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 2zki_1_F DATA FIRST_RESID 3 DATA SEQUENCE CKPNILVLFY GYGSIVELAK EIGKGAEEAG AEVKIRRVRE TLPPEFQSRI DATA SEQUENCE PFDKVKDIPE VTLDDMRWAD GFAIGSPTRY GNMAGGLKTF LDTTAILWKD DATA SEQUENCE NVLYGKPVTF FTEASTVHGG HETTILTMST YAYHFGMIIV PIGYGIPELF DATA SEQUENCE QTTTGGGPYG ATHLGSKEEL DEMERKIARF QGKRITEVAK AIKCC 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.967 174.990 -0.038 0.000 1.270 3 C CA 0.000 59.001 59.018 -0.028 0.000 1.963 3 C CB 0.000 27.723 27.740 -0.029 0.000 2.134 4 K N 5.646 126.018 120.400 -0.048 0.000 2.371 4 K HA 0.840 5.101 4.320 -0.099 0.000 0.251 4 K C -2.992 173.548 176.600 -0.101 0.000 0.934 4 K CA -1.245 55.005 56.287 -0.061 0.000 0.798 4 K CB 2.310 34.784 32.500 -0.043 0.000 1.204 4 K HN 0.472 nan 8.250 nan 0.000 0.427 5 P HA 0.157 nan 4.420 nan 0.000 0.279 5 P C -1.080 176.058 177.300 -0.271 0.000 1.252 5 P CA -0.647 62.337 63.100 -0.194 0.000 0.811 5 P CB 0.513 32.110 31.700 -0.171 0.000 1.035 6 N N 1.614 120.031 118.700 -0.471 0.000 2.422 6 N HA 0.281 4.962 4.740 -0.099 0.000 0.266 6 N C -0.427 174.682 175.510 -0.668 0.000 1.007 6 N CA -0.215 52.350 53.050 -0.809 0.000 0.941 6 N CB 0.365 37.834 38.487 -1.697 0.000 1.115 6 N HN 0.279 nan 8.380 nan 0.000 0.492 7 I N 2.983 123.351 120.570 -0.337 0.000 2.355 7 I HA 0.261 4.372 4.170 -0.099 0.000 0.288 7 I C -0.123 176.033 176.117 0.066 0.000 0.999 7 I CA -0.804 60.392 61.300 -0.173 0.000 1.163 7 I CB 1.197 39.142 38.000 -0.091 0.000 1.316 7 I HN 0.241 nan 8.210 nan 0.000 0.454 8 L N 8.408 129.633 121.223 0.004 0.000 2.265 8 L HA 0.429 4.710 4.340 -0.099 0.000 0.289 8 L C -0.434 176.534 176.870 0.165 0.000 1.033 8 L CA -0.236 54.719 54.840 0.193 0.000 0.814 8 L CB 1.361 43.540 42.059 0.199 0.000 1.203 8 L HN 0.295 nan 8.230 nan 0.000 0.423 9 V N 6.710 126.732 119.914 0.179 0.000 2.304 9 V HA 0.323 4.384 4.120 -0.099 0.000 0.269 9 V C -0.169 176.108 176.094 0.305 0.000 1.036 9 V CA -0.483 61.950 62.300 0.222 0.000 0.840 9 V CB 0.957 32.863 31.823 0.137 0.000 1.036 9 V HN 0.607 nan 8.190 nan 0.000 0.466 10 L N 7.610 129.032 121.223 0.332 0.000 2.317 10 L HA 0.887 5.168 4.340 -0.099 0.000 0.281 10 L C -0.757 176.298 176.870 0.308 0.000 1.024 10 L CA -0.148 54.829 54.840 0.229 0.000 0.810 10 L CB 1.302 43.456 42.059 0.158 0.000 1.240 10 L HN 0.579 nan 8.230 nan 0.000 0.427 11 F N 3.532 123.487 119.950 0.009 0.000 2.654 11 F HA 0.517 4.984 4.527 -0.101 0.000 0.308 11 F C -1.900 173.860 175.800 -0.066 0.000 1.108 11 F CA -1.247 56.729 58.000 -0.040 0.000 0.957 11 F CB 0.761 39.783 39.000 0.036 0.000 1.309 11 F HN 0.557 nan 8.300 nan 0.000 0.446 12 Y N 1.750 121.975 120.300 -0.125 0.000 2.419 12 Y HA 0.819 5.308 4.550 -0.102 0.000 0.328 12 Y C 0.116 175.986 175.900 -0.051 0.000 1.162 12 Y CA 0.183 58.148 58.100 -0.225 0.000 1.174 12 Y CB 1.727 40.089 38.460 -0.163 0.000 1.228 12 Y HN 1.399 nan 8.280 nan 0.000 0.473 13 G N 2.732 110.829 108.800 -1.171 0.000 2.355 13 G HA2 -0.104 3.797 3.960 -0.099 0.000 0.619 13 G HA3 -0.104 3.797 3.960 -0.099 0.000 0.619 13 G C -1.509 172.883 174.900 -0.847 0.000 1.337 13 G CA -0.322 44.277 45.100 -0.835 0.000 0.993 13 G HN 0.647 nan 8.290 nan 0.000 0.599 14 Y N -0.275 119.926 120.300 -0.165 0.000 2.590 14 Y HA 0.466 4.957 4.550 -0.099 0.000 0.263 14 Y C 1.799 177.646 175.900 -0.089 0.000 1.069 14 Y CA 0.476 58.504 58.100 -0.120 0.000 1.242 14 Y CB 0.739 39.073 38.460 -0.210 0.000 1.357 14 Y HN 0.919 nan 8.280 nan 0.000 0.556 15 G N -0.269 108.546 108.800 0.025 0.000 3.365 15 G HA2 0.112 4.013 3.960 -0.099 0.000 0.185 15 G HA3 0.112 4.013 3.960 -0.099 0.000 0.185 15 G C 1.142 175.986 174.900 -0.095 0.000 1.565 15 G CA 0.296 45.382 45.100 -0.025 0.000 0.984 15 G HN 0.038 nan 8.290 nan 0.000 0.604 16 S N -0.049 115.565 115.700 -0.144 0.000 2.419 16 S HA -0.146 4.265 4.470 -0.099 0.000 0.235 16 S C 2.227 176.729 174.600 -0.163 0.000 1.019 16 S CA 0.961 59.010 58.200 -0.252 0.000 0.982 16 S CB -0.235 62.668 63.200 -0.495 0.000 0.789 16 S HN 0.365 nan 8.310 nan 0.000 0.490 17 I N 1.688 122.198 120.570 -0.101 0.000 2.361 17 I HA -0.136 3.974 4.170 -0.099 0.000 0.251 17 I C 1.905 177.841 176.117 -0.300 0.000 1.133 17 I CA 0.926 62.183 61.300 -0.072 0.000 1.413 17 I CB -0.172 37.822 38.000 -0.010 0.000 1.073 17 I HN 0.078 nan 8.210 nan 0.000 0.424 18 V N 0.066 119.753 119.914 -0.379 0.000 2.307 18 V HA -0.278 3.783 4.120 -0.099 0.000 0.245 18 V C 2.434 178.298 176.094 -0.382 0.000 1.045 18 V CA 2.172 64.137 62.300 -0.558 0.000 1.024 18 V CB -0.850 30.824 31.823 -0.248 0.000 0.651 18 V HN 0.487 nan 8.190 nan 0.000 0.449 19 E N -0.022 120.035 120.200 -0.238 0.000 2.072 19 E HA -0.185 4.106 4.350 -0.099 0.000 0.191 19 E C 2.269 178.757 176.600 -0.187 0.000 0.985 19 E CA 1.067 57.359 56.400 -0.179 0.000 0.801 19 E CB -0.097 29.518 29.700 -0.140 0.000 0.750 19 E HN 0.534 nan 8.360 nan 0.000 0.452 20 L N 0.281 121.395 121.223 -0.181 0.000 2.042 20 L HA -0.202 4.079 4.340 -0.099 0.000 0.210 20 L C 2.563 179.206 176.870 -0.379 0.000 1.076 20 L CA 1.199 55.924 54.840 -0.193 0.000 0.749 20 L CB -0.360 41.673 42.059 -0.043 0.000 0.893 20 L HN 0.208 nan 8.230 nan 0.000 0.432 21 A N -0.402 122.184 122.820 -0.390 0.000 1.969 21 A HA -0.193 4.068 4.320 -0.099 0.000 0.218 21 A C 2.296 179.704 177.584 -0.293 0.000 1.169 21 A CA 1.449 53.229 52.037 -0.428 0.000 0.635 21 A CB -0.252 18.436 19.000 -0.519 0.000 0.810 21 A HN 0.314 nan 8.150 nan 0.000 0.445 22 K N -0.455 119.796 120.400 -0.248 0.000 2.062 22 K HA -0.081 4.180 4.320 -0.099 0.000 0.205 22 K C 1.882 178.401 176.600 -0.136 0.000 1.051 22 K CA 1.204 57.400 56.287 -0.153 0.000 0.941 22 K CB -0.080 32.346 32.500 -0.124 0.000 0.719 22 K HN 0.378 nan 8.250 nan 0.000 0.440 23 E N 0.889 120.996 120.200 -0.155 0.000 2.106 23 E HA -0.140 4.150 4.350 -0.099 0.000 0.192 23 E C 2.044 178.559 176.600 -0.142 0.000 0.984 23 E CA 0.925 57.251 56.400 -0.124 0.000 0.806 23 E CB -0.109 29.526 29.700 -0.108 0.000 0.750 23 E HN 0.342 nan 8.360 nan 0.000 0.458 24 I N 0.738 121.172 120.570 -0.226 0.000 2.226 24 I HA -0.179 3.931 4.170 -0.099 0.000 0.245 24 I C 2.489 178.516 176.117 -0.151 0.000 1.100 24 I CA 1.297 62.455 61.300 -0.237 0.000 1.374 24 I CB -0.444 37.305 38.000 -0.418 0.000 1.057 24 I HN 0.105 nan 8.210 nan 0.000 0.413 25 G N 0.491 109.214 108.800 -0.127 0.000 2.418 25 G HA2 -0.275 3.625 3.960 -0.099 0.000 0.217 25 G HA3 -0.275 3.625 3.960 -0.099 0.000 0.217 25 G C 1.704 176.574 174.900 -0.051 0.000 1.158 25 G CA 0.742 45.802 45.100 -0.066 0.000 0.771 25 G HN 0.288 nan 8.290 nan 0.000 0.545 26 K N 0.166 120.531 120.400 -0.059 0.000 2.057 26 K HA 0.011 4.271 4.320 -0.099 0.000 0.206 26 K C 2.625 179.203 176.600 -0.037 0.000 1.050 26 K CA 1.284 57.546 56.287 -0.041 0.000 0.935 26 K CB -0.533 31.942 