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 3aec_1_B DATA FIRST_RESID 9 DATA SEQUENCE PRIKKFAIYR WDPDKTGDKP HMQTYEIDLN NCGPMVLDAL IKIKNEIDST DATA SEQUENCE LTFRRSCREG ICGSCAMNIN GGNTLACTRR IDTNLDKVSK IYPLPHMYVI DATA SEQUENCE KDLVPDLSNF YAQYKSIEPY LKKKDESQEG KQQYLQSIEE REKLDGLYEC DATA SEQUENCE ILCACCSTSC PSYWWNGDKY LGPAVLMQAY RWMIDSRDDF TEERLAKLQD DATA SEQUENCE PFSLYRCHTI MNCTGTCPKG LNPGKAIAEI KKMMATYKE 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.307 177.300 0.012 0.000 1.155 9 P CA 0.000 63.108 63.100 0.013 0.000 0.800 9 P CB 0.000 31.708 31.700 0.013 0.000 0.726 10 R N 1.632 122.141 120.500 0.015 0.000 2.443 10 R HA 0.473 4.812 4.340 -0.001 0.000 0.287 10 R C -0.389 175.922 176.300 0.019 0.000 1.425 10 R CA -0.383 55.724 56.100 0.012 0.000 1.300 10 R CB 0.630 30.937 30.300 0.011 0.000 1.129 10 R HN 0.381 nan 8.270 nan 0.000 0.577 11 I N 2.468 123.047 120.570 0.015 0.000 2.396 11 I HA 0.147 4.316 4.170 -0.001 0.000 0.289 11 I C 0.343 176.460 176.117 -0.001 0.000 1.056 11 I CA -0.303 61.011 61.300 0.023 0.000 1.365 11 I CB 0.645 38.659 38.000 0.024 0.000 1.407 11 I HN 0.119 nan 8.210 nan 0.000 0.509 12 K N 6.803 127.205 120.400 0.005 0.000 2.138 12 K HA 0.437 4.757 4.320 -0.001 0.000 0.263 12 K C -0.922 175.595 176.600 -0.138 0.000 0.965 12 K CA -0.596 55.626 56.287 -0.109 0.000 0.868 12 K CB 1.070 33.474 32.500 -0.160 0.000 1.083 12 K HN 0.335 nan 8.250 nan 0.000 0.443 13 K N 3.100 123.348 120.400 -0.255 0.000 2.183 13 K HA 0.368 4.687 4.320 -0.001 0.000 0.274 13 K C -1.000 175.380 176.600 -0.366 0.000 1.009 13 K CA -0.336 55.847 56.287 -0.174 0.000 0.888 13 K CB 0.850 33.286 32.500 -0.108 0.000 1.078 13 K HN 0.337 nan 8.250 nan 0.000 0.459 14 F N 1.312 121.286 119.950 0.040 0.000 2.477 14 F HA 0.395 4.921 4.527 -0.001 0.000 0.335 14 F C -0.052 175.773 175.800 0.042 0.000 1.130 14 F CA -0.892 57.131 58.000 0.039 0.000 0.948 14 F CB 1.908 40.939 39.000 0.051 0.000 1.154 14 F HN 0.498 nan 8.300 nan 0.000 0.439 15 A N 5.939 128.850 122.820 0.152 0.000 2.253 15 A HA 0.791 5.110 4.320 -0.001 0.000 0.316 15 A C -0.657 176.925 177.584 -0.004 0.000 1.327 15 A CA -0.395 51.673 52.037 0.051 0.000 0.917 15 A CB -0.023 18.977 19.000 0.000 0.000 1.162 15 A HN 0.743 nan 8.150 nan 0.000 0.535 16 I N 2.140 122.715 120.570 0.008 0.000 2.465 16 I HA 0.205 4.374 4.170 -0.001 0.000 0.291 16 I C -0.530 175.534 176.117 -0.089 0.000 1.014 16 I CA -0.825 60.454 61.300 -0.035 0.000 1.093 16 I CB 1.741 39.779 38.000 0.063 0.000 1.267 16 I HN 0.732 nan 8.210 nan 0.000 0.431 17 Y N 6.918 127.052 120.300 -0.277 0.000 2.526 17 Y HA 0.242 4.791 4.550 -0.001 0.000 0.330 17 Y C -0.239 175.618 175.900 -0.071 0.000 1.156 17 Y CA 0.269 58.254 58.100 -0.192 0.000 1.419 17 Y CB 0.302 38.668 38.460 -0.156 0.000 1.250 17 Y HN 0.422 nan 8.280 nan 0.000 0.540 18 R N 5.761 125.951 120.500 -0.516 0.000 2.574 18 R HA 0.218 4.558 4.340 -0.001 0.000 0.288 18 R C -2.207 173.943 176.300 -0.250 0.000 1.004 18 R CA -0.858 55.060 56.100 -0.304 0.000 0.895 18 R CB 1.642 31.754 30.300 -0.313 0.000 1.191 18 R HN 0.919 nan 8.270 nan 0.000 0.444 19 W N 3.269 124.453 121.300 -0.194 0.000 2.934 19 W HA 0.222 4.881 4.660 -0.001 0.000 0.333 19 W C -1.392 175.142 176.519 0.025 0.000 1.035 19 W CA -0.591 56.715 57.345 -0.066 0.000 1.256 19 W CB 1.294 30.733 29.460 -0.034 0.000 1.306 19 W HN 0.443 nan 8.180 nan 0.000 0.430 20 D N 7.611 127.676 120.400 -0.559 0.000 2.317 20 D HA 0.369 5.008 4.640 -0.001 0.000 0.234 20 D C -1.176 174.502 176.300 -1.037 0.000 1.112 20 D CA -2.175 51.475 54.000 -0.582 0.000 0.840 20 D CB 2.294 42.927 40.800 -0.278 0.000 1.078 20 D HN 0.145 nan 8.370 nan 0.000 0.486 21 P HA 0.015 nan 4.420 nan 0.000 0.229 21 P C -0.384 176.687 177.300 -0.382 0.000 1.160 21 P CA 0.486 63.044 63.100 -0.904 0.000 0.777 21 P CB 0.459 31.851 31.700 -0.514 0.000 0.814 22 D N 0.476 120.703 120.400 -0.290 0.000 3.179 22 D HA 0.121 4.761 4.640 -0.001 0.000 0.267 22 D C 0.765 176.979 176.300 -0.144 0.000 1.348 22 D CA 0.106 54.010 54.000 -0.160 0.000 0.897 22 D CB 0.412 41.145 40.800 -0.111 0.000 1.062 22 D HN 0.224 nan 8.370 nan 0.000 0.494 23 K N 0.038 120.342 120.400 -0.161 0.000 2.582 23 K HA 0.020 4.339 4.320 -0.001 0.000 0.204 23 K C -0.713 175.842 176.600 -0.074 0.000 1.221 23 K CA -0.052 56.164 56.287 -0.118 0.000 1.048 23 K CB 0.753 33.164 32.500 -0.149 0.000 1.011 23 K HN -0.070 nan 8.250 nan 0.000 0.597 24 T N 0.930 115.450 114.554 -0.057 0.000 1.654 24 T HA -0.138 4.212 4.350 -0.001 0.000 0.631 24 T C 0.404 175.109 174.700 0.010 0.000 0.940 24 T CA 0.924 63.015 62.100 -0.014 0.000 3.353 24 T CB -1.286 67.575 68.868 -0.012 0.000 1.933 24 T HN 0.689 nan 8.240 nan 0.000 0.395 25 G N 2.161 110.990 108.800 0.050 0.000 2.295 25 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.287 25 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.287 25 G C -0.288 174.669 174.900 0.094 0.000 1.055 25 G CA 0.301 45.452 45.100 0.084 0.000 0.922 25 G HN 1.146 nan 8.290 nan 0.000 0.503 26 D N 0.464 120.929 120.400 0.107 0.000 2.264 26 D HA 0.493 5.133 4.640 -0.001 0.000 0.250 26 D C 0.926 177.426 176.300 0.333 0.000 1.113 26 D CA -0.392 53.672 54.000 0.107 0.000 0.871 26 D CB 0.464 41.228 40.800 -0.061 0.000 1.167 26 D HN 0.617 nan 8.370 nan 0.000 0.447 27 K N 3.254 123.793 120.400 0.231 0.000 2.143 27 K HA 0.543 4.863 4.320 -0.001 0.000 0.272 27 K C -2.456 174.341 176.600 0.329 0.000 1.001 27 K CA -1.786 54.651 56.287 0.250 0.000 0.915 27 K CB 1.065 33.633 32.500 0.114 0.000 1.047 27 K HN 0.190 nan 8.250 nan 0.000 0.458 28 P HA -0.015 nan 4.420 nan 0.000 0.271 28 P C -1.108 176.243 177.300 0.086 0.000 1.226 28 P CA 0.355 63.529 63.100 0.122 0.000 0.765 28 P CB 0.388 32.044 31.700 -0.074 0.000 0.835 29 H N 2.118 121.092 119.070 -0.160 0.000 2.985 29 H HA 0.469 5.024 4.556 -0.001 0.000 0.360 29 H C -0.825 174.422 175.328 -0.135 0.000 1.221 29 H CA -1.167 54.823 56.048 -0.097 0.000 1.121 29 H CB 0.716 30.456 29.762 -0.038 0.000 1.854 29 H HN 0.121 nan 8.280 nan 0.000 0.551 30 M N 1.294 120.806 119.600 -0.146 0.000 2.288 30 M HA 0.326 4.806 4.480 -0.001 0.000 0.334 30 M C -0.084 176.082 176.300 -0.224 0.000 1.150 30 M CA -0.151 55.038 55.300 -0.186 0.000 1.118 30 M CB 1.107 33.678 32.600 -0.050 0.000 1.501 30 M HN 0.752 nan 8.290 nan 0.000 0.462 31 Q N 0.371 120.054 119.800 -0.195 0.000 2.331 31 Q HA 0.478 4.818 4.340 -0.001 0.000 0.272 31 Q C -1.404 174.477 176.000 -0.198 0.000 1.062 31 Q CA -0.412 55.264 55.803 -0.212 0.000 0.806 31 Q CB 2.166 30.755 28.738 -0.248 0.000 1.312 31 Q HN 0.754 nan 8.270 nan 0.000 0.431 32 T N 2.560 116.946 114.554 -0.280 0.000 2.875 32 T HA 0.513 4.863 4.350 -0.001 0.000 0.284 32 T C -1.179 173.281 174.700 -0.401 0.000 0.995 32 T CA -0.161 61.827 62.100 -0.186 0.000 1.060 32 T CB 0.425 69.232 68.868 -0.101 0.000 0.967 32 T HN 0.358 nan 8.240 nan 0.000 0.476 33 Y N 0.565 120.911 120.300 0.077 0.000 2.442 33 Y HA 0.357 4.907 4.550 -0.001 0.000 0.344 33 Y C 0.146 176.124 175.900 0.130 0.000 0.976 33 Y CA -1.191 56.961 58.100 0.086 0.000 1.040 33 Y CB 1.749 40.247 38.460 0.063 0.000 1.228 33 Y HN 0.485 nan 8.280 nan 0.000 0.451 34 E N 4.546 124.888 120.200 0.236 0.000 2.109 34 E HA 0.399 4.749 4.350 -0.001 0.000 0.278 34 E C -0.906 175.800 176.600 0.177 0.000 0.954 34 E CA -0.297 56.202 56.400 0.166 0.000 0.779 34 E CB 1.886 31.641 29.700 0.091 0.000 1.093 34 E HN 0.389 nan 8.360 nan 0.000 0.401 35 I N 2.399 123.088 120.570 0.198 0.000 2.499 35 I HA 0.129 4.298 4.170 -0.001 0.000 0.288 35 I C -0.248 175.948 176.117 0.133 0.000 1.048 35 I CA -0.928 60.475 61.300 0.172 0.000 1.062 35 I CB 2.015 40.148 38.000 0.223 0.000 1.238 35 I HN 0.378 nan 8.210 nan 0.000 0.426 36 D N 5.629 126.080 120.400 0.086 0.000 2.308 36 D HA 0.242 4.882 4.640 -0.001 0.000 0.251 36 D C 0.776 177.114 176.300 0.065 0.000 1.127 36 D CA 0.043 54.080 54.000 0.063 0.000 0.876 36 D CB 1.165 41.991 40.800 0.043 0.000 1.176 36 D HN 0.441 nan 8.370 nan 0.000 0.446 37 L N 3.140 124.398 121.223 0.059 0.000 2.558 37 L HA 0.119 4.458 4.340 -0.001 0.000 0.225 37 L C 1.625 178.518 176.870 0.038 0.000 1.128 37 L CA 0.146 55.021 54.840 0.058 0.000 0.868 37 L CB -0.285 41.808 42.059 0.057 0.000 1.006 37 L HN 0.465 nan 8.230 nan 0.000 0.454 38 N N 1.047 119.765 118.700 0.030 0.000 2.106 38 N HA -0.148 4.591 4.740 -0.001 0.000 0.188 38 N C 0.554 176.076 175.510 0.020 0.000 1.029 38 N CA 