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 3kzf_1_B DATA FIRST_RESID 2 DATA SEQUENCE SAGKTVVIAL GGNAMLQAKE KGDYDTQRKN VEIAASEIYK IHKAGYKVVL DATA SEQUENCE TSGNGPQVGA IKLQNQAAAG VSPEMPLHVC GAMSQGFIGY MMSQAMDNVF DATA SEQUENCE CANNEPANCV TCVTQTLVDP KDQAFTNPTK PVGRFYTEXX XXXXXXXXXX DATA SEQUENCE XILREDAGRG WRVVVPSPRP LEIVEYGVIK TLIDNNVLVI CTNGGGIPCK DATA SEQUENCE RENKVISGVD AVIDKDLATS LLAKTLNSDY LMILTDVLNA CIXXKKPDER DATA SEQUENCE KLEEIKLSEI LALEKDGHFX XGSMGPKVRA AIEFTQATGK MSIITSLSTA DATA SEQUENCE VDALNGKCGT RIIKD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.206 58.200 0.009 0.000 1.107 2 S CB 0.000 63.203 63.200 0.004 0.000 0.593 3 A N 0.691 123.499 122.820 -0.021 0.000 2.508 3 A HA 0.654 4.975 4.320 0.003 0.000 0.250 3 A C 0.672 178.219 177.584 -0.062 0.000 1.208 3 A CA 0.657 52.672 52.037 -0.037 0.000 0.960 3 A CB -0.102 18.872 19.000 -0.044 0.000 1.099 3 A HN 0.732 nan 8.150 nan 0.000 0.542 4 G N 0.264 109.028 108.800 -0.060 0.000 2.420 4 G HA2 0.461 4.423 3.960 0.003 0.000 0.284 4 G HA3 0.461 4.423 3.960 0.003 0.000 0.284 4 G C -0.256 174.626 174.900 -0.028 0.000 1.177 4 G CA -0.530 44.511 45.100 -0.099 0.000 0.841 4 G HN 0.328 nan 8.290 nan 0.000 0.527 5 K N 0.348 120.730 120.400 -0.030 0.000 2.237 5 K HA 0.292 4.614 4.320 0.003 0.000 0.270 5 K C 0.638 177.374 176.600 0.227 0.000 1.015 5 K CA -0.124 56.222 56.287 0.098 0.000 0.949 5 K CB 0.908 33.493 32.500 0.141 0.000 0.976 5 K HN 0.591 nan 8.250 nan 0.000 0.472 6 T N -0.895 113.767 114.554 0.180 0.000 2.771 6 T HA 0.277 4.629 4.350 0.003 0.000 0.291 6 T C -0.356 174.484 174.700 0.233 0.000 0.954 6 T CA -0.849 61.367 62.100 0.193 0.000 1.045 6 T CB 0.972 69.915 68.868 0.126 0.000 0.917 6 T HN 0.284 nan 8.240 nan 0.000 0.484 7 V N 5.073 125.125 119.914 0.230 0.000 2.513 7 V HA 0.670 4.791 4.120 0.003 0.000 0.299 7 V C -0.701 175.430 176.094 0.061 0.000 1.035 7 V CA -0.684 61.721 62.300 0.176 0.000 0.889 7 V CB 1.707 33.574 31.823 0.073 0.000 0.988 7 V HN 0.898 nan 8.190 nan 0.000 0.440 8 V N 8.494 128.403 119.914 -0.008 0.000 2.328 8 V HA 0.476 4.597 4.120 0.003 0.000 0.278 8 V C 0.123 176.165 176.094 -0.086 0.000 1.021 8 V CA -0.312 61.951 62.300 -0.062 0.000 0.838 8 V CB 1.008 32.752 31.823 -0.131 0.000 0.999 8 V HN 0.720 nan 8.190 nan 0.000 0.447 9 I N 3.575 124.109 120.570 -0.060 0.000 2.437 9 I HA 0.687 4.858 4.170 0.003 0.000 0.298 9 I C 0.508 176.587 176.117 -0.062 0.000 0.984 9 I CA -0.579 60.680 61.300 -0.068 0.000 1.214 9 I CB 1.799 39.765 38.000 -0.056 0.000 1.365 9 I HN 0.601 nan 8.210 nan 0.000 0.469 10 A N 7.377 130.157 122.820 -0.067 0.000 3.064 10 A HA 0.404 4.726 4.320 0.003 0.000 0.339 10 A C -0.056 177.499 177.584 -0.049 0.000 1.078 10 A CA -0.478 51.524 52.037 -0.057 0.000 0.869 10 A CB 0.038 19.000 19.000 -0.063 0.000 1.067 10 A HN 0.685 nan 8.150 nan 0.000 0.480 11 L N 1.856 123.052 121.223 -0.045 0.000 2.706 11 L HA -0.077 4.265 4.340 0.003 0.000 0.282 11 L C 1.331 178.179 176.870 -0.038 0.000 1.219 11 L CA 0.703 55.517 54.840 -0.042 0.000 0.935 11 L CB 0.072 42.105 42.059 -0.043 0.000 1.204 11 L HN 0.733 nan 8.230 nan 0.000 0.491 12 G N 2.847 111.626 108.800 -0.035 0.000 2.544 12 G HA2 0.270 4.232 3.960 0.003 0.000 0.242 12 G HA3 0.270 4.232 3.960 0.003 0.000 0.242 12 G C 0.999 175.883 174.900 -0.025 0.000 1.247 12 G CA 0.043 45.127 45.100 -0.027 0.000 0.840 12 G HN 0.909 nan 8.290 nan 0.000 0.578 13 G N -0.109 108.682 108.800 -0.014 0.000 2.464 13 G HA2 -0.203 3.758 3.960 0.003 0.000 0.217 13 G HA3 -0.203 3.758 