32.500 -0.042 0.000 0.715 26 K HN 0.215 nan 8.250 nan 0.000 0.439 27 G N 0.052 108.823 108.800 -0.048 0.000 2.422 27 G HA2 -0.213 3.688 3.960 -0.099 0.000 0.218 27 G HA3 -0.213 3.688 3.960 -0.099 0.000 0.218 27 G C 1.479 176.350 174.900 -0.049 0.000 1.140 27 G CA 0.794 45.871 45.100 -0.039 0.000 0.775 27 G HN 0.419 nan 8.290 nan 0.000 0.545 28 A N 0.633 123.417 122.820 -0.061 0.000 1.968 28 A HA 0.124 4.385 4.320 -0.099 0.000 0.217 28 A C 2.101 179.661 177.584 -0.040 0.000 1.169 28 A CA 1.608 53.608 52.037 -0.061 0.000 0.638 28 A CB -0.203 18.758 19.000 -0.065 0.000 0.812 28 A HN 0.424 nan 8.150 nan 0.000 0.446 29 E N -0.190 119.994 120.200 -0.027 0.000 2.072 29 E HA -0.150 4.141 4.350 -0.099 0.000 0.191 29 E C 1.834 178.426 176.600 -0.014 0.000 0.985 29 E CA 1.010 57.401 56.400 -0.014 0.000 0.801 29 E CB -0.062 29.633 29.700 -0.009 0.000 0.750 29 E HN 0.485 nan 8.360 nan 0.000 0.452 30 E N 0.391 120.583 120.200 -0.015 0.000 2.153 30 E HA -0.154 4.136 4.350 -0.099 0.000 0.194 30 E C 1.894 178.488 176.600 -0.010 0.000 0.988 30 E CA 0.981 57.377 56.400 -0.008 0.000 0.811 30 E CB -0.138 29.561 29.700 -0.002 0.000 0.746 30 E HN 0.230 nan 8.360 nan 0.000 0.466 31 A N 0.175 122.983 122.820 -0.020 0.000 2.167 31 A HA 0.225 4.486 4.320 -0.099 0.000 0.214 31 A C 1.348 178.915 177.584 -0.027 0.000 1.151 31 A CA 1.082 53.103 52.037 -0.026 0.000 0.735 31 A CB -0.091 18.881 19.000 -0.048 0.000 0.802 31 A HN 0.247 nan 8.150 nan 0.000 0.467 32 G N -1.782 107.003 108.800 -0.024 0.000 2.842 32 G HA2 0.387 4.287 3.960 -0.099 0.000 0.242 32 G HA3 0.387 4.287 3.960 -0.099 0.000 0.242 32 G C -0.196 174.686 174.900 -0.029 0.000 1.135 32 G CA 0.032 45.120 45.100 -0.021 0.000 1.048 32 G HN 1.613 nan 8.290 nan 0.000 0.530 33 A N -0.297 122.507 122.820 -0.026 0.000 2.515 33 A HA 0.887 5.148 4.320 -0.099 0.000 0.296 33 A C -0.300 177.286 177.584 0.004 0.000 1.094 33 A CA -0.600 51.417 52.037 -0.033 0.000 0.718 33 A CB 1.629 20.594 19.000 -0.058 0.000 1.307 33 A HN 0.724 nan 8.150 nan 0.000 0.408 34 E N 0.646 120.858 120.200 0.020 0.000 2.105 34 E HA 0.482 4.773 4.350 -0.099 0.000 0.285 34 E C -1.096 175.639 176.600 0.224 0.000 1.055 34 E CA 0.160 56.634 56.400 0.123 0.000 0.843 34 E CB 0.710 30.518 29.700 0.180 0.000 1.067 34 E HN 0.377 nan 8.360 nan 0.000 0.398 35 V N 5.563 125.589 119.914 0.187 0.000 2.417 35 V HA 0.401 4.462 4.120 -0.099 0.000 0.291 35 V C -0.029 176.160 176.094 0.158 0.000 1.024 35 V CA -0.816 61.599 62.300 0.191 0.000 0.861 35 V CB 1.595 33.462 31.823 0.075 0.000 0.985 35 V HN 0.542 nan 8.190 nan 0.000 0.436 36 K N 4.972 125.478 120.400 0.176 0.000 2.244 36 K HA 0.658 4.919 4.320 -0.099 0.000 0.260 36 K C -1.118 175.503 176.600 0.033 0.000 0.951 36 K CA -0.545 55.716 56.287 -0.044 0.000 0.826 36 K CB 2.329 34.589 32.500 -0.401 0.000 1.108 36 K HN 0.545 nan 8.250 nan 0.000 0.433 37 I N 4.180 124.764 120.570 0.023 0.000 2.312 37 I HA 0.321 4.431 4.170 -0.099 0.000 0.290 37 I C 0.204 176.360 176.117 0.064 0.000 1.008 37 I CA -0.675 60.679 61.300 0.091 0.000 1.226 37 I CB 0.721 38.788 38.000 0.112 0.000 1.371 37 I HN 0.344 nan 8.210 nan 0.000 0.468 38 R N 5.507 126.041 120.500 0.058 0.000 2.939 38 R HA 0.663 4.944 4.340 -0.099 0.000 0.254 38 R C -0.635 175.503 176.300 -0.271 0.000 1.123 38 R CA -0.949 55.100 56.100 -0.085 0.000 1.020 38 R CB 2.217 32.448 30.300 -0.114 0.000 1.206 38 R HN 0.609 nan 8.270 nan 0.000 0.491 39 R N 0.065 120.309 120.500 -0.427 0.000 2.698 39 R HA 0.380 4.661 4.340 -0.099 0.000 0.275 39 R C -0.853 175.145 176.300 -0.503 0.000 1.001 39 R CA -0.608 55.066 56.100 -0.710 0.000 0.896 39 R CB 1.701 31.569 30.300 -0.720 0.000 1.218 39 R HN 0.418 nan 8.270 nan 0.000 0.462 40 V N 0.775 120.409 119.914 -0.467 0.000 2.785 40 V HA 0.513 4.573 4.120 -0.099 0.000 0.300 40 V C 0.474 176.496 176.094 -0.120 0.000 1.062 40 V CA -0.941 61.176 62.300 -0.305 0.000 1.029 40 V CB 1.108 32.827 31.823 -0.174 0.000 1.024 40 V HN 0.858 nan 8.190 nan 0.000 0.477 41 R N 1.560 122.033 120.500 -0.046 0.000 2.570 41 R HA 0.117 4.398 4.340 -0.099 0.000 0.277 41 R C 0.174 176.569 176.300 0.157 0.000 1.039 41 R CA -0.172 55.961 56.100 0.056 0.000 1.065 41 R CB 0.411 30.745 30.300 0.056 0.000 0.964 41 R HN 0.972 nan 8.270 nan 0.000 0.428 42 E N 1.728 122.078 120.200 0.249 0.000 2.384 42 E HA -0.033 4.257 4.350 -0.099 0.000 0.266 42 E C -0.127 176.612 176.600 0.232 0.000 1.012 42 E CA 0.659 57.274 56.400 0.359 0.000 0.901 42 E CB 1.311 31.312 29.700 0.501 0.000 0.967 42 E HN 0.579 nan 8.360 nan 0.000 0.435 43 T N 3.787 118.454 114.554 0.190 0.000 3.004 43 T HA 0.260 4.550 4.350 -0.099 0.000 0.266 43 T C 0.367 175.121 174.700 0.090 0.000 0.986 43 T CA -0.355 61.806 62.100 0.102 0.000 0.902 43 T CB -0.018 68.872 68.868 0.037 0.000 1.118 43 T HN 0.387 nan 8.240 nan 0.000 0.522 44 L N 3.995 125.293 121.223 0.125 0.000 2.483 44 L HA 0.263 4.543 4.340 -0.099 0.000 0.276 44 L C -1.770 175.194 176.870 0.158 0.000 1.213 44 L CA -1.600 53.310 54.840 0.117 0.000 0.843 44 L CB 0.290 42.442 42.059 0.155 0.000 1.107 44 L HN 0.150 nan 8.230 nan 0.000 0.487 45 P HA 0.055 nan 4.420 nan 0.000 0.269 45 P C -2.186 175.238 177.300 0.207 0.000 1.215 45 P CA -1.360 61.854 63.100 0.190 0.000 0.780 45 P CB -0.003 31.838 31.700 0.235 0.000 0.898 46 P HA -0.213 nan 4.420 nan 0.000 0.217 46 P C 1.311 178.654 177.300 0.071 0.000 1.148 46 P CA 1.697 64.857 63.100 0.100 0.000 0.828 46 P CB -0.127 31.608 31.700 0.058 0.000 0.783 47 E N -0.315 119.909 120.200 0.039 0.000 2.274 47 E HA -0.135 4.156 4.350 -0.099 0.000 0.194 47 E C 1.143 177.596 176.600 -0.246 0.000 0.996 47 E CA 0.921 57.245 56.400 -0.127 0.000 0.840 47 E CB -0.972 28.592 29.700 -0.227 0.000 0.772 47 E HN 0.301 nan 8.360 nan 0.000 0.491 48 F N 1.140 121.113 119.950 0.039 0.000 2.641 48 F HA 0.251 4.720 4.527 -0.096 0.000 0.302 48 F C 1.632 177.452 175.800 0.033 0.000 1.098 48 F CA -0.061 57.961 58.000 0.036 0.000 1.318 48 F CB 0.494 39.519 39.000 0.043 0.000 1.035 48 F HN -0.099 nan 8.300 nan 0.000 0.551 49 Q N -1.051 118.845 119.800 0.160 0.000 2.220 49 Q HA 0.080 4.360 4.340 -0.099 0.000 0.205 49 Q C 1.801 177.844 176.000 0.072 0.000 0.865 49 Q CA 0.009 55.891 55.803 0.131 0.000 0.960 49 Q CB 0.377 29.253 28.738 0.230 0.000 1.097 49 Q HN 0.215 nan 8.270 nan 0.000 0.493 50 S N 0.862 116.582 115.700 0.033 0.000 2.368 50 S HA -0.063 4.348 4.470 -0.099 0.000 0.224 50 S C 1.698 176.289 174.600 -0.015 0.000 1.029 50 S CA 0.938 59.141 58.200 0.006 0.000 0.988 50 S CB 0.070 63.257 63.200 -0.022 0.000 0.838 50 S HN 0.375 nan 8.310 nan 0.000 0.462 51 R N 0.272 120.752 120.500 -0.033 0.000 2.246 51 R HA 0.255 4.536 4.340 -0.099 0.000 0.199 51 R C 0.200 176.410 176.300 -0.150 0.000 0.984 51 R CA 0.097 56.160 56.100 -0.061 0.000 1.015 51 R CB -0.156 30.125 