1.301 54.364 53.050 0.022 0.000 0.848 38 N CB -0.049 38.449 38.487 0.018 0.000 1.007 38 N HN 0.423 nan 8.380 nan 0.000 0.423 39 N N 0.002 118.714 118.700 0.021 0.000 2.714 39 N HA 0.196 4.936 4.740 -0.001 0.000 0.298 39 N C -1.329 174.191 175.510 0.017 0.000 1.298 39 N CA -0.425 52.635 53.050 0.017 0.000 1.007 39 N CB 0.321 38.816 38.487 0.015 0.000 1.318 39 N HN 0.114 nan 8.380 nan 0.000 0.516 40 C N -0.418 118.894 119.300 0.020 0.000 2.888 40 C HA 0.863 5.322 4.460 -0.001 0.000 0.308 40 C C 0.863 175.864 174.990 0.018 0.000 1.213 40 C CA -0.564 58.465 59.018 0.018 0.000 1.461 40 C CB 0.799 28.558 27.740 0.031 0.000 1.934 40 C HN 0.605 nan 8.230 nan 0.000 0.474 41 G N 3.842 112.647 108.800 0.009 0.000 2.636 41 G HA2 0.411 4.370 3.960 -0.001 0.000 0.246 41 G HA3 0.411 4.370 3.960 -0.001 0.000 0.246 41 G C -1.701 173.210 174.900 0.018 0.000 1.216 41 G CA -0.460 44.645 45.100 0.009 0.000 0.854 41 G HN 0.659 nan 8.290 nan 0.000 0.572 42 P HA 0.021 nan 4.420 nan 0.000 0.225 42 P C 0.655 177.972 177.300 0.028 0.000 1.156 42 P CA 0.800 63.915 63.100 0.025 0.000 0.787 42 P CB 0.212 31.922 31.700 0.018 0.000 0.802 43 M N -1.275 118.334 119.600 0.015 0.000 2.368 43 M HA 0.106 4.585 4.480 -0.001 0.000 0.311 43 M C 1.534 177.830 176.300 -0.006 0.000 1.168 43 M CA -0.734 54.572 55.300 0.009 0.000 1.044 43 M CB 0.713 33.312 32.600 -0.001 0.000 1.506 43 M HN -0.329 nan 8.290 nan 0.000 0.475 44 V N 1.272 121.179 119.914 -0.012 0.000 2.427 44 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 44 V C 2.084 178.077 176.094 -0.167 0.000 1.051 44 V CA 1.190 63.454 62.300 -0.059 0.000 1.048 44 V CB -0.808 31.001 31.823 -0.024 0.000 0.666 44 V HN 0.751 nan 8.190 nan 0.000 0.456 45 L N 0.437 121.590 121.223 -0.116 0.000 2.083 45 L HA -0.153 4.187 4.340 -0.001 0.000 0.209 45 L C 2.131 178.938 176.870 -0.106 0.000 1.083 45 L CA 1.933 56.700 54.840 -0.122 0.000 0.752 45 L CB -0.811 41.233 42.059 -0.025 0.000 0.899 45 L HN 0.308 nan 8.230 nan 0.000 0.433 46 D N -0.281 120.074 120.400 -0.074 0.000 2.144 46 D HA -0.166 4.473 4.640 -0.001 0.000 0.199 46 D C 2.109 178.342 176.300 -0.112 0.000 0.984 46 D CA 1.457 55.422 54.000 -0.058 0.000 0.834 46 D CB 0.007 40.790 40.800 -0.029 0.000 0.955 46 D HN 0.514 nan 8.370 nan 0.000 0.465 47 A N 0.592 123.297 122.820 -0.193 0.000 1.929 47 A HA -0.044 4.276 4.320 -0.001 0.000 0.216 47 A C 2.386 179.701 177.584 -0.449 0.000 1.176 47 A CA 0.549 52.385 52.037 -0.336 0.000 0.628 47 A CB -0.607 18.069 19.000 -0.539 0.000 0.816 47 A HN 0.150 nan 8.150 nan 0.000 0.444 48 L N -0.253 120.682 121.223 -0.481 0.000 2.093 48 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 48 L C 2.336 179.028 176.870 -0.297 0.000 1.085 48 L CA 0.675 55.158 54.840 -0.596 0.000 0.755 48 L CB -0.357 41.127 42.059 -0.958 0.000 0.904 48 L HN 0.303 nan 8.230 nan 0.000 0.435 49 I N 0.113 120.636 120.570 -0.078 0.000 2.252 49 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 49 I C 2.539 178.653 176.117 -0.005 0.000 1.102 49 I CA 1.446 62.804 61.300 0.098 0.000 1.385 49 I CB -0.787 37.263 38.000 0.084 0.000 1.064 49 I HN 0.324 nan 8.210 nan 0.000 0.414 50 K N 1.216 121.569 120.400 -0.077 0.000 2.026 50 K HA -0.207 4.112 4.320 -0.001 0.000 0.208 50 K C 2.157 178.704 176.600 -0.088 0.000 1.048 50 K CA 1.789 58.033 56.287 -0.072 0.000 0.929 50 K CB -0.146 32.308 32.500 -0.077 0.000 0.713 50 K HN 0.356 nan 8.250 nan 0.000 0.439 51 I N -0.493 119.974 120.570 -0.172 0.000 2.439 51 I HA -0.121 4.048 4.170 -0.001 0.000 0.251 51 I C 1.997 178.020 176.117 -0.157 0.000 1.139 51 I CA 1.410 62.578 61.300 -0.219 0.000 1.438 51 I CB -0.247 37.454 38.000 -0.499 0.000 1.085 51 I HN -0.054 nan 8.210 nan 0.000 0.427 52 K N 1.489 121.836 120.400 -0.088 0.000 2.057 52 K HA -0.120 4.200 4.320 -0.001 0.000 0.207 52 K C 1.618 178.214 176.600 -0.007 0.000 1.049 52 K CA 1.868 58.158 56.287 0.004 0.000 0.931 52 K CB -0.304 32.286 32.500 0.151 0.000 0.714 52 K HN 0.383 nan 8.250 nan 0.000 0.440 53 N N -0.075 118.620 118.700 -0.010 0.000 2.353 53 N HA 0.035 4.774 4.740 -0.001 0.000 0.185 53 N C 0.414 175.920 175.510 -0.007 0.000 1.098 53 N CA 0.551 53.596 53.050 -0.008 0.000 0.872 53 N CB 0.706 39.190 38.487 -0.005 0.000 0.970 53 N HN 0.409 nan 8.380 nan 0.000 0.467 54 E N -1.005 119.188 120.200 -0.011 0.000 3.441 54 E HA 0.214 4.563 4.350 -0.001 0.000 0.195 54 E C 1.138 177.748 176.600 0.017 0.000 1.172 54 E CA -0.292 56.110 56.400 0.003 0.000 1.457 54 E CB 0.556 30.258 29.700 0.004 0.000 1.388 54 E HN -0.042 nan 8.360 nan 0.000 0.551 55 I N 1.113 121.694 120.570 0.018 0.000 2.206 55 I HA 0.034 4.203 4.170 -0.001 0.000 0.239 55 I C 0.408 176.579 176.117 0.089 0.000 1.078 55 I CA 1.234 62.578 61.300 0.074 0.000 1.367 55 I CB -0.500 37.587 38.000 0.144 0.000 1.078 55 I HN 0.070 nan 8.210 nan 0.000 0.413 56 D N -0.361 120.067 120.400 0.047 0.000 2.763 56 D HA 0.184 4.823 4.640 -0.001 0.000 0.235 56 D C 0.160 176.464 176.300 0.007 0.000 1.334 56 D CA -0.128 53.912 54.000 0.067 0.000 0.950 56 D CB 1.236 42.157 40.800 0.203 0.000 1.433 56 D HN 0.014 nan 8.370 nan 0.000 0.580 57 S N 1.184 116.893 115.700 0.015 0.000 2.679 57 S HA 0.079 4.548 4.470 -0.001 0.000 0.233 57 S C 0.980 175.585 174.600 0.008 0.000 0.951 57 S CA -0.318 57.885 58.200 0.004 0.000 0.973 57 S CB 0.120 63.318 63.200 -0.004 0.000 0.778 57 S HN 0.410 nan 8.310 nan 0.000 0.477 58 T N 1.555 116.124 114.554 0.025 0.000 3.057 58 T HA 0.240 4.589 4.350 -0.001 0.000 0.254 58 T C 0.397 175.121 174.700 0.040 0.000 1.094 58 T CA -0.286 61.830 62.100 0.026 0.000 1.088 58 T CB -0.217 68.672 68.868 0.035 0.000 0.934 58 T HN 0.375 nan 8.240 nan 0.000 0.497 59 L N 3.337 124.591 121.223 0.052 0.000 2.477 59 L HA 0.222 4.561 4.340 -0.001 0.000 0.272 59 L C -0.414 176.550 176.870 0.158 0.000 1.157 59 L CA 0.879 55.778 54.840 0.098 0.000 0.889 59 L CB 0.143 42.228 42.059 0.044 0.000 1.158 59 L HN -0.062 nan 8.230 nan 0.000 0.473 60 T N 7.164 121.819 114.554 0.169 0.000 2.833 60 T HA 0.608 4.958 4.350 -0.001 0.000 0.297 60 T C -0.811 174.009 174.700 0.200 0.000 1.015 60 T CA -0.140 62.015 62.100 0.093 0.000 0.963 60 T CB 0.176 69.072 68.868 0.048 0.000 0.955 60 T HN 0.420 nan 8.240 nan 0.000 0.449 61 F N -0.113 119.835 119.950 -0.004 0.000 2.626 61 F HA 0.704 5.231 4.527 -0.001 0.000 0.311 61 F C -0.515 175.285 175.800 0.000 0.000 1.088 61 F CA -1.698 56.303 58.000 0.000 0.000 0.949 61 F CB 1.275 40.262 39.000 -0.021 0.000 1.322 61 F HN 0.139 nan 8.300 nan 0.000 0.461 62 R N 2.483 123.066 120.500 0.138 0.000 2.390 62 R HA 0.560 4.900 4.340 -0.001 0.000 0.291 62 R C -0.332 176.028 176.300 0.100 0.000 1.070 62 R CA -0.748 55.383 56.100 0.051 0.000 1.014 62 R CB 0.995 31.342 30.300 0.078 0.000 1.007 62 R HN 0.841 nan 8.270 nan 0.000 0.466 63 R N 0.583 121.086 120.500 0.004 0.000 2.710 63 R HA 0.455 4.794 4.340 -0.001 0.000 0.270 63 R C -1.090 175.214 176.300 0.007 0.000 1.021 63 R CA -0.621 55.504 56.100 0.041 0.000 0.889 63 R CB 1.761 32.089 30.300 0.046 0.000 1.243 63 R HN 0.639 nan 8.270 nan 0.000 0.464 64 S N -0.233 115.481 115.700 0.022 0.000 6.155 64 S HA -0.016 4.453 4.470 -0.001 0.000 0.106 64 S C 1.324 175.933 174.600 0.014 0.000 1.181 64 S CA 0.541 58.746 58.200 0.010 0.000 1.352 64 S CB -0.880 62.327 63.200 0.011 0.000 2.017 64 S HN 0.848 nan 8.310 nan 0.000 0.611 65 C N 4.641 123.952 119.300 0.018 0.000 2.468 65 C HA 0.397 4.857 4.460 -0.001 0.000 0.277 65 C C 1.414 176.414 174.990 0.016 0.000 1.400 65 C CA 1.026 60.054 59.018 0.016 0.000 1.770 65 C CB -1.914 25.836 27.740 0.016 0.000 1.905 65 C HN 0.924 nan 8.230 nan 0.000 0.519 66 R N 0.928 121.440 120.500 0.022 0.000 3.358 66 R HA -0.287 4.053 4.340 -0.001 0.000 0.248 66 R C 0.407 176.716 176.300 0.014 0.000 0.981 66 R CA 1.635 57.747 56.100 0.020 0.000 0.662 66 R CB -2.673 27.639 30.300 0.021 0.000 1.037 66 R HN 0.835 nan 8.270 nan 0.000 0.460 67 E N -0.638 119.570 120.200 0.012 0.000 2.603 67 E HA 0.143 4.493 4.350 -0.001 0.000 0.218 67 E C 0.823 177.427 176.600 0.007 0.000 0.878 67 E CA 0.361 56.767 56.400 0.009 0.000 1.348 67 E CB 0.724 30.430 29.700 0.010 0.000 1.318 67 E HN 0.591 nan 8.360 nan 0.000 0.673 68 G N 1.974 110.778 108.800 0.007 0.000 2.248 68 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.252 68 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.252 68 G C 0.294 175.194 174.900 -0.000 0.000 1.085 68 G CA 0.543 45.644 45.100 0.003 0.000 