -0.054 0.000 1.048 302 K CA 1.906 58.135 56.287 -0.097 0.000 0.928 302 K CB -0.241 32.206 32.500 -0.087 0.000 0.713 302 K HN 0.588 nan 8.250 nan 0.000 0.442 303 E N 1.348 121.524 120.200 -0.041 0.000 2.051 303 E HA -0.246 4.101 4.350 -0.005 0.000 0.192 303 E C 2.224 178.813 176.600 -0.019 0.000 0.991 303 E CA 1.164 57.546 56.400 -0.030 0.000 0.799 303 E CB 0.045 29.726 29.700 -0.032 0.000 0.748 303 E HN 0.171 nan 8.360 nan 0.000 0.449 304 R N 0.149 120.641 120.500 -0.012 0.000 2.115 304 R HA -0.066 4.271 4.340 -0.005 0.000 0.230 304 R C 2.236 178.591 176.300 0.091 0.000 1.111 304 R CA 1.004 57.094 56.100 -0.016 0.000 0.976 304 R CB -0.091 30.106 30.300 -0.172 0.000 0.870 304 R HN 0.263 nan 8.270 nan 0.000 0.445 305 L N -0.278 121.010 121.223 0.109 0.000 2.554 305 L HA 0.178 4.515 4.340 -0.005 0.000 0.226 305 L C 0.948 177.822 176.870 0.008 0.000 1.137 305 L CA 0.535 55.410 54.840 0.057 0.000 0.863 305 L CB 0.186 42.153 42.059 -0.154 0.000 0.985 305 L HN 0.578 nan 8.230 nan 0.000 0.451 306 G N 0.749 109.549 108.800 -0.001 0.000 2.225 306 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.264 306 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.264 306 G C 0.050 174.934 174.900 -0.026 0.000 1.060 306 G CA 0.037 45.131 45.100 -0.009 0.000 0.833 306 G HN 0.226 nan 8.290 nan 0.000 0.498 307 L N 0.000 121.196 121.223 -0.045 0.000 2.949 307 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 307 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 307 L CB 0.000 42.007 42.059 -0.086 0.000 0.961 307 L HN 0.000 nan 8.230 nan 0.000 0.502