30.300 -0.031 0.000 0.930 51 R HN 0.366 nan 8.270 nan 0.000 0.475 52 I N 4.629 125.048 120.570 -0.251 0.000 2.662 52 I HA -0.014 4.096 4.170 -0.099 0.000 0.285 52 I C -1.930 173.798 176.117 -0.648 0.000 1.161 52 I CA -1.316 59.623 61.300 -0.603 0.000 1.415 52 I CB 0.417 37.863 38.000 -0.923 0.000 1.385 52 I HN -0.211 nan 8.210 nan 0.000 0.552 53 P HA 0.213 nan 4.420 nan 0.000 0.258 53 P C 0.075 177.166 177.300 -0.348 0.000 1.647 53 P CA -0.309 62.597 63.100 -0.323 0.000 1.099 53 P CB 0.226 31.833 31.700 -0.156 0.000 1.604 54 F N 0.882 120.735 119.950 -0.160 0.000 2.365 54 F HA -0.094 4.375 4.527 -0.097 0.000 0.300 54 F C 1.411 177.233 175.800 0.037 0.000 1.090 54 F CA 1.319 59.295 58.000 -0.041 0.000 1.408 54 F CB -0.640 38.337 39.000 -0.037 0.000 1.060 54 F HN 0.194 nan 8.300 nan 0.000 0.534 55 D N -0.253 120.249 120.400 0.170 0.000 2.371 55 D HA -0.078 4.502 4.640 -0.099 0.000 0.221 55 D C 1.741 178.095 176.300 0.090 0.000 0.986 55 D CA 0.705 54.773 54.000 0.113 0.000 0.899 55 D CB -0.192 40.652 40.800 0.074 0.000 0.902 55 D HN 0.213 nan 8.370 nan 0.000 0.530 56 K N -0.177 120.281 120.400 0.097 0.000 2.418 56 K HA 0.081 4.342 4.320 -0.099 0.000 0.195 56 K C 0.296 176.962 176.600 0.111 0.000 1.035 56 K CA 0.455 56.793 56.287 0.086 0.000 1.003 56 K CB 0.856 33.403 32.500 0.077 0.000 0.793 56 K HN 0.041 nan 8.250 nan 0.000 0.494 57 V N 0.775 120.782 119.914 0.155 0.000 2.909 57 V HA 0.128 4.189 4.120 -0.099 0.000 0.362 57 V C 0.775 176.941 176.094 0.120 0.000 1.356 57 V CA -0.244 62.146 62.300 0.150 0.000 1.195 57 V CB 0.419 32.341 31.823 0.165 0.000 1.256 57 V HN 0.095 nan 8.190 nan 0.000 0.567 58 K N 0.239 120.697 120.400 0.098 0.000 2.167 58 K HA -0.047 4.213 4.320 -0.099 0.000 0.203 58 K C 1.248 177.873 176.600 0.042 0.000 1.052 58 K CA 1.239 57.567 56.287 0.068 0.000 0.956 58 K CB 0.120 32.653 32.500 0.056 0.000 0.735 58 K HN 0.395 nan 8.250 nan 0.000 0.451 59 D N 0.525 120.950 120.400 0.042 0.000 2.317 59 D HA -0.032 4.549 4.640 -0.099 0.000 0.211 59 D C 0.381 176.695 176.300 0.025 0.000 0.966 59 D CA 0.662 54.677 54.000 0.026 0.000 0.876 59 D CB 0.255 41.069 40.800 0.024 0.000 0.927 59 D HN 0.066 nan 8.370 nan 0.000 0.519 60 I N 2.988 123.583 120.570 0.042 0.000 2.301 60 I HA 0.225 4.335 4.170 -0.099 0.000 0.292 60 I C -2.217 173.889 176.117 -0.017 0.000 1.046 60 I CA -2.418 58.903 61.300 0.035 0.000 1.282 60 I CB 0.412 38.477 38.000 0.109 0.000 1.409 60 I HN -0.343 nan 8.210 nan 0.000 0.484 61 P HA 0.171 nan 4.420 nan 0.000 0.272 61 P C -0.051 177.187 177.300 -0.104 0.000 1.230 61 P CA -0.351 62.711 63.100 -0.062 0.000 0.788 61 P CB 0.815 32.474 31.700 -0.068 0.000 0.949 62 E N -0.072 120.067 120.200 -0.103 0.000 2.383 62 E HA 0.164 4.455 4.350 -0.099 0.000 0.264 62 E C -0.269 176.232 176.600 -0.165 0.000 1.050 62 E CA -0.628 55.684 56.400 -0.145 0.000 0.896 62 E CB 0.866 30.505 29.700 -0.102 0.000 0.982 62 E HN 0.139 nan 8.360 nan 0.000 0.424 63 V N 2.686 122.443 119.914 -0.261 0.000 2.686 63 V HA 0.124 4.185 4.120 -0.099 0.000 0.295 63 V C 0.087 176.088 176.094 -0.156 0.000 1.055 63 V CA 0.537 62.670 62.300 -0.277 0.000 1.050 63 V CB 1.537 33.030 31.823 -0.550 0.000 0.984 63 V HN 0.717 nan 8.190 nan 0.000 0.482 64 T N 5.137 119.682 114.554 -0.015 0.000 2.942 64 T HA 0.427 4.717 4.350 -0.099 0.000 0.289 64 T C 0.853 175.692 174.700 0.232 0.000 1.044 64 T CA -0.657 61.505 62.100 0.104 0.000 1.023 64 T CB 1.370 70.272 68.868 0.058 0.000 1.123 64 T HN 0.555 nan 8.240 nan 0.000 0.512 65 L N 1.583 122.962 121.223 0.260 0.000 2.362 65 L HA 0.034 4.314 4.340 -0.099 0.000 0.219 65 L C 1.733 178.739 176.870 0.227 0.000 1.134 65 L CA 0.805 55.805 54.840 0.267 0.000 0.807 65 L CB -0.223 41.954 42.059 0.197 0.000 0.927 65 L HN 0.630 nan 8.230 nan 0.000 0.447 66 D N -0.150 120.356 120.400 0.178 0.000 2.224 66 D HA -0.139 4.442 4.640 -0.099 0.000 0.205 66 D C 1.708 178.136 176.300 0.213 0.000 0.965 66 D CA 0.830 54.929 54.000 0.166 0.000 0.852 66 D CB -0.009 40.854 40.800 0.105 0.000 0.947 66 D HN 0.249 nan 8.370 nan 0.000 0.494 67 D N -0.191 120.329 120.400 0.199 0.000 2.178 67 D HA -0.084 4.496 4.640 -0.099 0.000 0.202 67 D C 2.055 178.613 176.300 0.430 0.000 0.974 67 D CA 0.533 54.678 54.000 0.241 0.000 0.841 67 D CB -0.030 40.838 40.800 0.113 0.000 0.953 67 D HN 0.187 nan 8.370 nan 0.000 0.478 68 M N 0.312 120.170 119.600 0.429 0.000 2.175 68 M HA -0.042 4.378 4.480 -0.099 0.000 0.264 68 M C 2.084 178.663 176.300 0.465 0.000 1.063 68 M CA 1.087 56.718 55.300 0.551 0.000 1.119 68 M CB -0.733 32.143 32.600 0.459 0.000 1.377 68 M HN 0.015 nan 8.290 nan 0.000 0.415 69 R N -1.150 119.557 120.500 0.345 0.000 2.092 69 R HA -0.185 4.096 4.340 -0.099 0.000 0.231 69 R C 2.115 178.557 176.300 0.238 0.000 1.119 69 R CA 1.602 57.860 56.100 0.264 0.000 0.970 69 R CB -0.573 29.855 30.300 0.213 0.000 0.864 69 R HN 0.508 nan 8.270 nan 0.000 0.440 70 W N 2.148 123.493 121.300 0.075 0.000 2.358 70 W HA -0.016 4.584 4.660 -0.101 0.000 0.303 70 W C 0.486 176.984 176.519 -0.034 0.000 1.208 70 W CA 0.927 58.285 57.345 0.021 0.000 1.274 70 W CB -0.093 29.375 29.460 0.015 0.000 1.138 70 W HN -0.025 nan 8.180 nan 0.000 0.515 71 A N 1.427 124.153 122.820 -0.157 0.000 2.445 71 A HA 0.073 4.334 4.320 -0.099 0.000 0.242 71 A C 0.829 178.075 177.584 -0.564 0.000 1.075 71 A CA 0.600 52.236 52.037 -0.667 0.000 0.777 71 A CB 0.189 18.729 19.000 -0.766 0.000 1.013 71 A HN 0.404 nan 8.150 nan 0.000 0.493 72 D N 0.922 120.956 120.400 -0.610 0.000 2.379 72 D HA 0.182 4.762 4.640 -0.099 0.000 0.218 72 D C 0.852 176.965 176.300 -0.313 0.000 1.006 72 D CA 1.372 55.158 54.000 -0.357 0.000 0.893 72 D CB 0.488 41.101 40.800 -0.310 0.000 1.019 72 D HN 0.666 nan 8.370 nan 0.000 0.503 73 G N -0.226 108.294 108.800 -0.466 0.000 2.574 73 G HA2 0.556 4.456 3.960 -0.099 0.000 0.299 73 G HA3 0.556 4.456 3.960 -0.099 0.000 0.299 73 G C -1.493 173.096 174.900 -0.519 0.000 1.298 73 G CA -0.554 44.355 45.100 -0.318 0.000 0.952 73 G HN -0.105 nan 8.290 nan 0.000 0.477 74 F N 0.034 119.949 119.950 -0.059 0.000 2.551 74 F HA 0.698 5.165 4.527 -0.100 0.000 0.316 74 F C 0.360 176.121 175.800 -0.064 0.000 1.089 74 F CA -0.828 57.153 58.000 -0.032 0.000 0.915 74 F CB 3.029 42.008 39.000 -0.034 0.000 1.186 74 F HN 0.631 nan 8.300 nan 0.000 0.456 75 A N 4.288 127.224 122.820 0.193 0.000 2.545 75 A HA 0.744 5.005 4.320 -0.099 0.000 0.300 75 A C -0.955 176.846 177.584 0.362 0.000 1.252 75 A CA -0.375 51.783 52.037 0.201 0.000 0.753 75 A CB -0.018 19.066 19.000 0.140 0.000 1.144 75 A HN 0.706 nan 8.150 nan 0.000 0.457 76 I N 2.058 122.733 120.570 0.176 0.000 2.359 76 I HA 0.670 4.780 4.170 -0.099 0.000 0.294 76 I C 0.783 176.805 176.117 -0.159 0.000 0.987 76 I CA -0.289 61.071 61.300 0.099 0.000 1.225 76 I CB 2.110 40.137 38.000 0.045 