3.960 0.003 0.000 0.217 13 G C 1.478 176.378 174.900 -0.001 0.000 1.138 13 G CA 0.609 45.703 45.100 -0.009 0.000 0.793 13 G HN 0.659 nan 8.290 nan 0.000 0.539 14 N N 1.181 119.885 118.700 0.006 0.000 2.348 14 N HA -0.078 4.663 4.740 0.003 0.000 0.185 14 N C 1.898 177.397 175.510 -0.019 0.000 1.019 14 N CA 0.764 53.816 53.050 0.003 0.000 0.880 14 N CB -0.075 38.416 38.487 0.007 0.000 0.965 14 N HN 0.228 nan 8.380 nan 0.000 0.437 15 A N 0.524 123.327 122.820 -0.028 0.000 2.346 15 A HA 0.126 4.447 4.320 0.003 0.000 0.242 15 A C 1.357 178.908 177.584 -0.055 0.000 1.323 15 A CA 0.022 52.034 52.037 -0.041 0.000 0.940 15 A CB -0.248 18.727 19.000 -0.041 0.000 0.943 15 A HN 0.486 nan 8.150 nan 0.000 0.501 16 M N -3.344 116.224 119.600 -0.053 0.000 1.643 16 M HA 0.309 4.790 4.480 0.003 0.000 0.222 16 M C -0.311 175.960 176.300 -0.048 0.000 1.060 16 M CA -0.009 55.249 55.300 -0.070 0.000 0.920 16 M CB 0.339 32.878 32.600 -0.103 0.000 1.774 16 M HN 0.203 nan 8.290 nan 0.000 0.650 17 L N 3.212 124.422 121.223 -0.022 0.000 2.433 17 L HA 0.512 4.854 4.340 0.003 0.000 0.256 17 L C -0.754 176.114 176.870 -0.004 0.000 1.063 17 L CA -0.061 54.779 54.840 -0.000 0.000 0.922 17 L CB 1.323 43.404 42.059 0.037 0.000 1.238 17 L HN 0.195 nan 8.230 nan 0.000 0.466 18 Q N 2.472 122.251 119.800 -0.034 0.000 2.330 18 Q HA 0.252 4.593 4.340 0.003 0.000 0.279 18 Q C 1.671 177.591 176.000 -0.132 0.000 1.024 18 Q CA 0.598 56.362 55.803 -0.064 0.000 0.900 18 Q CB 1.058 29.753 28.738 -0.071 0.000 1.221 18 Q HN 0.835 nan 8.270 nan 0.000 0.396 19 A N 3.764 126.440 122.820 -0.239 0.000 1.968 19 A HA -0.335 3.987 4.320 0.003 0.000 0.227 19 A C 1.572 178.811 177.584 -0.576 0.000 1.381 19 A CA 2.340 53.939 52.037 -0.729 0.000 0.697 19 A CB -0.283 18.190 19.000 -0.879 0.000 0.836 19 A HN 0.742 nan 8.150 nan 0.000 0.497 20 K N -0.613 119.604 120.400 -0.306 0.000 2.372 20 K HA 0.182 4.503 4.320 0.003 0.000 0.200 20 K C -0.207 176.329 176.600 -0.106 0.000 1.022 20 K CA -0.094 56.079 56.287 -0.190 0.000 1.125 20 K CB 0.289 32.704 32.500 -0.140 0.000 0.855 20 K HN 0.612 nan 8.250 nan 0.000 0.524 21 E N 0.725 120.869 120.200 -0.092 0.000 2.204 21 E HA 0.133 4.484 4.350 0.003 0.000 0.276 21 E C 0.229 176.818 176.600 -0.018 0.000 0.974 21 E CA -0.360 56.013 56.400 -0.047 0.000 0.815 21 E CB 1.464 31.139 29.700 -0.042 0.000 1.119 21 E HN -0.000 nan 8.360 nan 0.000 0.393 22 K N 1.069 121.468 120.400 -0.002 0.000 2.050 22 K HA -0.289 4.033 4.320 0.003 0.000 0.233 22 K C 1.085 177.707 176.600 0.036 0.000 0.929 22 K CA 2.030 58.329 56.287 0.020 0.000 1.037 22 K CB -0.299 32.215 32.500 0.024 0.000 0.663 22 K HN 0.839 nan 8.250 nan 0.000 0.589 23 G N 0.314 109.144 108.800 0.050 0.000 2.559 23 G HA2 -0.138 3.824 3.960 0.003 0.000 0.202 23 G HA3 -0.138 3.824 3.960 0.003 0.000 0.202 23 G C -0.460 174.509 174.900 0.115 0.000 0.992 23 G CA 0.040 45.189 45.100 0.082 0.000 0.764 23 G HN 0.379 nan 8.290 nan 0.000 0.525 24 D N -0.425 120.031 120.400 0.094 0.000 2.515 24 D HA 0.060 4.701 4.640 0.003 0.000 0.232 24 D C 1.352 177.754 176.300 0.170 0.000 1.157 24 D CA -0.057 54.013 54.000 0.117 0.000 0.871 24 D CB 0.324 41.168 40.800 0.073 0.000 1.200 24 D HN 0.199 nan 8.370 nan 0.000 0.466 25 Y N 3.331 123.697 120.300 0.112 0.000 2.049 25 Y HA -0.270 4.281 4.550 0.002 0.000 0.277 25 Y C 1.662 177.618 175.900 0.093 0.000 1.143 25 Y CA 2.165 60.361 58.100 0.160 0.000 1.115 25 Y CB -0.332 38.227 38.460 0.166 0.000 0.975 25 Y HN 0.411 nan 8.280 nan 0.000 0.487 26 D N -0.129 