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 3h5w_1_A DATA FIRST_RESID 4 DATA SEQUENCE NSIQIGGLFP RGADQEYSAF RVGMVQFSTS EFRLTPHIDN LEVANSFAVT DATA SEQUENCE NAFcSQFSRG VYAIFGFYDK KSVNTITSFC GTLHVSFITP SFPTDGTHPF DATA SEQUENCE VIQMRPDLKG ALLSLIEYYQ WDKFAYLYDS DRGLSTLQAV LDSAAEKKWQ DATA SEQUENCE VTAINVGNIN NDXXDETYRS LFQDLELKKE RRVILDCERD KVNDIVDQVI DATA SEQUENCE TIGKHVKGYH YIIANLGFTD GDLLKIQFGG ANVSGFQIVD YDDSLVSKFI DATA SEQUENCE ERWSTLEEKE YPGAHTATIK YTSALTYDAV QVMTEAFRNL RKQRIEISXX DATA SEQUENCE GNAGDcLANP AVPWGQGVEI ERALKQVQVE GLSGNIKFDQ NGKRINYTIN DATA SEQUENCE IMELKTNGPR KIGYWSEVDK MVVTL 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.542 175.510 0.054 0.000 1.280 4 N CA 0.000 53.074 53.050 0.039 0.000 0.885 4 N CB 0.000 38.504 38.487 0.028 0.000 1.341 5 S N 0.534 116.239 115.700 0.008 0.000 2.549 5 S HA 0.770 4.999 4.470 -0.402 0.000 0.280 5 S C -0.812 173.721 174.600 -0.112 0.000 1.109 5 S CA -0.774 57.423 58.200 -0.006 0.000 0.905 5 S CB 1.773 64.987 63.200 0.024 0.000 1.081 5 S HN 0.183 nan 8.310 nan 0.000 0.477 6 I N 2.264 122.716 120.570 -0.197 0.000 2.404 6 I HA 0.362 4.291 4.170 -0.402 0.000 0.293 6 I C -0.296 175.741 176.117 -0.132 0.000 0.992 6 I CA -0.767 60.300 61.300 -0.387 0.000 1.149 6 I CB 1.854 39.326 38.000 -0.880 0.000 1.315 6 I HN 0.525 nan 8.210 nan 0.000 0.446 7 Q N 6.987 126.855 119.800 0.112 0.000 2.274 7 Q HA 0.568 4.667 4.340 -0.402 0.000 0.256 7 Q C -0.535 175.618 176.000 0.255 0.000 0.927 7 Q CA -0.286 55.645 55.803 0.212 0.000 0.939 7 Q CB 2.232 31.103 28.738 0.221 0.000 1.201 7 Q HN 0.669 nan 8.270 nan 0.000 0.426 8 I N -2.023 118.667 120.570 0.199 0.000 2.828 8 I HA 0.826 4.754 4.170 -0.402 0.000 0.302 8 I C -0.095 176.172 176.117 0.250 0.000 1.101 8 I CA -1.238 60.206 61.300 0.241 0.000 1.031 8 I CB 2.336 40.495 38.000 0.267 0.000 1.231 8 I HN 0.453 nan 8.210 nan 0.000 0.427 9 G N 1.870 110.801 108.800 0.219 0.000 2.451 9 G HA2 0.624 4.343 3.960 -0.402 0.000 0.303 9 G HA3 0.624 4.343 3.960 -0.402 0.000 0.303 9 G C -0.485 174.562 174.900 0.244 0.000 1.166 9 G CA -0.778 44.446 45.100 0.206 0.000 0.884 9 G HN 1.074 nan 8.290 nan 0.000 0.514 10 G N 0.127 109.066 108.800 0.232 0.000 2.782 10 G HA2 0.465 4.184 3.960 -0.402 0.000 0.289 10 G HA3 0.465 4.184 3.960 -0.402 0.000 0.289 10 G C -1.012 173.925 174.900 0.060 0.000 1.463 10 G CA -0.434 44.753 45.100 0.144 0.000 1.019 10 G HN 0.403 nan 8.290 nan 0.000 0.536 11 L N 3.040 124.200 121.223 -0.106 0.000 2.270 11 L HA 0.514 4.613 4.340 -0.402 0.000 0.286 11 L C -0.711 176.088 176.870 -0.120 0.000 1.059 11 L CA -1.016 53.819 54.840 -0.009 0.000 0.839 11 L CB -0.177 41.961 42.059 0.132 0.000 1.221 11 L HN 0.337 nan 8.230 nan 0.000 0.431 12 F N 4.787 124.779 119.950 0.071 0.000 2.436 12 F HA 0.529 4.823 4.527 -0.388 0.000 0.340 12 F C -1.799 173.955 175.800 -0.077 0.000 1.113 12 F CA -2.344 55.659 58.000 0.005 0.000 1.022 12 F CB 1.340 40.290 39.000 -0.084 0.000 1.128 12 F HN 0.350 nan 8.300 nan 0.000 0.466 13 P HA 0.080 nan 4.420 nan 0.000 0.271 13 P C -0.561 176.721 177.300 -0.029 0.000 1.216 13 P CA -0.431 62.637 63.100 -0.054 0.000 0.776 13 P CB 0.444 32.029 31.700 -0.192 0.000 0.881 14 R N 2.535 123.027 120.500 -0.013 0.000 2.486 14 R HA 0.030 4.129 4.340 -0.402 0.000 0.304 14 R C 1.444 177.727 176.300 -0.028 0.000 0.913 14 R CA 1.376 57.466 56.100 -0.016 0.000 1.124 14 R CB -1.492 28.804 30.300 -0.005 0.000 0.891 14 R HN 0.955 nan 8.270 nan 0.000 0.410 15 G N 1.508 110.290 108.800 -0.029 0.000 2.179 15 G HA2 -0.350 3.369 3.960 -0.402 0.000 0.257 15 G HA3 -0.350 3.369 3.960 -0.402 0.000 0.257 15 G C 0.448 175.338 174.900 -0.017 0.000 1.010 15 G CA 0.350 45.438 45.100 -0.020 0.000 0.736 15 G HN 0.837 nan 8.290 nan 0.000 0.513 16 A N 0.191 122.990 122.820 -0.034 0.000 3.074 16 A HA 0.484 4.563 4.320 -0.402 0.000 0.251 16 A C 1.575 179.191 177.584 0.053 0.000 1.695 16 A CA 0.892 52.918 52.037 -0.019 0.000 1.343 16 A CB -0.126 18.812 19.000 -0.103 0.000 1.078 16 A HN 0.331 nan 8.150 nan 0.000 0.644 17 D N 0.266 120.705 120.400 0.065 0.000 2.137 17 D HA -0.260 4.139 4.640 -0.402 0.000 0.189 17 D C 1.811 178.231 176.300 0.201 0.000 0.998 17 D CA 1.908 55.977 54.000 0.115 0.000 0.839 17 D CB -0.216 40.640 40.800 0.093 0.000 0.962 17 D HN 0.733 nan 8.370 nan 0.000 0.446 18 Q N 0.174 120.107 119.800 0.221 0.000 2.096 18 Q HA -0.209 3.890 4.340 -0.402 0.000 0.204 18 Q C 1.899 178.133 176.000 0.389 0.000 0.982 18 Q CA 1.474 57.483 55.803 0.343 0.000 0.850 18 Q CB 0.076 29.019 28.738 0.340 0.000 0.901 18 Q HN 0.183 nan 8.270 nan 0.000 0.422 19 E N -0.421 119.976 120.200 0.329 0.000 2.085 19 E HA -0.210 3.899 4.350 -0.402 0.000 0.194 19 E C 1.540 178.431 176.600 0.486 0.000 0.994 19 E CA 1.324 57.995 56.400 0.451 0.000 0.801 19 E CB -0.400 29.619 29.700 0.531 0.000 0.743 19 E HN 0.423 nan 8.360 nan 0.000 0.453 20 Y N 0.845 121.183 120.300 0.063 0.000 2.293 20 Y HA -0.152 4.154 4.550 -0.407 0.000 0.291 20 Y C 2.242 178.249 175.900 0.179 0.000 1.137 20 Y CA 1.249 59.205 58.100 -0.240 0.000 1.202 20 Y CB -0.238 37.878 38.460 -0.574 0.000 0.990 20 Y HN -0.060 nan 8.280 nan 0.000 0.537 21 S N -0.112 115.728 115.700 0.233 0.000 2.368 21 S HA -0.150 4.078 4.470 -0.402 0.000 0.224 21 S C 2.265 177.128 174.600 0.439 0.000 1.029 21 S CA 1.017 59.415 58.200 0.330 0.000 0.988 21 S CB -0.668 62.767 63.200 0.391 0.000 0.838 21 S HN 0.600 nan 8.310 nan 0.000 0.462 22 A N 0.410 123.557 122.820 0.546 0.000 1.969 22 A HA -0.019 4.060 4.320 -0.402 0.000 0.218 22 A C 1.841 179.704 177.584 0.465 0.000 1.169 22 A CA 1.036 53.380 52.037 0.512 0.000 0.635 22 A CB -0.756 18.436 19.000 0.319 0.000 0.810 22 A HN 0.535 nan 8.150 nan 0.000 0.445 23 F N 0.655 120.735 119.950 0.216 0.000 2.075 23 F HA -0.218 4.064 4.527 -0.410 0.000 0.297 23 F C 2.496 178.326 175.800 0.049 0.000 1.113 23 F CA 2.035 60.105 58.000 0.116 0.000 1.218 23 F CB -0.072 39.023 39.000 0.158 0.000 0.984 23 F HN 0.127 nan 8.300 nan 0.000 0.472 24 R N -0.249 120.278 120.500 0.045 0.000 2.075 24 R HA -0.120 3.979 4.340 -0.402 0.000 0.232 24 R C 2.009 178.341 176.300 0.053 0.000 1.126 24 R CA 1.498 57.586 56.100 -0.020 0.000 0.963 24 R CB -0.917 29.404 30.300 0.035 0.000 0.858 24 R HN 0.225 nan 8.270 nan 0.000 0.435 25 V N 0.620 120.612 119.914 0.130 0.000 2.469 25 V HA -0.191 3.688 4.120 -0.402 0.000 0.251 25 V C 2.293 178.501 176.094 0.190 0.000 1.064 25 V CA 2.124 64.485 62.300 0.102 0.000 1.066 25 V CB -0.856 31.074 31.823 0.178 0.000 0.667 25 V HN 0.590 nan 8.190 nan 0.000 0.461 26 G N -0.863 108.070 108.800 0.220 0.000 2.394 26 G HA2 -0.191 3.527 3.960 -0.402 0.000 0.215 26 G HA3 -0.191 3.527 3.960 -0.402 0.000 0.215 26 G C 1.525 176.395 174.900 -0.050 0.000 1.165 26 G CA 0.682 45.799 45.100 0.029 0.000 0.784 26 G HN 0.300 nan 8.290 nan 0.000 0.535 27 M N 0.559 120.074 119.600 -0.142 0.000 2.106 27 M HA -0.086 4.153 4.480 -0.402 0.000 0.259 27 M C 2.665 178.927 176.300 -0.063 0.000 1.068 27 M CA 0.999 56.217 55.300 -0.136 0.000 1.100 27 M CB -1.001 31.493 32.600 -0.177 0.000 1.351 27 M HN 0.136 nan 8.290 nan 0.000 0.404 28 V N -0.131 119.749 119.914 -0.057 0.000 2.407 28 V HA -0.222 3.656 4.120 -0.402 0.000 0.245 28 V C 2.424 178.448 176.094 -0.117 0.000 1.041 28 V CA 1.747 64.012 62.300 -0.059 0.000 1.040 28 V CB -0.699 31.103 31.823 -0.035 0.000 0.671 28 V HN 0.412 nan 8.190 nan 0.000 0.455 29 Q N 0.291 119.971 119.800 -0.201 0.000 2.123 29 Q HA -0.090 4.008 4.340 -0.402 0.000 0.199 29 Q C 1.384 177.061 176.000 -0.538 0.000 0.966 29 Q CA 1.983 57.542 55.803 -0.406 0.000 0.845 29 Q CB -0.218 28.181 28.738 -0.565 0.000 0.907 29 Q HN 0.611 nan 8.270 nan 0.000 0.439 30 F N 0.471 120.358 119.950 -0.105 0.000 2.639 30 F HA 0.341 4.627 4.527 -0.401 0.000 0.302 30 F C 0.546 176.267 175.800 -0.131 0.000 1.097 30 F CA -0.243 57.686 58.000 -0.118 0.000 1.294 30 F CB -0.168 38.745 39.000 -0.145 0.000 1.027 30 F HN -0.073 nan 8.300 nan 0.000 0.550 31 S N 0.438 116.128 115.700 -0.017 0.000 2.568 31 S HA 0.404 4.633 4.470 -0.402 0.000 0.282 31 S C 0.256 174.775 174.600 -0.135 0.000 1.338 31 S CA -0.132 58.020 58.200 -0.079 0.000 1.045 31 S CB 0.875 64.034 63.200 -0.069 0.000 0.873 31 S HN 0.309 nan 8.310 nan 0.000 0.516 32 T N -1.477 112.928 114.554 -0.249 0.000 2.901 32 T HA 0.532 4.641 4.350 -0.402 0.000 0.293 32 T C 1.061 175.627 174.700 -0.224 0.000 1.084 32 T CA -0.297 61.650 62.100 -0.257 0.000 1.008 32 T CB 1.230 69.876 68.868 -0.369 0.000 1.170 32 T HN 0.781 nan 8.240 nan 0.000 0.509 33 S N -0.043 115.567 115.700 -0.150 0.000 2.447 33 S HA -0.123 4.105 4.470 -0.402 0.000 0.233 33 S C 1.633 176.170 174.600 -0.105 0.000 1.006 33 S CA 1.040 59.180 58.200 -0.099 0.000 0.957 33 S CB -0.673 62.489 63.200 -0.062 0.000 0.773 33 S HN 0.859 nan 8.310 nan 0.000 0.507 34 E N 1.143 121.240 120.200 -0.172 0.000 2.058 34 E HA -0.085 4.024 4.350 -0.402 0.000 0.194 34 E C 0.143 176.744 176.600 0.000 0.000 0.997 34 E CA 1.148 57.482 56.400 -0.110 0.000 0.801 34 E CB 0.052 29.654 29.700 -0.163 0.000 0.746 34 E HN 0.741 nan 8.360 nan 0.000 0.450 35 F N -3.653 116.283 119.950 -0.023 0.000 2.719 35 F HA 0.650 4.940 4.527 -0.395 0.000 0.309 35 F C -0.743 175.029 175.800 -0.045 0.000 1.138 35 F CA -0.976 56.998 58.000 -0.044 0.000 0.943 35 F CB 0.589 39.545 39.000 -0.073 0.000 1.304 35 F HN -0.203 nan 8.300 nan 0.000 0.445 36 R N 1.911 122.560 120.500 0.250 0.000 2.393 36 R HA 0.782 4.881 4.340 -0.402 0.000 0.310 36 R C -1.263 175.144 176.300 0.180 0.000 0.968 36 R CA -0.803 55.390 56.100 0.155 0.000 0.867 36 R CB 0.938 31.281 30.300 0.072 0.000 1.124 36 R HN 0.902 nan 8.270 nan 0.000 0.450 37 L N 2.593 123.912 121.223 0.160 0.000 2.361 37 L HA 0.305 4.404 4.340 -0.402 0.000 0.278 37 L C -0.112 176.798 176.870 0.068 0.000 1.113 37 L CA -0.277 54.605 54.840 0.070 0.000 0.849 37 L CB 1.656 43.760 42.059 0.075 0.000 1.155 37 L HN 0.756 nan 8.230 nan 0.000 0.452 38 T N 4.335 118.927 114.554 0.065 0.000 2.947 38 T HA 0.349 4.457 4.350 -0.402 0.000 0.337 38 T C -2.459 172.340 174.700 0.165 0.000 1.139 38 T CA -1.427 60.737 62.100 0.107 0.000 0.992 38 T CB 1.025 69.948 68.868 0.091 0.000 1.043 38 T HN 0.287 nan 8.240 nan 0.000 0.498 39 P HA 0.262 nan 4.420 nan 0.000 0.288 39 P C -0.727 176.759 177.300 0.309 0.000 1.267 39 P CA -0.548 62.744 63.100 0.320 0.000 0.815 39 P CB 0.669 32.655 31.700 0.477 0.000 0.989 40 H N 3.896 123.093 119.070 0.213 0.000 2.638 40 H HA 0.307 4.618 4.556 -0.408 0.000 0.317 40 H C -0.787 174.651 175.328 0.184 0.000 1.006 40 H CA -0.608 55.541 56.048 0.169 0.000 1.222 40 H CB 0.726 30.551 29.762 0.105 0.000 1.419 40 H HN 0.196 nan 8.280 nan 0.000 0.489 41 I N 4.720 125.254 120.570 -0.061 0.000 2.395 41 I HA 0.127 4.056 4.170 -0.402 0.000 0.289 41 I C 0.407 176.529 176.117 0.008 0.000 1.023 41 I CA -0.351 60.987 61.300 0.063 0.000 1.350 41 I CB 1.008 39.008 38.000 0.000 0.000 1.409 41 I HN 0.526 nan 8.210 nan 0.000 0.507 42 D N 5.568 126.039 120.400 0.118 0.000 2.362 42 D HA 0.331 4.730 4.640 -0.402 0.000 0.247 42 D C -0.452 175.900 176.300 0.087 0.000 1.050 42 D CA -0.416 53.640 54.000 0.093 0.000 0.839 42 D CB 1.593 42.468 40.800 0.125 0.000 1.283 42 D HN 0.414 nan 8.370 nan 0.000 0.477 43 N N 1.403 120.125 118.700 0.036 0.000 2.408 43 N HA 0.591 5.090 4.740 -0.402 0.000 0.280 43 N C -0.578 174.954 175.510 0.037 0.000 1.002 43 N CA -0.528 52.539 53.050 0.028 0.000 0.907 43 N CB 1.557 40.023 38.487 -0.035 0.000 1.161 43 N HN 0.320 nan 8.380 nan 0.000 0.488 44 L N -1.625 119.626 121.223 0.046 0.000 2.600 44 L HA 0.608 4.706 4.340 -0.402 0.000 0.257 44 L C -0.876 176.019 176.870 0.041 0.000 1.048 44 L CA -1.068 53.800 54.840 0.046 0.000 0.869 44 L CB 1.842 43.935 42.059 0.056 0.000 1.482 44 L HN 0.306 nan 8.230 nan 0.000 0.408 45 E N 0.428 120.655 120.200 0.045 0.000 2.052 45 E HA 0.224 4.333 4.350 -0.402 0.000 0.283 45 E C 0.180 176.811 176.600 0.052 0.000 1.071 45 E CA -0.363 56.063 56.400 0.043 0.000 0.851 45 E CB 1.663 31.390 29.700 0.044 0.000 1.066 45 E HN 0.605 nan 8.360 nan 0.000 0.396 46 V N 4.568 124.516 119.914 0.057 0.000 2.548 46 V HA -0.207 3.672 4.120 -0.402 0.000 0.249 46 V C 1.993 178.134 176.094 0.079 0.000 1.055 46 V CA 2.047 64.394 62.300 0.078 0.000 1.065 46 V CB -0.278 31.607 31.823 0.103 0.000 0.681 46 V HN 0.805 nan 8.190 nan 0.000 0.462 47 A N -0.132 122.732 122.820 0.072 0.000 2.172 47 A HA -0.112 3.967 4.320 -0.402 0.000 0.216 47 A C 1.412 179.028 177.584 0.053 0.000 1.154 47 A CA 0.867 52.945 52.037 0.068 0.000 0.701 47 A CB -0.500 18.535 19.000 0.058 0.000 0.789 47 A HN 0.532 nan 8.150 nan 0.000 0.465 48 N N 0.327 119.059 118.700 0.053 0.000 2.469 48 N HA 0.186 4.685 4.740 -0.402 0.000 0.239 48 N C 0.514 176.058 175.510 0.055 0.000 1.053 48 N CA 0.199 53.286 53.050 0.063 0.000 0.937 48 N CB 0.898 39.432 38.487 0.079 0.000 1.163 48 N HN 0.135 nan 8.380 nan 0.000 0.509 49 S N 3.075 118.801 115.700 0.044 0.000 2.359 49 S HA -0.148 4.081 4.470 -0.402 0.000 0.224 49 S C 