0.000 1.366 76 I HN 0.645 nan 8.210 nan 0.000 0.466 77 G N 2.886 111.369 108.800 -0.529 0.000 2.690 77 G HA2 0.661 4.562 3.960 -0.099 0.000 0.291 77 G HA3 0.661 4.562 3.960 -0.099 0.000 0.291 77 G C -1.619 172.997 174.900 -0.472 0.000 1.403 77 G CA -0.511 43.866 45.100 -1.205 0.000 0.864 77 G HN 0.575 nan 8.290 nan 0.000 0.480 78 S N 0.389 115.880 115.700 -0.349 0.000 2.578 78 S HA 0.660 5.071 4.470 -0.099 0.000 0.285 78 S C -3.185 171.376 174.600 -0.065 0.000 1.126 78 S CA -0.777 57.376 58.200 -0.078 0.000 0.878 78 S CB 2.335 65.516 63.200 -0.031 0.000 1.091 78 S HN 0.499 nan 8.310 nan 0.000 0.450 79 P HA 0.142 nan 4.420 nan 0.000 0.269 79 P C -0.051 177.208 177.300 -0.069 0.000 1.209 79 P CA 0.081 63.169 63.100 -0.020 0.000 0.776 79 P CB 0.192 31.904 31.700 0.021 0.000 0.876 80 T N 3.048 117.528 114.554 -0.124 0.000 2.928 80 T HA 0.076 4.367 4.350 -0.099 0.000 0.305 80 T C 0.348 174.908 174.700 -0.233 0.000 1.035 80 T CA -0.195 61.806 62.100 -0.165 0.000 1.145 80 T CB -0.462 68.296 68.868 -0.183 0.000 0.963 80 T HN 0.212 nan 8.240 nan 0.000 0.545 81 R N 4.802 125.152 120.500 -0.251 0.000 2.477 81 R HA 0.141 4.421 4.340 -0.099 0.000 0.285 81 R C -0.675 175.447 176.300 -0.297 0.000 1.415 81 R CA -0.444 55.407 56.100 -0.415 0.000 1.446 81 R CB -0.265 29.883 30.300 -0.252 0.000 1.110 81 R HN 0.979 nan 8.270 nan 0.000 0.590 82 Y N 0.088 120.357 120.300 -0.052 0.000 3.234 82 Y HA -0.320 4.167 4.550 -0.104 0.000 0.207 82 Y C 1.318 177.185 175.900 -0.055 0.000 1.316 82 Y CA 0.664 58.736 58.100 -0.048 0.000 1.309 82 Y CB -1.905 36.527 38.460 -0.046 0.000 1.408 82 Y HN 0.868 nan 8.280 nan 0.000 0.544 83 G N -1.056 107.746 108.800 0.005 0.000 2.199 83 G HA2 -0.312 3.589 3.960 -0.099 0.000 0.254 83 G HA3 -0.312 3.589 3.960 -0.099 0.000 0.254 83 G C 0.106 174.974 174.900 -0.053 0.000 0.982 83 G CA 0.241 45.326 45.100 -0.025 0.000 0.632 83 G HN 0.595 nan 8.290 nan 0.000 0.529 84 N N -0.073 118.596 118.700 -0.053 0.000 2.531 84 N HA 0.672 5.353 4.740 -0.099 0.000 0.290 84 N C 0.757 176.204 175.510 -0.106 0.000 1.257 84 N CA -0.481 52.524 53.050 -0.075 0.000 0.863 84 N CB 0.914 39.370 38.487 -0.052 0.000 1.320 84 N HN 0.448 nan 8.380 nan 0.000 0.538 85 M N 0.301 119.831 119.600 -0.117 0.000 2.226 85 M HA 0.432 4.852 4.480 -0.099 0.000 0.324 85 M C 0.079 176.282 176.300 -0.161 0.000 1.112 85 M CA -0.251 54.969 55.300 -0.132 0.000 1.176 85 M CB 0.409 32.931 32.600 -0.131 0.000 1.430 85 M HN 0.363 nan 8.290 nan 0.000 0.462 86 A N 1.885 124.577 122.820 -0.213 0.000 2.425 86 A HA 0.444 4.705 4.320 -0.099 0.000 0.242 86 A C 1.301 178.656 177.584 -0.381 0.000 1.077 86 A CA 0.054 51.880 52.037 -0.350 0.000 0.781 86 A CB -0.318 18.314 19.000 -0.612 0.000 1.020 86 A HN 1.104 nan 8.150 nan 0.000 0.494 87 G N 1.044 109.637 108.800 -0.346 0.000 2.475 87 G HA2 -0.089 3.811 3.960 -0.099 0.000 0.220 87 G HA3 -0.089 3.811 3.960 -0.099 0.000 0.220 87 G C 1.367 176.108 174.900 -0.265 0.000 1.125 87 G CA 1.479 46.431 45.100 -0.248 0.000 0.755 87 G HN 1.167 nan 8.290 nan 0.000 0.565 88 G N 0.802 109.313 108.800 -0.483 0.000 2.433 88 G HA2 -0.146 3.755 3.960 -0.099 0.000 0.216 88 G HA3 -0.146 3.755 3.960 -0.099 0.000 0.216 88 G C 1.730 176.551 174.900 -0.131 0.000 1.186 88 G CA 1.002 45.920 45.100 -0.303 0.000 0.779 88 G HN 0.419 nan 8.290 nan 0.000 0.543 89 L N 0.489 121.599 121.223 -0.188 0.000 2.093 89 L HA 0.130 4.411 4.340 -0.099 0.000 0.208 89 L C 2.594 179.445 176.870 -0.033 0.000 1.085 89 L CA 2.148 56.963 54.840 -0.042 0.000 0.755 89 L CB -0.345 41.680 42.059 -0.057 0.000 0.904 89 L HN 0.188 nan 8.230 nan 0.000 0.435 90 K N -1.056 119.283 120.400 -0.102 0.000 2.097 90 K HA -0.097 4.164 4.320 -0.099 0.000 0.205 90 K C 1.863 178.429 176.600 -0.056 0.000 1.050 90 K CA 1.978 58.209 56.287 -0.092 0.000 0.938 90 K CB -0.502 31.934 32.500 -0.106 0.000 0.718 90 K HN 0.379 nan 8.250 nan 0.000 0.442 91 T N 0.372 114.907 114.554 -0.031 0.000 2.777 91 T HA -0.103 4.188 4.350 -0.099 0.000 0.266 91 T C 1.411 176.141 174.700 0.049 0.000 1.040 91 T CA 1.349 63.452 62.100 0.005 0.000 1.141 91 T CB -0.457 68.421 68.868 0.017 0.000 0.868 91 T HN 0.289 nan 8.240 nan 0.000 0.444 92 F N 1.869 121.786 119.950 -0.054 0.000 2.134 92 F HA 0.041 4.507 4.527 -0.101 0.000 0.299 92 F C 1.831 177.607 175.800 -0.040 0.000 1.097 92 F CA 0.946 58.923 58.000 -0.039 0.000 1.264 92 F CB -0.550 38.420 39.000 -0.050 0.000 1.001 92 F HN 0.040 nan 8.300 nan 0.000 0.479 93 L N -0.046 121.030 121.223 -0.246 0.000 2.265 93 L HA -0.185 4.095 4.340 -0.099 0.000 0.215 93 L C 1.759 178.552 176.870 -0.129 0.000 1.117 93 L CA 1.118 55.746 54.840 -0.352 0.000 0.782 93 L CB -0.759 41.067 42.059 -0.388 0.000 0.914 93 L HN 0.091 nan 8.230 nan 0.000 0.441 94 D N -0.866 119.477 120.400 -0.095 0.000 2.234 94 D HA -0.121 4.460 4.640 -0.099 0.000 0.205 94 D C 2.213 178.485 176.300 -0.047 0.000 0.962 94 D CA 1.651 55.626 54.000 -0.041 0.000 0.855 94 D CB -0.101 40.676 40.800 -0.038 0.000 0.951 94 D HN 0.341 nan 8.370 nan 0.000 0.500 95 T N -1.599 112.892 114.554 -0.104 0.000 3.118 95 T HA -0.075 4.216 4.350 -0.099 0.000 0.260 95 T C 1.613 176.261 174.700 -0.086 0.000 1.139 95 T CA 1.135 63.189 62.100 -0.077 0.000 1.085 95 T CB -0.566 68.278 68.868 -0.040 0.000 0.934 95 T HN 0.100 nan 8.240 nan 0.000 0.518 96 T N -1.257 113.224 114.554 -0.122 0.000 3.317 96 T HA 0.565 4.855 4.350 -0.099 0.000 0.250 96 T C 1.890 176.738 174.700 0.246 0.000 1.106 96 T CA 0.208 62.325 62.100 0.028 0.000 0.986 96 T CB -0.297 68.571 68.868 0.000 0.000 1.010 96 T HN 0.414 nan 8.240 nan 0.000 0.560 97 A N 1.237 124.149 122.820 0.152 0.000 2.070 97 A HA 0.153 4.414 4.320 -0.099 0.000 0.220 97 A C 2.107 179.806 177.584 0.190 0.000 1.159 97 A CA 0.798 52.924 52.037 0.149 0.000 0.656 97 A CB -0.652 18.375 19.000 0.045 0.000 0.800 97 A HN 0.641 nan 8.150 nan 0.000 0.453 98 I N -0.704 119.955 120.570 0.149 0.000 2.546 98 I HA -0.130 3.980 4.170 -0.099 0.000 0.255 98 I C 1.859 178.063 176.117 0.145 0.000 1.163 98 I CA 0.834 62.211 61.300 0.129 0.000 1.457 98 I CB 0.059 38.117 38.000 0.097 0.000 1.092 98 I HN 0.305 nan 8.210 nan 0.000 0.434 99 L N -1.302 120.044 121.223 0.204 0.000 2.341 99 L HA -0.117 4.164 4.340 -0.099 0.000 0.214 99 L C 2.125 179.119 176.870 0.207 0.000 1.115 99 L CA 0.572 55.551 54.840 0.232 0.000 0.820 99 L CB -0.581 41.666 42.059 0.314 0.000 0.944 99 L HN 0.437 nan 8.230 nan 0.000 0.452 100 W N 1.701 122.963 121.300 -0.064 0.000 2.407 100 W HA -0.137 4.464 4.660 -0.099 0.000 0.305 100 W C 2.389 178.750 176.519 -0.262 0.000 1.196 100 W CA 1.251 58.315 57.345 -0.467 0.000 1.311 100 W CB 0.114 29.142 29.460 -0.720 0.000 1.135 100 W HN -0.142 nan 8.180 nan 0.000 0.514 101 K N -0.345 120.043 120.400 -0.020 0.000 2.147 101 K HA -0.163 4.098 4.320 -0.099 0.000 