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 3ekm_1_E DATA FIRST_RESID 25 DATA SEQUENCE GVLHFVKYHG LGNDFILVDN RDSSEPKITQ EQAAKLCDRN FGVGADGVIF DATA SEQUENCE AMPGVNGTDY AMRIFNSDGS EPEMCGNGVR CFARFIAELE NLQGKHSFTI DATA SEQUENCE HTGAGLIVPE IQDDGQVKVD MGTPILKAQD VPTKLSGNKG EAVVEAELVV DATA SEQUENCE DGVSWNVTCV SMGNPHCITF GKKGGPNLKV DDLNLPEIGP KFEHHEMFPA DATA SEQUENCE RTNTEFVEVL SRSHLKMRVW ERGAGATLAC GTGACALVVA AVLEGRADRK DATA SEQUENCE CTVDLPGGPL EIEWKQEDNH IYMTGPAEAV FYGSALL 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.975 3.960 0.026 0.000 0.244 25 G C 0.000 174.908 174.900 0.014 0.000 0.946 25 G CA 0.000 45.116 45.100 0.026 0.000 0.502 26 V N 0.033 119.942 119.914 -0.009 0.000 2.851 26 V HA 0.694 4.829 4.120 0.026 0.000 0.307 26 V C -1.133 174.883 176.094 -0.130 0.000 1.129 26 V CA -0.717 61.542 62.300 -0.069 0.000 0.932 26 V CB 1.831 33.588 31.823 -0.110 0.000 1.024 26 V HN 0.999 nan 8.190 nan 0.000 0.426 27 L N 4.163 125.326 121.223 -0.099 0.000 2.333 27 L HA 0.664 5.019 4.340 0.026 0.000 0.280 27 L C -0.524 176.356 176.870 0.016 0.000 1.004 27 L CA 0.082 54.910 54.840 -0.020 0.000 0.820 27 L CB 1.321 43.432 42.059 0.085 0.000 1.247 27 L HN 0.659 nan 8.230 nan 0.000 0.416 28 H N 5.847 125.056 119.070 0.231 0.000 2.502 28 H HA 0.594 5.181 4.556 0.052 0.000 0.327 28 H C -0.796 174.678 175.328 0.244 0.000 1.099 28 H CA 0.104 56.253 56.048 0.169 0.000 1.323 28 H CB 1.114 30.919 29.762 0.073 0.000 1.450 28 H HN 0.656 nan 8.280 nan 0.000 0.502 29 F N -0.708 119.330 119.950 0.148 0.000 2.779 29 F HA 0.597 5.128 4.527 0.007 0.000 0.316 29 F C -1.851 173.962 175.800 0.022 0.000 1.164 29 F CA -1.113 56.909 58.000 0.037 0.000 0.924 29 F CB 0.654 39.624 39.000 -0.050 0.000 1.348 29 F HN 0.135 nan 8.300 nan 0.000 0.467 30 V N 1.491 121.406 119.914 0.001 0.000 2.638 30 V HA 0.519 4.655 4.120 0.026 0.000 0.306 30 V C -0.816 175.213 176.094 -0.108 0.000 1.052 30 V CA -0.843 61.384 62.300 -0.123 0.000 0.885 30 V CB 1.715 33.533 31.823 -0.008 0.000 0.999 30 V HN 0.789 nan 8.190 nan 0.000 0.424 31 K N 3.219 123.372 120.400 -0.412 0.000 2.201 31 K HA 0.605 4.940 4.320 0.026 0.000 0.278 31 K C -1.603 174.771 176.600 -0.377 0.000 1.027 31 K CA 0.017 56.040 56.287 -0.439 0.000 0.909 31 K CB 0.585 32.396 32.500 -1.148 0.000 1.062 31 K HN 0.536 nan 8.250 nan 0.000 0.465 32 Y N 1.537 121.765 120.300 -0.119 0.000 2.634 32 Y HA 0.429 4.993 4.550 0.024 0.000 0.340 32 Y C -0.559 175.399 175.900 0.098 0.000 1.058 32 Y CA -0.549 57.527 58.100 -0.040 0.000 1.081 32 Y CB 1.907 40.326 38.460 -0.069 0.000 1.295 32 Y HN 0.810 nan 8.280 nan 0.000 0.487 33 H N -1.668 117.548 119.070 0.243 0.000 3.038 33 H HA 0.676 5.247 4.556 0.025 0.000 0.362 33 H C -1.227 174.216 175.328 0.192 0.000 1.167 33 H CA -1.352 54.800 56.048 0.175 0.000 1.197 33 H CB 1.440 31.238 29.762 0.062 0.000 1.840 33 H HN 0.813 nan 8.280 nan 0.000 0.540 34 G N 2.985 111.958 108.800 0.289 0.000 2.671 34 G HA2 0.500 4.476 3.960 0.026 0.000 0.318 34 G HA3 0.500 4.476 3.960 0.026 0.000 0.318 34 G C -0.044 175.013 174.900 0.262 0.000 1.250 34 G CA -0.889 44.329 45.100 0.196 0.000 1.028 34 G HN 0.955 nan 8.290 nan 0.000 0.501 35 L N 0.916 122.320 121.223 0.302 0.000 3.865 35 L HA -0.298 4.058 4.340 0.026 0.000 0.408 35 L C 1.758 178.735 176.870 0.177 0.000 1.209 35 L CA 0.818 55.794 54.840 0.227 0.000 0.940 35 L CB -1.157 40.983 42.059 0.134 0.000 1.971 35 L HN 1.337 nan 8.230 nan 0.000 0.899 36 G N -0.693 108.249 108.800 0.236 0.000 2.234 36 G HA2 -0.334 3.642 3.960 0.026 0.000 0.235 36 G HA3 -0.334 3.642 3.960 0.026 0.000 0.235 36 G C 0.141 175.022 174.900 -0.033 0.000 0.997 36 G CA 0.306 45.383 45.100 -0.038 0.000 0.623 36 G HN 0.573 nan 8.290 nan 0.000 0.514 37 N N 2.115 120.839 118.700 0.040 0.000 2.448 37 N HA 0.340 5.096 4.740 0.026 0.000 0.250 37 N C -0.554 174.811 175.510 -0.241 0.000 1.136 37 N CA 0.092 53.077 53.050 -0.109 0.000 0.953 37 N CB 0.209 38.747 38.487 0.085 0.000 1.251 37 N HN 0.497 nan 8.380 nan 0.000 0.502 38 D N 2.764 122.914 120.400 -0.416 0.000 2.175 38 D HA 0.262 4.918 4.640 0.026 0.000 0.248 38 D C -0.551 175.328 176.300 -0.702 0.000 1.047 38 D CA -0.088 53.733 54.000 -0.299 0.000 0.883 38 D CB 0.929 41.662 40.800 -0.113 0.000 1.180 38 D HN 0.198 nan 8.370 nan 0.000 0.438 39 F N -0.626 119.326 119.950 0.004 0.000 2.629 39 F HA 0.455 4.996 4.527 0.023 0.000 0.316 39 F C 0.025 175.760 175.800 -0.108 0.000 1.081 39 F CA -1.215 56.747 58.000 -0.063 0.000 0.954 39 F CB 1.740 40.694 39.000 -0.077 0.000 1.337 39 F HN 0.115 nan 8.300 nan 0.000 0.474 40 I N 3.151 123.735 120.570 0.024 0.000 2.307 40 I HA 0.294 4.479 4.170 0.026 0.000 0.289 40 I C -1.195 174.810 176.117 -0.187 0.000 1.021 40 I CA -0.508 60.714 61.300 -0.130 0.000 1.224 40 I CB 0.969 38.769 38.000 -0.333 0.000 1.376 40 I HN 0.228 nan 8.210 nan 0.000 0.470 41 L N 7.910 129.002 121.223 -0.218 0.000 2.295 41 L HA 0.540 4.896 4.340 0.026 0.000 0.285 41 L C -0.180 176.449 176.870 -0.401 0.000 1.035 41 L CA -0.409 54.129 54.840 -0.503 0.000 0.806 41 L CB 1.741 43.186 42.059 -1.023 0.000 1.214 41 L HN 0.370 nan 8.230 nan 0.000 0.426 42 V N 1.155 120.912 119.914 -0.260 0.000 2.656 42 V HA 0.535 4.671 4.120 0.026 0.000 0.307 42 V C -0.853 175.381 176.094 0.233 0.000 1.051 42 V CA -0.708 61.612 62.300 0.033 0.000 0.893 42 V CB 1.993 33.808 31.823 -0.013 0.000 0.999 42 V HN 0.733 nan 8.190 nan 0.000 0.426 43 D N 4.447 125.031 120.400 0.307 0.000 2.344 43 D HA 0.186 4.841 4.640 0.026 0.000 0.253 43 D C 0.071 176.451 176.300 0.132 0.000 1.255 43 D CA 0.477 54.567 54.000 0.150 0.000 0.894 43 D CB 0.419 41.234 40.800 0.026 0.000 1.067 43 D HN 0.733 nan 8.370 nan 0.000 0.492 44 N N 3.571 122.353 118.700 0.136 0.000 2.416 44 N HA 0.097 4.853 4.740 0.026 0.000 0.267 44 N C 0.718 176.289 175.510 0.102 0.000 1.294 44 N CA -0.128 53.012 53.050 0.151 0.000 0.891 44 N CB 0.255 38.886 38.487 0.239 0.000 1.238 44 N HN 0.359 nan 8.380 nan 0.000 0.508 45 R N 0.093 120.634 120.500 0.069 0.000 2.280 45 R HA -0.024 4.332 4.340 0.026 0.000 0.207 45 R C 0.907 177.242 176.300 0.059 0.000 1.043 45 R CA 1.002 57.150 56.100 0.079 0.000 1.006 45 R CB 0.164 30.503 30.300 0.065 0.000 0.885 45 R HN 0.321 nan 8.270 nan 0.000 0.467 46 D N -0.905 119.523 120.400 0.048 0.000 2.349 46 D HA -0.011 4.645 4.640 0.026 0.000 0.215 46 D C 0.451 176.772 176.300 0.034 0.000 1.016 46 D CA 0.271 54.292 54.000 0.035 0.000 0.870 46 D CB 0.399 41.220 40.800 0.034 0.000 0.917 46 D HN -0.054 nan 8.370 nan 0.000 0.524 47 S N -0.744 114.979 115.700 0.039 0.000 2.607 47 S HA 0.344 4.830 4.470 0.026 0.000 0.273 47 S C 0.188 174.800 174.600 0.020 0.000 1.148 47 S CA -0.184 58.031 58.200 0.025 0.000 0.833 47 S CB 1.670 64.884 63.200 0.023 0.000 1.130 47 S HN 0.061 nan 8.310 nan 0.000 0.470 48 S N 0.825 116.529 115.700 0.007 0.000 2.556 48 S HA 0.283 4.769 4.470 0.026 0.000 0.216 48 S C 0.281 174.865 174.600 -0.025 0.000 0.970 48 S CA -0.146 58.054 58.200 0.001 0.000 0.912 48 S CB -0.189 63.011 63.200 0.001 0.000 0.790 48 S HN 0.681 nan 8.310 nan 0.000 0.504 49 E N 2.099 122.279 120.200 -0.035 0.000 2.158 49 E HA 0.449 4.815 4.350 0.026 0.000 0.271 49 E C -2.981 173.547 176.600 -0.121 0.000 0.911 49 E CA -2.895 53.467 56.400 -0.063 0.000 0.767 49 E CB 1.267 30.951 29.700 -0.027 0.000 1.120 49 E HN 0.062 nan 8.360 nan 0.000 0.405 50 P HA -0.051 nan 4.420 nan 0.000 0.264 50 P C -0.193 177.006 177.300 -0.169 0.000 1.183 50 P CA 0.279 63.054 63.100 -0.541 0.000 0.763 50 P CB 0.587 31.717 31.700 -0.949 0.000 0.807 51 K N 2.514 122.921 120.400 0.011 0.000 2.209 51 K HA -0.075 4.260 4.320 0.026 0.000 0.204 51 K C 1.162 177.860 176.600 0.164 0.000 1.048 51 K CA 1.098 57.466 56.287 0.135 0.000 0.940 51 K CB -0.375 32.254 32.500 0.215 0.000 0.729 51 K HN 0.549 nan 8.250 nan 0.000 0.451 52 I N -2.629 118.093 120.570 0.253 0.000 3.002 52 I HA 0.297 4.482 4.170 0.026 0.000 0.310 52 I C 0.123 176.414 176.117 0.289 0.000 1.087 52 I CA -1.208 60.246 61.300 0.256 0.000 1.017 52 I CB 1.929 40.108 38.000 0.299 0.000 1.226 52 I HN -0.178 nan 8.210 nan 0.000 0.443 53 T N -0.357 114.315 114.554 0.196 0.000 2.847 53 T HA 0.298 4.663 4.350 0.026 0.000 0.279 53 T C 0.673 175.409 174.700 0.060 0.000 0.984 53 T CA -0.306 61.861 62.100 0.112 0.000 0.988 53 T CB 1.396 70.279 68.868 0.026 0.000 1.040 53 T HN 0.791 nan 8.240 nan 0.000 0.528 54 Q N -0.061 119.570 119.800 -0.282 0.000 2.119 54 Q HA -0.114 4.241 4.340 0.026 0.000 0.201 54 Q C 2.156 178.038 176.000 -0.197 0.000 0.972 54 Q CA 1.522 56.974 55.803 -0.585 0.000 0.847 54 Q CB -0.147 28.138 28.738 -0.754 0.000 0.903 54 Q HN 0.738 nan 8.270 nan 0.000 0.433 55 E N 0.908 121.040 120.200 -0.114 0.000 2.077 55 E HA -0.184 4.182 4.350 0.026 0.000 0.193 55 E C 1.879 178.474 176.600 -0.008 0.000 0.989 55 E CA 1.126 57.493 56.400 -0.054 0.000 0.800 55 E CB -0.041 29.634 29.700 -0.043 0.000 0.746 55 E HN 0.340 nan 8.360 nan 0.000 0.452 56 Q N -0.105 119.710 119.800 0.025 0.000 2.119 56 Q HA -0.067 4.289 4.340 0.026 0.000 0.201 56 Q C 2.202 178.245 176.000 0.072 0.000 0.972 56 Q CA 1.268 57.103 55.803 0.053 0.000 0.847 56 Q CB -0.188 28.599 28.738 0.083 0.000 0.903 56 Q HN 0.308 nan 8.270 nan 0.000 0.433 57 A N 1.248 124.145 122.820 0.129 0.000 1.902 57 A HA -0.135 4.200 4.320 0.026 0.000 0.217 57 A C 2.329 179.959 177.584 0.076 0.000 1.181 57 A CA 1.574 53.709 52.037 0.163 0.000 0.623 57 A CB -0.825 18.410 19.000 0.392 0.000 0.818 57 A HN 0.396 nan 8.150 nan 0.000 0.443 58 A N -0.131 122.715 122.820 0.043 0.000 1.908 58 A HA -0.205 4.131 4.320 0.026 0.000 0.218 58 A C 2.130 179.723 177.584 0.016 0.000 1.181 58 A CA 1.938 53.986 52.037 0.018 0.000 0.627 58 A CB -0.453 18.544 19.000 -0.005 0.000 0.818 58 A HN 0.560 nan 8.150 nan 0.000 0.445 59 K N -0.543 119.866 120.400 0.015 0.000 2.057 59 K HA 0.020 4.356 4.320 0.026 0.000 0.206 59 K C 1.848 178.461 176.600 0.023 0.000 1.050 59 K CA 1.242 57.540 56.287 0.019 0.000 0.935 59 K CB -0.356 32.151 32.500 0.012 0.000 0.715 59 K HN 0.455 nan 8.250 