1.474 176.070 174.600 -0.008 0.000 1.035 49 S CA 0.848 59.044 58.200 -0.006 0.000 1.018 49 S CB -0.357 62.840 63.200 -0.005 0.000 0.876 49 S HN 0.688 nan 8.310 nan 0.000 0.448 50 F N 2.354 122.267 119.950 -0.061 0.000 2.063 50 F HA -0.271 4.024 4.527 -0.387 0.000 0.298 50 F C 2.299 178.069 175.800 -0.050 0.000 1.109 50 F CA 1.557 59.525 58.000 -0.053 0.000 1.212 50 F CB -0.773 38.212 39.000 -0.024 0.000 0.973 50 F HN 0.199 nan 8.300 nan 0.000 0.480 51 A N -0.686 122.190 122.820 0.093 0.000 1.969 51 A HA -0.075 4.003 4.320 -0.402 0.000 0.218 51 A C 2.281 179.818 177.584 -0.079 0.000 1.169 51 A CA 1.619 53.662 52.037 0.010 0.000 0.635 51 A CB -1.252 17.815 19.000 0.112 0.000 0.810 51 A HN 0.303 nan 8.150 nan 0.000 0.445 52 V N -0.357 119.507 119.914 -0.083 0.000 2.427 52 V HA -0.191 3.688 4.120 -0.402 0.000 0.248 52 V C 2.734 178.703 176.094 -0.208 0.000 1.051 52 V CA 2.382 64.621 62.300 -0.103 0.000 1.048 52 V CB -1.035 30.721 31.823 -0.112 0.000 0.666 52 V HN 0.606 nan 8.190 nan 0.000 0.456 53 T N 0.227 114.565 114.554 -0.360 0.000 2.652 53 T HA -0.218 3.890 4.350 -0.402 0.000 0.267 53 T C 1.905 176.408 174.700 -0.329 0.000 1.039 53 T CA 1.894 63.675 62.100 -0.532 0.000 1.153 53 T CB -0.433 68.099 68.868 -0.560 0.000 0.863 53 T HN 0.395 nan 8.240 nan 0.000 0.428 54 N N 1.284 119.760 118.700 -0.374 0.000 2.069 54 N HA -0.062 4.436 4.740 -0.402 0.000 0.191 54 N C 1.980 177.446 175.510 -0.075 0.000 1.031 54 N CA 1.661 54.558 53.050 -0.255 0.000 0.852 54 N CB -0.635 37.650 38.487 -0.336 0.000 1.018 54 N HN 0.393 nan 8.380 nan 0.000 0.423 55 A N 0.028 122.824 122.820 -0.040 0.000 1.865 55 A HA -0.162 3.916 4.320 -0.402 0.000 0.217 55 A C 2.305 179.939 177.584 0.084 0.000 1.191 55 A CA 1.503 53.564 52.037 0.040 0.000 0.623 55 A CB -1.351 17.686 19.000 0.061 0.000 0.826 55 A HN 0.445 nan 8.150 nan 0.000 0.444 56 F N 0.475 120.385 119.950 -0.067 0.000 2.046 56 F HA -0.300 4.372 4.527 0.242 0.000 0.297 56 F C 2.583 178.402 175.800 0.033 0.000 1.123 56 F CA 2.121 60.102 58.000 -0.031 0.000 1.199 56 F CB -0.542 38.359 39.000 -0.163 0.000 0.972 56 F HN 0.317 nan 8.300 nan 0.000 0.474 57 c N -0.504 118.301 118.600 0.341 0.000 2.413 57 c HA -0.191 4.138 4.570 -0.402 0.000 0.277 57 c C 3.192 177.393 174.090 0.185 0.000 1.265 57 c CA 1.506 58.020 56.329 0.308 0.000 1.752 57 c CB -1.504 41.125 42.510 0.197 0.000 1.998 57 c HN 0.690 nan 8.230 nan 0.000 0.489 58 S N -0.296 115.455 115.700 0.085 0.000 2.382 58 S HA -0.175 4.054 4.470 -0.402 0.000 0.228 58 S C 2.025 176.616 174.600 -0.015 0.000 1.027 58 S CA 1.400 59.616 58.200 0.026 0.000 0.991 58 S CB -0.224 62.985 63.200 0.014 0.000 0.823 58 S HN 0.664 nan 8.310 nan 0.000 0.469 59 Q N -0.569 119.218 119.800 -0.021 0.000 2.096 59 Q HA -0.031 4.068 4.340 -0.402 0.000 0.197 59 Q C 1.896 177.850 176.000 -0.078 0.000 0.964 59 Q CA 1.076 56.836 55.803 -0.072 0.000 0.838 59 Q CB -0.474 28.192 28.738 -0.120 0.000 0.906 59 Q HN 0.738 nan 8.270 nan 0.000 0.444 60 F N 1.688 121.517 119.950 -0.201 0.000 2.186 60 F HA -0.080 4.141 4.527 -0.511 0.000 0.299 60 F C 2.163 177.905 175.800 -0.096 0.000 1.090 60 F CA 1.117 59.025 58.000 -0.153 0.000 1.307 60 F CB -0.102 38.864 39.000 -0.058 0.000 1.019 60 F HN -0.129 nan 8.300 nan 0.000 0.489 61 S N 0.162 115.790 115.700 -0.120 0.000 2.469 61 S HA -0.083 4.146 4.470 -0.402 0.000 0.238 61 S C 1.653 176.113 174.600 -0.234 0.000 0.998 61 S CA 0.559 58.637 58.200 -0.204 0.000 0.957 61 S CB -0.304 62.874 63.200 -0.036 0.000 0.764 61 S HN 0.266 nan 8.310 nan 0.000 0.514 62 R N 0.105 120.474 120.500 -0.218 0.000 2.393 62 R HA 0.237 4.335 4.340 -0.402 0.000 0.244 62 R C 1.271 177.432 176.300 -0.232 0.000 0.920 62 R CA 0.380 56.361 56.100 -0.199 0.000 1.076 62 R CB -0.307 29.883 30.300 -0.185 0.000 1.119 62 R HN 0.410 nan 8.270 nan 0.000 0.524 63 G N 1.381 109.981 108.800 -0.334 0.000 2.160 63 G HA2 -0.282 3.437 3.960 -0.402 0.000 0.244 63 G HA3 -0.282 3.437 3.960 -0.402 0.000 0.244 63 G C 0.332 174.931 174.900 -0.502 0.000 1.022 63 G CA 0.441 45.291 45.100 -0.417 0.000 0.741 63 G HN 0.277 nan 8.290 nan 0.000 0.508 64 V N -2.347 117.383 119.914 -0.307 0.000 2.715 64 V HA 0.582 4.461 4.120 -0.402 0.000 0.299 64 V C 1.354 177.319 176.094 -0.215 0.000 1.054 64 V CA 0.192 62.375 62.300 -0.194 0.000 1.077 64 V CB 0.513 32.330 31.823 -0.010 0.000 0.972 64 V HN 0.257 nan 8.190 nan 0.000 0.484 65 Y N 3.278 123.631 120.300 0.088 0.000 2.397 65 Y HA 0.605 4.919 4.550 -0.393 0.000 0.292 65 Y C 1.332 177.367 175.900 0.224 0.000 1.115 65 Y CA 0.802 59.002 58.100 0.167 0.000 1.208 65 Y CB 0.091 38.676 38.460 0.208 0.000 1.046 65 Y HN 0.970 nan 8.280 nan 0.000 0.552 66 A N 0.121 123.170 122.820 0.383 0.000 2.488 66 A HA 0.679 4.758 4.320 -0.402 0.000 0.298 66 A C -1.392 176.323 177.584 0.219 0.000 1.044 66 A CA -0.548 51.674 52.037 0.309 0.000 0.693 66 A CB 0.822 20.056 19.000 0.390 0.000 1.272 66 A HN 0.137 nan 8.150 nan 0.000 0.402 67 I N 1.976 122.641 120.570 0.157 0.000 2.362 67 I HA 0.351 4.280 4.170 -0.402 0.000 0.289 67 I C -0.897 175.144 176.117 -0.127 0.000 0.994 67 I CA -0.385 60.965 61.300 0.083 0.000 1.158 67 I CB 1.555 39.630 38.000 0.125 0.000 1.315 67 I HN 0.675 nan 8.210 nan 0.000 0.451 68 F N 6.483 126.291 119.950 -0.237 0.000 2.405 68 F HA 0.789 5.068 4.527 -0.413 0.000 0.355 68 F C 0.352 175.739 175.800 -0.689 0.000 1.121 68 F CA 0.032 57.750 58.000 -0.469 0.000 1.112 68 F CB 0.819 39.740 39.000 -0.132 0.000 1.126 68 F HN 0.476 nan 8.300 nan 0.000 0.481 69 G N 4.212 111.878 108.800 -1.890 0.000 2.570 69 G HA2 0.481 4.200 3.960 -0.402 0.000 0.310 69 G HA3 0.481 4.200 3.960 -0.402 0.000 0.310 69 G C -2.162 172.105 174.900 -1.055 0.000 1.266 69 G CA -0.781 43.589 45.100 -1.218 0.000 0.825 69 G HN 0.432 nan 8.290 nan 0.000 0.483 70 F N -0.011 119.824 119.950 -0.191 0.000 2.577 70 F HA 0.779 5.065 4.527 -0.401 0.000 0.318 70 F C -0.228 175.585 175.800 0.022 0.000 1.065 70 F CA -0.668 57.225 58.000 -0.179 0.000 0.929 70 F CB 2.371 41.252 39.000 -0.198 0.000 1.237 70 F HN 0.670 nan 8.300 nan 0.000 0.468 71 Y N -0.924 119.489 120.300 0.188 0.000 2.669 71 Y HA 0.816 5.117 4.550 -0.416 0.000 0.335 71 Y C -1.331 174.662 175.900 0.156 0.000 1.116 71 Y CA -1.606 56.536 58.100 0.070 0.000 1.081 71 Y CB 0.872 39.261 38.460 -0.117 0.000 1.297 71 Y HN 0.541 nan 8.280 nan 0.000 0.484 72 D N -1.048 119.630 120.400 0.462 0.000 2.758 72 D HA 0.194 4.593 4.640 -0.402 0.000 0.279 72 D C 0.523 177.135 176.300 0.519 0.000 1.111 72 D CA -0.699 53.624 54.000 0.538 0.000 1.109 72 D CB 0.983 41.961 40.800 0.296 0.000 1.428 72 D HN 0.730 nan 8.370 nan 0.000 0.586 73 K N 0.147 120.806 120.400 0.431 0.000 2.160 73 K HA -0.200 3.878 4.320 -0.402 0.000 0.206 73 K C 1.320 178.015 176.600 0.158 0.000 1.047 73 K CA 1.161 57.619 56.287 0.285 0.000 0.930 73 K CB -0.174 32.374 32.500 0.080 0.000 0.720 73 K HN 0.242 nan 8.250 nan 0.000 0.450 74 K N 0.628 121.101 120.400 0.121 0.000 2.305 74 K HA 0.002 4.081 4.320 -0.402 0.000 0.199 74 K C 1.863 178.479 176.600 0.026 0.000 1.047 74 K CA 1.253 57.576 56.287 0.060 0.000 0.976 74 K CB 0.268 32.801 32.500 0.054 0.000 0.765 74 K HN 0.395 nan 8.250 nan 0.000 0.474 75 S N -0.663 115.056 115.700 0.032 0.000 2.559 75 S HA 0.035 4.264 4.470 -0.402 0.000 0.226 75 S C 1.677 176.172 174.600 -0.174 0.000 1.000 75 S CA -0.274 57.897 58.200 -0.048 0.000 0.948 75 S CB 0.401 63.595 63.200 -0.011 0.000 0.870 75 S HN 0.024 nan 8.310 nan 0.000 0.497 76 V N 3.390 123.170 119.914 -0.224 0.000 2.287 76 V HA -0.209 3.669 4.120 -0.402 0.000 0.248 76 V C 2.124 177.907 176.094 -0.518 0.000 1.053 76 V CA 2.292 64.218 62.300 -0.624 0.000 1.027 76 V CB -0.874 30.508 31.823 -0.734 0.000 0.646 76 V HN 0.562 nan 8.190 nan 0.000 0.447 77 N N -0.339 118.172 118.700 -0.315 0.000 2.348 77 N HA -0.134 4.364 4.740 -0.402 0.000 0.185 77 N C 1.721 177.094 175.510 -0.228 0.000 1.019 77 N CA 1.924 54.822 53.050 -0.255 0.000 0.880 77 N CB -0.285 38.117 38.487 -0.142 0.000 0.965 77 N HN 0.565 nan 8.380 nan 0.000 0.437 78 T N 1.998 116.400 114.554 -0.253 0.000 2.698 78 T HA 0.008 4.117 4.350 -0.402 0.000 0.260 78 T C 2.020 176.481 174.700 -0.399 0.000 1.044 78 T CA 0.269 62.200 62.100 -0.282 0.000 1.149 78 T CB 0.004 68.656 68.868 -0.360 0.000 0.864 78 T HN 0.028 nan 8.240 nan 0.000 0.419 79 I N 2.508 122.776 120.570 -0.504 0.000 2.143 79 I HA -0.228 3.701 4.170 -0.402 0.000 0.245 79 I C 2.941 178.793 176.117 -0.441 0.000 1.068 79 I CA 2.197 63.139 61.300 -0.597 0.000 1.326 79 I CB -1.879 35.664 38.000 -0.762 0.000 1.028 79 I HN 0.474 nan 8.210 nan 0.000 0.412 80 T N -2.962 111.348 114.554 -0.406 0.000 2.812 80 T HA -0.106 4.003 4.350 -0.402 0.000 0.264 80 T C 2.146 176.743 174.700 -0.172 0.000 1.042 80 T CA 1.496 63.414 62.100 -0.304 0.000 1.140 80 T CB -0.639 67.928 68.868 -0.501 0.000 0.870 80 T HN 0.217 nan 8.240 nan 0.000 0.445 81 S N 0.247 115.854 115.700 -0.156 0.000 2.356 81 S HA -0.002 4.227 4.470 -0.402 0.000 0.223 81 S C 1.686 176.193 174.600 -0.154 0.000 1.032 81 S CA 1.019 59.154 58.200 -0.108 0.000 1.005 81 S CB -0.763 62.396 63.200 -0.067 0.000 0.867 81 S HN 0.562 nan 8.310 nan 0.000 0.449 82 F N 0.914 120.610 119.950 -0.422 0.000 2.113 82 F HA -0.096 4.171 4.527 -0.434 0.000 0.297 82 F C 2.894 178.429 175.800 -0.441 0.000 1.103 82 F CA 0.956 58.621 58.000 -0.557 0.000 1.248 82 F CB -0.603 37.785 39.000 -1.020 0.000 0.999 82 F HN 0.302 nan 8.300 nan 0.000 0.475 83 C N 0.038 119.236 119.300 -0.170 0.000 2.413 83 C HA -0.170 4.049 4.460 -0.402 0.000 0.276 83 C C 3.060 177.980 174.990 -0.116 0.000 1.248 83 C CA 1.515 60.546 59.018 0.022 0.000 1.742 83 C CB -1.698 26.122 27.740 0.133 0.000 2.017 83 C HN 0.678 nan 8.230 nan 0.000 0.481 84 G N -1.064 107.694 108.800 -0.070 0.000 2.448 84 G HA2 -0.098 3.621 3.960 -0.402 0.000 0.218 84 G HA3 -0.098 3.621 3.960 -0.402 0.000 0.218 84 G C 1.687 176.537 174.900 -0.084 0.000 1.135 84 G CA 1.432 46.519 45.100 -0.023 0.000 0.784 84 G HN 0.509 nan 8.290 nan 0.000 0.543 85 T N 1.125 115.587 114.554 -0.153 0.000 2.770 85 T HA 0.080 4.189 4.350 -0.402 0.000 0.258 85 T C 2.197 176.771 174.700 -0.210 0.000 1.039 85 T CA 0.442 62.432 62.100 -0.183 0.000 1.143 85 T CB -0.129 68.551 68.868 -0.313 0.000 0.866 85 T HN 0.110 nan 8.240 nan 0.000 0.428 86 L N -0.116 120.955 121.223 -0.253 0.000 2.558 86 L HA 0.221 4.320 4.340 -0.402 0.000 0.225 86 L C 0.378 177.149 176.870 -0.165 0.000 1.128 86 L CA 0.574 55.263 54.840 -0.252 0.000 0.868 86 L CB -0.625 41.219 42.059 -0.359 0.000 1.006 86 L HN 0.571 nan 8.230 nan 0.000 0.454 87 H N -1.302 117.377 119.070 -0.651 0.000 2.903 87 H HA -0.110 4.196 4.556 -0.417 0.000 0.285 87 H C -0.194 174.750 175.328 -0.639 0.000 1.231 87 H CA -0.312 54.967 56.048 -1.281 0.000 1.135 87 H CB -1.385 28.078 29.762 -0.499 0.000 1.328 87 H HN 0.106 nan 8.280 nan 0.000 0.388 88 V N 1.075 120.883 119.914 -0.177 0.000 2.539 88 V HA 0.253 4.132 4.120 -0.402 0.000 0.292 88 V C 0.680 176.981 176.094 0.346 0.000 1.045 88 V CA -0.248 62.164 62.300 0.186 0.000 0.945 88 V CB 1.946 33.925 31.823 0.260 0.000 0.993 88 V HN 0.202 nan 8.190 nan 0.000 0.464 89 S N 3.831 119.763 115.700 0.387 0.000 2.480 89 S HA 0.572 4.801 4.470 -0.402 0.000 0.286 89 S C -0.755 174.048 174.600 0.337 0.000 1.180 89 S CA -0.238 58.185 58.200 0.372 0.000 1.075 89 S CB 0.596 63.937 63.200 0.235 0.000 0.996 89 S HN 0.531 nan 8.310 nan 0.000 0.487 90 F N 3.961 124.001 119.950 0.150 0.000 2.402 90 F HA 0.570 4.803 4.527 -0.490 0.000 0.355 90 F C -0.955 174.849 175.800 0.008 0.000 1.123 90 F CA -1.051 57.002 58.000 0.088 0.000 1.021 90 F CB 0.386 39.453 39.000 0.112 0.000 1.160 90 F HN 0.346 nan 8.300 nan 0.000 0.451 91 I N 4.770 125.141 120.570 -0.332 0.000 2.336 91 I HA 0.444 4.372 4.170 -0.402 0.000 0.292 91 I C 0.056 175.823 176.117 -0.584 0.000 0.991 91 I CA -0.120 61.032 61.300 -0.246 0.000 1.227 91 I CB 1.740 39.736 38.000 -0.006 0.000 1.366 91 I HN 0.532 nan 8.210 nan 0.000 0.466 92 T N 6.478 120.777 114.554 -0.425 0.000 2.993 92 T HA 0.487 4.595 4.350 -0.402 0.000 0.312 92 T C -2.469 171.964 174.700 -0.446 0.000 1.115 92 T CA -1.472 60.215 62.100 -0.689 0.000 1.027 92 T CB 1.899 70.507 68.868 -0.434 0.000 1.116 92 T HN 0.254 nan 8.240 nan 0.000 0.464 93 P HA 0.230 nan 4.420 nan 0.000 0.249 93 P C 0.108 177.271 177.300 -0.228 0.000 1.229 93 P CA 0.010 62.939 63.100 -0.285 0.000 0.788 93 P CB 0.167 31.750 31.700 -0.194 0.000 1.072 94 S N 0.712 116.149 115.700 -0.439 0.000 2.617 94 S HA 0.304 4.532 4.470 -0.402 0.000 0.259 94 S C 0.315 174.808 174.600 -0.179 0.000 1.301 94 S CA -0.641 57.346 58.200 -0.354 0.000 0.984 94 S CB -0.276 62.380 63.200 -0.907 0.000 0.954 94 S HN 0.221 nan 8.310 nan 0.000 0.572 95 F N 0.798 120.742 119.950 -0.009 0.000 2.629 95 F HA 0.356 4.648 4.527 -0.392 0.000 0.377 95 F C -2.641 173.274 175.800 0.190 0.000 1.101 95 F CA -2.163 55.907 58.000 0.118 0.000 1.301 95 F CB -0.952 38.141 39.000 0.154 0.000 1.062 95 F HN 0.159 nan 8.300 nan 0.000 