0.205 101 K C 0.970 177.433 176.600 -0.228 0.000 1.049 101 K CA 1.682 57.862 56.287 -0.177 0.000 0.936 101 K CB -0.321 32.213 32.500 0.057 0.000 0.722 101 K HN 0.056 nan 8.250 nan 0.000 0.446 102 D N 0.335 120.664 120.400 -0.119 0.000 2.328 102 D HA 0.011 4.592 4.640 -0.099 0.000 0.221 102 D C -0.382 175.854 176.300 -0.106 0.000 1.072 102 D CA 0.125 54.074 54.000 -0.085 0.000 0.850 102 D CB -0.036 40.761 40.800 -0.005 0.000 0.922 102 D HN 0.067 nan 8.370 nan 0.000 0.516 103 N N 0.134 118.719 118.700 -0.192 0.000 2.716 103 N HA -0.162 4.519 4.740 -0.099 0.000 0.250 103 N C 0.952 176.473 175.510 0.017 0.000 1.033 103 N CA 0.201 53.157 53.050 -0.157 0.000 0.727 103 N CB -1.072 37.261 38.487 -0.258 0.000 0.950 103 N HN 0.154 nan 8.380 nan 0.000 0.541 104 V N -0.220 119.742 119.914 0.081 0.000 2.379 104 V HA -0.140 3.921 4.120 -0.099 0.000 0.245 104 V C 2.183 178.399 176.094 0.203 0.000 1.044 104 V CA 1.527 63.912 62.300 0.141 0.000 1.036 104 V CB -0.095 31.829 31.823 0.168 0.000 0.664 104 V HN 0.392 nan 8.190 nan 0.000 0.453 105 L N -1.596 119.783 121.223 0.260 0.000 2.592 105 L HA 0.180 4.461 4.340 -0.099 0.000 0.227 105 L C 0.809 177.816 176.870 0.228 0.000 1.127 105 L CA -0.162 54.836 54.840 0.263 0.000 0.884 105 L CB -0.464 41.721 42.059 0.210 0.000 1.065 105 L HN 0.288 nan 8.230 nan 0.000 0.457 106 Y N 1.823 122.179 120.300 0.092 0.000 2.677 106 Y HA 0.252 4.743 4.550 -0.097 0.000 0.335 106 Y C 1.355 177.281 175.900 0.044 0.000 1.162 106 Y CA 1.000 59.127 58.100 0.045 0.000 1.483 106 Y CB 0.386 38.832 38.460 -0.023 0.000 1.209 106 Y HN 0.257 nan 8.280 nan 0.000 0.528 107 G N 3.942 112.515 108.800 -0.378 0.000 2.213 107 G HA2 -0.239 3.662 3.960 -0.099 0.000 0.236 107 G HA3 -0.239 3.662 3.960 -0.099 0.000 0.236 107 G C 0.054 174.906 174.900 -0.079 0.000 0.991 107 G CA -0.136 44.817 45.100 -0.245 0.000 0.629 107 G HN 0.470 nan 8.290 nan 0.000 0.517 108 K N 2.039 122.447 120.400 0.013 0.000 2.350 108 K HA 0.377 4.638 4.320 -0.099 0.000 0.279 108 K C -2.277 174.375 176.600 0.087 0.000 1.027 108 K CA -1.529 54.818 56.287 0.100 0.000 0.969 108 K CB 1.372 34.049 32.500 0.296 0.000 0.954 108 K HN 0.280 nan 8.250 nan 0.000 0.474 109 P HA 0.177 nan 4.420 nan 0.000 0.277 109 P C -0.613 176.736 177.300 0.081 0.000 1.240 109 P CA -0.447 62.670 63.100 0.027 0.000 0.798 109 P CB 1.178 32.868 31.700 -0.018 0.000 0.979 110 V N 1.430 121.331 119.914 -0.022 0.000 2.888 110 V HA 0.575 4.636 4.120 -0.099 0.000 0.309 110 V C -0.891 175.017 176.094 -0.309 0.000 1.114 110 V CA -0.298 61.919 62.300 -0.138 0.000 0.940 110 V CB 2.335 34.016 31.823 -0.236 0.000 1.021 110 V HN 0.735 nan 8.190 nan 0.000 0.426 111 T N 5.804 120.134 114.554 -0.373 0.000 2.893 111 T HA 0.784 5.074 4.350 -0.099 0.000 0.291 111 T C -1.423 173.041 174.700 -0.392 0.000 1.028 111 T CA -0.227 61.694 62.100 -0.297 0.000 0.995 111 T CB 1.036 69.857 68.868 -0.080 0.000 1.051 111 T HN 0.429 nan 8.240 nan 0.000 0.470 112 F N 4.016 124.074 119.950 0.181 0.000 2.532 112 F HA 0.767 5.239 4.527 -0.092 0.000 0.321 112 F C -0.362 175.601 175.800 0.271 0.000 1.089 112 F CA -1.024 57.080 58.000 0.173 0.000 0.926 112 F CB 1.681 40.731 39.000 0.084 0.000 1.168 112 F HN 0.583 nan 8.300 nan 0.000 0.459 113 F N -0.476 119.613 119.950 0.231 0.000 2.613 113 F HA 0.875 5.341 4.527 -0.103 0.000 0.310 113 F C -0.651 175.220 175.800 0.118 0.000 1.085 113 F CA -0.893 57.193 58.000 0.144 0.000 0.945 113 F CB 1.685 40.735 39.000 0.084 0.000 1.298 113 F HN 0.522 nan 8.300 nan 0.000 0.455 114 T N -0.017 114.634 114.554 0.161 0.000 2.618 114 T HA 0.567 4.858 4.350 -0.099 0.000 0.293 114 T C -2.239 172.506 174.700 0.074 0.000 1.093 114 T CA -0.380 61.733 62.100 0.021 0.000 1.061 114 T CB 1.788 70.633 68.868 -0.037 0.000 1.498 114 T HN 1.002 nan 8.240 nan 0.000 0.494 115 E N 0.028 120.214 120.200 -0.024 0.000 2.354 115 E HA 0.602 4.893 4.350 -0.099 0.000 0.283 115 E C -2.045 174.455 176.600 -0.165 0.000 0.938 115 E CA -0.644 55.746 56.400 -0.017 0.000 0.777 115 E CB 1.812 31.550 29.700 0.064 0.000 1.222 115 E HN 0.958 nan 8.360 nan 0.000 0.423 116 A N 1.988 124.648 122.820 -0.266 0.000 2.549 116 A HA 0.510 4.771 4.320 -0.099 0.000 0.297 116 A C 0.524 178.078 177.584 -0.051 0.000 1.061 116 A CA 0.092 51.960 52.037 -0.282 0.000 0.690 116 A CB 1.407 20.041 19.000 -0.610 0.000 1.287 116 A HN 0.637 nan 8.150 nan 0.000 0.402 117 S N 0.463 116.159 115.700 -0.008 0.000 2.377 117 S HA 0.033 4.443 4.470 -0.099 0.000 0.223 117 S C 1.122 175.754 174.600 0.052 0.000 1.030 117 S CA 1.558 59.782 58.200 0.039 0.000 0.970 117 S CB -0.427 62.790 63.200 0.028 0.000 0.830 117 S HN 1.113 nan 8.310 nan 0.000 0.473 118 T N 0.258 114.845 114.554 0.055 0.000 2.902 118 T HA 0.414 4.705 4.350 -0.099 0.000 0.280 118 T C 1.092 175.838 174.700 0.076 0.000 0.992 118 T CA -0.083 62.044 62.100 0.045 0.000 1.015 118 T CB 1.453 70.342 68.868 0.035 0.000 1.044 118 T HN 0.038 nan 8.240 nan 0.000 0.520 119 V N 2.311 122.175 119.914 -0.083 0.000 2.407 119 V HA -0.028 4.033 4.120 -0.099 0.000 0.248 119 V C 0.812 176.662 176.094 -0.408 0.000 1.055 119 V CA 1.669 63.770 62.300 -0.330 0.000 1.049 119 V CB -0.513 30.998 31.823 -0.520 0.000 0.662 119 V HN 0.886 nan 8.190 nan 0.000 0.455 120 H N -0.907 118.222 119.070 0.098 0.000 2.591 120 H HA 0.470 4.952 4.556 -0.123 0.000 0.241 120 H C 0.670 176.067 175.328 0.115 0.000 1.292 120 H CA 0.372 56.486 56.048 0.110 0.000 1.022 120 H CB 0.398 30.190 29.762 0.049 0.000 1.875 120 H HN 0.359 nan 8.280 nan 0.000 0.570 121 G N -0.158 108.773 108.800 0.219 0.000 4.757 121 G HA2 0.431 4.332 3.960 -0.099 0.000 0.303 121 G HA3 0.431 4.332 3.960 -0.099 0.000 0.303 121 G C 0.814 175.718 174.900 0.007 0.000 1.318 121 G CA -0.241 44.918 45.100 0.099 0.000 1.020 121 G HN 0.523 nan 8.290 nan 0.000 0.589 122 G N -0.076 108.733 108.800 0.015 0.000 2.148 122 G HA2 -0.189 3.712 3.960 -0.099 0.000 0.120 122 G HA3 -0.189 3.712 3.960 -0.099 0.000 0.120 122 G C 0.588 175.410 174.900 -0.131 0.000 1.034 122 G CA -0.014 45.039 45.100 -0.078 0.000 0.710 122 G HN 0.488 nan 8.290 nan 0.000 0.495 123 H N 0.047 119.115 119.070 -0.003 0.000 2.512 123 H HA 0.102 4.567 4.556 -0.152 0.000 0.279 123 H C 2.102 177.415 175.328 -0.026 0.000 0.999 123 H CA 1.594 57.649 56.048 0.012 0.000 1.283 123 H CB 0.625 30.414 29.762 0.045 0.000 1.421 123 H HN 0.673 nan 8.280 nan 0.000 0.554 124 E N -0.262 119.932 120.200 -0.011 0.000 2.279 124 E HA -0.035 4.256 4.350 -0.099 0.000 0.199 124 E C 2.247 178.641 176.600 -0.343 0.000 0.893 124 E CA 0.779 56.999 56.400 -0.300 0.000 0.978 124 E CB 0.134 29.569 29.700 -0.441 0.000 0.964 124 E HN 0.276 nan 8.360 nan 0.000 0.486 125 T N -0.178 114.247 114.554 -0.215 0.000 2.833 125 T HA -0.144 4.147 4.350 -0.099 0.000 0.269 125 T C 2.027 176.644 174.700 -0.138 