120.200 120.400 -0.117 0.000 2.160 26 D HA -0.249 4.393 4.640 0.003 0.000 0.189 26 D C 2.139 178.322 176.300 -0.194 0.000 1.003 26 D CA 2.728 56.593 54.000 -0.225 0.000 0.846 26 D CB -0.960 39.818 40.800 -0.036 0.000 0.949 26 D HN 0.492 nan 8.370 nan 0.000 0.446 27 T N 1.371 115.875 114.554 -0.084 0.000 2.653 27 T HA -0.234 4.118 4.350 0.003 0.000 0.268 27 T C 1.982 176.622 174.700 -0.100 0.000 1.035 27 T CA 1.553 63.613 62.100 -0.066 0.000 1.154 27 T CB -0.315 68.541 68.868 -0.020 0.000 0.862 27 T HN 0.311 nan 8.240 nan 0.000 0.441 28 Q N 0.352 120.088 119.800 -0.107 0.000 1.990 28 Q HA -0.048 4.294 4.340 0.003 0.000 0.200 28 Q C 2.662 178.538 176.000 -0.207 0.000 0.980 28 Q CA 1.001 56.730 55.803 -0.122 0.000 0.832 28 Q CB -0.273 28.427 28.738 -0.065 0.000 0.897 28 Q HN 0.424 nan 8.270 nan 0.000 0.427 29 R N 1.389 121.678 120.500 -0.351 0.000 2.113 29 R HA -0.228 4.114 4.340 0.003 0.000 0.244 29 R C 2.106 178.255 176.300 -0.252 0.000 1.142 29 R CA 1.965 57.830 56.100 -0.392 0.000 0.953 29 R CB -0.038 29.846 30.300 -0.694 0.000 0.860 29 R HN 0.121 nan 8.270 nan 0.000 0.438 30 K N 0.050 120.320 120.400 -0.217 0.000 2.015 30 K HA -0.202 4.119 4.320 0.003 0.000 0.216 30 K C 1.973 178.506 176.600 -0.112 0.000 1.052 30 K CA 2.452 58.655 56.287 -0.140 0.000 0.937 30 K CB -0.330 32.105 32.500 -0.109 0.000 0.719 30 K HN 0.383 nan 8.250 nan 0.000 0.446 31 N N -0.085 118.551 118.700 -0.107 0.000 2.166 31 N HA -0.149 4.593 4.740 0.003 0.000 0.186 31 N C 1.675 177.131 175.510 -0.090 0.000 1.019 31 N CA 0.929 53.927 53.050 -0.086 0.000 0.856 31 N CB 0.064 38.504 38.487 -0.078 0.000 0.993 31 N HN -0.063 nan 8.380 nan 0.000 0.426 32 V N 1.577 121.420 119.914 -0.118 0.000 2.427 32 V HA -0.186 3.935 4.120 0.003 0.000 0.248 32 V C 1.903 177.937 176.094 -0.100 0.000 1.051 32 V CA 1.545 63.774 62.300 -0.119 0.000 1.048 32 V CB -0.411 31.315 31.823 -0.162 0.000 0.666 32 V HN 0.324 nan 8.190 nan 0.000 0.456 33 E N -0.108 120.029 120.200 -0.104 0.000 2.160 33 E HA -0.196 4.155 4.350 0.003 0.000 0.195 33 E C 2.200 178.768 176.600 -0.054 0.000 0.991 33 E CA 1.225 57.577 56.400 -0.080 0.000 0.810 33 E CB -0.111 29.539 29.700 -0.083 0.000 0.742 33 E HN 0.490 nan 8.360 nan 0.000 0.466 34 I N 1.166 121.704 120.570 -0.053 0.000 2.142 34 I HA -0.231 3.940 4.170 0.003 0.000 0.240 34 I C 2.598 178.700 176.117 -0.025 0.000 1.078 34 I CA 1.134 62.412 61.300 -0.036 0.000 1.343 34 I CB -1.512 36.464 38.000 -0.039 0.000 1.046 34 I HN 0.005 nan 8.210 nan 0.000 0.405 35 A N 1.312 124.111 122.820 -0.034 0.000 1.851 35 A HA -0.180 4.142 4.320 0.003 0.000 0.216 35 A C 2.649 180.231 177.584 -0.003 0.000 1.195 35 A CA 2.657 54.680 52.037 -0.024 0.000 0.622 35 A CB -1.182 17.794 19.000 -0.040 0.000 0.831 35 A HN 0.431 nan 8.150 nan 0.000 0.444 36 A N -0.287 122.527 122.820 -0.010 0.000 1.916 36 A HA -0.355 3.967 4.320 0.003 0.000 0.224 36 A C 2.573 180.197 177.584 0.067 0.000 1.366 36 A CA 3.514 55.562 52.037 0.019 0.000 0.692 36 A CB -1.460 17.532 19.000 -0.013 0.000 0.841 36 A HN 1.109 nan 8.150 nan 0.000 0.480 37 S N -0.937 114.788 115.700 0.042 0.000 2.382 37 S HA -0.180 4.291 4.470 0.003 0.000 0.228 37 S C 1.816 176.478 174.600 0.103 0.000 1.027 37 S CA 1.589 59.833 58.200 0.073 0.000 0.991 37 S CB -0.462 62.756 63.200 0.030 0.000 0.823 37 S HN 0.585 nan 8.310 nan 0.000 0.469 38 E N 0.493 120.726 120.200 0.054 0.000 2.204 38 E HA -0.017 4.335 4.350 0.003 0.000 0.194 38 E C 1.968 178.594 176.600 0.042 0.000 0.989 38 E CA 0.788 57.209 56.400 