0.583 96 P HA 0.147 nan 4.420 nan 0.000 0.281 96 P C -0.346 177.079 177.300 0.209 0.000 1.252 96 P CA -0.420 62.769 63.100 0.149 0.000 0.778 96 P CB 1.045 32.832 31.700 0.145 0.000 0.895 97 T N 0.255 114.879 114.554 0.117 0.000 2.919 97 T HA 0.146 4.255 4.350 -0.402 0.000 0.302 97 T C 0.037 174.862 174.700 0.209 0.000 1.031 97 T CA -0.657 61.539 62.100 0.160 0.000 1.127 97 T CB -0.074 68.864 68.868 0.116 0.000 0.952 97 T HN 0.243 nan 8.240 nan 0.000 0.540 98 D N 1.550 122.081 120.400 0.219 0.000 2.362 98 D HA 0.491 4.890 4.640 -0.402 0.000 0.242 98 D C 1.104 177.481 176.300 0.127 0.000 1.132 98 D CA 0.713 54.805 54.000 0.154 0.000 0.907 98 D CB 0.119 41.000 40.800 0.135 0.000 1.195 98 D HN 1.184 nan 8.370 nan 0.000 0.429 99 G N 0.611 109.434 108.800 0.038 0.000 2.801 99 G HA2 -0.060 3.658 3.960 -0.402 0.000 0.686 99 G HA3 -0.060 3.658 3.960 -0.402 0.000 0.686 99 G C 0.150 174.896 174.900 -0.258 0.000 1.507 99 G CA -0.208 44.840 45.100 -0.086 0.000 0.980 99 G HN 0.855 nan 8.290 nan 0.000 0.589 100 T N -0.355 113.987 114.554 -0.354 0.000 2.907 100 T HA 0.586 4.694 4.350 -0.402 0.000 0.298 100 T C -0.063 174.253 174.700 -0.640 0.000 1.017 100 T CA 0.042 61.947 62.100 -0.324 0.000 1.118 100 T CB 1.049 69.808 68.868 -0.182 0.000 0.948 100 T HN 1.001 nan 8.240 nan 0.000 0.531 101 H N 2.630 121.698 119.070 -0.003 0.000 3.224 101 H HA 0.323 4.639 4.556 -0.401 0.000 0.331 101 H C -2.818 172.516 175.328 0.010 0.000 1.002 101 H CA -1.481 54.567 56.048 -0.001 0.000 1.473 101 H CB 1.571 31.320 29.762 -0.021 0.000 1.830 101 H HN 0.523 nan 8.280 nan 0.000 0.485 102 P HA 0.030 nan 4.420 nan 0.000 0.265 102 P C 0.033 177.493 177.300 0.266 0.000 1.193 102 P CA 0.186 63.346 63.100 0.100 0.000 0.765 102 P CB 0.238 32.073 31.700 0.226 0.000 0.823 103 F N -0.943 118.999 119.950 -0.013 0.000 2.840 103 F HA -0.202 4.086 4.527 -0.399 0.000 0.310 103 F C 0.082 175.918 175.800 0.059 0.000 0.688 103 F CA 0.304 58.312 58.000 0.013 0.000 1.286 103 F CB -1.952 37.068 39.000 0.034 0.000 1.612 103 F HN 0.022 nan 8.300 nan 0.000 0.335 104 V N 2.821 122.827 119.914 0.153 0.000 2.417 104 V HA 0.488 4.367 4.120 -0.402 0.000 0.291 104 V C 0.351 176.459 176.094 0.024 0.000 1.024 104 V CA -0.830 61.558 62.300 0.147 0.000 0.861 104 V CB 2.094 33.999 31.823 0.137 0.000 0.985 104 V HN 0.008 nan 8.190 nan 0.000 0.436 105 I N 4.295 124.847 120.570 -0.030 0.000 2.354 105 I HA 0.397 4.326 4.170 -0.402 0.000 0.286 105 I C -0.016 176.030 176.117 -0.119 0.000 1.007 105 I CA -0.642 60.520 61.300 -0.230 0.000 1.167 105 I CB 1.332 39.087 38.000 -0.409 0.000 1.320 105 I HN 0.672 nan 8.210 nan 0.000 0.458 106 Q N 5.546 125.335 119.800 -0.019 0.000 2.441 106 Q HA 0.303 4.402 4.340 -0.402 0.000 0.234 106 Q C 1.057 177.194 176.000 0.229 0.000 1.078 106 Q CA -0.231 55.631 55.803 0.097 0.000 0.907 106 Q CB 1.083 29.897 28.738 0.126 0.000 1.269 106 Q HN 0.439 nan 8.270 nan 0.000 0.502 107 M N 0.467 120.167 119.600 0.166 0.000 2.346 107 M HA -0.131 4.108 4.480 -0.402 0.000 0.263 107 M C 0.641 177.008 176.300 0.112 0.000 1.064 107 M CA 1.267 56.689 55.300 0.203 0.000 1.083 107 M CB -0.389 32.294 32.600 0.138 0.000 1.399 107 M HN 0.399 nan 8.290 nan 0.000 0.435 108 R N 1.616 122.161 120.500 0.074 0.000 2.221 108 R HA 0.257 4.355 4.340 -0.402 0.000 0.327 108 R C -2.433 173.832 176.300 -0.057 0.000 1.033 108 R CA -1.676 54.449 56.100 0.041 0.000 0.887 108 R CB 0.938 31.299 30.300 0.101 0.000 1.057 108 R HN -0.063 nan 8.270 nan 0.000 0.455 109 P HA -0.012 nan 4.420 nan 0.000 0.271 109 P C -0.766 176.339 177.300 -0.326 0.000 1.218 109 P CA -0.234 62.525 63.100 -0.569 0.000 0.780 109 P CB 0.613 31.617 31.700 -1.159 0.000 0.901 110 D N 1.339 121.625 120.400 -0.191 0.000 2.361 110 D HA 0.036 4.435 4.640 -0.402 0.000 0.239 110 D C 0.346 176.568 176.300 -0.130 0.000 1.200 110 D CA 0.168 54.138 54.000 -0.049 0.000 0.915 110 D CB 0.540 41.383 40.800 0.072 0.000 1.170 110 D HN 0.198 nan 8.370 nan 0.000 0.444 111 L N 0.839 121.953 121.223 -0.181 0.000 3.284 111 L HA 0.255 4.354 4.340 -0.402 0.000 0.294 111 L C 1.559 178.176 176.870 -0.421 0.000 1.183 111 L CA 0.112 54.730 54.840 -0.370 0.000 1.056 111 L CB -0.098 41.718 42.059 -0.404 0.000 1.513 111 L HN 0.326 nan 8.230 nan 0.000 0.601 112 K N 0.337 120.591 120.400 -0.242 0.000 2.173 112 K HA -0.094 3.985 4.320 -0.402 0.000 0.207 112 K C 1.768 178.208 176.600 -0.266 0.000 1.046 112 K CA 1.589 57.761 56.287 -0.191 0.000 0.929 112 K CB -0.428 32.025 32.500 -0.077 0.000 0.720 112 K HN 0.564 nan 8.250 nan 0.000 0.453 113 G N 1.222 109.780 108.800 -0.404 0.000 2.425 113 G HA2 -0.153 3.566 3.960 -0.402 0.000 0.213 113 G HA3 -0.153 3.566 3.960 -0.402 0.000 0.213 113 G C 1.695 176.019 174.900 -0.960 0.000 1.201 113 G CA 0.713 45.528 45.100 -0.475 0.000 0.799 113 G HN 0.316 nan 8.290 nan 0.000 0.534 114 A N 0.514 122.147 122.820 -1.980 0.000 1.940 114 A HA -0.133 3.946 4.320 -0.402 0.000 0.221 114 A C 2.394 179.619 177.584 -0.598 0.000 1.190 114 A CA 2.102 53.142 52.037 -1.661 0.000 0.647 114 A CB -0.557 17.838 19.000 -1.009 0.000 0.821 114 A HN 0.546 nan 8.150 nan 0.000 0.457 115 L N -0.508 120.408 121.223 -0.513 0.000 2.005 115 L HA -0.060 4.038 4.340 -0.402 0.000 0.207 115 L C 2.296 179.109 176.870 -0.095 0.000 1.072 115 L CA 1.824 56.542 54.840 -0.203 0.000 0.744 115 L CB -0.533 41.387 42.059 -0.231 0.000 0.895 115 L HN 0.389 nan 8.230 nan 0.000 0.433 116 L N -0.759 120.416 121.223 -0.081 0.000 2.127 116 L HA -0.210 3.889 4.340 -0.402 0.000 0.211 116 L C 2.436 179.358 176.870 0.086 0.000 1.089 116 L CA 1.310 56.194 54.840 0.072 0.000 0.757 116 L CB -0.671 41.446 42.059 0.097 0.000 0.899 116 L HN 0.279 nan 8.230 nan 0.000 0.434 117 S N -0.286 115.422 115.700 0.013 0.000 2.371 117 S HA -0.116 4.113 4.470 -0.402 0.000 0.224 117 S C 1.832 176.415 174.600 -0.028 0.000 1.029 117 S CA 0.739 58.979 58.200 0.067 0.000 0.978 117 S CB -0.244 63.071 63.200 0.192 0.000 0.833 117 S HN 0.206 nan 8.310 nan 0.000 0.466 118 L N 1.985 123.144 121.223 -0.107 0.000 2.079 118 L HA 0.017 4.116 4.340 -0.402 0.000 0.210 118 L C 1.810 178.470 176.870 -0.351 0.000 1.081 118 L CA 1.422 56.117 54.840 -0.241 0.000 0.752 118 L CB -0.763 41.202 42.059 -0.157 0.000 0.896 118 L HN 0.295 nan 8.230 nan 0.000 0.433 119 I N -0.950 119.431 120.570 -0.316 0.000 2.163 119 I HA -0.271 3.657 4.170 -0.402 0.000 0.240 119 I C 2.403 178.326 176.117 -0.324 0.000 1.081 119 I CA 1.224 62.215 61.300 -0.516 0.000 1.353 119 I CB -0.340 37.352 38.000 -0.515 0.000 1.054 119 I HN 0.280 nan 8.210 nan 0.000 0.407 120 E N 0.016 120.184 120.200 -0.053 0.000 2.085 120 E HA -0.284 3.824 4.350 -0.402 0.000 0.194 120 E C 2.086 178.696 176.600 0.016 0.000 0.994 120 E CA 1.614 58.063 56.400 0.082 0.000 0.801 120 E CB -0.263 29.556 29.700 0.198 0.000 0.743 120 E HN 0.525 nan 8.360 nan 0.000 0.453 121 Y N 0.476 120.655 120.300 -0.201 0.000 2.053 121 Y HA -0.320 3.989 4.550 -0.402 0.000 0.277 121 Y C 1.787 177.524 175.900 -0.271 0.000 1.159 121 Y CA 1.873 59.802 58.100 -0.284 0.000 1.125 121 Y CB -0.405 37.771 38.460 -0.474 0.000 0.969 121 Y HN 0.067 nan 8.280 nan 0.000 0.492 122 Y N 0.979 121.107 120.300 -0.287 0.000 2.680 122 Y HA -0.116 4.193 4.550 -0.402 0.000 0.303 122 Y C 0.704 176.542 175.900 -0.104 0.000 1.166 122 Y CA 0.458 58.360 58.100 -0.331 0.000 1.344 122 Y CB -0.467 37.654 38.460 -0.564 0.000 1.002 122 Y HN 0.289 nan 8.280 nan 0.000 0.537 123 Q N -1.601 118.204 119.800 0.007 0.000 2.453 123 Q HA -0.248 3.851 4.340 -0.402 0.000 0.294 123 Q C -1.089 175.021 176.000 0.183 0.000 1.295 123 Q CA 0.097 55.946 55.803 0.077 0.000 0.853 123 Q CB -1.439 27.335 28.738 0.061 0.000 1.193 123 Q HN 0.436 nan 8.270 nan 0.000 0.461 124 W N 1.036 122.208 121.300 -0.213 0.000 2.190 124 W HA 0.126 4.545 4.660 -0.402 0.000 0.330 124 W C 1.263 177.542 176.519 -0.400 0.000 1.299 124 W CA 0.145 57.302 57.345 -0.313 0.000 1.215 124 W CB 0.281 29.405 29.460 -0.560 0.000 1.147 124 W HN 0.347 nan 8.180 nan 0.000 0.563 125 D N -0.329 120.059 120.400 -0.020 0.000 2.401 125 D HA 0.081 4.480 4.640 -0.402 0.000 0.269 125 D C -0.019 176.358 176.300 0.127 0.000 1.117 125 D CA 0.019 53.993 54.000 -0.043 0.000 0.829 125 D CB 0.166 41.036 40.800 0.116 0.000 1.350 125 D HN 0.198 nan 8.370 nan 0.000 0.529 126 K N 0.764 121.242 120.400 0.130 0.000 2.545 126 K HA 0.626 4.704 4.320 -0.402 0.000 0.252 126 K C -1.034 175.634 176.600 0.112 0.000 0.948 126 K CA -0.740 55.598 56.287 0.086 0.000 0.827 126 K CB 0.870 33.374 32.500 0.006 0.000 1.128 126 K HN 0.329 nan 8.250 nan 0.000 0.429 127 F N -0.735 119.149 119.950 -0.111 0.000 2.858 127 F HA 0.801 5.086 4.527 -0.403 0.000 0.319 127 F C -0.349 175.462 175.800 0.019 0.000 1.166 127 F CA -1.368 56.551 58.000 -0.134 0.000 0.899 127 F CB 0.803 39.697 39.000 -0.177 0.000 1.332 127 F HN 0.602 nan 8.300 nan 0.000 0.461 128 A N 0.843 123.739 122.820 0.127 0.000 2.320 128 A HA 0.693 4.772 4.320 -0.402 0.000 0.334 128 A C -2.212 175.584 177.584 0.352 0.000 1.147 128 A CA -0.710 51.381 52.037 0.091 0.000 0.820 128 A CB 0.978 20.040 19.000 0.104 0.000 1.218 128 A HN 1.134 nan 8.150 nan 0.000 0.482 129 Y N 2.710 123.090 120.300 0.134 0.000 2.447 129 Y HA 0.551 4.859 4.550 -0.403 0.000 0.325 129 Y C -1.249 174.739 175.900 0.146 0.000 0.976 129 Y CA -0.673 57.568 58.100 0.234 0.000 1.280 129 Y CB 0.848 39.461 38.460 0.255 0.000 1.104 129 Y HN 0.513 nan 8.280 nan 0.000 0.486 130 L N 7.799 128.931 121.223 -0.152 0.000 2.261 130 L HA 0.289 4.388 4.340 -0.402 0.000 0.289 130 L C -0.391 176.267 176.870 -0.353 0.000 1.059 130 L CA -0.946 53.793 54.840 -0.168 0.000 0.816 130 L CB -0.277 41.759 42.059 -0.038 0.000 1.191 130 L HN 0.618 nan 8.230 nan 0.000 0.431 131 Y N -0.506 119.595 120.300 -0.332 0.000 2.524 131 Y HA 0.600 4.909 4.550 -0.402 0.000 0.344 131 Y C -0.719 175.106 175.900 -0.124 0.000 1.012 131 Y CA -1.656 56.243 58.100 -0.336 0.000 1.068 131 Y CB 1.902 40.168 38.460 -0.324 0.000 1.249 131 Y HN 0.547 nan 8.280 nan 0.000 0.468 132 D N 0.258 120.607 120.400 -0.084 0.000 2.326 132 D HA 0.409 4.808 4.640 -0.402 0.000 0.251 132 D C 0.784 177.067 176.300 -0.029 0.000 1.023 132 D CA 0.113 54.089 54.000 -0.040 0.000 0.966 132 D CB 2.177 42.959 40.800 -0.030 0.000 1.156 132 D HN 0.693 nan 8.370 nan 0.000 0.494 133 S N -0.326 115.357 115.700 -0.029 0.000 2.540 133 S HA 0.030 4.259 4.470 -0.402 0.000 0.218 133 S C 0.601 175.141 174.600 -0.099 0.000 0.977 133 S CA -0.070 58.105 58.200 -0.042 0.000 0.918 133 S CB 0.144 63.334 63.200 -0.018 0.000 0.806 133 S HN 0.231 nan 8.310 nan 0.000 0.496 134 D N 2.766 123.114 120.400 -0.088 0.000 2.224 134 D HA -0.021 4.378 4.640 -0.402 0.000 0.205 134 D C 1.675 177.841 176.300 -0.223 0.000 0.965 134 D CA 0.732 54.678 54.000 -0.089 0.000 0.852 134 D CB 0.015 40.802 40.800 -0.021 0.000 0.947 134 D HN 0.502 nan 8.370 nan 0.000 0.494 135 R N 0.439 120.741 120.500 -0.331 0.000 3.039 135 R HA 0.473 4.572 4.340 -0.402 0.000 0.336 135 R C 0.585 176.253 176.300 -1.054 0.000 1.258 135 R CA -0.085 55.592 56.100 -0.705 0.000 1.125 135 R CB -0.543 29.645 30.300 -0.187 0.000 1.427 135 R HN -0.006 nan 8.270 nan 0.000 0.588 136 G N 0.825 109.085 108.800 -0.901 0.000 2.828 136 G HA2 -0.247 3.472 3.960 -0.402 0.000 0.463 136 G HA3 -0.247 3.472 3.960 -0.402 0.000 0.463 136 G C -0.253 174.554 174.900 -0.154 0.000 1.394 136 G CA -0.316 44.521 45.100 -0.438 0.000 0.862 136 G HN 0.331 nan 8.290 nan 0.000 0.540 137 L N 0.696 121.901 121.223 -0.030 0.000 3.393 137 L HA 0.261 4.360 4.340 -0.402 0.000 0.319 137 L C 2.025 178.930 176.870 0.059 0.000 1.309 137 L CA 0.550 55.414 54.840 0.040 0.000 0.962 137 L CB 0.612 42.700 42.059 0.049 0.000 1.391 137 L HN 0.686 nan 8.230 nan 0.000 0.607 138 S N -0.650 115.086 115.700 0.060 0.000 2.428 138 S HA -0.109 4.119 4.470 -0.402 0.000 0.230 138 S C 1.811 176.437 174.600 0.044 0.000 1.014 138 S CA 1.891 60.130 58.200 0.065 0.000 0.957 138 S CB 0.152 63.408 63.200 0.094 0.000 0.784 138 S HN 0.480 nan 8.310 nan 0.000 0.499 139 T N 3.030 117.614 114.554 0.051 0.000 2.674 139 T HA -0.091 4.018 4.350 -0.402 0.000 0.265 139 T C 1.678 176.345 174.700 -0.056 0.000 1.039 139 T CA 1.451 63.563 62.100 0.020 0.000 1.150 139 T CB -0.682 68.243 68.868 0.095 0.000 0.864 139 T HN 0.328 nan 8.240 nan 0.000 0.427 140 L N 1.529 122.757 121.223 0.007 0.000 1.991 140 L HA -0.271 3.828 4.340 -0.402 0.000 0.221 140 L C 2.493 179.334 176.870 -0.048 0.000 1.079 140 L CA 1.943 56.760 54.840 -0.039 0.000 0.778 140 L CB -0.903 41.241 42.059 0.142 0.000 0.893 140 L HN 0.330 nan 8.230 nan 0.000 0.437 141 Q N -0.908 118.893 119.800 0.000 0.000 2.197 141 Q HA -0.247 3.852 4.340 -0.402 0.000 0.207 141 Q C 2.158 178.148 176.000 -0.016 0.000 0.984 141 Q CA 1.692 57.495 55.803 0.001 0.000 0.869 141 Q CB -0.456 28.292 28.738 0.016 0.000 0.906 141 Q HN 0.755 nan 8.270 nan 0.000 0.426 142 A N 0.816 123.619 122.820 -0.028 0.000 1.872 142 A HA -0.109 3.969 4.320 -0.402 0.000 0.214 142 A C 2.372 