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 3es8_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKITDLELHA VGIPRHTGFV NKHVIVKIHT DEGLTGIGEM SDFSHLPLYS DATA SEQUENCE VDLHDLKQGL LSILLGQNPF DLMKINKELT DNFPETMYYY EKGSFIRNGI DATA SEQUENCE DNALHDLCAK YLDISVSDFL GGRVKEKIKV CYPIFRHRFS EEVESNLDVV DATA SEQUENCE RQKLEQGFDV FRLYVGKNLD ADEEFLSRVK EEFGSRVRIK SYDFSHLLNW DATA SEQUENCE KDAHRAIKRL TKYDLGLEMI ESPAPRNDFD GLYQLRLKTD YPISEHVWSF DATA SEQUENCE KQQQEMIKKD AIDIFNISPV FIGGLTSAKK AAYAAEVASK DVVLGTTQEL DATA SEQUENCE SVGTAAMAHL GCSLTNINHT SDPTGPELYV GDVVKNRVTY KDGYLYAPDR DATA SEQUENCE SVKGLGIELD ESLLAKYQVP DLSWDNVTVH QLQDRTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.483 32.600 -0.195 0.000 1.302 2 K N 4.354 124.748 120.400 -0.011 0.000 2.527 2 K HA 0.757 5.104 4.320 0.045 0.000 0.260 2 K C -1.243 175.364 176.600 0.011 0.000 0.937 2 K CA -0.962 55.327 56.287 0.002 0.000 0.826 2 K CB 1.911 34.418 32.500 0.012 0.000 1.359 2 K HN 0.623 nan 8.250 nan 0.000 0.434 3 I N 2.648 123.224 120.570 0.010 0.000 2.618 3 I HA -0.032 4.166 4.170 0.045 0.000 0.284 3 I C 0.948 177.087 176.117 0.035 0.000 1.146 3 I CA 0.164 61.476 61.300 0.020 0.000 1.425 3 I CB 1.053 39.059 38.000 0.009 0.000 1.383 3 I HN 1.023 nan 8.210 nan 0.000 0.562 4 T N -0.545 114.044 114.554 0.057 0.000 2.954 4 T HA 0.225 4.602 4.350 0.045 0.000 0.252 4 T C 0.041 174.788 174.700 0.077 0.000 0.983 4 T CA -0.199 61.937 62.100 0.061 0.000 0.941 4 T CB 0.424 69.328 68.868 0.060 0.000 1.141 4 T HN 0.578 nan 8.240 nan 0.000 0.500 5 D N -0.439 120.028 120.400 0.111 0.000 2.622 5 D HA 0.639 5.306 4.640 0.045 0.000 0.255 5 D C -2.164 174.185 176.300 0.082 0.000 1.246 5 D CA -0.672 53.405 54.000 0.129 0.000 0.795 5 D CB 2.218 43.139 40.800 0.201 0.000 1.369 5 D HN 0.232 nan 8.370 nan 0.000 0.425 6 L N 0.484 121.737 121.223 0.050 0.000 2.434 6 L HA 0.686 5.053 4.340 0.045 0.000 0.260 6 L C -1.519 175.324 176.870 -0.045 0.000 0.983 6 L CA -0.194 54.619 54.840 -0.045 0.000 0.820 6 L CB 2.151 44.191 42.059 -0.032 0.000 1.361 6 L HN 0.428 nan 8.230 nan 0.000 0.410 7 E N 4.146 124.272 120.200 -0.124 0.000 2.272 7 E HA 0.598 4.975 4.350 0.045 0.000 0.269 7 E C -1.633 174.804 176.600 -0.272 0.000 0.877 7 E CA -0.607 55.679 56.400 -0.190 0.000 0.755 7 E CB 2.247 31.856 29.700 -0.152 0.000 1.192 7 E HN 0.554 nan 8.360 nan 0.000 0.422 8 L N 3.974 124.992 121.223 -0.341 0.000 2.342 8 L HA 0.404 4.771 4.340 0.045 0.000 0.276 8 L C -0.787 175.882 176.870 -0.336 0.000 0.997 8 L CA -0.757 53.931 54.840 -0.254 0.000 0.838 8 L CB 0.962 42.929 42.059 -0.153 0.000 1.224 8 L HN 0.436 nan 8.230 nan 0.000 0.416 9 H N 2.974 122.038 119.070 -0.009 0.000 2.581 9 H HA 0.474 5.057 4.556 0.046 0.000 0.308 9 H C -0.112 175.209 175.328 -0.012 0.000 1.040 9 H CA -0.461 55.584 56.048 -0.006 0.000 1.231 9 H CB 1.884 31.652 29.762 0.011 0.000 1.396 9 H HN 0.672 nan 8.280 nan 0.000 0.467 10 A N 3.659 126.515 122.820 0.060 0.000 2.331 10 A HA 0.533 4.880 4.320 0.045 0.000 0.283 10 A C 0.336 177.944 177.584 0.039 0.000 1.142 10 A CA -0.511 51.530 52.037 0.007 0.000 0.812 10 A CB 0.345 19.297 19.000 -0.080 0.000 1.074 10 A HN 0.511 nan 8.150 nan 0.000 0.497 11 V N -0.299 119.639 119.914 0.041 0.000 2.962 11 V HA 0.950 5.097 4.120 0.045 0.000 0.313 11 V C 0.070 176.178 176.094 0.023 0.000 1.099 11 V CA -0.202 62.133 62.300 0.059 0.000 0.971 11 V CB 1.662 33.529 31.823 0.073 0.000 1.028 11 V HN 1.377 nan 8.190 nan 0.000 0.430 12 G N 2.766 111.588 108.800 0.037 0.000 2.502 12 G HA2 0.742 4.729 3.960 0.045 0.000 0.311 12 G HA3 0.742 4.729 3.960 0.045 0.000 0.311 12 G C -1.071 173.818 174.900 -0.018 0.000 1.270 12 G CA -0.587 44.504 45.100 -0.016 0.000 0.948 12 G HN 0.801 nan 8.290 nan 0.000 0.487 13 I N 4.589 125.093 120.570 -0.110 0.000 2.468 13 I HA 0.309 4.506 4.170 0.045 0.000 0.284 13 I C -2.213 173.871 176.117 -0.056 0.000 1.038 13 I CA -2.273 58.883 61.300 -0.241 0.000 1.083 13 I CB 3.286 40.975 38.000 -0.518 0.000 1.223 13 I HN 0.302 nan 8.210 nan 0.000 0.443 14 P HA 0.291 nan 4.420 nan 0.000 0.274 14 P C -0.842 176.505 177.300 0.077 0.000 1.237 14 P CA -0.376 62.746 63.100 0.037 0.000 0.793 14 P CB 1.109 32.814 31.700 0.008 0.000 0.977 15 R N 0.083 120.618 120.500 0.058 0.000 2.691 15 R HA 0.322 4.689 4.340 0.045 0.000 0.259 15 R C 1.535 177.782 176.300 -0.087 0.000 1.048 15 R CA -0.596 55.470 56.100 -0.057 0.000 1.086 15 R CB 0.166 30.407 30.300 -0.099 0.000 1.166 15 R HN 0.554 nan 8.270 nan 0.000 0.526 16 H N -0.597 118.500 119.070 0.045 0.000 2.521 16 H HA -0.094 4.489 4.556 0.046 0.000 0.286 16 H C 1.651 177.011 175.328 0.053 0.000 1.034 16 H CA 1.860 57.945 56.048 0.062 0.000 1.278 16 H CB 0.220 30.033 29.762 0.084 0.000 1.386 16 H HN 0.665 nan 8.280 nan 0.000 0.567 17 T N -3.712 110.914 114.554 0.120 0.000 3.085 17 T HA 0.152 4.529 4.350 0.045 0.000 0.263 17 T C 1.964 176.687 174.700 0.038 0.000 1.127 17 T CA 0.617 62.753 62.100 0.060 0.000 1.103 17 T CB 0.128 68.961 68.868 -0.059 0.000 0.921 17 T HN 0.537 nan 8.240 nan 0.000 0.510 18 G N 0.685 109.510 108.800 0.041 0.000 2.213 18 G HA2 -0.217 3.770 3.960 0.045 0.000 0.236 18 G HA3 -0.217 3.770 3.960 0.045 0.000 0.236 18 G C -0.116 174.792 174.900 0.013 0.000 0.991 18 G CA -0.152 44.963 45.100 0.025 0.000 0.629 18 G HN 0.617 nan 8.290 nan 0.000 0.517 19 F N 2.056 121.932 119.950 -0.124 0.000 2.484 19 F HA 0.520 5.072 4.527 0.042 0.000 0.360 19 F C 0.549 176.295 175.800 -0.090 0.000 1.101 19 F CA -0.169 57.748 58.000 -0.139 0.000 1.251 19 F CB 1.139 39.990 39.000 -0.248 0.000 1.132 19 F HN 0.052 nan 8.300 nan 0.000 0.570 20 V N 6.816 126.458 119.914 -0.453 0.000 2.384 20 V HA 0.315 4.462 4.120 0.045 0.000 0.287 20 V C -0.290 175.677 176.094 -0.212 0.000 1.020 20 V CA -1.003 61.169 62.300 -0.213 0.000 0.850 20 V CB 1.178 32.871 31.823 -0.216 0.000 0.987 20 V HN 0.700 nan 8.190 nan 0.000 0.436 21 N N 3.865 122.566 118.700 0.001 0.000 2.430 21 N HA 0.510 5.277 4.740 0.045 0.000 0.298 21 N C -0.783 174.546 175.510 -0.302 0.000 1.130 21 N CA -0.740 52.245 53.050 -0.108 0.000 0.894 21 N CB 2.501 40.985 38.487 -0.005 0.000 1.209 21 N HN 0.537 nan 8.380 nan 0.000 0.503 22 K N 1.225 121.372 120.400 -0.421 0.000 2.244 22 K HA 0.414 4.761 4.320 0.045 0.000 0.260 22 K C -0.707 175.646 176.600 -0.412 0.000 0.951 22 K CA -0.589 55.497 56.287 -0.335 0.000 0.826 22 K CB 1.528 33.859 32.500 -0.281 0.000 1.108 22 K HN 0.520 nan 8.250 nan 0.000 0.433 23 H N 0.057 119.109 119.070 -0.029 0.000 2.855 23 H HA 0.476 5.060 4.556 0.047 0.000 0.363 23 H C -0.945 174.429 175.328 0.078 0.000 1.185 23 H CA -1.014 55.062 56.048 0.047 0.000 1.174 23 H CB 2.085 31.788 29.762 -0.099 0.000 1.857 23 H HN 0.138 nan 8.280 nan 0.000 0.565 24 V N 2.871 122.954 119.914 0.283 0.000 2.525 24 V HA 0.158 4.305 4.120 0.045 0.000 0.299 24 V C -0.170 176.003 176.094 0.132 0.000 1.034 24 V CA -0.702 61.699 62.300 0.168 0.000 0.863 24 V CB 1.833 33.753 31.823 0.162 0.000 0.999 24 V HN 0.459 nan 8.190 nan 0.000 0.423 25 I N 5.399 126.035 120.570 0.110 0.000 2.395 25 I HA 0.383 4.580 4.170 0.045 0.000 0.289 25 I C 0.160 176.332 176.117 0.091 0.000 1.023 25 I CA -0.131 61.227 61.300 0.095 0.000 1.350 25 I CB 1.585 39.649 38.000 0.107 0.000 1.409 25 I HN 0.247 nan 8.210 nan 0.000 0.507 26 V N 7.355 127.300 119.914 0.051 0.000 2.547 26 V HA 0.451 4.598 4.120 0.045 0.000 0.299 26 V C 0.079 176.169 176.094 -0.008 0.000 1.040 26 V CA -0.870 61.435 62.300 0.008 0.000 0.913 26 V CB 2.034 33.854 31.823 -0.005 0.000 0.992 26 V HN 0.625 nan 8.190 nan 0.000 0.449 27 K N 4.444 124.798 120.400 -0.076 0.000 2.507 27 K HA 0.630 4.977 4.320 0.045 0.000 0.252 27 K C -1.447 174.949 176.600 -0.340 0.000 0.943 27 K CA -0.424 55.757 56.287 -0.176 0.000 0.808 27 K CB 2.215 34.621 32.500 -0.156 0.000 1.142 27 K HN 0.526 nan 8.250 nan 0.000 0.426 28 I N 4.097 124.489 120.570 -0.295 0.000 2.355 28 I HA 0.259 4.456 4.170 0.045 0.000 0.288 28 I C -0.147 175.816 176.117 -0.257 0.000 0.999 28 I CA -0.860 60.292 61.300 -0.246 0.000 1.163 28 I CB 0.879 38.814 38.000 -0.108 0.000 1.316 28 I HN 0.458 nan 8.210 nan 0.000 0.454 29 H N 3.860 122.939 119.070 0.015 0.000 2.483 29 H HA 0.536 5.120 4.556 0.046 0.000 0.338 29 H C 0.072 175.406 175.328 0.011 0.000 1.152 29 H CA -0.425 55.634 56.048 0.018 0.000 1.264 29 H CB 1.943 31.719 29.762 0.023 0.000 1.510 29 H HN 0.579 nan 8.280 nan 0.000 0.530 30 T N -2.117 112.528 114.554 0.153 0.000 2.910 30 T HA 0.123 4.500 4.350 0.045 0.000 0.287 30 T C 0.831 175.574 174.700 0.072 0.000 1.050 30 T CA -0.782 61.366 62.100 0.081 0.000 1.011 30 T CB 1.417 70.312 68.868 0.046 0.000 1.195 30 T HN 0.457 nan 8.240 nan 0.000 0.540 31 D N 0.060 120.490 120.400 0.050 0.000 2.144 31 D HA -0.127 4.540 4.640 0.045 0.000 0.200 31 D C 1.172 177.501 176.300 0.049 0.000 0.978 31 D CA 1.055 55.080 54.000 0.042 0.000 0.833 31 D CB -0.464 40.356 40.800 0.034 0.000 0.961 31 D HN 0.815 nan 8.370 nan 0.000 0.470 32 E N -0.146 120.092 120.200 0.064 0.000 2.485 32 E HA 0.228 4.605 4.350 0.045 0.000 0.194 32 E C 1.129 177.779 176.600 0.082 0.000 1.098 32 E CA 0.294 56.744 56.400 0.083 0.000 0.878 32 E CB -0.138 29.642 29.700 0.133 0.000 0.939 32 E HN 0.515 nan 8.360 nan 0.000 0.503 33 G N 1.445 110.287 108.800 0.070 0.000 2.205 33 G HA2 -0.322 3.666 3.960 0.045 0.000 0.261 33 G HA3 -0.322 3.666 3.960 0.045 0.000 0.261 33 G C 0.257 175.212 174.900 0.091 0.000 0.980 33 G CA -0.054 45.084 45.100 0.063 0.000 0.632 33 G HN 0.314 nan 8.290 nan 0.000 0.533 34 L N 1.714 123.005 121.223 0.113 0.000 2.367 34 L HA 0.510 4.877 4.340 0.045 0.000 0.275 34 L C 0.252 177.197 176.870 0.124 0.000 1.129 34 L CA 0.201 55.114 54.840 0.122 0.000 0.839 34 L CB 1.100 43.256 42.059 0.162 0.000 1.133 34 L HN 0.153 nan 8.230 nan 0.000 0.453 35 T N 2.737 117.365 114.554 0.123 0.000 2.841 35 T HA 0.545 4.923 4.350 0.045 0.000 0.283 35 T C 0.030 174.757 174.700 0.045 0.000 1.000 35 T CA -0.508 61.662 62.100 0.117 0.000 0.977 35 T CB 1.721 70.722 68.868 0.222 0.000 0.979 35 T HN 0.716 nan 8.240 nan 0.000 0.446 36 G N 2.031 110.827 108.800 -0.007 0.000 2.388 36 G HA2 0.715 4.702 3.960 0.045 0.000 0.330 36 G HA3 0.715 4.702 3.960 0.045 0.000 0.330 36 G C -0.487 174.401 174.900 -0.020 0.000 1.142 36 G CA -0.876 44.217 45.100 -0.012 0.000 0.908 36 G HN 0.901 nan 8.290 nan 0.000 0.473 37 I N 0.142 120.715 120.570 0.005 0.000 2.562 37 I HA 0.973 5.170 4.170 0.045 0.000 0.301 37 I C 0.258 176.385 176.117 0.016 0.000 1.003 37 I CA -0.986 60.320 61.300 0.010 0.000 1.127 37 I CB 2.418 40.434 38.000 0.027 0.000 1.304 37 I HN 0.641 nan 8.210 nan 0.000 0.446 38 G N 3.422 112.231 108.800 0.015 0.000 2.866 38 G HA2 0.581 4.568 3.960 0.045 0.000 0.289 38 G HA3 0.581 4.568 3.960 0.045 0.000 0.289 38 G C -2.010 172.899 174.900 0.015 0.000 1.396 38 G CA -0.574 44.536 45.100 0.016 0.000 0.848 38 G HN 0.831 nan 8.290 nan 0.000 0.515 39 E N -0.237 119.967 120.200 0.007 0.000 2.287 39 E HA 0.388 4.765 4.350 0.045 0.000 0.274 39 E C -0.942 175.657 176.600 -0.001 0.000 0.896 39 E CA -0.550 55.852 56.400 0.003 0.000 0.788 39 E CB 1.558 31.238 29.700 -0.033 0.000 1.244 39 E HN 0.376 nan 8.360 nan 0.000 0.408 40 M N 3.156 122.785 119.600 0.047 0.000 2.365 40 M HA 0.253 4.760 4.480 0.045 0.000 0.350 40 M C -0.500 175.760 176.300 -0.066 0.000 1.274 40 M CA -0.362 54.947 55.300 0.015 0.000 1.252 40 M CB 1.006 33.751 32.600 0.241 0.000 1.297 40 M HN 0.273 nan 8.290 nan 0.000 0.438 41 S N 1.806 117.389 115.700 -0.195 0.000 2.548 41 S HA 0.074 4.571 4.470 0.045 0.000 0.277 41 S C 0.114 174.435 174.600 -0.465 0.000 1.315 41 S CA -0.475 57.641 58.200 -0.141 0.000 1.050 41 S CB 0.521 63.626 63.200 -0.158 0.000 0.918 41 S HN 0.763 nan 8.310 nan 0.000 0.497 42 D N 0.657 120.879 120.400 -0.296 0.000 3.301 42 D HA -0.197 4.470 4.640 0.045 0.000 0.220 42 D C -0.360 175.621 176.300 -0.532 0.000 1.173 42 D CA 0.373 54.059 54.000 -0.524 0.000 0.974 42 D CB -0.989 39.646 40.800 -0.276 0.000 0.853 42 D HN 0.555 nan 8.370 nan 0.000 0.396 43 F N 0.418 120.179 119.950 -0.316 0.000 2.780 43 F HA 0.055 4.604 4.527 0.037 0.000 0.299 43 F C 2.034 177.751 175.800 -0.139 0.000 1.146 43 F CA 0.323 58.294 58.000 -0.047 0.000 1.428 43 F CB 0.319 39.271 39.000 -0.080 0.000 1.115 43 F HN 0.099 nan 8.300 nan 0.000 0.583 44 S N 0.269 115.864 115.700 -0.175 0.000 3.544 44 S HA 0.057 4.554 4.470 0.045 0.000 0.227 44 S C -0.147 174.475 174.600 0.037 0.000 1.387 44 S CA 0.102 58.154 58.200 -0.247 0.000 1.182 44 S CB -0.963 62.124 63.200 -0.190 0.000 1.243 44 S HN 0.207 nan 8.310 nan 0.000 0.467 45 H N 0.447 119.692 119.070 0.292 0.000 2.797 45 H HA 0.334 4.919 4.556 0.047 0.000 0.372 45 H C 0.041 175.512 175.328 0.238 0.000 1.168 45 H CA -0.945 55.120 56.048 0.029 0.000 1.163 45 H CB 1.016 30.405 29.762 -0.622 0.000 1.778 45 H HN 0.090 nan 8.280 nan 0.000 0.551 46 L N 3.171 124.521 121.223 0.211 0.000 2.492 46 L HA 0.055 4.422 4.340 0.045 0.000 0.280 46 L C -1.713 175.304 176.870 0.244 0.000 1.240 46 L CA -0.901 54.006 54.840 0.113 0.000 0.831 46 L CB -0.537 41.584 42.059 0.103 0.000 1.100 46 L HN 0.399 nan 8.230 nan 0.000 0.505 47 P HA -0.002 nan 4.420 nan 0.000 0.274 47 P C -0.088 177.006 177.300 -0.344 0.000 1.237 47 P CA -0.632 62.309 63.100 -0.265 0.000 0.793 47 P CB 0.864 32.288 31.700 -0.460 0.000 0.977 48 L N 3.714 124.696 121.223 -0.402 0.000 2.511 48 L HA 0.145 4.512 4.340 0.045 0.000 0.239 48 L C -0.656 176.112 176.870 -0.170 0.000 1.400 48 L CA -0.043 54.418 54.840 -0.632 0.000 1.226 48 L CB -1.977 39.704 42.059 -0.630 0.000 1.475 48 L HN 0.271 nan 8.230 nan 0.000 0.428 49 Y N -0.986 