0.845 68 G HN 0.314 nan 8.290 nan 0.000 0.494 69 I N -3.427 117.147 120.570 0.006 0.000 4.620 69 I HA 0.270 4.439 4.170 -0.001 0.000 0.347 69 I C 1.850 177.975 176.117 0.014 0.000 1.302 69 I CA 0.283 61.587 61.300 0.006 0.000 1.277 69 I CB -0.523 37.482 38.000 0.009 0.000 1.566 69 I HN 0.492 nan 8.210 nan 0.000 0.547 70 C N 0.075 119.385 119.300 0.018 0.000 2.609 70 C HA 0.772 5.231 4.460 -0.001 0.000 0.305 70 C C 1.942 176.951 174.990 0.031 0.000 1.319 70 C CA 0.314 59.347 59.018 0.025 0.000 1.793 70 C CB -0.127 27.627 27.740 0.024 0.000 2.260 70 C HN 0.951 nan 8.230 nan 0.000 0.535 71 G N 1.308 110.123 108.800 0.025 0.000 2.147 71 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.244 71 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.244 71 G C 0.804 175.723 174.900 0.032 0.000 1.005 71 G CA 0.736 45.849 45.100 0.022 0.000 0.713 71 G HN 0.604 nan 8.290 nan 0.000 0.515 72 S N -0.674 115.051 115.700 0.042 0.000 2.362 72 S HA -0.072 4.397 4.470 -0.001 0.000 0.221 72 S C 2.288 176.925 174.600 0.061 0.000 1.032 72 S CA 1.274 59.507 58.200 0.055 0.000 0.973 72 S CB -0.267 62.965 63.200 0.053 0.000 0.849 72 S HN 1.474 nan 8.310 nan 0.000 0.465 73 C N 3.048 122.384 119.300 0.061 0.000 2.842 73 C HA 0.754 5.213 4.460 -0.001 0.000 0.472 73 C C 0.785 175.790 174.990 0.026 0.000 1.272 73 C CA -1.887 57.172 59.018 0.068 0.000 1.549 73 C CB -2.543 25.237 27.740 0.068 0.000 1.870 73 C HN 0.357 nan 8.230 nan 0.000 0.613 74 A N 2.921 125.749 122.820 0.013 0.000 2.354 74 A HA 0.782 5.102 4.320 -0.001 0.000 0.281 74 A C -0.025 177.549 177.584 -0.018 0.000 1.174 74 A CA -0.083 51.942 52.037 -0.019 0.000 0.828 74 A CB 0.087 19.054 19.000 -0.056 0.000 1.099 74 A HN 1.016 nan 8.150 nan 0.000 0.516 75 M N 1.422 121.011 119.600 -0.019 0.000 2.949 75 M HA 0.407 4.887 4.480 -0.001 0.000 0.270 75 M C -1.199 175.102 176.300 0.001 0.000 1.221 75 M CA -0.866 54.427 55.300 -0.012 0.000 0.818 75 M CB 1.601 34.195 32.600 -0.010 0.000 1.635 75 M HN 0.452 nan 8.290 nan 0.000 0.492 76 N N 2.155 120.869 118.700 0.024 0.000 2.469 76 N HA 0.297 5.037 4.740 -0.001 0.000 0.239 76 N C -1.541 174.024 175.510 0.092 0.000 1.053 76 N CA -0.213 52.870 53.050 0.054 0.000 0.937 76 N CB 0.559 39.079 38.487 0.055 0.000 1.163 76 N HN 0.595 nan 8.380 nan 0.000 0.509 77 I N 3.616 124.225 120.570 0.065 0.000 2.297 77 I HA 0.150 4.319 4.170 -0.001 0.000 0.291 77 I C 0.491 176.656 176.117 0.080 0.000 1.033 77 I CA -0.337 61.008 61.300 0.074 0.000 1.253 77 I CB 0.187 38.217 38.000 0.049 0.000 1.396 77 I HN 0.511 nan 8.210 nan 0.000 0.476 78 N N 5.178 123.944 118.700 0.111 0.000 2.721 78 N HA -0.201 4.539 4.740 -0.001 0.000 0.249 78 N C 0.963 176.515 175.510 0.069 0.000 1.072 78 N CA 1.171 54.276 53.050 0.093 0.000 0.710 78 N CB -1.044 37.478 38.487 0.060 0.000 0.993 78 N HN 1.111 nan 8.380 nan 0.000 0.547 79 G N -1.987 106.854 108.800 0.069 0.000 2.149 79 G HA2 0.034 3.993 3.960 -0.001 0.000 0.235 79 G HA3 0.034 3.993 3.960 -0.001 0.000 0.235 79 G C 0.223 175.144 174.900 0.035 0.000 1.018 79 G CA 0.399 45.518 45.100 0.032 0.000 0.728 79 G HN 1.083 nan 8.290 nan 0.000 0.508 80 G N -0.424 108.399 108.800 0.039 0.000 2.711 80 G HA2 0.514 4.474 3.960 -0.001 0.000 0.288 80 G HA3 0.514 4.474 3.960 -0.001 0.000 0.288 80 G C -0.678 174.237 174.900 0.025 0.000 1.451 80 G CA -0.738 44.380 45.100 0.030 0.000 1.186 80 G HN 0.215 nan 8.290 nan 0.000 0.560 81 N N 2.277 120.987 118.700 0.018 0.000 2.402 81 N HA 0.313 5.052 4.740 -0.001 0.000 0.259 81 N C 0.384 175.887 175.510 -0.011 0.000 1.167 81 N CA 0.164 53.215 53.050 0.002 0.000 0.949 81 N CB 1.324 39.808 38.487 -0.006 0.000 1.212 81 N HN 0.723 nan 8.380 nan 0.000 0.493 82 T N -1.634 112.916 114.554 -0.008 0.000 2.831 82 T HA 0.570 4.919 4.350 -0.001 0.000 0.287 82 T C 0.145 174.838 174.700 -0.013 0.000 1.070 82 T CA -0.907 61.187 62.100 -0.011 0.000 1.010 82 T CB 1.025 69.891 68.868 -0.003 0.000 1.264 82 T HN 0.107 nan 8.240 nan 0.000 0.532 83 L N 1.291 122.507 121.223 -0.012 0.000 2.326 83 L HA 0.549 4.889 4.340 -0.001 0.000 0.278 83 L C 1.759 178.625 176.870 -0.007 0.000 1.092 83 L CA -0.807 54.028 54.840 -0.008 0.000 0.810 83 L CB 0.973 43.029 42.059 -0.006 0.000 1.153 83 L HN 1.027 nan 8.230 nan 0.000 0.439 84 A N 1.903 124.716 122.820 -0.010 0.000 1.929 84 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 84 A C 2.130 179.705 177.584 -0.016 0.000 1.176 84 A CA 1.522 53.544 52.037 -0.025 0.000 0.628 84 A CB -0.780 18.184 19.000 -0.059 0.000 0.816 84 A HN 0.998 nan 8.150 nan 0.000 0.444 85 C N -2.358 116.940 119.300 -0.003 0.000 2.481 85 C HA 0.108 4.567 4.460 -0.001 0.000 0.275 85 C C 2.369 177.361 174.990 0.002 0.000 1.419 85 C CA 1.142 60.161 59.018 0.002 0.000 1.773 85 C CB -1.503 26.244 27.740 0.012 0.000 1.862 85 C HN 0.449 nan 8.230 nan 0.000 0.530 86 T N 0.263 114.817 114.554 0.001 0.000 2.953 86 T HA 0.056 4.405 4.350 -0.001 0.000 0.247 86 T C 0.904 175.606 174.700 0.003 0.000 1.029 86 T CA 0.562 62.663 62.100 0.001 0.000 1.144 86 T CB -0.207 68.660 68.868 -0.003 0.000 0.870 86 T HN 0.481 nan 8.240 nan 0.000 0.446 87 R N 3.495 123.998 120.500 0.004 0.000 2.442 87 R HA 0.190 4.529 4.340 -0.001 0.000 0.291 87 R C 0.001 176.311 176.300 0.017 0.000 1.069 87 R CA -0.307 55.799 56.100 0.010 0.000 1.022 87 R CB 0.207 30.515 30.300 0.013 0.000 0.976 87 R HN 0.379 nan 8.270 nan 0.000 0.443 88 R N 4.347 124.860 120.500 0.021 0.000 2.536 88 R HA 0.427 4.766 4.340 -0.001 0.000 0.279 88 R C -0.307 176.019 176.300 0.044 0.000 1.001 88 R CA -0.814 55.304 56.100 0.030 0.000 1.027 88 R CB 0.723 31.036 30.300 0.023 0.000 1.096 88 R HN 0.472 nan 8.270 nan 0.000 0.502 89 I N 1.099 121.709 120.570 0.066 0.000 2.634 89 I HA 0.013 4.183 4.170 -0.001 0.000 0.284 89 I C 0.233 176.371 176.117 0.035 0.000 1.124 89 I CA -0.367 60.982 61.300 0.083 0.000 1.417 89 I CB 0.482 38.580 38.000 0.163 0.000 1.396 89 I HN 0.606 nan 8.210 nan 0.000 0.571 90 D N 3.771 124.176 120.400 0.008 0.000 2.371 90 D HA 0.012 4.651 4.640 -0.001 0.000 0.256 90 D C 1.322 177.606 176.300 -0.028 0.000 1.193 90 D CA -0.106 53.887 54.000 -0.012 0.000 0.881 90 D CB 1.062 41.849 40.800 -0.022 0.000 1.143 90 D HN 0.689 nan 8.370 nan 0.000 0.473 91 T N 1.028 115.573 114.554 -0.015 0.000 3.007 91 T HA -0.168 4.182 4.350 -0.001 0.000 0.270 91 T C 1.017 175.699 174.700 -0.030 0.000 1.107 91 T CA 0.025 62.115 62.100 -0.016 0.000 1.118 91 T CB -0.357 68.509 68.868 -0.005 0.000 0.889 91 T HN 0.328 nan 8.240 nan 0.000 0.506 92 N N 1.475 120.155 118.700 -0.033 0.000 2.412 92 N HA 0.104 4.843 4.740 -0.001 0.000 0.279 92 N C 0.732 176.208 175.510 -0.057 0.000 1.287 92 N CA -0.139 52.889 53.050 -0.037 0.000 0.948 92 N CB -0.154 38.315 38.487 -0.030 0.000 1.255 92 N HN 0.354 nan 8.380 nan 0.000 0.485 93 L N 1.616 122.807 121.223 -0.053 0.000 2.465 93 L HA -0.039 4.300 4.340 -0.001 0.000 0.224 93 L C 1.156 177.987 176.870 -0.064 0.000 1.145 93 L CA 0.522 55.322 54.840 -0.068 0.000 0.834 93 L CB -0.168 41.862 42.059 -0.048 0.000 0.944 93 L HN 0.522 nan 8.230 nan 0.000 0.451 94 D N 0.592 120.963 120.400 -0.048 0.000 2.264 94 D HA -0.053 4.587 4.640 -0.001 0.000 0.208 94 D C 0.750 177.023 176.300 -0.045 0.000 0.966 94 D CA 1.001 54.978 54.000 -0.039 0.000 0.864 94 D CB 0.192 40.975 40.800 -0.027 0.000 0.933 94 D HN 0.349 nan 8.370 nan 0.000 0.499 95 K N 0.679 121.044 120.400 -0.058 0.000 2.130 95 K HA 0.377 4.697 4.320 -0.001 0.000 0.268 95 K C -0.612 175.929 176.600 -0.099 0.000 0.983 95 K CA -0.519 55.732 56.287 -0.061 0.000 0.893 95 K CB 3.089 35.558 32.500 -0.051 0.000 1.066 95 K HN -0.220 nan 8.250 nan 0.000 0.450 96 V N 2.496 122.361 119.914 -0.083 0.000 2.370 96 V HA 0.157 4.276 4.120 -0.001 0.000 0.279 96 V C -0.585 175.451 176.094 -0.098 0.000 1.029 96 V CA -0.288 61.944 62.300 -0.113 0.000 0.870 96 V CB 1.468 33.253 31.823 -0.063 0.000 0.984 96 V HN 0.742 nan 8.190 nan 0.000 0.451 97 S N 6.978 122.570 115.700 -0.180 0.000 2.481 97 S HA 0.321 4.791 4.470 -0.001 0.000 0.276 97 S C -0.165 174.461 174.600 0.043 0.000 1.247 97 S CA -0.226 57.931 58.200 -0.071 0.000 1.053 97 S CB 0.166 63.300 63.200 -0.110 0.000 0.925 97 S HN 0.720 nan 8.310 nan 0.000 0.491 98 K N 2.960 123.403 120.400 0.072 0.000 2.248 98 K HA 0.406 4.726 4.320 -0.001 0.000 0.281 98 K C -0.972 175.672 176.600 0.073 0.000 1.054 98 K CA -0.329 56.005 56.287 0.079 0.000 0.903 98 K CB 0.787 33.420 32.500 0.221 0.000 