0.000 1.054 125 T CA 1.674 63.674 62.100 -0.168 0.000 1.135 125 T CB -0.725 68.084 68.868 -0.099 0.000 0.869 125 T HN -0.035 nan 8.240 nan 0.000 0.466 126 T N 2.093 116.574 114.554 -0.121 0.000 2.788 126 T HA 0.102 4.392 4.350 -0.099 0.000 0.268 126 T C 1.900 176.515 174.700 -0.142 0.000 1.044 126 T CA 1.182 63.211 62.100 -0.118 0.000 1.139 126 T CB -0.426 68.376 68.868 -0.110 0.000 0.867 126 T HN 0.409 nan 8.240 nan 0.000 0.454 127 I N 0.352 120.852 120.570 -0.116 0.000 2.286 127 I HA -0.077 4.034 4.170 -0.099 0.000 0.245 127 I C 2.235 178.236 176.117 -0.192 0.000 1.104 127 I CA 0.686 61.920 61.300 -0.110 0.000 1.397 127 I CB -0.260 37.790 38.000 0.083 0.000 1.072 127 I HN 0.139 nan 8.210 nan 0.000 0.417 128 L N 0.552 121.698 121.223 -0.129 0.000 2.083 128 L HA -0.191 4.090 4.340 -0.099 0.000 0.209 128 L C 2.710 179.518 176.870 -0.104 0.000 1.083 128 L CA 2.389 57.184 54.840 -0.075 0.000 0.752 128 L CB -0.797 41.218 42.059 -0.074 0.000 0.899 128 L HN 0.431 nan 8.230 nan 0.000 0.433 129 T N -4.108 110.367 114.554 -0.132 0.000 2.857 129 T HA -0.172 4.119 4.350 -0.099 0.000 0.266 129 T C 1.909 176.512 174.700 -0.162 0.000 1.048 129 T CA 1.337 63.369 62.100 -0.115 0.000 1.139 129 T CB -0.448 68.361 68.868 -0.097 0.000 0.874 129 T HN 0.293 nan 8.240 nan 0.000 0.455 130 M N 2.344 121.770 119.600 -0.289 0.000 2.159 130 M HA -0.075 4.345 4.480 -0.099 0.000 0.263 130 M C 2.748 178.717 176.300 -0.552 0.000 1.063 130 M CA 1.830 56.867 55.300 -0.440 0.000 1.110 130 M CB -0.524 31.685 32.600 -0.651 0.000 1.374 130 M HN 0.566 nan 8.290 nan 0.000 0.411 131 S N -0.453 114.887 115.700 -0.600 0.000 2.469 131 S HA -0.117 4.294 4.470 -0.099 0.000 0.238 131 S C 1.777 176.509 174.600 0.219 0.000 0.998 131 S CA 1.430 59.451 58.200 -0.300 0.000 0.957 131 S CB -1.167 62.008 63.200 -0.042 0.000 0.764 131 S HN 0.623 nan 8.310 nan 0.000 0.514 132 T N -1.461 113.208 114.554 0.192 0.000 2.833 132 T HA -0.199 4.091 4.350 -0.099 0.000 0.269 132 T C 1.533 176.501 174.700 0.446 0.000 1.054 132 T CA 1.152 63.455 62.100 0.339 0.000 1.135 132 T CB -1.090 67.871 68.868 0.156 0.000 0.869 132 T HN 0.505 nan 8.240 nan 0.000 0.466 133 Y N 2.439 122.842 120.300 0.172 0.000 2.151 133 Y HA -0.102 4.388 4.550 -0.101 0.000 0.284 133 Y C 2.738 178.802 175.900 0.274 0.000 1.166 133 Y CA 1.362 59.553 58.100 0.153 0.000 1.163 133 Y CB -0.738 37.718 38.460 -0.007 0.000 0.974 133 Y HN 0.329 nan 8.280 nan 0.000 0.511 134 A N -1.101 121.936 122.820 0.362 0.000 2.015 134 A HA -0.155 4.106 4.320 -0.099 0.000 0.219 134 A C 1.824 179.474 177.584 0.109 0.000 1.163 134 A CA 1.447 53.601 52.037 0.194 0.000 0.646 134 A CB -1.132 17.982 19.000 0.190 0.000 0.806 134 A HN 0.661 nan 8.150 nan 0.000 0.448 135 Y N -0.810 119.617 120.300 0.212 0.000 2.220 135 Y HA -0.147 4.341 4.550 -0.105 0.000 0.291 135 Y C 2.571 178.558 175.900 0.144 0.000 1.129 135 Y CA 1.692 59.877 58.100 0.141 0.000 1.161 135 Y CB -0.387 38.127 38.460 0.091 0.000 0.997 135 Y HN 0.446 nan 8.280 nan 0.000 0.522 136 H N -2.126 117.141 119.070 0.328 0.000 2.457 136 H HA -0.103 4.392 4.556 -0.101 0.000 0.294 136 H C 1.343 176.890 175.328 0.366 0.000 1.064 136 H CA 1.414 57.645 56.048 0.305 0.000 1.330 136 H CB -0.125 29.752 29.762 0.192 0.000 1.395 136 H HN 0.327 nan 8.280 nan 0.000 0.541 137 F N -0.159 119.909 119.950 0.197 0.000 2.754 137 F HA 0.195 4.664 4.527 -0.098 0.000 0.297 137 F C 1.765 177.639 175.800 0.124 0.000 1.122 137 F CA 0.729 58.811 58.000 0.137 0.000 1.400 137 F CB 0.411 39.344 39.000 -0.111 0.000 1.117 137 F HN 0.187 nan 8.300 nan 0.000 0.587 138 G N 1.113 110.031 108.800 0.196 0.000 2.160 138 G HA2 -0.311 3.590 3.960 -0.099 0.000 0.244 138 G HA3 -0.311 3.590 3.960 -0.099 0.000 0.244 138 G C 0.173 174.886 174.900 -0.310 0.000 1.022 138 G CA -0.131 44.898 45.100 -0.118 0.000 0.741 138 G HN 0.221 nan 8.290 nan 0.000 0.508 139 M N 0.634 120.175 119.600 -0.099 0.000 2.233 139 M HA 0.522 4.943 4.480 -0.099 0.000 0.355 139 M C 1.149 177.371 176.300 -0.129 0.000 1.191 139 M CA -0.727 54.515 55.300 -0.096 0.000 1.101 139 M CB 1.150 33.738 32.600 -0.019 0.000 1.592 139 M HN 0.335 nan 8.290 nan 0.000 0.461 140 I N 1.082 121.581 120.570 -0.118 0.000 2.395 140 I HA 0.428 4.538 4.170 -0.099 0.000 0.289 140 I C -0.713 175.366 176.117 -0.064 0.000 1.023 140 I CA -0.509 60.725 61.300 -0.110 0.000 1.350 140 I CB 0.399 38.342 38.000 -0.095 0.000 1.409 140 I HN 0.547 nan 8.210 nan 0.000 0.507 141 I N 6.475 127.013 120.570 -0.053 0.000 2.395 141 I HA 0.248 4.358 4.170 -0.099 0.000 0.289 141 I C -0.252 175.876 176.117 0.020 0.000 1.023 141 I CA -0.642 60.677 61.300 0.031 0.000 1.350 141 I CB 1.495 39.566 38.000 0.119 0.000 1.409 141 I HN 0.394 nan 8.210 nan 0.000 0.507 142 V N 8.300 128.218 119.914 0.008 0.000 2.313 142 V HA 0.335 4.396 4.120 -0.099 0.000 0.278 142 V C -2.184 173.922 176.094 0.020 0.000 1.017 142 V CA -1.544 60.750 62.300 -0.010 0.000 0.823 142 V CB 0.845 32.636 31.823 -0.053 0.000 1.010 142 V HN 0.590 nan 8.190 nan 0.000 0.443 143 P HA 0.486 nan 4.420 nan 0.000 0.282 143 P C 0.987 178.280 177.300 -0.012 0.000 1.259 143 P CA -0.522 62.592 63.100 0.024 0.000 0.826 143 P CB 1.522 33.216 31.700 -0.010 0.000 1.064 144 I N -0.132 120.432 120.570 -0.010 0.000 2.286 144 I HA -0.053 4.057 4.170 -0.099 0.000 0.245 144 I C 1.698 177.822 176.117 0.011 0.000 1.104 144 I CA 1.540 62.854 61.300 0.024 0.000 1.397 144 I CB -1.021 37.011 38.000 0.055 0.000 1.072 144 I HN 0.647 nan 8.210 nan 0.000 0.417 145 G N 0.750 109.461 108.800 -0.148 0.000 2.556 145 G HA2 -0.334 3.567 3.960 -0.099 0.000 0.283 145 G HA3 -0.334 3.567 3.960 -0.099 0.000 0.283 145 G C -0.268 174.327 174.900 -0.508 0.000 1.177 145 G CA 0.284 45.240 45.100 -0.239 0.000 0.978 145 G HN 0.342 nan 8.290 nan 0.000 0.554 146 Y N 1.792 122.013 120.300 -0.132 0.000 2.480 146 Y HA 0.504 4.993 4.550 -0.102 0.000 0.356 146 Y C 1.727 177.546 175.900 -0.135 0.000 0.922 146 Y CA 0.310 58.215 58.100 -0.326 0.000 1.146 146 Y CB 0.642 38.699 38.460 -0.672 0.000 1.185 146 Y HN 0.752 nan 8.280 nan 0.000 0.624 147 G N 1.048 109.856 108.800 0.014 0.000 2.404 147 G HA2 -0.078 3.823 3.960 -0.099 0.000 0.214 147 G HA3 -0.078 3.823 3.960 -0.099 0.000 0.214 147 G C 0.691 175.419 174.900 -0.286 0.000 1.189 147 G CA 0.421 45.515 45.100 -0.010 0.000 0.789 147 G HN 0.479 nan 8.290 nan 0.000 0.533 148 I N -2.103 118.092 120.570 -0.626 0.000 2.498 148 I HA 0.468 4.579 4.170 -0.099 0.000 0.301 148 I C -1.995 174.066 176.117 -0.093 0.000 0.984 148 I CA -2.563 58.474 61.300 -0.438 0.000 1.204 148 I CB 2.174 39.779 38.000 -0.658 0.000 1.362 148 I HN -0.175 nan 8.210 nan 0.000 0.471 149 P HA -0.138 nan 4.420 nan 0.000 0.220 149 P C 0.956 178.374 177.300 0.197 0.000 1.144 149 P CA 1.244 64.482 63.100 0.231 0.000 0.800 149 P CB 0.143 