nan 0.000 0.439 60 L N 0.499 121.725 121.223 0.004 0.000 2.131 60 L HA -0.213 4.142 4.340 0.026 0.000 0.210 60 L C 2.301 179.144 176.870 -0.046 0.000 1.092 60 L CA 0.728 55.546 54.840 -0.037 0.000 0.759 60 L CB -0.348 41.657 42.059 -0.089 0.000 0.903 60 L HN 0.298 nan 8.230 nan 0.000 0.435 61 C N -0.855 118.429 119.300 -0.025 0.000 2.500 61 C HA -0.050 4.426 4.460 0.026 0.000 0.273 61 C C 1.273 176.258 174.990 -0.008 0.000 1.428 61 C CA -0.797 58.202 59.018 -0.031 0.000 1.766 61 C CB -1.020 26.707 27.740 -0.022 0.000 1.817 61 C HN 0.393 nan 8.230 nan 0.000 0.543 62 D N 0.852 121.268 120.400 0.028 0.000 2.487 62 D HA -0.021 4.634 4.640 0.026 0.000 0.243 62 D C 0.943 177.267 176.300 0.040 0.000 1.154 62 D CA 0.270 54.311 54.000 0.068 0.000 0.876 62 D CB 0.537 41.433 40.800 0.160 0.000 1.161 62 D HN 0.412 nan 8.370 nan 0.000 0.478 63 R N 2.806 123.313 120.500 0.012 0.000 2.236 63 R HA -0.009 4.346 4.340 0.026 0.000 0.208 63 R C 1.308 177.565 176.300 -0.071 0.000 1.036 63 R CA 0.579 56.663 56.100 -0.027 0.000 1.001 63 R CB 0.273 30.550 30.300 -0.038 0.000 0.896 63 R HN 0.479 nan 8.270 nan 0.000 0.464 64 N N -0.580 118.049 118.700 -0.119 0.000 2.482 64 N HA 0.038 4.794 4.740 0.026 0.000 0.179 64 N C 0.964 176.228 175.510 -0.411 0.000 1.039 64 N CA 0.821 53.674 53.050 -0.329 0.000 0.884 64 N CB 0.241 38.404 38.487 -0.540 0.000 1.113 64 N HN 0.109 nan 8.380 nan 0.000 0.440 65 F N 0.754 120.697 119.950 -0.012 0.000 2.749 65 F HA 0.356 4.895 4.527 0.021 0.000 0.300 65 F C 1.667 177.462 175.800 -0.009 0.000 1.103 65 F CA -0.278 57.717 58.000 -0.009 0.000 1.342 65 F CB 0.471 39.467 39.000 -0.008 0.000 1.098 65 F HN -0.073 nan 8.300 nan 0.000 0.586 66 G N -0.584 108.286 108.800 0.117 0.000 3.257 66 G HA2 0.374 4.349 3.960 0.026 0.000 0.205 66 G HA3 0.374 4.349 3.960 0.026 0.000 0.205 66 G C 0.489 175.405 174.900 0.027 0.000 1.234 66 G CA -0.172 44.967 45.100 0.065 0.000 0.918 66 G HN -0.214 nan 8.290 nan 0.000 0.602 67 V N 0.538 120.453 119.914 0.001 0.000 2.407 67 V HA 0.335 4.471 4.120 0.026 0.000 0.245 67 V C 1.493 177.613 176.094 0.044 0.000 1.041 67 V CA 1.718 64.035 62.300 0.030 0.000 1.040 67 V CB -0.925 30.834 31.823 -0.107 0.000 0.671 67 V HN 1.937 nan 8.190 nan 0.000 0.455 68 G N -0.221 108.575 108.800 -0.007 0.000 3.436 68 G HA2 0.457 4.432 3.960 0.026 0.000 0.685 68 G HA3 0.457 4.432 3.960 0.026 0.000 0.685 68 G C -0.567 174.312 174.900 -0.036 0.000 1.039 68 G CA -0.216 44.876 45.100 -0.013 0.000 0.879 68 G HN 1.417 nan 8.290 nan 0.000 0.478 69 A N 1.853 124.624 122.820 -0.081 0.000 2.544 69 A HA 0.775 5.111 4.320 0.026 0.000 0.291 69 A C 0.256 177.731 177.584 -0.182 0.000 1.055 69 A CA 0.353 52.302 52.037 -0.146 0.000 0.651 69 A CB 0.517 19.433 19.000 -0.141 0.000 1.296 69 A HN 0.488 nan 8.150 nan 0.000 0.431 70 D N -0.128 120.074 120.400 -0.329 0.000 2.348 70 D HA 0.393 5.049 4.640 0.026 0.000 0.211 70 D C 0.775 176.985 176.300 -0.150 0.000 0.998 70 D CA 1.944 55.761 54.000 -0.305 0.000 0.873 70 D CB 0.839 41.350 40.800 -0.482 0.000 0.925 70 D HN 1.139 nan 8.370 nan 0.000 0.524 71 G N -0.919 107.837 108.800 -0.074 0.000 2.328 71 G HA2 0.364 4.340 3.960 0.026 0.000 0.295 71 G HA3 0.364 4.340 3.960 0.026 0.000 0.295 71 G C -1.822 173.178 174.900 0.166 0.000 1.413 71 G CA -0.642 44.555 45.100 0.162 0.000 0.817 71 G HN -0.084 nan 8.290 nan 0.000 0.546 72 V N 0.642 120.604 119.914 0.080 0.000 2.495 72 V HA 0.634 4.770 4.120 0.026 0.000 0.298 72 V C -0.159 175.734 176.094 -0.334 0.000 1.031 72 V CA -0.571 61.619 62.300 -0.184 0.000 0.871 72 V CB 1.465 33.119 31.823 -0.282 0.000 0.988 72 V HN 0.621 nan 8.190 nan 0.000 0.432 73 I N 4.693 125.003 120.570 -0.433 0.000 2.406 73 I HA 0.506 4.691 4.170 0.026 0.000 0.290 73 I C -1.141 174.715 176.117 -0.436 0.000 0.999 73 I CA -0.279 60.818 61.300 -0.340 0.000 1.124 73 I CB 1.724 39.578 38.000 -0.243 0.000 1.289 73 I HN 0.425 nan 8.210 nan 0.000 0.441 74 F N 4.424 124.325 119.950 -0.082 0.000 2.436 74 F HA 0.598 5.136 4.527 0.019 0.000 0.340 74 F C 0.593 176.450 175.800 0.095 0.000 1.113 74 F CA -0.778 57.202 58.000 -0.034 0.000 1.022 74 F CB 1.555 40.498 39.000 -0.095 0.000 1.128 74 F HN 0.402 nan 8.300 nan 0.000 0.466 75 A N 6.229 129.161 122.820 0.188 0.000 2.279 75 A HA 0.683 5.018 4.320 0.026 0.000 0.306 75 A C -0.145 177.554 177.584 0.192 0.000 1.300 75 A CA -0.552 51.529 52.037 0.073 0.000 0.925 75 A CB -0.111 18.646 19.000 -0.405 0.000 1.152 75 A HN 0.712 nan 8.150 nan 0.000 0.544 76 M N 3.386 123.165 119.600 0.299 0.000 2.762 76 M HA 0.462 4.957 4.480 0.026 0.000 0.306 76 M C -2.524 173.929 176.300 0.254 0.000 1.223 76 M CA -2.340 53.090 55.300 0.216 0.000 0.896 76 M CB 1.153 33.850 32.600 0.161 0.000 1.684 76 M HN 0.330 nan 8.290 nan 0.000 0.491 77 P HA 0.108 nan 4.420 nan 0.000 0.271 77 P C 0.054 177.404 177.300 0.083 0.000 1.218 77 P CA -0.007 63.161 63.100 0.114 0.000 0.780 77 P CB 0.156 31.888 31.700 0.052 0.000 0.901 78 G N 1.123 109.926 108.800 0.005 0.000 2.647 78 G HA2 0.322 4.297 3.960 0.026 0.000 0.234 78 G HA3 0.322 4.297 3.960 0.026 0.000 0.234 78 G C -0.666 174.209 174.900 -0.041 0.000 1.252 78 G CA -0.181 44.906 45.100 -0.022 0.000 0.846 78 G HN 0.403 nan 8.290 nan 0.000 0.589 79 V N 2.123 121.989 119.914 -0.079 0.000 2.686 79 V HA 0.313 4.448 4.120 0.026 0.000 0.306 79 V C -0.120 175.861 176.094 -0.187 0.000 1.065 79 V CA -0.951 61.231 62.300 -0.197 0.000 0.894 79 V CB 1.734 33.271 31.823 -0.476 0.000 1.004 79 V HN 0.924 nan 8.190 nan 0.000 0.424 80 N N 3.677 122.291 118.700 -0.144 0.000 2.727 80 N HA -0.223 4.532 4.740 0.026 0.000 0.249 80 N C 1.111 176.587 175.510 -0.056 0.000 1.048 80 N CA 1.598 54.592 53.050 -0.094 0.000 0.714 80 N CB -1.018 37.409 38.487 -0.101 0.000 0.959 80 N HN 1.625 nan 8.380 nan 0.000 0.544 81 G N -2.307 106.462 108.800 -0.052 0.000 2.195 81 G HA2 -0.337 3.639 3.960 0.026 0.000 0.246 81 G HA3 -0.337 3.639 3.960 0.026 0.000 0.246 81 G C 0.328 175.212 174.900 -0.027 0.000 0.984 81 G CA 0.985 46.064 45.100 -0.035 0.000 0.633 81 G HN 1.103 nan 8.290 nan 0.000 0.525 82 T N -1.176 113.367 114.554 -0.018 0.000 2.860 82 T HA 0.471 4.837 4.350 0.026 0.000 0.299 82 T C 1.064 175.734 174.700 -0.050 0.000 1.045 82 T CA 0.487 62.593 62.100 0.010 0.000 1.071 82 T CB 1.272 70.181 68.868 0.069 0.000 0.985 82 T HN 0.006 nan 8.240 nan 0.000 0.537 83 D N 0.482 120.850 120.400 -0.053 0.000 2.117 83 D HA 0.040 4.695 4.640 0.026 0.000 0.198 83 D C 0.092 176.004 176.300 -0.647 0.000 0.982 83 D CA 1.739 55.558 54.000 -0.302 0.000 0.828 83 D CB -0.053 40.687 40.800 -0.101 0.000 0.967 83 D HN 0.688 nan 8.370 nan 0.000 0.464 84 Y N -1.380 118.978 120.300 0.098 0.000 2.728 84 Y HA 0.562 5.128 4.550 0.026 0.000 0.330 84 Y C -0.554 175.405 175.900 0.099 0.000 1.234 84 Y CA -1.391 56.780 58.100 0.117 0.000 1.070 84 Y CB 1.502 40.098 38.460 0.227 0.000 1.300 84 Y HN -0.200 nan 8.280 nan 0.000 0.467 85 A N 1.514 124.528 122.820 0.325 0.000 2.454 85 A HA 0.858 5.193 4.320 0.026 0.000 0.302 85 A C -1.477 176.209 177.584 0.169 0.000 1.079 85 A CA -0.769 51.392 52.037 0.207 0.000 0.731 85 A CB 1.944 21.078 19.000 0.222 0.000 1.299 85 A HN 0.741 nan 8.150 nan 0.000 0.413 86 M N 1.700 121.304 119.600 0.007 0.000 2.393 86 M HA 0.629 5.124 4.480 0.026 0.000 0.299 86 M C -1.312 174.997 176.300 0.015 0.000 1.103 86 M CA -0.347 54.960 55.300 0.013 0.000 0.910 86 M CB 1.748 34.144 32.600 -0.340 0.000 1.659 86 M HN 0.820 nan 8.290 nan 0.000 0.445 87 R N 3.947 124.500 120.500 0.088 0.000 2.744 87 R HA 0.765 5.121 4.340 0.026 0.000 0.279 87 R C -1.450 174.894 176.300 0.074 0.000 0.977 87 R CA -0.787 55.333 56.100 0.032 0.000 0.906 87 R CB 3.052 33.318 30.300 -0.057 0.000 1.197 87 R HN 0.864 nan 8.270 nan 0.000 0.463 88 I N 1.383 121.967 120.570 0.022 0.000 2.802 88 I HA 0.499 4.685 4.170 0.026 0.000 0.298 88 I C -1.628 174.613 176.117 0.207 0.000 1.176 88 I CA -0.765 60.556 61.300 0.035 0.000 1.025 88 I CB 2.101 40.103 38.000 0.003 0.000 1.243 88 I HN 0.575 nan 8.210 nan 0.000 0.424 89 F N 5.197 125.261 119.950 0.191 0.000 2.467 89 F HA 0.447 4.986 4.527 0.021 0.000 0.336 89 F C 0.524 176.381 175.800 0.095 0.000 1.123 89 F CA -1.136 56.951 58.000 0.146 0.000 0.964 89 F CB 1.629 40.746 39.000 0.195 0.000 1.136 89 F HN 0.499 nan 8.300 nan 0.000 0.447 90 N N 0.628 119.478 118.700 0.250 0.000 2.326 90 N HA -0.036 4.719 4.740 0.026 0.000 0.239 90 N C 1.065 176.634 175.510 0.099 0.000 1.301 90 N CA 0.283 53.413 53.050 0.133 0.000 0.909 90 N CB 0.916 39.439 38.487 0.060 0.000 1.156 90 N HN 0.615 nan 8.380 nan 0.000 0.462 91 S N -0.811 114.910 115.700 0.034 0.000 2.547 91 S HA -0.128 4.357 4.470 0.026 0.000 0.235 91 S C 0.807 175.411 174.600 0.007 0.000 0.980 91 S CA 0.782 58.987 58.200 0.008 0.000 0.941 91 S CB -0.144 63.033 63.200 -0.039 0.000 0.763 91 S HN 0.704 nan 8.310 nan 0.000 0.532 92 D N -0.105 120.299 120.400 0.007 0.000 2.369 92 D HA 0.241 4.897 4.640 0.026 0.000 0.211 92 D C 1.416 177.711 176.300 -0.009 0.000 1.077 92 D CA 0.633 54.635 54.000 0.003 0.000 0.842 92 D CB -0.228 40.577 40.800 0.009 0.000 0.947 92 D HN 0.504 nan 8.370 nan 0.000 0.509 93 G N 0.719 109.515 108.800 -0.006 0.000 2.258 93 G HA2 -0.300 3.676 3.960 0.026 0.000 0.233 93 G HA3 -0.300 3.676 3.960 0.026 0.000 0.233 93 G C 0.503 175.323 174.900 -0.132 0.000 1.006 93 G CA 0.366 45.418 45.100 -0.080 0.000 0.620 93 G HN 0.804 nan 8.290 nan 0.000 0.511 94 S N 0.049 115.722 115.700 -0.045 0.000 2.580 94 S HA 0.468 4.954 4.470 0.026 0.000 0.266 94 S C 0.054 174.684 174.600 0.050 0.000 1.354 94 S CA 0.610 58.794 58.200 -0.027 0.000 1.008 94 S CB 1.854 65.055 63.200 0.000 0.000 0.898 94 S HN 0.880 nan 8.310 nan 0.000 0.555 95 E N 1.921 122.169 120.200 0.079 0.000 2.141 95 E HA 0.426 4.792 4.350 0.026 0.000 0.259 95 E C -2.459 174.212 176.600 0.118 0.000 0.883 95 E CA -2.237 54.291 56.400 0.214 0.000 0.744 95 E CB 1.006 30.886 29.700 0.301 0.000 1.150 95 E HN 0.585 nan 8.360 nan 0.000 0.420 96 P HA 0.102 nan 4.420 nan 0.000 0.276 96 P C -0.123 177.189 177.300 