179.940 177.584 -0.025 0.000 1.187 142 A CA 1.385 53.406 52.037 -0.027 0.000 0.614 142 A CB -0.787 18.198 19.000 -0.024 0.000 0.826 142 A HN 0.320 nan 8.150 nan 0.000 0.442 143 V N -2.726 117.155 119.914 -0.055 0.000 2.515 143 V HA -0.161 3.718 4.120 -0.402 0.000 0.250 143 V C 2.273 178.396 176.094 0.048 0.000 1.058 143 V CA 1.922 64.243 62.300 0.035 0.000 1.064 143 V CB -1.246 30.516 31.823 -0.100 0.000 0.675 143 V HN 0.263 nan 8.190 nan 0.000 0.461 144 L N 1.142 122.357 121.223 -0.013 0.000 2.017 144 L HA -0.071 4.027 4.340 -0.402 0.000 0.208 144 L C 3.171 180.028 176.870 -0.022 0.000 1.073 144 L CA 2.559 57.399 54.840 -0.001 0.000 0.745 144 L CB -2.120 39.938 42.059 -0.001 0.000 0.894 144 L HN 0.801 nan 8.230 nan 0.000 0.432 145 D N -1.758 118.620 120.400 -0.037 0.000 2.117 145 D HA -0.223 4.176 4.640 -0.402 0.000 0.197 145 D C 2.221 178.447 176.300 -0.124 0.000 0.987 145 D CA 1.729 55.692 54.000 -0.061 0.000 0.829 145 D CB -0.560 40.212 40.800 -0.047 0.000 0.961 145 D HN 0.561 nan 8.370 nan 0.000 0.460 146 S N -0.085 115.515 115.700 -0.167 0.000 2.406 146 S HA 0.231 4.459 4.470 -0.402 0.000 0.228 146 S C 2.669 176.909 174.600 -0.601 0.000 1.020 146 S CA 0.925 58.894 58.200 -0.386 0.000 0.965 146 S CB -0.058 62.881 63.200 -0.435 0.000 0.798 146 S HN 0.774 nan 8.310 nan 0.000 0.488 147 A N 1.935 124.586 122.820 -0.282 0.000 1.883 147 A HA 0.051 4.129 4.320 -0.402 0.000 0.217 147 A C 2.369 179.866 177.584 -0.146 0.000 1.186 147 A CA 1.775 53.750 52.037 -0.104 0.000 0.624 147 A CB -1.125 17.982 19.000 0.178 0.000 0.822 147 A HN 0.524 nan 8.150 nan 0.000 0.444 148 A N -0.558 122.196 122.820 -0.110 0.000 1.898 148 A HA -0.136 3.943 4.320 -0.402 0.000 0.216 148 A C 2.088 179.599 177.584 -0.122 0.000 1.181 148 A CA 1.717 53.705 52.037 -0.081 0.000 0.620 148 A CB -0.458 18.511 19.000 -0.053 0.000 0.819 148 A HN 0.695 nan 8.150 nan 0.000 0.442 149 E N 0.112 120.204 120.200 -0.181 0.000 2.016 149 E HA -0.126 3.982 4.350 -0.402 0.000 0.190 149 E C 1.103 177.564 176.600 -0.231 0.000 0.985 149 E CA 1.049 57.341 56.400 -0.179 0.000 0.802 149 E CB -0.128 29.465 29.700 -0.177 0.000 0.762 149 E HN 0.493 nan 8.360 nan 0.000 0.448 150 K N 0.340 120.478 120.400 -0.436 0.000 2.551 150 K HA 0.060 4.139 4.320 -0.402 0.000 0.204 150 K C -0.289 176.082 176.600 -0.381 0.000 1.033 150 K CA 0.584 56.590 56.287 -0.469 0.000 1.187 150 K CB 0.353 32.427 32.500 -0.710 0.000 0.900 150 K HN 0.169 nan 8.250 nan 0.000 0.499 151 K N 0.829 121.103 120.400 -0.210 0.000 4.856 151 K HA -0.166 3.912 4.320 -0.402 0.000 0.306 151 K C -1.220 175.540 176.600 0.266 0.000 0.895 151 K CA 1.177 57.471 56.287 0.011 0.000 0.963 151 K CB -2.307 30.234 32.500 0.067 0.000 1.737 151 K HN 0.277 nan 8.250 nan 0.000 0.424 152 W N -1.051 120.298 121.300 0.083 0.000 2.736 152 W HA 0.669 5.087 4.660 -0.403 0.000 0.335 152 W C 0.716 177.257 176.519 0.037 0.000 1.059 152 W CA -0.551 56.861 57.345 0.111 0.000 1.226 152 W CB 1.209 30.793 29.460 0.206 0.000 1.416 152 W HN 1.121 nan 8.180 nan 0.000 0.505 153 Q N 1.426 121.368 119.800 0.237 0.000 2.303 153 Q HA 0.701 4.800 4.340 -0.402 0.000 0.257 153 Q C -1.130 174.825 176.000 -0.075 0.000 0.941 153 Q CA -0.540 55.307 55.803 0.072 0.000 0.931 153 Q CB 1.726 30.491 28.738 0.044 0.000 1.215 153 Q HN 0.401 nan 8.270 nan 0.000 0.437 154 V N 1.627 121.464 119.914 -0.128 0.000 2.709 154 V HA 0.590 4.469 4.120 -0.402 0.000 0.308 154 V C 0.078 176.071 176.094 -0.168 0.000 1.062 154 V CA -0.702 61.398 62.300 -0.333 0.000 0.901 154 V CB 2.629 34.234 31.823 -0.363 0.000 1.003 154 V HN 0.875 nan 8.190 nan 0.000 0.425 155 T N 4.120 118.573 114.554 -0.169 0.000 3.145 155 T HA 0.477 4.586 4.350 -0.402 0.000 0.362 155 T C 0.185 174.892 174.700 0.011 0.000 1.340 155 T CA -0.063 62.006 62.100 -0.051 0.000 1.069 155 T CB 0.511 69.359 68.868 -0.033 0.000 1.129 155 T HN 0.849 nan 8.240 nan 0.000 0.585 156 A N 5.072 127.921 122.820 0.049 0.000 2.478 156 A HA 0.629 4.708 4.320 -0.402 0.000 0.327 156 A C 0.022 177.669 177.584 0.105 0.000 1.431 156 A CA -0.504 51.620 52.037 0.145 0.000 1.014 156 A CB -0.350 18.762 19.000 0.187 0.000 1.143 156 A HN 0.823 nan 8.150 nan 0.000 0.532 157 I N 2.334 122.949 120.570 0.075 0.000 2.378 157 I HA 0.201 4.130 4.170 -0.402 0.000 0.291 157 I C 0.277 176.404 176.117 0.017 0.000 0.992 157 I CA -0.674 60.650 61.300 0.039 0.000 1.154 157 I CB 1.680 39.694 38.000 0.024 0.000 1.315 157 I HN 0.578 nan 8.210 nan 0.000 0.448 158 N N 6.052 124.765 118.700 0.022 0.000 2.421 158 N HA 0.037 4.536 4.740 -0.402 0.000 0.260 158 N C 0.745 176.251 175.510 -0.006 0.000 1.173 158 N CA -0.045 53.008 53.050 0.005 0.000 0.960 158 N CB 1.233 39.731 38.487 0.018 0.000 1.273 158 N HN 0.607 nan 8.380 nan 0.000 0.497 159 V N 1.811 121.713 119.914 -0.021 0.000 3.630 159 V HA 0.244 4.123 4.120 -0.402 0.000 0.273 159 V C 1.664 177.748 176.094 -0.017 0.000 1.248 159 V CA 0.809 63.098 62.300 -0.018 0.000 1.170 159 V CB -0.357 31.450 31.823 -0.026 0.000 0.899 159 V HN 0.461 nan 8.190 nan 0.000 0.457 160 G N 0.687 109.477 108.800 -0.016 0.000 2.776 160 G HA2 0.035 3.754 3.960 -0.402 0.000 0.209 160 G HA3 0.035 3.754 3.960 -0.402 0.000 0.209 160 G C 0.651 175.547 174.900 -0.006 0.000 1.145 160 G CA 0.479 45.572 45.100 -0.012 0.000 0.791 160 G HN 0.872 nan 8.290 nan 0.000 0.530 161 N N -0.506 118.191 118.700 -0.005 0.000 2.558 161 N HA 0.654 5.153 4.740 -0.402 0.000 0.233 161 N C -0.397 175.111 175.510 -0.004 0.000 1.038 161 N CA 0.241 53.290 53.050 -0.002 0.000 0.934 161 N CB 0.368 38.856 38.487 0.001 0.000 1.175 161 N HN 0.634 nan 8.380 nan 0.000 0.512 162 I N -1.452 119.115 120.570 -0.005 0.000 2.785 162 I HA 0.977 4.906 4.170 -0.402 0.000 0.302 162 I C 0.480 176.594 176.117 -0.006 0.000 1.069 162 I CA -0.096 61.200 61.300 -0.007 0.000 1.045 162 I CB 1.046 39.040 38.000 -0.010 0.000 1.236 162 I HN 0.973 nan 8.210 nan 0.000 0.429 163 N N 1.153 119.849 118.700 -0.006 0.000 2.483 163 N HA 0.670 5.169 4.740 -0.402 0.000 0.153 163 N C 0.927 176.433 175.510 -0.007 0.000 1.848 163 N CA 1.787 54.834 53.050 -0.006 0.000 1.345 163 N CB -0.233 nan 38.487 nan 0.000 0.966 163 N HN 1.850 nan 8.380 nan 0.000 0.590 164 N N -1.539 117.157 118.700 -0.007 0.000 3.233 164 N HA 0.565 5.064 4.740 -0.402 0.000 0.244 164 N C 0.531 176.037 175.510 -0.007 0.000 1.007 164 N CA 2.390 55.435 53.050 -0.007 0.000 1.103 164 N CB 0.189 nan 38.487 nan 0.000 1.573 164 N HN 1.458 nan 8.380 nan 0.000 0.694 169 E N 0.133 120.328 120.200 -0.009 0.000 2.106 169 E HA -0.090 4.019 4.350 -0.402 0.000 0.192 169 E C 2.410 179.007 176.600 -0.005 0.000 0.984 169 E CA 2.287 58.684 56.400 -0.006 0.000 0.806 169 E CB -1.274 28.423 29.700 -0.005 0.000 0.750 169 E HN 0.908 nan 8.360 nan 0.000 0.458 170 T N -3.612 110.938 114.554 -0.006 0.000 3.023 170 T HA 0.021 4.130 4.350 -0.402 0.000 0.266 170 T C 2.147 176.843 174.700 -0.006 0.000 1.093 170 T CA 1.713 63.810 62.100 -0.005 0.000 1.129 170 T CB -0.747 68.118 68.868 -0.004 0.000 0.899 170 T HN 0.732 nan 8.240 nan 0.000 0.491 171 Y N 1.393 121.686 120.300 -0.011 0.000 2.314 171 Y HA 0.355 4.664 4.550 -0.402 0.000 0.293 171 Y C 3.139 179.031 175.900 -0.014 0.000 1.129 171 Y CA 1.244 59.335 58.100 -0.015 0.000 1.201 171 Y CB -1.302 nan 38.460 nan 0.000 0.999 171 Y HN 0.603 nan 8.280 nan 0.000 0.541 172 R N -0.100 120.394 120.500 -0.010 0.000 2.153 172 R HA 0.010 4.109 4.340 -0.402 0.000 0.218 172 R C 2.545 178.846 176.300 0.001 0.000 1.072 172 R CA 1.444 57.540 56.100 -0.006 0.000 0.990 172 R CB -1.548 nan 30.300 nan 0.000 0.889 172 R HN 0.640 nan 8.270 nan 0.000 0.452 173 S N 0.119 115.820 115.700 0.001 0.000 2.370 173 S HA -0.121 4.108 4.470 -0.402 0.000 0.226 173 S C 2.467 177.071 174.600 0.008 0.000 1.033 173 S CA 2.123 60.326 58.200 0.005 0.000 1.011 173 S CB -0.776 62.426 63.200 0.003 0.000 0.852 173 S HN 0.876 nan 8.310 nan 0.000 0.457 174 L N 0.709 121.934 121.223 0.004 0.000 1.941 174 L HA -0.095 4.003 4.340 -0.402 0.000 0.224 174 L C 2.708 179.588 176.870 0.017 0.000 1.081 174 L CA 3.115 57.959 54.840 0.008 0.000 0.784 174 L CB -2.200 39.858 42.059 -0.000 0.000 0.894 174 L HN 0.591 nan 8.230 nan 0.000 0.436 175 F N -0.380 119.578 119.950 0.014 0.000 2.216 175 F HA -0.104 4.181 4.527 -0.402 0.000 0.300 175 F C 3.360 179.186 175.800 0.043 0.000 1.085 175 F CA 1.844 59.861 58.000 0.029 0.000 1.326 175 F CB -1.549 37.457 39.000 0.010 0.000 1.027 175 F HN 0.819 nan 8.300 nan 0.000 0.497 176 Q N 0.440 120.258 119.800 0.029 0.000 2.014 176 Q HA -0.343 3.756 4.340 -0.402 0.000 0.207 176 Q C 1.577 177.595 176.000 0.030 0.000 0.993 176 Q CA 2.355 58.175 55.803 0.029 0.000 0.850 176 Q CB -1.426 27.323 28.738 0.019 0.000 0.916 176 Q HN 0.568 nan 8.270 nan 0.000 0.417 177 D N -0.051 120.364 120.400 0.025 0.000 2.178 177 D HA 0.043 4.441 4.640 -0.402 0.000 0.202 177 D C 2.075 178.393 176.300 0.030 0.000 0.974 177 D CA 1.613 55.627 54.000 0.023 0.000 0.841 177 D CB -0.363 40.447 40.800 0.018 0.000 0.953 177 D HN 0.573 nan 8.370 nan 0.000 0.478 178 L N 0.371 121.619 121.223 0.041 0.000 2.191 178 L HA 0.006 4.105 4.340 -0.402 0.000 0.212 178 L C 2.164 179.072 176.870 0.062 0.000 1.103 178 L CA 1.916 56.790 54.840 0.056 0.000 0.769 178 L CB -1.258 40.849 42.059 0.080 0.000 0.908 178 L HN -0.033 nan 8.230 nan 0.000 0.438 179 E N -0.864 119.373 120.200 0.061 0.000 2.476 179 E HA 0.117 4.226 4.350 -0.402 0.000 0.191 179 E C 1.795 178.409 176.600 0.024 0.000 1.064 179 E CA -0.057 56.373 56.400 0.051 0.000 0.866 179 E CB -0.401 29.335 29.700 0.062 0.000 0.952 179 E HN 0.739 nan 8.360 nan 0.000 0.492 180 L N -0.233 121.002 121.223 0.020 0.000 2.127 180 L HA -0.181 3.918 4.340 -0.402 0.000 0.211 180 L C 2.178 179.049 176.870 0.003 0.000 1.089 180 L CA 1.972 56.819 54.840 0.011 0.000 0.757 180 L CB -0.218 41.847 42.059 0.010 0.000 0.899 180 L HN 0.222 nan 8.230 nan 0.000 0.434 181 K N -0.860 119.539 120.400 -0.001 0.000 2.413 181 K HA 0.365 4.444 4.320 -0.402 0.000 0.204 181 K C 0.841 177.427 176.600 -0.025 0.000 1.041 181 K CA 0.610 56.890 56.287 -0.012 0.000 1.082 181 K CB 0.114 32.605 32.500 -0.015 0.000 0.871 181 K HN 0.166 nan 8.250 nan 0.000 0.535 182 K N 1.774 122.161 120.400 -0.022 0.000 3.619 182 K HA -0.220 3.858 4.320 -0.402 0.000 0.275 182 K C 0.790 177.345 176.600 -0.074 0.000 0.993 182 K CA 1.304 57.563 56.287 -0.046 0.000 0.787 182 K CB -2.966 29.500 32.500 -0.056 0.000 1.431 182 K HN 0.669 nan 8.250 nan 0.000 0.451 183 E N 0.166 120.336 120.200 -0.050 0.000 1.999 183 E HA -0.074 4.035 4.350 -0.402 0.000 0.194 183 E C 1.477 177.986 176.600 -0.151 0.000 0.995 183 E CA 1.361 57.715 56.400 -0.076 0.000 0.825 183 E CB -0.081 29.609 29.700 -0.017 0.000 0.777 183 E HN 0.712 nan 8.360 nan 0.000 0.459 184 R N -1.212 119.227 120.500 -0.102 0.000 3.870 184 R HA -0.170 3.929 4.340 -0.402 0.000 0.463 184 R C 0.038 176.254 176.300 -0.139 0.000 0.790 184 R CA 1.553 57.503 56.100 -0.251 0.000 1.576 184 R CB -1.230 28.759 30.300 -0.519 0.000 2.233 184 R HN 0.057 nan 8.270 nan 0.000 0.463 185 R N 0.825 121.158 120.500 -0.279 0.000 2.233 185 R HA 0.442 4.541 4.340 -0.402 0.000 0.334 185 R C -0.850 175.312 176.300 -0.230 0.000 1.037 185 R CA -0.380 55.359 56.100 -0.601 0.000 0.920 185 R CB 1.456 30.895 30.300 -1.434 0.000 1.137 185 R HN -0.137 nan 8.270 nan 0.000 0.492 186 V N 5.241 125.183 119.914 0.046 0.000 2.448 186 V HA 0.436 4.315 4.120 -0.402 0.000 0.295 186 V C 0.245 176.628 176.094 0.482 0.000 1.025 186 V CA -0.796 61.688 62.300 0.307 0.000 0.859 186 V CB 1.969 34.009 31.823 0.363 0.000 0.988 186 V HN 0.626 nan 8.190 nan 0.000 0.431 187 I N 5.492 126.377 120.570 0.525 0.000 2.336 187 I HA 0.410 4.339 4.170 -0.402 0.000 0.292 187 I C -0.617 175.676 176.117 0.292 0.000 0.991 187 I CA -0.399 61.185 61.300 0.474 0.000 1.227 187 I CB 1.471 39.837 38.000 0.610 0.000 1.366 187 I HN 0.393 nan 8.210 nan 0.000 0.466 188 L N 6.065 127.434 121.223 0.243 0.000 2.295 188 L HA 0.354 4.453 4.340 -0.402 0.000 0.281 188 L C -0.414 176.501 176.870 0.074 0.000 1.018 188 L CA -0.265 54.645 54.840 0.115 0.000 0.841 188 L CB 0.900 43.044 42.059 0.142 0.000 1.218 188 L HN 0.506 nan 8.230 nan 0.000 0.424 189 D N 4.151 124.500 120.400 -0.086 0.000 2.514 189 D HA 0.435 4.834 4.640 -0.402 0.000 0.267 189 D C -0.855 175.412 176.300 -0.056 0.000 1.165 189 D CA -0.088 53.886 54.000 -0.043 0.000 0.958 189 D CB 0.702 41.465 40.800 -0.062 0.000 0.992 189 D HN 0.615 nan 8.370 nan 0.000 0.506 190 C N -0.616 118.687 119.300 0.005 0.000 3.275 190 C HA 0.871 5.090 4.460 -0.402 0.000 0.340 190 C C 0.395 175.405 174.990 0.034 0.000 1.366 190 C CA -0.730 58.288 59.018 -0.001 0.000 1.227 190 C CB 0.402 28.123 27.740 -0.032 0.000 1.512 190 C HN 0.420 nan 8.230 nan 0.000 0.461 191 E N -0.201 120.015 120.200 0.027 0.000 2.438 191 E HA 0.426 4.534 4.350 -0.402 0.000 0.261 191 E C 1.402 178.026 176.600 0.039 0.000 1.103 191 E CA 0.860 57.285 56.400 0.041 0.000 0.959 191 E CB 0.038 29.754 29.700 0.027 0.000 