0.035 0.000 0.824 38 E CB -0.311 29.390 29.700 0.002 0.000 0.756 38 E HN 0.581 nan 8.360 nan 0.000 0.477 39 I N 0.264 120.876 120.570 0.070 0.000 2.406 39 I HA -0.237 3.934 4.170 0.003 0.000 0.249 39 I C 2.286 178.486 176.117 0.138 0.000 1.122 39 I CA 0.562 61.908 61.300 0.077 0.000 1.431 39 I CB -0.231 37.818 38.000 0.082 0.000 1.087 39 I HN 0.017 nan 8.210 nan 0.000 0.424 40 Y N 2.013 122.345 120.300 0.053 0.000 2.151 40 Y HA -0.331 4.220 4.550 0.002 0.000 0.284 40 Y C 2.310 178.239 175.900 0.049 0.000 1.166 40 Y CA 1.655 59.791 58.100 0.060 0.000 1.163 40 Y CB -0.390 38.082 38.460 0.019 0.000 0.974 40 Y HN 0.053 nan 8.280 nan 0.000 0.511 41 K N -0.342 120.028 120.400 -0.049 0.000 2.113 41 K HA -0.221 4.101 4.320 0.003 0.000 0.208 41 K C 1.893 178.415 176.600 -0.130 0.000 1.047 41 K CA 2.094 58.302 56.287 -0.133 0.000 0.928 41 K CB -0.389 32.086 32.500 -0.043 0.000 0.716 41 K HN 0.333 nan 8.250 nan 0.000 0.446 42 I N 0.073 120.603 120.570 -0.067 0.000 2.202 42 I HA -0.270 3.902 4.170 0.003 0.000 0.242 42 I C 2.555 178.703 176.117 0.051 0.000 1.091 42 I CA 1.270 62.546 61.300 -0.040 0.000 1.368 42 I CB -0.455 37.488 38.000 -0.095 0.000 1.058 42 I HN 0.283 nan 8.210 nan 0.000 0.410 43 H N 1.600 120.627 119.070 -0.072 0.000 2.290 43 H HA -0.269 4.289 4.556 0.002 0.000 0.298 43 H C 2.306 177.504 175.328 -0.216 0.000 1.087 43 H CA 2.330 58.332 56.048 -0.076 0.000 1.291 43 H CB 0.085 29.833 29.762 -0.023 0.000 1.369 43 H HN 0.117 nan 8.280 nan 0.000 0.492 44 K N 0.844 120.955 120.400 -0.481 0.000 2.077 44 K HA -0.180 4.142 4.320 0.003 0.000 0.213 44 K C 2.140 178.590 176.600 -0.250 0.000 1.051 44 K CA 1.911 57.917 56.287 -0.469 0.000 0.929 44 K CB -0.629 31.535 32.500 -0.560 0.000 0.715 44 K HN 0.314 nan 8.250 nan 0.000 0.451 45 A N -0.903 121.844 122.820 -0.123 0.000 2.216 45 A HA 0.181 4.503 4.320 0.003 0.000 0.214 45 A C 1.504 179.040 177.584 -0.079 0.000 1.160 45 A CA 1.145 53.171 52.037 -0.018 0.000 0.725 45 A CB -0.689 18.403 19.000 0.153 0.000 0.784 45 A HN 0.745 nan 8.150 nan 0.000 0.472 46 G N -3.011 105.702 108.800 -0.144 0.000 2.159 46 G HA2 -0.242 3.720 3.960 0.003 0.000 0.227 46 G HA3 -0.242 3.720 3.960 0.003 0.000 0.227 46 G C -0.039 174.736 174.900 -0.210 0.000 0.986 46 G CA 0.095 45.061 45.100 -0.224 0.000 0.651 46 G HN 0.405 nan 8.290 nan 0.000 0.523 47 Y N 1.212 121.462 120.300 -0.084 0.000 2.300 47 Y HA 0.530 5.082 4.550 0.002 0.000 0.328 47 Y C 1.252 177.169 175.900 0.028 0.000 1.270 47 Y CA -0.385 57.713 58.100 -0.003 0.000 1.352 47 Y CB 0.643 39.120 38.460 0.028 0.000 1.286 47 Y HN -0.075 nan 8.280 nan 0.000 0.536 48 K N 1.644 122.188 120.400 0.240 0.000 2.249 48 K HA 0.398 4.720 4.320 0.003 0.000 0.280 48 K C -1.069 175.658 176.600 0.211 0.000 1.033 48 K CA -0.420 55.993 56.287 0.209 0.000 0.946 48 K CB 1.374 33.968 32.500 0.155 0.000 1.005 48 K HN 0.335 nan 8.250 nan 0.000 0.469 49 V N 3.346 123.381 119.914 0.202 0.000 2.409 49 V HA 0.203 4.324 4.120 0.003 0.000 0.291 49 V C -0.341 175.813 176.094 0.100 0.000 1.020 49 V CA -0.955 61.432 62.300 0.145 0.000 0.848 49 V CB 1.964 33.882 31.823 0.157 0.000 0.990 49 V HN 0.434 nan 8.190 nan 0.000 0.430 50 V N 6.679 126.633 119.914 0.066 0.000 2.398 50 V HA 0.477 4.599 4.120 0.003 0.000 0.286 50 V C -0.178 175.926 176.094 0.017 0.000 1.026 50 V CA -0.476 61.848 62.300 0.040 0.000 0.868 50 V CB 1.660 33.503 31.823 0.033 0.000 0.982 50 V HN 0.624 nan 8.190 nan 0.000 0.443 51 L N 5.463 126.693 121.223 0.011 0.000 2.313 51 L HA 0.724 5.065 4.340 