1.077 98 K HN 0.395 nan 8.250 nan 0.000 0.474 99 I N 4.047 124.571 120.570 -0.076 0.000 2.382 99 I HA 0.262 4.431 4.170 -0.001 0.000 0.285 99 I C -0.955 175.030 176.117 -0.220 0.000 1.007 99 I CA -0.428 60.836 61.300 -0.059 0.000 1.142 99 I CB 0.633 38.609 38.000 -0.039 0.000 1.289 99 I HN 0.457 nan 8.210 nan 0.000 0.453 100 Y N 6.896 127.194 120.300 -0.003 0.000 2.562 100 Y HA 0.622 5.172 4.550 -0.001 0.000 0.343 100 Y C -2.213 173.607 175.900 -0.134 0.000 1.025 100 Y CA -2.308 55.744 58.100 -0.081 0.000 1.082 100 Y CB 1.625 40.009 38.460 -0.127 0.000 1.264 100 Y HN 0.351 nan 8.280 nan 0.000 0.478 101 P HA 0.108 nan 4.420 nan 0.000 0.274 101 P C -0.731 176.507 177.300 -0.104 0.000 1.256 101 P CA -0.342 62.696 63.100 -0.102 0.000 0.795 101 P CB 0.918 32.506 31.700 -0.187 0.000 1.038 102 L N 2.115 123.288 121.223 -0.083 0.000 2.660 102 L HA 0.036 4.375 4.340 -0.001 0.000 0.272 102 L C -1.544 175.257 176.870 -0.114 0.000 1.194 102 L CA -1.304 53.489 54.840 -0.079 0.000 0.945 102 L CB -0.971 41.038 42.059 -0.084 0.000 1.212 102 L HN 0.250 nan 8.230 nan 0.000 0.490 103 P HA -0.155 nan 4.420 nan 0.000 0.264 103 P C 0.162 177.280 177.300 -0.303 0.000 1.183 103 P CA 0.409 63.333 63.100 -0.294 0.000 0.763 103 P CB 0.300 31.805 31.700 -0.326 0.000 0.807 104 H N 1.516 120.252 119.070 -0.557 0.000 2.750 104 H HA -0.136 4.419 4.556 -0.001 0.000 0.327 104 H C -1.038 174.129 175.328 -0.267 0.000 1.199 104 H CA 0.704 56.461 56.048 -0.485 0.000 1.149 104 H CB -0.993 28.363 29.762 -0.677 0.000 1.543 104 H HN 0.383 nan 8.280 nan 0.000 0.427 105 M N 1.317 120.766 119.600 -0.253 0.000 2.501 105 M HA 0.153 4.632 4.480 -0.001 0.000 0.293 105 M C -0.231 175.927 176.300 -0.237 0.000 1.192 105 M CA -0.805 54.404 55.300 -0.152 0.000 0.886 105 M CB 1.665 34.244 32.600 -0.035 0.000 1.710 105 M HN 0.089 nan 8.290 nan 0.000 0.457 106 Y N 1.367 121.623 120.300 -0.072 0.000 2.605 106 Y HA 0.153 4.702 4.550 -0.001 0.000 0.336 106 Y C 0.555 176.427 175.900 -0.046 0.000 1.111 106 Y CA -0.088 57.963 58.100 -0.082 0.000 1.422 106 Y CB 0.109 38.545 38.460 -0.040 0.000 1.193 106 Y HN 0.247 nan 8.280 nan 0.000 0.526 107 V N 6.622 126.562 119.914 0.043 0.000 2.470 107 V HA -0.029 4.091 4.120 -0.001 0.000 0.276 107 V C 1.065 177.298 176.094 0.233 0.000 1.040 107 V CA 0.132 62.494 62.300 0.103 0.000 1.008 107 V CB 0.464 32.350 31.823 0.106 0.000 0.990 107 V HN 0.792 nan 8.190 nan 0.000 0.477 108 I N 2.818 123.563 120.570 0.291 0.000 2.339 108 I HA 0.158 4.327 4.170 -0.001 0.000 0.245 108 I C 0.994 177.387 176.117 0.460 0.000 1.096 108 I CA 0.887 62.397 61.300 0.350 0.000 1.408 108 I CB 0.084 38.214 38.000 0.216 0.000 1.092 108 I HN 0.580 nan 8.210 nan 0.000 0.423 109 K N 0.874 121.502 120.400 0.380 0.000 2.592 109 K HA 0.075 4.394 4.320 -0.001 0.000 0.259 109 K C -1.634 175.144 176.600 0.296 0.000 0.937 109 K CA -0.632 55.854 56.287 0.332 0.000 0.874 109 K CB 1.141 33.726 32.500 0.143 0.000 1.339 109 K HN 0.005 nan 8.250 nan 0.000 0.425 110 D N 5.282 125.880 120.400 0.330 0.000 3.323 110 D HA -0.210 4.429 4.640 -0.001 0.000 0.198 110 D C 0.532 176.990 176.300 0.263 0.000 1.187 110 D CA 1.837 56.010 54.000 0.287 0.000 0.932 110 D CB -0.601 40.305 40.800 0.177 0.000 0.814 110 D HN 0.775 nan 8.370 nan 0.000 0.397 111 L N -2.428 118.962 121.223 0.279 0.000 4.937 111 L HA -0.279 4.060 4.340 -0.001 0.000 0.422 111 L C 0.155 177.105 176.870 0.133 0.000 1.059 111 L CA 0.504 55.437 54.840 0.155 0.000 1.111 111 L CB -1.488 40.645 42.059 0.124 0.000 2.033 111 L HN 0.282 nan 8.230 nan 0.000 0.708 112 V N 1.165 121.175 119.914 0.159 0.000 2.311 112 V HA 0.441 4.561 4.120 -0.001 0.000 0.275 112 V C -1.876 174.289 176.094 0.117 0.000 1.022 112 V CA -1.143 61.236 62.300 0.132 0.000 0.830 112 V CB 1.341 33.246 31.823 0.137 0.000 1.012 112 V HN -0.116 nan 8.190 nan 0.000 0.452 113 P HA 0.294 nan 4.420 nan 0.000 0.287 113 P C -0.879 176.469 177.300 0.080 0.000 1.270 113 P CA -0.621 62.513 63.100 0.057 0.000 0.844 113 P CB 0.925 32.623 31.700 -0.003 0.000 1.068 114 D N 2.045 122.510 120.400 0.109 0.000 2.339 114 D HA 0.125 4.765 4.640 -0.001 0.000 0.241 114 D C 0.294 176.650 176.300 0.092 0.000 1.183 114 D CA 0.020 54.093 54.000 0.122 0.000 0.859 114 D CB 0.271 41.160 40.800 0.150 0.000 1.067 114 D HN 0.270 nan 8.370 nan 0.000 0.484 115 L N 2.719 123.969 121.223 0.044 0.000 2.818 115 L HA 0.079 4.418 4.340 -0.001 0.000 0.243 115 L C 2.068 178.891 176.870 -0.077 0.000 1.185 115 L CA -0.185 54.587 54.840 -0.114 0.000 0.988 115 L CB 0.203 41.999 42.059 -0.440 0.000 1.292 115 L HN 0.204 nan 8.230 nan 0.000 0.519 116 S N 0.587 116.367 115.700 0.132 0.000 2.383 116 S HA -0.201 4.268 4.470 -0.001 0.000 0.229 116 S C 1.767 176.475 174.600 0.181 0.000 1.030 116 S CA 1.911 60.241 58.200 0.216 0.000 1.002 116 S CB -0.216 63.085 63.200 0.168 0.000 0.829 116 S HN 0.551 nan 8.310 nan 0.000 0.467 117 N N 0.833 119.626 118.700 0.155 0.000 2.171 117 N HA -0.035 4.704 4.740 -0.001 0.000 0.184 117 N C 1.438 177.060 175.510 0.187 0.000 1.021 117 N CA 0.930 54.076 53.050 0.160 0.000 0.854 117 N CB -0.401 38.184 38.487 0.162 0.000 0.994 117 N HN 0.345 nan 8.380 nan 0.000 0.426 118 F N 0.075 120.037 119.950 0.020 0.000 2.134 118 F HA -0.151 4.375 4.527 -0.001 0.000 0.299 118 F C 1.369 177.173 175.800 0.008 0.000 1.097 118 F CA 1.430 59.415 58.000 -0.025 0.000 1.264 118 F CB -0.463 38.408 39.000 -0.216 0.000 1.001 118 F HN 0.076 nan 8.300 nan 0.000 0.479 119 Y N 0.184 120.556 120.300 0.120 0.000 2.263 119 Y HA 0.053 4.602 4.550 -0.001 0.000 0.292 119 Y C 2.584 178.520 175.900 0.059 0.000 1.130 119 Y CA 0.621 58.753 58.100 0.053 0.000 1.179 119 Y CB -1.568 36.981 38.460 0.149 0.000 0.998 119 Y HN 0.144 nan 8.280 nan 0.000 0.532 120 A N -0.032 122.910 122.820 0.204 0.000 1.969 120 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 120 A C 2.100 179.724 177.584 0.067 0.000 1.169 120 A CA 1.561 53.674 52.037 0.127 0.000 0.635 120 A CB -0.608 18.459 19.000 0.111 0.000 0.810 120 A HN 0.524 nan 8.150 nan 0.000 0.445 121 Q N -2.086 117.739 119.800 0.041 0.000 2.119 121 Q HA -0.178 4.162 4.340 -0.001 0.000 0.201 121 Q C 1.937 177.933 176.000 -0.007 0.000 0.972 121 Q CA 1.664 57.470 55.803 0.005 0.000 0.847 121 Q CB -0.322 28.413 28.738 -0.006 0.000 0.903 121 Q HN 0.830 nan 8.270 nan 0.000 0.433 122 Y N 1.450 121.654 120.300 -0.161 0.000 2.352 122 Y HA -0.147 4.402 4.550 -0.001 0.000 0.292 122 Y C 2.047 177.915 175.900 -0.054 0.000 1.136 122 Y CA 1.240 59.262 58.100 -0.130 0.000 1.227 122 Y CB 0.145 38.507 38.460 -0.163 0.000 0.991 122 Y HN -0.127 nan 8.280 nan 0.000 0.545 123 K N -0.372 119.998 120.400 -0.050 0.000 2.228 123 K HA -0.091 4.228 4.320 -0.001 0.000 0.202 123 K C 2.152 178.686 176.600 -0.110 0.000 1.051 123 K CA 1.171 57.402 56.287 -0.094 0.000 0.960 123 K CB -0.114 32.394 32.500 0.013 0.000 0.743 123 K HN 0.410 nan 8.250 nan 0.000 0.458 124 S N 0.615 116.265 115.700 -0.083 0.000 2.470 124 S HA -0.073 4.397 4.470 -0.001 0.000 0.225 124 S C 1.835 176.365 174.600 -0.117 0.000 1.006 124 S CA 0.563 58.721 58.200 -0.071 0.000 0.934 124 S CB -0.537 62.645 63.200 -0.030 0.000 0.778 124 S HN 0.496 nan 8.310 nan 0.000 0.517 125 I N -1.239 119.229 120.570 -0.170 0.000 3.578 125 I HA 0.325 4.494 4.170 -0.001 0.000 0.295 125 I C -0.306 175.603 176.117 -0.347 0.000 1.280 125 I CA -0.139 61.043 61.300 -0.196 0.000 1.347 125 I CB -0.795 37.124 38.000 -0.134 0.000 1.051 125 I HN 0.054 nan 8.210 nan 0.000 0.460 126 E N 1.942 121.876 120.200 -0.443 0.000 2.613 126 E HA -0.124 4.225 4.350 -0.001 0.000 0.161 126 E C -2.147 173.790 176.600 -1.106 0.000 1.664 126 E CA 0.087 56.021 56.400 -0.776 0.000 0.661 126 E CB -0.829 28.328 29.700 -0.905 0.000 1.098 126 E HN 0.438 nan 8.360 nan 0.000 0.364 127 P HA 0.049 nan 4.420 nan 0.000 0.218 127 P C -1.189 175.415 177.300 -1.161 0.000 1.793 127 P CA 0.323 62.812 63.100 -1.017 0.000 0.941 127 P CB -0.673 30.697 31.700 -0.549 0.000 1.919 128 Y N -2.205 117.243 120.300 -1.421 0.000 2.562 128 Y HA 0.515 5.064 4.550 -0.001 0.000 0.345 128 Y C -0.659 174.606 175.900 -1.058 0.000 1.045 128 Y CA -2.167 55.254 58.100 -1.132 0.000 1.028 128 Y CB 0.754 38.901 38.460 -0.520 0.000 1.297 128 Y HN -0.230 nan 8.280 nan 0.000 0.463 129 L N 3.762 124.759 121.223 -0.377 0.000 2.410 129 L HA 0.302 4.642 4.340 -0.001 0.000 0.273 129 L C -0.612 176.238 176.870 -0.033 0.000 1.144 129 L CA 0.146 54.976 