0.958 191 E HN 1.871 nan 8.360 nan 0.000 0.447 192 R N 0.518 121.048 120.500 0.051 0.000 2.152 192 R HA -0.101 3.998 4.340 -0.402 0.000 0.232 192 R C 2.217 178.522 176.300 0.007 0.000 1.117 192 R CA 2.244 58.370 56.100 0.043 0.000 0.981 192 R CB -1.297 29.036 30.300 0.056 0.000 0.870 192 R HN 0.734 nan 8.270 nan 0.000 0.451 193 D N -0.380 120.022 120.400 0.002 0.000 2.084 193 D HA -0.030 4.369 4.640 -0.402 0.000 0.196 193 D C 2.701 178.982 176.300 -0.031 0.000 0.985 193 D CA 1.760 55.750 54.000 -0.016 0.000 0.826 193 D CB -0.367 40.427 40.800 -0.009 0.000 0.978 193 D HN 0.748 nan 8.370 nan 0.000 0.456 194 K N 0.528 120.914 120.400 -0.024 0.000 2.362 194 K HA 0.026 4.104 4.320 -0.402 0.000 0.200 194 K C 2.175 178.745 176.600 -0.050 0.000 1.046 194 K CA 0.794 57.060 56.287 -0.035 0.000 0.952 194 K CB -1.105 31.379 32.500 -0.026 0.000 0.753 194 K HN 0.314 nan 8.250 nan 0.000 0.466 195 V N 1.449 121.337 119.914 -0.043 0.000 2.270 195 V HA -0.266 3.613 4.120 -0.402 0.000 0.245 195 V C 2.384 178.391 176.094 -0.146 0.000 1.043 195 V CA 2.187 64.446 62.300 -0.068 0.000 1.014 195 V CB -0.579 31.235 31.823 -0.014 0.000 0.645 195 V HN 0.802 nan 8.190 nan 0.000 0.447 196 N N -0.056 118.564 118.700 -0.133 0.000 2.043 196 N HA -0.219 4.280 4.740 -0.402 0.000 0.193 196 N C 1.563 176.972 175.510 -0.167 0.000 1.037 196 N CA 1.659 54.599 53.050 -0.182 0.000 0.851 196 N CB -0.067 38.342 38.487 -0.130 0.000 1.027 196 N HN 0.444 nan 8.380 nan 0.000 0.422 197 D N 0.579 120.911 120.400 -0.113 0.000 2.104 197 D HA -0.165 4.234 4.640 -0.402 0.000 0.194 197 D C 1.989 178.225 176.300 -0.107 0.000 0.994 197 D CA 0.942 54.885 54.000 -0.094 0.000 0.830 197 D CB -0.362 40.399 40.800 -0.064 0.000 0.959 197 D HN 0.413 nan 8.370 nan 0.000 0.452 198 I N 0.428 120.932 120.570 -0.111 0.000 2.127 198 I HA -0.249 3.679 4.170 -0.402 0.000 0.241 198 I C 2.475 178.498 176.117 -0.157 0.000 1.075 198 I CA 0.813 62.048 61.300 -0.108 0.000 1.334 198 I CB -0.172 37.773 38.000 -0.091 0.000 1.040 198 I HN -0.102 nan 8.210 nan 0.000 0.405 199 V N 0.333 120.094 119.914 -0.255 0.000 2.427 199 V HA -0.298 3.581 4.120 -0.402 0.000 0.248 199 V C 2.243 178.196 176.094 -0.235 0.000 1.051 199 V CA 1.922 64.014 62.300 -0.347 0.000 1.048 199 V CB -0.653 30.781 31.823 -0.649 0.000 0.666 199 V HN 0.486 nan 8.190 nan 0.000 0.456 200 D N -0.041 120.229 120.400 -0.217 0.000 2.190 200 D HA -0.229 4.170 4.640 -0.402 0.000 0.200 200 D C 2.347 178.584 176.300 -0.106 0.000 0.992 200 D CA 1.900 55.807 54.000 -0.154 0.000 0.854 200 D CB 0.240 40.959 40.800 -0.135 0.000 0.936 200 D HN 0.585 nan 8.370 nan 0.000 0.462 201 Q N 0.495 120.235 119.800 -0.100 0.000 2.079 201 Q HA -0.044 4.055 4.340 -0.402 0.000 0.200 201 Q C 2.593 178.553 176.000 -0.068 0.000 0.974 201 Q CA 1.897 57.658 55.803 -0.071 0.000 0.840 201 Q CB -1.457 27.244 28.738 -0.061 0.000 0.898 201 Q HN 0.411 nan 8.270 nan 0.000 0.430 202 V N 0.689 120.545 119.914 -0.098 0.000 2.287 202 V HA -0.023 3.856 4.120 -0.402 0.000 0.248 202 V C 2.884 178.955 176.094 -0.037 0.000 1.053 202 V CA 4.034 66.268 62.300 -0.110 0.000 1.027 202 V CB -1.498 30.184 31.823 -0.236 0.000 0.646 202 V HN 0.832 nan 8.190 nan 0.000 0.447 203 I N 0.769 121.316 120.570 -0.038 0.000 2.060 203 I HA -0.208 3.720 4.170 -0.402 0.000 0.233 203 I C 2.964 179.066 176.117 -0.024 0.000 1.054 203 I CA 4.118 65.407 61.300 -0.018 0.000 1.318 203 I CB -1.835 36.143 38.000 -0.036 0.000 1.054 203 I HN 0.716 nan 8.210 nan 0.000 0.395 204 T N 0.050 114.583 114.554 -0.036 0.000 2.529 204 T HA -0.071 4.037 4.350 -0.402 0.000 0.261 204 T C 1.534 176.222 174.700 -0.021 0.000 1.110 204 T CA 2.655 64.737 62.100 -0.030 0.000 1.192 204 T CB -1.644 67.204 68.868 -0.034 0.000 0.864 204 T HN 1.861 nan 8.240 nan 0.000 0.407 205 I N 2.177 122.735 120.570 -0.020 0.000 2.366 205 I HA 0.681 4.610 4.170 -0.402 0.000 0.302 205 I C 1.242 177.363 176.117 0.006 0.000 1.194 205 I CA -0.066 61.228 61.300 -0.009 0.000 1.667 205 I CB -1.742 nan 38.000 nan 0.000 1.501 205 I HN 1.203 nan 8.210 nan 0.000 0.776 206 G N 2.981 111.787 108.800 0.010 0.000 2.265 206 G HA2 0.302 4.020 3.960 -0.402 0.000 0.246 206 G HA3 0.302 4.020 3.960 -0.402 0.000 0.246 206 G C -0.691 174.229 174.900 0.033 0.000 1.299 206 G CA -0.255 44.863 45.100 0.030 0.000 1.117 206 G HN 0.947 nan 8.290 nan 0.000 0.485 207 K N -0.698 119.749 120.400 0.079 0.000 2.617 207 K HA 0.390 4.469 4.320 -0.402 0.000 0.293 207 K C -1.474 175.240 176.600 0.191 0.000 1.034 207 K CA -0.890 55.444 56.287 0.078 0.000 0.884 207 K CB 1.374 33.875 32.500 0.001 0.000 1.541 207 K HN 0.717 nan 8.250 nan 0.000 0.409 208 H N 2.177 121.293 119.070 0.077 0.000 2.552 208 H HA 0.126 4.441 4.556 -0.402 0.000 0.311 208 H C 1.277 176.702 175.328 0.162 0.000 1.071 208 H CA 0.083 56.175 56.048 0.073 0.000 1.307 208 H CB 1.117 30.878 29.762 -0.002 0.000 1.416 208 H HN 0.491 nan 8.280 nan 0.000 0.464 209 V N 4.143 124.141 119.914 0.140 0.000 2.250 209 V HA -0.302 3.577 4.120 -0.402 0.000 0.250 209 V C 1.897 178.222 176.094 0.385 0.000 1.060 209 V CA 1.940 64.404 62.300 0.274 0.000 1.030 209 V CB -0.533 31.352 31.823 0.104 0.000 0.643 209 V HN 0.593 nan 8.190 nan 0.000 0.445 210 K N 1.312 121.963 120.400 0.419 0.000 2.442 210 K HA 0.036 4.115 4.320 -0.402 0.000 0.198 210 K C 2.117 178.791 176.600 0.124 0.000 1.044 210 K CA 1.047 57.490 56.287 0.260 0.000 0.948 210 K CB -0.615 32.012 32.500 0.211 0.000 0.762 210 K HN 0.698 nan 8.250 nan 0.000 0.472 211 G N 0.296 109.157 108.800 0.102 0.000 2.484 211 G HA2 -0.133 3.586 3.960 -0.402 0.000 0.218 211 G HA3 -0.133 3.586 3.960 -0.402 0.000 0.218 211 G C 0.134 174.864 174.900 -0.284 0.000 1.130 211 G CA 0.275 45.277 45.100 -0.164 0.000 0.784 211 G HN 0.121 nan 8.290 nan 0.000 0.543 212 Y N -0.703 119.535 120.300 -0.103 0.000 2.307 212 Y HA 0.484 4.793 4.550 -0.402 0.000 0.324 212 Y C 0.309 176.040 175.900 -0.282 0.000 1.238 212 Y CA -0.730 57.208 58.100 -0.270 0.000 1.280 212 Y CB 0.915 39.083 38.460 -0.486 0.000 1.248 212 Y HN 0.134 nan 8.280 nan 0.000 0.508 213 H N 1.845 120.772 119.070 -0.239 0.000 2.589 213 H HA 0.374 4.689 4.556 -0.402 0.000 0.335 213 H C -1.734 173.555 175.328 -0.064 0.000 1.019 213 H CA -0.928 55.042 56.048 -0.130 0.000 1.213 213 H CB 0.593 30.361 29.762 0.008 0.000 1.472 213 H HN 0.605 nan 8.280 nan 0.000 0.508 214 Y N 5.304 125.913 120.300 0.515 0.000 2.328 214 Y HA 0.268 4.577 4.550 -0.402 0.000 0.337 214 Y C 0.124 176.205 175.900 0.302 0.000 1.008 214 Y CA -0.850 57.479 58.100 0.382 0.000 1.129 214 Y CB 0.884 39.564 38.460 0.366 0.000 1.185 214 Y HN 0.472 nan 8.280 nan 0.000 0.476 215 I N 5.506 126.304 120.570 0.381 0.000 2.307 215 I HA 0.206 4.134 4.170 -0.402 0.000 0.289 215 I C -0.736 175.556 176.117 0.291 0.000 1.021 215 I CA -0.647 60.771 61.300 0.197 0.000 1.224 215 I CB 0.677 38.681 38.000 0.006 0.000 1.376 215 I HN 0.398 nan 8.210 nan 0.000 0.470 216 I N 6.157 126.904 120.570 0.296 0.000 2.294 216 I HA 0.142 4.071 4.170 -0.402 0.000 0.295 216 I C 1.191 177.546 176.117 0.396 0.000 1.098 216 I CA -0.379 61.125 61.300 0.340 0.000 1.277 216 I CB 0.498 38.735 38.000 0.395 0.000 1.434 216 I HN 0.565 nan 8.210 nan 0.000 0.498 217 A N 6.473 129.499 122.820 0.344 0.000 3.065 217 A HA 0.211 4.290 4.320 -0.402 0.000 0.262 217 A C 0.593 178.276 177.584 0.166 0.000 1.901 217 A CA 0.030 52.239 52.037 0.286 0.000 1.475 217 A CB -1.324 17.812 19.000 0.227 0.000 0.984 217 A HN 0.899 nan 8.150 nan 0.000 0.618 218 N N -1.977 116.858 118.700 0.225 0.000 3.344 218 N HA 0.490 4.989 4.740 -0.402 0.000 0.296 218 N C -0.503 175.018 175.510 0.019 0.000 1.571 218 N CA -0.913 52.174 53.050 0.062 0.000 0.844 218 N CB 0.469 39.028 38.487 0.120 0.000 1.718 218 N HN -0.080 nan 8.380 nan 0.000 0.589 219 L N -1.155 119.853 121.223 -0.358 0.000 2.872 219 L HA 0.566 4.664 4.340 -0.402 0.000 0.245 219 L C 0.596 177.244 176.870 -0.371 0.000 1.211 219 L CA -0.170 54.397 54.840 -0.454 0.000 1.013 219 L CB 0.592 42.206 42.059 -0.742 0.000 1.326 219 L HN 0.886 nan 8.230 nan 0.000 0.525 220 G N -1.550 107.232 108.800 -0.031 0.000 4.885 220 G HA2 0.044 3.763 3.960 -0.402 0.000 0.263 220 G HA3 0.044 3.763 3.960 -0.402 0.000 0.263 220 G C 0.383 175.465 174.900 0.304 0.000 1.168 220 G CA -0.253 45.003 45.100 0.260 0.000 0.906 220 G HN 0.032 nan 8.290 nan 0.000 0.575 221 F N 1.932 121.963 119.950 0.134 0.000 2.087 221 F HA -0.162 4.123 4.527 -0.403 0.000 0.299 221 F C 2.631 178.509 175.800 0.130 0.000 1.100 221 F CA 2.490 60.560 58.000 0.117 0.000 1.226 221 F CB 0.179 39.221 39.000 0.070 0.000 0.983 221 F HN 0.295 nan 8.300 nan 0.000 0.479 222 T N -2.556 112.160 114.554 0.269 0.000 3.145 222 T HA 0.142 4.251 4.350 -0.402 0.000 0.255 222 T C 0.052 174.852 174.700 0.167 0.000 1.039 222 T CA -0.419 61.776 62.100 0.158 0.000 0.928 222 T CB -0.729 68.287 68.868 0.246 0.000 1.029 222 T HN -0.074 nan 8.240 nan 0.000 0.554 223 D N 1.782 122.313 120.400 0.219 0.000 2.455 223 D HA 0.302 4.700 4.640 -0.402 0.000 0.241 223 D C 1.652 178.020 176.300 0.112 0.000 1.138 223 D CA 0.360 54.483 54.000 0.205 0.000 0.877 223 D CB 0.864 41.819 40.800 0.258 0.000 1.187 223 D HN 0.282 nan 8.370 nan 0.000 0.451 224 G N 2.143 110.997 108.800 0.091 0.000 2.507 224 G HA2 -0.314 3.405 3.960 -0.402 0.000 0.221 224 G HA3 -0.314 3.405 3.960 -0.402 0.000 0.221 224 G C 1.162 176.086 174.900 0.039 0.000 1.119 224 G CA 0.623 45.753 45.100 0.050 0.000 0.751 224 G HN 0.447 nan 8.290 nan 0.000 0.574 225 D N -0.139 120.296 120.400 0.058 0.000 2.091 225 D HA -0.056 4.342 4.640 -0.402 0.000 0.199 225 D C 2.481 178.803 176.300 0.036 0.000 0.980 225 D CA 0.599 54.627 54.000 0.047 0.000 0.831 225 D CB -0.260 40.576 40.800 0.060 0.000 0.987 225 D HN 0.227 nan 8.370 nan 0.000 0.460 226 L N 1.185 122.433 121.223 0.041 0.000 1.956 226 L HA -0.175 3.924 4.340 -0.402 0.000 0.216 226 L C 2.181 179.091 176.870 0.067 0.000 1.073 226 L CA 1.533 56.403 54.840 0.051 0.000 0.762 226 L CB -0.577 41.491 42.059 0.015 0.000 0.889 226 L HN 0.031 nan 8.230 nan 0.000 0.433 227 L N -0.745 120.452 121.223 -0.042 0.000 2.642 227 L HA -0.172 3.927 4.340 -0.402 0.000 0.236 227 L C 2.170 179.074 176.870 0.057 0.000 1.169 227 L CA 0.582 55.411 54.840 -0.018 0.000 0.851 227 L CB -0.702 41.267 42.059 -0.150 0.000 0.968 227 L HN 0.324 nan 8.230 nan 0.000 0.453 228 K N 0.523 120.950 120.400 0.045 0.000 2.186 228 K HA 0.022 4.100 4.320 -0.402 0.000 0.202 228 K C 1.043 177.652 176.600 0.015 0.000 1.052 228 K CA 0.173 56.477 56.287 0.028 0.000 0.965 228 K CB 0.157 32.664 32.500 0.011 0.000 0.746 228 K HN 0.272 nan 8.250 nan 0.000 0.457 229 I N 0.214 120.779 120.570 -0.009 0.000 2.938 229 I HA -0.039 3.889 4.170 -0.402 0.000 0.285 229 I C -0.135 175.886 176.117 -0.159 0.000 1.182 229 I CA -0.401 60.796 61.300 -0.172 0.000 1.388 229 I CB 0.706 38.450 38.000 -0.428 0.000 1.390 229 I HN -0.088 nan 8.210 nan 0.000 0.600 230 Q N 4.482 124.143 119.800 -0.230 0.000 2.349 230 Q HA 0.317 4.416 4.340 -0.402 0.000 0.254 230 Q C -0.888 174.991 176.000 -0.202 0.000 0.980 230 Q CA 0.198 55.942 55.803 -0.098 0.000 0.924 230 Q CB 0.558 29.258 28.738 -0.064 0.000 1.209 230 Q HN 0.685 nan 8.270 nan 0.000 0.445 231 F N 2.049 122.022 119.950 0.038 0.000 2.754 231 F HA 0.344 4.630 4.527 -0.403 0.000 0.297 231 F C 1.653 177.544 175.800 0.152 0.000 1.122 231 F CA 0.614 58.678 58.000 0.106 0.000 1.400 231 F CB 0.325 39.428 39.000 0.173 0.000 1.117 231 F HN 0.838 nan 8.300 nan 0.000 0.587 232 G N 0.626 109.574 108.800 0.246 0.000 2.512 232 G HA2 -0.236 3.483 3.960 -0.402 0.000 0.254 232 G HA3 -0.236 3.483 3.960 -0.402 0.000 0.254 232 G C 0.959 175.981 174.900 0.204 0.000 1.199 232 G CA -0.314 44.899 45.100 0.189 0.000 0.941 232 G HN 0.506 nan 8.290 nan 0.000 0.569 233 G N 0.691 109.602 108.800 0.185 0.000 3.371 233 G HA2 0.650 4.368 3.960 -0.402 0.000 0.248 233 G HA3 0.650 4.368 3.960 -0.402 0.000 0.248 233 G C 0.762 175.744 174.900 0.136 0.000 1.161 233 G CA 1.348 46.534 45.100 0.143 0.000 0.796 233 G HN 1.889 nan 8.290 nan 0.000 0.539 234 A N 0.873 123.822 122.820 0.215 0.000 2.498 234 A HA 0.332 4.411 4.320 -0.402 0.000 0.239 234 A C 0.375 178.000 177.584 0.068 0.000 1.068 234 A CA -0.418 51.732 52.037 0.189 0.000 0.766 234 A CB 0.249 19.485 19.000 0.393 0.000 1.003 234 A HN 0.303 nan 8.150 nan 0.000 0.497 235 N N 0.453 119.102 118.700 -0.084 0.000 2.458 235 N HA 0.305 4.804 4.740 -0.402 0.000 0.258 235 N C -0.774 174.676 175.510 -0.100 0.000 1.219 235 N CA 0.232 53.102 53.050 -0.300 0.000 0.902 235 N CB 0.960 38.941 38.487 -0.844 0.000 1.076 235 N HN 0.317 nan 8.380 nan 0.000 0.455 236 V N 1.271 121.151 119.914 -0.058 0.000 2.524 236 V HA 0.304 4.183 4.120 -0.402 0.000 0.297 236 V C -0.223 175.983 176.094 0.186 0.000 1.035 236 V CA -0.694 61.671 62.300 0.108 0.000 0.867 236 V CB 1.661 33.336 31.823 -0.246 0.000 1.004 236 V HN 0.562 nan 8.190 nan 0.000 0.426 237 S N 2.344 118.168 115.700 0.206 0.000 2.537 237 S HA 0.974 5.203 4.470 -0.402 