0.020 0.000 1.261 96 P CA -0.230 62.889 63.100 0.031 0.000 0.800 96 P CB 1.003 32.714 31.700 0.019 0.000 1.066 97 E N -0.064 120.127 120.200 -0.015 0.000 2.474 97 E HA 0.161 4.527 4.350 0.026 0.000 0.194 97 E C 0.634 177.196 176.600 -0.063 0.000 1.041 97 E CA 0.416 56.795 56.400 -0.036 0.000 0.874 97 E CB 0.087 29.761 29.700 -0.043 0.000 0.914 97 E HN 0.313 nan 8.360 nan 0.000 0.498 98 M N 0.027 119.595 119.600 -0.054 0.000 2.895 98 M HA 0.283 4.779 4.480 0.026 0.000 0.271 98 M C -2.070 174.192 176.300 -0.064 0.000 1.174 98 M CA -0.822 54.431 55.300 -0.078 0.000 0.816 98 M CB 2.277 34.829 32.600 -0.080 0.000 1.647 98 M HN 0.070 nan 8.290 nan 0.000 0.506 99 C N 0.806 120.046 119.300 -0.100 0.000 2.833 99 C HA 0.633 5.108 4.460 0.026 0.000 0.383 99 C C 1.224 176.140 174.990 -0.123 0.000 1.058 99 C CA 0.219 59.176 59.018 -0.102 0.000 1.259 99 C CB 0.417 28.044 27.740 -0.188 0.000 1.726 99 C HN 1.085 nan 8.230 nan 0.000 0.484 100 G N 3.680 112.442 108.800 -0.063 0.000 2.414 100 G HA2 -0.135 3.840 3.960 0.026 0.000 0.215 100 G HA3 -0.135 3.840 3.960 0.026 0.000 0.215 100 G C 1.321 176.194 174.900 -0.045 0.000 1.188 100 G CA 0.994 46.061 45.100 -0.055 0.000 0.783 100 G HN 0.777 nan 8.290 nan 0.000 0.537 101 N N 1.249 119.952 118.700 0.005 0.000 2.166 101 N HA -0.088 4.667 4.740 0.026 0.000 0.186 101 N C 2.327 177.795 175.510 -0.071 0.000 1.019 101 N CA 1.269 54.355 53.050 0.061 0.000 0.856 101 N CB -0.615 38.014 38.487 0.236 0.000 0.993 101 N HN 0.333 nan 8.380 nan 0.000 0.426 102 G N 0.647 109.235 108.800 -0.354 0.000 2.408 102 G HA2 -0.164 3.812 3.960 0.026 0.000 0.217 102 G HA3 -0.164 3.812 3.960 0.026 0.000 0.217 102 G C 1.607 176.320 174.900 -0.312 0.000 1.150 102 G CA 0.409 45.088 45.100 -0.702 0.000 0.776 102 G HN 0.250 nan 8.290 nan 0.000 0.542 103 V N 0.460 120.250 119.914 -0.206 0.000 2.626 103 V HA -0.024 4.112 4.120 0.026 0.000 0.252 103 V C 2.842 178.920 176.094 -0.027 0.000 1.067 103 V CA 1.546 63.765 62.300 -0.135 0.000 1.081 103 V CB -0.349 31.371 31.823 -0.171 0.000 0.686 103 V HN 0.346 nan 8.190 nan 0.000 0.468 104 R N -1.209 119.271 120.500 -0.032 0.000 2.090 104 R HA -0.121 4.235 4.340 0.026 0.000 0.228 104 R C 2.277 178.567 176.300 -0.017 0.000 1.110 104 R CA 1.672 57.780 56.100 0.013 0.000 0.973 104 R CB -0.691 29.623 30.300 0.023 0.000 0.869 104 R HN 0.514 nan 8.270 nan 0.000 0.440 105 C N 0.062 119.306 119.300 -0.092 0.000 2.440 105 C HA -0.060 4.416 4.460 0.026 0.000 0.278 105 C C 2.347 177.114 174.990 -0.371 0.000 1.295 105 C CA 0.025 58.880 59.018 -0.272 0.000 1.738 105 C CB -1.016 26.576 27.740 -0.246 0.000 1.987 105 C HN 0.412 nan 8.230 nan 0.000 0.492 106 F N 2.479 122.229 119.950 -0.334 0.000 2.126 106 F HA -0.101 4.442 4.527 0.028 0.000 0.299 106 F C 2.341 178.005 175.800 -0.226 0.000 1.096 106 F CA 1.447 59.291 58.000 -0.261 0.000 1.255 106 F CB -0.506 38.364 39.000 -0.216 0.000 0.997 106 F HN 0.165 nan 8.300 nan 0.000 0.479 107 A N 0.621 123.553 122.820 0.187 0.000 1.877 107 A HA -0.185 4.151 4.320 0.026 0.000 0.216 107 A C 2.365 180.012 177.584 0.106 0.000 1.186 107 A CA 1.724 53.902 52.037 0.235 0.000 0.620 107 A CB -0.673 18.526 19.000 0.332 0.000 0.822 107 A HN 0.441 nan 8.150 nan 0.000 0.443 108 R N -1.900 118.606 120.500 0.010 0.000 2.092 108 R HA -0.037 4.318 4.340 0.026 0.000 0.231 108 R C 2.082 178.369 176.300 -0.022 0.000 1.119 108 R CA 1.300 57.413 56.100 0.022 0.000 0.970 108 R CB -0.520 29.810 30.300 0.051 0.000 0.864 108 R HN 0.663 nan 8.270 nan 0.000 0.440 109 F N 1.581 121.255 119.950 -0.459 0.000 2.046 109 F HA -0.288 4.252 4.527 0.022 0.000 0.297 109 F C 2.164 177.732 175.800 -0.388 0.000 1.123 109 F CA 1.077 58.801 58.000 -0.459 0.000 1.199 109 F CB 0.044 38.630 39.000 -0.692 0.000 0.972 109 F HN -0.132 nan 8.300 nan 0.000 0.474 110 I N 1.105 121.329 120.570 -0.577 0.000 2.163 110 I HA -0.318 3.867 4.170 0.026 0.000 0.243 110 I C 2.849 178.720 176.117 -0.410 0.000 1.085 110 I CA 1.592 62.438 61.300 -0.757 0.000 1.347 110 I CB -2.168 35.151 38.000 -1.136 0.000 1.044 110 I HN 0.250 nan 8.210 nan 0.000 0.408 111 A N -0.040 122.676 122.820 -0.172 0.000 1.978 111 A HA -0.216 4.119 4.320 0.026 0.000 0.220 111 A C 2.325 179.871 177.584 -0.064 0.000 1.170 111 A CA 1.599 53.629 52.037 -0.012 0.000 0.636 111 A CB -0.475 18.597 19.000 0.120 0.000 0.810 111 A HN 0.395 nan 8.150 nan 0.000 0.448 112 E N -0.104 120.053 120.200 -0.071 0.000 2.076 112 E HA -0.057 4.308 4.350 0.026 0.000 0.190 112 E C 2.041 178.561 176.600 -0.134 0.000 0.979 112 E CA 0.793 57.169 56.400 -0.041 0.000 0.807 112 E CB -0.206 29.540 29.700 0.077 0.000 0.761 112 E HN 0.675 nan 8.360 nan 0.000 0.454 113 L N 0.801 121.855 121.223 -0.282 0.000 2.093 113 L HA -0.112 4.243 4.340 0.026 0.000 0.208 113 L C 2.042 178.782 176.870 -0.216 0.000 1.085 113 L CA 0.928 55.571 54.840 -0.329 0.000 0.755 113 L CB -0.142 41.575 42.059 -0.570 0.000 0.904 113 L HN -0.057 nan 8.230 nan 0.000 0.435 114 E N -0.209 119.878 120.200 -0.188 0.000 2.479 114 E HA -0.051 4.314 4.350 0.026 0.000 0.193 114 E C 0.052 176.605 176.600 -0.079 0.000 1.049 114 E CA -0.057 56.278 56.400 -0.109 0.000 0.870 114 E CB -0.143 29.514 29.700 -0.071 0.000 0.944 114 E HN 0.432 nan 8.360 nan 0.000 0.492 115 N N 0.795 119.446 118.700 -0.080 0.000 2.746 115 N HA -0.175 4.581 4.740 0.026 0.000 0.250 115 N C -1.029 174.455 175.510 -0.043 0.000 1.055 115 N CA -0.169 52.853 53.050 -0.047 0.000 0.699 115 N CB -1.053 37.413 38.487 -0.034 0.000 0.919 115 N HN 0.078 nan 8.380 nan 0.000 0.548 116 L N 1.371 122.544 121.223 -0.083 0.000 2.275 116 L HA 0.409 4.764 4.340 0.026 0.000 0.288 116 L C 0.222 177.089 176.870 -0.006 0.000 1.046 116 L CA -0.609 54.125 54.840 -0.176 0.000 0.805 116 L CB 1.498 43.199 42.059 -0.597 0.000 1.193 116 L HN 0.162 nan 8.230 nan 0.000 0.426 117 Q N 2.459 122.347 119.800 0.146 0.000 2.309 117 Q HA 0.696 5.052 4.340 0.026 0.000 0.264 117 Q C 0.406 176.553 176.000 0.245 0.000 1.008 117 Q CA -0.202 55.700 55.803 0.164 0.000 0.853 117 Q CB 2.354 31.154 28.738 0.103 0.000 1.314 117 Q HN 0.842 nan 8.270 nan 0.000 0.448 118 G N 1.819 110.720 108.800 0.169 0.000 2.632 118 G HA2 -0.254 3.721 3.960 0.026 0.000 0.224 118 G HA3 -0.254 3.721 3.960 0.026 0.000 0.224 118 G C -0.637 174.312 174.900 0.082 0.000 1.341 118 G CA -0.513 44.641 45.100 0.090 0.000 0.880 118 G HN 0.571 nan 8.290 nan 0.000 0.566 119 K N 0.654 121.009 120.400 -0.075 0.000 2.451 119 K HA 0.374 4.710 4.320 0.026 0.000 0.280 119 K C -0.272 176.124 176.600 -0.340 0.000 1.020 119 K CA 0.265 56.474 56.287 -0.129 0.000 1.008 119 K CB -0.012 32.405 32.500 -0.137 0.000 0.917 119 K HN 0.622 nan 8.250 nan 0.000 0.478 120 H N 0.105 119.091 119.070 -0.138 0.000 3.079 120 H HA 0.196 4.768 4.556 0.027 0.000 0.356 120 H C -1.282 173.759 175.328 -0.478 0.000 1.221 120 H CA -0.717 55.157 56.048 -0.289 0.000 1.185 120 H CB 2.058 31.648 29.762 -0.287 0.000 1.882 120 H HN 0.740 nan 8.280 nan 0.000 0.543 121 S N 1.749 117.149 115.700 -0.500 0.000 2.540 121 S HA 0.787 5.272 4.470 0.026 0.000 0.275 121 S C -1.486 172.774 174.600 -0.568 0.000 1.123 121 S CA -0.774 57.129 58.200 -0.495 0.000 0.907 121 S CB 1.579 64.681 63.200 -0.164 0.000 1.081 121 S HN 0.316 nan 8.310 nan 0.000 0.476 122 F N 0.463 120.500 119.950 0.145 0.000 2.588 122 F HA 0.686 5.230 4.527 0.028 0.000 0.314 122 F C 0.481 176.353 175.800 0.120 0.000 1.069 122 F CA -0.883 57.218 58.000 0.168 0.000 0.931 122 F CB 1.886 41.064 39.000 0.297 0.000 1.260 122 F HN 0.685 nan 8.300 nan 0.000 0.465 123 T N 0.260 114.989 114.554 0.291 0.000 2.806 123 T HA 0.783 5.149 4.350 0.026 0.000 0.290 123 T C -0.574 174.230 174.700 0.173 0.000 0.966 123 T CA -0.422 61.781 62.100 0.171 0.000 1.060 123 T CB 0.614 69.547 68.868 0.109 0.000 0.927 123 T HN 0.509 nan 8.240 nan 0.000 0.485 124 I N 2.551 123.176 120.570 0.092 0.000 2.466 124 I HA 0.281 4.467 4.170 0.026 0.000 0.289 124 I C -0.372 175.750 176.117 0.009 0.000 1.026 124 I CA -1.126 60.184 61.300 0.016 0.000 1.078 124 I CB 1.962 39.841 38.000 -0.201 0.000 1.249 124 I HN 0.769 nan 8.210 nan 0.000 0.429 125 H N 4.965 124.013 119.070 -0.036 0.000 2.580 125 H HA 0.566 5.137 4.556 0.025 0.000 0.322 125 H C -0.336 174.957 175.328 -0.059 0.000 1.082 125 H CA 0.005 56.034 56.048 -0.032 0.000 1.383 125 H CB 1.010 30.767 29.762 -0.008 0.000 1.450 125 H HN 0.722 nan 8.280 nan 0.000 0.505 126 T N 0.389 114.571 114.554 -0.620 0.000 2.778 126 T HA 0.358 4.724 4.350 0.026 0.000 0.293 126 T C 1.255 175.668 174.700 -0.477 0.000 1.144 126 T CA -0.527 61.313 62.100 -0.433 0.000 1.010 126 T CB 1.021 69.732 68.868 -0.262 0.000 1.325 126 T HN 0.531 nan 8.240 nan 0.000 0.515 127 G N -0.632 108.020 108.800 -0.247 0.000 2.776 127 G HA2 0.324 4.300 3.960 0.026 0.000 0.209 127 G HA3 0.324 4.300 3.960 0.026 0.000 0.209 127 G C 1.086 175.907 174.900 -0.131 0.000 1.145 127 G CA 0.448 45.454 45.100 -0.157 0.000 0.791 127 G HN 1.175 nan 8.290 nan 0.000 0.530 128 A N -0.927 121.801 122.820 -0.155 0.000 2.390 128 A HA 0.625 4.960 4.320 0.026 0.000 0.232 128 A C 1.358 178.871 177.584 -0.119 0.000 1.233 128 A CA 1.119 53.087 52.037 -0.115 0.000 0.907 128 A CB 0.011 18.947 19.000 -0.106 0.000 0.967 128 A HN 1.601 nan 8.150 nan 0.000 0.512 129 G N -0.845 107.854 108.800 -0.168 0.000 2.428 129 G HA2 0.112 4.088 3.960 0.026 0.000 0.202 129 G HA3 0.112 4.088 3.960 0.026 0.000 0.202 129 G C -0.585 174.249 174.900 -0.110 0.000 1.247 129 G CA -0.335 44.697 45.100 -0.113 0.000 1.020 129 G HN 1.061 nan 8.290 nan 0.000 0.529 130 L N 0.906 122.115 121.223 -0.023 0.000 2.410 130 L HA 0.681 5.036 4.340 0.026 0.000 0.273 130 L C 0.148 177.002 176.870 -0.027 0.000 1.152 130 L CA -0.279 54.564 54.840 0.005 0.000 0.855 130 L CB 0.362 42.453 42.059 0.053 0.000 1.129 130 L HN 0.553 nan 8.230 nan 0.000 0.463 131 I N 6.045 126.594 120.570 -0.035 0.000 2.582 131 I HA 0.359 4.544 4.170 0.026 0.000 0.292 131 I C -0.868 175.249 176.117 0.001 0.000 1.066 131 I CA -0.566 60.705 61.300 -0.047 0.000 1.053 131 I CB 2.005 39.941 