0.003 0.000 0.283 51 L C 0.245 177.108 176.870 -0.012 0.000 1.013 51 L CA -0.031 54.807 54.840 -0.004 0.000 0.816 51 L CB 2.096 44.153 42.059 -0.003 0.000 1.236 51 L HN 0.906 nan 8.230 nan 0.000 0.419 52 T N -0.067 114.474 114.554 -0.022 0.000 2.901 52 T HA 0.848 5.199 4.350 0.003 0.000 0.293 52 T C -0.344 174.339 174.700 -0.029 0.000 1.084 52 T CA -0.425 61.662 62.100 -0.022 0.000 1.008 52 T CB 2.159 71.013 68.868 -0.022 0.000 1.170 52 T HN 0.622 nan 8.240 nan 0.000 0.509 53 S N -0.196 115.488 115.700 -0.026 0.000 2.790 53 S HA 0.885 5.356 4.470 0.003 0.000 0.292 53 S C 0.189 174.775 174.600 -0.023 0.000 1.197 53 S CA -0.452 57.730 58.200 -0.031 0.000 0.851 53 S CB 0.974 64.150 63.200 -0.039 0.000 1.217 53 S HN 1.378 nan 8.310 nan 0.000 0.526 54 G N -0.354 108.433 108.800 -0.023 0.000 2.702 54 G HA2 0.569 4.531 3.960 0.003 0.000 0.254 54 G HA3 0.569 4.531 3.960 0.003 0.000 0.254 54 G C -0.195 174.702 174.900 -0.004 0.000 1.380 54 G CA -0.520 44.572 45.100 -0.013 0.000 1.042 54 G HN 0.655 nan 8.290 nan 0.000 0.557 55 N N -2.733 115.971 118.700 0.006 0.000 1.921 55 N HA 0.067 4.808 4.740 0.003 0.000 0.237 55 N C 1.813 177.340 175.510 0.029 0.000 1.352 55 N CA 0.859 53.923 53.050 0.023 0.000 0.805 55 N CB 0.034 38.536 38.487 0.025 0.000 1.159 55 N HN 0.567 nan 8.380 nan 0.000 0.473 56 G N 2.783 111.592 108.800 0.015 0.000 2.908 56 G HA2 -0.282 3.679 3.960 0.003 0.000 0.218 56 G HA3 -0.282 3.679 3.960 0.003 0.000 0.218 56 G C -0.908 174.006 174.900 0.023 0.000 1.311 56 G CA 1.729 46.833 45.100 0.006 0.000 0.787 56 G HN 0.254 nan 8.290 nan 0.000 0.700 57 P HA -0.223 nan 4.420 nan 0.000 0.222 57 P C 1.861 179.213 177.300 0.087 0.000 1.159 57 P CA 2.339 65.483 63.100 0.072 0.000 0.920 57 P CB -0.142 31.608 31.700 0.083 0.000 0.793 58 Q N -1.116 118.746 119.800 0.103 0.000 2.033 58 Q HA -0.029 4.312 4.340 0.003 0.000 0.196 58 Q C 2.303 178.383 176.000 0.132 0.000 0.970 58 Q CA 0.777 56.682 55.803 0.170 0.000 0.828 58 Q CB -1.529 27.336 28.738 0.211 0.000 0.895 58 Q HN 0.064 nan 8.270 nan 0.000 0.440 59 V N 0.340 120.309 119.914 0.091 0.000 2.490 59 V HA -0.144 3.978 4.120 0.003 0.000 0.250 59 V C 1.821 177.947 176.094 0.053 0.000 1.061 59 V CA 2.160 64.503 62.300 0.071 0.000 1.064 59 V CB -0.753 31.104 31.823 0.058 0.000 0.670 59 V HN 0.510 nan 8.190 nan 0.000 0.461 60 G N -0.947 107.878 108.800 0.042 0.000 2.408 60 G HA2 -0.180 3.782 3.960 0.003 0.000 0.217 60 G HA3 -0.180 3.782 3.960 0.003 0.000 0.217 60 G C 1.758 176.676 174.900 0.031 0.000 1.150 60 G CA 0.928 46.043 45.100 0.025 0.000 0.776 60 G HN 0.687 nan 8.290 nan 0.000 0.542 61 A N 0.815 123.663 122.820 0.046 0.000 1.877 61 A HA 0.042 4.363 4.320 0.003 0.000 0.216 61 A C 2.395 179.998 177.584 0.031 0.000 1.186 61 A CA 1.309 53.373 52.037 0.046 0.000 0.620 61 A CB -0.350 18.692 19.000 0.070 0.000 0.822 61 A HN 0.371 nan 8.150 nan 0.000 0.443 62 I N -0.873 119.715 120.570 0.030 0.000 2.252 62 I HA -0.191 3.980 4.170 0.003 0.000 0.245 62 I C 2.483 178.606 176.117 0.010 0.000 1.102 62 I CA 1.707 63.010 61.300 0.006 0.000 1.385 62 I CB -0.146 37.857 38.000 0.005 0.000 1.064 62 I HN 0.245 nan 8.210 nan 0.000 0.414 63 K N 1.669 122.083 120.400 0.024 0.000 2.148 63 K HA -0.109 4.212 4.320 0.003 0.000 0.204 63 K C 2.002 178.621 176.600 0.031 0.000 1.050 63 K CA 1.266 57.569 56.287 0.027 0.000 0.942 63 K CB -0.530 31.992 32.500 0.036 0.000 0.724 63 K HN 0.231 nan 8.250 nan 0.000 0.446 64 L N 0.621 121.866 121.223 0.036 0.000 2.013 64 L HA -0.325 4.016 4.340 0.003 