0.000 0.301 237 S C 0.332 174.671 174.600 -0.435 0.000 1.092 237 S CA -0.040 58.090 58.200 -0.117 0.000 1.048 237 S CB 2.074 65.303 63.200 0.049 0.000 1.053 237 S HN 1.184 nan 8.310 nan 0.000 0.501 238 G N 0.723 108.822 108.800 -1.167 0.000 2.650 238 G HA2 0.713 4.432 3.960 -0.402 0.000 0.310 238 G HA3 0.713 4.432 3.960 -0.402 0.000 0.310 238 G C -2.079 172.047 174.900 -1.289 0.000 1.270 238 G CA -0.628 43.796 45.100 -1.127 0.000 0.810 238 G HN 0.483 nan 8.290 nan 0.000 0.493 239 F N -0.441 119.379 119.950 -0.218 0.000 2.603 239 F HA 0.798 5.084 4.527 -0.401 0.000 0.317 239 F C 0.066 175.858 175.800 -0.013 0.000 1.066 239 F CA -0.733 57.195 58.000 -0.120 0.000 0.941 239 F CB 2.749 41.684 39.000 -0.108 0.000 1.291 239 F HN 0.455 nan 8.300 nan 0.000 0.472 240 Q N 1.485 121.390 119.800 0.176 0.000 2.320 240 Q HA 0.471 4.570 4.340 -0.402 0.000 0.272 240 Q C -1.167 174.881 176.000 0.080 0.000 1.023 240 Q CA -0.353 55.531 55.803 0.134 0.000 0.855 240 Q CB 2.821 31.657 28.738 0.164 0.000 1.367 240 Q HN 0.862 nan 8.270 nan 0.000 0.406 241 I N 2.556 123.141 120.570 0.025 0.000 4.323 241 I HA 0.195 4.124 4.170 -0.402 0.000 0.328 241 I C -0.668 175.423 176.117 -0.044 0.000 1.310 241 I CA 0.333 61.635 61.300 0.002 0.000 1.186 241 I CB 1.924 39.907 38.000 -0.028 0.000 1.130 241 I HN 0.362 nan 8.210 nan 0.000 0.411 242 V N 1.973 121.824 119.914 -0.105 0.000 2.370 242 V HA 0.316 4.194 4.120 -0.402 0.000 0.283 242 V C -0.702 175.163 176.094 -0.380 0.000 1.023 242 V CA -0.663 61.473 62.300 -0.273 0.000 0.857 242 V CB 1.408 32.991 31.823 -0.400 0.000 0.985 242 V HN 0.020 nan 8.190 nan 0.000 0.443 243 D N 3.724 123.955 120.400 -0.282 0.000 2.443 243 D HA 0.235 4.633 4.640 -0.402 0.000 0.221 243 D C 0.293 176.499 176.300 -0.157 0.000 1.097 243 D CA -0.293 53.612 54.000 -0.157 0.000 0.865 243 D CB 0.975 41.736 40.800 -0.065 0.000 1.034 243 D HN 0.516 nan 8.370 nan 0.000 0.511 244 Y N 1.240 121.562 120.300 0.038 0.000 2.632 244 Y HA -0.014 4.295 4.550 -0.402 0.000 0.301 244 Y C 1.558 177.482 175.900 0.039 0.000 1.172 244 Y CA 0.253 58.378 58.100 0.041 0.000 1.328 244 Y CB 0.311 38.804 38.460 0.055 0.000 1.016 244 Y HN 0.326 nan 8.280 nan 0.000 0.529 245 D N -0.772 119.709 120.400 0.134 0.000 2.360 245 D HA -0.036 4.363 4.640 -0.402 0.000 0.210 245 D C 0.019 176.350 176.300 0.051 0.000 1.047 245 D CA 0.346 54.401 54.000 0.091 0.000 0.854 245 D CB -0.011 40.836 40.800 0.078 0.000 0.936 245 D HN 0.224 nan 8.370 nan 0.000 0.514 246 D N -0.036 120.381 120.400 0.028 0.000 2.389 246 D HA -0.013 4.386 4.640 -0.402 0.000 0.247 246 D C 1.502 177.818 176.300 0.027 0.000 1.128 246 D CA 0.055 54.060 54.000 0.008 0.000 0.884 246 D CB 1.292 42.076 40.800 -0.026 0.000 1.194 246 D HN -0.088 nan 8.370 nan 0.000 0.441 247 S N 3.453 119.168 115.700 0.026 0.000 2.370 247 S HA -0.231 3.998 4.470 -0.402 0.000 0.226 247 S C 2.150 176.779 174.600 0.047 0.000 1.033 247 S CA 0.682 58.904 58.200 0.036 0.000 1.011 247 S CB -0.501 62.715 63.200 0.028 0.000 0.852 247 S HN 0.599 nan 8.310 nan 0.000 0.457 248 L N 1.040 122.286 121.223 0.039 0.000 2.083 248 L HA -0.020 4.078 4.340 -0.402 0.000 0.209 248 L C 2.467 179.377 176.870 0.066 0.000 1.083 248 L CA 1.112 55.986 54.840 0.057 0.000 0.752 248 L CB -0.229 41.858 42.059 0.047 0.000 0.899 248 L HN 0.231 nan 8.230 nan 0.000 0.433 249 V N -1.692 118.238 119.914 0.028 0.000 2.407 249 V HA -0.203 3.675 4.120 -0.402 0.000 0.245 249 V C 2.517 178.693 176.094 0.138 0.000 1.041 249 V CA 1.712 64.025 62.300 0.020 0.000 1.040 249 V CB -0.020 31.760 31.823 -0.072 0.000 0.671 249 V HN 0.391 nan 8.190 nan 0.000 0.455 250 S N -0.248 115.523 115.700 0.117 0.000 2.370 250 S HA -0.200 4.028 4.470 -0.402 0.000 0.226 250 S C 2.036 176.705 174.600 0.114 0.000 1.033 250 S CA 1.324 59.599 58.200 0.125 0.000 1.011 250 S CB -0.253 63.001 63.200 0.090 0.000 0.852 250 S HN 0.467 nan 8.310 nan 0.000 0.457 251 K N 0.471 120.932 120.400 0.102 0.000 2.211 251 K HA 0.006 4.085 4.320 -0.402 0.000 0.203 251 K C 1.742 178.394 176.600 0.088 0.000 1.050 251 K CA 0.734 57.067 56.287 0.077 0.000 0.945 251 K CB -0.469 32.071 32.500 0.066 0.000 0.732 251 K HN 0.511 nan 8.250 nan 0.000 0.451 252 F N 1.211 121.147 119.950 -0.023 0.000 2.128 252 F HA -0.090 4.196 4.527 -0.403 0.000 0.295 252 F C 1.936 177.729 175.800 -0.012 0.000 1.100 252 F CA 0.837 58.793 58.000 -0.073 0.000 1.260 252 F CB -0.125 38.755 39.000 -0.200 0.000 1.009 252 F HN -0.206 nan 8.300 nan 0.000 0.476 253 I N 1.055 121.739 120.570 0.190 0.000 2.756 253 I HA -0.196 3.732 4.170 -0.402 0.000 0.262 253 I C 2.133 178.277 176.117 0.044 0.000 1.225 253 I CA 1.100 62.489 61.300 0.148 0.000 1.472 253 I CB -0.636 37.521 38.000 0.262 0.000 1.094 253 I HN 0.266 nan 8.210 nan 0.000 0.454 254 E N 0.070 120.272 120.200 0.004 0.000 2.031 254 E HA -0.282 3.827 4.350 -0.402 0.000 0.193 254 E C 2.318 178.862 176.600 -0.094 0.000 0.994 254 E CA 1.304 57.687 56.400 -0.028 0.000 0.800 254 E CB -0.135 29.555 29.700 -0.017 0.000 0.752 254 E HN 0.402 nan 8.360 nan 0.000 0.447 255 R N 0.251 120.661 120.500 -0.151 0.000 2.075 255 R HA -0.117 3.981 4.340 -0.402 0.000 0.226 255 R C 2.297 178.437 176.300 -0.266 0.000 1.114 255 R CA 0.988 56.964 56.100 -0.207 0.000 0.972 255 R CB -0.325 29.844 30.300 -0.219 0.000 0.869 255 R HN 0.357 nan 8.270 nan 0.000 0.437 256 W N 1.986 122.953 121.300 -0.555 0.000 2.355 256 W HA -0.196 4.222 4.660 -0.404 0.000 0.309 256 W C 1.887 178.212 176.519 -0.323 0.000 1.206 256 W CA 2.091 59.106 57.345 -0.549 0.000 1.284 256 W CB -0.547 28.448 29.460 -0.774 0.000 1.145 256 W HN 0.269 nan 8.180 nan 0.000 0.502 257 S N -0.181 115.470 115.700 -0.081 0.000 2.500 257 S HA -0.189 4.040 4.470 -0.402 0.000 0.239 257 S C 1.395 175.733 174.600 -0.437 0.000 0.989 257 S CA 1.726 59.849 58.200 -0.128 0.000 0.951 257 S CB -0.965 62.241 63.200 0.010 0.000 0.759 257 S HN 0.334 nan 8.310 nan 0.000 0.523 258 T N -0.981 113.293 114.554 -0.466 0.000 3.132 258 T HA 0.467 4.576 4.350 -0.402 0.000 0.274 258 T C 0.262 174.647 174.700 -0.524 0.000 1.011 258 T CA -0.660 61.102 62.100 -0.562 0.000 0.899 258 T CB -0.420 68.274 68.868 -0.289 0.000 1.089 258 T HN 0.296 nan 8.240 nan 0.000 0.543 259 L N 1.703 122.602 121.223 -0.540 0.000 2.452 259 L HA 0.387 4.486 4.340 -0.402 0.000 0.267 259 L C 0.794 177.544 176.870 -0.200 0.000 1.188 259 L CA -0.631 53.990 54.840 -0.365 0.000 0.821 259 L CB 0.573 42.326 42.059 -0.510 0.000 1.102 259 L HN 0.333 nan 8.230 nan 0.000 0.470 260 E N 1.279 121.476 120.200 -0.004 0.000 2.257 260 E HA -0.060 4.049 4.350 -0.402 0.000 0.278 260 E C 0.538 177.186 176.600 0.080 0.000 1.049 260 E CA -0.258 56.191 56.400 0.082 0.000 0.876 260 E CB 1.124 30.855 29.700 0.053 0.000 1.035 260 E HN 0.564 nan 8.360 nan 0.000 0.419 261 E N 4.748 124.999 120.200 0.086 0.000 2.160 261 E HA -0.226 3.883 4.350 -0.402 0.000 0.195 261 E C 1.131 177.729 176.600 -0.004 0.000 0.991 261 E CA 1.575 57.986 56.400 0.019 0.000 0.810 261 E CB 0.216 29.900 29.700 -0.027 0.000 0.742 261 E HN 0.390 nan 8.360 nan 0.000 0.466 262 K N 0.219 120.612 120.400 -0.012 0.000 2.026 262 K HA -0.163 3.916 4.320 -0.402 0.000 0.208 262 K C 2.114 178.671 176.600 -0.072 0.000 1.048 262 K CA 1.594 57.860 56.287 -0.035 0.000 0.929 262 K CB -0.237 32.243 32.500 -0.032 0.000 0.713 262 K HN 0.152 nan 8.250 nan 0.000 0.439 263 E N -0.494 119.651 120.200 -0.093 0.000 2.299 263 E HA -0.068 4.041 4.350 -0.402 0.000 0.193 263 E C -0.486 175.809 176.600 -0.508 0.000 0.998 263 E CA 0.641 56.882 56.400 -0.265 0.000 0.851 263 E CB 0.242 29.800 29.700 -0.235 0.000 0.795 263 E HN 0.190 nan 8.360 nan 0.000 0.492 264 Y N -0.321 119.929 120.300 -0.083 0.000 2.544 264 Y HA 0.335 4.643 4.550 -0.404 0.000 0.347 264 Y C -2.380 173.454 175.900 -0.110 0.000 1.089 264 Y CA -3.034 54.999 58.100 -0.111 0.000 1.230 264 Y CB 1.404 39.737 38.460 -0.212 0.000 1.101 264 Y HN -0.090 nan 8.280 nan 0.000 0.641 265 P HA 0.114 nan 4.420 nan 0.000 0.260 265 P C 0.997 178.356 177.300 0.097 0.000 1.185 265 P CA 1.813 64.949 63.100 0.059 0.000 0.763 265 P CB 0.617 32.354 31.700 0.061 0.000 0.776 266 G N 1.968 110.813 108.800 0.075 0.000 2.238 266 G HA2 -0.139 3.580 3.960 -0.402 0.000 0.217 266 G HA3 -0.139 3.580 3.960 -0.402 0.000 0.217 266 G C 0.526 175.509 174.900 0.137 0.000 0.996 266 G CA 0.087 45.277 45.100 0.151 0.000 0.632 266 G HN 0.799 nan 8.290 nan 0.000 0.503 267 A N -1.132 121.571 122.820 -0.195 0.000 2.529 267 A HA 0.646 4.724 4.320 -0.402 0.000 0.269 267 A C 1.171 178.504 177.584 -0.419 0.000 1.509 267 A CA 1.016 52.522 52.037 -0.885 0.000 0.857 267 A CB -0.098 17.929 19.000 -1.623 0.000 1.531 267 A HN 1.754 nan 8.150 nan 0.000 0.541 268 H N -0.746 117.895 119.070 -0.715 0.000 2.819 268 H HA -0.134 4.181 4.556 -0.402 0.000 0.315 268 H C -0.060 175.185 175.328 -0.139 0.000 1.242 268 H CA 1.141 56.991 56.048 -0.331 0.000 1.157 268 H CB -1.732 27.907 29.762 -0.206 0.000 1.451 268 H HN 1.247 nan 8.280 nan 0.000 0.430 269 T N -4.712 109.905 114.554 0.104 0.000 2.865 269 T HA 0.815 4.924 4.350 -0.402 0.000 0.294 269 T C 1.064 175.939 174.700 0.291 0.000 1.119 269 T CA -0.297 61.944 62.100 0.236 0.000 1.007 269 T CB 1.765 70.817 68.868 0.306 0.000 1.225 269 T HN 0.169 nan 8.240 nan 0.000 0.515 270 A N 0.589 123.523 122.820 0.190 0.000 2.044 270 A HA 0.418 4.497 4.320 -0.402 0.000 0.213 270 A C 1.488 179.115 177.584 0.072 0.000 1.169 270 A CA 1.239 53.347 52.037 0.117 0.000 0.724 270 A CB -0.795 18.221 19.000 0.026 0.000 0.840 270 A HN 1.250 nan 8.150 nan 0.000 0.463 271 T N -3.405 111.202 114.554 0.088 0.000 2.844 271 T HA 0.705 4.814 4.350 -0.402 0.000 0.274 271 T C -0.476 174.374 174.700 0.249 0.000 0.991 271 T CA -0.753 61.395 62.100 0.080 0.000 0.983 271 T CB 1.440 70.290 68.868 -0.031 0.000 1.310 271 T HN 0.376 nan 8.240 nan 0.000 0.596 272 I N 0.330 121.054 120.570 0.257 0.000 2.731 272 I HA 0.316 4.245 4.170 -0.402 0.000 0.289 272 I C -0.952 175.266 176.117 0.168 0.000 1.399 272 I CA -0.892 60.484 61.300 0.127 0.000 1.048 272 I CB 2.161 40.061 38.000 -0.165 0.000 1.345 272 I HN 0.778 nan 8.210 nan 0.000 0.425 273 K N 5.918 126.408 120.400 0.150 0.000 2.319 273 K HA 0.057 4.136 4.320 -0.402 0.000 0.265 273 K C 0.619 177.289 176.600 0.117 0.000 1.000 273 K CA -0.020 56.360 56.287 0.156 0.000 0.943 273 K CB 0.650 33.206 32.500 0.094 0.000 0.950 273 K HN 0.596 nan 8.250 nan 0.000 0.485 274 Y N -0.209 120.156 120.300 0.109 0.000 2.333 274 Y HA -0.227 4.082 4.550 -0.401 0.000 0.290 274 Y C 2.058 178.017 175.900 0.099 0.000 1.144 274 Y CA 1.387 59.530 58.100 0.072 0.000 1.228 274 Y CB -1.030 37.475 38.460 0.074 0.000 0.985 274 Y HN 0.682 nan 8.280 nan 0.000 0.542 275 T N -2.557 111.726 114.554 -0.452 0.000 2.821 275 T HA -0.149 3.960 4.350 -0.402 0.000 0.267 275 T C 1.823 176.597 174.700 0.124 0.000 1.046 275 T CA 1.334 63.330 62.100 -0.173 0.000 1.139 275 T CB -0.797 67.980 68.868 -0.151 0.000 0.871 275 T HN 0.422 nan 8.240 nan 0.000 0.454 276 S N 1.940 117.703 115.700 0.105 0.000 2.371 276 S HA 0.220 4.449 4.470 -0.402 0.000 0.224 276 S C 2.667 177.314 174.600 0.079 0.000 1.029 276 S CA 0.742 59.040 58.200 0.164 0.000 0.978 276 S CB -0.780 62.491 63.200 0.119 0.000 0.833 276 S HN 0.747 nan 8.310 nan 0.000 0.466 277 A N 1.747 124.549 122.820 -0.030 0.000 1.940 277 A HA -0.013 4.065 4.320 -0.402 0.000 0.219 277 A C 2.048 179.662 177.584 0.050 0.000 1.176 277 A CA 1.147 53.123 52.037 -0.102 0.000 0.631 277 A CB -0.755 18.159 19.000 -0.144 0.000 0.814 277 A HN 0.462 nan 8.150 nan 0.000 0.446 278 L N -0.865 120.424 121.223 0.110 0.000 2.275 278 L HA -0.112 3.987 4.340 -0.402 0.000 0.215 278 L C 2.607 179.601 176.870 0.206 0.000 1.119 278 L CA 1.417 56.342 54.840 0.143 0.000 0.790 278 L CB -0.768 41.374 42.059 0.139 0.000 0.919 278 L HN 0.357 nan 8.230 nan 0.000 0.443 279 T N -1.196 113.527 114.554 0.281 0.000 2.698 279 T HA -0.220 3.889 4.350 -0.402 0.000 0.260 279 T C 1.697 176.510 174.700 0.188 0.000 1.044 279 T CA 1.135 63.444 62.100 0.349 0.000 1.149 279 T CB -0.376 68.840 68.868 0.579 0.000 0.864 279 T HN 0.274 nan 8.240 nan 0.000 0.419 280 Y N 2.328 122.685 120.300 0.095 0.000 2.062 280 Y HA -0.311 3.999 4.550 -0.401 0.000 0.276 280 Y C 2.179 178.114 175.900 0.059 0.000 1.189 280 Y CA 1.945 60.091 58.100 0.077 0.000 1.130 280 Y CB -0.300 38.153 38.460 -0.012 0.000 0.959 280 Y HN 0.166 nan 8.280 nan 0.000 0.499 281 D N -0.069 120.399 120.400 0.115 0.000 2.144 281 D HA -0.185 4.214 4.640 -0.402 0.000 0.199 281 D C 2.274 178.515 176.300 -0.099 0.000 0.984 281 D CA 1.356 55.339 54.000 -0.028 0.000 0.834 281 D CB -0.679 40.145 40.800 0.040 0.000 0.955 281 D HN 0.516 nan 8.370 nan 0.000 0.465 282 A N 0.526 123.335 122.820 -0.018 0.000 1.940 282 A HA -0.167 3.912 4.320 -0.402 0.000 0.219 282 A C 2.492 179.995 177.584 -0.135 0.000 1.176 282 A CA 1.267 53.294 52.037 -0.018 0.000 0.631 282 A CB -0.677 18.381 19.000 0.097 0.000 0.814 282 A HN 0.173 nan 8.150 nan 0.000 0.446 283 