38.000 -0.107 0.000 1.241 131 I HN 0.233 nan 8.210 nan 0.000 0.421 132 V N 7.094 127.026 119.914 0.030 0.000 2.385 132 V HA 0.333 4.468 4.120 0.026 0.000 0.277 132 V C -2.366 173.782 176.094 0.089 0.000 1.012 132 V CA -1.266 61.081 62.300 0.077 0.000 0.832 132 V CB 1.657 33.532 31.823 0.086 0.000 1.028 132 V HN 0.555 nan 8.190 nan 0.000 0.436 133 P HA 0.415 nan 4.420 nan 0.000 0.282 133 P C -0.850 176.512 177.300 0.103 0.000 1.249 133 P CA -0.323 62.853 63.100 0.128 0.000 0.806 133 P CB 2.014 33.817 31.700 0.171 0.000 0.984 134 E N 2.901 123.144 120.200 0.072 0.000 2.265 134 E HA 0.348 4.713 4.350 0.026 0.000 0.262 134 E C -0.722 175.898 176.600 0.034 0.000 0.889 134 E CA -0.732 55.674 56.400 0.009 0.000 0.789 134 E CB 1.036 30.739 29.700 0.005 0.000 1.221 134 E HN 0.334 nan 8.360 nan 0.000 0.414 135 I N 4.450 125.039 120.570 0.031 0.000 2.533 135 I HA 0.025 4.210 4.170 0.026 0.000 0.284 135 I C 0.794 176.930 176.117 0.033 0.000 1.109 135 I CA -0.299 61.040 61.300 0.065 0.000 1.412 135 I CB 0.631 38.698 38.000 0.111 0.000 1.396 135 I HN 0.478 nan 8.210 nan 0.000 0.543 136 Q N 4.435 124.256 119.800 0.035 0.000 2.222 136 Q HA 0.144 4.499 4.340 0.026 0.000 0.211 136 Q C 0.365 176.376 176.000 0.019 0.000 1.013 136 Q CA -0.376 55.438 55.803 0.017 0.000 0.993 136 Q CB 0.604 29.355 28.738 0.020 0.000 1.151 136 Q HN 0.515 nan 8.270 nan 0.000 0.544 137 D N 0.466 120.870 120.400 0.007 0.000 2.178 137 D HA -0.154 4.501 4.640 0.026 0.000 0.202 137 D C 0.917 177.229 176.300 0.019 0.000 0.974 137 D CA 1.495 55.500 54.000 0.008 0.000 0.841 137 D CB -0.067 40.732 40.800 -0.002 0.000 0.953 137 D HN 0.597 nan 8.370 nan 0.000 0.478 138 D N -1.379 119.033 120.400 0.020 0.000 2.349 138 D HA 0.135 4.791 4.640 0.026 0.000 0.224 138 D C 1.618 177.939 176.300 0.035 0.000 1.029 138 D CA 0.740 54.755 54.000 0.025 0.000 0.879 138 D CB 0.069 40.882 40.800 0.022 0.000 0.906 138 D HN 0.219 nan 8.370 nan 0.000 0.528 139 G N -0.689 108.136 108.800 0.041 0.000 2.258 139 G HA2 -0.304 3.671 3.960 0.026 0.000 0.233 139 G HA3 -0.304 3.671 3.960 0.026 0.000 0.233 139 G C 0.312 175.247 174.900 0.058 0.000 1.006 139 G CA 0.023 45.155 45.100 0.054 0.000 0.620 139 G HN 0.441 nan 8.290 nan 0.000 0.511 140 Q N -0.074 119.756 119.800 0.050 0.000 2.443 140 Q HA 0.508 4.863 4.340 0.026 0.000 0.232 140 Q C -0.083 175.952 176.000 0.059 0.000 1.026 140 Q CA 0.151 55.986 55.803 0.052 0.000 0.924 140 Q CB 1.620 30.386 28.738 0.046 0.000 1.256 140 Q HN 0.260 nan 8.270 nan 0.000 0.519 141 V N 1.773 121.725 119.914 0.064 0.000 2.384 141 V HA 0.284 4.419 4.120 0.026 0.000 0.287 141 V C -0.315 175.822 176.094 0.073 0.000 1.020 141 V CA -0.666 61.678 62.300 0.073 0.000 0.850 141 V CB 1.429 33.301 31.823 0.082 0.000 0.987 141 V HN 0.573 nan 8.190 nan 0.000 0.436 142 K N 4.054 124.500 120.400 0.077 0.000 2.213 142 K HA 0.734 5.070 4.320 0.026 0.000 0.270 142 K C -1.358 175.315 176.600 0.121 0.000 1.002 142 K CA -0.393 55.953 56.287 0.099 0.000 0.868 142 K CB 1.639 34.192 32.500 0.089 0.000 1.093 142 K HN 0.516 nan 8.250 nan 0.000 0.454 143 V N 3.036 123.029 119.914 0.131 0.000 2.604 143 V HA 0.153 4.288 4.120 0.026 0.000 0.305 143 V C -0.603 175.545 176.094 0.090 0.000 1.043 143 V CA -1.010 61.350 62.300 0.100 0.000 0.888 143 V CB 1.704 33.550 31.823 0.040 0.000 0.995 143 V HN 0.812 nan 8.190 nan 0.000 0.429 144 D N 4.698 125.130 120.400 0.053 0.000 2.393 144 D HA 0.201 4.857 4.640 0.026 0.000 0.232 144 D C 0.571 176.790 176.300 -0.134 0.000 1.192 144 D CA -0.322 53.599 54.000 -0.131 0.000 0.882 144 D CB 1.118 41.940 40.800 0.036 0.000 1.038 144 D HN 0.340 nan 8.370 nan 0.000 0.499 145 M N 2.636 122.111 119.600 -0.209 0.000 2.608 145 M HA 0.207 4.702 4.480 0.026 0.000 0.224 145 M C 1.170 177.348 176.300 -0.203 0.000 1.204 145 M CA -0.020 55.180 55.300 -0.166 0.000 0.984 145 M CB -0.885 31.624 32.600 -0.152 0.000 1.691 145 M HN 0.581 nan 8.290 nan 0.000 0.469 146 G N 1.256 109.913 108.800 -0.239 0.000 2.645 146 G HA2 -0.224 3.752 3.960 0.026 0.000 0.239 146 G HA3 -0.224 3.752 3.960 0.026 0.000 0.239 146 G C -0.143 174.461 174.900 -0.495 0.000 1.331 146 G CA -0.113 44.766 45.100 -0.368 0.000 0.890 146 G HN 0.528 nan 8.290 nan 0.000 0.572 147 T N -0.369 113.933 114.554 -0.421 0.000 2.918 147 T HA 0.774 5.139 4.350 0.026 0.000 0.286 147 T C -2.310 172.290 174.700 -0.167 0.000 1.026 147 T CA -0.804 61.138 62.100 -0.263 0.000 1.031 147 T CB 2.513 71.268 68.868 -0.187 0.000 1.046 147 T HN 0.773 nan 8.240 nan 0.000 0.479 148 P HA 0.434 nan 4.420 nan 0.000 0.278 148 P C -0.840 176.410 177.300 -0.085 0.000 1.238 148 P CA -0.590 62.401 63.100 -0.182 0.000 0.794 148 P CB 0.836 32.314 31.700 -0.371 0.000 0.955 149 I N 3.273 123.801 120.570 -0.070 0.000 2.321 149 I HA 0.181 4.366 4.170 0.026 0.000 0.291 149 I C 1.386 177.493 176.117 -0.017 0.000 0.998 149 I CA -0.438 60.846 61.300 -0.027 0.000 1.227 149 I CB 1.171 39.159 38.000 -0.020 0.000 1.368 149 I HN 0.229 nan 8.210 nan 0.000 0.466 150 L N 4.844 126.072 121.223 0.009 0.000 2.672 150 L HA 0.250 4.605 4.340 0.026 0.000 0.236 150 L C 1.046 177.936 176.870 0.034 0.000 1.092 150 L CA -0.140 54.713 54.840 0.021 0.000 0.887 150 L CB -0.055 42.029 42.059 0.042 0.000 1.168 150 L HN 0.483 nan 8.230 nan 0.000 0.502 151 K N 1.855 122.274 120.400 0.032 0.000 2.419 151 K HA 0.106 4.442 4.320 0.026 0.000 0.282 151 K C 1.243 177.863 176.600 0.034 0.000 1.056 151 K CA 0.374 56.681 56.287 0.032 0.000 1.035 151 K CB 1.271 33.788 32.500 0.028 0.000 0.921 151 K HN 0.133 nan 8.250 nan 0.000 0.472 152 A N 4.772 127.614 122.820 0.036 0.000 1.870 152 A HA -0.330 4.006 4.320 0.026 0.000 0.219 152 A C 1.882 179.489 177.584 0.039 0.000 1.224 152 A CA 2.186 54.248 52.037 0.041 0.000 0.650 152 A CB -0.813 18.205 19.000 0.031 0.000 0.836 152 A HN 0.985 nan 8.150 nan 0.000 0.454 153 Q N -1.551 118.266 119.800 0.028 0.000 2.364 153 Q HA -0.153 4.203 4.340 0.026 0.000 0.209 153 Q C 0.393 176.409 176.000 0.028 0.000 0.977 153 Q CA 1.478 57.296 55.803 0.025 0.000 0.885 153 Q CB -0.305 28.444 28.738 0.018 0.000 0.941 153 Q HN 0.592 nan 8.270 nan 0.000 0.464 154 D N 0.387 120.804 120.400 0.028 0.000 2.367 154 D HA 0.044 4.700 4.640 0.026 0.000 0.207 154 D C 1.815 178.131 176.300 0.025 0.000 1.034 154 D CA 0.135 54.148 54.000 0.023 0.000 0.861 154 D CB 0.438 41.248 40.800 0.017 0.000 0.943 154 D HN 0.089 nan 8.370 nan 0.000 0.515 155 V N 1.948 121.886 119.914 0.039 0.000 2.252 155 V HA -0.093 4.042 4.120 0.026 0.000 0.249 155 V C -1.555 174.561 176.094 0.037 0.000 1.056 155 V CA 1.528 63.855 62.300 0.044 0.000 1.022 155 V CB -1.211 30.662 31.823 0.082 0.000 0.641 155 V HN 0.235 nan 8.190 nan 0.000 0.445 156 P HA 0.406 nan 4.420 nan 0.000 0.289 156 P C -0.846 176.547 177.300 0.154 0.000 1.293 156 P CA 0.104 63.254 63.100 0.083 0.000 0.897 156 P CB 2.439 34.174 31.700 0.058 0.000 1.166 157 T N -0.314 114.303 114.554 0.105 0.000 2.889 157 T HA 0.293 4.658 4.350 0.026 0.000 0.315 157 T C 0.393 175.066 174.700 -0.045 0.000 1.291 157 T CA -0.620 61.507 62.100 0.046 0.000 1.028 157 T CB 1.172 70.103 68.868 0.104 0.000 1.235 157 T HN 0.261 nan 8.240 nan 0.000 0.491 158 K N 1.940 122.259 120.400 -0.135 0.000 2.404 158 K HA 0.319 4.654 4.320 0.026 0.000 0.194 158 K C 0.590 177.135 176.600 -0.092 0.000 1.023 158 K CA -0.047 56.185 56.287 -0.091 0.000 1.094 158 K CB 0.075 32.520 32.500 -0.091 0.000 0.841 158 K HN 0.469 nan 8.250 nan 0.000 0.523 159 L N 1.728 122.875 121.223 -0.127 0.000 2.483 159 L HA 0.002 4.357 4.340 0.026 0.000 0.276 159 L C 0.281 177.133 176.870 -0.030 0.000 1.213 159 L CA 0.040 54.830 54.840 -0.083 0.000 0.843 159 L CB 0.791 42.801 42.059 -0.083 0.000 1.107 159 L HN -0.009 nan 8.230 nan 0.000 0.487 160 S N 0.958 116.649 115.700 -0.015 0.000 2.537 160 S HA 0.316 4.801 4.470 0.026 0.000 0.275 160 S C 0.417 175.025 174.600 0.013 0.000 1.272 160 S CA -0.691 57.509 58.200 0.001 0.000 1.050 160 S CB 1.394 64.595 63.200 0.002 0.000 0.961 160 S HN 0.768 nan 8.310 nan 0.000 0.496 161 G N 1.366 110.178 108.800 0.019 0.000 2.340 161 G HA2 0.160 4.136 3.960 0.026 0.000 0.245 161 G HA3 0.160 4.136 3.960 0.026 0.000 0.245 161 G C 0.506 175.423 174.900 0.028 0.000 1.294 161 G CA -0.615 44.502 45.100 0.028 0.000 0.896 161 G HN 0.939 nan 8.290 nan 0.000 0.522 162 N N 0.128 118.848 118.700 0.034 0.000 2.171 162 N HA 0.120 4.875 4.740 0.026 0.000 0.212 162 N C 0.459 175.990 175.510 0.035 0.000 1.184 162 N CA -0.410 52.660 53.050 0.032 0.000 0.888 162 N CB 0.653 39.161 38.487 0.034 0.000 1.038 162 N HN 0.398 nan 8.380 nan 0.000 0.517 163 K N 1.002 121.425 120.400 0.040 0.000 2.752 163 K HA 0.360 4.696 4.320 0.026 0.000 0.199 163 K C 0.308 176.934 176.600 0.043 0.000 1.069 163 K CA -0.010 56.303 56.287 0.042 0.000 1.033 163 K CB 0.491 33.022 32.500 0.051 0.000 1.229 163 K HN 0.238 nan 8.250 nan 0.000 0.572 164 G N 2.587 111.409 108.800 0.036 0.000 2.514 164 G HA2 -0.314 3.662 3.960 0.026 0.000 0.265 164 G HA3 -0.314 3.662 3.960 0.026 0.000 0.265 164 G C 0.251 175.172 174.900 0.034 0.000 1.150 164 G CA 0.210 45.331 45.100 0.035 0.000 0.959 164 G HN 0.548 nan 8.290 nan 0.000 0.556 165 E N 1.295 121.517 120.200 0.037 0.000 2.465 165 E HA 0.580 4.946 4.350 0.026 0.000 0.195 165 E C 0.927 177.550 176.600 0.038 0.000 1.028 165 E CA 0.530 56.950 56.400 0.033 0.000 0.899 165 E CB 0.711 30.429 29.700 0.031 0.000 1.032 165 E HN 0.840 nan 8.360 nan 0.000 0.468 166 A N 0.422 123.269 122.820 0.045 0.000 2.303 166 A HA 0.497 4.833 4.320 0.026 0.000 0.317 166 A C -0.221 177.395 177.584 0.053 0.000 1.149 166 A CA -0.575 51.493 52.037 0.051 0.000 0.822 166 A CB 0.974 20.011 19.000 0.061 0.000 1.131 166 A HN 0.048 nan 8.150 nan 0.000 0.493 167 V N 2.758 122.707 119.914 0.059 0.000 2.334 167 V HA 0.374 4.510 4.120 0.026 0.000 0.267 167 V C -0.474 175.666 176.094 0.077 0.000 1.040 167 V CA -0.185 62.154 62.300 0.065 0.000 0.866 167 V CB 0.687 32.554 31.823 0.073 0.000 1.019 167 V HN 0.561 nan 8.190 nan 0.000 0.468 168 V N 3.840 123.799 119.914 0.076 0.000 