54.840 -0.016 0.000 0.863 129 L CB 0.306 42.530 42.059 0.276 0.000 1.140 129 L HN 0.711 nan 8.230 nan 0.000 0.463 130 K N 5.630 125.964 120.400 -0.110 0.000 2.292 130 K HA 0.483 4.802 4.320 -0.001 0.000 0.257 130 K C -0.967 175.604 176.600 -0.049 0.000 0.940 130 K CA -0.962 55.192 56.287 -0.222 0.000 0.811 130 K CB 1.895 33.985 32.500 -0.683 0.000 1.120 130 K HN 0.430 nan 8.250 nan 0.000 0.428 131 K N 1.787 122.182 120.400 -0.009 0.000 2.350 131 K HA 0.330 4.650 4.320 -0.001 0.000 0.241 131 K C 0.500 177.228 176.600 0.213 0.000 0.994 131 K CA -0.812 55.533 56.287 0.097 0.000 0.839 131 K CB 1.695 34.205 32.500 0.016 0.000 1.244 131 K HN 0.263 nan 8.250 nan 0.000 0.443 132 K N 0.523 121.047 120.400 0.207 0.000 2.137 132 K HA 0.013 4.333 4.320 -0.001 0.000 0.202 132 K C -0.094 176.569 176.600 0.105 0.000 1.052 132 K CA 1.108 57.504 56.287 0.181 0.000 0.961 132 K CB 0.266 32.821 32.500 0.092 0.000 0.741 132 K HN 0.470 nan 8.250 nan 0.000 0.452 133 D N 1.784 122.229 120.400 0.075 0.000 2.557 133 D HA 0.075 4.714 4.640 -0.001 0.000 0.236 133 D C 0.078 176.424 176.300 0.077 0.000 1.154 133 D CA 0.072 54.111 54.000 0.065 0.000 0.985 133 D CB 0.634 41.467 40.800 0.055 0.000 1.010 133 D HN 0.109 nan 8.370 nan 0.000 0.516 134 E N -0.400 119.841 120.200 0.069 0.000 2.502 134 E HA -0.065 4.284 4.350 -0.001 0.000 0.194 134 E C 1.709 178.340 176.600 0.052 0.000 1.062 134 E CA 0.086 56.525 56.400 0.065 0.000 0.867 134 E CB 0.370 30.090 29.700 0.034 0.000 0.888 134 E HN 0.237 nan 8.360 nan 0.000 0.510 135 S N 0.188 115.917 115.700 0.048 0.000 2.461 135 S HA -0.038 4.431 4.470 -0.001 0.000 0.228 135 S C 1.637 176.260 174.600 0.039 0.000 1.005 135 S CA 0.371 58.591 58.200 0.035 0.000 0.942 135 S CB 0.226 63.444 63.200 0.029 0.000 0.776 135 S HN 0.085 nan 8.310 nan 0.000 0.514 136 Q N 1.604 121.440 119.800 0.060 0.000 2.188 136 Q HA 0.248 4.587 4.340 -0.001 0.000 0.212 136 Q C 0.022 176.066 176.000 0.073 0.000 0.846 136 Q CA 0.046 55.887 55.803 0.063 0.000 0.989 136 Q CB 0.373 29.156 28.738 0.075 0.000 1.114 136 Q HN 0.931 nan 8.270 nan 0.000 0.488 137 E N -1.247 118.997 120.200 0.074 0.000 2.319 137 E HA 0.462 4.812 4.350 -0.001 0.000 0.268 137 E C 0.443 177.028 176.600 -0.024 0.000 1.050 137 E CA -0.057 56.371 56.400 0.047 0.000 0.878 137 E CB 0.798 30.564 29.700 0.110 0.000 1.066 137 E HN 0.103 nan 8.360 nan 0.000 0.406 138 G N 2.238 110.984 108.800 -0.089 0.000 2.132 138 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.234 138 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.234 138 G C 0.415 175.272 174.900 -0.073 0.000 0.989 138 G CA 0.694 45.746 45.100 -0.080 0.000 0.676 138 G HN 0.708 nan 8.290 nan 0.000 0.522 139 K N -2.593 117.756 120.400 -0.085 0.000 2.631 139 K HA 0.346 4.665 4.320 -0.001 0.000 0.200 139 K C 0.339 176.896 176.600 -0.072 0.000 1.481 139 K CA -0.284 55.967 56.287 -0.061 0.000 1.087 139 K CB 0.516 32.997 32.500 -0.032 0.000 1.502 139 K HN 0.183 nan 8.250 nan 0.000 0.560 140 Q N 2.601 122.340 119.800 -0.102 0.000 2.321 140 Q HA 0.168 4.507 4.340 -0.001 0.000 0.270 140 Q C -1.259 174.624 176.000 -0.195 0.000 1.032 140 Q CA -0.357 55.389 55.803 -0.095 0.000 0.784 140 Q CB 2.385 31.105 28.738 -0.029 0.000 1.264 140 Q HN 0.358 nan 8.270 nan 0.000 0.448 141 Q N 1.804 121.511 119.800 -0.155 0.000 2.311 141 Q HA 0.180 4.520 4.340 -0.001 0.000 0.272 141 Q C -0.784 175.163 176.000 -0.088 0.000 1.012 141 Q CA 0.200 55.891 55.803 -0.187 0.000 0.891 141 Q CB 0.122 28.805 28.738 -0.092 0.000 1.201 141 Q HN 0.448 nan 8.270 nan 0.000 0.391 142 Y N 2.269 122.574 120.300 0.009 0.000 2.526 142 Y HA 0.097 4.647 4.550 -0.001 0.000 0.330 142 Y C 0.360 176.261 175.900 0.002 0.000 1.156 142 Y CA -0.834 57.272 58.100 0.010 0.000 1.419 142 Y CB 0.486 38.957 38.460 0.019 0.000 1.250 142 Y HN 0.474 nan 8.280 nan 0.000 0.540 143 L N 4.221 125.545 121.223 0.168 0.000 2.380 143 L HA 0.227 4.566 4.340 -0.001 0.000 0.273 143 L C -0.147 176.762 176.870 0.064 0.000 1.138 143 L CA 0.154 55.044 54.840 0.084 0.000 0.832 143 L CB 0.823 42.917 42.059 0.058 0.000 1.124 143 L HN 0.632 nan 8.230 nan 0.000 0.454 144 Q N 2.135 121.957 119.800 0.037 0.000 2.271 144 Q HA 0.317 4.656 4.340 -0.001 0.000 0.268 144 Q C -0.786 175.215 176.000 0.002 0.000 1.021 144 Q CA -0.585 55.227 55.803 0.015 0.000 0.802 144 Q CB 2.114 30.857 28.738 0.009 0.000 1.282 144 Q HN 0.762 nan 8.270 nan 0.000 0.431 145 S N 2.661 118.360 115.700 -0.002 0.000 2.614 145 S HA 0.200 4.670 4.470 -0.001 0.000 0.265 145 S C 1.446 176.040 174.600 -0.010 0.000 1.303 145 S CA -0.286 57.911 58.200 -0.004 0.000 1.000 145 S CB 0.346 63.545 63.200 -0.003 0.000 0.935 145 S HN 0.743 nan 8.310 nan 0.000 0.551 146 I N -1.568 118.998 120.570 -0.008 0.000 2.286 146 I HA -0.104 4.065 4.170 -0.001 0.000 0.248 146 I C 2.362 178.474 176.117 -0.008 0.000 1.115 146 I CA 1.714 63.008 61.300 -0.009 0.000 1.392 146 I CB -0.503 37.494 38.000 -0.005 0.000 1.065 146 I HN 0.810 nan 8.210 nan 0.000 0.418 147 E N 1.267 121.464 120.200 -0.006 0.000 2.158 147 E HA -0.182 4.168 4.350 -0.001 0.000 0.191 147 E C 2.052 178.646 176.600 -0.010 0.000 0.982 147 E CA 0.824 57.222 56.400 -0.004 0.000 0.823 147 E CB 0.068 29.767 29.700 -0.001 0.000 0.766 147 E HN 0.606 nan 8.360 nan 0.000 0.468 148 E N 0.029 120.219 120.200 -0.015 0.000 2.204 148 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 148 E C 2.025 178.602 176.600 -0.039 0.000 0.989 148 E CA 0.500 56.884 56.400 -0.026 0.000 0.824 148 E CB 0.089 29.774 29.700 -0.025 0.000 0.756 148 E HN -0.039 nan 8.360 nan 0.000 0.477 149 R N 1.503 121.981 120.500 -0.037 0.000 2.119 149 R HA -0.074 4.265 4.340 -0.001 0.000 0.222 149 R C 1.522 177.801 176.300 -0.034 0.000 1.088 149 R CA 1.318 57.386 56.100 -0.053 0.000 0.984 149 R CB -0.010 30.258 30.300 -0.053 0.000 0.884 149 R HN 0.112 nan 8.270 nan 0.000 0.447 150 E N -0.194 119.999 120.200 -0.011 0.000 2.204 150 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 150 E C 1.429 178.040 176.600 0.019 0.000 0.989 150 E CA 0.878 57.286 56.400 0.012 0.000 0.824 150 E CB 0.074 29.782 29.700 0.013 0.000 0.756 150 E HN 0.089 nan 8.360 nan 0.000 0.477 151 K N 0.293 120.692 120.400 -0.002 0.000 2.360 151 K HA -0.062 4.258 4.320 -0.001 0.000 0.201 151 K C 1.424 178.020 176.600 -0.007 0.000 1.046 151 K CA 0.645 56.929 56.287 -0.005 0.000 0.945 151 K CB 0.132 32.611 32.500 -0.036 0.000 0.750 151 K HN 0.111 nan 8.250 nan 0.000 0.464 152 L N -0.038 121.182 121.223 -0.005 0.000 2.585 152 L HA 0.100 4.439 4.340 -0.001 0.000 0.226 152 L C -0.119 176.859 176.870 0.180 0.000 1.113 152 L CA -0.242 54.611 54.840 0.022 0.000 0.876 152 L CB 0.135 42.150 42.059 -0.074 0.000 1.072 152 L HN -0.013 nan 8.230 nan 0.000 0.468 153 D N 1.165 121.656 120.400 0.153 0.000 2.425 153 D HA 0.237 4.877 4.640 -0.001 0.000 0.247 153 D C 1.159 177.507 176.300 0.081 0.000 1.147 153 D CA 1.257 55.364 54.000 0.178 0.000 0.879 153 D CB 1.230 42.100 40.800 0.116 0.000 1.179 153 D HN 0.251 nan 8.370 nan 0.000 0.456 154 G N 1.823 110.621 108.800 -0.004 0.000 2.147 154 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.244 154 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.244 154 G C 0.694 175.574 174.900 -0.035 0.000 1.005 154 G CA 0.479 45.549 45.100 -0.049 0.000 0.713 154 G HN 0.510 nan 8.290 nan 0.000 0.515 155 L N -2.342 118.865 121.223 -0.027 0.000 2.753 155 L HA 0.205 4.544 4.340 -0.001 0.000 0.238 155 L C 2.207 179.074 176.870 -0.004 0.000 1.028 155 L CA 0.555 55.405 54.840 0.017 0.000 0.966 155 L CB -0.379 41.727 42.059 0.078 0.000 1.681 155 L HN 0.303 nan 8.230 nan 0.000 0.511 156 Y N 0.344 120.610 120.300 -0.056 0.000 2.509 156 Y HA 0.045 4.594 4.550 -0.001 0.000 0.293 156 Y C 1.752 177.640 175.900 -0.020 0.000 1.133 156 Y CA 0.645 58.706 58.100 -0.064 0.000 1.283 156 Y CB -0.637 37.766 38.460 -0.095 0.000 1.001 156 Y HN 0.075 nan 8.280 nan 0.000 0.555 157 E N 0.519 120.355 120.200 -0.606 0.000 2.409 157 E HA -0.061 4.289 4.350 -0.001 0.000 0.198 157 E C 0.684 177.181 176.600 -0.172 0.000 1.024 157 E CA 0.537 56.662 56.400 -0.458 0.000 0.861 157 E CB -0.365 29.054 29.700 -0.469 0.000 0.788 157 E HN 0.454 nan 8.360 nan 0.000 0.521 158 C N 1.602 120.841 119.300 -0.103 0.000 2.519 158 C HA -0.060 4.399 4.460 -0.001 0.000 0.402 158 C C 1.564 176.543 174.990 -0.018 0.000 1.475 158 C CA -0.417 58.577 59.018 -0.041 0.000 1.504 158 C CB -0.821 26.916 27.740 -0.005 