119.464 120.300 0.250 0.000 2.625 49 Y HA 0.841 5.394 4.550 0.006 0.000 0.338 49 Y C -0.677 175.496 175.900 0.455 0.000 1.123 49 Y CA -1.650 56.633 58.100 0.306 0.000 1.046 49 Y CB 0.505 39.051 38.460 0.143 0.000 1.299 49 Y HN 0.096 nan 8.280 nan 0.000 0.464 50 S N 0.270 116.317 115.700 0.579 0.000 2.568 50 S HA 0.800 5.298 4.470 0.045 0.000 0.293 50 S C -1.306 173.410 174.600 0.193 0.000 1.089 50 S CA -0.862 57.518 58.200 0.299 0.000 0.945 50 S CB 1.668 64.906 63.200 0.064 0.000 1.077 50 S HN 0.727 nan 8.310 nan 0.000 0.485 51 V N 2.341 122.298 119.914 0.071 0.000 2.546 51 V HA 0.274 4.421 4.120 0.045 0.000 0.284 51 V C 0.301 176.348 176.094 -0.080 0.000 1.050 51 V CA -0.536 61.774 62.300 0.016 0.000 0.981 51 V CB 1.143 32.971 31.823 0.008 0.000 0.990 51 V HN 0.996 nan 8.190 nan 0.000 0.474 52 D N 3.946 124.322 120.400 -0.041 0.000 2.338 52 D HA 0.124 4.791 4.640 0.045 0.000 0.255 52 D C 0.918 177.147 176.300 -0.119 0.000 1.237 52 D CA 0.084 54.046 54.000 -0.064 0.000 0.883 52 D CB 1.206 42.011 40.800 0.007 0.000 1.087 52 D HN 0.470 nan 8.370 nan 0.000 0.485 53 L N 3.967 125.033 121.223 -0.262 0.000 2.291 53 L HA -0.128 4.239 4.340 0.045 0.000 0.214 53 L C 2.075 178.793 176.870 -0.253 0.000 1.120 53 L CA 0.448 55.116 54.840 -0.286 0.000 0.799 53 L CB -0.293 41.549 42.059 -0.362 0.000 0.925 53 L HN 0.512 nan 8.230 nan 0.000 0.446 54 H N -0.656 118.395 119.070 -0.031 0.000 2.326 54 H HA -0.179 4.405 4.556 0.047 0.000 0.301 54 H C 1.751 177.075 175.328 -0.006 0.000 1.081 54 H CA 1.870 57.906 56.048 -0.019 0.000 1.334 54 H CB -0.199 29.553 29.762 -0.017 0.000 1.385 54 H HN 0.369 nan 8.280 nan 0.000 0.504 55 D N 0.645 121.107 120.400 0.103 0.000 2.117 55 D HA -0.129 4.538 4.640 0.045 0.000 0.197 55 D C 2.273 178.608 176.300 0.059 0.000 0.987 55 D CA 0.440 54.481 54.000 0.070 0.000 0.829 55 D CB -0.123 40.709 40.800 0.054 0.000 0.961 55 D HN 0.077 nan 8.370 nan 0.000 0.460 56 L N 0.991 122.238 121.223 0.041 0.000 2.042 56 L HA -0.142 4.225 4.340 0.045 0.000 0.210 56 L C 2.173 179.077 176.870 0.057 0.000 1.076 56 L CA 1.839 56.717 54.840 0.064 0.000 0.749 56 L CB -0.682 41.390 42.059 0.022 0.000 0.893 56 L HN 0.018 nan 8.230 nan 0.000 0.432 57 K N -1.413 119.000 120.400 0.023 0.000 2.057 57 K HA -0.215 4.132 4.320 0.045 0.000 0.207 57 K C 2.050 178.676 176.600 0.043 0.000 1.049 57 K CA 1.462 57.761 56.287 0.021 0.000 0.931 57 K CB -0.044 32.462 32.500 0.010 0.000 0.714 57 K HN 0.389 nan 8.250 nan 0.000 0.440 58 Q N -0.161 119.669 119.800 0.051 0.000 2.050 58 Q HA -0.102 4.265 4.340 0.045 0.000 0.202 58 Q C 2.242 178.276 176.000 0.057 0.000 0.980 58 Q CA 1.781 57.614 55.803 0.049 0.000 0.840 58 Q CB -0.751 28.014 28.738 0.045 0.000 0.898 58 Q HN 0.536 nan 8.270 nan 0.000 0.424 59 G N 1.140 109.984 108.800 0.075 0.000 2.459 59 G HA2 -0.224 3.763 3.960 0.045 0.000 0.217 59 G HA3 -0.224 3.763 3.960 0.045 0.000 0.217 59 G C 1.601 176.574 174.900 0.122 0.000 1.183 59 G CA 0.779 45.936 45.100 0.094 0.000 0.776 59 G HN 0.267 nan 8.290 nan 0.000 0.552 60 L N -0.208 121.097 121.223 0.137 0.000 2.056 60 L HA 0.052 4.419 4.340 0.045 0.000 0.207 60 L C 2.898 179.813 176.870 0.076 0.000 1.078 60 L CA 0.366 55.280 54.840 0.123 0.000 0.749 60 L CB -0.376 41.732 42.059 0.082 0.000 0.901 60 L HN 0.165 nan 8.230 nan 0.000 0.433 61 L N -0.691 120.565 121.223 0.056 0.000 2.083 61 L HA -0.238 4.129 4.340 0.045 0.000 0.209 61 L C 2.897 179.793 176.870 0.044 0.000 1.083 61 L CA 1.462 56.328 54.840 0.043 0.000 0.752 61 L CB -0.338 41.743 42.059 0.038 0.000 0.899 61 L HN 0.325 nan 8.230 nan 0.000 0.433 62 S N 0.071 115.799 115.700 0.047 0.000 2.383 62 S HA -0.178 4.319 4.470 0.045 0.000 0.229 62 S C 1.875 176.500 174.600 0.042 0.000 1.030 62 S CA 1.178 59.402 58.200 0.040 0.000 1.002 62 S CB -0.091 63.130 63.200 0.036 0.000 0.829 62 S HN 0.312 nan 8.310 nan 0.000 0.467 63 I N 0.835 121.440 120.570 0.058 0.000 2.400 63 I HA 0.018 4.215 4.170 0.045 0.000 0.248 63 I C 2.238 178.386 176.117 0.051 0.000 1.109 63 I CA 0.908 62.245 61.300 0.061 0.000 1.425 63 I CB -1.230 36.829 38.000 0.098 0.000 1.094 63 I HN 0.346 nan 8.210 nan 0.000 0.425 64 L N 0.291 121.543 121.223 0.048 0.000 2.209 64 L HA 0.033 4.400 4.340 0.045 0.000 0.207 64 L C 0.959 177.846 176.870 0.028 0.000 1.094 64 L CA -0.155 54.706 54.840 0.034 0.000 0.790 64 L CB -0.251 41.824 42.059 0.027 0.000 0.932 64 L HN 0.127 nan 8.230 nan 0.000 0.447 65 L N 1.733 122.974 121.223 0.030 0.000 2.667 65 L HA 0.088 4.455 4.340 0.045 0.000 0.278 65 L C 1.169 178.055 176.870 0.025 0.000 1.217 65 L CA 1.382 56.239 54.840 0.028 0.000 0.935 65 L CB -0.028 42.049 42.059 0.029 0.000 1.193 65 L HN 0.382 nan 8.230 nan 0.000 0.493 66 G N 2.349 111.163 108.800 0.024 0.000 2.199 66 G HA2 -0.246 3.741 3.960 0.045 0.000 0.254 66 G HA3 -0.246 3.741 3.960 0.045 0.000 0.254 66 G C 0.425 175.337 174.900 0.020 0.000 0.982 66 G CA 0.268 45.381 45.100 0.021 0.000 0.632 66 G HN 0.669 nan 8.290 nan 0.000 0.529 67 Q N 0.323 120.136 119.800 0.021 0.000 2.394 67 Q HA 0.199 4.566 4.340 0.045 0.000 0.248 67 Q C 0.287 176.298 176.000 0.019 0.000 0.992 67 Q CA -0.194 55.622 55.803 0.022 0.000 0.888 67 Q CB 0.783 29.535 28.738 0.023 0.000 1.257 67 Q HN 0.540 nan 8.270 nan 0.000 0.462 68 N N 2.953 121.672 118.700 0.031 0.000 2.411 68 N HA 0.067 4.834 4.740 0.045 0.000 0.259 68 N C -1.558 173.980 175.510 0.047 0.000 1.103 68 N CA -1.562 51.517 53.050 0.049 0.000 0.954 68 N CB 0.873 39.404 38.487 0.073 0.000 1.085 68 N HN 0.275 nan 8.380 nan 0.000 0.485 69 P HA -0.180 nan 4.420 nan 0.000 0.222 69 P C 0.495 177.675 177.300 -0.201 0.000 1.142 69 P CA 1.200 64.225 63.100 -0.125 0.000 0.788 69 P CB -0.017 31.553 31.700 -0.217 0.000 0.767 70 F N 0.364 120.289 119.950 -0.042 0.000 2.710 70 F HA 0.031 4.586 4.527 0.047 0.000 0.298 70 F C 1.116 176.935 175.800 0.032 0.000 1.137 70 F CA 0.572 58.583 58.000 0.018 0.000 1.444 70 F CB -0.467 38.539 39.000 0.011 0.000 1.111 70 F HN -0.190 nan 8.300 nan 0.000 0.580 71 D N 1.372 121.856 120.400 0.141 0.000 2.688 71 D HA 0.111 4.778 4.640 0.045 0.000 0.228 71 D C 1.654 177.985 176.300 0.051 0.000 1.116 71 D CA 0.256 54.313 54.000 0.094 0.000 1.023 71 D CB 0.076 40.920 40.800 0.074 0.000 1.100 71 D HN 0.275 nan 8.370 nan 0.000 0.487 72 L N 0.099 121.344 121.223 0.036 0.000 2.056 72 L HA -0.162 4.205 4.340 0.045 0.000 0.207 72 L C 2.357 179.247 176.870 0.034 0.000 1.078 72 L CA 0.734 55.577 54.840 0.006 0.000 0.749 72 L CB -0.272 41.758 42.059 -0.049 0.000 0.901 72 L HN 0.238 nan 8.230 nan 0.000 0.433 73 M N -0.005 119.621 119.600 0.043 0.000 2.067 73 M HA -0.222 4.285 4.480 0.045 0.000 0.260 73 M C 2.295 178.629 176.300 0.057 0.000 1.069 73 M CA 1.704 57.036 55.300 0.053 0.000 1.117 73 M CB -1.009 31.622 32.600 0.051 0.000 1.334 73 M HN 0.184 nan 8.290 nan 0.000 0.407 74 K N 0.665 121.096 120.400 0.052 0.000 2.009 74 K HA -0.146 4.201 4.320 0.045 0.000 0.210 74 K C 1.927 178.558 176.600 0.052 0.000 1.049 74 K CA 1.506 57.824 56.287 0.050 0.000 0.929 74 K CB -0.200 32.328 32.500 0.047 0.000 0.714 74 K HN 0.234 nan 8.250 nan 0.000 0.440 75 I N 1.484 122.083 120.570 0.048 0.000 2.226 75 I HA -0.300 3.897 4.170 0.045 0.000 0.245 75 I C 2.190 178.345 176.117 0.062 0.000 1.100 75 I CA 1.095 62.425 61.300 0.050 0.000 1.374 75 I CB -0.435 37.586 38.000 0.036 0.000 1.057 75 I HN 0.316 nan 8.210 nan 0.000 0.413 76 N N 0.886 119.624 118.700 0.063 0.000 2.244 76 N HA -0.201 4.566 4.740 0.045 0.000 0.183 76 N C 1.832 177.391 175.510 0.081 0.000 1.016 76 N CA 1.071 54.165 53.050 0.074 0.000 0.866 76 N CB -0.053 38.482 38.487 0.080 0.000 0.980 76 N HN 0.246 nan 8.380 nan 0.000 0.430 77 K N 1.876 122.321 120.400 0.076 0.000 2.025 77 K HA -0.063 4.284 4.320 0.045 0.000 0.207 77 K C 1.659 178.301 176.600 0.071 0.000 1.049 77 K CA 1.321 57.652 56.287 0.074 0.000 0.933 77 K CB -0.127 32.412 32.500 0.065 0.000 0.714 77 K HN 0.177 nan 8.250 nan 0.000 0.438 78 E N 0.119 120.361 120.200 0.069 0.000 2.153 78 E HA -0.151 4.226 4.350 0.045 0.000 0.194 78 E C 2.021 178.683 176.600 0.103 0.000 0.988 78 E CA 1.172 57.613 56.400 0.068 0.000 0.811 78 E CB -0.118 29.619 29.700 0.062 0.000 0.746 78 E HN 0.269 nan 8.360 nan 0.000 0.466 79 L N 0.510 121.815 121.223 0.136 0.000 2.056 79 L HA -0.160 4.207 4.340 0.045 0.000 0.207 79 L C 2.535 179.564 176.870 0.264 0.000 1.078 79 L CA 1.214 56.195 54.840 0.235 0.000 0.749 79 L CB -0.472 41.683 42.059 0.159 0.000 0.901 79 L HN 0.141 nan 8.230 nan 0.000 0.433 80 T N -1.191 113.450 114.554 0.145 0.000 2.821 80 T HA -0.152 4.225 4.350 0.045 0.000 0.267 80 T C 1.405 176.152 174.700 0.078 0.000 1.046 80 T CA 1.240 63.404 62.100 0.106 0.000 1.139 80 T CB -0.214 68.684 68.868 0.050 0.000 0.871 80 T HN 0.284 nan 8.240 nan 0.000 0.454 81 D N 1.305 121.738 120.400 0.055 0.000 2.178 81 D HA -0.042 4.625 4.640 0.045 0.000 0.201 81 D C 1.802 178.071 176.300 -0.052 0.000 0.980 81 D CA 1.030 55.036 54.000 0.011 0.000 0.842 81 D CB -0.371 40.436 40.800 0.012 0.000 0.948 81 D HN 0.367 nan 8.370 nan 0.000 0.472 82 N N -1.215 117.430 118.700 -0.091 0.000 2.392 82 N HA 0.050 4.817 4.740 0.045 0.000 0.177 82 N C -0.301 174.759 175.510 -0.749 0.000 1.066 82 N CA 0.232 53.050 53.050 -0.386 0.000 0.895 82 N CB 0.360 38.581 38.487 -0.444 0.000 0.988 82 N HN 0.032 nan 8.380 nan 0.000 0.457 83 F N 0.124 120.084 119.950 0.016 0.000 2.646 83 F HA 0.403 4.943 4.527 0.022 0.000 0.336 83 F C -2.439 173.365 175.800 0.007 0.000 1.437 83 F CA -2.403 55.606 58.000 0.016 0.000 1.142 83 F CB 0.998 40.009 39.000 0.019 0.000 1.530 83 F HN -0.290 nan 8.300 nan 0.000 0.591 84 P HA -0.048 nan 4.420 nan 0.000 0.266 84 P C -0.027 177.319 177.300 0.076 0.000 1.186 84 P CA 0.290 63.427 63.100 0.062 0.000 0.767 84 P CB 0.685 32.406 31.700 0.035 0.000 0.820 85 E N 0.566 120.795 120.200 0.050 0.000 2.360 85 E HA 0.081 4.458 4.350 0.045 0.000 0.269 85 E C 0.746 177.402 176.600 0.094 0.000 1.022 85 E CA 0.355 56.789 56.400 0.057 0.000 0.887 85 E CB 0.363 30.069 29.700 0.011 0.000 0.990 85 E HN 0.501 nan 8.360 nan 0.000 0.426 86 T N 0.401 115.028 114.554 0.121 0.000 3.044 86 T HA 0.136 4.514 4.350 0.045 0.000 0.260 86 T C 0.939 175.732 174.700 0.155 0.000 1.019 86 T CA -0.287 61.887 62.100 0.124 0.000 0.921 86 T CB 0.063 68.999 68.868 0.115 0.000 1.053 86 T HN 0.552 nan 8.240 nan 0.000 0.533 87 M N 0.015 119.753 119.600 0.231 0.000 2.899 87 M HA -0.164 4.344 4.480 0.045 0.000 0.195 87 M C -0.842 175.484 176.300 0.043 0.000 0.603 87 M CA 0.524 56.023 55.300 0.331 0.000 0.712 87 M CB -1.901 30.865 32.600 0.277 0.000 2.569 87 M HN 0.660 nan 8.290 nan 0.000 0.406 88 Y N -0.355 119.771 120.300 -0.290 0.000 2.393 88 Y HA 0.383 4.938 4.550 0.008 0.000 0.341 88 Y C 0.442 175.898 175.900 -0.741 0.000 0.988 88 Y CA -1.117 56.625 58.100 -0.596 0.000 1.078 88 Y CB 0.649 38.939 38.460 -0.283 0.000 1.203 88 Y HN 0.196 nan 8.280 nan 0.000 0.453 89 Y N 4.581 123.679 120.300 -2.003 0.000 2.114 89 Y HA -0.249 4.319 4.550 0.029 0.000 0.282 89 Y C 0.151 175.370 175.900 -1.136 0.000 1.165 89 Y CA 2.043 59.152 58.100 -1.652 0.000 1.148 89 Y CB -0.358 36.940 38.460 -1.937 0.000 0.972 89 Y HN 0.649 nan 8.280 nan 0.000 0.504 90 Y N 1.094 120.638 120.300 -1.260 0.000 2.833 90 Y HA 0.300 4.870 4.550 0.033 0.000 0.339 90 Y C 0.099 175.806 175.900 -0.322 0.000 1.032 90 Y CA -1.179 56.610 58.100 -0.519 0.000 1.450 90 Y CB -0.736 37.532 38.460 -0.320 0.000 1.296 90 Y HN -0.031 nan 8.280 nan 0.000 0.535 91 E N 1.408 121.506 120.200 -0.170 0.000 2.328 91 E HA 0.038 4.415 4.350 0.045 0.000 0.265 91 E C 0.693 176.925 176.600 -0.613 0.000 1.057 91 E CA 0.237 56.581 56.400 -0.092 0.000 0.916 91 E CB 0.613 30.326 29.700 0.023 0.000 0.993 91 E HN 0.379 nan 8.360 nan 0.000 0.446 92 K N 2.972 123.089 120.400 -0.472 0.000 2.211 92 K HA -0.120 4.228 4.320 0.045 0.000 0.204 92 K C 1.684 178.095 176.600 -0.315 0.000 1.047 92 K CA 1.107 57.049 56.287 -0.576 0.000 0.935 92 K CB 0.019 32.585 32.500 0.110 0.000 0.728 92 K HN 0.663 nan 8.250 nan 0.000 0.452 93 G N 0.606 109.336 108.800 -0.118 0.000 2.443 93 G HA2 -0.209 3.778 3.960 0.045 0.000 0.219 93 G HA3 -0.209 3.778 3.960 0.045 0.000 0.219 93 G C 1.459 176.268 174.900 -0.152 0.000 1.131 93 G CA 0.590 45.668 45.100 -0.037 0.000 0.775 93 G HN 0.171 nan 8.290 nan 0.000 0.547 94 S N 0.685 116.277 115.700 -0.179 0.000 2.371 94 S HA -0.008 4.489 4.470 0.045 0.000 0.224 94 S C 1.976 176.580 174.600 0.008 0.000 1.029 94 S CA 0.760 58.918 58.200 -0.070 0.000 0.978 94 S CB -0.305 62.901 63.200 0.011 0.000 0.833 94 S HN 0.304 nan 8.310 nan 0.000 0.466 95 F N 1.759 121.614 119.950 -0.159 0.000 2.126 95 F HA -0.003 4.581 4.527 0.095 0.000 0.299 95 F C 2.056 177.718 175.800 -0.230 0.000 1.096 95 F CA -0.145 57.672 58.000 -0.305 0.000 1.255 95 F CB -1.396 37.209 39.000 -0.658 0.000 0.997 95 F HN 0.167 nan 8.300 nan 0.000 0.479 96 I N -0.012 120.546 120.570 -0.021 0.000 2.142 96 I HA -0.296 3.901 4.170 0.045 0.000 0.240 96 I C 2.605 178.625 176.117 -0.162 0.000 1.078 96 I CA 1.349 62.596 61.300 -0.089 0.000 1.343 96 I CB -0.448 37.372 38.000 -0.300 0.000 1.046 96 I HN 0.028 nan 8.210 nan 0.000 0.405 97 R N 0.421 120.798 120.500 -0.205 0.000 2.096 97 R HA -0.213 4.155 4.340 0.045 0.000 0.235 97 R C 2.098 178.373 176.300 -0.041 0.000 1.127 97 R CA 1.885 57.911 56.100 -0.124 0.000 0.968 97 R CB -0.659 29.597 30.300 -0.073 0.000 0.861 97 R HN 0.407 nan 8.270 nan 0.000 0.440 98 N N 0.301 118.987 118.700 -0.023 0.000 2.043 98 N HA -0.139 4.628 4.740 0.045 0.000 0.193 98 N C 1.906 177.412 175.510 -0.007 0.000 1.037 98 N CA 1.861 54.906 53.050 -0.008 0.000 0.851 98 N CB -0.491 37.986 38.487 -0.016 0.000 1.027 98 N HN 0.197 nan 8.380 nan 0.000 0.422 99 G N 0.396 109.190 108.800 -0.010 0.000 2.450 99 G HA2 -0.162 3.825 3.960 0.045 0.000 0.220 99 G HA3 -0.162 3.825 3.960 0.045 0.000 0.220 99 G C 1.363 176.266 174.900 0.005 0.000 1.130 99 G CA 0.802 45.904 45.100 0.003 0.000 0.760 99 G HN 0.294 nan 8.290 nan 0.000 0.557 100 I N 1.213 121.779 120.570 -0.006 0.000 2.277 100 I HA -0.047 4.150 4.170 0.045 0.000 0.243 100 I C 2.275 178.408 176.117 0.027 0.000 1.094 100 I CA 1.400 62.700 61.300 -0.001 0.000 1.393 100 I CB -1.005 36.986 38.000 -0.013 0.000 1.078 100 I HN 0.187 nan 8.210 nan 0.000 0.417 101 D N 1.333 121.761 120.400 0.046 0.000 2.117 101 D HA -0.207 4.460 4.640 0.045 0.000 0.197 101 D C 1.904 178.320 176.300 0.194 0.000 0.987 101 D CA 1.598 55.664 54.000 0.111 0.000 0.829 101 D CB -0.130 40.738 40.800 0.112 0.000 0.961 101 D HN 0.543 nan 8.370 nan 0.000 0.460 102 N N -0.399 118.364 118.700 0.105 0.000 2.331 102 N HA -0.101 4.666 4.740 0.045 0.000 0.180 102 N C 1.855 177.428 175.510 0.105 0.000 1.019 102 N CA 0.759 53.868 53.050 0.098 0.000 0.881 102 N CB -0.135 38.364 38.487 0.019 0.000 0.972 102 N HN 0.158 nan 8.380 nan 0.000 0.435 103 A N 1.606 124.462 122.820 0.061 0.000 1.968 103 A HA 0.065 4.412 4.320 0.045 0.000 0.217 103 A C 2.272 179.867 177.584 0.018 0.000 1.169 103 A CA 0.486 52.540 52.037 0.029 0.000 0.638 103 A CB -0.536 18.462 19.000 -0.002 0.000 0.812 103 A HN 0.257 nan 8.150 nan 0.000 0.446 104 L N -1.626 119.611 121.223 0.024 0.000 2.093 104 L HA -0.171 4.196 4.340 0.045 0.000 0.208 104 L C 2.506 179.331 176.870 -0.075 0.000 1.085 104 L CA 1.380 56.191 54.840 -0.049 0.000 0.755 104 L CB -0.594 41.428 42.059 -0.061 0.000 0.904 104 L HN 0.453 nan 8.230 nan 0.000 0.435 105 H N -0.952 118.121 119.070 0.006 0.000 2.357 105 H HA -0.195 4.387 4.556 0.044 0.000 0.301 105 H C 1.931 177.256 175.328 -0.005 0.000 1.082 105 H CA 1.849 57.942 56.048 0.076 0.000 1.342 105 H CB -0.008 29.813 29.762 0.099 0.000 1.389 105 H HN 0.289 nan 8.280 nan 0.000 0.511 106 D N 0.080 120.538 120.400 0.097 0.000 2.097 106 D HA -0.150 4.517 4.640 0.045 0.000 0.195 106 D C 2.261 178.545 176.300 -0.027 0.000 0.989 106 D CA 0.778 54.795 54.000 0.028 0.000 0.827 106 D CB -0.230 40.590 40.800 0.033 0.000 0.966 106 D HN 0.302 nan 8.370 nan 0.000 0.456 107 L N -0.172 121.019 121.223 -0.054 0.000 1.989 107 L HA -0.229 4.138 4.340 0.045 0.000 0.211 107 L C 2.373 179.153 176.870 -0.150 0.000 1.071 107 L CA 1.495 56.286 54.840 -0.081 0.000 0.749 107 L CB -0.334 41.661 42.059 -0.107 0.000 0.890 107 L HN 0.302 nan 8.230 nan 0.000 0.431 108 C N -0.459 118.632 119.300 -0.348 0.000 2.413 108 C HA -0.164 4.323 4.460 0.045 0.000 0.276 108 C C 3.048 177.806 174.990 -0.386 0.000 1.248 108 C CA 0.705 59.334 59.018 -0.648 0.000 1.742 108 C CB -1.285 25.806 27.740 -1.082 0.000 2.017 108 C HN 0.717 nan 8.230 nan 0.000 0.481 109 A N 0.570 123.191 122.820 -0.332 0.000 1.877 109 A HA -0.199 4.148 4.320 0.045 0.000 0.216 109 A C 2.157 179.692 177.584 -0.082 0.000 1.186 109 A CA 1.701 53.604 52.037 -0.223 0.000 0.620 109 A CB -0.484 18.445 19.000 -0.119 0.000 0.822 109 A HN 0.686 nan 8.150 nan 0.000 0.443 110 K N -1.762 118.619 120.400 -0.032 0.000 2.063 110 K HA -0.188 4.159 4.320 0.045 0.000 0.208 110 K C 1.964 178.592 176.600 0.047 0.000 1.048 110 K CA 1.747 58.041 56.287 0.012 0.000 0.928 110 K CB -0.412 32.107 32.500 0.032 0.000 0.713 110 K HN 0.577 nan 8.250 nan 0.000 0.442 111 Y N 1.485 121.768 120.300 -0.029 0.000 2.165 111 Y HA -0.177 4.400 4.550 0.046 0.000 0.286 111 Y C 1.530 177.451 175.900 0.034 0.000 1.155 111 Y CA 1.463 59.584 58.100 0.035 0.000 1.164 111 Y CB -0.017 38.520 38.460 0.129 0.000 0.978 111 Y HN -0.041 nan 8.280 nan 0.000 0.513 112 L N -0.029 121.218 121.223 0.039 0.000 2.592 112 L HA 0.059 4.426 4.340 0.045 0.000 0.227 112 L C 0.382 177.207 176.870 -0.074 0.000 1.127 112 L CA 0.784 55.594 54.840 -0.050 0.000 0.884 112 L CB -0.372 41.693 42.059 0.011 0.000 1.065 112 L HN 0.137 nan 8.230 nan 0.000 0.457 113 D N 1.452 121.813 120.400 -0.065 0.000 2.716 113 D HA -0.199 4.468 4.640 0.045 0.000 0.239 113 D C -0.298 175.985 176.300 -0.028 0.000 1.125 113 D CA 0.760 54.732 54.000 -0.048 0.000 0.681 113 D CB -0.859 39.905 40.800 -0.060 0.000 1.070 113 D HN 0.540 nan 8.370 nan 0.000 0.432 114 I N -4.114 116.438 120.570 -0.029 0.000 3.174 114 I HA 0.630 4.827 4.170 0.045 0.000 0.313 114 I C 0.013 176.119 176.117 -0.018 0.000 1.155 114 I CA -1.114 60.179 61.300 -0.012 0.000 0.977 114 I CB 1.921 39.921 38.000 -0.001 0.000 1.248 114 I HN -0.008 nan 8.210 nan 0.000 0.453 115 S N 1.113 116.811 115.700 -0.002 0.000 2.584 115 S HA 0.287 4.784 4.470 0.045 0.000 0.273 115 S C 0.922 175.468 174.600 -0.090 0.000 1.311 115 S CA -0.526 57.651 58.200 -0.039 0.000 1.034 115 S CB 1.465 64.680 63.200 0.026 0.000 0.939 115 S HN 0.514 nan 8.310 nan 0.000 0.513 116 V N 4.694 124.447 119.914 -0.268 0.000 2.688 116 V HA -0.123 4.024 4.120 0.045 0.000 0.256 116 V C 2.549 178.593 176.094 -0.085 0.000 1.084 116 V CA 2.196 64.394 62.300 -0.169 0.000 1.103 116 V CB -1.024 30.616 31.823 -0.305 0.000 0.688 116 V HN 0.927 nan 8.190 nan 0.000 0.480 117 S N -0.062 115.532 115.700 -0.176 0.000 2.359 117 S HA -0.224 4.273 4.470 0.045 0.000 0.224 117 S C 1.627 176.305 174.600 0.129 0.000 1.035 117 S CA 1.668 59.927 58.200 0.097 0.000 1.018 117 S CB -0.373 62.963 63.200 0.226 0.000 0.876 117 S HN 0.645 nan 8.310 nan 0.000 0.448 118 D N -0.374 120.101 120.400 0.126 0.000 2.378 118 D HA 0.043 4.710 4.640 0.045 0.000 0.227 118 D C 0.868 177.326 176.300 0.263 0.000 1.012 118 D CA 0.379 54.472 54.000 0.155 0.000 0.905 118 D CB -0.078 40.793 40.800 0.119 0.000 0.895 118 D HN 0.438 nan 8.370 nan 0.000 0.532 119 F N -0.004 119.984 119.950 0.063 0.000 2.678 119 F HA 0.196 4.750 4.527 0.045 0.000 0.305 119 F C 1.297 177.175 175.800 0.129 0.000 1.090 119 F CA -0.029 58.029 58.000 0.097 0.000 1.272 119 F CB 0.580 39.638 39.000 0.096 0.000 1.060 119 F HN -0.176 nan 8.300 nan 0.000 0.576 120 L N -0.561 120.748 121.223 0.142 0.000 2.906 120 L HA 0.416 4.783 4.340 0.045 0.000 0.255 120 L C 1.226 178.152 176.870 0.093 0.000 1.166 120 L CA 0.651 55.533 54.840 0.070 0.000 0.977 120 L CB 0.635 42.737 42.059 0.073 0.000 1.313 120 L HN 0.245 nan 8.230 nan 0.000 0.549 121 G N -0.658 108.202 108.800 0.101 0.000 2.192 121 G HA2 0.000 3.987 3.960 0.045 0.000 0.193 121 G HA3 0.000 3.987 3.960 0.045 0.000 0.193 121 G C 0.599 175.551 174.900 0.087 0.000 0.999 121 G CA -0.269 44.887 45.100 0.095 0.000 0.659 121 G HN 0.757 nan 8.290 nan 0.000 0.503 122 G N -0.433 108.427 108.800 0.099 0.000 2.545 122 G HA2 0.194 4.181 3.960 0.045 0.000 0.216 122 G HA3 0.194 4.181 3.960 0.045 0.000 0.216 122 G C -0.507 174.445 174.900 0.086 0.000 1.314 122 G CA 0.084 45.238 45.100 0.089 0.000 0.906 122 G HN 0.952 nan 8.290 nan 0.000 0.563 123 R N -0.751 119.790 120.500 0.068 0.000 2.637 123 R HA 0.647 5.014 4.340 0.045 0.000 0.291 123 R C 0.628 176.952 176.300 0.040 0.000 0.963 123 R CA -0.388 55.746 56.100 0.058 0.000 0.901 123 R CB 1.582 31.914 30.300 0.053 0.000 1.160 123 R HN 0.510 nan 8.270 nan 0.000 0.457 124 V N 1.514 121.448 119.914 0.033 0.000 3.455 124 V HA 0.072 4.219 4.120 0.045 0.000 0.250 124 V C 0.332 176.432 176.094 0.010 0.000 1.230 124 V CA 0.997 63.310 62.300 0.022 0.000 1.105 124 V CB 0.125 31.964 31.823 0.025 0.000 0.850 124 V HN 0.723 nan 8.190 nan 0.000 0.461 125 K N -1.173 119.231 120.400 0.007 0.000 2.578 125 K HA 0.487 4.834 4.320 0.045 0.000 0.287 125 K C -0.536 176.050 176.600 -0.024 0.000 1.010 125 K CA -0.718 55.560 56.287 -0.015 0.000 0.889 125 K CB 1.442 33.931 32.500 -0.019 0.000 1.514 125 K HN -0.283 nan 8.250 nan 0.000 0.424 126 E N 0.495 120.661 120.200 -0.058 0.000 2.473 126 E HA 0.085 4.463 4.350 0.045 0.000 0.204 126 E C -0.543 175.966 176.600 -0.152 0.000 0.994 126 E CA 0.511 56.875 56.400 -0.060 0.000 0.945 126 E CB 0.578 30.264 29.700 -0.025 0.000 0.990 126 E HN 0.583 nan 8.360 nan 0.000 0.493 127 K N 0.510 120.776 120.400 -0.223 0.000 2.556 127 K HA 0.586 4.933 4.320 0.045 0.000 0.274 127 K C -0.642 175.902 176.600 -0.094 0.000 0.966 127 K CA -0.894 55.196 56.287 -0.329 0.000 0.865 127 K CB 1.758 33.751 32.500 -0.845 0.000 1.444 127 K HN -0.043 nan 8.250 nan 0.000 0.433 128 I N -1.528 119.040 120.570 -0.003 0.000 2.582 128 I HA 0.515 4.712 4.170 0.045 0.000 0.292 128 I C -0.932 175.238 176.117 0.088 0.000 1.066 128 I CA -1.094 60.253 61.300 0.078 0.000 1.053 128 I CB 2.082 40.102 38.000 0.034 0.000 1.241 128 I HN 0.545 nan 8.210 nan 0.000 0.421 129 K N 5.050 125.444 120.400 -0.011 0.000 2.401 129 K HA 0.449 4.796 4.320 0.045 0.000 0.278 129 K C -0.512 176.013 176.600 -0.125 0.000 1.018 129 K CA -0.064 56.019 56.287 -0.339 0.000 0.981 129 K CB 0.786 33.047 32.500 -0.399 0.000 0.933 129 K HN 0.637 nan 8.250 nan 0.000 0.477 130 V N 1.094 120.954 119.914 -0.090 0.000 3.156 130 V HA 0.752 4.899 4.120 0.045 0.000 0.311 130 V C -0.698 175.395 176.094 -0.002 0.000 1.208 130 V CA -0.901 61.414 62.300 0.025 0.000 1.063 130 V CB 1.311 33.240 31.823 0.178 0.000 1.098 130 V HN 1.010 nan 8.190 nan 0.000 0.452 131 C N 0.017 119.305 119.300 -0.021 0.000 2.802 131 C HA 0.812 5.299 4.460 0.045 0.000 0.307 131 C C -0.748 174.138 174.990 -0.172 0.000 1.222 131 C CA -0.830 58.130 59.018 -0.096 0.000 1.580 131 C CB 0.795 28.481 27.740 -0.090 0.000 2.119 131 C HN 1.102 nan 8.230 nan 0.000 0.479 132 Y N 3.822 123.845 120.300 -0.463 0.000 2.308 132 Y HA 0.631 5.210 4.550 0.048 0.000 0.329 132 Y C -2.126 173.658 175.900 -0.193 0.000 1.111 132 Y CA -1.876 55.929 58.100 -0.491 0.000 1.179 132 Y CB 1.571 39.560 38.460 -0.785 0.000 1.201 132 Y HN 0.642 nan 8.280 nan 0.000 0.483 133 P HA 0.218 nan 4.420 nan 0.000 0.284 133 P C -1.179 175.871 177.300 -0.417 0.000 1.253 133 P CA -0.203 62.610 63.100 -0.477 0.000 0.800 133 P CB 1.899 33.173 31.700 -0.709 0.000 0.961 134 I N 3.956 124.327 120.570 -0.332 0.000 2.390 134 I HA 0.291 4.488 4.170 0.045 0.000 0.283 134 I C 0.201 176.103 176.117 -0.359 0.000 1.016 134 I CA -0.762 60.372 61.300 -0.278 0.000 1.151 134 I CB -0.061 37.773 38.000 -0.277 0.000 1.293 134 I HN 0.173 nan 8.210 nan 0.000 0.458 135 F N 4.932 124.847 119.950 -0.058 0.000 2.496 135 F HA 0.266 4.819 4.527 0.043 0.000 0.344 135 F C 1.332 177.004 175.800 -0.213 0.000 1.155 135 F CA -0.428 57.526 58.000 -0.077 0.000 1.302 135 F CB 0.352 39.235 39.000 -0.195 0.000 1.159 135 F HN 0.420 nan 8.300 nan 0.000 0.595 136 R N 0.970 121.492 120.500 0.036 0.000 2.640 136 R HA 0.105 4.472 4.340 0.045 0.000 0.270 136 R C -1.379 174.837 176.300 -0.141 0.000 1.024 136 R CA -0.363 55.717 56.100 -0.033 0.000 1.085 136 R CB -0.102 30.214 30.300 0.027 0.000 0.963 136 R HN 0.556 nan 8.270 nan 0.000 0.426 137 H N 1.717 120.719 119.070 -0.114 0.000 2.527 137 H HA 0.246 4.829 4.556 0.045 0.000 0.321 137 H C 0.380 175.609 175.328 -0.166 0.000 1.087 137 H CA -0.680 55.309 56.048 -0.099 0.000 1.337 137 H CB 1.526 31.230 29.762 -0.095 0.000 1.440 137 H HN 0.566 nan 8.280 nan 0.000 0.490 138 R N 1.989 122.403 120.500 -0.143 0.000 2.307 138 R HA 0.195 4.562 4.340 0.045 0.000 0.200 138 R C -0.605 175.144 176.300 -0.917 0.000 0.893 138 R CA 0.302 56.064 56.100 -0.563 0.000 1.042 138 R CB 0.656 30.499 30.300 -0.762 0.000 1.059 138 R HN 0.356 nan 8.270 nan 0.000 0.530 139 F N -1.694 118.271 119.950 0.025 0.000 2.588 139 F HA 0.278 4.832 4.527 0.045 0.000 0.310 139 F C 1.153 176.986 175.800 0.055 0.000 1.082 139 F CA -0.910 57.105 58.000 0.025 0.000 0.929 139 F CB 1.895 40.902 39.000 0.011 0.000 1.254 139 F HN -0.317 nan 8.300 nan 0.000 0.455 140 S N 0.205 116.026 115.700 0.202 0.000 2.419 140 S HA -0.152 4.345 4.470 0.045 0.000 0.235 140 S C 1.678 176.366 174.600 0.147 0.000 1.019 140 S CA 1.454 59.730 58.200 0.126 0.000 0.982 140 S CB -0.288 62.958 63.200 0.077 0.000 0.789 140 S HN 0.721 nan 8.310 nan 0.000 0.490 141 E N 1.390 121.690 120.200 0.167 0.000 2.478 141 E HA -0.099 4.278 4.350 0.045 0.000 0.198 141 E C 0.891 177.572 176.600 0.134 0.000 1.046 141 E CA 0.561 57.031 56.400 0.117 0.000 0.870 141 E CB -0.310 29.427 29.700 0.061 0.000 0.818 141 E HN 0.621 nan 8.360 nan 0.000 0.527 142 E N 0.750 121.072 120.200 0.203 0.000 2.447 142 E HA 0.016 4.393 4.350 0.045 0.000 0.195 142 E C 1.951 178.708 176.600 0.261 0.000 1.028 142 E CA 0.088 56.600 56.400 0.186 0.000 0.876 142 E CB 0.328 30.125 29.700 0.161 0.000 0.885 142 E HN 0.023 nan 8.360 nan 0.000 0.500 143 V N 1.445 121.558 119.914 0.332 0.000 2.233 143 V HA -0.283 3.864 4.120 0.045 0.000 0.247 143 V C 2.263 178.516 176.094 0.266 0.000 1.050 143 V CA 2.048 64.558 62.300 0.350 0.000 1.010 143 V CB -0.401 31.525 31.823 0.172 0.000 0.637 143 V HN 0.175 nan 8.190 nan 0.000 0.444 144 E N 0.291 120.588 120.200 0.161 0.000 2.086 144 E HA -0.247 4.130 4.350 0.045 0.000 0.200 144 E C 2.508 179.183 176.600 0.125 0.000 1.012 144 E CA 1.923 58.393 56.400 0.117 0.000 0.812 144 E CB -0.682 29.064 29.700 0.076 0.000 0.743 144 E HN 0.484 nan 8.360 nan 0.000 0.453 145 S N -0.452 115.319 115.700 0.117 0.000 2.359 145 S HA -0.181 4.316 4.470 0.045 0.000 0.224 145 S C 1.705 176.375 174.600 0.117 0.000 1.035 145 S CA 1.758 60.017 58.200 0.097 0.000 1.018 145 S CB -0.448 62.797 63.200 0.075 0.000 0.876 145 S HN 0.404 nan 8.310 nan 0.000 0.448 146 N N 0.362 119.153 118.700 0.152 0.000 2.381 146 N HA 0.055 4.822 4.740 0.045 0.000 0.182 146 N C 1.647 177.315 175.510 0.264 0.000 1.025 146 N CA 0.829 53.978 53.050 0.166 0.000 0.888 