2.443 168 V HA 0.432 4.568 4.120 0.026 0.000 0.293 168 V C 0.473 176.621 176.094 0.091 0.000 1.021 168 V CA -0.671 61.682 62.300 0.087 0.000 0.848 168 V CB 1.291 33.160 31.823 0.077 0.000 0.998 168 V HN 1.015 nan 8.190 nan 0.000 0.424 169 E N 2.118 122.389 120.200 0.119 0.000 2.269 169 E HA -0.249 4.117 4.350 0.026 0.000 0.223 169 E C 0.244 176.908 176.600 0.106 0.000 1.244 169 E CA 0.520 56.996 56.400 0.127 0.000 0.713 169 E CB -0.380 29.378 29.700 0.096 0.000 1.178 169 E HN 0.977 nan 8.360 nan 0.000 0.370 170 A N 1.386 124.269 122.820 0.105 0.000 2.295 170 A HA 0.441 4.776 4.320 0.026 0.000 0.318 170 A C 0.045 177.686 177.584 0.096 0.000 1.134 170 A CA -0.287 51.800 52.037 0.083 0.000 0.827 170 A CB 1.024 20.063 19.000 0.064 0.000 1.136 170 A HN 0.403 nan 8.150 nan 0.000 0.493 171 E N 1.146 121.392 120.200 0.076 0.000 2.344 171 E HA 0.362 4.728 4.350 0.026 0.000 0.270 171 E C -1.316 175.321 176.600 0.062 0.000 1.021 171 E CA -0.165 56.286 56.400 0.084 0.000 0.887 171 E CB 0.488 30.225 29.700 0.063 0.000 0.997 171 E HN 0.554 nan 8.360 nan 0.000 0.429 172 L N 5.906 127.180 121.223 0.085 0.000 2.404 172 L HA 0.337 4.693 4.340 0.026 0.000 0.272 172 L C -1.305 175.589 176.870 0.039 0.000 0.980 172 L CA -0.949 53.883 54.840 -0.013 0.000 0.836 172 L CB 1.865 43.886 42.059 -0.063 0.000 1.238 172 L HN 0.427 nan 8.230 nan 0.000 0.408 173 V N 5.809 125.748 119.914 0.041 0.000 2.368 173 V HA 0.226 4.361 4.120 0.026 0.000 0.266 173 V C 0.146 176.330 176.094 0.149 0.000 1.045 173 V CA -0.375 61.992 62.300 0.112 0.000 0.899 173 V CB 1.373 33.252 31.823 0.095 0.000 1.006 173 V HN 0.450 nan 8.190 nan 0.000 0.470 174 V N 4.422 124.400 119.914 0.107 0.000 2.347 174 V HA 0.350 4.486 4.120 0.026 0.000 0.280 174 V C 0.517 176.653 176.094 0.069 0.000 1.021 174 V CA -0.454 61.840 62.300 -0.009 0.000 0.847 174 V CB 1.036 32.585 31.823 -0.456 0.000 0.990 174 V HN 0.986 nan 8.190 nan 0.000 0.444 175 D N 4.493 124.914 120.400 0.035 0.000 2.686 175 D HA -0.197 4.459 4.640 0.026 0.000 0.235 175 D C 1.338 177.673 176.300 0.059 0.000 1.160 175 D CA 1.940 55.960 54.000 0.032 0.000 0.645 175 D CB -1.051 39.771 40.800 0.036 0.000 1.039 175 D HN 1.401 nan 8.370 nan 0.000 0.423 176 G N -2.140 106.696 108.800 0.061 0.000 2.184 176 G HA2 -0.285 3.690 3.960 0.026 0.000 0.264 176 G HA3 -0.285 3.690 3.960 0.026 0.000 0.264 176 G C 0.390 175.339 174.900 0.081 0.000 0.975 176 G CA 0.399 45.534 45.100 0.059 0.000 0.642 176 G HN 0.871 nan 8.290 nan 0.000 0.536 177 V N 1.084 121.080 119.914 0.136 0.000 2.483 177 V HA 0.661 4.796 4.120 0.026 0.000 0.295 177 V C 0.506 176.728 176.094 0.213 0.000 1.035 177 V CA -0.354 62.036 62.300 0.149 0.000 0.896 177 V CB 1.890 33.836 31.823 0.205 0.000 0.986 177 V HN 0.270 nan 8.190 nan 0.000 0.447 178 S N 3.802 119.563 115.700 0.102 0.000 2.465 178 S HA 0.469 4.954 4.470 0.026 0.000 0.279 178 S C -0.925 173.742 174.600 0.112 0.000 1.201 178 S CA -0.378 57.897 58.200 0.125 0.000 1.053 178 S CB 0.228 63.463 63.200 0.059 0.000 0.953 178 S HN 0.596 nan 8.310 nan 0.000 0.488 179 W N 2.010 123.350 121.300 0.067 0.000 2.736 179 W HA 0.461 5.137 4.660 0.027 0.000 0.355 179 W C 0.249 176.834 176.519 0.110 0.000 1.102 179 W CA -0.857 56.565 57.345 0.128 0.000 1.164 179 W CB 0.929 30.526 29.460 0.229 0.000 1.422 179 W HN 0.482 nan 8.180 nan 0.000 0.572 180 N N 0.892 119.825 118.700 0.387 0.000 2.372 180 N HA 0.603 5.359 4.740 0.026 0.000 0.291 180 N C -1.205 174.485 175.510 0.300 0.000 1.024 180 N CA -0.537 52.673 53.050 0.268 0.000 0.873 180 N CB 1.774 40.380 38.487 0.199 0.000 1.206 180 N HN 0.241 nan 8.380 nan 0.000 0.486 181 V N -0.553 119.500 119.914 0.232 0.000 3.130 181 V HA 0.708 4.843 4.120 0.026 0.000 0.310 181 V C -0.476 175.715 176.094 0.162 0.000 1.158 181 V CA -0.515 61.904 62.300 0.197 0.000 1.029 181 V CB 1.984 33.932 31.823 0.209 0.000 1.057 181 V HN 0.441 nan 8.190 nan 0.000 0.436 182 T N 1.410 116.043 114.554 0.130 0.000 2.861 182 T HA 0.589 4.954 4.350 0.026 0.000 0.287 182 T C -0.740 174.007 174.700 0.078 0.000 1.003 182 T CA -0.206 61.963 62.100 0.115 0.000 0.977 182 T CB 1.155 70.108 68.868 0.143 0.000 0.996 182 T HN 1.029 nan 8.240 nan 0.000 0.448 183 C N 3.241 122.593 119.300 0.087 0.000 2.351 183 C HA 0.914 5.389 4.460 0.026 0.000 0.326 183 C C 0.110 175.124 174.990 0.041 0.000 1.272 183 C CA -0.828 58.239 59.018 0.081 0.000 1.650 183 C CB 0.237 28.074 27.740 0.161 0.000 2.257 183 C HN 0.806 nan 8.230 nan 0.000 0.505 184 V N 2.423 122.348 119.914 0.018 0.000 3.012 184 V HA 0.864 4.999 4.120 0.026 0.000 0.307 184 V C -0.709 175.400 176.094 0.024 0.000 1.166 184 V CA -0.004 62.287 62.300 -0.015 0.000 0.974 184 V CB 2.220 33.983 31.823 -0.100 0.000 1.040 184 V HN 0.905 nan 8.190 nan 0.000 0.428 185 S N 6.075 121.777 115.700 0.005 0.000 2.501 185 S HA 0.735 5.221 4.470 0.026 0.000 0.301 185 S C -0.126 174.473 174.600 -0.001 0.000 1.096 185 S CA -0.795 57.426 58.200 0.035 0.000 1.063 185 S CB 1.595 64.796 63.200 0.003 0.000 1.042 185 S HN 0.831 nan 8.310 nan 0.000 0.494 186 M N 4.009 123.637 119.600 0.047 0.000 2.785 186 M HA 0.298 4.793 4.480 0.026 0.000 0.374 186 M C 1.175 177.459 176.300 -0.026 0.000 1.221 186 M CA 0.449 55.730 55.300 -0.033 0.000 0.912 186 M CB -0.289 32.278 32.600 -0.054 0.000 1.355 186 M HN 1.085 nan 8.290 nan 0.000 0.513 187 G N 1.599 110.384 108.800 -0.026 0.000 2.604 187 G HA2 -0.238 3.738 3.960 0.026 0.000 0.205 187 G HA3 -0.238 3.738 3.960 0.026 0.000 0.205 187 G C 0.097 174.975 174.900 -0.037 0.000 1.186 187 G CA -0.009 45.067 45.100 -0.040 0.000 0.753 187 G HN 0.531 nan 8.290 nan 0.000 0.526 188 N N 2.781 121.460 118.700 -0.035 0.000 2.489 188 N HA 0.645 5.401 4.740 0.026 0.000 0.284 188 N C -2.891 172.501 175.510 -0.196 0.000 1.158 188 N CA -2.056 50.927 53.050 -0.112 0.000 0.965 188 N CB 1.838 40.243 38.487 -0.137 0.000 1.195 188 N HN 0.386 nan 8.380 nan 0.000 0.506 189 P HA 0.222 nan 4.420 nan 0.000 0.279 189 P C -1.009 175.914 177.300 -0.629 0.000 1.239 189 P CA 0.210 63.129 63.100 -0.301 0.000 0.789 189 P CB 0.779 32.364 31.700 -0.191 0.000 0.933 190 H N 0.403 119.357 119.070 -0.192 0.000 2.865 190 H HA 0.259 4.830 4.556 0.026 0.000 0.362 190 H C -0.717 174.447 175.328 -0.273 0.000 1.114 190 H CA -0.416 55.488 56.048 -0.240 0.000 1.208 190 H CB 2.010 31.656 29.762 -0.193 0.000 1.727 190 H HN 0.455 nan 8.280 nan 0.000 0.534 191 C N 5.588 124.731 119.300 -0.262 0.000 2.316 191 C HA 0.578 5.054 4.460 0.026 0.000 0.324 191 C C -0.588 174.222 174.990 -0.300 0.000 1.226 191 C CA -0.501 58.356 59.018 -0.268 0.000 1.450 191 C CB -1.714 25.765 27.740 -0.434 0.000 2.123 191 C HN 0.542 nan 8.230 nan 0.000 0.454 192 I N 4.996 125.436 120.570 -0.216 0.000 2.412 192 I HA 0.603 4.789 4.170 0.026 0.000 0.296 192 I C 0.552 176.495 176.117 -0.291 0.000 0.987 192 I CA 0.316 61.419 61.300 -0.328 0.000 1.180 192 I CB 1.991 39.836 38.000 -0.259 0.000 1.340 192 I HN 0.626 nan 8.210 nan 0.000 0.455 193 T N 4.811 119.092 114.554 -0.455 0.000 2.912 193 T HA 0.559 4.924 4.350 0.026 0.000 0.299 193 T C -0.337 174.196 174.700 -0.277 0.000 1.052 193 T CA -0.240 61.755 62.100 -0.174 0.000 0.996 193 T CB 0.564 69.442 68.868 0.017 0.000 1.070 193 T HN 0.304 nan 8.240 nan 0.000 0.465 194 F N 2.631 122.661 119.950 0.133 0.000 2.654 194 F HA 0.613 5.156 4.527 0.026 0.000 0.303 194 F C 1.359 177.251 175.800 0.154 0.000 1.099 194 F CA 0.140 58.214 58.000 0.124 0.000 1.270 194 F CB 0.957 40.003 39.000 0.077 0.000 1.024 194 F HN 0.957 nan 8.300 nan 0.000 0.548 195 G N 0.061 109.075 108.800 0.357 0.000 2.359 195 G HA2 0.079 4.055 3.960 0.026 0.000 0.314 195 G HA3 0.079 4.055 3.960 0.026 0.000 0.314 195 G C -1.297 173.663 174.900 0.101 0.000 1.364 195 G CA -1.364 43.863 45.100 0.211 0.000 0.978 195 G HN -0.054 nan 8.290 nan 0.000 0.615 196 K N 0.136 120.366 120.400 -0.284 0.000 2.168 196 K HA 0.332 4.668 4.320 0.026 0.000 0.258 196 K C 0.636 177.158 176.600 -0.130 0.000 1.010 196 K CA -0.455 55.565 56.287 -0.444 0.000 0.929 196 K CB 0.896 32.970 32.500 -0.711 0.000 0.998 196 K HN 0.548 nan 8.250 nan 0.000 0.479 197 K N 0.696 121.053 120.400 -0.071 0.000 2.447 197 K HA -0.029 4.306 4.320 0.026 0.000 0.281 197 K C 0.456 177.035 176.600 -0.034 0.000 1.031 197 K CA 0.892 57.177 56.287 -0.003 0.000 1.019 197 K CB 0.074 32.590 32.500 0.026 0.000 0.918 197 K HN 0.774 nan 8.250 nan 0.000 0.476 198 G N 2.624 111.417 108.800 -0.012 0.000 2.203 198 G HA2 -0.242 3.733 3.960 0.026 0.000 0.263 198 G HA3 -0.242 3.733 3.960 0.026 0.000 0.263 198 G C 0.232 175.110 174.900 -0.037 0.000 1.012 198 G CA 0.215 45.304 45.100 -0.019 0.000 0.749 198 G HN 0.929 nan 8.290 nan 0.000 0.512 199 G N -0.527 108.244 108.800 -0.049 0.000 2.597 199 G HA2 0.845 4.821 3.960 0.026 0.000 0.317 199 G HA3 0.845 4.821 3.960 0.026 0.000 0.317 199 G C -1.366 173.515 174.900 -0.030 0.000 1.230 199 G CA -0.455 44.606 45.100 -0.065 0.000 0.996 199 G HN 0.337 nan 8.290 nan 0.000 0.490 200 P HA 0.252 nan 4.420 nan 0.000 0.279 200 P C -0.499 176.814 177.300 0.022 0.000 1.282 200 P CA -0.749 62.350 63.100 -0.001 0.000 0.788 200 P CB 0.887 32.583 31.700 -0.006 0.000 1.139 201 N N -0.534 118.190 118.700 0.040 0.000 2.340 201 N HA 0.132 4.888 4.740 0.026 0.000 0.236 201 N C 0.153 175.707 175.510 0.072 0.000 1.296 201 N CA 0.019 53.114 53.050 0.075 0.000 0.896 201 N CB 0.002 38.531 38.487 0.071 0.000 1.127 201 N HN 0.331 nan 8.380 nan 0.000 0.442 202 L N 1.104 122.391 121.223 0.108 0.000 2.343 202 L HA 0.318 4.673 4.340 0.026 0.000 0.275 202 L C 0.801 177.715 176.870 0.073 0.000 1.056 202 L CA -0.530 54.370 54.840 0.100 0.000 0.804 202 L CB 0.830 42.986 42.059 0.160 0.000 1.203 202 L HN 0.152 nan 8.230 nan 0.000 0.440 203 K N 2.431 122.862 120.400 0.051 0.000 2.459 203 K HA 0.166 4.501 4.320 0.026 0.000 0.218 203 K C 0.902 177.517 176.600 0.024 0.000 1.067 203 K CA -0.237 56.069 56.287 0.031 0.000 1.045 203 K CB 1.274 33.786 32.500 0.019 0.000 1.623 203 K HN 0.416 nan 8.250 nan 0.000 0.509 204 V N 0.971 120.906 119.914 0.035 