0.000 0.212 64 L C 2.226 179.116 176.870 0.034 0.000 1.073 64 L CA 1.816 56.684 54.840 0.046 0.000 0.753 64 L CB -0.256 41.837 42.059 0.056 0.000 0.890 64 L HN 0.390 nan 8.230 nan 0.000 0.432 65 Q N -0.782 119.031 119.800 0.021 0.000 2.079 65 Q HA -0.214 4.128 4.340 0.003 0.000 0.200 65 Q C 1.886 177.889 176.000 0.006 0.000 0.974 65 Q CA 1.817 57.626 55.803 0.010 0.000 0.840 65 Q CB -0.289 28.445 28.738 -0.007 0.000 0.898 65 Q HN 0.503 nan 8.270 nan 0.000 0.430 66 N N 0.840 119.543 118.700 0.006 0.000 2.120 66 N HA -0.168 4.574 4.740 0.003 0.000 0.188 66 N C 1.612 177.128 175.510 0.010 0.000 1.024 66 N CA 1.213 54.265 53.050 0.003 0.000 0.852 66 N CB 0.007 38.496 38.487 0.003 0.000 1.003 66 N HN 0.242 nan 8.380 nan 0.000 0.424 67 Q N -0.310 119.501 119.800 0.019 0.000 2.226 67 Q HA 0.089 4.430 4.340 0.003 0.000 0.204 67 Q C 0.108 176.120 176.000 0.020 0.000 0.975 67 Q CA 0.751 56.568 55.803 0.023 0.000 0.866 67 Q CB 0.034 28.791 28.738 0.033 0.000 0.915 67 Q HN 0.314 nan 8.270 nan 0.000 0.440 68 A N 0.761 123.593 122.820 0.019 0.000 2.785 68 A HA 0.426 4.747 4.320 0.003 0.000 0.294 68 A C 0.115 177.703 177.584 0.007 0.000 1.597 68 A CA 0.359 52.404 52.037 0.014 0.000 1.283 68 A CB -0.315 18.694 19.000 0.015 0.000 1.088 68 A HN 0.253 nan 8.150 nan 0.000 0.568 69 A N 2.069 124.893 122.820 0.007 0.000 3.308 69 A HA 0.652 4.974 4.320 0.003 0.000 0.275 69 A C 0.529 178.115 177.584 0.003 0.000 0.950 69 A CA 0.441 52.481 52.037 0.005 0.000 0.987 69 A CB -0.109 18.896 19.000 0.008 0.000 1.146 69 A HN 1.989 nan 8.150 nan 0.000 0.488 70 A N -0.824 121.997 122.820 0.001 0.000 2.418 70 A HA 0.414 4.736 4.320 0.003 0.000 0.204 70 A C 1.134 178.717 177.584 -0.002 0.000 1.744 70 A CA 0.486 52.523 52.037 -0.001 0.000 1.159 70 A CB -0.770 18.231 19.000 0.001 0.000 1.020 70 A HN 1.491 nan 8.150 nan 0.000 0.451 71 G N 1.210 110.008 108.800 -0.003 0.000 2.686 71 G HA2 0.405 4.367 3.960 0.003 0.000 0.280 71 G HA3 0.405 4.367 3.960 0.003 0.000 0.280 71 G C 1.195 176.091 174.900 -0.007 0.000 0.666 71 G CA 1.192 46.289 45.100 -0.005 0.000 2.114 71 G HN 1.880 nan 8.290 nan 0.000 0.553 72 V N -1.181 118.729 119.914 -0.006 0.000 1.722 72 V HA -0.257 3.865 4.120 0.003 0.000 0.054 72 V C 0.695 176.784 176.094 -0.008 0.000 0.456 72 V CA 1.898 64.194 62.300 -0.007 0.000 1.458 72 V CB -1.955 29.863 31.823 -0.008 0.000 1.729 72 V HN 0.663 nan 8.190 nan 0.000 0.797 73 S N 2.756 118.451 115.700 -0.008 0.000 2.498 73 S HA 0.671 5.143 4.470 0.003 0.000 0.324 73 S C -1.753 172.842 174.600 -0.008 0.000 1.071 73 S CA -0.886 57.308 58.200 -0.010 0.000 1.113 73 S CB 1.406 64.598 63.200 -0.014 0.000 0.976 73 S HN 0.691 nan 8.310 nan 0.000 0.462 74 P HA -0.028 nan 4.420 nan 0.000 0.267 74 P C -0.488 176.808 177.300 -0.005 0.000 1.195 74 P CA 0.097 63.194 63.100 -0.005 0.000 0.773 74 P CB 0.374 32.070 31.700 -0.007 0.000 0.837 75 E N 2.173 122.373 120.200 -0.000 0.000 2.197 75 E HA 0.273 4.625 4.350 0.003 0.000 0.281 75 E C -0.465 176.135 176.600 0.001 0.000 0.995 75 E CA -0.698 55.703 56.400 0.002 0.000 0.808 75 E CB 0.483 30.189 29.700 0.010 0.000 1.093 75 E HN 0.217 nan 8.360 nan 0.000 0.394 76 M N 5.265 124.860 119.600 -0.007 0.000 2.249 76 M HA 0.330 4.811 4.480 0.003 0.000 0.351 76 M C -2.094 174.203 176.300 -0.005 0.000 1.180 76 M CA -2.585 52.701 55.300 -0.022 0.000 1.127 76 M CB 0.581 33.154 32.600 -0.045 0.000 1.546 76 M HN 0.452 nan 8.290 nan 0.000 0.461 77 P HA -0.004 nan 4.420 nan 0.000 0.271 77 P C 0.771 178.111 177.300 0.066 0.000 