146 N CB -0.139 38.402 38.487 0.091 0.000 0.965 146 N HN 0.358 nan 8.380 nan 0.000 0.438 147 L N 0.606 121.991 121.223 0.271 0.000 2.109 147 L HA -0.129 4.239 4.340 0.045 0.000 0.207 147 L C 1.482 178.437 176.870 0.143 0.000 1.086 147 L CA 0.872 55.833 54.840 0.201 0.000 0.760 147 L CB -0.219 41.931 42.059 0.151 0.000 0.910 147 L HN 0.187 nan 8.230 nan 0.000 0.437 148 D N -0.381 120.089 120.400 0.116 0.000 2.144 148 D HA -0.141 4.526 4.640 0.045 0.000 0.199 148 D C 2.289 178.622 176.300 0.055 0.000 0.984 148 D CA 1.088 55.140 54.000 0.086 0.000 0.834 148 D CB -0.044 40.796 40.800 0.067 0.000 0.955 148 D HN 0.137 nan 8.370 nan 0.000 0.465 149 V N 0.945 120.887 119.914 0.047 0.000 2.295 149 V HA -0.215 3.932 4.120 0.045 0.000 0.246 149 V C 2.736 178.796 176.094 -0.055 0.000 1.049 149 V CA 1.062 63.365 62.300 0.006 0.000 1.024 149 V CB -0.618 31.245 31.823 0.067 0.000 0.648 149 V HN 0.039 nan 8.190 nan 0.000 0.447 150 V N 0.010 119.836 119.914 -0.148 0.000 2.233 150 V HA -0.327 3.820 4.120 0.045 0.000 0.247 150 V C 2.582 178.522 176.094 -0.257 0.000 1.050 150 V CA 2.624 64.635 62.300 -0.483 0.000 1.010 150 V CB -0.790 30.578 31.823 -0.759 0.000 0.637 150 V HN 0.477 nan 8.190 nan 0.000 0.444 151 R N -0.370 120.091 120.500 -0.064 0.000 2.096 151 R HA -0.273 4.094 4.340 0.045 0.000 0.240 151 R C 2.487 178.850 176.300 0.104 0.000 1.139 151 R CA 2.392 58.599 56.100 0.178 0.000 0.952 151 R CB -0.356 30.140 30.300 0.327 0.000 0.854 151 R HN 0.672 nan 8.270 nan 0.000 0.436 152 Q N -0.117 119.715 119.800 0.053 0.000 2.046 152 Q HA -0.170 4.197 4.340 0.045 0.000 0.200 152 Q C 1.488 177.500 176.000 0.019 0.000 0.975 152 Q CA 1.457 57.276 55.803 0.026 0.000 0.836 152 Q CB 0.156 28.887 28.738 -0.011 0.000 0.896 152 Q HN 0.137 nan 8.270 nan 0.000 0.428 153 K N 0.608 121.004 120.400 -0.006 0.000 2.097 153 K HA -0.122 4.225 4.320 0.045 0.000 0.205 153 K C 2.108 178.810 176.600 0.171 0.000 1.050 153 K CA 0.569 56.860 56.287 0.006 0.000 0.938 153 K CB -0.628 31.709 32.500 -0.271 0.000 0.718 153 K HN 0.251 nan 8.250 nan 0.000 0.442 154 L N 2.124 123.473 121.223 0.211 0.000 2.042 154 L HA -0.166 4.201 4.340 0.045 0.000 0.210 154 L C 2.228 179.162 176.870 0.108 0.000 1.076 154 L CA 1.946 56.889 54.840 0.172 0.000 0.749 154 L CB -0.584 41.534 42.059 0.099 0.000 0.893 154 L HN 0.293 nan 8.230 nan 0.000 0.432 155 E N -0.952 119.308 120.200 0.100 0.000 2.153 155 E HA -0.260 4.117 4.350 0.045 0.000 0.194 155 E C 1.978 178.611 176.600 0.056 0.000 0.988 155 E CA 1.203 57.649 56.400 0.077 0.000 0.811 155 E CB -0.094 29.650 29.700 0.073 0.000 0.746 155 E HN 0.724 nan 8.360 nan 0.000 0.466 156 Q N -1.387 118.453 119.800 0.067 0.000 2.444 156 Q HA 0.098 4.465 4.340 0.045 0.000 0.206 156 Q C 1.004 176.990 176.000 -0.024 0.000 0.948 156 Q CA 0.496 56.331 55.803 0.055 0.000 0.946 156 Q CB 0.893 29.700 28.738 0.115 0.000 1.027 156 Q HN 0.476 nan 8.270 nan 0.000 0.513 157 G N -0.061 108.712 108.800 -0.046 0.000 2.336 157 G HA2 -0.200 3.787 3.960 0.045 0.000 0.194 157 G HA3 -0.200 3.787 3.960 0.045 0.000 0.194 157 G C -0.233 174.494 174.900 -0.289 0.000 0.999 157 G CA -0.771 44.224 45.100 -0.174 0.000 0.669 157 G HN 0.226 nan 8.290 nan 0.000 0.482 158 F N 3.220 123.096 119.950 -0.123 0.000 2.434 158 F HA 0.389 4.943 4.527 0.046 0.000 0.358 158 F C 1.285 176.898 175.800 -0.311 0.000 1.136 158 F CA -0.090 57.741 58.000 -0.281 0.000 1.157 158 F CB 1.065 39.781 39.000 -0.475 0.000 1.167 158 F HN 0.176 nan 8.300 nan 0.000 0.539 159 D N 1.139 121.483 120.400 -0.095 0.000 2.369 159 D HA 0.053 4.720 4.640 0.045 0.000 0.211 159 D C 0.004 176.300 176.300 -0.007 0.000 1.077 159 D CA 0.468 54.467 54.000 -0.002 0.000 0.842 159 D CB 0.164 40.972 40.800 0.013 0.000 0.947 159 D HN 0.173 nan 8.370 nan 0.000 0.509 160 V N 0.814 120.616 119.914 -0.186 0.000 2.540 160 V HA 0.496 4.643 4.120 0.045 0.000 0.302 160 V C -0.730 175.169 176.094 -0.326 0.000 1.035 160 V CA -0.765 61.469 62.300 -0.110 0.000 0.873 160 V CB 1.430 33.198 31.823 -0.092 0.000 0.992 160 V HN -0.070 nan 8.190 nan 0.000 0.428 161 F N 2.634 122.590 119.950 0.009 0.000 2.764 161 F HA 0.857 5.411 4.527 0.044 0.000 0.347 161 F C 0.214 175.984 175.800 -0.050 0.000 1.151 161 F CA -1.132 56.868 58.000 0.001 0.000 1.021 161 F CB 1.886 40.907 39.000 0.035 0.000 1.438 161 F HN 0.486 nan 8.300 nan 0.000 0.516 162 R N 0.612 121.182 120.500 0.117 0.000 2.668 162 R HA 0.798 5.165 4.340 0.045 0.000 0.272 162 R C -2.411 173.819 176.300 -0.117 0.000 1.019 162 R CA -0.956 55.111 56.100 -0.055 0.000 0.894 162 R CB 2.070 32.252 30.300 -0.197 0.000 1.228 162 R HN 0.578 nan 8.270 nan 0.000 0.460 163 L N 2.113 123.279 121.223 -0.095 0.000 2.362 163 L HA 0.490 4.857 4.340 0.045 0.000 0.275 163 L C -1.552 175.172 176.870 -0.244 0.000 0.998 163 L CA -0.723 54.035 54.840 -0.136 0.000 0.820 163 L CB 1.501 43.567 42.059 0.013 0.000 1.270 163 L HN 0.612 nan 8.230 nan 0.000 0.415 164 Y N 4.743 124.939 120.300 -0.174 0.000 2.336 164 Y HA 0.529 5.106 4.550 0.044 0.000 0.335 164 Y C 0.493 176.275 175.900 -0.196 0.000 1.046 164 Y CA 0.137 58.144 58.100 -0.156 0.000 1.198 164 Y CB 1.221 39.620 38.460 -0.101 0.000 1.182 164 Y HN 0.535 nan 8.280 nan 0.000 0.502 165 V N -0.274 119.531 119.914 -0.182 0.000 3.119 165 V HA 0.994 5.141 4.120 0.045 0.000 0.311 165 V C 0.493 176.431 176.094 -0.261 0.000 1.259 165 V CA -0.270 61.850 62.300 -0.300 0.000 1.067 165 V CB 1.515 33.004 31.823 -0.557 0.000 1.123 165 V HN 0.864 nan 8.190 nan 0.000 0.463 166 G N 0.110 108.828 108.800 -0.138 0.000 2.352 166 G HA2 -0.204 3.783 3.960 0.045 0.000 0.204 166 G HA3 -0.204 3.783 3.960 0.045 0.000 0.204 166 G C 0.726 175.685 174.900 0.098 0.000 1.004 166 G CA 0.430 45.606 45.100 0.127 0.000 0.648 166 G HN 0.794 nan 8.290 nan 0.000 0.491 167 K N -0.218 120.193 120.400 0.020 0.000 2.211 167 K HA 0.122 4.469 4.320 0.045 0.000 0.201 167 K C 0.557 177.116 176.600 -0.069 0.000 1.052 167 K CA 0.758 57.032 56.287 -0.022 0.000 0.973 167 K CB 0.180 32.633 32.500 -0.078 0.000 0.766 167 K HN 0.210 nan 8.250 nan 0.000 0.466 168 N N 0.917 119.571 118.700 -0.077 0.000 2.675 168 N HA 0.118 4.885 4.740 0.045 0.000 0.254 168 N C 0.356 175.828 175.510 -0.064 0.000 1.224 168 N CA -0.044 52.953 53.050 -0.088 0.000 0.777 168 N CB 0.663 39.063 38.487 -0.144 0.000 1.256 168 N HN -0.036 nan 8.380 nan 0.000 0.531 169 L N 0.532 121.735 121.223 -0.033 0.000 2.189 169 L HA -0.169 4.198 4.340 0.045 0.000 0.214 169 L C 1.248 178.091 176.870 -0.045 0.000 1.097 169 L CA 1.067 55.890 54.840 -0.029 0.000 0.764 169 L CB -0.015 42.051 42.059 0.012 0.000 0.900 169 L HN 0.375 nan 8.230 nan 0.000 0.436 170 D N 0.188 120.564 120.400 -0.041 0.000 2.097 170 D HA -0.122 4.545 4.640 0.045 0.000 0.197 170 D C 2.265 178.523 176.300 -0.069 0.000 0.984 170 D CA 1.524 55.502 54.000 -0.038 0.000 0.826 170 D CB 0.022 40.808 40.800 -0.022 0.000 0.973 170 D HN 0.318 nan 8.370 nan 0.000 0.460 171 A N 1.266 124.035 122.820 -0.085 0.000 1.930 171 A HA -0.165 4.182 4.320 0.045 0.000 0.217 171 A C 1.804 179.234 177.584 -0.257 0.000 1.175 171 A CA 1.461 53.418 52.037 -0.132 0.000 0.627 171 A CB -0.282 18.674 19.000 -0.073 0.000 0.815 171 A HN 0.018 nan 8.150 nan 0.000 0.443 172 D N -0.370 119.904 120.400 -0.210 0.000 2.087 172 D HA -0.192 4.475 4.640 0.045 0.000 0.192 172 D C 1.855 178.016 176.300 -0.231 0.000 0.993 172 D CA 1.725 55.579 54.000 -0.243 0.000 0.828 172 D CB -0.527 40.146 40.800 -0.213 0.000 0.968 172 D HN 0.689 nan 8.370 nan 0.000 0.448 173 E N 0.587 120.676 120.200 -0.184 0.000 2.118 173 E HA -0.215 4.162 4.350 0.045 0.000 0.195 173 E C 1.961 178.386 176.600 -0.290 0.000 0.992 173 E CA 1.074 57.359 56.400 -0.192 0.000 0.804 173 E CB 0.083 29.780 29.700 -0.005 0.000 0.741 173 E HN 0.285 nan 8.360 nan 0.000 0.458 174 E N -0.493 119.592 120.200 -0.190 0.000 2.051 174 E HA -0.213 4.164 4.350 0.045 0.000 0.192 174 E C 1.874 178.347 176.600 -0.213 0.000 0.991 174 E CA 1.161 57.461 56.400 -0.168 0.000 0.799 174 E CB -0.235 29.401 29.700 -0.105 0.000 0.748 174 E HN 0.333 nan 8.360 nan 0.000 0.449 175 F N 1.469 121.189 119.950 -0.384 0.000 2.069 175 F HA -0.212 4.343 4.527 0.047 0.000 0.298 175 F C 2.001 177.608 175.800 -0.321 0.000 1.113 175 F CA 1.548 59.333 58.000 -0.357 0.000 1.214 175 F CB -0.417 38.266 39.000 -0.530 0.000 0.978 175 F HN -0.008 nan 8.300 nan 0.000 0.474 176 L N -0.423 120.542 121.223 -0.430 0.000 2.043 176 L HA -0.283 4.084 4.340 0.045 0.000 0.212 176 L C 2.817 179.240 176.870 -0.745 0.000 1.075 176 L CA 1.709 56.188 54.840 -0.603 0.000 0.752 176 L CB -1.126 40.555 42.059 -0.630 0.000 0.891 176 L HN 0.315 nan 8.230 nan 0.000 0.432 177 S N -0.482 114.706 115.700 -0.853 0.000 2.356 177 S HA -0.166 4.331 4.470 0.045 0.000 0.223 177 S C 2.227 176.662 174.600 -0.274 0.000 1.032 177 S CA 1.038 58.926 58.200 -0.521 0.000 1.005 177 S CB -0.075 62.946 63.200 -0.297 0.000 0.867 177 S HN 0.275 nan 8.310 nan 0.000 0.449 178 R N 0.650 120.970 120.500 -0.300 0.000 2.096 178 R HA 0.013 4.380 4.340 0.045 0.000 0.235 178 R C 2.314 178.482 176.300 -0.221 0.000 1.127 178 R CA 1.124 57.090 56.100 -0.224 0.000 0.968 178 R CB -1.455 28.724 30.300 -0.201 0.000 0.861 178 R HN 0.417 nan 8.270 nan 0.000 0.440 179 V N 1.481 121.179 119.914 -0.359 0.000 2.270 179 V HA -0.242 3.905 4.120 0.045 0.000 0.245 179 V C 2.605 178.701 176.094 0.004 0.000 1.043 179 V CA 1.864 64.054 62.300 -0.183 0.000 1.014 179 V CB -0.499 31.035 31.823 -0.481 0.000 0.645 179 V HN 0.313 nan 8.190 nan 0.000 0.447 180 K N 0.217 120.577 120.400 -0.067 0.000 2.044 180 K HA -0.321 4.026 4.320 0.045 0.000 0.210 180 K C 2.178 178.786 176.600 0.014 0.000 1.049 180 K CA 2.347 58.650 56.287 0.026 0.000 0.927 180 K CB -0.219 32.331 32.500 0.082 0.000 0.713 180 K HN 0.522 nan 8.250 nan 0.000 0.443 181 E N 0.927 121.108 120.200 -0.032 0.000 2.070 181 E HA -0.262 4.115 4.350 0.045 0.000 0.197 181 E C 1.838 178.372 176.600 -0.109 0.000 1.004 181 E CA 2.187 58.554 56.400 -0.056 0.000 0.805 181 E CB -0.117 29.538 29.700 -0.075 0.000 0.744 181 E HN 0.497 nan 8.360 nan 0.000 0.451 182 E N -1.915 118.174 120.200 -0.184 0.000 2.140 182 E HA -0.029 4.348 4.350 0.045 0.000 0.191 182 E C 1.177 177.442 176.600 -0.558 0.000 0.973 182 E CA 0.623 56.768 56.400 -0.425 0.000 0.829 182 E CB 0.001 29.296 29.700 -0.674 0.000 0.781 182 E HN 0.402 nan 8.360 nan 0.000 0.466 183 F N -0.219 119.692 119.950 -0.064 0.000 2.704 183 F HA 0.339 4.894 4.527 0.046 0.000 0.304 183 F C 1.481 177.272 175.800 -0.014 0.000 1.094 183 F CA 0.240 58.219 58.000 -0.035 0.000 1.275 183 F CB 0.525 39.501 39.000 -0.041 0.000 1.073 183 F HN 0.165 nan 8.300 nan 0.000 0.586 184 G N 1.416 110.289 108.800 0.121 0.000 2.622 184 G HA2 -0.418 3.569 3.960 0.045 0.000 0.307 184 G HA3 -0.418 3.569 3.960 0.045 0.000 0.307 184 G C 1.204 176.169 174.900 0.109 0.000 1.226 184 G CA 0.835 45.987 45.100 0.087 0.000 0.997 184 G HN 0.546 nan 8.290 nan 0.000 0.551 185 S N 0.364 116.118 115.700 0.091 0.000 2.631 185 S HA 0.198 4.695 4.470 0.045 0.000 0.217 185 S C 1.889 176.547 174.600 0.096 0.000 0.958 185 S CA 0.972 59.223 58.200 0.085 0.000 0.920 185 S CB 0.197 63.436 63.200 0.065 0.000 0.776 185 S HN 0.704 nan 8.310 nan 0.000 0.517 186 R N 1.083 121.660 120.500 0.128 0.000 2.115 186 R HA 0.070 4.437 4.340 0.045 0.000 0.230 186 R C 0.852 177.222 176.300 0.117 0.000 1.111 186 R CA 1.187 57.368 56.100 0.135 0.000 0.976 186 R CB -0.376 30.044 30.300 0.199 0.000 0.870 186 R HN 0.562 nan 8.270 nan 0.000 0.445 187 V N -1.368 118.610 119.914 0.107 0.000 2.667 187 V HA 0.541 4.688 4.120 0.045 0.000 0.308 187 V C -0.472 175.683 176.094 0.102 0.000 1.048 187 V CA -1.143 61.207 62.300 0.084 0.000 0.928 187 V CB 2.192 33.953 31.823 -0.104 0.000 1.004 187 V HN 0.023 nan 8.190 nan 0.000 0.444 188 R N 3.319 123.908 120.500 0.149 0.000 2.740 188 R HA 0.728 5.095 4.340 0.045 0.000 0.282 188 R C -1.185 175.215 176.300 0.167 0.000 0.969 188 R CA -0.794 55.375 56.100 0.116 0.000 0.918 188 R CB 2.454 32.795 30.300 0.068 0.000 1.175 188 R HN 0.807 nan 8.270 nan 0.000 0.464 189 I N 3.750 124.385 120.570 0.109 0.000 2.464 189 I HA 0.112 4.309 4.170 0.045 0.000 0.277 189 I C 0.852 176.944 176.117 -0.042 0.000 1.040 189 I CA -0.445 60.923 61.300 0.113 0.000 1.153 189 I CB 1.525 39.643 38.000 0.197 0.000 1.274 189 I HN 0.591 nan 8.210 nan 0.000 0.469 190 K N 3.503 123.875 120.400 -0.045 0.000 2.442 190 K HA 0.039 4.386 4.320 0.045 0.000 0.198 190 K C 0.396 176.873 176.600 -0.206 0.000 1.042 190 K CA 0.466 56.692 56.287 -0.102 0.000 0.958 190 K CB 0.106 32.576 32.500 -0.050 0.000 0.766 190 K HN 0.536 nan 8.250 nan 0.000 0.474 191 S N -1.072 114.467 115.700 -0.268 0.000 2.565 191 S HA 0.372 4.869 4.470 0.045 0.000 0.274 191 S C -1.749 172.694 174.600 -0.262 0.000 1.144 191 S CA -1.178 56.815 58.200 -0.344 0.000 0.849 191 S CB 0.397 63.464 63.200 -0.221 0.000 1.103 191 S HN 0.075 nan 8.310 nan 0.000 0.455 192 Y N 1.452 121.647 120.300 -0.176 0.000 2.342 192 Y HA 0.568 5.144 4.550 0.044 0.000 0.338 192 Y C 0.071 175.802 175.900 -0.282 0.000 0.965 192 Y CA -1.314 56.632 58.100 -0.256 0.000 1.159 192 Y CB 1.140 39.457 38.460 -0.238 0.000 1.157 192 Y HN 0.758 nan 8.280 nan 0.000 0.486 193 D N 2.696 122.970 120.400 -0.210 0.000 2.280 193 D HA 0.186 4.853 4.640 0.045 0.000 0.236 193 D C -0.130 176.092 176.300 -0.129 0.000 1.082 193 D CA -0.206 53.699 54.000 -0.157 0.000 0.834 193 D CB 0.741 41.351 40.800 -0.316 0.000 1.100 193 D HN 0.408 nan 8.370 nan 0.000 0.486 194 F N 1.189 121.164 119.950 0.041 0.000 2.754 194 F HA 0.009 4.561 4.527 0.042 0.000 