0.000 2.454 158 C HN 0.358 nan 8.230 nan 0.000 0.615 159 I N 5.689 126.250 120.570 -0.015 0.000 3.251 159 I HA 0.045 4.214 4.170 -0.001 0.000 0.277 159 I C 1.630 177.762 176.117 0.024 0.000 1.268 159 I CA 0.679 61.981 61.300 0.003 0.000 1.449 159 I CB -0.997 37.002 38.000 -0.001 0.000 1.083 159 I HN 0.830 nan 8.210 nan 0.000 0.464 160 L N 0.818 122.062 121.223 0.035 0.000 3.608 160 L HA -0.260 4.079 4.340 -0.001 0.000 0.422 160 L C 1.751 178.696 176.870 0.125 0.000 1.260 160 L CA 0.092 55.011 54.840 0.132 0.000 0.889 160 L CB -2.095 40.008 42.059 0.073 0.000 1.821 160 L HN 0.480 nan 8.230 nan 0.000 0.884 161 C N -2.023 117.281 119.300 0.007 0.000 2.448 161 C HA 0.478 4.937 4.460 -0.001 0.000 0.280 161 C C 2.162 177.008 174.990 -0.240 0.000 1.398 161 C CA 0.326 59.304 59.018 -0.067 0.000 1.774 161 C CB -0.318 27.390 27.740 -0.054 0.000 1.888 161 C HN 1.662 nan 8.230 nan 0.000 0.519 162 A N -1.274 121.319 122.820 -0.378 0.000 3.021 162 A HA -0.269 4.050 4.320 -0.001 0.000 0.257 162 A C 1.308 178.643 177.584 -0.416 0.000 1.277 162 A CA 1.063 52.629 52.037 -0.785 0.000 1.012 162 A CB -2.631 15.505 19.000 -1.441 0.000 1.147 162 A HN 0.849 nan 8.150 nan 0.000 0.861 163 C N -1.789 117.375 119.300 -0.226 0.000 2.432 163 C HA -0.059 4.401 4.460 -0.001 0.000 0.282 163 C C 2.688 177.606 174.990 -0.120 0.000 1.388 163 C CA 1.063 60.000 59.018 -0.135 0.000 1.777 163 C CB -1.839 25.851 27.740 -0.083 0.000 1.882 163 C HN 0.891 nan 8.230 nan 0.000 0.520 164 C N 0.471 119.690 119.300 -0.136 0.000 2.548 164 C HA -0.079 4.380 4.460 -0.001 0.000 0.284 164 C C 3.127 178.019 174.990 -0.163 0.000 1.252 164 C CA 1.913 60.863 59.018 -0.113 0.000 1.725 164 C CB -1.152 26.543 27.740 -0.076 0.000 2.098 164 C HN 0.640 nan 8.230 nan 0.000 0.471 165 S N -0.787 114.756 115.700 -0.262 0.000 2.399 165 S HA -0.186 4.283 4.470 -0.001 0.000 0.231 165 S C 1.871 176.239 174.600 -0.386 0.000 1.022 165 S CA 1.789 59.694 58.200 -0.492 0.000 0.983 165 S CB -0.584 62.026 63.200 -0.982 0.000 0.803 165 S HN 0.783 nan 8.310 nan 0.000 0.480 166 T N 1.734 116.159 114.554 -0.215 0.000 3.035 166 T HA -0.020 4.329 4.350 -0.001 0.000 0.268 166 T C 1.854 176.736 174.700 0.303 0.000 1.109 166 T CA 1.285 63.453 62.100 0.114 0.000 1.119 166 T CB -0.323 68.561 68.868 0.027 0.000 0.900 166 T HN 0.573 nan 8.240 nan 0.000 0.503 167 S N -0.913 114.818 115.700 0.052 0.000 2.501 167 S HA 0.111 4.581 4.470 -0.001 0.000 0.220 167 S C 1.098 175.508 174.600 -0.316 0.000 0.997 167 S CA -0.352 57.859 58.200 0.020 0.000 0.919 167 S CB -0.753 62.435 63.200 -0.021 0.000 0.778 167 S HN 0.526 nan 8.310 nan 0.000 0.523 168 C N 3.897 122.966 119.300 -0.385 0.000 2.576 168 C HA 0.494 4.953 4.460 -0.001 0.000 0.401 168 C C -1.237 173.085 174.990 -1.114 0.000 1.314 168 C CA -1.736 56.978 59.018 -0.507 0.000 1.855 168 C CB 0.642 28.289 27.740 -0.155 0.000 2.537 168 C HN 0.318 nan 8.230 nan 0.000 0.578 169 P HA -0.076 nan 4.420 nan 0.000 0.218 169 P C 1.677 178.477 177.300 -0.832 0.000 1.149 169 P CA 1.410 63.689 63.100 -1.369 0.000 0.817 169 P CB 0.098 31.409 31.700 -0.648 0.000 0.785 170 S N -1.944 113.536 115.700 -0.367 0.000 2.423 170 S HA -0.163 4.307 4.470 -0.001 0.000 0.231 170 S C 1.672 176.294 174.600 0.035 0.000 1.014 170 S CA 0.767 58.889 58.200 -0.130 0.000 0.965 170 S CB -0.996 62.037 63.200 -0.278 0.000 0.785 170 S HN 0.201 nan 8.310 nan 0.000 0.495 171 Y N 0.241 120.497 120.300 -0.074 0.000 2.516 171 Y HA -0.024 4.526 4.550 -0.001 0.000 0.291 171 Y C 1.488 177.370 175.900 -0.029 0.000 1.131 171 Y CA 0.560 58.704 58.100 0.073 0.000 1.281 171 Y CB 0.002 38.501 38.460 0.066 0.000 1.013 171 Y HN 0.269 nan 8.280 nan 0.000 0.554 172 W N -1.067 119.966 121.300 -0.445 0.000 2.444 172 W HA -0.080 4.579 4.660 -0.001 0.000 0.308 172 W C 1.809 177.796 176.519 -0.887 0.000 1.183 172 W CA 0.484 57.198 57.345 -1.052 0.000 1.340 172 W CB -1.614 26.971 29.460 -1.458 0.000 1.138 172 W HN 0.162 nan 8.180 nan 0.000 0.510 173 W N -0.225 121.056 121.300 -0.032 0.000 2.518 173 W HA -0.056 4.604 4.660 -0.001 0.000 0.273 173 W C 0.478 177.011 176.519 0.024 0.000 1.247 173 W CA 0.423 57.764 57.345 -0.008 0.000 1.288 173 W CB -0.596 28.883 29.460 0.032 0.000 1.107 173 W HN -0.194 nan 8.180 nan 0.000 0.586 174 N N -0.828 117.997 118.700 0.207 0.000 2.622 174 N HA 0.152 4.892 4.740 -0.001 0.000 0.304 174 N C 1.020 176.579 175.510 0.081 0.000 1.844 174 N CA 0.061 53.230 53.050 0.199 0.000 0.886 174 N CB 0.728 39.425 38.487 0.350 0.000 1.366 174 N HN -0.003 nan 8.380 nan 0.000 0.491 175 G N 0.441 109.154 108.800 -0.145 0.000 2.470 175 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.220 175 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.220 175 G C 1.307 176.045 174.900 -0.269 0.000 1.121 175 G CA 0.986 45.751 45.100 -0.559 0.000 0.766 175 G HN 0.466 nan 8.290 nan 0.000 0.553 176 D N 0.964 121.327 120.400 -0.061 0.000 2.103 176 D HA -0.060 4.579 4.640 -0.001 0.000 0.199 176 D C 1.993 178.307 176.300 0.023 0.000 0.978 176 D CA 1.018 55.017 54.000 -0.002 0.000 0.829 176 D CB -0.305 40.506 40.800 0.017 0.000 0.981 176 D HN 0.338 nan 8.370 nan 0.000 0.464 177 K N -1.447 118.991 120.400 0.063 0.000 2.313 177 K HA 0.041 4.361 4.320 -0.001 0.000 0.197 177 K C 0.159 176.918 176.600 0.264 0.000 1.061 177 K CA -0.298 56.049 56.287 0.101 0.000 0.980 177 K CB 0.361 32.824 32.500 -0.063 0.000 0.888 177 K HN 0.056 nan 8.250 nan 0.000 0.502 178 Y N 1.805 122.208 120.300 0.171 0.000 2.316 178 Y HA 0.091 4.641 4.550 -0.001 0.000 0.331 178 Y C 0.869 176.895 175.900 0.210 0.000 1.083 178 Y CA -0.691 57.524 58.100 0.192 0.000 1.206 178 Y CB 0.547 39.123 38.460 0.194 0.000 1.195 178 Y HN -0.103 nan 8.280 nan 0.000 0.497 179 L N 4.898 125.951 121.223 -0.283 0.000 2.072 179 L HA 0.141 4.481 4.340 -0.001 0.000 0.205 179 L C 1.239 177.936 176.870 -0.289 0.000 1.079 179 L CA 0.989 55.704 54.840 -0.209 0.000 0.752 179 L CB -0.916 41.043 42.059 -0.168 0.000 0.906 179 L HN 1.002 nan 8.230 nan 0.000 0.436 180 G N -1.145 107.091 108.800 -0.941 0.000 2.663 180 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.686 180 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.686 180 G C -2.272 172.437 174.900 -0.318 0.000 1.246 180 G CA -0.367 44.380 45.100 -0.589 0.000 0.795 180 G HN -0.038 nan 8.290 nan 0.000 0.627 181 P HA -0.102 nan 4.420 nan 0.000 0.216 181 P C 2.064 179.334 177.300 -0.050 0.000 1.150 181 P CA 2.618 65.675 63.100 -0.071 0.000 0.837 181 P CB -0.077 31.595 31.700 -0.046 0.000 0.786 182 A N 0.107 122.906 122.820 -0.035 0.000 1.883 182 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 182 A C 2.485 180.078 177.584 0.015 0.000 1.186 182 A CA 2.282 54.340 52.037 0.035 0.000 0.624 182 A CB -1.659 17.462 19.000 0.202 0.000 0.822 182 A HN 0.084 nan 8.150 nan 0.000 0.444 183 V N -0.072 119.815 119.914 -0.045 0.000 2.379 183 V HA -0.201 3.919 4.120 -0.001 0.000 0.245 183 V C 2.525 178.636 176.094 0.029 0.000 1.044 183 V CA 1.709 64.000 62.300 -0.014 0.000 1.036 183 V CB -0.835 30.932 31.823 -0.093 0.000 0.664 183 V HN 0.535 nan 8.190 nan 0.000 0.453 184 L N -0.962 120.245 121.223 -0.027 0.000 2.131 184 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 184 L C 2.523 179.428 176.870 0.059 0.000 1.092 184 L CA 1.723 56.560 54.840 -0.005 0.000 0.759 184 L CB -0.405 41.624 42.059 -0.050 0.000 0.903 184 L HN 0.348 nan 8.230 nan 0.000 0.435 185 M N -0.962 118.671 119.600 0.056 0.000 2.117 185 M HA -0.220 4.259 4.480 -0.001 0.000 0.262 185 M C 2.353 178.754 176.300 0.168 0.000 1.065 185 M CA 1.603 56.962 55.300 0.097 0.000 1.114 185 M CB -0.012 32.620 32.600 0.053 0.000 1.361 185 M HN 0.246 nan 8.290 nan 0.000 0.408 186 Q N -0.233 119.673 119.800 0.178 0.000 2.119 186 Q HA -0.058 4.281 4.340 -0.001 0.000 0.201 186 Q C 2.076 178.264 176.000 0.314 0.000 0.972 186 Q CA 1.670 57.634 55.803 0.268 0.000 0.847 186 Q CB -0.601 28.395 28.738 0.431 0.000 0.903 186 Q HN 0.637 nan 8.270 nan 0.000 0.433 187 A N -0.035 122.917 122.820 0.221 0.000 1.933 187 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 187 A C 1.977 179.672 177.584 0.184 0.000 1.175 187 A CA 1.368 53.508 52.037 0.172 0.000 0.628 187 A CB -0.792 18.256 19.000 0.080 0.000 0.814 187 A HN 0.411 nan 8.150 nan 0.000 0.444 188 Y N 0.105 120.435 120.300 0.050 0.000 2.242 188 Y HA -0.116 4.433 4.550 -0.001 0.000 0.291 188 Y C 2.481 178.384 175.900 0.006 0.000 1.137 188 Y CA 