1.244 77 P CA -0.407 62.739 63.100 0.076 0.000 0.793 77 P CB 0.709 32.530 31.700 0.202 0.000 0.984 78 L N 1.339 122.650 121.223 0.147 0.000 2.093 78 L HA -0.157 4.184 4.340 0.003 0.000 0.208 78 L C 2.739 179.695 176.870 0.144 0.000 1.085 78 L CA 1.846 56.759 54.840 0.122 0.000 0.755 78 L CB -1.752 40.384 42.059 0.129 0.000 0.904 78 L HN 0.508 nan 8.230 nan 0.000 0.435 79 H N -1.706 117.394 119.070 0.051 0.000 2.290 79 H HA -0.127 4.430 4.556 0.002 0.000 0.298 79 H C 2.153 177.504 175.328 0.039 0.000 1.087 79 H CA 2.010 58.087 56.048 0.049 0.000 1.291 79 H CB -1.437 28.357 29.762 0.052 0.000 1.369 79 H HN 0.188 nan 8.280 nan 0.000 0.492 80 V N 1.662 121.290 119.914 -0.477 0.000 2.250 80 V HA -0.390 3.731 4.120 0.003 0.000 0.253 80 V C 3.316 179.354 176.094 -0.093 0.000 1.065 80 V CA 2.239 64.368 62.300 -0.284 0.000 1.039 80 V CB -1.029 30.612 31.823 -0.303 0.000 0.647 80 V HN 0.622 nan 8.190 nan 0.000 0.446 81 C N 0.303 119.576 119.300 -0.045 0.000 2.398 81 C HA -0.161 4.301 4.460 0.003 0.000 0.276 81 C C 2.895 177.902 174.990 0.029 0.000 1.222 81 C CA 0.707 59.727 59.018 0.002 0.000 1.746 81 C CB -1.952 25.801 27.740 0.022 0.000 2.039 81 C HN 0.728 nan 8.230 nan 0.000 0.470 82 G N 0.822 109.648 108.800 0.042 0.000 2.574 82 G HA2 -0.219 3.742 3.960 0.003 0.000 0.220 82 G HA3 -0.219 3.742 3.960 0.003 0.000 0.220 82 G C 1.893 176.822 174.900 0.049 0.000 1.173 82 G CA 1.734 46.869 45.100 0.058 0.000 0.772 82 G HN 0.692 nan 8.290 nan 0.000 0.585 83 A N 0.545 123.378 122.820 0.020 0.000 1.892 83 A HA -0.123 4.199 4.320 0.003 0.000 0.218 83 A C 2.536 180.139 177.584 0.032 0.000 1.188 83 A CA 2.329 54.375 52.037 0.015 0.000 0.631 83 A CB -0.431 18.554 19.000 -0.025 0.000 0.822 83 A HN 0.429 nan 8.150 nan 0.000 0.447 84 M N 0.288 119.903 119.600 0.024 0.000 2.086 84 M HA -0.165 4.316 4.480 0.003 0.000 0.261 84 M C 2.583 178.951 176.300 0.113 0.000 1.067 84 M CA 1.980 57.302 55.300 0.038 0.000 1.116 84 M CB -0.774 31.826 32.600 0.001 0.000 1.348 84 M HN 0.678 nan 8.290 nan 0.000 0.407 85 S N 0.284 116.064 115.700 0.134 0.000 2.370 85 S HA -0.241 4.230 4.470 0.003 0.000 0.226 85 S C 1.815 176.530 174.600 0.192 0.000 1.033 85 S CA 1.478 59.807 58.200 0.216 0.000 1.011 85 S CB -0.717 62.573 63.200 0.149 0.000 0.852 85 S HN 0.513 nan 8.310 nan 0.000 0.457 86 Q N 1.273 121.145 119.800 0.121 0.000 2.014 86 Q HA -0.070 4.271 4.340 0.003 0.000 0.207 86 Q C 2.545 178.621 176.000 0.127 0.000 0.993 86 Q CA 1.634 57.494 55.803 0.095 0.000 0.850 86 Q CB -1.026 27.752 28.738 0.067 0.000 0.916 86 Q HN 0.759 nan 8.270 nan 0.000 0.417 87 G N 0.210 109.091 108.800 0.135 0.000 2.469 87 G HA2 -0.287 3.675 3.960 0.003 0.000 0.220 87 G HA3 -0.287 3.675 3.960 0.003 0.000 0.220 87 G C 1.046 176.103 174.900 0.262 0.000 1.136 87 G CA 0.763 45.949 45.100 0.144 0.000 0.759 87 G HN 0.246 nan 8.290 nan 0.000 0.562 88 F N 1.485 121.490 119.950 0.092 0.000 2.012 88 F HA 0.113 4.642 4.527 0.002 0.000 0.289 88 F C 2.655 178.544 175.800 0.147 0.000 1.207 88 F CA 0.609 58.692 58.000 0.138 0.000 1.144 88 F CB -1.051 38.007 39.000 0.097 0.000 0.992 88 F HN 0.080 nan 8.300 nan 0.000 0.485 89 I N 0.826 121.287 120.570 -0.183 0.000 2.181 89 I HA -0.360 3.812 4.170 0.003 0.000 0.247 89 I C 2.643 178.686 176.117 -0.123 0.000 1.081 89 I CA 1.816 62.930 61.300 -0.311 0.000 1.340 89 I CB -1.391 36.499 38.000 -0.183 0.000 1.036 89 I HN 0.429 nan 8.210 nan 0.000 0.417 90 G N -0.382 108.419 108.800 0.002 0.000 2.422 90 G HA2 -0.322 3.639 3.960 0.003 0.000 0.218 90 