0.297 194 F C 1.711 177.545 175.800 0.056 0.000 1.122 194 F CA -0.123 57.912 58.000 0.058 0.000 1.400 194 F CB 0.146 39.171 39.000 0.042 0.000 1.117 194 F HN 0.328 nan 8.300 nan 0.000 0.587 195 S N 0.780 116.563 115.700 0.139 0.000 3.581 195 S HA -0.285 4.212 4.470 0.045 0.000 0.354 195 S C 0.030 174.665 174.600 0.058 0.000 1.059 195 S CA 0.819 59.056 58.200 0.061 0.000 1.060 195 S CB -2.164 61.180 63.200 0.240 0.000 0.908 195 S HN 0.689 nan 8.310 nan 0.000 0.475 196 H N -3.266 115.943 119.070 0.233 0.000 3.010 196 H HA -0.193 4.397 4.556 0.057 0.000 0.272 196 H C 0.996 176.416 175.328 0.153 0.000 1.151 196 H CA 1.395 57.543 56.048 0.167 0.000 1.159 196 H CB -2.087 27.749 29.762 0.124 0.000 1.295 196 H HN 0.537 nan 8.280 nan 0.000 0.344 197 L N -0.081 121.297 121.223 0.257 0.000 2.376 197 L HA 0.062 4.429 4.340 0.045 0.000 0.219 197 L C 1.234 178.198 176.870 0.157 0.000 1.133 197 L CA 0.865 55.830 54.840 0.208 0.000 0.816 197 L CB 0.141 42.330 42.059 0.216 0.000 0.933 197 L HN 0.057 nan 8.230 nan 0.000 0.449 198 L N -1.032 120.270 121.223 0.132 0.000 2.341 198 L HA 0.322 4.689 4.340 0.045 0.000 0.267 198 L C -0.361 176.526 176.870 0.027 0.000 1.009 198 L CA -0.694 54.175 54.840 0.049 0.000 0.819 198 L CB 1.759 43.805 42.059 -0.022 0.000 1.323 198 L HN -0.035 nan 8.230 nan 0.000 0.425 199 N N 1.371 120.070 118.700 -0.000 0.000 2.482 199 N HA -0.001 4.766 4.740 0.045 0.000 0.260 199 N C 0.964 176.467 175.510 -0.013 0.000 1.236 199 N CA -0.344 52.705 53.050 -0.001 0.000 0.938 199 N CB 0.877 39.322 38.487 -0.070 0.000 1.128 199 N HN 0.738 nan 8.380 nan 0.000 0.448 200 W N 2.821 124.096 121.300 -0.041 0.000 2.321 200 W HA -0.221 4.465 4.660 0.042 0.000 0.306 200 W C 0.761 177.258 176.519 -0.038 0.000 1.217 200 W CA 0.875 58.184 57.345 -0.059 0.000 1.257 200 W CB -0.460 28.972 29.460 -0.047 0.000 1.145 200 W HN 0.490 nan 8.180 nan 0.000 0.509 201 K N 0.582 120.497 120.400 -0.809 0.000 2.209 201 K HA -0.139 4.208 4.320 0.045 0.000 0.204 201 K C 1.660 178.121 176.600 -0.232 0.000 1.048 201 K CA 1.753 57.630 56.287 -0.683 0.000 0.940 201 K CB -0.247 31.704 32.500 -0.916 0.000 0.729 201 K HN 0.173 nan 8.250 nan 0.000 0.451 202 D N 0.287 120.566 120.400 -0.202 0.000 2.162 202 D HA -0.084 4.583 4.640 0.045 0.000 0.203 202 D C 1.820 178.051 176.300 -0.115 0.000 0.967 202 D CA 0.858 54.785 54.000 -0.122 0.000 0.840 202 D CB 0.135 40.877 40.800 -0.097 0.000 0.972 202 D HN 0.155 nan 8.370 nan 0.000 0.482 203 A N 1.106 123.825 122.820 -0.168 0.000 1.902 203 A HA -0.237 4.111 4.320 0.045 0.000 0.217 203 A C 2.029 179.534 177.584 -0.132 0.000 1.181 203 A CA 1.685 53.491 52.037 -0.386 0.000 0.623 203 A CB -0.864 17.867 19.000 -0.448 0.000 0.818 203 A HN 0.222 nan 8.150 nan 0.000 0.443 204 H N 0.348 119.379 119.070 -0.065 0.000 2.319 204 H HA -0.091 4.492 4.556 0.045 0.000 0.299 204 H C 2.204 177.543 175.328 0.019 0.000 1.092 204 H CA 2.170 58.236 56.048 0.030 0.000 1.302 204 H CB -0.105 29.721 29.762 0.106 0.000 1.373 204 H HN 0.420 nan 8.280 nan 0.000 0.497 205 R N -0.124 120.316 120.500 -0.100 0.000 2.075 205 R HA -0.005 4.362 4.340 0.045 0.000 0.232 205 R C 2.539 178.810 176.300 -0.047 0.000 1.126 205 R CA 0.999 57.014 56.100 -0.142 0.000 0.963 205 R CB -0.564 29.682 30.300 -0.090 0.000 0.858 205 R HN 0.405 nan 8.270 nan 0.000 0.435 206 A N 1.717 124.546 122.820 0.015 0.000 1.873 206 A HA -0.101 4.246 4.320 0.045 0.000 0.215 206 A C 2.264 179.971 177.584 0.204 0.000 1.186 206 A CA 1.032 53.150 52.037 0.134 0.000 0.616 206 A CB -0.490 18.669 19.000 0.265 0.000 0.823 206 A HN 0.146 nan 8.150 nan 0.000 0.442 207 I N -0.545 120.149 120.570 0.206 0.000 2.208 207 I HA -0.302 3.895 4.170 0.045 0.000 0.245 207 I C 2.574 178.799 176.117 0.180 0.000 1.097 207 I CA 1.909 63.369 61.300 0.267 0.000 1.363 207 I CB -0.275 37.874 38.000 0.248 0.000 1.051 207 I HN 0.365 nan 8.210 nan 0.000 0.413 208 K N 1.234 121.678 120.400 0.073 0.000 2.063 208 K HA -0.222 4.125 4.320 0.045 0.000 0.208 208 K C 2.294 178.920 176.600 0.043 0.000 1.048 208 K CA 1.758 58.060 56.287 0.025 0.000 0.928 208 K CB -0.029 32.398 32.500 -0.122 0.000 0.713 208 K HN 0.401 nan 8.250 nan 0.000 0.442 209 R N -0.046 120.480 120.500 0.043 0.000 2.127 209 R HA 0.014 4.382 4.340 0.045 0.000 0.217 209 R C 2.175 178.522 176.300 0.078 0.000 1.074 209 R CA 0.630 56.754 56.100 0.041 0.000 0.991 209 R CB -0.401 29.918 30.300 0.032 0.000 0.895 209 R HN 0.126 nan 8.270 nan 0.000 0.450 210 L N 2.071 123.356 121.223 0.103 0.000 2.109 210 L HA -0.037 4.330 4.340 0.045 0.000 0.207 210 L C 1.882 178.875 176.870 0.205 0.000 1.086 210 L CA 1.596 56.488 54.840 0.087 0.000 0.760 210 L CB -0.507 41.496 42.059 -0.092 0.000 0.910 210 L HN 0.383 nan 8.230 nan 0.000 0.437 211 T N -3.719 110.963 114.554 0.213 0.000 3.400 211 T HA -0.017 4.361 4.350 0.045 0.000 0.254 211 T C 1.466 176.242 174.700 0.126 0.000 1.153 211 T CA 0.096 62.321 62.100 0.208 0.000 1.012 211 T CB -0.181 68.804 68.868 0.196 0.000 0.994 211 T HN 0.090 nan 8.240 nan 0.000 0.555 212 K N 0.507 120.908 120.400 0.002 0.000 2.296 212 K HA 0.091 4.438 4.320 0.045 0.000 0.200 212 K C -0.476 175.908 176.600 -0.360 0.000 1.048 212 K CA 0.527 56.672 56.287 -0.236 0.000 0.966 212 K CB 0.051 32.283 32.500 -0.447 0.000 0.754 212 K HN 0.580 nan 8.250 nan 0.000 0.466 213 Y N 0.835 121.186 120.300 0.086 0.000 2.402 213 Y HA 0.193 4.770 4.550 0.045 0.000 0.332 213 Y C -0.166 175.817 175.900 0.138 0.000 0.960 213 Y CA -1.368 56.786 58.100 0.090 0.000 1.228 213 Y CB 1.076 39.573 38.460 0.062 0.000 1.120 213 Y HN -0.159 nan 8.280 nan 0.000 0.491 214 D N 4.556 125.078 120.400 0.204 0.000 2.462 214 D HA 0.230 4.897 4.640 0.045 0.000 0.249 214 D C -1.087 175.284 176.300 0.120 0.000 1.117 214 D CA -0.365 53.719 54.000 0.140 0.000 0.900 214 D CB 0.834 41.728 40.800 0.158 0.000 1.039 214 D HN 0.423 nan 8.370 nan 0.000 0.516 215 L N 2.786 124.076 121.223 0.110 0.000 2.865 215 L HA 0.390 4.757 4.340 0.045 0.000 0.233 215 L C 1.466 178.369 176.870 0.054 0.000 1.320 215 L CA -0.181 54.713 54.840 0.090 0.000 1.225 215 L CB 0.522 42.640 42.059 0.100 0.000 1.542 215 L HN 0.622 nan 8.230 nan 0.000 0.432 216 G N 0.316 109.145 108.800 0.048 0.000 2.212 216 G HA2 -0.274 3.713 3.960 0.045 0.000 0.255 216 G HA3 -0.274 3.713 3.960 0.045 0.000 0.255 216 G C -0.016 174.878 174.900 -0.009 0.000 1.062 216 G CA -0.221 44.899 45.100 0.034 0.000 0.815 216 G HN 0.356 nan 8.290 nan 0.000 0.497 217 L N 0.015 121.204 121.223 -0.058 0.000 2.513 217 L HA 0.418 4.785 4.340 0.045 0.000 0.272 217 L C 1.223 178.052 176.870 -0.068 0.000 1.187 217 L CA 1.157 55.869 54.840 -0.213 0.000 0.895 217 L CB 0.427 42.201 42.059 -0.474 0.000 1.147 217 L HN 0.390 nan 8.230 nan 0.000 0.483 218 E N 4.998 125.149 120.200 -0.082 0.000 2.330 218 E HA 0.179 4.556 4.350 0.045 0.000 0.200 218 E C -0.243 176.363 176.600 0.010 0.000 0.922 218 E CA 0.593 57.023 56.400 0.049 0.000 0.935 218 E CB 0.369 30.128 29.700 0.100 0.000 0.917 218 E HN 0.763 nan 8.360 nan 0.000 0.491 219 M N -0.856 118.675 119.600 -0.116 0.000 2.732 219 M HA 0.404 4.911 4.480 0.045 0.000 0.272 219 M C -1.869 174.338 176.300 -0.155 0.000 1.203 219 M CA -0.883 54.347 55.300 -0.115 0.000 0.841 219 M CB 1.849 34.347 32.600 -0.170 0.000 1.685 219 M HN -0.307 nan 8.290 nan 0.000 0.492 220 I N 1.555 122.086 120.570 -0.064 0.000 2.378 220 I HA 0.484 4.681 4.170 0.045 0.000 0.291 220 I C -0.642 175.482 176.117 0.011 0.000 0.992 220 I CA 0.006 61.319 61.300 0.022 0.000 1.154 220 I CB 1.538 39.620 38.000 0.137 0.000 1.315 220 I HN 0.846 nan 8.210 nan 0.000 0.448 221 E N 3.480 123.693 120.200 0.023 0.000 2.179 221 E HA 0.385 4.762 4.350 0.045 0.000 0.275 221 E C -0.134 176.479 176.600 0.022 0.000 0.945 221 E CA -0.344 56.030 56.400 -0.044 0.000 0.792 221 E CB 1.030 30.651 29.700 -0.131 0.000 1.125 221 E HN 0.580 nan 8.360 nan 0.000 0.397 222 S N 3.448 119.110 115.700 -0.064 0.000 3.559 222 S HA -0.103 4.394 4.470 0.045 0.000 0.369 222 S C -1.906 172.715 174.600 0.036 0.000 0.987 222 S CA 0.611 58.749 58.200 -0.103 0.000 1.187 222 S CB -0.865 62.019 63.200 -0.526 0.000 0.914 222 S HN 0.615 nan 8.310 nan 0.000 0.480 223 P HA 0.379 nan 4.420 nan 0.000 0.256 223 P C 0.152 177.437 177.300 -0.026 0.000 1.335 223 P CA 0.569 63.637 63.100 -0.053 0.000 0.808 223 P CB -0.053 31.601 31.700 -0.077 0.000 1.305 224 A N -0.277 122.601 122.820 0.097 0.000 2.566 224 A HA 0.732 5.079 4.320 0.045 0.000 0.292 224 A C -3.062 174.659 177.584 0.229 0.000 1.112 224 A CA -2.138 49.989 52.037 0.150 0.000 0.707 224 A CB 0.615 19.699 19.000 0.140 0.000 1.302 224 A HN -0.202 nan 8.150 nan 0.000 0.409 225 P HA 0.149 nan 4.420 nan 0.000 0.270 225 P C -0.504 176.862 177.300 0.111 0.000 1.227 225 P CA -0.069 63.123 63.100 0.153 0.000 0.788 225 P CB 0.330 32.078 31.700 0.081 0.000 0.926 226 R N 2.830 123.310 120.500 -0.034 0.000 2.502 226 R HA -0.017 4.350 4.340 0.045 0.000 0.292 226 R C 0.559 176.863 176.300 0.008 0.000 0.998 226 R CA 0.530 56.557 56.100 -0.122 0.000 1.056 226 R CB -0.571 29.493 30.300 -0.393 0.000 0.939 226 R HN 0.560 nan 8.270 nan 0.000 0.411 227 N N 1.023 119.805 118.700 0.138 0.000 2.828 227 N HA -0.213 4.554 4.740 0.045 0.000 0.248 227 N C -0.639 174.350 175.510 -0.869 0.000 1.044 227 N CA 1.265 54.122 53.050 -0.321 0.000 0.851 227 N CB -0.785 37.595 38.487 -0.178 0.000 1.136 227 N HN 0.644 nan 8.380 nan 0.000 0.572 228 D N 0.479 120.661 120.400 -0.364 0.000 2.619 228 D HA 0.169 4.836 4.640 0.045 0.000 0.224 228 D C 1.075 177.278 176.300 -0.162 0.000 1.133 228 D CA -0.506 53.337 54.000 -0.262 0.000 1.017 228 D CB -0.501 40.279 40.800 -0.033 0.000 1.077 228 D HN 0.060 nan 8.370 nan 0.000 0.503 229 F N 0.613 120.572 119.950 0.016 0.000 2.126 229 F HA -0.091 4.458 4.527 0.037 0.000 0.299 229 F C 2.143 177.924 175.800 -0.031 0.000 1.096 229 F CA 0.784 58.771 58.000 -0.022 0.000 1.255 229 F CB -0.949 38.034 39.000 -0.027 0.000 0.997 229 F HN 0.289 nan 8.300 nan 0.000 0.479 230 D N -0.105 120.361 120.400 0.109 0.000 2.144 230 D HA -0.068 4.599 4.640 0.045 0.000 0.200 230 D C 2.520 178.747 176.300 -0.122 0.000 0.978 230 D CA 1.398 55.418 54.000 0.032 0.000 0.833 230 D CB -0.570 40.245 40.800 0.025 0.000 0.961 230 D HN 0.193 nan 8.370 nan 0.000 0.470 231 G N 0.237 108.951 108.800 -0.144 0.000 2.408 231 G HA2 -0.183 3.804 3.960 0.045 0.000 0.217 231 G HA3 -0.183 3.804 3.960 0.045 0.000 0.217 231 G C 1.725 176.415 174.900 -0.350 0.000 1.150 231 G CA 0.534 45.407 45.100 -0.378 0.000 0.776 231 G HN 0.328 nan 8.290 nan 0.000 0.542 232 L N -1.020 120.138 121.223 -0.109 0.000 2.046 232 L HA -0.082 4.285 4.340 0.045 0.000 0.208 232 L C 2.568 179.364 176.870 -0.123 0.000 1.077 232 L CA 1.261 56.056 54.840 -0.075 0.000 0.747 232 L CB -0.506 41.555 42.059 0.003 0.000 0.896 232 L HN 0.269 nan 8.230 nan 0.000 0.432 233 Y N 0.906 121.080 120.300 -0.209 0.000 2.114 233 Y HA -0.294 4.282 4.550 0.044 0.000 0.284 233 Y C 2.817 178.529 175.900 -0.313 0.000 1.143 233 Y CA 1.583 59.557 58.100 -0.209 0.000 1.135 233 Y CB -0.265 38.101 38.460 -0.157 0.000 0.980 233 Y HN 0.153 nan 8.280 nan 0.000 0.499 234 Q N -0.247 119.204 119.800 -0.582 0.000 2.096 234 Q HA -0.197 4.170 4.340 0.045 0.000 0.204 234 Q C 2.352 177.894 176.000 -0.764 0.000 0.982 234 Q CA 1.596 56.889 55.803 -0.851 0.000 0.850 234 Q CB -0.964 26.912 28.738 -1.437 0.000 0.901 234 Q HN 0.502 nan 8.270 nan 0.000 0.422 235 L N 0.853 121.690 121.223 -0.644 0.000 2.093 235 L HA -0.078 4.290 4.340 0.045 0.000 0.208 235 L C 2.413 179.132 176.870 -0.252 0.000 1.085 235 L CA 1.514 56.160 54.840 -0.324 0.000 0.755 235 L CB -0.430 41.555 42.059 -0.123 0.000 0.904 235 L HN 0.107 nan 8.230 nan 0.000 0.435 236 R N -1.226 119.104 120.500 -0.283 0.000 2.152 236 R HA -0.139 4.228 4.340 0.045 0.000 0.232 236 R C 1.858 178.002 176.300 -0.260 0.000 1.117 236 R CA 1.124 57.093 56.100 -0.218 0.000 0.981 236 R CB -0.092 30.093 30.300 -0.192 0.000 0.870 236 R HN 0.296 nan 8.270 nan 0.000 0.451 237 L N 0.473 121.457 121.223 -0.398 0.000 2.341 237 L HA 0.051 4.418 4.340 0.045 0.000 0.214 237 L C 1.513 178.243 176.870 -0.233 0.000 1.115 237 L CA 1.568 56.195 54.840 -0.354 0.000 0.820 237 L CB 0.105 41.862 42.059 -0.503 0.000 0.944 237 L HN 0.003 nan 8.230 nan 0.000 0.452 238 K N -1.835 118.422 120.400 -0.239 0.000 2.354 238 K HA 0.178 4.525 4.320 0.045 0.000 0.194 238 K C 0.019 176.590 176.600 -0.049 0.000 1.038 238 K CA 0.175 56.352 56.287 -0.184 0.000 1.052 238 K CB 0.482 32.737 32.500 -0.408 0.000 0.861 238 K HN 0.178 nan 8.250 nan 0.000 0.535 239 T N 0.574 115.108 114.554 -0.033 0.000 2.855 239 T HA 0.159 4.536 4.350 0.045 0.000 0.281 239 T C 0.007 174.706 174.700 -0.001 0.000 1.007 239 T CA -0.744 61.395 62.100 0.065 0.000 1.009 239 T CB 1.880 70.829 68.868 0.135 0.000 0.983 239 T HN -0.125 nan 8.240 nan 0.000 0.455 240 D N 0.159 120.530 120.400 -0.049 0.000 2.183 240 D HA 0.051 4.718 4.640 0.045 0.000 0.205 240 D C 0.172 176.361 176.300 -0.185 0.000 0.962 240 D CA 0.905 54.802 54.000 -0.172 0.000 0.849 240 D CB -0.061 40.558 40.800 -0.302 0.000 0.978 240 D HN 0.518 nan 8.370 nan 0.000 0.488 241 Y N 0.693 121.001 120.300 0.014 0.000 2.480 241 Y HA 0.201 4.778 4.550 0.045 0.000 0.338 241 Y C -1.700 174.190 175.900 -0.017 0.000 1.220 241 Y CA -1.874 56.227 58.100 0.003 0.000 1.430 241 Y CB -0.270 38.195 38.460 0.009 0.000 1.311 241 Y HN -0.137 nan 8.280 nan 0.000 0.575 242 P HA 0.037 nan 4.420 nan 0.000 0.269 242 P C -0.815 176.483 177.300 -0.004 0.000 1.209 242 P CA 0.147 63.263 63.100 0.028 0.000 0.776 242 P CB 0.522 32.214 31.700 -0.013 0.000 