0.000 2.311 204 V HA -0.323 3.813 4.120 0.026 0.000 0.256 204 V C 1.349 177.433 176.094 -0.017 0.000 1.077 204 V CA 2.049 64.361 62.300 0.020 0.000 1.067 204 V CB -0.171 31.677 31.823 0.041 0.000 0.659 204 V HN 0.564 nan 8.190 nan 0.000 0.451 205 D N -0.571 119.825 120.400 -0.006 0.000 2.350 205 D HA -0.090 4.566 4.640 0.026 0.000 0.216 205 D C 1.561 177.848 176.300 -0.021 0.000 0.968 205 D CA 0.784 54.776 54.000 -0.012 0.000 0.894 205 D CB -0.213 40.586 40.800 -0.002 0.000 0.909 205 D HN 0.502 nan 8.370 nan 0.000 0.520 206 D N -0.132 120.256 120.400 -0.019 0.000 2.340 206 D HA 0.059 4.715 4.640 0.026 0.000 0.220 206 D C 0.822 177.099 176.300 -0.037 0.000 1.039 206 D CA 0.011 54.000 54.000 -0.020 0.000 0.866 206 D CB 0.643 41.439 40.800 -0.007 0.000 0.913 206 D HN 0.225 nan 8.370 nan 0.000 0.523 207 L N 0.762 121.941 121.223 -0.073 0.000 2.436 207 L HA 0.171 4.526 4.340 0.026 0.000 0.265 207 L C 0.874 177.666 176.870 -0.130 0.000 1.168 207 L CA -0.166 54.595 54.840 -0.131 0.000 0.815 207 L CB 0.625 42.505 42.059 -0.300 0.000 1.109 207 L HN -0.187 nan 8.230 nan 0.000 0.462 208 N N 1.928 120.550 118.700 -0.130 0.000 2.955 208 N HA 0.218 4.973 4.740 0.026 0.000 0.242 208 N C 1.007 176.411 175.510 -0.177 0.000 1.123 208 N CA -0.334 52.651 53.050 -0.109 0.000 0.949 208 N CB 0.545 38.991 38.487 -0.069 0.000 1.214 208 N HN 0.648 nan 8.380 nan 0.000 0.504 209 L N 2.813 123.925 121.223 -0.185 0.000 1.990 209 L HA -0.098 4.257 4.340 0.026 0.000 0.213 209 L C -0.502 176.134 176.870 -0.390 0.000 1.072 209 L CA 1.424 56.128 54.840 -0.227 0.000 0.755 209 L CB -1.466 40.614 42.059 0.036 0.000 0.889 209 L HN 0.509 nan 8.230 nan 0.000 0.432 210 P HA -0.186 nan 4.420 nan 0.000 0.226 210 P C 1.197 178.276 177.300 -0.369 0.000 1.146 210 P CA 1.411 64.305 63.100 -0.343 0.000 0.773 210 P CB 0.091 31.785 31.700 -0.008 0.000 0.772 211 E N -0.345 119.691 120.200 -0.273 0.000 2.110 211 E HA -0.007 4.358 4.350 0.026 0.000 0.193 211 E C 1.830 178.313 176.600 -0.196 0.000 0.950 211 E CA 0.306 56.597 56.400 -0.181 0.000 0.840 211 E CB -0.369 29.273 29.700 -0.096 0.000 0.809 211 E HN 0.103 nan 8.360 nan 0.000 0.465 212 I N 0.792 121.240 120.570 -0.203 0.000 2.480 212 I HA 0.048 4.233 4.170 0.026 0.000 0.251 212 I C 2.062 178.106 176.117 -0.122 0.000 1.124 212 I CA 1.412 62.658 61.300 -0.090 0.000 1.444 212 I CB -0.488 37.489 38.000 -0.038 0.000 1.098 212 I HN 0.118 nan 8.210 nan 0.000 0.428 213 G N 1.491 110.003 108.800 -0.480 0.000 2.529 213 G HA2 -0.228 3.747 3.960 0.026 0.000 0.219 213 G HA3 -0.228 3.747 3.960 0.026 0.000 0.219 213 G C -0.440 174.024 174.900 -0.727 0.000 1.177 213 G CA 1.136 45.740 45.100 -0.826 0.000 0.773 213 G HN 0.317 nan 8.290 nan 0.000 0.573 214 P HA -0.025 nan 4.420 nan 0.000 0.219 214 P C 1.624 178.988 177.300 0.106 0.000 1.146 214 P CA 1.258 64.316 63.100 -0.070 0.000 0.808 214 P CB 0.005 31.690 31.700 -0.025 0.000 0.779 215 K N -2.153 118.265 120.400 0.031 0.000 2.217 215 K HA -0.044 4.291 4.320 0.026 0.000 0.202 215 K C 1.630 178.275 176.600 0.076 0.000 1.051 215 K CA 1.097 57.411 56.287 0.044 0.000 0.952 215 K CB -0.367 32.114 32.500 -0.030 0.000 0.736 215 K HN 0.178 nan 8.250 nan 0.000 0.453 216 F N 1.216 121.173 119.950 0.011 0.000 2.220 216 F HA -0.017 4.525 4.527 0.025 0.000 0.290 216 F C 2.507 178.353 175.800 0.076 0.000 1.080 216 F CA 0.793 58.815 58.000 0.036 0.000 1.318 216 F CB -0.201 38.724 39.000 -0.126 0.000 1.063 216 F HN 0.038 nan 8.300 nan 0.000 0.498 217 E N -0.270 120.067 120.200 0.227 0.000 2.070 217 E HA -0.248 4.118 4.350 0.026 0.000 0.197 217 E C 1.166 177.704 176.600 -0.103 0.000 1.004 217 E CA 1.657 58.072 56.400 0.026 0.000 0.805 217 E CB -0.157 29.568 29.700 0.041 0.000 0.744 217 E HN 0.451 nan 8.360 nan 0.000 0.451 218 H N -1.187 118.005 119.070 0.202 0.000 2.505 218 H HA 0.079 4.650 4.556 0.025 0.000 0.289 218 H C -0.307 175.110 175.328 0.149 0.000 1.052 218 H CA -0.094 56.045 56.048 0.151 0.000 1.156 218 H CB -0.410 29.407 29.762 0.092 0.000 1.507 218 H HN 0.243 nan 8.280 nan 0.000 0.548 219 H N 2.198 121.396 119.070 0.213 0.000 2.972 219 H HA -0.061 4.510 4.556 0.026 0.000 0.343 219 H C 1.589 176.965 175.328 0.081 0.000 1.054 219 H CA 0.518 56.644 56.048 0.130 0.000 1.412 219 H CB 1.020 30.876 29.762 0.156 0.000 1.385 219 H HN 0.455 nan 8.280 nan 0.000 0.600 220 E N 3.715 123.794 120.200 -0.203 0.000 2.265 220 E HA -0.177 4.189 4.350 0.026 0.000 0.196 220 E C 0.936 177.533 176.600 -0.006 0.000 0.996 220 E CA 0.812 57.163 56.400 -0.082 0.000 0.832 220 E CB 0.010 29.608 29.700 -0.170 0.000 0.756 220 E HN 0.578 nan 8.360 nan 0.000 0.491 221 M N 0.372 120.029 119.600 0.095 0.000 2.659 221 M HA 0.140 4.635 4.480 0.026 0.000 0.243 221 M C -0.328 175.597 176.300 -0.625 0.000 1.111 221 M CA 0.499 55.614 55.300 -0.308 0.000 1.070 221 M CB -0.370 31.901 32.600 -0.549 0.000 1.525 221 M HN 0.027 nan 8.290 nan 0.000 0.517 222 F N -0.052 119.962 119.950 0.106 0.000 2.564 222 F HA 0.362 4.904 4.527 0.026 0.000 0.368 222 F C -1.693 174.130 175.800 0.040 0.000 1.127 222 F CA -2.521 55.509 58.000 0.050 0.000 1.170 222 F CB 0.460 39.483 39.000 0.039 0.000 1.397 222 F HN -0.042 nan 8.300 nan 0.000 0.493 223 P HA -0.203 nan 4.420 nan 0.000 0.217 223 P C 1.021 178.377 177.300 0.092 0.000 1.148 223 P CA 1.513 64.667 63.100 0.090 0.000 0.834 223 P CB 0.385 32.119 31.700 0.057 0.000 0.783 224 A N -2.108 120.772 122.820 0.100 0.000 2.545 224 A HA 0.268 4.604 4.320 0.026 0.000 0.277 224 A C 0.208 177.819 177.584 0.045 0.000 1.301 224 A CA -0.279 51.794 52.037 0.059 0.000 0.935 224 A CB -0.443 18.577 19.000 0.033 0.000 1.093 224 A HN -0.042 nan 8.150 nan 0.000 0.519 225 R N -2.274 118.281 120.500 0.092 0.000 3.876 225 R HA -0.116 4.240 4.340 0.026 0.000 0.488 225 R C -0.242 176.021 176.300 -0.061 0.000 0.241 225 R CA 0.927 57.046 56.100 0.033 0.000 1.529 225 R CB -1.414 28.852 30.300 -0.056 0.000 1.077 225 R HN 0.553 nan 8.270 nan 0.000 0.529 226 T N -0.567 113.871 114.554 -0.194 0.000 2.802 226 T HA 0.359 4.724 4.350 0.026 0.000 0.311 226 T C -1.498 173.010 174.700 -0.320 0.000 1.405 226 T CA -0.869 61.004 62.100 -0.378 0.000 1.016 226 T CB 1.417 69.770 68.868 -0.857 0.000 1.352 226 T HN 0.482 nan 8.240 nan 0.000 0.498 227 N N 1.601 120.071 118.700 -0.383 0.000 2.509 227 N HA 0.525 5.280 4.740 0.026 0.000 0.287 227 N C -0.932 174.421 175.510 -0.261 0.000 1.121 227 N CA -0.189 52.696 53.050 -0.274 0.000 0.977 227 N CB 1.709 40.007 38.487 -0.315 0.000 1.167 227 N HN 0.585 nan 8.380 nan 0.000 0.476 228 T N 1.182 115.619 114.554 -0.194 0.000 2.879 228 T HA 0.277 4.642 4.350 0.026 0.000 0.290 228 T C -0.690 173.756 174.700 -0.424 0.000 0.993 228 T CA -0.906 60.947 62.100 -0.412 0.000 0.975 228 T CB 1.557 70.083 68.868 -0.570 0.000 0.981 228 T HN 0.391 nan 8.240 nan 0.000 0.439 229 E N 2.884 122.755 120.200 -0.549 0.000 2.210 229 E HA 0.463 4.829 4.350 0.026 0.000 0.266 229 E C -1.361 174.847 176.600 -0.654 0.000 0.883 229 E CA -0.889 55.264 56.400 -0.411 0.000 0.761 229 E CB 1.465 31.026 29.700 -0.232 0.000 1.156 229 E HN 0.407 nan 8.360 nan 0.000 0.412 230 F N 1.064 120.872 119.950 -0.237 0.000 2.420 230 F HA 0.427 4.969 4.527 0.025 0.000 0.342 230 F C 0.148 175.828 175.800 -0.200 0.000 1.113 230 F CA -0.856 57.013 58.000 -0.219 0.000 1.059 230 F CB 1.638 40.555 39.000 -0.139 0.000 1.128 230 F HN 0.146 nan 8.300 nan 0.000 0.475 231 V N 2.095 121.920 119.914 -0.148 0.000 2.823 231 V HA 0.528 4.663 4.120 0.026 0.000 0.312 231 V C -0.773 175.351 176.094 0.051 0.000 1.072 231 V CA -1.062 61.156 62.300 -0.138 0.000 0.937 231 V CB 2.096 33.660 31.823 -0.431 0.000 1.013 231 V HN 0.774 nan 8.190 nan 0.000 0.430 232 E N 2.561 122.820 120.200 0.098 0.000 2.241 232 E HA 0.635 5.001 4.350 0.026 0.000 0.263 232 E C -1.643 175.026 176.600 0.114 0.000 0.882 232 E CA -0.740 55.739 56.400 0.132 0.000 0.769 232 E CB 2.174 31.919 29.700 0.075 0.000 1.185 232 E HN 0.331 nan 8.360 nan 0.000 0.415 233 V N 5.573 125.578 119.914 0.152 0.000 2.508 233 V HA 0.046 4.181 4.120 0.026 0.000 0.281 233 V C 1.065 177.181 176.094 0.036 0.000 1.041 233 V CA -0.066 62.294 62.300 0.100 0.000 1.016 233 V CB 0.724 32.600 31.823 0.090 0.000 0.984 233 V HN 0.835 nan 8.190 nan 0.000 0.478 234 L N 3.552 124.769 121.223 -0.011 0.000 2.357 234 L HA 0.228 4.584 4.340 0.026 0.000 0.211 234 L C 0.949 177.854 176.870 0.058 0.000 1.075 234 L CA 0.725 55.551 54.840 -0.023 0.000 0.830 234 L CB 0.388 42.327 42.059 -0.201 0.000 0.996 234 L HN 0.859 nan 8.230 nan 0.000 0.467 235 S N -1.973 113.781 115.700 0.090 0.000 2.636 235 S HA 0.305 4.790 4.470 0.026 0.000 0.266 235 S C 0.042 174.699 174.600 0.095 0.000 1.147 235 S CA -0.891 57.369 58.200 0.100 0.000 0.815 235 S CB 1.203 64.483 63.200 0.134 0.000 1.119 235 S HN 0.030 nan 8.310 nan 0.000 0.470 236 R N 0.742 121.285 120.500 0.073 0.000 2.339 236 R HA 0.094 4.449 4.340 0.026 0.000 0.199 236 R C 0.858 177.209 176.300 0.084 0.000 1.018 236 R CA 1.041 57.180 56.100 0.064 0.000 1.036 236 R CB -0.295 30.031 30.300 0.043 0.000 0.899 236 R HN 0.781 nan 8.270 nan 0.000 0.473 237 S N -1.698 114.068 115.700 0.109 0.000 3.009 237 S HA 0.089 4.575 4.470 0.026 0.000 0.254 237 S C -0.523 174.184 174.600 0.178 0.000 1.004 237 S CA -0.692 57.576 58.200 0.114 0.000 1.119 237 S CB 0.267 63.511 63.200 0.074 0.000 1.075 237 S HN 0.246 nan 8.310 nan 0.000 0.618 238 H N 0.793 119.898 119.070 0.057 0.000 3.181 238 H HA 0.665 5.237 4.556 0.026 0.000 0.331 238 H C -1.572 173.798 175.328 0.070 0.000 0.988 238 H CA -0.751 55.332 56.048 0.057 0.000 1.449 238 H CB 0.665 30.456 29.762 0.048 0.000 1.749 238 H HN 0.328 nan 8.280 nan 0.000 0.501 239 L N 3.975 125.243 121.223 0.076 0.000 2.362 239 L HA 0.535 4.891 4.340 0.026 0.000 0.271 239 L C -0.211 176.619 176.870 -0.067 0.000 1.002 239 L CA -0.939 53.904 54.840 0.004 0.000 0.818 239 L CB 2.363 44.480 42.059 0.096 0.000 1.298 239 L HN 0.403 nan 8.230 nan 0.000 0.420 240 K N 3.265 123.621 120.400 -0.073 0.000 2.259 240 K HA 0.808 5.144 4.320 0.026 