1.762 59.873 58.100 0.019 0.000 1.181 188 Y CB -0.235 38.224 38.460 -0.001 0.000 0.989 188 Y HN 0.231 nan 8.280 nan 0.000 0.527 189 R N -0.417 120.087 120.500 0.007 0.000 2.127 189 R HA -0.221 4.118 4.340 -0.001 0.000 0.238 189 R C 0.998 177.071 176.300 -0.379 0.000 1.134 189 R CA 1.959 57.936 56.100 -0.206 0.000 0.975 189 R CB -0.792 29.395 30.300 -0.189 0.000 0.865 189 R HN 0.532 nan 8.270 nan 0.000 0.447 190 W N -0.838 120.407 121.300 -0.091 0.000 3.316 190 W HA 0.213 4.872 4.660 -0.002 0.000 0.327 190 W C 1.755 178.192 176.519 -0.136 0.000 1.232 190 W CA -0.331 56.950 57.345 -0.105 0.000 1.805 190 W CB 0.226 29.619 29.460 -0.112 0.000 1.090 190 W HN 0.017 nan 8.180 nan 0.000 0.654 191 M N 0.127 119.695 119.600 -0.054 0.000 2.412 191 M HA -0.022 4.458 4.480 -0.001 0.000 0.263 191 M C 2.189 178.382 176.300 -0.178 0.000 1.122 191 M CA 0.948 56.180 55.300 -0.113 0.000 1.179 191 M CB -0.320 32.185 32.600 -0.157 0.000 1.335 191 M HN -0.065 nan 8.290 nan 0.000 0.465 192 I N -1.503 118.869 120.570 -0.330 0.000 3.428 192 I HA 0.018 4.187 4.170 -0.001 0.000 0.286 192 I C 0.240 176.254 176.117 -0.170 0.000 1.287 192 I CA 0.790 61.929 61.300 -0.268 0.000 1.396 192 I CB -1.218 36.561 38.000 -0.369 0.000 1.062 192 I HN 0.079 nan 8.210 nan 0.000 0.471 193 D N 2.859 123.163 120.400 -0.160 0.000 2.412 193 D HA -0.037 4.602 4.640 -0.001 0.000 0.257 193 D C 1.454 177.721 176.300 -0.055 0.000 1.217 193 D CA 0.570 54.500 54.000 -0.116 0.000 0.897 193 D CB 1.206 41.930 40.800 -0.127 0.000 1.132 193 D HN 0.418 nan 8.370 nan 0.000 0.493 194 S N 3.789 119.457 115.700 -0.054 0.000 2.547 194 S HA -0.105 4.364 4.470 -0.001 0.000 0.235 194 S C 1.481 176.059 174.600 -0.038 0.000 0.980 194 S CA 0.459 58.635 58.200 -0.039 0.000 0.941 194 S CB 0.092 63.272 63.200 -0.034 0.000 0.763 194 S HN 0.503 nan 8.310 nan 0.000 0.532 195 R N 0.693 121.175 120.500 -0.029 0.000 2.210 195 R HA 0.246 4.586 4.340 -0.001 0.000 0.203 195 R C -0.133 176.133 176.300 -0.057 0.000 1.010 195 R CA 0.508 56.567 56.100 -0.068 0.000 1.008 195 R CB -0.124 30.173 30.300 -0.005 0.000 0.923 195 R HN 0.387 nan 8.270 nan 0.000 0.469 196 D N 0.364 120.782 120.400 0.029 0.000 2.264 196 D HA 0.031 4.671 4.640 -0.001 0.000 0.250 196 D C 0.083 176.423 176.300 0.067 0.000 1.113 196 D CA -0.046 54.003 54.000 0.081 0.000 0.871 196 D CB 1.148 42.045 40.800 0.161 0.000 1.167 196 D HN -0.112 nan 8.370 nan 0.000 0.447 197 D N 2.395 122.871 120.400 0.127 0.000 2.355 197 D HA -0.027 4.613 4.640 -0.001 0.000 0.206 197 D C 0.468 176.824 176.300 0.093 0.000 1.010 197 D CA 0.289 54.347 54.000 0.098 0.000 0.875 197 D CB 0.060 40.918 40.800 0.096 0.000 0.966 197 D HN 0.393 nan 8.370 nan 0.000 0.512 198 F N 1.677 121.598 119.950 -0.048 0.000 2.859 198 F HA 0.113 4.639 4.527 -0.001 0.000 0.315 198 F C 1.700 177.459 175.800 -0.069 0.000 1.207 198 F CA 0.128 58.093 58.000 -0.059 0.000 1.370 198 F CB -0.407 38.547 39.000 -0.076 0.000 1.314 198 F HN -0.218 nan 8.300 nan 0.000 0.555 199 T N -1.692 112.878 114.554 0.028 0.000 2.851 199 T HA -0.163 4.186 4.350 -0.001 0.000 0.262 199 T C 2.019 176.664 174.700 -0.093 0.000 1.043 199 T CA 1.079 63.166 62.100 -0.023 0.000 1.140 199 T CB -0.026 68.823 68.868 -0.032 0.000 0.872 199 T HN 0.437 nan 8.240 nan 0.000 0.446 200 E N 1.048 121.184 120.200 -0.108 0.000 2.072 200 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 200 E C 2.225 178.718 176.600 -0.180 0.000 0.985 200 E CA 1.010 57.311 56.400 -0.165 0.000 0.801 200 E CB 0.099 29.774 29.700 -0.041 0.000 0.750 200 E HN 0.570 nan 8.360 nan 0.000 0.452 201 E N 0.312 120.459 120.200 -0.090 0.000 2.358 201 E HA -0.145 4.205 4.350 -0.001 0.000 0.195 201 E C 1.898 178.483 176.600 -0.025 0.000 1.010 201 E CA 0.392 56.773 56.400 -0.032 0.000 0.856 201 E CB -0.208 29.504 29.700 0.019 0.000 0.795 201 E HN 0.224 nan 8.360 nan 0.000 0.504 202 R N 0.416 120.891 120.500 -0.043 0.000 2.090 202 R HA 0.104 4.443 4.340 -0.001 0.000 0.228 202 R C 2.471 178.713 176.300 -0.097 0.000 1.110 202 R CA 0.747 56.813 56.100 -0.056 0.000 0.973 202 R CB -0.170 30.105 30.300 -0.041 0.000 0.869 202 R HN 0.157 nan 8.270 nan 0.000 0.440 203 L N -0.197 120.909 121.223 -0.194 0.000 2.313 203 L HA 0.003 4.343 4.340 -0.001 0.000 0.214 203 L C 2.433 179.185 176.870 -0.197 0.000 1.119 203 L CA 0.625 55.296 54.840 -0.283 0.000 0.809 203 L CB -0.276 41.397 42.059 -0.643 0.000 0.933 203 L HN 0.190 nan 8.230 nan 0.000 0.449 204 A N -0.132 122.606 122.820 -0.136 0.000 1.969 204 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 204 A C 2.380 179.989 177.584 0.041 0.000 1.169 204 A CA 1.316 53.363 52.037 0.017 0.000 0.635 204 A CB -0.318 18.706 19.000 0.040 0.000 0.810 204 A HN 0.272 nan 8.150 nan 0.000 0.445 205 K N -0.141 120.265 120.400 0.009 0.000 2.288 205 K HA 0.046 4.366 4.320 -0.001 0.000 0.201 205 K C 0.907 177.530 176.600 0.038 0.000 1.048 205 K CA 0.731 57.031 56.287 0.021 0.000 0.956 205 K CB -0.185 32.313 32.500 -0.003 0.000 0.746 205 K HN 0.525 nan 8.250 nan 0.000 0.461 206 L N 1.165 122.406 121.223 0.029 0.000 2.629 206 L HA 0.096 4.435 4.340 -0.001 0.000 0.230 206 L C 0.796 177.731 176.870 0.109 0.000 1.151 206 L CA -0.148 54.712 54.840 0.034 0.000 0.924 206 L CB 0.247 42.280 42.059 -0.043 0.000 1.137 206 L HN -0.034 nan 8.230 nan 0.000 0.457 207 Q N 1.994 121.882 119.800 0.147 0.000 2.380 207 Q HA 0.058 4.397 4.340 -0.001 0.000 0.254 207 Q C -0.523 175.598 176.000 0.202 0.000 0.927 207 Q CA 0.347 56.275 55.803 0.210 0.000 0.950 207 Q CB -0.393 28.455 28.738 0.182 0.000 1.206 207 Q HN 0.535 nan 8.270 nan 0.000 0.414 208 D N -2.209 118.329 120.400 0.230 0.000 2.645 208 D HA 0.221 4.860 4.640 -0.001 0.000 0.228 208 D C -2.243 174.232 176.300 0.293 0.000 1.148 208 D CA -1.690 52.449 54.000 0.232 0.000 0.860 208 D CB 1.968 42.896 40.800 0.213 0.000 1.548 208 D HN -0.205 nan 8.370 nan 0.000 0.460 209 P HA -0.058 nan 4.420 nan 0.000 0.225 209 P C 0.881 178.175 177.300 -0.011 0.000 1.148 209 P CA 0.820 63.977 63.100 0.096 0.000 0.779 209 P CB 0.069 31.736 31.700 -0.054 0.000 0.780 210 F N -0.312 119.735 119.950 0.161 0.000 2.500 210 F HA 0.086 4.612 4.527 -0.001 0.000 0.285 210 F C 2.618 178.559 175.800 0.234 0.000 1.088 210 F CA 0.582 58.681 58.000 0.165 0.000 1.432 210 F CB -0.688 38.394 39.000 0.137 0.000 1.131 210 F HN -0.206 nan 8.300 nan 0.000 0.582 211 S N 0.497 116.406 115.700 0.348 0.000 2.359 211 S HA -0.177 4.292 4.470 -0.001 0.000 0.224 211 S C 1.734 176.463 174.600 0.215 0.000 1.035 211 S CA 1.979 60.321 58.200 0.236 0.000 1.018 211 S CB -0.300 62.983 63.200 0.138 0.000 0.876 211 S HN 0.348 nan 8.310 nan 0.000 0.448 212 L N -1.729 119.569 121.223 0.125 0.000 2.641 212 L HA 0.413 4.752 4.340 -0.001 0.000 0.207 212 L C 1.057 177.909 176.870 -0.030 0.000 1.049 212 L CA 0.592 55.438 54.840 0.010 0.000 0.866 212 L CB -0.364 41.520 42.059 -0.292 0.000 1.264 212 L HN 0.100 nan 8.230 nan 0.000 0.483 213 Y N 0.589 120.902 120.300 0.021 0.000 2.632 213 Y HA 0.115 4.664 4.550 -0.001 0.000 0.301 213 Y C 1.732 177.439 175.900 -0.322 0.000 1.172 213 Y CA 0.278 58.302 58.100 -0.126 0.000 1.328 213 Y CB -0.389 38.007 38.460 -0.107 0.000 1.016 213 Y HN 0.095 nan 8.280 nan 0.000 0.529 214 R N -0.620 119.724 120.500 -0.259 0.000 2.313 214 R HA 0.018 4.357 4.340 -0.001 0.000 0.199 214 R C 0.240 176.088 176.300 -0.754 0.000 0.958 214 R CA -0.028 55.747 56.100 -0.542 0.000 1.047 214 R CB -0.908 29.062 30.300 -0.550 0.000 0.955 214 R HN 0.229 nan 8.270 nan 0.000 0.481 215 C N 1.631 120.585 119.300 -0.576 0.000 2.499 215 C HA 0.204 4.663 4.460 -0.001 0.000 0.386 215 C C 1.125 175.843 174.990 -0.454 0.000 1.293 215 C CA -0.430 58.366 59.018 -0.369 0.000 1.884 215 C CB -0.269 27.418 27.740 -0.090 0.000 2.509 215 C HN 0.485 nan 8.230 nan 0.000 0.566 216 H N 3.142 122.151 119.070 -0.102 0.000 2.662 216 H HA 0.130 4.686 4.556 -0.001 0.000 0.268 216 H C 0.677 175.976 175.328 -0.049 0.000 1.152 216 H CA 0.562 56.571 56.048 -0.065 0.000 1.072 216 H CB 0.042 29.762 29.762 -0.070 0.000 1.660 216 H HN 0.906 nan 8.280 nan 0.000 0.584 217 T N 1.293 115.858 114.554 0.019 0.000 3.655 217 T HA -0.151 4.198 4.350 -0.001 0.000 0.396 217 T C 1.214 175.915 174.700 0.001 0.000 0.764 217 T CA 0.321 62.422 62.100 0.002 0.000 2.058 217 T CB -1.830 67.038 68.868 -0.001 0.000 1.737 217 T HN 0.237 nan 8.240 nan 0.000 0.746 218 I N 0.239 120.800 120.570 -0.015 0.000 2.584 218 I HA 0.103 