31.899 31.700 0.094 0.000 0.772 150 E N -0.833 119.395 120.200 0.047 0.000 2.204 150 E HA -0.123 4.168 4.350 -0.099 0.000 0.195 150 E C 1.770 178.387 176.600 0.029 0.000 0.990 150 E CA 0.790 57.208 56.400 0.030 0.000 0.821 150 E CB -0.925 28.765 29.700 -0.016 0.000 0.750 150 E HN 0.266 nan 8.360 nan 0.000 0.477 151 L N -0.880 120.327 121.223 -0.027 0.000 2.156 151 L HA -0.079 4.202 4.340 -0.099 0.000 0.208 151 L C 1.574 178.437 176.870 -0.011 0.000 1.095 151 L CA 0.734 55.511 54.840 -0.106 0.000 0.770 151 L CB -0.194 41.686 42.059 -0.298 0.000 0.914 151 L HN 0.138 nan 8.230 nan 0.000 0.439 152 F N -0.484 119.579 119.950 0.189 0.000 2.293 152 F HA -0.114 4.359 4.527 -0.090 0.000 0.297 152 F C 2.572 178.416 175.800 0.074 0.000 1.089 152 F CA 0.903 58.986 58.000 0.138 0.000 1.377 152 F CB -0.345 38.684 39.000 0.049 0.000 1.051 152 F HN 0.032 nan 8.300 nan 0.000 0.511 153 Q N -0.762 119.174 119.800 0.227 0.000 2.212 153 Q HA -0.027 4.254 4.340 -0.099 0.000 0.199 153 Q C 1.069 177.117 176.000 0.081 0.000 0.950 153 Q CA 0.679 56.560 55.803 0.129 0.000 0.863 153 Q CB -0.132 28.663 28.738 0.095 0.000 0.944 153 Q HN 0.137 nan 8.270 nan 0.000 0.465 154 T N 0.517 115.109 114.554 0.064 0.000 2.871 154 T HA 0.004 4.294 4.350 -0.099 0.000 0.296 154 T C 0.943 175.659 174.700 0.026 0.000 0.998 154 T CA 0.569 62.688 62.100 0.031 0.000 1.162 154 T CB 0.628 69.505 68.868 0.014 0.000 0.947 154 T HN 0.376 nan 8.240 nan 0.000 0.536 155 T N 0.921 115.478 114.554 0.006 0.000 3.085 155 T HA 0.222 4.512 4.350 -0.099 0.000 0.264 155 T C 1.316 175.988 174.700 -0.046 0.000 1.019 155 T CA 0.278 62.374 62.100 -0.006 0.000 0.910 155 T CB 0.365 69.233 68.868 0.001 0.000 1.059 155 T HN 0.599 nan 8.240 nan 0.000 0.542 156 T N 0.241 114.759 114.554 -0.060 0.000 3.393 156 T HA 0.581 4.871 4.350 -0.099 0.000 0.231 156 T C 0.704 175.320 174.700 -0.141 0.000 0.983 156 T CA 0.650 62.687 62.100 -0.105 0.000 1.272 156 T CB 0.293 69.108 68.868 -0.089 0.000 1.214 156 T HN 0.477 nan 8.240 nan 0.000 0.368 157 G N -0.808 107.942 108.800 -0.083 0.000 2.519 157 G HA2 0.590 4.491 3.960 -0.099 0.000 0.307 157 G HA3 0.590 4.491 3.960 -0.099 0.000 0.307 157 G C 0.025 174.932 174.900 0.012 0.000 1.266 157 G CA -0.173 44.903 45.100 -0.039 0.000 0.970 157 G HN 1.222 nan 8.290 nan 0.000 0.481 158 G N -1.436 107.400 108.800 0.059 0.000 2.692 158 G HA2 0.575 4.475 3.960 -0.099 0.000 0.686 158 G HA3 0.575 4.475 3.960 -0.099 0.000 0.686 158 G C 0.081 174.999 174.900 0.030 0.000 1.243 158 G CA 0.046 45.184 45.100 0.063 0.000 0.782 158 G HN 2.337 nan 8.290 nan 0.000 0.625 159 G N 0.209 109.019 108.800 0.018 0.000 2.430 159 G HA2 0.866 4.767 3.960 -0.099 0.000 0.300 159 G HA3 0.866 4.767 3.960 -0.099 0.000 0.300 159 G C -1.715 173.095 174.900 -0.151 0.000 1.330 159 G CA 0.502 45.569 45.100 -0.055 0.000 0.813 159 G HN 0.782 nan 8.290 nan 0.000 0.487 160 P HA -0.112 nan 4.420 nan 0.000 0.218 160 P C 0.986 178.124 177.300 -0.269 0.000 1.148 160 P CA 1.327 64.128 63.100 -0.499 0.000 0.822 160 P CB 0.075 31.371 31.700 -0.673 0.000 0.784 161 Y N 0.182 120.460 120.300 -0.036 0.000 2.314 161 Y HA 0.198 4.804 4.550 0.092 0.000 0.293 161 Y C 1.849 177.803 175.900 0.091 0.000 1.129 161 Y CA 1.299 59.426 58.100 0.044 0.000 1.201 161 Y CB -0.398 38.098 38.460 0.061 0.000 0.999 161 Y HN 0.062 nan 8.280 nan 0.000 0.541 162 G N -1.574 107.359 108.800 0.222 0.000 2.316 162 G HA2 0.462 4.362 3.960 -0.099 0.000 0.296 162 G HA3 0.462 4.362 3.960 -0.099 0.000 0.296 162 G C -1.755 173.259 174.900 0.190 0.000 1.399 162 G CA -0.671 44.555 45.100 0.211 0.000 0.833 162 G HN 0.204 nan 8.290 nan 0.000 0.565 163 A N 0.053 122.990 122.820 0.194 0.000 2.409 163 A HA 0.812 5.072 4.320 -0.099 0.000 0.262 163 A C 0.823 178.544 177.584 0.228 0.000 1.113 163 A CA 0.937 53.072 52.037 0.162 0.000 0.790 163 A CB 0.089 19.139 19.000 0.084 0.000 1.046 163 A HN 2.151 nan 8.150 nan 0.000 0.496 164 T N -0.177 114.501 114.554 0.207 0.000 2.865 164 T HA 0.637 4.927 4.350 -0.099 0.000 0.294 164 T C -0.713 174.138 174.700 0.252 0.000 1.119 164 T CA -0.581 61.673 62.100 0.257 0.000 1.007 164 T CB 1.329 70.425 68.868 0.380 0.000 1.225 164 T HN 0.880 nan 8.240 nan 0.000 0.515 165 H N -0.343 118.825 119.070 0.164 0.000 2.622 165 H HA 0.736 5.233 4.556 -0.098 0.000 0.363 165 H C -1.559 173.890 175.328 0.203 0.000 1.151 165 H CA -1.039 55.087 56.048 0.129 0.000 1.184 165 H CB 1.530 31.334 29.762 0.071 0.000 1.643 165 H HN 0.654 nan 8.280 nan 0.000 0.531 166 L N 4.335 125.219 121.223 -0.564 0.000 2.296 166 L HA 0.685 4.965 4.340 -0.099 0.000 0.286 166 L C -0.083 176.513 176.870 -0.456 0.000 1.023 166 L CA 0.958 55.616 54.840 -0.304 0.000 0.812 166 L CB 0.833 42.764 42.059 -0.213 0.000 1.223 166 L HN 1.025 nan 8.230 nan 0.000 0.421 167 G N 2.459 111.216 108.800 -0.072 0.000 2.525 167 G HA2 -0.101 3.800 3.960 -0.099 0.000 0.685 167 G HA3 -0.101 3.800 3.960 -0.099 0.000 0.685 167 G C -0.054 174.947 174.900 0.169 0.000 1.285 167 G CA -0.201 44.930 45.100 0.051 0.000 0.849 167 G HN 0.715 nan 8.290 nan 0.000 0.653 168 S N -0.450 115.315 115.700 0.108 0.000 2.562 168 S HA 0.060 4.471 4.470 -0.099 0.000 0.221 168 S C 1.672 176.321 174.600 0.081 0.000 0.975 168 S CA 1.510 59.761 58.200 0.085 0.000 0.918 168 S CB -0.490 62.740 63.200 0.050 0.000 0.772 168 S HN 0.852 nan 8.310 nan 0.000 0.531 169 K N 0.679 121.148 120.400 0.116 0.000 2.545 169 K HA 0.183 4.444 4.320 -0.099 0.000 0.269 169 K C 0.517 177.114 176.600 -0.005 0.000 1.071 169 K CA -0.006 56.324 56.287 0.073 0.000 0.919 169 K CB 0.018 32.575 32.500 0.096 0.000 1.169 169 K HN 0.098 nan 8.250 nan 0.000 0.493 170 E N -0.726 119.440 120.200 -0.057 0.000 2.367 170 E HA 0.025 4.315 4.350 -0.099 0.000 0.204 170 E C -0.355 176.117 176.600 -0.214 0.000 0.840 170 E CA -0.090 56.227 56.400 -0.139 0.000 1.051 170 E CB 0.703 30.361 29.700 -0.071 0.000 1.051 170 E HN 0.570 nan 8.360 nan 0.000 0.509 171 E N 1.786 121.918 120.200 -0.113 0.000 2.229 171 E HA 0.205 4.496 4.350 -0.099 0.000 0.283 171 E C -0.641 175.952 176.600 -0.012 0.000 1.030 171 E CA -0.304 56.056 56.400 -0.066 0.000 0.836 171 E CB 0.660 30.356 29.700 -0.008 0.000 1.068 171 E HN 0.035 nan 8.360 nan 0.000 0.401 172 L N 3.637 124.847 121.223 -0.021 0.000 2.452 172 L HA 0.157 4.438 4.340 -0.099 0.000 0.267 172 L C 0.402 177.330 176.870 0.097 0.000 1.188 172 L CA -0.352 54.548 54.840 0.100 0.000 0.821 172 L CB 0.361 42.447 42.059 0.045 0.000 1.102 172 L HN 0.685 nan 8.230 nan 0.000 0.470 173 D N -0.863 119.604 120.400 0.112 0.000 2.478 173 D HA 0.070 4.651 4.640 -0.099 0.000 0.263 173 D C 0.678 177.002 176.300 0.040 0.000 1.153 173 D CA -0.676 53.360 54.000 0.060 0.000 1.038 173 D CB 0.669 41.496 40.800 0.046 0.000 1.120 173 D HN 0.457 nan 8.370 nan 0.000 0.564 174 E N -0.556 119.660 