0.000 0.252 240 K C -1.081 175.514 176.600 -0.008 0.000 0.936 240 K CA -0.615 55.639 56.287 -0.055 0.000 0.810 240 K CB 1.838 34.292 32.500 -0.076 0.000 1.143 240 K HN 0.626 nan 8.250 nan 0.000 0.427 241 M N 0.745 120.347 119.600 0.004 0.000 2.721 241 M HA 0.572 5.068 4.480 0.026 0.000 0.271 241 M C -1.595 174.727 176.300 0.037 0.000 1.259 241 M CA -0.674 54.634 55.300 0.013 0.000 0.835 241 M CB 1.983 34.572 32.600 -0.019 0.000 1.689 241 M HN 0.433 nan 8.290 nan 0.000 0.470 242 R N 0.282 120.828 120.500 0.077 0.000 2.740 242 R HA 0.921 5.277 4.340 0.026 0.000 0.273 242 R C -1.925 174.475 176.300 0.166 0.000 0.998 242 R CA -1.121 55.039 56.100 0.100 0.000 0.900 242 R CB 2.848 33.197 30.300 0.082 0.000 1.223 242 R HN 0.769 nan 8.270 nan 0.000 0.466 243 V N 2.170 122.170 119.914 0.144 0.000 2.925 243 V HA 0.573 4.708 4.120 0.026 0.000 0.311 243 V C -1.695 174.515 176.094 0.194 0.000 1.104 243 V CA -0.646 61.741 62.300 0.145 0.000 0.954 243 V CB 2.471 34.315 31.823 0.034 0.000 1.022 243 V HN 0.818 nan 8.190 nan 0.000 0.427 244 W N 6.500 127.827 121.300 0.045 0.000 2.338 244 W HA 0.537 5.213 4.660 0.027 0.000 0.315 244 W C -0.447 176.049 176.519 -0.039 0.000 1.005 244 W CA -0.494 56.865 57.345 0.023 0.000 1.380 244 W CB 1.467 30.971 29.460 0.074 0.000 1.235 244 W HN 0.737 nan 8.180 nan 0.000 0.409 245 E N 3.287 123.216 120.200 -0.452 0.000 2.349 245 E HA 0.134 4.500 4.350 0.026 0.000 0.265 245 E C 0.074 176.443 176.600 -0.385 0.000 1.064 245 E CA -0.592 55.611 56.400 -0.328 0.000 0.886 245 E CB 1.550 31.097 29.700 -0.255 0.000 1.036 245 E HN 0.312 nan 8.360 nan 0.000 0.413 246 R N 0.838 121.201 120.500 -0.229 0.000 2.449 246 R HA 0.080 4.436 4.340 0.026 0.000 0.296 246 R C 0.702 176.906 176.300 -0.160 0.000 1.047 246 R CA 0.963 56.955 56.100 -0.179 0.000 1.018 246 R CB -0.049 30.155 30.300 -0.161 0.000 0.962 246 R HN 0.806 nan 8.270 nan 0.000 0.428 247 G N 2.462 111.188 108.800 -0.123 0.000 2.212 247 G HA2 -0.358 3.617 3.960 0.026 0.000 0.267 247 G HA3 -0.358 3.617 3.960 0.026 0.000 0.267 247 G C 0.401 175.227 174.900 -0.124 0.000 1.002 247 G CA 0.618 45.672 45.100 -0.077 0.000 0.729 247 G HN 0.863 nan 8.290 nan 0.000 0.517 248 A N -1.923 120.749 122.820 -0.247 0.000 2.591 248 A HA 0.700 5.036 4.320 0.026 0.000 0.204 248 A C 2.092 179.414 177.584 -0.437 0.000 1.410 248 A CA 1.561 53.443 52.037 -0.258 0.000 1.065 248 A CB 0.098 18.981 19.000 -0.194 0.000 1.362 248 A HN 2.488 nan 8.150 nan 0.000 0.566 249 G N -0.018 108.292 108.800 -0.817 0.000 2.553 249 G HA2 0.268 4.244 3.960 0.026 0.000 0.242 249 G HA3 0.268 4.244 3.960 0.026 0.000 0.242 249 G C 0.408 174.646 174.900 -1.103 0.000 1.277 249 G CA -0.177 44.029 45.100 -1.490 0.000 0.910 249 G HN 1.827 nan 8.290 nan 0.000 0.576 250 A N 1.021 123.455 122.820 -0.643 0.000 2.527 250 A HA 0.704 5.040 4.320 0.026 0.000 0.313 250 A C 0.958 178.466 177.584 -0.126 0.000 1.410 250 A CA 1.260 53.217 52.037 -0.134 0.000 1.060 250 A CB -0.694 18.404 19.000 0.164 0.000 1.137 250 A HN 2.129 nan 8.150 nan 0.000 0.542 251 T N -0.128 114.347 114.554 -0.132 0.000 2.897 251 T HA 0.517 4.883 4.350 0.026 0.000 0.278 251 T C 0.984 175.653 174.700 -0.052 0.000 0.981 251 T CA -0.718 61.318 62.100 -0.107 0.000 0.973 251 T CB 0.679 69.474 68.868 -0.122 0.000 1.092 251 T HN 0.292 nan 8.240 nan 0.000 0.543 252 L N 0.354 121.548 121.223 -0.048 0.000 2.492 252 L HA 0.433 4.788 4.340 0.026 0.000 0.223 252 L C 1.108 177.982 176.870 0.007 0.000 1.132 252 L CA 0.328 55.157 54.840 -0.019 0.000 0.850 252 L CB -0.441 41.602 42.059 -0.028 0.000 0.966 252 L HN 0.958 nan 8.230 nan 0.000 0.454 253 A N -1.563 121.263 122.820 0.010 0.000 2.583 253 A HA 0.516 4.851 4.320 0.026 0.000 0.292 253 A C -1.816 175.793 177.584 0.042 0.000 1.045 253 A CA -0.583 51.474 52.037 0.034 0.000 0.672 253 A CB 1.288 20.325 19.000 0.061 0.000 1.283 253 A HN -0.081 nan 8.150 nan 0.000 0.419 254 C N 1.197 120.520 119.300 0.038 0.000 2.620 254 C HA 0.614 5.089 4.460 0.026 0.000 0.356 254 C C 1.490 176.490 174.990 0.017 0.000 1.082 254 C CA 0.289 59.334 59.018 0.044 0.000 1.293 254 C CB 0.369 28.128 27.740 0.033 0.000 1.836 254 C HN 1.626 nan 8.230 nan 0.000 0.453 255 G N 2.872 111.689 108.800 0.028 0.000 2.404 255 G HA2 -0.160 3.816 3.960 0.026 0.000 0.215 255 G HA3 -0.160 3.816 3.960 0.026 0.000 0.215 255 G C 1.578 176.438 174.900 -0.067 0.000 1.174 255 G CA 1.896 46.991 45.100 -0.008 0.000 0.780 255 G HN 0.916 nan 8.290 nan 0.000 0.537 256 T N -1.048 113.468 114.554 -0.064 0.000 2.867 256 T HA 0.074 4.439 4.350 0.026 0.000 0.268 256 T C 2.410 176.854 174.700 -0.428 0.000 1.057 256 T CA 1.544 63.554 62.100 -0.150 0.000 1.136 256 T CB -0.471 68.416 68.868 0.032 0.000 0.874 256 T HN 0.242 nan 8.240 nan 0.000 0.466 257 G N 1.157 109.784 108.800 -0.288 0.000 2.408 257 G HA2 0.134 4.110 3.960 0.026 0.000 0.217 257 G HA3 0.134 4.110 3.960 0.026 0.000 0.217 257 G C 1.874 176.602 174.900 -0.286 0.000 1.150 257 G CA 0.616 45.488 45.100 -0.380 0.000 0.776 257 G HN 0.710 nan 8.290 nan 0.000 0.542 258 A N -0.108 122.612 122.820 -0.167 0.000 1.930 258 A HA -0.018 4.318 4.320 0.026 0.000 0.217 258 A C 2.542 180.047 177.584 -0.132 0.000 1.175 258 A CA 1.668 53.640 52.037 -0.108 0.000 0.627 258 A CB -0.843 18.131 19.000 -0.044 0.000 0.815 258 A HN 0.410 nan 8.150 nan 0.000 0.443 259 C N -1.112 118.079 119.300 -0.183 0.000 2.453 259 C HA 0.110 4.586 4.460 0.026 0.000 0.277 259 C C 3.319 178.143 174.990 -0.277 0.000 1.262 259 C CA 0.721 59.621 59.018 -0.197 0.000 1.718 259 C CB -1.252 26.362 27.740 -0.210 0.000 2.031 259 C HN 0.705 nan 8.230 nan 0.000 0.480 260 A N 1.425 124.017 122.820 -0.380 0.000 1.902 260 A HA -0.100 4.235 4.320 0.026 0.000 0.217 260 A C 1.998 179.429 177.584 -0.255 0.000 1.181 260 A CA 2.019 53.826 52.037 -0.383 0.000 0.623 260 A CB -0.631 18.026 19.000 -0.572 0.000 0.818 260 A HN 0.679 nan 8.150 nan 0.000 0.443 261 L N -2.114 118.980 121.223 -0.214 0.000 2.217 261 L HA 0.041 4.396 4.340 0.026 0.000 0.211 261 L C 1.952 178.821 176.870 -0.002 0.000 1.107 261 L CA 1.394 56.160 54.840 -0.123 0.000 0.783 261 L CB -1.097 40.868 42.059 -0.156 0.000 0.919 261 L HN 0.005 nan 8.230 nan 0.000 0.442 262 V N -0.443 119.452 119.914 -0.032 0.000 2.379 262 V HA -0.176 3.960 4.120 0.026 0.000 0.245 262 V C 2.635 178.748 176.094 0.032 0.000 1.044 262 V CA 1.518 63.846 62.300 0.046 0.000 1.036 262 V CB -0.140 31.712 31.823 0.049 0.000 0.664 262 V HN 0.368 nan 8.190 nan 0.000 0.453 263 V N 0.458 120.270 119.914 -0.169 0.000 2.287 263 V HA -0.288 3.848 4.120 0.026 0.000 0.248 263 V C 2.712 178.751 176.094 -0.093 0.000 1.053 263 V CA 2.209 64.272 62.300 -0.393 0.000 1.027 263 V CB -1.079 30.308 31.823 -0.728 0.000 0.646 263 V HN 0.566 nan 8.190 nan 0.000 0.447 264 A N -0.199 122.611 122.820 -0.016 0.000 1.902 264 A HA -0.092 4.243 4.320 0.026 0.000 0.217 264 A C 2.422 180.142 177.584 0.227 0.000 1.181 264 A CA 2.013 54.126 52.037 0.127 0.000 0.623 264 A CB -0.782 18.314 19.000 0.161 0.000 0.818 264 A HN 0.578 nan 8.150 nan 0.000 0.443 265 A N -0.559 122.435 122.820 0.289 0.000 1.902 265 A HA -0.007 4.328 4.320 0.026 0.000 0.217 265 A C 2.239 179.865 177.584 0.071 0.000 1.181 265 A CA 1.848 53.987 52.037 0.172 0.000 0.623 265 A CB -0.878 18.266 19.000 0.240 0.000 0.818 265 A HN 0.374 nan 8.150 nan 0.000 0.443 266 V N 0.088 120.100 119.914 0.163 0.000 2.270 266 V HA -0.238 3.897 4.120 0.026 0.000 0.245 266 V C 2.552 178.746 176.094 0.167 0.000 1.043 266 V CA 1.882 64.302 62.300 0.200 0.000 1.014 266 V CB -0.782 31.284 31.823 0.404 0.000 0.645 266 V HN 0.575 nan 8.190 nan 0.000 0.447 267 L N -0.257 121.085 121.223 0.198 0.000 2.079 267 L HA -0.209 4.146 4.340 0.026 0.000 0.210 267 L C 2.348 179.263 176.870 0.076 0.000 1.081 267 L CA 1.662 56.594 54.840 0.153 0.000 0.752 267 L CB -0.532 41.614 42.059 0.146 0.000 0.896 267 L HN 0.419 nan 8.230 nan 0.000 0.433 268 E N -0.370 119.848 120.200 0.030 0.000 2.489 268 E HA 0.031 4.397 4.350 0.026 0.000 0.193 268 E C 1.199 177.755 176.600 -0.072 0.000 1.057 268 E CA 0.426 56.800 56.400 -0.043 0.000 0.866 268 E CB 0.197 29.811 29.700 -0.145 0.000 0.916 268 E HN 0.544 nan 8.360 nan 0.000 0.500 269 G N 2.121 110.901 108.800 -0.033 0.000 2.198 269 G HA2 -0.351 3.625 3.960 0.026 0.000 0.260 269 G HA3 -0.351 3.625 3.960 0.026 0.000 0.260 269 G C 0.774 175.633 174.900 -0.068 0.000 1.025 269 G CA 0.583 45.664 45.100 -0.031 0.000 0.769 269 G HN 0.283 nan 8.290 nan 0.000 0.507 270 R N -0.460 119.965 120.500 -0.125 0.000 2.265 270 R HA 0.576 4.932 4.340 0.026 0.000 0.194 270 R C 1.190 177.455 176.300 -0.059 0.000 0.931 270 R CA 1.084 57.091 56.100 -0.155 0.000 1.032 270 R CB 0.464 30.537 30.300 -0.378 0.000 0.980 270 R HN 0.783 nan 8.270 nan 0.000 0.497 271 A N 0.232 123.047 122.820 -0.008 0.000 2.588 271 A HA 0.422 4.757 4.320 0.026 0.000 0.290 271 A C -1.541 176.083 177.584 0.067 0.000 1.136 271 A CA -0.957 51.107 52.037 0.045 0.000 0.681 271 A CB 1.262 20.311 19.000 0.081 0.000 1.282 271 A HN -0.090 nan 8.150 nan 0.000 0.421 272 D N -0.415 120.031 120.400 0.076 0.000 2.423 272 D HA 0.360 5.016 4.640 0.026 0.000 0.255 272 D C 0.875 177.246 176.300 0.118 0.000 1.174 272 D CA -0.415 53.632 54.000 0.078 0.000 1.008 272 D CB 0.733 41.568 40.800 0.058 0.000 1.101 272 D HN 0.520 nan 8.370 nan 0.000 0.516 273 R N -0.262 120.307 120.500 0.114 0.000 2.235 273 R HA -0.047 4.308 4.340 0.026 0.000 0.213 273 R C 0.646 177.050 176.300 0.174 0.000 1.059 273 R CA 0.715 56.920 56.100 0.175 0.000 0.997 273 R CB 0.134 30.491 30.300 0.096 0.000 0.884 273 R HN 0.172 nan 8.270 nan 0.000 0.462 274 K N 0.560 121.032 120.400 0.119 0.000 2.307 274 K HA 0.302 4.638 4.320 0.026 0.000 0.263 274 K C -1.511 175.149 176.600 0.100 0.000 0.973 274 K CA -0.450 55.901 56.287 0.108 0.000 0.846 274 K CB 1.210 33.755 32.500 0.074 0.000 1.100 274 K HN -0.048 nan 8.250 nan 0.000 0.438 275 C N 1.826 121.190 119.300 0.107 0.000 3.090 275 C HA 0.514 4.989 4.460 0.026 0.000 0.305 275 C C -0.713 174.340 174.990 0.105 0.000 