V N -0.145 119.633 119.914 -0.228 0.000 2.453 283 V HA -0.277 3.601 4.120 -0.402 0.000 0.247 283 V C 2.690 178.581 176.094 -0.339 0.000 1.048 283 V CA 2.168 64.319 62.300 -0.248 0.000 1.049 283 V CB -0.704 30.950 31.823 -0.282 0.000 0.672 283 V HN 0.824 nan 8.190 nan 0.000 0.457 284 Q N -0.143 119.250 119.800 -0.680 0.000 2.084 284 Q HA -0.188 3.910 4.340 -0.402 0.000 0.202 284 Q C 2.200 177.910 176.000 -0.484 0.000 0.978 284 Q CA 2.206 57.335 55.803 -1.123 0.000 0.844 284 Q CB -0.115 27.701 28.738 -1.537 0.000 0.898 284 Q HN 0.473 nan 8.270 nan 0.000 0.426 285 V N 0.731 120.478 119.914 -0.279 0.000 2.307 285 V HA -0.290 3.589 4.120 -0.402 0.000 0.245 285 V C 2.332 178.366 176.094 -0.100 0.000 1.045 285 V CA 2.034 64.264 62.300 -0.117 0.000 1.024 285 V CB -0.465 31.365 31.823 0.011 0.000 0.651 285 V HN 0.454 nan 8.190 nan 0.000 0.449 286 M N -0.756 118.803 119.600 -0.069 0.000 2.086 286 M HA -0.185 4.053 4.480 -0.402 0.000 0.261 286 M C 2.313 178.677 176.300 0.107 0.000 1.067 286 M CA 2.259 57.550 55.300 -0.014 0.000 1.116 286 M CB -0.875 31.819 32.600 0.156 0.000 1.348 286 M HN 0.294 nan 8.290 nan 0.000 0.407 287 T N 0.286 114.914 114.554 0.124 0.000 2.624 287 T HA -0.187 3.922 4.350 -0.402 0.000 0.268 287 T C 1.761 176.585 174.700 0.206 0.000 1.041 287 T CA 1.614 63.857 62.100 0.238 0.000 1.159 287 T CB -0.257 68.655 68.868 0.074 0.000 0.863 287 T HN 0.341 nan 8.240 nan 0.000 0.434 288 E N 0.922 121.135 120.200 0.023 0.000 2.038 288 E HA -0.097 4.012 4.350 -0.402 0.000 0.195 288 E C 2.593 179.195 176.600 0.003 0.000 1.000 288 E CA 1.289 57.697 56.400 0.014 0.000 0.803 288 E CB -0.796 28.875 29.700 -0.048 0.000 0.750 288 E HN 0.514 nan 8.360 nan 0.000 0.448 289 A N 0.787 123.550 122.820 -0.094 0.000 1.903 289 A HA -0.214 3.865 4.320 -0.402 0.000 0.219 289 A C 2.096 179.559 177.584 -0.201 0.000 1.191 289 A CA 1.729 53.639 52.037 -0.211 0.000 0.638 289 A CB -0.931 17.824 19.000 -0.408 0.000 0.823 289 A HN 0.192 nan 8.150 nan 0.000 0.451 290 F N -0.377 119.532 119.950 -0.069 0.000 2.325 290 F HA -0.006 4.263 4.527 -0.429 0.000 0.299 290 F C 2.493 178.211 175.800 -0.137 0.000 1.090 290 F CA 1.132 59.016 58.000 -0.192 0.000 1.392 290 F CB -0.150 38.603 39.000 -0.412 0.000 1.053 290 F HN 0.150 nan 8.300 nan 0.000 0.521 291 R N -0.322 120.309 120.500 0.219 0.000 2.240 291 R HA -0.005 4.094 4.340 -0.402 0.000 0.203 291 R C 1.437 177.806 176.300 0.114 0.000 1.011 291 R CA 0.858 57.106 56.100 0.247 0.000 1.007 291 R CB -0.525 29.953 30.300 0.295 0.000 0.911 291 R HN 0.385 nan 8.270 nan 0.000 0.468 292 N N 0.619 119.353 118.700 0.057 0.000 2.207 292 N HA -0.020 4.479 4.740 -0.402 0.000 0.182 292 N C 1.693 177.211 175.510 0.014 0.000 1.020 292 N CA 0.485 53.548 53.050 0.021 0.000 0.858 292 N CB 0.063 38.545 38.487 -0.009 0.000 0.991 292 N HN 0.022 nan 8.380 nan 0.000 0.427 293 L N 0.986 122.211 121.223 0.004 0.000 1.943 293 L HA -0.182 3.916 4.340 -0.402 0.000 0.215 293 L C 2.490 179.372 176.870 0.020 0.000 1.074 293 L CA 1.390 56.234 54.840 0.008 0.000 0.759 293 L CB -0.480 41.589 42.059 0.017 0.000 0.888 293 L HN 0.155 nan 8.230 nan 0.000 0.433 294 R N 0.130 120.646 120.500 0.027 0.000 2.133 294 R HA -0.255 3.843 4.340 -0.402 0.000 0.247 294 R C 2.361 178.686 176.300 0.041 0.000 1.151 294 R CA 1.849 57.966 56.100 0.030 0.000 0.971 294 R CB -0.322 30.009 30.300 0.052 0.000 0.866 294 R HN 0.296 nan 8.270 nan 0.000 0.447 295 K N 0.727 121.156 120.400 0.049 0.000 2.152 295 K HA -0.192 3.887 4.320 -0.402 0.000 0.206 295 K C 1.469 178.084 176.600 0.027 0.000 1.048 295 K CA 1.527 57.838 56.287 0.040 0.000 0.933 295 K CB 0.119 32.643 32.500 0.039 0.000 0.721 295 K HN 0.232 nan 8.250 nan 0.000 0.447 296 Q N -0.050 119.763 119.800 0.022 0.000 2.280 296 Q HA 0.102 4.201 4.340 -0.402 0.000 0.202 296 Q C -0.405 175.606 176.000 0.017 0.000 0.903 296 Q CA -0.261 55.552 55.803 0.017 0.000 0.948 296 Q CB 0.689 29.435 28.738 0.012 0.000 1.058 296 Q HN 0.092 nan 8.270 nan 0.000 0.493 297 R N 1.264 121.775 120.500 0.019 0.000 3.301 297 R HA -0.196 3.902 4.340 -0.402 0.000 0.249 297 R C -1.282 175.027 176.300 0.016 0.000 0.964 297 R CA 0.526 56.636 56.100 0.017 0.000 0.653 297 R CB -2.033 28.277 30.300 0.017 0.000 1.043 297 R HN 0.379 nan 8.270 nan 0.000 0.454 298 I N 1.965 122.544 120.570 0.016 0.000 2.301 298 I HA 0.056 3.985 4.170 -0.402 0.000 0.292 298 I C 0.870 176.999 176.117 0.020 0.000 1.046 298 I CA -0.587 60.726 61.300 0.022 0.000 1.282 298 I CB 1.078 39.093 38.000 0.026 0.000 1.409 298 I HN 0.077 nan 8.210 nan 0.000 0.484 299 E N 6.598 126.814 120.200 0.026 0.000 2.351 299 E HA 0.017 4.126 4.350 -0.402 0.000 0.266 299 E C 0.971 177.598 176.600 0.045 0.000 1.031 299 E CA 0.041 56.455 56.400 0.024 0.000 0.911 299 E CB 0.637 30.357 29.700 0.033 0.000 0.986 299 E HN 0.527 nan 8.360 nan 0.000 0.446 300 I N 2.089 122.661 120.570 0.003 0.000 2.142 300 I HA -0.054 3.875 4.170 -0.402 0.000 0.240 300 I C 1.377 177.655 176.117 0.268 0.000 1.078 300 I CA 0.780 62.099 61.300 0.032 0.000 1.343 300 I CB -1.514 36.234 38.000 -0.421 0.000 1.046 300 I HN 0.675 nan 8.210 nan 0.000 0.405 305 N N -0.087 118.562 118.700 -0.085 0.000 2.451 305 N HA 0.718 5.216 4.740 -0.402 0.000 0.308 305 N C 1.367 176.778 175.510 -0.164 0.000 0.699 305 N CA 1.548 54.541 53.050 -0.095 0.000 1.060 305 N CB -0.311 38.141 38.487 -0.058 0.000 1.865 305 N HN 2.509 nan 8.380 nan 0.000 1.333 306 A N 0.518 123.219 122.820 -0.198 0.000 2.046 306 A HA 0.209 4.288 4.320 -0.402 0.000 0.265 306 A C 1.348 178.690 177.584 -0.404 0.000 1.343 306 A CA 1.580 53.368 52.037 -0.416 0.000 0.749 306 A CB -1.797 16.791 19.000 -0.687 0.000 1.171 306 A HN 2.006 nan 8.150 nan 0.000 0.316 307 G N 0.488 109.198 108.800 -0.150 0.000 3.226 307 G HA2 0.430 4.148 3.960 -0.402 0.000 0.190 307 G HA3 0.430 4.148 3.960 -0.402 0.000 0.190 307 G C -0.114 174.841 174.900 0.092 0.000 1.988 307 G CA 0.276 45.342 45.100 -0.057 0.000 0.859 307 G HN 0.607 nan 8.290 nan 0.000 0.631 308 D N 0.270 120.748 120.400 0.129 0.000 2.487 308 D HA 0.116 4.514 4.640 -0.402 0.000 0.243 308 D C 1.692 178.169 176.300 0.294 0.000 1.154 308 D CA -0.041 54.062 54.000 0.171 0.000 0.876 308 D CB 1.175 42.030 40.800 0.092 0.000 1.161 308 D HN 0.423 nan 8.370 nan 0.000 0.478 309 c N 1.655 120.440 118.600 0.307 0.000 2.468 309 c HA 0.079 4.408 4.570 -0.402 0.000 0.277 309 c C 2.026 176.102 174.090 -0.024 0.000 1.400 309 c CA -0.368 56.018 56.329 0.095 0.000 1.770 309 c CB -0.941 41.618 42.510 0.082 0.000 1.905 309 c HN 0.601 nan 8.230 nan 0.000 0.519 310 L N 1.649 122.896 121.223 0.039 0.000 2.627 310 L HA 0.258 4.356 4.340 -0.402 0.000 0.232 310 L C 1.585 178.442 176.870 -0.021 0.000 1.150 310 L CA -0.094 54.734 54.840 -0.019 0.000 0.917 310 L CB -0.790 41.283 42.059 0.024 0.000 1.104 310 L HN 0.323 nan 8.230 nan 0.000 0.445 311 A N 1.483 124.307 122.820 0.007 0.000 2.565 311 A HA 0.079 4.158 4.320 -0.402 0.000 0.237 311 A C 0.282 177.844 177.584 -0.038 0.000 1.053 311 A CA 0.455 52.494 52.037 0.004 0.000 0.755 311 A CB -0.059 18.965 19.000 0.040 0.000 0.980 311 A HN 0.430 nan 8.150 nan 0.000 0.506 312 N N 3.020 121.700 118.700 -0.033 0.000 2.519 312 N HA 0.418 4.917 4.740 -0.402 0.000 0.291 312 N C -3.003 172.486 175.510 -0.034 0.000 1.107 312 N CA -0.988 52.034 53.050 -0.048 0.000 0.904 312 N CB 1.284 39.739 38.487 -0.054 0.000 1.500 312 N HN 0.448 nan 8.380 nan 0.000 0.510 313 P HA 0.332 nan 4.420 nan 0.000 0.269 313 P C -0.841 176.425 177.300 -0.056 0.000 1.215 313 P CA -0.450 62.620 63.100 -0.051 0.000 0.780 313 P CB 0.540 32.215 31.700 -0.043 0.000 0.898 314 A N 1.461 124.231 122.820 -0.084 0.000 2.310 314 A HA 0.492 4.571 4.320 -0.402 0.000 0.299 314 A C -0.433 177.099 177.584 -0.088 0.000 1.147 314 A CA -0.586 51.395 52.037 -0.092 0.000 0.818 314 A CB 0.832 19.737 19.000 -0.158 0.000 1.096 314 A HN 0.503 nan 8.150 nan 0.000 0.495 315 V N 3.921 123.804 119.914 -0.053 0.000 2.357 315 V HA 0.582 4.461 4.120 -0.402 0.000 0.284 315 V C -2.614 173.441 176.094 -0.065 0.000 1.018 315 V CA -1.928 60.336 62.300 -0.059 0.000 0.841 315 V CB 1.113 32.925 31.823 -0.017 0.000 0.991 315 V HN 0.768 nan 8.190 nan 0.000 0.437 316 P HA 0.263 nan 4.420 nan 0.000 0.276 316 P C 0.114 177.350 177.300 -0.107 0.000 1.243 316 P CA 0.671 63.597 63.100 -0.289 0.000 0.768 316 P CB 0.270 31.406 31.700 -0.940 0.000 0.856 317 W N 2.168 123.491 121.300 0.039 0.000 2.480 317 W HA 0.250 4.669 4.660 -0.402 0.000 0.337 317 W C 1.311 177.898 176.519 0.112 0.000 1.201 317 W CA -0.291 57.108 57.345 0.090 0.000 1.309 317 W CB -0.936 28.608 29.460 0.140 0.000 1.168 317 W HN 0.720 nan 8.180 nan 0.000 0.566 318 G N 0.217 109.077 108.800 0.099 0.000 2.464 318 G HA2 -0.061 3.658 3.960 -0.402 0.000 0.217 318 G HA3 -0.061 3.658 3.960 -0.402 0.000 0.217 318 G C 1.190 176.183 174.900 0.154 0.000 1.138 318 G CA 1.168 46.338 45.100 0.116 0.000 0.793 318 G HN 0.692 nan 8.290 nan 0.000 0.539 319 Q N 0.886 120.781 119.800 0.158 0.000 2.451 319 Q HA 0.067 4.166 4.340 -0.402 0.000 0.206 319 Q C 2.472 178.603 176.000 0.218 0.000 0.947 319 Q CA 0.651 56.556 55.803 0.170 0.000 0.937 319 Q CB -0.254 28.588 28.738 0.173 0.000 1.025 319 Q HN 0.408 nan 8.270 nan 0.000 0.511 320 G N 2.054 111.024 108.800 0.282 0.000 2.586 320 G HA2 -0.290 3.429 3.960 -0.402 0.000 0.218 320 G HA3 -0.290 3.429 3.960 -0.402 0.000 0.218 320 G C 1.512 176.655 174.900 0.405 0.000 1.216 320 G CA 1.931 47.269 45.100 0.397 0.000 0.786 320 G HN 0.398 nan 8.290 nan 0.000 0.583 321 V N -1.178 118.935 119.914 0.333 0.000 3.026 321 V HA 0.042 3.921 4.120 -0.402 0.000 0.265 321 V C 2.202 178.302 176.094 0.010 0.000 1.121 321 V CA 2.436 64.791 62.300 0.092 0.000 1.142 321 V CB -0.251 31.607 31.823 0.059 0.000 0.730 321 V HN 0.311 nan 8.190 nan 0.000 0.503 322 E N 0.939 121.180 120.200 0.068 0.000 2.075 322 E HA 0.101 4.210 4.350 -0.402 0.000 0.190 322 E C 1.933 178.524 176.600 -0.015 0.000 0.969 322 E CA 1.288 57.702 56.400 0.024 0.000 0.815 322 E CB -0.309 29.423 29.700 0.053 0.000 0.776 322 E HN 0.632 nan 8.360 nan 0.000 0.457 323 I N 0.993 121.576 120.570 0.023 0.000 2.208 323 I HA -0.259 3.670 4.170 -0.402 0.000 0.245 323 I C 2.512 178.561 176.117 -0.114 0.000 1.097 323 I CA 1.496 62.770 61.300 -0.044 0.000 1.363 323 I CB -0.333 37.709 38.000 0.070 0.000 1.051 323 I HN 0.271 nan 8.210 nan 0.000 0.413 324 E N 1.406 121.552 120.200 -0.091 0.000 2.058 324 E HA -0.291 3.818 4.350 -0.402 0.000 0.194 324 E C 2.410 178.875 176.600 -0.224 0.000 0.997 324 E CA 1.310 57.574 56.400 -0.226 0.000 0.801 324 E CB -0.058 29.328 29.700 -0.524 0.000 0.746 324 E HN 0.308 nan 8.360 nan 0.000 0.450 325 R N -0.129 120.265 120.500 -0.177 0.000 2.091 325 R HA -0.180 3.919 4.340 -0.402 0.000 0.238 325 R C 2.276 178.506 176.300 -0.116 0.000 1.136 325 R CA 1.425 57.446 56.100 -0.133 0.000 0.959 325 R CB -0.276 29.970 30.300 -0.090 0.000 0.856 325 R HN 0.232 nan 8.270 nan 0.000 0.437 326 A N 0.757 123.500 122.820 -0.128 0.000 1.873 326 A HA -0.116 3.963 4.320 -0.402 0.000 0.215 326 A C 2.175 179.668 177.584 -0.152 0.000 1.186 326 A CA 1.075 53.032 52.037 -0.133 0.000 0.616 326 A CB -0.491 18.407 19.000 -0.170 0.000 0.823 326 A HN 0.289 nan 8.150 nan 0.000 0.442 327 L N -0.470 120.627 121.223 -0.210 0.000 1.989 327 L HA -0.215 3.884 4.340 -0.402 0.000 0.211 327 L C 2.460 179.222 176.870 -0.179 0.000 1.071 327 L CA 1.861 56.564 54.840 -0.228 0.000 0.749 327 L CB -0.447 41.440 42.059 -0.286 0.000 0.890 327 L HN 0.310 nan 8.230 nan 0.000 0.431 328 K N -0.308 119.984 120.400 -0.180 0.000 2.362 328 K HA -0.144 3.935 4.320 -0.402 0.000 0.200 328 K C 1.894 178.544 176.600 0.083 0.000 1.046 328 K CA 0.868 57.105 56.287 -0.085 0.000 0.952 328 K CB -0.051 32.383 32.500 -0.111 0.000 0.753 328 K HN 0.458 nan 8.250 nan 0.000 0.466 329 Q N 0.507 120.319 119.800 0.021 0.000 2.392 329 Q HA 0.066 4.165 4.340 -0.402 0.000 0.203 329 Q C 0.029 176.056 176.000 0.046 0.000 0.917 329 Q CA -0.115 55.706 55.803 0.030 0.000 0.939 329 Q CB 0.613 29.345 28.738 -0.010 0.000 1.063 329 Q HN 0.007 nan 8.270 nan 0.000 0.516 330 V N 1.888 121.846 119.914 0.073 0.000 2.763 330 V HA -0.063 3.816 4.120 -0.402 0.000 0.306 330 V C -0.012 176.120 176.094 0.065 0.000 1.059 330 V CA 0.655 62.994 62.300 0.066 0.000 1.138 330 V CB 0.982 32.853 31.823 0.081 0.000 0.940 330 V HN 0.247 nan 8.190 nan 0.000 0.489 331 Q N 3.893 123.694 119.800 0.002 0.000 2.269 331 Q HA 0.660 4.759 4.340 -0.402 0.000 0.263 331 Q C -1.312 174.658 176.000 -0.049 0.000 0.983 331 Q CA -0.464 55.314 55.803 -0.041 0.000 0.777 331 Q CB 2.045 30.759 28.738 -0.040 0.000 1.273 331 Q HN 0.733 nan 8.270 nan 0.000 0.440 332 V N -0.117 119.755 119.914 -0.070 0.000 3.202 332 V HA 0.717 4.596 4.120 -0.402 0.000 0.306 332 V C -1.372 174.685 176.094 -0.062 0.000 1.283 332 V CA -1.047 61.216 62.300 -0.063 0.000 1.065 332 V CB 2.108 33.881 31.823 -0.082 0.000 1.079 332 V HN 0.768 nan 8.190 nan 0.000 0.448 333 E N -0.083 120.095 