0.876 243 I N 2.044 122.586 120.570 -0.047 0.000 2.339 243 I HA 0.221 4.419 4.170 0.045 0.000 0.290 243 I C 0.589 176.618 176.117 -0.146 0.000 0.994 243 I CA -0.281 60.976 61.300 -0.072 0.000 1.191 243 I CB 0.815 38.772 38.000 -0.072 0.000 1.343 243 I HN 0.345 nan 8.210 nan 0.000 0.458 244 S N 5.221 120.819 115.700 -0.170 0.000 2.578 244 S HA 0.834 5.331 4.470 0.045 0.000 0.301 244 S C -0.633 173.797 174.600 -0.285 0.000 1.091 244 S CA -0.611 57.438 58.200 -0.251 0.000 1.032 244 S CB 3.064 66.111 63.200 -0.256 0.000 1.064 244 S HN 0.558 nan 8.310 nan 0.000 0.508 245 E N 0.142 120.112 120.200 -0.384 0.000 2.392 245 E HA 0.328 4.705 4.350 0.045 0.000 0.279 245 E C -1.505 174.812 176.600 -0.471 0.000 0.964 245 E CA -0.580 55.589 56.400 -0.385 0.000 0.777 245 E CB 1.096 30.598 29.700 -0.331 0.000 1.249 245 E HN 0.783 nan 8.360 nan 0.000 0.449 246 H N 1.208 120.070 119.070 -0.347 0.000 2.707 246 H HA 0.295 4.880 4.556 0.049 0.000 0.359 246 H C -0.334 174.684 175.328 -0.516 0.000 1.113 246 H CA -0.085 55.764 56.048 -0.332 0.000 1.422 246 H CB 1.133 30.657 29.762 -0.397 0.000 1.443 246 H HN 0.131 nan 8.280 nan 0.000 0.591 247 V N 4.647 124.506 119.914 -0.092 0.000 2.318 247 V HA -0.029 4.118 4.120 0.045 0.000 0.271 247 V C -0.029 176.107 176.094 0.070 0.000 1.030 247 V CA -0.303 61.922 62.300 -0.123 0.000 0.844 247 V CB 0.180 32.068 31.823 0.109 0.000 1.015 247 V HN 0.859 nan 8.190 nan 0.000 0.460 248 W N 3.797 125.178 121.300 0.134 0.000 3.008 248 W HA 0.574 5.291 4.660 0.095 0.000 0.355 248 W C 0.485 177.071 176.519 0.111 0.000 1.095 248 W CA -0.208 57.219 57.345 0.138 0.000 1.738 248 W CB -0.237 29.254 29.460 0.053 0.000 1.091 248 W HN 0.547 nan 8.180 nan 0.000 0.574 249 S N -1.217 114.640 115.700 0.261 0.000 2.565 249 S HA 0.319 4.816 4.470 0.045 0.000 0.274 249 S C -0.024 174.729 174.600 0.254 0.000 1.144 249 S CA -0.655 57.669 58.200 0.205 0.000 0.849 249 S CB 0.128 63.502 63.200 0.290 0.000 1.103 249 S HN -0.111 nan 8.310 nan 0.000 0.455 250 F N 1.699 121.701 119.950 0.087 0.000 2.134 250 F HA 0.101 4.664 4.527 0.060 0.000 0.299 250 F C 2.501 178.314 175.800 0.021 0.000 1.097 250 F CA 1.450 59.475 58.000 0.041 0.000 1.264 250 F CB -1.016 38.009 39.000 0.041 0.000 1.001 250 F HN 0.718 nan 8.300 nan 0.000 0.479 251 K N 0.840 121.388 120.400 0.246 0.000 2.032 251 K HA -0.217 4.130 4.320 0.045 0.000 0.209 251 K C 2.131 178.772 176.600 0.069 0.000 1.048 251 K CA 1.574 57.947 56.287 0.143 0.000 0.927 251 K CB -0.702 31.891 32.500 0.156 0.000 0.712 251 K HN 0.311 nan 8.250 nan 0.000 0.441 252 Q N 0.325 120.193 119.800 0.113 0.000 2.084 252 Q HA -0.249 4.119 4.340 0.045 0.000 0.202 252 Q C 2.187 178.079 176.000 -0.179 0.000 0.978 252 Q CA 1.900 57.715 55.803 0.021 0.000 0.844 252 Q CB -0.101 28.669 28.738 0.054 0.000 0.898 252 Q HN 0.626 nan 8.270 nan 0.000 0.426 253 Q N 0.029 119.800 119.800 -0.048 0.000 2.079 253 Q HA -0.219 4.148 4.340 0.045 0.000 0.200 253 Q C 2.186 178.169 176.000 -0.028 0.000 0.974 253 Q CA 1.496 57.312 55.803 0.021 0.000 0.840 253 Q CB -0.064 28.739 28.738 0.108 0.000 0.898 253 Q HN 0.469 nan 8.270 nan 0.000 0.430 254 Q N -0.179 119.583 119.800 -0.062 0.000 2.061 254 Q HA -0.224 4.143 4.340 0.045 0.000 0.204 254 Q C 1.653 177.549 176.000 -0.175 0.000 0.984 254 Q CA 1.553 57.299 55.803 -0.096 0.000 0.846 254 Q CB 0.083 28.785 28.738 -0.060 0.000 0.902 254 Q HN 0.380 nan 8.270 nan 0.000 0.421 255 E N 0.209 120.215 120.200 -0.323 0.000 2.106 255 E HA -0.152 4.225 4.350 0.045 0.000 0.192 255 E C 1.979 178.229 176.600 -0.584 0.000 0.984 255 E CA 1.107 57.174 56.400 -0.555 0.000 0.806 255 E CB -0.237 28.825 29.700 -1.063 0.000 0.750 255 E HN 0.522 nan 8.360 nan 0.000 0.458 256 M N -0.077 119.208 119.600 -0.525 0.000 2.229 256 M HA -0.060 4.447 4.480 0.045 0.000 0.264 256 M C 2.273 178.554 176.300 -0.031 0.000 1.063 256 M CA 0.963 56.099 55.300 -0.273 0.000 1.114 256 M CB -0.143 32.309 32.600 -0.246 0.000 1.387 256 M HN 0.051 nan 8.290 nan 0.000 0.420 257 I N 0.096 120.689 120.570 0.038 0.000 2.193 257 I HA -0.281 3.916 4.170 0.045 0.000 0.240 257 I C 2.217 178.310 176.117 -0.040 0.000 1.084 257 I CA 1.353 62.686 61.300 0.056 0.000 1.365 257 I CB -0.357 37.619 38.000 -0.040 0.000 1.064 257 I HN 0.217 nan 8.210 nan 0.000 0.410 258 K N 0.488 120.832 120.400 -0.094 0.000 2.113 258 K HA -0.199 4.148 4.320 0.045 0.000 0.208 258 K C 1.999 178.524 176.600 -0.126 0.000 1.047 258 K CA 1.143 57.368 56.287 -0.104 0.000 0.928 258 K CB -0.051 32.381 32.500 -0.112 0.000 0.716 258 K HN 0.020 nan 8.250 nan 0.000 0.446 259 K N 0.773 121.083 120.400 -0.150 0.000 2.426 259 K HA -0.044 4.303 4.320 0.045 0.000 0.193 259 K C -0.458 176.017 176.600 -0.208 0.000 1.028 259 K CA 0.418 56.576 56.287 -0.215 0.000 1.047 259 K CB 0.110 32.509 32.500 -0.169 0.000 0.821 259 K HN 0.070 nan 8.250 nan 0.000 0.513 260 D N -0.325 120.036 120.400 -0.066 0.000 2.708 260 D HA -0.208 4.459 4.640 0.045 0.000 0.236 260 D C 0.603 176.985 176.300 0.136 0.000 1.146 260 D CA 0.851 54.877 54.000 0.044 0.000 0.662 260 D CB -0.969 39.862 40.800 0.052 0.000 1.059 260 D HN 0.300 nan 8.370 nan 0.000 0.428 261 A N -0.385 122.478 122.820 0.073 0.000 2.067 261 A HA 0.142 4.489 4.320 0.045 0.000 0.219 261 A C 1.362 178.950 177.584 0.007 0.000 1.158 261 A CA 1.309 53.409 52.037 0.104 0.000 0.661 261 A CB -0.086 18.948 19.000 0.056 0.000 0.801 261 A HN 0.630 nan 8.150 nan 0.000 0.452 262 I N -6.872 113.653 120.570 -0.076 0.000 3.264 262 I HA 0.506 4.704 4.170 0.045 0.000 0.315 262 I C -0.535 175.538 176.117 -0.073 0.000 1.154 262 I CA -0.879 60.326 61.300 -0.158 0.000 0.962 262 I CB 1.338 39.102 38.000 -0.393 0.000 1.265 262 I HN -0.158 nan 8.210 nan 0.000 0.463 263 D N 1.209 121.558 120.400 -0.085 0.000 2.463 263 D HA 0.356 5.023 4.640 0.045 0.000 0.237 263 D C 0.320 176.631 176.300 0.018 0.000 1.013 263 D CA 1.172 55.167 54.000 -0.008 0.000 0.910 263 D CB 1.364 42.149 40.800 -0.025 0.000 1.080 263 D HN 0.356 nan 8.370 nan 0.000 0.498 264 I N 1.001 121.516 120.570 -0.092 0.000 2.447 264 I HA 0.233 4.430 4.170 0.045 0.000 0.287 264 I C -0.907 175.137 176.117 -0.121 0.000 1.023 264 I CA -0.708 60.554 61.300 -0.063 0.000 1.083 264 I CB 1.907 39.774 38.000 -0.223 0.000 1.245 264 I HN -0.299 nan 8.210 nan 0.000 0.434 265 F N 4.487 124.374 119.950 -0.106 0.000 2.390 265 F HA 0.217 4.769 4.527 0.042 0.000 0.361 265 F C 0.850 176.593 175.800 -0.095 0.000 1.124 265 F CA -0.345 57.591 58.000 -0.107 0.000 1.149 265 F CB 0.561 39.516 39.000 -0.077 0.000 1.160 265 F HN 0.480 nan 8.300 nan 0.000 0.501 266 N N 5.391 124.054 118.700 -0.062 0.000 2.439 266 N HA 0.347 5.114 4.740 0.045 0.000 0.243 266 N C -0.932 174.637 175.510 0.099 0.000 1.088 266 N CA -0.241 52.777 53.050 -0.053 0.000 0.940 266 N CB 0.406 38.699 38.487 -0.323 0.000 1.180 266 N HN 0.496 nan 8.380 nan 0.000 0.505 267 I N 1.940 122.603 120.570 0.156 0.000 2.377 267 I HA 0.265 4.462 4.170 0.045 0.000 0.293 267 I C -0.114 176.140 176.117 0.228 0.000 0.987 267 I CA -0.607 60.814 61.300 0.202 0.000 1.185 267 I CB 1.750 39.840 38.000 0.150 0.000 1.341 267 I HN 0.381 nan 8.210 nan 0.000 0.455 268 S N 6.513 122.392 115.700 0.299 0.000 2.614 268 S HA 0.433 4.930 4.470 0.045 0.000 0.275 268 S C -2.103 172.597 174.600 0.165 0.000 1.161 268 S CA -1.298 57.049 58.200 0.245 0.000 0.969 268 S CB 1.863 65.280 63.200 0.361 0.000 1.059 268 S HN 0.270 nan 8.310 nan 0.000 0.482 269 P HA -0.166 nan 4.420 nan 0.000 0.217 269 P C 1.577 178.871 177.300 -0.010 0.000 1.158 269 P CA 1.024 64.138 63.100 0.023 0.000 0.887 269 P CB 0.083 31.772 31.700 -0.018 0.000 0.792 270 V N -1.580 118.245 119.914 -0.148 0.000 2.392 270 V HA -0.245 3.903 4.120 0.045 0.000 0.249 270 V C 1.776 177.806 176.094 -0.106 0.000 1.059 270 V CA 1.924 64.067 62.300 -0.261 0.000 1.051 270 V CB -1.071 30.386 31.823 -0.611 0.000 0.658 270 V HN -0.054 nan 8.190 nan 0.000 0.455 271 F N -1.083 118.999 119.950 0.220 0.000 2.664 271 F HA 0.248 4.795 4.527 0.033 0.000 0.296 271 F C 1.630 177.567 175.800 0.228 0.000 1.125 271 F CA 0.655 58.827 58.000 0.287 0.000 1.444 271 F CB -0.154 39.060 39.000 0.355 0.000 1.114 271 F HN 0.189 nan 8.300 nan 0.000 0.576 272 I N -0.942 119.812 120.570 0.307 0.000 4.082 272 I HA 0.392 4.589 4.170 0.045 0.000 0.337 272 I C 1.436 177.597 176.117 0.074 0.000 1.352 272 I CA 0.431 61.849 61.300 0.197 0.000 1.097 272 I CB -0.056 38.080 38.000 0.227 0.000 1.048 272 I HN 0.141 nan 8.210 nan 0.000 0.393 273 G N 0.072 108.919 108.800 0.078 0.000 2.154 273 G HA2 0.199 4.186 3.960 0.045 0.000 0.186 273 G HA3 0.199 4.186 3.960 0.045 0.000 0.186 273 G C 0.711 175.627 174.900 0.027 0.000 1.000 273 G CA -0.278 44.839 45.100 0.029 0.000 0.664 273 G HN 1.285 nan 8.290 nan 0.000 0.513 274 G N -1.698 107.120 108.800 0.030 0.000 2.353 274 G HA2 0.218 4.206 3.960 0.045 0.000 0.615 274 G HA3 0.218 4.206 3.960 0.045 0.000 0.615 274 G C 0.661 175.559 174.900 -0.005 0.000 1.280 274 G CA -0.106 45.002 45.100 0.014 0.000 1.000 274 G HN 0.944 nan 8.290 nan 0.000 0.516 275 L N -0.039 121.143 121.223 -0.069 0.000 2.046 275 L HA -0.037 4.330 4.340 0.045 0.000 0.208 275 L C 3.257 180.072 176.870 -0.092 0.000 1.077 275 L CA 2.229 56.962 54.840 -0.180 0.000 0.747 275 L CB -0.833 40.886 42.059 -0.568 0.000 0.896 275 L HN 0.738 nan 8.230 nan 0.000 0.432 276 T N -0.891 113.691 114.554 0.046 0.000 2.708 276 T HA -0.171 4.206 4.350 0.045 0.000 0.266 276 T C 2.160 176.898 174.700 0.063 0.000 1.037 276 T CA 1.803 63.955 62.100 0.087 0.000 1.146 276 T CB -0.135 68.819 68.868 0.143 0.000 0.865 276 T HN 0.259 nan 8.240 nan 0.000 0.435 277 S N 1.201 116.967 115.700 0.110 0.000 2.383 277 S HA 0.036 4.533 4.470 0.045 0.000 0.227 277 S C 2.565 177.280 174.600 0.191 0.000 1.026 277 S CA 0.839 59.174 58.200 0.225 0.000 0.981 277 S CB -0.492 62.793 63.200 0.142 0.000 0.818 277 S HN 0.575 nan 8.310 nan 0.000 0.472 278 A N 1.907 124.774 122.820 0.079 0.000 1.902 278 A HA -0.112 4.235 4.320 0.045 0.000 0.217 278 A C 2.054 179.590 177.584 -0.079 0.000 1.181 278 A CA 1.328 53.389 52.037 0.041 0.000 0.623 278 A CB -0.392 18.619 19.000 0.018 0.000 0.818 278 A HN 0.385 nan 8.150 nan 0.000 0.443 279 K N -0.195 120.091 120.400 -0.190 0.000 2.097 279 K HA -0.140 4.207 4.320 0.045 0.000 0.206 279 K C 2.055 178.263 176.600 -0.652 0.000 1.049 279 K CA 1.576 57.560 56.287 -0.505 0.000 0.933 279 K CB -0.171 32.003 32.500 -0.544 0.000 0.717 279 K HN 0.461 nan 8.250 nan 0.000 0.442 280 K N 0.450 120.659 120.400 -0.317 0.000 2.026 280 K HA -0.117 4.230 4.320 0.045 0.000 0.208 280 K C 2.227 178.669 176.600 -0.263 0.000 1.048 280 K CA 1.332 57.458 56.287 -0.270 0.000 0.929 280 K CB -0.167 32.227 32.500 -0.177 0.000 0.713 280 K HN 0.098 nan 8.250 nan 0.000 0.439 281 A N 1.526 124.263 122.820 -0.138 0.000 1.902 281 A HA -0.130 4.217 4.320 0.045 0.000 0.217 281 A C 2.379 179.905 177.584 -0.097 0.000 1.181 281 A CA 1.888 53.875 52.037 -0.083 0.000 0.623 281 A CB -0.744 18.322 19.000 0.111 0.000 0.818 281 A HN 0.345 nan 8.150 nan 0.000 0.443 282 A N -1.152 121.615 122.820 -0.088 0.000 1.877 282 A HA -0.089 4.258 4.320 0.045 0.000 0.216 282 A C 2.106 179.735 177.584 0.076 0.000 1.186 282 A CA 1.633 53.654 52.037 -0.027 0.000 0.620 282 A CB -0.786 18.195 19.000 -0.032 0.000 0.822 282 A HN 0.552 nan 8.150 nan 0.000 0.443 283 Y N -0.255 119.987 120.300 -0.097 0.000 2.242 283 Y HA -0.012 4.566 4.550 0.048 0.000 0.291 283 Y C 2.945 178.752 175.900 -0.154 0.000 1.137 283 Y CA 0.109 58.144 58.100 -0.109 0.000 1.181 283 Y CB -1.317 37.086 38.460 -0.094 0.000 0.989 283 Y HN 0.352 nan 8.280 nan 0.000 0.527 284 A N 0.167 122.960 122.820 -0.044 0.000 1.902 284 A HA -0.089 4.258 4.320 0.045 0.000 0.217 284 A C 2.555 180.002 177.584 -0.229 0.000 1.181 284 A CA 1.885 53.827 52.037 -0.158 0.000 0.623 284 A CB -1.042 17.816 19.000 -0.237 0.000 0.818 284 A HN 0.350 nan 8.150 nan 0.000 0.443 285 A N -0.428 122.224 122.820 -0.280 0.000 1.902 285 A HA -0.174 4.173 4.320 0.045 0.000 0.217 285 A C 2.036 179.484 177.584 -0.227 0.000 1.181 285 A CA 1.780 53.566 52.037 -0.418 0.000 0.623 285 A CB -0.517 18.238 19.000 -0.408 0.000 0.818 285 A HN 0.675 nan 8.150 nan 0.000 0.443 286 E N -0.175 119.960 120.200 -0.107 0.000 2.051 286 E HA -0.135 4.242 4.350 0.045 0.000 0.192 286 E C 1.812 178.357 176.600 -0.093 0.000 0.991 286 E CA 1.438 57.795 56.400 -0.072 0.000 0.799 286 E CB -0.124 29.553 29.700 -0.038 0.000 0.748 286 E HN 0.299 nan 8.360 nan 0.000 0.449 287 V N 0.978 120.832 119.914 -0.100 0.000 2.568 287 V HA -0.217 3.930 4.120 0.045 0.000 0.253 287 V C 2.096 178.128 176.094 -0.104 0.000 1.072 287 V CA 1.710 63.952 62.300 -0.098 0.000 1.084 287 V CB -0.416 31.351 31.823 -0.094 0.000 0.676 287 V HN 0.407 nan 8.190 nan 0.000 0.469 288 A N -1.515 121.221 122.820 -0.140 0.000 2.307 288 A HA 0.236 4.583 4.320 0.045 0.000 0.218 288 A C 1.313 178.836 177.584 -0.101 0.000 1.228 288 A CA 0.707 52.663 52.037 -0.135 0.000 0.857 288 A CB -0.157 18.722 19.000 -0.202 0.000 0.897 288 A HN 0.502 nan 8.150 nan 0.000 0.495 289 S N -0.200 115.447 115.700 -0.088 0.000 3.641 289 S HA -0.112 4.385 4.470 0.045 0.000 0.346 289 S C -0.040 174.538 174.600 -0.036 0.000 1.074 289 S CA 0.995 59.164 58.200 -0.052 0.000 1.026 289 S CB -1.054 62.126 63.200 -0.033 0.000 0.908 289 S HN 0.660 nan 8.310 nan 0.000 0.479 290 K N 1.661 122.016 120.400 -0.074 0.000 2.138 290 K HA 0.404 4.751 4.320 0.045 0.000 0.263 290 K C 0.025 176.641 176.600 0.027 0.000 0.965 290 K CA -0.782 55.494 56.287 -0.019 0.000 0.868 290 K CB 0.723 33.139 32.500 -0.141 0.000 1.083 290 K HN 0.110 