4.272 4.170 -0.001 0.000 0.255 218 I C 1.928 178.019 176.117 -0.044 0.000 1.145 218 I CA 0.858 62.136 61.300 -0.037 0.000 1.462 218 I CB -0.099 37.854 38.000 -0.078 0.000 1.102 218 I HN 0.595 nan 8.210 nan 0.000 0.433 219 M N -0.723 118.850 119.600 -0.046 0.000 2.943 219 M HA -0.312 4.167 4.480 -0.001 0.000 0.198 219 M C 0.864 177.134 176.300 -0.049 0.000 0.606 219 M CA 0.579 55.854 55.300 -0.042 0.000 0.744 219 M CB -2.542 30.040 32.600 -0.030 0.000 2.671 219 M HN 0.398 nan 8.290 nan 0.000 0.342 220 N N -0.176 118.482 118.700 -0.071 0.000 2.459 220 N HA -0.076 4.663 4.740 -0.001 0.000 0.181 220 N C 1.692 177.163 175.510 -0.066 0.000 1.046 220 N CA 1.308 54.315 53.050 -0.072 0.000 0.904 220 N CB 0.054 38.473 38.487 -0.113 0.000 0.964 220 N HN 0.827 nan 8.380 nan 0.000 0.444 221 C N -0.999 118.260 119.300 -0.069 0.000 2.489 221 C HA 0.035 4.494 4.460 -0.001 0.000 0.279 221 C C 2.596 177.558 174.990 -0.048 0.000 1.266 221 C CA 0.488 59.468 59.018 -0.062 0.000 1.707 221 C CB -1.103 26.602 27.740 -0.058 0.000 2.059 221 C HN 0.236 nan 8.230 nan 0.000 0.481 222 T N 1.332 115.861 114.554 -0.042 0.000 2.777 222 T HA 0.062 4.411 4.350 -0.001 0.000 0.266 222 T C 2.032 176.714 174.700 -0.030 0.000 1.040 222 T CA 1.903 63.981 62.100 -0.036 0.000 1.141 222 T CB -0.903 67.944 68.868 -0.034 0.000 0.868 222 T HN 0.760 nan 8.240 nan 0.000 0.444 223 G N -0.053 108.730 108.800 -0.028 0.000 2.586 223 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.215 223 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.215 223 G C 1.436 176.326 174.900 -0.018 0.000 1.128 223 G CA 1.252 46.340 45.100 -0.021 0.000 0.774 223 G HN 0.501 nan 8.290 nan 0.000 0.543 224 T N -1.136 113.404 114.554 -0.023 0.000 2.975 224 T HA 0.107 4.456 4.350 -0.001 0.000 0.257 224 T C 1.092 175.777 174.700 -0.025 0.000 1.003 224 T CA -0.249 61.839 62.100 -0.020 0.000 0.932 224 T CB -0.444 68.414 68.868 -0.018 0.000 1.087 224 T HN 0.194 nan 8.240 nan 0.000 0.512 225 C N 4.048 123.330 119.300 -0.030 0.000 2.590 225 C HA 0.215 4.674 4.460 -0.001 0.000 0.411 225 C C -0.733 174.240 174.990 -0.028 0.000 1.420 225 C CA -1.188 57.810 59.018 -0.033 0.000 1.643 225 C CB 0.688 28.407 27.740 -0.036 0.000 2.528 225 C HN 0.391 nan 8.230 nan 0.000 0.606 226 P HA -0.002 nan 4.420 nan 0.000 0.225 226 P C 1.041 178.325 177.300 -0.027 0.000 1.156 226 P CA 1.212 64.298 63.100 -0.024 0.000 0.787 226 P CB 0.022 31.709 31.700 -0.023 0.000 0.802 227 K N -1.190 119.189 120.400 -0.036 0.000 2.374 227 K HA 0.231 4.551 4.320 -0.001 0.000 0.196 227 K C 1.103 177.675 176.600 -0.046 0.000 1.023 227 K CA 0.636 56.896 56.287 -0.045 0.000 1.103 227 K CB -0.324 32.140 32.500 -0.060 0.000 0.848 227 K HN 0.168 nan 8.250 nan 0.000 0.528 228 G N 2.098 110.876 108.800 -0.037 0.000 2.176 228 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.252 228 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.252 228 G C 0.111 174.988 174.900 -0.038 0.000 1.024 228 G CA 0.167 45.247 45.100 -0.033 0.000 0.755 228 G HN 0.194 nan 8.290 nan 0.000 0.507 229 L N -0.809 120.388 121.223 -0.043 0.000 2.454 229 L HA 0.435 4.774 4.340 -0.001 0.000 0.256 229 L C 0.929 177.777 176.870 -0.037 0.000 1.136 229 L CA -0.637 54.176 54.840 -0.044 0.000 0.804 229 L CB 0.986 43.014 42.059 -0.052 0.000 1.181 229 L HN 0.230 nan 8.230 nan 0.000 0.469 230 N N 0.259 118.938 118.700 -0.035 0.000 2.851 230 N HA 0.256 4.995 4.740 -0.001 0.000 0.248 230 N C -2.136 173.347 175.510 -0.046 0.000 1.221 230 N CA -1.375 51.653 53.050 -0.037 0.000 0.847 230 N CB 1.248 39.715 38.487 -0.034 0.000 1.150 230 N HN 0.309 nan 8.380 nan 0.000 0.507 231 P HA -0.011 nan 4.420 nan 0.000 0.215 231 P C 1.496 178.754 177.300 -0.070 0.000 1.157 231 P CA 0.827 63.898 63.100 -0.049 0.000 0.859 231 P CB 0.158 31.834 31.700 -0.040 0.000 0.786 232 G N 0.469 109.233 108.800 -0.060 0.000 2.469 232 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.219 232 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.219 232 G C 1.686 176.533 174.900 -0.088 0.000 1.150 232 G CA 1.448 46.511 45.100 -0.062 0.000 0.763 232 G HN 0.231 nan 8.290 nan 0.000 0.561 233 K N 1.041 121.387 120.400 -0.091 0.000 2.074 233 K HA -0.023 4.296 4.320 -0.001 0.000 0.209 233 K C 2.662 179.139 176.600 -0.205 0.000 1.048 233 K CA 1.822 58.042 56.287 -0.111 0.000 0.926 233 K CB -0.620 31.831 32.500 -0.082 0.000 0.713 233 K HN 0.222 nan 8.250 nan 0.000 0.444 234 A N -0.011 122.649 122.820 -0.267 0.000 1.930 234 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 234 A C 2.142 179.437 177.584 -0.482 0.000 1.175 234 A CA 1.504 53.205 52.037 -0.559 0.000 0.627 234 A CB -0.531 18.218 19.000 -0.419 0.000 0.815 234 A HN 0.311 nan 8.150 nan 0.000 0.443 235 I N 0.122 120.549 120.570 -0.238 0.000 2.179 235 I HA -0.240 3.929 4.170 -0.001 0.000 0.242 235 I C 2.827 178.858 176.117 -0.143 0.000 1.088 235 I CA 1.457 62.666 61.300 -0.152 0.000 1.357 235 I CB -0.290 37.668 38.000 -0.070 0.000 1.051 235 I HN 0.290 nan 8.210 nan 0.000 0.409 236 A N -0.639 122.105 122.820 -0.126 0.000 2.121 236 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 236 A C 2.187 179.714 177.584 -0.095 0.000 1.154 236 A CA 1.581 53.567 52.037 -0.084 0.000 0.679 236 A CB -0.484 18.479 19.000 -0.062 0.000 0.795 236 A HN 0.387 nan 8.150 nan 0.000 0.458 237 E N -0.219 119.867 120.200 -0.191 0.000 2.230 237 E HA 0.049 4.398 4.350 -0.001 0.000 0.192 237 E C 1.659 178.203 176.600 -0.093 0.000 0.987 237 E CA 0.548 56.837 56.400 -0.185 0.000 0.841 237 E CB -0.204 29.256 29.700 -0.400 0.000 0.783 237 E HN 0.678 nan 8.360 nan 0.000 0.481 238 I N 0.480 120.966 120.570 -0.141 0.000 2.202 238 I HA -0.254 3.916 4.170 -0.001 0.000 0.242 238 I C 2.039 178.164 176.117 0.013 0.000 1.091 238 I CA 1.041 62.343 61.300 0.003 0.000 1.368 238 I CB -0.189 37.795 38.000 -0.026 0.000 1.058 238 I HN -0.001 nan 8.210 nan 0.000 0.410 239 K N 0.941 121.329 120.400 -0.019 0.000 2.113 239 K HA -0.217 4.102 4.320 -0.001 0.000 0.208 239 K C 2.098 178.761 176.600 0.106 0.000 1.047 239 K CA 1.405 57.724 56.287 0.053 0.000 0.928 239 K CB -0.146 32.394 32.500 0.065 0.000 0.716 239 K HN 0.313 nan 8.250 nan 0.000 0.446 240 K N 0.352 120.795 120.400 0.072 0.000 2.057 240 K HA -0.034 4.285 4.320 -0.001 0.000 0.206 240 K C 2.144 178.814 176.600 0.117 0.000 1.050 240 K CA 1.247 57.584 56.287 0.083 0.000 0.935 240 K CB -0.060 32.475 32.500 0.059 0.000 0.715 240 K HN 0.158 nan 8.250 nan 0.000 0.439 241 M N 0.142 119.820 119.600 0.130 0.000 2.229 241 M HA -0.100 4.379 4.480 -0.001 0.000 0.264 241 M C 2.136 178.588 176.300 0.254 0.000 1.063 241 M CA 1.142 56.539 55.300 0.162 0.000 1.114 241 M CB -0.085 32.597 32.600 0.136 0.000 1.387 241 M HN 0.117 nan 8.290 nan 0.000 0.420 242 M N -0.457 119.284 119.600 0.236 0.000 2.229 242 M HA -0.064 4.416 4.480 -0.001 0.000 0.264 242 M C 2.204 178.726 176.300 0.370 0.000 1.063 242 M CA 1.352 56.869 55.300 0.361 0.000 1.114 242 M CB -0.977 31.785 32.600 0.270 0.000 1.387 242 M HN 0.291 nan 8.290 nan 0.000 0.420 243 A N -0.390 122.565 122.820 0.224 0.000 2.178 243 A HA 0.023 4.343 4.320 -0.001 0.000 0.211 243 A C 1.957 179.575 177.584 0.058 0.000 1.157 243 A CA 1.386 53.493 52.037 0.116 0.000 0.780 243 A CB -0.546 18.509 19.000 0.091 0.000 0.828 243 A HN 0.555 nan 8.150 nan 0.000 0.476 244 T N -3.623 110.996 114.554 0.108 0.000 2.971 244 T HA 0.196 4.546 4.350 -0.001 0.000 0.252 244 T C 0.573 175.315 174.700 0.070 0.000 1.022 244 T CA 0.059 62.200 62.100 0.068 0.000 0.980 244 T CB -0.685 68.233 68.868 0.084 0.000 1.044 244 T HN 0.482 nan 8.240 nan 0.000 0.501 245 Y N 2.798 123.118 120.300 0.033 0.000 2.526 245 Y HA 0.520 5.070 4.550 -0.001 0.000 0.330 245 Y C -0.006 175.904 175.900 0.016 0.000 1.156 245 Y CA -1.636 56.478 58.100 0.024 0.000 1.419 245 Y CB 0.502 38.978 38.460 0.027 0.000 1.250 245 Y HN -0.239 nan 8.280 nan 0.000 0.540 246 K N 4.716 125.133 120.400 0.030 0.000 2.270 246 K HA 0.070 4.389 4.320 -0.001 0.000 0.276 246 K C 0.040 176.623 176.600 -0.028 0.000 1.023 246 K CA -0.005 56.256 56.287 -0.043 0.000 0.955 246 K CB 0.978 33.480 32.500 0.003 0.000 0.975 246 K HN 1.071 nan 8.250 nan 0.000 0.471 247 E N 0.000 120.150 120.200 -0.083 0.000 2.725 247 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 247 E CA 0.000 56.376 56.400 -0.041 0.000 0.976 247 E CB 0.000 29.703 29.700 0.005 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440