120.200 -0.037 0.000 2.166 333 E HA 0.775 4.884 4.350 -0.402 0.000 0.275 333 E C -0.017 176.581 176.600 -0.002 0.000 0.941 333 E CA 0.413 56.797 56.400 -0.026 0.000 0.784 333 E CB 1.615 31.308 29.700 -0.013 0.000 1.115 333 E HN 1.255 nan 8.360 nan 0.000 0.399 334 G N 2.479 111.275 108.800 -0.007 0.000 3.176 334 G HA2 0.220 3.939 3.960 -0.402 0.000 0.272 334 G HA3 0.220 3.939 3.960 -0.402 0.000 0.272 334 G C 0.461 175.362 174.900 0.002 0.000 1.349 334 G CA -0.712 44.407 45.100 0.031 0.000 0.953 334 G HN 0.569 nan 8.290 nan 0.000 0.559 335 L N 0.335 121.549 121.223 -0.014 0.000 2.189 335 L HA -0.088 4.011 4.340 -0.402 0.000 0.214 335 L C 2.412 179.203 176.870 -0.133 0.000 1.097 335 L CA 1.850 56.593 54.840 -0.160 0.000 0.764 335 L CB -0.321 41.529 42.059 -0.348 0.000 0.900 335 L HN 0.529 nan 8.230 nan 0.000 0.436 336 S N -1.003 114.656 115.700 -0.070 0.000 2.573 336 S HA 0.473 4.702 4.470 -0.402 0.000 0.244 336 S C 0.835 175.413 174.600 -0.038 0.000 0.984 336 S CA -0.048 58.121 58.200 -0.051 0.000 1.001 336 S CB 0.238 63.428 63.200 -0.017 0.000 0.788 336 S HN 0.593 nan 8.310 nan 0.000 0.456 337 G N 2.355 111.127 108.800 -0.046 0.000 2.488 337 G HA2 -0.274 3.445 3.960 -0.402 0.000 0.237 337 G HA3 -0.274 3.445 3.960 -0.402 0.000 0.237 337 G C -0.489 174.387 174.900 -0.040 0.000 1.209 337 G CA -0.294 44.783 45.100 -0.038 0.000 0.929 337 G HN 0.639 nan 8.290 nan 0.000 0.578 338 N N 0.781 119.459 118.700 -0.038 0.000 2.420 338 N HA 0.340 4.838 4.740 -0.402 0.000 0.262 338 N C -0.141 175.318 175.510 -0.085 0.000 1.144 338 N CA -0.144 52.871 53.050 -0.058 0.000 0.952 338 N CB -0.021 38.430 38.487 -0.058 0.000 1.081 338 N HN 0.428 nan 8.380 nan 0.000 0.480 339 I N 3.601 124.090 120.570 -0.135 0.000 2.321 339 I HA 0.294 4.223 4.170 -0.402 0.000 0.291 339 I C 0.140 176.027 176.117 -0.383 0.000 0.998 339 I CA -0.323 60.819 61.300 -0.262 0.000 1.227 339 I CB 1.186 39.065 38.000 -0.202 0.000 1.368 339 I HN 0.403 nan 8.210 nan 0.000 0.466 340 K N 6.838 126.859 120.400 -0.631 0.000 2.583 340 K HA 0.457 4.535 4.320 -0.402 0.000 0.260 340 K C -2.060 174.164 176.600 -0.627 0.000 0.931 340 K CA -0.539 55.435 56.287 -0.521 0.000 0.849 340 K CB 1.645 34.020 32.500 -0.209 0.000 1.347 340 K HN 0.325 nan 8.250 nan 0.000 0.425 341 F N 2.102 122.057 119.950 0.008 0.000 2.522 341 F HA 0.272 4.567 4.527 -0.388 0.000 0.324 341 F C 0.790 176.593 175.800 0.005 0.000 1.077 341 F CA -0.668 57.340 58.000 0.013 0.000 0.944 341 F CB 1.169 40.165 39.000 -0.007 0.000 1.175 341 F HN 0.594 nan 8.300 nan 0.000 0.468 342 D N 0.219 120.738 120.400 0.199 0.000 2.414 342 D HA 0.043 4.441 4.640 -0.402 0.000 0.259 342 D C 0.986 177.336 176.300 0.084 0.000 1.269 342 D CA -0.391 53.675 54.000 0.109 0.000 1.028 342 D CB 0.201 41.051 40.800 0.083 0.000 1.093 342 D HN 0.754 nan 8.370 nan 0.000 0.545 343 Q N -0.918 118.901 119.800 0.032 0.000 2.291 343 Q HA -0.112 3.987 4.340 -0.402 0.000 0.205 343 Q C 0.211 176.193 176.000 -0.029 0.000 0.970 343 Q CA 0.978 56.776 55.803 -0.009 0.000 0.876 343 Q CB -0.356 28.369 28.738 -0.022 0.000 0.935 343 Q HN 0.311 nan 8.270 nan 0.000 0.455 344 N N 0.473 119.173 118.700 -0.000 0.000 2.313 344 N HA 0.124 4.623 4.740 -0.402 0.000 0.207 344 N C 0.395 175.911 175.510 0.011 0.000 1.141 344 N CA 0.784 53.829 53.050 -0.008 0.000 0.830 344 N CB 0.994 39.481 38.487 0.000 0.000 1.008 344 N HN 0.521 nan 8.380 nan 0.000 0.481 345 G N 0.748 109.554 108.800 0.009 0.000 2.168 345 G HA2 -0.292 3.426 3.960 -0.402 0.000 0.257 345 G HA3 -0.292 3.426 3.960 -0.402 0.000 0.257 345 G C 0.084 175.076 174.900 0.154 0.000 0.997 345 G CA 0.227 45.309 45.100 -0.030 0.000 0.708 345 G HN 0.202 nan 8.290 nan 0.000 0.520 346 K N 0.242 120.779 120.400 0.228 0.000 2.118 346 K HA 0.351 4.429 4.320 -0.402 0.000 0.267 346 K C 0.808 177.607 176.600 0.331 0.000 0.991 346 K CA -0.825 55.617 56.287 0.257 0.000 0.916 346 K CB 0.747 33.352 32.500 0.174 0.000 1.041 346 K HN 0.116 nan 8.250 nan 0.000 0.455 347 R N 2.632 123.281 120.500 0.249 0.000 2.489 347 R HA 0.185 4.283 4.340 -0.402 0.000 0.287 347 R C 0.535 177.002 176.300 0.279 0.000 1.053 347 R CA 0.100 56.260 56.100 0.100 0.000 1.036 347 R CB -0.417 29.846 30.300 -0.061 0.000 0.966 347 R HN 0.649 nan 8.270 nan 0.000 0.432 348 I N -1.222 119.452 120.570 0.174 0.000 2.969 348 I HA 0.378 4.307 4.170 -0.402 0.000 0.307 348 I C -0.415 175.718 176.117 0.027 0.000 1.149 348 I CA -1.144 60.242 61.300 0.143 0.000 1.008 348 I CB 2.109 40.141 38.000 0.055 0.000 1.232 348 I HN 0.431 nan 8.210 nan 0.000 0.435 349 N N 1.738 120.360 118.700 -0.129 0.000 2.738 349 N HA -0.235 4.263 4.740 -0.402 0.000 0.249 349 N C -1.321 174.126 175.510 -0.106 0.000 1.047 349 N CA 1.551 54.504 53.050 -0.163 0.000 0.707 349 N CB -1.309 37.115 38.487 -0.106 0.000 0.937 349 N HN 0.767 nan 8.380 nan 0.000 0.545 350 Y N -3.488 116.789 120.300 -0.038 0.000 2.602 350 Y HA 0.863 5.172 4.550 -0.401 0.000 0.330 350 Y C 0.375 176.287 175.900 0.021 0.000 1.114 350 Y CA -1.066 57.021 58.100 -0.021 0.000 1.182 350 Y CB 1.188 39.649 38.460 0.003 0.000 1.305 350 Y HN -0.090 nan 8.280 nan 0.000 0.502 351 T N 2.708 117.407 114.554 0.242 0.000 2.841 351 T HA 0.596 4.705 4.350 -0.402 0.000 0.283 351 T C -0.857 174.044 174.700 0.335 0.000 1.000 351 T CA -0.558 61.660 62.100 0.196 0.000 0.977 351 T CB 0.831 69.683 68.868 -0.028 0.000 0.979 351 T HN 0.572 nan 8.240 nan 0.000 0.446 352 I N 3.526 124.348 120.570 0.421 0.000 2.389 352 I HA 0.338 4.267 4.170 -0.402 0.000 0.288 352 I C -0.053 176.246 176.117 0.304 0.000 0.999 352 I CA -1.012 60.487 61.300 0.333 0.000 1.129 352 I CB 1.466 39.664 38.000 0.330 0.000 1.288 352 I HN 0.436 nan 8.210 nan 0.000 0.444 353 N N 6.003 124.825 118.700 0.203 0.000 2.518 353 N HA 0.359 4.857 4.740 -0.402 0.000 0.266 353 N C -0.649 174.919 175.510 0.096 0.000 1.196 353 N CA -0.013 53.132 53.050 0.159 0.000 0.947 353 N CB 1.274 39.823 38.487 0.103 0.000 1.098 353 N HN 0.380 nan 8.380 nan 0.000 0.450 354 I N 3.089 123.664 120.570 0.008 0.000 2.339 354 I HA 0.267 4.195 4.170 -0.402 0.000 0.290 354 I C -0.070 175.897 176.117 -0.248 0.000 0.994 354 I CA -0.248 60.942 61.300 -0.183 0.000 1.191 354 I CB 0.858 38.726 38.000 -0.219 0.000 1.343 354 I HN 0.154 nan 8.210 nan 0.000 0.458 355 M N 5.440 124.760 119.600 -0.465 0.000 2.528 355 M HA 0.560 4.798 4.480 -0.402 0.000 0.321 355 M C -0.619 175.342 176.300 -0.566 0.000 1.153 355 M CA -0.625 54.397 55.300 -0.464 0.000 0.951 355 M CB 1.679 33.953 32.600 -0.544 0.000 1.705 355 M HN 0.457 nan 8.290 nan 0.000 0.451 356 E N 1.272 121.346 120.200 -0.210 0.000 2.266 356 E HA 0.552 4.660 4.350 -0.402 0.000 0.268 356 E C -1.523 175.165 176.600 0.146 0.000 0.879 356 E CA -1.041 55.323 56.400 -0.061 0.000 0.762 356 E CB 3.335 33.044 29.700 0.015 0.000 1.199 356 E HN 0.451 nan 8.360 nan 0.000 0.422 357 L N 2.960 124.326 121.223 0.237 0.000 2.305 357 L HA 0.334 4.432 4.340 -0.402 0.000 0.281 357 L C -0.934 175.974 176.870 0.064 0.000 1.085 357 L CA 0.231 55.176 54.840 0.176 0.000 0.813 357 L CB 0.158 42.261 42.059 0.072 0.000 1.157 357 L HN 0.315 nan 8.230 nan 0.000 0.436 358 K N 2.532 122.967 120.400 0.058 0.000 2.433 358 K HA 0.398 4.477 4.320 -0.402 0.000 0.252 358 K C 0.893 177.513 176.600 0.034 0.000 1.015 358 K CA -0.619 55.690 56.287 0.035 0.000 0.860 358 K CB 1.536 34.058 32.500 0.037 0.000 1.359 358 K HN 0.565 nan 8.250 nan 0.000 0.452 359 T N 1.020 115.591 114.554 0.028 0.000 2.802 359 T HA -0.139 3.970 4.350 -0.402 0.000 0.269 359 T C 0.863 175.581 174.700 0.030 0.000 1.062 359 T CA 1.612 63.729 62.100 0.029 0.000 1.133 359 T CB -0.081 68.802 68.868 0.025 0.000 0.852 359 T HN 0.304 nan 8.240 nan 0.000 0.485 360 N N 0.461 119.179 118.700 0.031 0.000 2.234 360 N HA 0.370 4.869 4.740 -0.402 0.000 0.227 360 N C 0.560 176.091 175.510 0.035 0.000 1.151 360 N CA 0.468 53.537 53.050 0.031 0.000 0.865 360 N CB 1.042 39.546 38.487 0.029 0.000 1.066 360 N HN 0.533 nan 8.380 nan 0.000 0.515 361 G N 0.637 109.460 108.800 0.039 0.000 2.373 361 G HA2 -0.122 3.597 3.960 -0.402 0.000 0.634 361 G HA3 -0.122 3.597 3.960 -0.402 0.000 0.634 361 G C -3.171 171.775 174.900 0.076 0.000 1.267 361 G CA -1.144 43.983 45.100 0.045 0.000 1.008 361 G HN -0.063 nan 8.290 nan 0.000 0.497 362 P HA 0.451 nan 4.420 nan 0.000 0.271 362 P C -0.200 177.186 177.300 0.144 0.000 1.220 362 P CA 0.089 63.311 63.100 0.203 0.000 0.768 362 P CB 0.795 32.652 31.700 0.262 0.000 0.848 363 R N 2.398 122.971 120.500 0.121 0.000 2.664 363 R HA 0.366 4.464 4.340 -0.402 0.000 0.286 363 R C -0.088 176.247 176.300 0.059 0.000 0.967 363 R CA -0.995 55.153 56.100 0.080 0.000 0.933 363 R CB 1.312 31.648 30.300 0.060 0.000 1.146 363 R HN 0.293 nan 8.270 nan 0.000 0.468 364 K N 4.355 124.788 120.400 0.056 0.000 2.263 364 K HA 0.112 4.191 4.320 -0.402 0.000 0.282 364 K C 0.906 177.519 176.600 0.022 0.000 1.089 364 K CA -0.202 56.107 56.287 0.037 0.000 0.907 364 K CB 0.441 32.979 32.500 0.063 0.000 1.148 364 K HN 0.600 nan 8.250 nan 0.000 0.470 365 I N 0.722 121.284 120.570 -0.013 0.000 3.251 365 I HA 0.323 4.252 4.170 -0.402 0.000 0.277 365 I C 0.631 176.709 176.117 -0.066 0.000 1.268 365 I CA 0.220 61.508 61.300 -0.019 0.000 1.449 365 I CB 0.421 38.419 38.000 -0.004 0.000 1.083 365 I HN 0.608 nan 8.210 nan 0.000 0.464 366 G N -0.237 108.522 108.800 -0.067 0.000 2.348 366 G HA2 0.461 4.180 3.960 -0.402 0.000 0.296 366 G HA3 0.461 4.180 3.960 -0.402 0.000 0.296 366 G C -1.808 173.111 174.900 0.032 0.000 1.258 366 G CA -0.236 44.805 45.100 -0.098 0.000 0.868 366 G HN 0.403 nan 8.290 nan 0.000 0.488 367 Y N -2.986 117.282 120.300 -0.053 0.000 2.689 367 Y HA 0.823 5.132 4.550 -0.402 0.000 0.333 367 Y C -1.785 174.158 175.900 0.071 0.000 1.190 367 Y CA -2.377 55.736 58.100 0.021 0.000 1.063 367 Y CB 1.672 40.142 38.460 0.016 0.000 1.294 367 Y HN 0.849 nan 8.280 nan 0.000 0.466 368 W N 1.816 123.227 121.300 0.184 0.000 2.830 368 W HA 0.693 5.111 4.660 -0.403 0.000 0.335 368 W C -1.331 175.262 176.519 0.123 0.000 1.043 368 W CA -0.696 56.684 57.345 0.058 0.000 1.239 368 W CB 2.243 31.727 29.460 0.040 0.000 1.378 368 W HN 0.729 nan 8.180 nan 0.000 0.456 369 S N 2.974 118.327 115.700 -0.579 0.000 2.541 369 S HA 0.099 4.328 4.470 -0.402 0.000 0.283 369 S C 1.100 174.924 174.600 -1.294 0.000 1.196 369 S CA -0.194 57.652 58.200 -0.590 0.000 1.062 369 S CB 1.353 64.339 63.200 -0.357 0.000 1.009 369 S HN 0.688 nan 8.310 nan 0.000 0.502 370 E N 3.362 123.002 120.200 -0.934 0.000 2.396 370 E HA -0.130 3.979 4.350 -0.402 0.000 0.200 370 E C 1.078 177.311 176.600 -0.612 0.000 1.023 370 E CA 1.394 57.276 56.400 -0.864 0.000 0.857 370 E CB -0.437 28.701 29.700 -0.936 0.000 0.775 370 E HN 0.480 nan 8.360 nan 0.000 0.525 371 V N -0.834 118.737 119.914 -0.571 0.000 3.570 371 V HA 0.078 3.956 4.120 -0.402 0.000 0.293 371 V C -0.428 175.398 176.094 -0.446 0.000 1.237 371 V CA 0.717 62.785 62.300 -0.386 0.000 1.226 371 V CB -1.422 30.230 31.823 -0.285 0.000 1.028 371 V HN 0.226 nan 8.190 nan 0.000 0.430 372 D N -1.049 118.917 120.400 -0.724 0.000 2.945 372 D HA -0.110 4.288 4.640 -0.402 0.000 0.225 372 D C 0.419 176.445 176.300 -0.456 0.000 1.158 372 D CA 1.740 55.473 54.000 -0.445 0.000 0.805 372 D CB -1.717 39.067 40.800 -0.026 0.000 1.098 372 D HN 0.981 nan 8.370 nan 0.000 0.426 373 K N 0.264 120.171 120.400 -0.821 0.000 2.274 373 K HA 0.748 4.826 4.320 -0.402 0.000 0.262 373 K C -0.065 176.219 176.600 -0.527 0.000 0.961 373 K CA -0.580 55.413 56.287 -0.490 0.000 0.833 373 K CB 1.334 33.619 32.500 -0.359 0.000 1.102 373 K HN 0.258 nan 8.250 nan 0.000 0.436 374 M N 2.563 122.042 119.600 -0.203 0.000 2.080 374 M HA 0.563 4.802 4.480 -0.402 0.000 0.350 374 M C -1.324 174.785 176.300 -0.318 0.000 1.173 374 M CA -0.406 54.798 55.300 -0.161 0.000 1.052 374 M CB 1.063 33.630 32.600 -0.055 0.000 1.577 374 M HN 0.270 nan 8.290 nan 0.000 0.455 375 V N 6.355 125.957 119.914 -0.521 0.000 2.495 375 V HA 0.614 4.492 4.120 -0.402 0.000 0.298 375 V C 0.089 175.888 176.094 -0.492 0.000 1.031 375 V CA -0.812 61.158 62.300 -0.550 0.000 0.871 375 V CB 1.386 32.709 31.823 -0.834 0.000 0.988 375 V HN 0.815 nan 8.190 nan 0.000 0.432 376 V N 2.673 122.413 119.914 -0.291 0.000 3.369 376 V HA 0.835 4.714 4.120 -0.402 0.000 0.309 376 V C 0.005 176.037 176.094 -0.105 0.000 1.069 376 V CA -0.081 62.105 62.300 -0.190 0.000 1.042 376 V CB 1.928 33.706 31.823 -0.074 0.000 1.192 376 V HN 0.893 nan 8.190 nan 0.000 0.447 377 T N 3.836 118.366 114.554 -0.040 0.000 2.900 377 T HA 0.649 4.758 4.350 -0.402 0.000 0.295 377 T C -0.442 174.267 174.700 0.016 0.000 1.044 377 T CA -0.596 61.507 62.100 0.004 0.000 0.995 377 T CB 1.492 70.380 68.868 0.033 0.000 1.072 377 T HN 0.971 nan 8.240 nan 0.000 0.473 378 L N 0.000 121.235 121.223 0.021 0.000 2.949 378 L HA 0.000 4.099 4.340 -0.402 0.000 0.249 378 L CA 0.000 54.853 54.840 0.021 0.000 0.813 378 L CB 0.000 42.069 42.059 0.017 0.000 0.961 378 L HN 0.000 nan 8.230 nan 0.000 0.502