nan 8.250 nan 0.000 0.443 291 D N 0.883 121.349 120.400 0.110 0.000 2.357 291 D HA 0.213 4.880 4.640 0.045 0.000 0.242 291 D C -0.226 176.158 176.300 0.141 0.000 1.153 291 D CA -0.058 54.018 54.000 0.128 0.000 0.918 291 D CB 1.044 41.945 40.800 0.168 0.000 1.181 291 D HN -0.019 nan 8.370 nan 0.000 0.435 292 V N 0.850 120.839 119.914 0.125 0.000 2.841 292 V HA 0.452 4.599 4.120 0.045 0.000 0.310 292 V C -0.266 175.888 176.094 0.100 0.000 1.090 292 V CA -0.881 61.488 62.300 0.115 0.000 0.930 292 V CB 2.202 34.080 31.823 0.092 0.000 1.014 292 V HN 0.416 nan 8.190 nan 0.000 0.425 293 V N 2.103 122.058 119.914 0.068 0.000 2.735 293 V HA 0.701 4.848 4.120 0.045 0.000 0.310 293 V C -0.726 175.412 176.094 0.072 0.000 1.061 293 V CA -1.039 61.295 62.300 0.058 0.000 0.913 293 V CB 1.823 33.645 31.823 -0.001 0.000 1.005 293 V HN 0.687 nan 8.190 nan 0.000 0.428 294 L N 4.761 126.033 121.223 0.082 0.000 2.342 294 L HA 0.733 5.100 4.340 0.045 0.000 0.285 294 L C 0.869 177.816 176.870 0.128 0.000 1.095 294 L CA 0.934 55.835 54.840 0.102 0.000 0.843 294 L CB 0.120 42.232 42.059 0.087 0.000 1.201 294 L HN 1.051 nan 8.230 nan 0.000 0.445 295 G N 2.843 111.756 108.800 0.188 0.000 2.516 295 G HA2 0.510 4.497 3.960 0.045 0.000 0.276 295 G HA3 0.510 4.497 3.960 0.045 0.000 0.276 295 G C -0.600 174.480 174.900 0.301 0.000 1.390 295 G CA 0.187 45.455 45.100 0.280 0.000 1.050 295 G HN 0.662 nan 8.290 nan 0.000 0.519 296 T N -3.688 111.114 114.554 0.413 0.000 2.775 296 T HA 0.432 4.809 4.350 0.045 0.000 0.320 296 T C 0.024 174.964 174.700 0.400 0.000 1.597 296 T CA 0.416 62.693 62.100 0.294 0.000 1.022 296 T CB 1.453 70.431 68.868 0.183 0.000 1.485 296 T HN 0.591 nan 8.240 nan 0.000 0.494 297 T N 1.426 116.069 114.554 0.147 0.000 3.040 297 T HA 0.255 4.632 4.350 0.045 0.000 0.266 297 T C -0.811 173.976 174.700 0.144 0.000 1.005 297 T CA 0.255 62.467 62.100 0.185 0.000 0.906 297 T CB -0.300 68.435 68.868 -0.221 0.000 1.082 297 T HN 0.654 nan 8.240 nan 0.000 0.531 298 Q N 2.444 122.317 119.800 0.123 0.000 2.306 298 Q HA -0.079 4.288 4.340 0.045 0.000 0.322 298 Q C -0.654 175.516 176.000 0.285 0.000 1.249 298 Q CA 0.527 56.404 55.803 0.123 0.000 0.769 298 Q CB -1.267 27.475 28.738 0.008 0.000 0.970 298 Q HN 0.791 nan 8.270 nan 0.000 0.324 299 E N 1.630 121.948 120.200 0.197 0.000 2.243 299 E HA 0.670 5.047 4.350 0.045 0.000 0.260 299 E C 0.591 177.229 176.600 0.065 0.000 0.985 299 E CA -0.884 55.582 56.400 0.111 0.000 0.858 299 E CB 1.291 30.982 29.700 -0.015 0.000 1.210 299 E HN 0.386 nan 8.360 nan 0.000 0.411 300 L N 0.368 121.452 121.223 -0.232 0.000 2.464 300 L HA 0.072 4.439 4.340 0.045 0.000 0.224 300 L C 1.754 178.589 176.870 -0.059 0.000 1.219 300 L CA -0.368 54.334 54.840 -0.231 0.000 0.831 300 L CB -0.047 41.745 42.059 -0.444 0.000 1.284 300 L HN 0.551 nan 8.230 nan 0.000 0.522 301 S N -0.413 115.269 115.700 -0.030 0.000 2.399 301 S HA -0.124 4.373 4.470 0.045 0.000 0.231 301 S C 1.762 176.366 174.600 0.006 0.000 1.022 301 S CA 0.762 58.973 58.200 0.018 0.000 0.983 301 S CB -0.090 63.128 63.200 0.030 0.000 0.803 301 S HN 0.439 nan 8.310 nan 0.000 0.480 302 V N 1.401 121.303 119.914 -0.020 0.000 2.307 302 V HA -0.127 4.021 4.120 0.045 0.000 0.245 302 V C 2.625 178.721 176.094 0.003 0.000 1.045 302 V CA 2.004 64.303 62.300 -0.002 0.000 1.024 302 V CB -1.420 30.395 31.823 -0.014 0.000 0.651 302 V HN 0.570 nan 8.190 nan 0.000 0.449 303 G N -0.643 108.142 108.800 -0.025 0.000 2.408 303 G HA2 -0.201 3.786 3.960 0.045 0.000 0.217 303 G HA3 -0.201 3.786 3.960 0.045 0.000 0.217 303 G C 1.683 176.586 174.900 0.004 0.000 1.150 303 G CA 1.397 46.484 45.100 -0.021 0.000 0.776 303 G HN 0.467 nan 8.290 nan 0.000 0.542 304 T N 1.600 116.166 114.554 0.020 0.000 2.867 304 T HA 0.060 4.438 4.350 0.045 0.000 0.268 304 T C 2.783 177.491 174.700 0.014 0.000 1.057 304 T CA 1.300 63.426 62.100 0.043 0.000 1.136 304 T CB -0.245 68.679 68.868 0.093 0.000 0.874 304 T HN 0.360 nan 8.240 nan 0.000 0.466 305 A N 1.521 124.350 122.820 0.016 0.000 1.902 305 A HA 0.179 4.526 4.320 0.045 0.000 0.217 305 A C 2.658 180.286 177.584 0.075 0.000 1.181 305 A CA 1.752 53.791 52.037 0.003 0.000 0.623 305 A CB -1.127 17.911 19.000 0.064 0.000 0.818 305 A HN 0.495 nan 8.150 nan 0.000 0.443 306 A N 0.769 123.656 122.820 0.112 0.000 1.865 306 A HA -0.195 4.152 4.320 0.045 0.000 0.217 306 A C 2.340 179.974 177.584 0.083 0.000 1.191 306 A CA 2.296 54.411 52.037 0.130 0.000 0.623 306 A CB -0.761 18.265 19.000 0.043 0.000 0.826 306 A HN 0.784 nan 8.150 nan 0.000 0.444 307 M N -1.328 118.293 119.600 0.035 0.000 2.229 307 M HA 0.076 4.583 4.480 0.045 0.000 0.264 307 M C 2.161 178.473 176.300 0.020 0.000 1.063 307 M CA 1.626 56.941 55.300 0.026 0.000 1.114 307 M CB -0.723 31.895 32.600 0.030 0.000 1.387 307 M HN 0.249 nan 8.290 nan 0.000 0.420 308 A N 0.922 123.729 122.820 -0.022 0.000 1.877 308 A HA -0.183 4.164 4.320 0.045 0.000 0.216 308 A C 1.752 179.285 177.584 -0.086 0.000 1.186 308 A CA 2.081 54.065 52.037 -0.088 0.000 0.620 308 A CB -1.387 17.501 19.000 -0.187 0.000 0.822 308 A HN 0.703 nan 8.150 nan 0.000 0.443 309 H N -0.911 118.167 119.070 0.013 0.000 2.319 309 H HA -0.086 4.497 4.556 0.044 0.000 0.299 309 H C 2.085 177.423 175.328 0.017 0.000 1.092 309 H CA 1.517 57.578 56.048 0.022 0.000 1.302 309 H CB -0.081 29.699 29.762 0.030 0.000 1.373 309 H HN 0.336 nan 8.280 nan 0.000 0.497 310 L N 0.474 121.771 121.223 0.123 0.000 2.017 310 L HA -0.107 4.260 4.340 0.045 0.000 0.208 310 L C 2.360 179.263 176.870 0.055 0.000 1.073 310 L CA 1.984 56.859 54.840 0.058 0.000 0.745 310 L CB -1.255 40.810 42.059 0.009 0.000 0.894 310 L HN 0.462 nan 8.230 nan 0.000 0.432 311 G N -0.560 108.267 108.800 0.045 0.000 2.440 311 G HA2 -0.296 3.691 3.960 0.045 0.000 0.218 311 G HA3 -0.296 3.691 3.960 0.045 0.000 0.218 311 G C 1.485 176.409 174.900 0.040 0.000 1.154 311 G CA 1.010 46.135 45.100 0.042 0.000 0.767 311 G HN 0.562 nan 8.290 nan 0.000 0.552 312 C N 1.406 120.726 119.300 0.033 0.000 2.539 312 C HA 0.224 4.711 4.460 0.045 0.000 0.271 312 C C 2.950 177.971 174.990 0.052 0.000 1.412 312 C CA 0.763 59.799 59.018 0.030 0.000 1.729 312 C CB -1.084 26.664 27.740 0.014 0.000 1.739 312 C HN 0.587 nan 8.230 nan 0.000 0.570 313 S N -0.775 114.966 115.700 0.068 0.000 2.505 313 S HA 0.258 4.755 4.470 0.045 0.000 0.216 313 S C 0.312 174.961 174.600 0.082 0.000 1.018 313 S CA -0.045 58.203 58.200 0.079 0.000 0.911 313 S CB -0.213 63.044 63.200 0.096 0.000 0.818 313 S HN 0.530 nan 8.310 nan 0.000 0.497 314 L N 2.722 123.991 121.223 0.077 0.000 2.397 314 L HA 0.326 4.693 4.340 0.045 0.000 0.271 314 L C 1.651 178.556 176.870 0.058 0.000 1.148 314 L CA 0.041 54.931 54.840 0.082 0.000 0.825 314 L CB 1.126 43.232 42.059 0.078 0.000 1.117 314 L HN 0.382 nan 8.230 nan 0.000 0.456 315 T N -3.123 111.462 114.554 0.051 0.000 3.040 315 T HA 0.021 4.398 4.350 0.045 0.000 0.250 315 T C 0.806 175.523 174.700 0.028 0.000 1.058 315 T CA -0.102 62.016 62.100 0.029 0.000 0.988 315 T CB -0.160 68.715 68.868 0.012 0.000 0.993 315 T HN 0.655 nan 8.240 nan 0.000 0.519 316 N N 1.365 120.090 118.700 0.041 0.000 2.389 316 N HA 0.242 5.009 4.740 0.045 0.000 0.260 316 N C -0.535 175.017 175.510 0.071 0.000 1.191 316 N CA -0.589 52.487 53.050 0.045 0.000 0.885 316 N CB -0.236 38.272 38.487 0.034 0.000 1.162 316 N HN 0.445 nan 8.380 nan 0.000 0.512 317 I N 0.935 121.546 120.570 0.068 0.000 2.330 317 I HA 0.239 4.436 4.170 0.045 0.000 0.286 317 I C -0.056 176.101 176.117 0.067 0.000 1.025 317 I CA -0.433 60.920 61.300 0.090 0.000 1.197 317 I CB 0.770 38.814 38.000 0.074 0.000 1.358 317 I HN 0.062 nan 8.210 nan 0.000 0.467 318 N N 5.083 123.836 118.700 0.089 0.000 2.238 318 N HA 0.206 4.973 4.740 0.045 0.000 0.235 318 N C -0.417 174.898 175.510 -0.324 0.000 1.209 318 N CA -0.227 52.769 53.050 -0.091 0.000 0.879 318 N CB 0.737 39.138 38.487 -0.143 0.000 1.136 318 N HN 0.588 nan 8.380 nan 0.000 0.517 319 H N -0.815 118.258 119.070 0.005 0.000 2.931 319 H HA 0.372 4.956 4.556 0.046 0.000 0.331 319 H C -0.288 175.030 175.328 -0.017 0.000 1.273 319 H CA -0.401 55.643 56.048 -0.008 0.000 1.171 319 H CB 0.680 30.435 29.762 -0.011 0.000 1.898 319 H HN -0.240 nan 8.280 nan 0.000 0.562 320 T N 1.115 115.731 114.554 0.104 0.000 2.851 320 T HA 0.323 4.700 4.350 0.045 0.000 0.298 320 T C 0.236 174.954 174.700 0.030 0.000 0.977 320 T CA -0.399 61.714 62.100 0.022 0.000 1.126 320 T CB 0.500 69.355 68.868 -0.021 0.000 0.916 320 T HN 0.436 nan 8.240 nan 0.000 0.529 321 S N 1.278 116.993 115.700 0.026 0.000 2.694 321 S HA 0.294 4.791 4.470 0.045 0.000 0.278 321 S C 0.579 175.199 174.600 0.033 0.000 1.152 321 S CA -0.901 57.324 58.200 0.041 0.000 1.010 321 S CB 0.644 63.881 63.200 0.062 0.000 1.104 321 S HN 0.724 nan 8.310 nan 0.000 0.547 322 D N 0.164 120.599 120.400 0.058 0.000 2.479 322 D HA 0.148 4.815 4.640 0.045 0.000 0.216 322 D C -2.323 174.013 176.300 0.061 0.000 1.110 322 D CA -0.019 54.008 54.000 0.045 0.000 0.841 322 D CB -0.767 40.074 40.800 0.068 0.000 1.040 322 D HN 0.310 nan 8.370 nan 0.000 0.505 323 P HA 0.042 nan 4.420 nan 0.000 0.268 323 P C 0.239 177.655 177.300 0.194 0.000 1.282 323 P CA 0.545 63.729 63.100 0.139 0.000 0.880 323 P CB 0.204 31.996 31.700 0.153 0.000 0.971 324 T N -0.930 113.640 114.554 0.026 0.000 3.393 324 T HA 0.257 4.634 4.350 0.045 0.000 0.298 324 T C 1.656 176.259 174.700 -0.162 0.000 1.004 324 T CA 0.086 62.071 62.100 -0.192 0.000 0.956 324 T CB -0.073 68.528 68.868 -0.444 0.000 1.182 324 T HN 0.247 nan 8.240 nan 0.000 0.497 325 G N 3.278 112.091 108.800 0.022 0.000 2.631 325 G HA2 -0.175 3.813 3.960 0.045 0.000 0.219 325 G HA3 -0.175 3.813 3.960 0.045 0.000 0.219 325 G C -0.666 174.310 174.900 0.126 0.000 1.214 325 G CA 1.099 46.229 45.100 0.050 0.000 0.785 325 G HN 0.454 nan 8.290 nan 0.000 0.596 326 P HA -0.058 nan 4.420 nan 0.000 0.220 326 P C 1.681 179.103 177.300 0.204 0.000 1.144 326 P CA 1.107 64.366 63.100 0.265 0.000 0.800 326 P CB 0.107 32.011 31.700 0.340 0.000 0.772 327 E N -1.517 118.730 120.200 0.078 0.000 2.318 327 E HA -0.005 4.373 4.350 0.045 0.000 0.193 327 E C 1.668 178.367 176.600 0.165 0.000 0.998 327 E CA 0.466 56.917 56.400 0.084 0.000 0.859 327 E CB -0.428 29.198 29.700 -0.122 0.000 0.812 327 E HN 0.221 nan 8.360 nan 0.000 0.492 328 L N -0.218 120.996 121.223 -0.015 0.000 2.249 328 L HA 0.061 4.428 4.340 0.045 0.000 0.207 328 L C 0.097 176.855 176.870 -0.187 0.000 1.090 328 L CA 0.798 55.587 54.840 -0.085 0.000 0.802 328 L CB -0.072 41.752 42.059 -0.390 0.000 0.947 328 L HN -0.118 nan 8.230 nan 0.000 0.453 329 Y N -0.651 119.622 120.300 -0.044 0.000 2.319 329 Y HA 0.212 4.787 4.550 0.043 0.000 0.328 329 Y C 1.460 177.198 175.900 -0.269 0.000 1.133 329 Y CA 0.043 58.045 58.100 -0.163 0.000 1.265 329 Y CB 0.776 39.156 38.460 -0.133 0.000 1.218 329 Y HN -0.027 nan 8.280 nan 0.000 0.508 330 V N 0.768 120.531 119.914 -0.253 0.000 2.515 330 V HA 0.141 4.288 4.120 0.045 0.000 0.250 330 V C 0.826 176.898 176.094 -0.037 0.000 1.058 330 V CA 1.545 63.690 62.300 -0.257 0.000 1.064 330 V CB -0.887 30.819 31.823 -0.195 0.000 0.675 330 V HN 0.732 nan 8.190 nan 0.000 0.461 331 G N -1.275 107.443 108.800 -0.136 0.000 2.735 331 G HA2 0.640 4.628 3.960 0.045 0.000 0.301 331 G HA3 0.640 4.628 3.960 0.045 0.000 0.301 331 G C -1.819 172.925 174.900 -0.259 0.000 1.279 331 G CA -0.081 44.877 45.100 -0.236 0.000 1.019 331 G HN 0.313 nan 8.290 nan 0.000 0.497 332 D N -2.432 117.848 120.400 -0.199 0.000 2.713 332 D HA 0.302 4.969 4.640 0.045 0.000 0.306 332 D C 0.305 176.576 176.300 -0.048 0.000 1.299 332 D CA -0.057 53.855 54.000 -0.146 0.000 0.823 332 D CB 1.761 42.546 40.800 -0.025 0.000 1.353 332 D HN 0.697 nan 8.370 nan 0.000 0.447 333 V N -0.770 119.118 119.914 -0.043 0.000 3.253 333 V HA 0.406 4.553 4.120 0.045 0.000 0.320 333 V C 0.372 176.476 176.094 0.017 0.000 1.442 333 V CA 0.045 62.352 62.300 0.013 0.000 1.097 333 V CB 0.077 31.890 31.823 -0.016 0.000 1.008 333 V HN 0.370 nan 8.190 nan 0.000 0.463 334 V N -2.614 117.312 119.914 0.020 0.000 3.103 334 V HA 0.599 4.746 4.120 0.045 0.000 0.318 334 V C 1.230 177.344 176.094 0.035 0.000 1.114 334 V CA -0.641 61.674 62.300 0.024 0.000 1.020 334 V CB 1.908 33.744 31.823 0.022 0.000 1.085 334 V HN 0.104 nan 8.190 nan 0.000 0.446 335 K N 0.680 121.098 120.400 0.030 0.000 2.057 335 K HA 0.062 4.409 4.320 0.045 0.000 0.206 335 K C -0.130 176.491 176.600 0.035 0.000 1.050 335 K CA 1.676 57.981 56.287 0.031 0.000 0.935 335 K CB -0.119 32.395 32.500 0.025 0.000 0.715 335 K HN 0.804 nan 8.250 nan 0.000 0.439 336 N N 0.601 119.322 118.700 0.035 0.000 2.504 336 N HA 0.180 4.947 4.740 0.045 0.000 0.280 336 N C -1.308 174.227 175.510 0.042 0.000 1.052 336 N CA -0.493 52.580 53.050 0.037 0.000 0.887 336 N CB 1.675 40.178 38.487 0.026 0.000 1.323 336 N HN -0.049 nan 8.380 nan 0.000 0.509 337 R N 0.058 120.593 120.500 0.059 0.000 2.784 337 R HA 0.237 4.604 4.340 0.045 0.000 0.266 337 R C 0.381 176.717 176.300 0.059 0.000 1.044 337 R CA -0.688 55.456 56.100 0.074 0.000 1.151 337 R CB 0.242 30.612 30.300 0.117 0.000 1.037 337 R HN 0.382 nan 8.270 nan 0.000 0.478 338 V N -1.189 118.756 119.914 0.051 0.000 2.963 338 V HA 0.165 4.312 4.120 0.045 0.000 0.306 338 V C 0.542 176.616 176.094 -0.033 0.000 1.077 338 V CA -0.516 61.772 62.300 -0.020 0.000 1.124 338 V CB 1.009 32.788 31.823 -0.073 0.000 0.987 338 V HN 0.906 nan 8.190 nan 0.000 0.487 339 T N 1.719 116.218 114.554 -0.091 0.000 2.829 339 T HA 0.637 5.014 4.350 0.045 0.000 0.282 339 T C -0.996 173.638 174.700 -0.109 0.000 0.990 339 T CA -0.412 61.657 62.100 -0.051 0.000 1.028 339 T CB 0.904 69.719 68.868 -0.087 0.000 0.951 339 T HN 0.622 nan 8.240 nan 0.000 0.460 340 Y N 1.500 121.900 120.300 0.167 0.000 2.328 340 Y HA 0.659 5.235 4.550 0.044 0.000 0.336 340 Y C 0.182 176.123 175.900 0.069 0.000 0.960 340 Y CA -0.940 57.267 58.100 0.178 0.000 1.134 340 Y CB 2.147 40.733 38.460 0.209 0.000 1.166 340 Y HN 0.627 nan 8.280 nan 0.000 0.464 341 K N 2.928 123.504 120.400 0.292 0.000 2.578 341 K HA 0.366 4.713 4.320 0.045 0.000 0.250 341 K C -1.007 175.707 176.600 0.191 0.000 0.955 341 K CA -0.538 55.852 56.287 0.173 0.000 0.825 341 K CB 0.672 33.266 32.500 0.157 0.000 1.151 341 K HN 0.575 nan 8.250 nan 0.000 0.432 342 D N 3.578 123.975 120.400 -0.005 0.000 2.800 342 D HA -0.166 4.501 4.640 0.045 0.000 0.232 342 D C 0.427 176.702 176.300 -0.040 0.000 1.137 342 D CA 1.891 55.903 54.000 0.021 0.000 0.718 342 D CB -1.202 39.712 40.800 0.189 0.000 1.084 342 D HN 1.068 nan 8.370 nan 0.000 0.432 343 G N -0.821 107.778 108.800 -0.335 0.000 2.160 343 G HA2 -0.337 3.650 3.960 0.045 0.000 0.251 343 G HA3 -0.337 3.650 3.960 0.045 0.000 0.251 343 G C -0.179 174.577 174.900 -0.241 0.000 1.008 343 G CA 0.430 45.331 45.100 -0.332 0.000 0.724 343 G HN 0.472 nan 8.290 nan 0.000 0.514 344 Y N -1.574 118.728 120.300 0.003 0.000 2.409 344 Y HA 0.623 5.201 4.550 0.045 0.000 0.343 344 Y C 0.190 176.091 175.900 0.003 0.000 0.973 344 Y CA -1.263 56.814 58.100 -0.038 0.000 1.064 344 Y CB 1.893 40.219 38.460 -0.225 0.000 1.207 344 Y HN 0.214 nan 8.280 nan 0.000 0.452 345 L N 4.311 125.584 121.223 0.082 0.000 2.265 345 L HA 0.444 4.811 4.340 0.045 0.000 0.288 345 L C -1.547 175.212 176.870 -0.186 0.000 1.058 345 L CA -0.596 54.151 54.840 -0.155 0.000 0.809 345 L CB -0.184 41.826 42.059 -0.082 0.000 1.179 345 L HN 0.482 nan 8.230 nan 0.000 0.429 346 Y N 3.940 124.118 120.300 -0.203 0.000 2.304 346 Y HA 0.577 5.154 4.550 0.045 0.000 0.328 346 Y C 0.874 176.673 175.900 -0.169 0.000 1.123 346 Y CA -0.076 57.941 58.100 -0.138 0.000 1.218 346 Y CB 1.308 39.695 38.460 -0.121 0.000 1.207 346 Y HN 0.814 nan 8.280 nan 0.000 0.495 347 A N 6.190 128.984 122.820 -0.043 0.000 2.440 347 A HA 0.367 4.714 4.320 0.045 0.000 0.251 347 A C -2.365 175.153 177.584 -0.110 0.000 1.089 347 A CA -1.422 50.520 52.037 -0.158 0.000 0.779 347 A CB -0.370 18.560 19.000 -0.117 0.000 1.022 347 A HN 0.512 nan 8.150 nan 0.000 0.492 348 P HA -0.021 nan 4.420 nan 0.000 0.267 348 P C -0.197 177.140 177.300 0.063 0.000 1.201 348 P CA -0.153 62.919 63.100 -0.046 0.000 0.775 348 P CB 0.391 32.090 31.700 -0.002 0.000 0.854 349 D N 1.672 122.112 120.400 0.065 0.000 2.662 349 D HA -0.136 4.531 4.640 0.045 0.000 0.237 349 D C 1.135 177.499 176.300 0.107 0.000 1.154 349 D CA 0.518 54.559 54.000 0.069 0.000 0.861 349 D CB 0.303 41.131 40.800 0.046 0.000 1.146 349 D HN 0.268 nan 8.370 nan 0.000 0.518 350 R N 2.346 122.907 120.500 0.100 0.000 2.328 350 R HA -0.055 4.312 4.340 0.045 0.000 0.207 350 R C 1.451 177.795 176.300 0.074 0.000 1.056 350 R CA 0.654 56.818 56.100 0.108 0.000 1.016 350 R CB 0.255 30.611 30.300 0.093 0.000 0.872 350 R HN 0.254 nan 8.270 nan 0.000 0.471 351 S N -0.556 115.178 115.700 0.058 0.000 2.458 351 S HA 0.078 4.575 4.470 0.045 0.000 0.223 351 S C 0.323 174.944 174.600 0.036 0.000 1.019 351 S CA -0.009 58.215 58.200 0.039 0.000 0.937 351 S CB 0.553 63.770 63.200 0.029 0.000 0.788 351 S HN 0.010 nan 8.310 nan 0.000 0.511 352 V N 4.891 124.833 119.914 0.047 0.000 2.508 352 V HA 0.105 4.252 4.120 0.045 0.000 0.281 352 V C 0.410 176.527 176.094 0.038 0.000 1.041 352 V CA -0.662 61.664 62.300 0.042 0.000 1.016 352 V CB 0.218 32.073 31.823 0.053 0.000 0.984 352 V HN 0.411 nan 8.190 nan 0.000 0.478 353 K N 4.452 124.864 120.400 0.021 0.000 2.414 353 K HA 0.532 4.879 4.320 0.045 0.000 0.272 353 K C 0.726 177.329 176.600 0.006 0.000 0.993 353 K CA 0.344 56.634 56.287 0.006 0.000 0.964 353 K CB 0.351 32.850 32.500 -0.001 0.000 0.925 353 K HN 1.133 nan 8.250 nan 0.000 0.487 354 G N 1.311 110.100 108.800 -0.019 0.000 2.525 354 G HA2 -0.304 3.683 3.960 0.045 0.000 0.248 354 G HA3 -0.304 3.683 3.960 0.045 0.000 0.248 354 G C 0.194 175.072 174.900 -0.036 0.000 1.238 354 G CA -0.012 45.075 45.100 -0.021 0.000 0.926 354 G HN 0.488 nan 8.290 nan 0.000 0.574 355 L N 2.432 123.667 121.223 0.020 0.000 2.275 355 L HA 0.315 4.682 4.340 0.045 0.000 0.215 355 L C 2.707 179.715 176.870 0.230 0.000 1.119 355 L CA 2.619 57.520 54.840 0.102 0.000 0.790 355 L CB -1.051 41.072 42.059 0.106 0.000 0.919 355 L HN 2.424 nan 8.230 nan 0.000 0.443 356 G N -0.856 108.022 108.800 0.130 0.000 2.149 356 G HA2 -0.220 3.767 3.960 0.045 0.000 0.235 356 G HA3 -0.220 3.767 3.960 0.045 0.000 0.235 356 G C 0.277 175.232 174.900 0.091 0.000 1.018 356 G CA 0.262 45.438 45.100 0.126 0.000 0.728 356 G HN 0.148 nan 8.290 nan 0.000 0.508 357 I N -0.391 120.225 120.570 0.076 0.000 2.934 357 I HA 0.652 4.850 4.170 0.045 0.000 0.306 357 I C -0.135 176.008 176.117 0.043 0.000 1.110 357 I CA -1.241 60.092 61.300 0.055 0.000 1.019 357 I CB 2.115 40.148 38.000 0.055 0.000 1.227 357 I HN 0.203 nan 8.210 nan 0.000 0.434 358 E N 3.681 123.902 120.200 0.034 0.000 2.263 358 E HA 0.460 4.837 4.350 0.045 0.000 0.268 358 E C -1.349 175.266 176.600 0.024 0.000 0.884 358 E CA -0.605 55.813 56.400 0.029 0.000 0.766 358 E CB 2.245 31.962 29.700 0.027 0.000 1.196 358 E HN 0.408 nan 8.360 nan 0.000 0.416 359 L N 2.546 123.782 121.223 0.022 0.000 2.439 359 L HA 0.173 4.540 4.340 0.045 0.000 0.269 359 L C 0.204 177.080 176.870 0.009 0.000 1.179 359 L CA 0.166 55.014 54.840 0.013 0.000 0.828 359 L CB 0.410 42.474 42.059 0.009 0.000 1.106 359 L HN 0.505 nan 8.230 nan 0.000 0.467 360 D N 1.732 122.136 120.400 0.007 0.000 2.464 360 D HA 0.077 4.744 4.640 0.045 0.000 0.243 360 D C 0.814 177.108 176.300 -0.010 0.000 1.104 360 D CA -0.350 53.654 54.000 0.006 0.000 0.883 360 D CB 1.023 41.835 40.800 0.021 0.000 1.050 360 D HN 0.386 nan 8.370 nan 0.000 0.524 361 E N 1.320 121.505 120.200 -0.025 0.000 2.147 361 E HA -0.206 4.171 4.350 0.045 0.000 0.199 361 E C 1.775 178.346 176.600 -0.048 0.000 1.005 361 E CA 1.259 57.628 56.400 -0.051 0.000 0.810 361 E CB -0.118 29.555 29.700 -0.045 0.000 0.736 361 E HN 0.621 nan 8.360 nan 0.000 0.460 362 S N 0.598 116.279 115.700 -0.032 0.000 2.382 362 S HA -0.093 4.404 4.470 0.045 0.000 0.228 362 S C 2.234 176.805 174.600 -0.049 0.000 1.027 362 S CA 0.793 58.970 58.200 -0.040 0.000 0.991 362 S CB -0.565 62.617 63.200 -0.030 0.000 0.823 362 S HN 0.197 nan 8.310 nan 0.000 0.469 363 L N 0.602 121.817 121.223 -0.013 0.000 2.109 363 L HA 0.048 4.415 4.340 0.045 0.000 0.207 363 L C 2.714 179.618 176.870 0.057 0.000 1.086 363 L CA 0.864 55.724 54.840 0.033 0.000 0.760 363 L CB -0.626 41.506 42.059 0.121 0.000 0.910 363 L HN 0.298 nan 8.230 nan 0.000 0.437 364 L N -0.131 121.099 121.223 0.012 0.000 1.989 364 L HA -0.243 4.124 4.340 0.045 0.000 0.211 364 L C 2.903 179.758 176.870 -0.026 0.000 1.071 364 L CA 1.456 56.287 54.840 -0.014 0.000 0.749 364 L CB -0.631 41.354 42.059 -0.125 0.000 0.890 364 L HN 0.273 nan 8.230 nan 0.000 0.431 365 A N -0.171 122.613 122.820 -0.060 0.000 1.902 365 A HA -0.269 4.078 4.320 0.045 0.000 0.217 365 A C 2.363 179.895 177.584 -0.087 0.000 1.181 365 A CA 2.018 54.018 52.037 -0.061 0.000 0.623 365 A CB -0.474 18.489 19.000 -0.061 0.000 0.818 365 A HN 0.358 nan 8.150 nan 0.000 0.443 366 K N -1.543 118.765 120.400 -0.153 0.000 2.009 366 K HA -0.185 4.163 4.320 0.045 0.000 0.210 366 K C 1.217 177.598 176.600 -0.365 0.000 1.049 366 K CA 1.875 57.974 56.287 -0.312 0.000 0.929 366 K CB -0.311 31.886 32.500 -0.505 0.000 0.714 366 K HN 0.520 nan 8.250 nan 0.000 0.440 367 Y N 1.432 121.715 120.300 -0.029 0.000 2.461 367 Y HA 0.137 4.714 4.550 0.046 0.000 0.277 367 Y C 0.634 176.517 175.900 -0.029 0.000 1.182 367 Y CA -0.188 57.893 58.100 -0.031 0.000 1.276 367 Y CB -0.087 38.350 38.460 -0.038 0.000 1.087 367 Y HN 0.143 nan 8.280 nan 0.000 0.519 368 Q N 1.571 121.410 119.800 0.064 0.000 2.304 368 Q HA 0.087 4.454 4.340 0.045 0.000 0.301 368 Q C -0.924 175.094 176.000 0.031 0.000 1.063 368 Q CA 0.639 56.469 55.803 0.045 0.000 0.947 368 Q CB 0.798 29.547 28.738 0.019 0.000 1.201 368 Q HN 0.113 nan 8.270 nan 0.000 0.389 369 V N 7.063 126.988 119.914 0.020 0.000 2.789 369 V HA 0.221 4.368 4.120 0.045 0.000 0.311 369 V C -1.461 174.623 176.094 -0.017 0.000 1.073 369 V CA -1.158 61.138 62.300 -0.008 0.000 0.921 369 V CB 1.805 33.608 31.823 -0.033 0.000 1.009 369 V HN 0.746 nan 8.190 nan 0.000 0.426 370 P HA -0.113 nan 4.420 nan 0.000 0.216 370 P C -0.192 177.085 177.300 -0.039 0.000 1.150 370 P CA 1.611 64.707 63.100 -0.007 0.000 0.837 370 P CB 0.307 32.008 31.700 0.003 0.000 0.786 371 D N -2.537 117.817 120.400 -0.076 0.000 2.946 371 D HA 0.174 4.841 4.640 0.045 0.000 0.337 371 D C 0.007 176.199 176.300 -0.179 0.000 1.332 371 D CA -0.772 53.149 54.000 -0.131 0.000 0.935 371 D CB -0.095 40.647 40.800 -0.097 0.000 1.440 371 D HN -0.150 nan 8.370 nan 0.000 0.540 372 L N 0.631 121.713 121.223 -0.235 0.000 2.848 372 L HA 0.311 4.678 4.340 0.045 0.000 0.240 372 L C 0.403 177.078 176.870 -0.324 0.000 1.232 372 L CA -0.431 54.214 54.840 -0.326 0.000 1.031 372 L CB -0.346 41.439 42.059 -0.456 0.000 1.338 372 L HN 0.438 nan 8.230 nan 0.000 0.509 373 S N -1.299 114.285 115.700 -0.193 0.000 2.573 373 S HA 0.112 4.609 4.470 0.045 0.000 0.277 373 S C -0.387 174.115 174.600 -0.165 0.000 1.346 373 S CA -0.571 57.567 58.200 -0.104 0.000 1.034 373 S CB 0.558 63.749 63.200 -0.016 0.000 0.879 373 S HN 0.184 nan 8.310 nan 0.000 0.528 374 W N 0.801 122.085 121.300 -0.027 0.000 2.141 374 W HA 0.472 5.150 4.660 0.031 0.000 0.354 374 W C 0.819 177.304 176.519 -0.056 0.000 1.297 374 W CA -0.303 57.015 57.345 -0.045 0.000 1.380 374 W CB 0.516 29.959 29.460 -0.029 0.000 1.168 374 W HN 0.618 nan 8.180 nan 0.000 0.639 375 D N -0.345 120.194 120.400 0.232 0.000 2.525 375 D HA 0.149 4.816 4.640 0.045 0.000 0.249 375 D C -1.008 175.347 176.300 0.092 0.000 1.072 375 D CA -0.788 53.266 54.000 0.090 0.000 1.067 375 D CB 1.043 41.840 40.800 -0.006 0.000 1.282 375 D HN 0.312 nan 8.370 nan 0.000 0.587 376 N N 0.087 118.805 118.700 0.030 0.000 2.416 376 N HA 0.214 4.981 4.740 0.045 0.000 0.271 376 N C -0.629 174.880 175.510 -0.003 0.000 1.245 376 N CA 0.055 53.111 53.050 0.010 0.000 0.940 376 N CB 0.895 39.380 38.487 -0.002 0.000 1.175 376 N HN 0.002 nan 8.380 nan 0.000 0.483 377 V N 2.029 121.941 119.914 -0.004 0.000 2.971 377 V HA 0.479 4.626 4.120 0.045 0.000 0.309 377 V C -0.088 175.988 176.094 -0.030 0.000 1.130 377 V CA -0.538 61.756 62.300 -0.009 0.000 0.964 377 V CB 2.324 34.163 31.823 0.027 0.000 1.029 377 V HN 0.700 nan 8.190 nan 0.000 0.427 378 T N 2.046 116.602 114.554 0.003 0.000 2.927 378 T HA 0.481 4.859 4.350 0.045 0.000 0.281 378 T C 1.042 175.731 174.700 -0.018 0.000 0.998 378 T CA 0.067 62.164 62.100 -0.006 0.000 1.019 378 T CB 1.574 70.472 68.868 0.049 0.000 1.061 378 T HN 0.494 nan 8.240 nan 0.000 0.518 379 V N 1.114 120.985 119.914 -0.072 0.000 2.287 379 V HA -0.183 3.964 4.120 0.045 0.000 0.248 379 V C 2.533 178.610 176.094 -0.028 0.000 1.053 379 V CA 2.184 64.424 62.300 -0.100 0.000 1.027 379 V CB -1.278 30.440 31.823 -0.176 0.000 0.646 379 V HN 1.015 nan 8.190 nan 0.000 0.447 380 H N -0.446 118.634 119.070 0.015 0.000 2.319 380 H HA -0.208 4.376 4.556 0.047 0.000 0.299 380 H C 2.543 177.885 175.328 0.024 0.000 1.092 380 H CA 1.897 57.959 56.048 0.023 0.000 1.302 380 H CB 0.044 29.826 29.762 0.033 0.000 1.373 380 H HN 0.501 nan 8.280 nan 0.000 0.497 381 Q N 0.163 120.070 119.800 0.179 0.000 2.124 381 Q HA -0.134 4.233 4.340 0.045 0.000 0.202 381 Q C 2.341 178.440 176.000 0.166 0.000 0.977 381 Q CA 1.036 56.934 55.803 0.159 0.000 0.850 381 Q CB 0.042 28.885 28.738 0.175 0.000 0.901 381 Q HN 0.517 nan 8.270 nan 0.000 0.429 382 L N 0.323 121.630 121.223 0.140 0.000 2.093 382 L HA -0.201 4.166 4.340 0.045 0.000 0.208 382 L C 2.348 179.217 176.870 -0.001 0.000 1.085 382 L CA 1.162 56.067 54.840 0.108 0.000 0.755 382 L CB -0.293 41.797 42.059 0.052 0.000 0.904 382 L HN 0.301 nan 8.230 nan 0.000 0.435 383 Q N -0.358 119.466 119.800 0.041 0.000 2.123 383 Q HA -0.151 4.216 4.340 0.045 0.000 0.199 383 Q C 1.221 177.201 176.000 -0.032 0.000 0.966 383 Q CA 1.218 57.060 55.803 0.065 0.000 0.845 383 Q CB 0.073 28.882 28.738 0.119 0.000 0.907 383 Q HN 0.472 nan 8.270 nan 0.000 0.439 384 D N -0.292 120.067 120.400 -0.070 0.000 2.350 384 D HA 0.018 4.686 4.640 0.045 0.000 0.213 384 D C -0.057 176.037 176.300 -0.344 0.000 1.031 384 D CA 0.147 54.053 54.000 -0.157 0.000 0.861 384 D CB 0.454 41.213 40.800 -0.069 0.000 0.926 384 D HN 0.012 nan 8.370 nan 0.000 0.520 385 R N 0.418 120.603 120.500 -0.525 0.000 3.531 385 R HA -0.115 4.252 4.340 0.045 0.000 0.280 385 R C 0.103 175.922 176.300 -0.801 0.000 1.130 385 R CA 0.683 56.097 56.100 -1.144 0.000 0.757 385 R CB -3.405 26.148 30.300 -1.245 0.000 1.218 385 R HN 0.408 nan 8.270 nan 0.000 0.454 386 T N -3.261 111.159 114.554 -0.223 0.000 2.949 386 T HA 0.939 5.316 4.350 0.045 0.000 0.287 386 T C 0.269 175.072 174.700 0.171 0.000 1.034 386 T CA -0.176 61.898 62.100 -0.044 0.000 1.018 386 T CB 2.920 71.765 68.868 -0.038 0.000 1.135 386 T HN 0.482 nan 8.240 nan 0.000 0.532 387 A N 0.000 122.869 122.820 0.081 0.000 2.254 387 A HA 0.000 4.347 4.320 0.045 0.000 0.244 387 A CA 0.000 52.067 52.037 0.050 0.000 0.836 387 A CB 0.000 19.009 19.000 0.014 0.000 0.831 387 A HN 0.000 nan 8.150 nan 0.000 0.486