1.292 275 C CA -0.728 58.357 59.018 0.111 0.000 1.482 275 C CB 2.317 30.134 27.740 0.128 0.000 1.897 275 C HN 0.800 nan 8.230 nan 0.000 0.469 276 T N 1.888 116.517 114.554 0.125 0.000 2.749 276 T HA 0.534 4.899 4.350 0.026 0.000 0.287 276 T C -0.460 174.362 174.700 0.203 0.000 0.970 276 T CA -0.152 62.023 62.100 0.125 0.000 0.980 276 T CB 0.854 69.753 68.868 0.052 0.000 0.924 276 T HN 0.434 nan 8.240 nan 0.000 0.456 277 V N 4.154 124.152 119.914 0.140 0.000 2.398 277 V HA 0.344 4.479 4.120 0.026 0.000 0.286 277 V C -0.334 175.827 176.094 0.112 0.000 1.026 277 V CA -0.940 61.431 62.300 0.117 0.000 0.868 277 V CB 1.726 33.588 31.823 0.065 0.000 0.982 277 V HN 0.788 nan 8.190 nan 0.000 0.443 278 D N 5.018 125.479 120.400 0.102 0.000 2.359 278 D HA 0.557 5.212 4.640 0.026 0.000 0.230 278 D C -0.435 175.895 176.300 0.050 0.000 1.118 278 D CA -0.079 53.974 54.000 0.089 0.000 0.844 278 D CB 1.792 42.646 40.800 0.090 0.000 1.059 278 D HN 0.207 nan 8.370 nan 0.000 0.493 279 L N 3.585 124.838 121.223 0.050 0.000 2.332 279 L HA 0.383 4.739 4.340 0.026 0.000 0.269 279 L C -1.315 175.577 176.870 0.037 0.000 1.016 279 L CA -1.762 53.101 54.840 0.038 0.000 0.809 279 L CB 0.866 42.947 42.059 0.037 0.000 1.280 279 L HN 0.090 nan 8.230 nan 0.000 0.447 280 P HA -0.187 nan 4.420 nan 0.000 0.218 280 P C 1.197 178.511 177.300 0.023 0.000 1.154 280 P CA 1.619 64.732 63.100 0.023 0.000 0.872 280 P CB 0.193 31.903 31.700 0.016 0.000 0.790 281 G N -2.464 106.353 108.800 0.028 0.000 2.880 281 G HA2 0.406 4.382 3.960 0.026 0.000 0.209 281 G HA3 0.406 4.382 3.960 0.026 0.000 0.209 281 G C 0.591 175.523 174.900 0.053 0.000 1.157 281 G CA 0.557 45.676 45.100 0.032 0.000 0.779 281 G HN 0.635 nan 8.290 nan 0.000 0.539 282 G N -0.698 108.136 108.800 0.057 0.000 2.356 282 G HA2 0.386 4.362 3.960 0.026 0.000 0.288 282 G HA3 0.386 4.362 3.960 0.026 0.000 0.288 282 G C -3.498 171.445 174.900 0.070 0.000 1.302 282 G CA -0.498 44.641 45.100 0.066 0.000 0.887 282 G HN 0.082 nan 8.290 nan 0.000 0.521 283 P HA 0.742 nan 4.420 nan 0.000 0.287 283 P C -0.938 176.405 177.300 0.070 0.000 1.279 283 P CA -0.602 62.545 63.100 0.079 0.000 0.867 283 P CB 2.328 34.077 31.700 0.082 0.000 1.127 284 L N 1.127 122.392 121.223 0.071 0.000 2.388 284 L HA 0.433 4.788 4.340 0.026 0.000 0.264 284 L C 0.125 177.035 176.870 0.066 0.000 0.998 284 L CA -0.849 54.029 54.840 0.063 0.000 0.817 284 L CB 2.432 44.523 42.059 0.054 0.000 1.338 284 L HN 0.230 nan 8.230 nan 0.000 0.414 285 E N 3.612 123.851 120.200 0.065 0.000 2.134 285 E HA 0.487 4.852 4.350 0.026 0.000 0.278 285 E C -0.894 175.756 176.600 0.083 0.000 0.959 285 E CA -0.471 55.970 56.400 0.069 0.000 0.783 285 E CB 2.155 31.891 29.700 0.060 0.000 1.095 285 E HN 0.238 nan 8.360 nan 0.000 0.399 286 I N 1.686 122.310 120.570 0.091 0.000 2.569 286 I HA 0.367 4.553 4.170 0.026 0.000 0.296 286 I C 0.049 176.252 176.117 0.142 0.000 1.028 286 I CA -0.666 60.698 61.300 0.106 0.000 1.082 286 I CB 1.864 39.908 38.000 0.074 0.000 1.264 286 I HN 0.487 nan 8.210 nan 0.000 0.429 287 E N 5.134 125.453 120.200 0.199 0.000 2.274 287 E HA 0.207 4.573 4.350 0.026 0.000 0.269 287 E C -2.004 174.816 176.600 0.366 0.000 0.891 287 E CA -0.585 55.962 56.400 0.245 0.000 0.784 287 E CB 1.758 31.580 29.700 0.205 0.000 1.225 287 E HN 0.508 nan 8.360 nan 0.000 0.412 288 W N 7.282 128.649 121.300 0.112 0.000 2.295 288 W HA 0.352 5.028 4.660 0.026 0.000 0.333 288 W C -0.827 175.764 176.519 0.119 0.000 0.990 288 W CA -1.387 56.019 57.345 0.101 0.000 1.453 288 W CB 0.541 30.035 29.460 0.056 0.000 1.263 288 W HN 0.291 nan 8.180 nan 0.000 0.380 289 K N 4.673 125.243 120.400 0.285 0.000 2.402 289 K HA -0.089 4.246 4.320 0.026 0.000 0.285 289 K C 1.150 177.685 176.600 -0.109 0.000 1.054 289 K CA 0.144 56.496 56.287 0.109 0.000 1.001 289 K CB 1.017 33.671 32.500 0.257 0.000 0.946 289 K HN 0.695 nan 8.250 nan 0.000 0.473 290 Q N 2.300 121.971 119.800 -0.215 0.000 2.291 290 Q HA -0.165 4.190 4.340 0.026 0.000 0.205 290 Q C 0.389 176.314 176.000 -0.125 0.000 0.970 290 Q CA 1.410 57.043 55.803 -0.283 0.000 0.876 290 Q CB 0.365 28.953 28.738 -0.250 0.000 0.935 290 Q HN 0.446 nan 8.270 nan 0.000 0.455 291 E N 1.165 121.331 120.200 -0.056 0.000 2.110 291 E HA -0.175 4.190 4.350 0.026 0.000 0.193 291 E C 0.591 177.200 176.600 0.015 0.000 0.988 291 E CA 1.685 58.074 56.400 -0.019 0.000 0.804 291 E CB 0.128 29.822 29.700 -0.010 0.000 0.745 291 E HN 0.665 nan 8.360 nan 0.000 0.458 292 D N -2.817 117.623 120.400 0.068 0.000 2.538 292 D HA 0.069 4.724 4.640 0.026 0.000 0.241 292 D C 0.168 176.630 176.300 0.270 0.000 1.297 292 D CA -0.010 54.068 54.000 0.130 0.000 0.804 292 D CB -0.740 40.103 40.800 0.070 0.000 1.122 292 D HN 0.151 nan 8.370 nan 0.000 0.519 293 N N -0.650 118.158 118.700 0.180 0.000 2.900 293 N HA -0.243 4.512 4.740 0.026 0.000 0.240 293 N C -0.785 174.980 175.510 0.425 0.000 0.953 293 N CA 0.576 53.778 53.050 0.253 0.000 0.950 293 N CB -0.986 37.641 38.487 0.233 0.000 1.102 293 N HN 0.325 nan 8.380 nan 0.000 0.593 294 H N 0.532 119.725 119.070 0.206 0.000 2.607 294 H HA 0.494 5.066 4.556 0.026 0.000 0.367 294 H C 0.358 175.753 175.328 0.111 0.000 1.181 294 H CA 0.635 56.721 56.048 0.064 0.000 1.402 294 H CB 0.670 30.366 29.762 -0.111 0.000 1.474 294 H HN 0.122 nan 8.280 nan 0.000 0.596 295 I N 2.462 122.989 120.570 -0.071 0.000 2.474 295 I HA 0.230 4.416 4.170 0.026 0.000 0.294 295 I C -0.958 174.993 176.117 -0.275 0.000 1.005 295 I CA -0.676 60.614 61.300 -0.016 0.000 1.113 295 I CB 1.130 39.075 38.000 -0.093 0.000 1.289 295 I HN 0.426 nan 8.210 nan 0.000 0.436 296 Y N 5.886 126.254 120.300 0.114 0.000 2.393 296 Y HA 0.587 5.152 4.550 0.026 0.000 0.341 296 Y C -0.012 175.921 175.900 0.054 0.000 0.988 296 Y CA -0.797 57.350 58.100 0.079 0.000 1.078 296 Y CB 1.991 40.498 38.460 0.079 0.000 1.203 296 Y HN 0.418 nan 8.280 nan 0.000 0.453 297 M N 3.258 122.948 119.600 0.151 0.000 2.259 297 M HA 0.583 5.079 4.480 0.026 0.000 0.304 297 M C -1.684 174.674 176.300 0.097 0.000 1.019 297 M CA -0.201 55.155 55.300 0.094 0.000 0.922 297 M CB 1.447 34.068 32.600 0.035 0.000 1.600 297 M HN 0.685 nan 8.290 nan 0.000 0.433 298 T N 3.631 118.237 114.554 0.087 0.000 2.792 298 T HA 0.853 5.219 4.350 0.026 0.000 0.280 298 T C -0.211 174.527 174.700 0.063 0.000 0.990 298 T CA -0.565 61.580 62.100 0.075 0.000 0.960 298 T CB 1.643 70.552 68.868 0.069 0.000 0.939 298 T HN 0.915 nan 8.240 nan 0.000 0.439 299 G N 3.272 112.108 108.800 0.060 0.000 2.600 299 G HA2 0.743 4.718 3.960 0.026 0.000 0.293 299 G HA3 0.743 4.718 3.960 0.026 0.000 0.293 299 G C -3.314 171.619 174.900 0.056 0.000 1.408 299 G CA -1.127 44.008 45.100 0.058 0.000 0.782 299 G HN 0.467 nan 8.290 nan 0.000 0.482 300 P HA 0.663 nan 4.420 nan 0.000 0.284 300 P C -0.870 176.448 177.300 0.031 0.000 1.292 300 P CA -0.356 62.771 63.100 0.045 0.000 0.800 300 P CB 2.172 33.900 31.700 0.046 0.000 1.188 301 A N 0.074 122.900 122.820 0.010 0.000 2.532 301 A HA 0.595 4.931 4.320 0.026 0.000 0.296 301 A C -1.310 176.279 177.584 0.008 0.000 1.058 301 A CA -0.455 51.583 52.037 0.000 0.000 0.729 301 A CB 1.243 20.266 19.000 0.038 0.000 1.285 301 A HN 0.426 nan 8.150 nan 0.000 0.396 302 E N 0.544 120.698 120.200 -0.078 0.000 2.331 302 E HA 0.624 4.990 4.350 0.026 0.000 0.275 302 E C -0.410 176.126 176.600 -0.106 0.000 0.895 302 E CA -0.469 55.893 56.400 -0.063 0.000 0.753 302 E CB 2.296 31.890 29.700 -0.177 0.000 1.216 302 E HN 1.057 nan 8.360 nan 0.000 0.434 303 A N 1.519 124.179 122.820 -0.268 0.000 2.340 303 A HA 0.459 4.795 4.320 0.026 0.000 0.268 303 A C 0.690 178.092 177.584 -0.304 0.000 1.100 303 A CA -0.254 51.329 52.037 -0.757 0.000 0.803 303 A CB 0.553 19.145 19.000 -0.681 0.000 1.043 303 A HN 0.374 nan 8.150 nan 0.000 0.488 304 V N 0.584 120.328 119.914 -0.283 0.000 3.058 304 V HA 0.324 4.459 4.120 0.026 0.000 0.233 304 V C 0.098 176.219 176.094 0.044 0.000 1.255 304 V CA 1.424 63.706 62.300 -0.030 0.000 1.267 304 V CB -0.656 31.233 31.823 0.109 0.000 1.049 304 V HN 1.062 nan 8.190 nan 0.000 0.486 305 F N -0.780 119.064 119.950 -0.176 0.000 2.858 305 F HA 0.721 5.259 4.527 0.018 0.000 0.319 305 F C -1.597 174.070 175.800 -0.221 0.000 1.166 305 F CA -1.843 55.988 58.000 -0.282 0.000 0.899 305 F CB 1.192 40.055 39.000 -0.227 0.000 1.332 305 F HN 0.098 nan 8.300 nan 0.000 0.461 306 Y N -0.535 119.785 120.300 0.033 0.000 2.597 306 Y HA 1.020 5.582 4.550 0.020 0.000 0.340 306 Y C -0.319 175.453 175.900 -0.213 0.000 1.097 306 Y CA -1.450 56.478 58.100 -0.286 0.000 1.037 306 Y CB 1.513 39.836 38.460 -0.228 0.000 1.305 306 Y HN 1.367 nan 8.280 nan 0.000 0.463 307 G N -0.180 108.381 108.800 -0.398 0.000 2.348 307 G HA2 0.516 4.492 3.960 0.026 0.000 0.296 307 G HA3 0.516 4.492 3.960 0.026 0.000 0.296 307 G C -1.927 172.829 174.900 -0.239 0.000 1.258 307 G CA -0.999 43.982 45.100 -0.199 0.000 0.868 307 G HN 0.737 nan 8.290 nan 0.000 0.488 308 S N -0.375 115.369 115.700 0.074 0.000 2.647 308 S HA 0.778 5.263 4.470 0.026 0.000 0.300 308 S C 0.082 174.823 174.600 0.235 0.000 1.129 308 S CA 0.048 58.330 58.200 0.136 0.000 1.029 308 S CB 1.380 64.627 63.200 0.079 0.000 1.007 308 S HN 1.417 nan 8.310 nan 0.000 0.484 309 A N 3.211 126.217 122.820 0.309 0.000 2.306 309 A HA 0.809 5.144 4.320 0.026 0.000 0.330 309 A C -0.426 177.209 177.584 0.085 0.000 1.146 309 A CA -0.742 51.419 52.037 0.208 0.000 0.827 309 A CB 0.394 19.484 19.000 0.150 0.000 1.178 309 A HN 0.824 nan 8.150 nan 0.000 0.490 310 L N 2.106 123.369 121.223 0.067 0.000 2.305 310 L HA 0.414 4.769 4.340 0.026 0.000 0.281 310 L C -0.195 176.696 176.870 0.036 0.000 1.085 310 L CA -0.147 54.718 54.840 0.043 0.000 0.813 310 L CB 0.534 42.620 42.059 0.044 0.000 1.157 310 L HN 0.596 nan 8.230 nan 0.000 0.436 311 L N 0.000 121.241 121.223 0.030 0.000 2.949 311 L HA 0.000 4.355 4.340 0.026 0.000 0.249 311 L CA 0.000 54.858 54.840 0.030 0.000 0.813 311 L CB 0.000 42.080 42.059 0.035 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502