120.200 0.026 0.000 2.070 174 E HA -0.201 4.090 4.350 -0.099 0.000 0.197 174 E C 1.856 178.467 176.600 0.018 0.000 1.004 174 E CA 1.331 57.741 56.400 0.018 0.000 0.805 174 E CB -0.034 29.674 29.700 0.013 0.000 0.744 174 E HN 0.489 nan 8.360 nan 0.000 0.451 175 M N 0.263 119.874 119.600 0.019 0.000 2.086 175 M HA -0.149 4.271 4.480 -0.099 0.000 0.261 175 M C 2.014 178.328 176.300 0.024 0.000 1.067 175 M CA 1.457 56.768 55.300 0.018 0.000 1.116 175 M CB -0.879 31.730 32.600 0.015 0.000 1.348 175 M HN 0.104 nan 8.290 nan 0.000 0.407 176 E N -0.401 119.820 120.200 0.036 0.000 2.150 176 E HA -0.150 4.141 4.350 -0.099 0.000 0.193 176 E C 2.162 178.784 176.600 0.037 0.000 0.985 176 E CA 0.787 57.218 56.400 0.052 0.000 0.814 176 E CB -0.045 29.712 29.700 0.096 0.000 0.752 176 E HN 0.481 nan 8.360 nan 0.000 0.466 177 R N 0.906 121.422 120.500 0.026 0.000 2.075 177 R HA -0.067 4.214 4.340 -0.099 0.000 0.232 177 R C 2.214 178.521 176.300 0.011 0.000 1.126 177 R CA 1.019 57.123 56.100 0.007 0.000 0.963 177 R CB -0.132 30.170 30.300 0.002 0.000 0.858 177 R HN 0.035 nan 8.270 nan 0.000 0.435 178 K N 0.599 121.011 120.400 0.020 0.000 2.057 178 K HA -0.082 4.178 4.320 -0.099 0.000 0.207 178 K C 2.093 178.729 176.600 0.060 0.000 1.049 178 K CA 1.234 57.539 56.287 0.029 0.000 0.931 178 K CB -0.108 32.398 32.500 0.011 0.000 0.714 178 K HN 0.121 nan 8.250 nan 0.000 0.440 179 I N 0.839 121.440 120.570 0.051 0.000 2.252 179 I HA -0.264 3.846 4.170 -0.099 0.000 0.245 179 I C 2.474 178.651 176.117 0.100 0.000 1.102 179 I CA 1.110 62.462 61.300 0.086 0.000 1.385 179 I CB -0.330 37.699 38.000 0.049 0.000 1.064 179 I HN 0.138 nan 8.210 nan 0.000 0.414 180 A N 0.601 123.439 122.820 0.031 0.000 1.902 180 A HA -0.196 4.065 4.320 -0.099 0.000 0.217 180 A C 2.414 179.967 177.584 -0.052 0.000 1.181 180 A CA 1.438 53.449 52.037 -0.044 0.000 0.623 180 A CB -0.563 18.381 19.000 -0.093 0.000 0.818 180 A HN 0.284 nan 8.150 nan 0.000 0.443 181 R N -2.175 118.322 120.500 -0.005 0.000 2.120 181 R HA -0.100 4.181 4.340 -0.099 0.000 0.234 181 R C 1.907 178.237 176.300 0.050 0.000 1.123 181 R CA 1.475 57.577 56.100 0.003 0.000 0.975 181 R CB -0.357 29.955 30.300 0.020 0.000 0.866 181 R HN 0.613 nan 8.270 nan 0.000 0.446 182 F N 1.543 121.462 119.950 -0.051 0.000 2.206 182 F HA -0.153 4.312 4.527 -0.104 0.000 0.298 182 F C 2.457 178.227 175.800 -0.049 0.000 1.090 182 F CA 1.433 59.408 58.000 -0.041 0.000 1.323 182 F CB -0.232 38.749 39.000 -0.032 0.000 1.028 182 F HN -0.048 nan 8.300 nan 0.000 0.492 183 Q N -0.024 119.698 119.800 -0.129 0.000 2.084 183 Q HA -0.131 4.150 4.340 -0.099 0.000 0.202 183 Q C 2.404 178.263 176.000 -0.235 0.000 0.978 183 Q CA 1.762 57.438 55.803 -0.212 0.000 0.844 183 Q CB -0.745 27.939 28.738 -0.090 0.000 0.898 183 Q HN 0.520 nan 8.270 nan 0.000 0.426 184 G N 0.916 109.605 108.800 -0.185 0.000 2.432 184 G HA2 -0.278 3.623 3.960 -0.099 0.000 0.219 184 G HA3 -0.278 3.623 3.960 -0.099 0.000 0.219 184 G C 1.370 176.170 174.900 -0.166 0.000 1.135 184 G CA 0.865 45.868 45.100 -0.160 0.000 0.767 184 G HN 0.313 nan 8.290 nan 0.000 0.550 185 K N 0.172 120.452 120.400 -0.200 0.000 2.062 185 K HA -0.047 4.214 4.320 -0.099 0.000 0.205 185 K C 2.561 178.995 176.600 -0.277 0.000 1.051 185 K CA 0.970 57.138 56.287 -0.198 0.000 0.941 185 K CB -0.103 32.308 32.500 -0.148 0.000 0.719 185 K HN 0.146 nan 8.250 nan 0.000 0.440 186 R N 0.993 121.215 120.500 -0.463 0.000 2.081 186 R HA -0.090 4.191 4.340 -0.099 0.000 0.235 186 R C 2.095 178.252 176.300 -0.239 0.000 1.131 186 R CA 1.275 57.114 56.100 -0.436 0.000 0.960 186 R CB -0.574 29.353 30.300 -0.622 0.000 0.856 186 R HN 0.313 nan 8.270 nan 0.000 0.436 187 I N 0.069 120.517 120.570 -0.202 0.000 2.394 187 I HA -0.167 3.944 4.170 -0.099 0.000 0.251 187 I C 1.397 177.439 176.117 -0.125 0.000 1.136 187 I CA 1.658 62.875 61.300 -0.139 0.000 1.425 187 I CB -0.292 37.639 38.000 -0.115 0.000 1.079 187 I HN 0.187 nan 8.210 nan 0.000 0.425 188 T N 0.121 114.595 114.554 -0.132 0.000 2.777 188 T HA -0.149 4.142 4.350 -0.099 0.000 0.266 188 T C 1.753 176.393 174.700 -0.100 0.000 1.040 188 T CA 1.598 63.630 62.100 -0.114 0.000 1.141 188 T CB -0.258 68.549 68.868 -0.102 0.000 0.868 188 T HN 0.441 nan 8.240 nan 0.000 0.444 189 E N 0.417 120.555 120.200 -0.104 0.000 2.110 189 E HA -0.095 4.196 4.350 -0.099 0.000 0.193 189 E C 2.280 178.837 176.600 -0.072 0.000 0.988 189 E CA 0.971 57.322 56.400 -0.081 0.000 0.804 189 E CB -0.127 29.523 29.700 -0.083 0.000 0.745 189 E HN 0.282 nan 8.360 nan 0.000 0.458 190 V N 0.883 120.748 119.914 -0.081 0.000 2.488 190 V HA -0.148 3.912 4.120 -0.099 0.000 0.246 190 V C 2.233 178.287 176.094 -0.067 0.000 1.046 190 V CA 1.496 63.756 62.300 -0.066 0.000 1.053 190 V CB -0.493 31.290 31.823 -0.066 0.000 0.679 190 V HN 0.277 nan 8.190 nan 0.000 0.458 191 A N 1.564 124.334 122.820 -0.083 0.000 1.902 191 A HA -0.227 4.034 4.320 -0.099 0.000 0.217 191 A C 2.266 179.796 177.584 -0.091 0.000 1.181 191 A CA 2.062 54.042 52.037 -0.095 0.000 0.623 191 A CB -0.414 18.508 19.000 -0.131 0.000 0.818 191 A HN 0.714 nan 8.150 nan 0.000 0.443 192 K N -0.663 119.686 120.400 -0.084 0.000 2.366 192 K HA 0.301 4.562 4.320 -0.099 0.000 0.198 192 K C 1.782 178.349 176.600 -0.054 0.000 1.044 192 K CA 1.007 57.250 56.287 -0.072 0.000 0.973 192 K CB -0.248 32.212 32.500 -0.066 0.000 0.767 192 K HN 0.236 nan 8.250 nan 0.000 0.475 193 A N 1.660 124.450 122.820 -0.050 0.000 1.970 193 A HA 0.026 4.287 4.320 -0.099 0.000 0.216 193 A C 2.067 179.630 177.584 -0.034 0.000 1.170 193 A CA 0.688 52.703 52.037 -0.037 0.000 0.645 193 A CB -0.242 18.738 19.000 -0.034 0.000 0.816 193 A HN 0.241 nan 8.150 nan 0.000 0.447 194 I N -0.347 120.199 120.570 -0.040 0.000 2.480 194 I HA -0.072 4.039 4.170 -0.099 0.000 0.251 194 I C 2.259 178.356 176.117 -0.033 0.000 1.124 194 I CA 1.303 62.583 61.300 -0.034 0.000 1.444 194 I CB -1.022 36.957 38.000 -0.035 0.000 1.098 194 I HN 0.395 nan 8.210 nan 0.000 0.428 195 K N 0.834 121.206 120.400 -0.046 0.000 1.980 195 K HA -0.115 4.146 4.320 -0.099 0.000 0.208 195 K C 2.366 178.942 176.600 -0.040 0.000 1.043 195 K CA 1.768 58.025 56.287 -0.050 0.000 0.938 195 K CB 0.123 32.576 32.500 -0.078 0.000 0.724 195 K HN 0.276 nan 8.250 nan 0.000 0.438 196 C N 0.626 119.902 119.300 -0.041 0.000 2.500 196 C HA 0.096 4.497 4.460 -0.099 0.000 0.279 196 C C 2.126 177.102 174.990 -0.024 0.000 1.288 196 C CA -0.752 58.247 59.018 -0.032 0.000 1.710 196 C CB -0.593 27.127 27.740 -0.034 0.000 2.052 196 C HN 0.593 nan 8.230 nan 0.000 0.488 197 C N 0.000 119.286 119.300 -0.023 0.000 2.653 197 C HA 0.000 4.401 4.460 -0.099 0.000 0.325 197 C CA 0.000 59.008 59.018 -0.017 0.000 1.963 197 C CB 0.000 27.730 27.740 -0.017 0.000 2.134 197 C HN 0.000 nan 8.230 nan 0.000 0.568