G HA3 -0.322 3.639 3.960 0.003 0.000 0.218 90 G C 1.561 176.507 174.900 0.077 0.000 1.146 90 G CA 0.825 45.943 45.100 0.029 0.000 0.769 90 G HN 0.408 nan 8.290 nan 0.000 0.547 91 Y N 1.048 121.363 120.300 0.026 0.000 2.097 91 Y HA -0.110 4.441 4.550 0.002 0.000 0.282 91 Y C 2.784 178.700 175.900 0.027 0.000 1.152 91 Y CA 1.871 59.998 58.100 0.045 0.000 1.136 91 Y CB -0.462 38.063 38.460 0.108 0.000 0.975 91 Y HN 0.176 nan 8.280 nan 0.000 0.498 92 M N -0.699 118.703 119.600 -0.330 0.000 2.108 92 M HA -0.300 4.181 4.480 0.003 0.000 0.261 92 M C 2.293 178.428 176.300 -0.275 0.000 1.066 92 M CA 2.180 57.235 55.300 -0.409 0.000 1.107 92 M CB -0.271 32.128 32.600 -0.335 0.000 1.356 92 M HN 0.404 nan 8.290 nan 0.000 0.406 93 M N -1.500 117.991 119.600 -0.182 0.000 2.236 93 M HA -0.144 4.338 4.480 0.003 0.000 0.266 93 M C 2.286 178.519 176.300 -0.112 0.000 1.070 93 M CA 1.131 56.354 55.300 -0.128 0.000 1.137 93 M CB -0.173 32.371 32.600 -0.094 0.000 1.378 93 M HN 0.154 nan 8.290 nan 0.000 0.426 94 S N 0.268 115.910 115.700 -0.096 0.000 2.353 94 S HA -0.263 4.208 4.470 0.003 0.000 0.222 94 S C 1.826 176.364 174.600 -0.104 0.000 1.035 94 S CA 1.756 59.907 58.200 -0.082 0.000 1.025 94 S CB -0.308 62.890 63.200 -0.003 0.000 0.902 94 S HN 0.498 nan 8.310 nan 0.000 0.440 95 Q N 0.255 119.976 119.800 -0.132 0.000 2.119 95 Q HA -0.019 4.323 4.340 0.003 0.000 0.201 95 Q C 2.095 178.028 176.000 -0.112 0.000 0.972 95 Q CA 1.303 57.036 55.803 -0.117 0.000 0.847 95 Q CB -0.299 28.305 28.738 -0.223 0.000 0.903 95 Q HN 0.539 nan 8.270 nan 0.000 0.433 96 A N 0.324 123.065 122.820 -0.132 0.000 1.872 96 A HA -0.142 4.180 4.320 0.003 0.000 0.214 96 A C 1.984 179.526 177.584 -0.069 0.000 1.187 96 A CA 1.346 53.324 52.037 -0.099 0.000 0.614 96 A CB -0.549 18.387 19.000 -0.106 0.000 0.826 96 A HN 0.481 nan 8.150 nan 0.000 0.442 97 M N 0.443 119.997 119.600 -0.077 0.000 2.260 97 M HA -0.153 4.329 4.480 0.003 0.000 0.261 97 M C 0.856 177.088 176.300 -0.115 0.000 1.066 97 M CA 1.637 56.903 55.300 -0.056 0.000 1.082 97 M CB -0.601 31.934 32.600 -0.109 0.000 1.388 97 M HN 0.420 nan 8.290 nan 0.000 0.419 98 D N -1.016 119.287 120.400 -0.162 0.000 2.162 98 D HA -0.073 4.568 4.640 0.003 0.000 0.205 98 D C 1.681 177.967 176.300 -0.023 0.000 0.964 98 D CA 0.759 54.671 54.000 -0.146 0.000 0.847 98 D CB -0.591 40.128 40.800 -0.134 0.000 0.988 98 D HN 0.302 nan 8.370 nan 0.000 0.480 99 N N 1.066 119.744 118.700 -0.036 0.000 2.021 99 N HA -0.156 4.586 4.740 0.003 0.000 0.198 99 N C 2.005 177.488 175.510 -0.045 0.000 1.041 99 N CA 0.629 53.661 53.050 -0.031 0.000 0.862 99 N CB -0.804 37.658 38.487 -0.042 0.000 1.048 99 N HN 0.024 nan 8.380 nan 0.000 0.427 100 V N 0.596 120.470 119.914 -0.066 0.000 2.252 100 V HA -0.273 3.848 4.120 0.003 0.000 0.249 100 V C 1.959 177.881 176.094 -0.286 0.000 1.056 100 V CA 1.700 63.888 62.300 -0.188 0.000 1.022 100 V CB -0.575 31.139 31.823 -0.182 0.000 0.641 100 V HN 0.116 nan 8.190 nan 0.000 0.445 101 F N -0.300 119.424 119.950 -0.375 0.000 2.043 101 F HA -0.251 4.277 4.527 0.002 0.000 0.297 101 F C 2.734 178.427 175.800 -0.180 0.000 1.121 101 F CA 2.223 60.047 58.000 -0.293 0.000 1.199 101 F CB -1.400 37.518 39.000 -0.138 0.000 0.968 101 F HN 0.316 nan 8.300 nan 0.000 0.478 102 C N 0.056 119.406 119.300 0.084 0.000 2.413 102 C HA -0.165 4.297 4.460 0.003 0.000 0.277 102 C C 3.120 178.100 174.990 -0.016 0.000 1.228 102 C CA 1.363 60.401 59.018 0.034 0.000 1.731 102 C CB -1.576 26.179 27.740 0.025 0.000 2.042 102 C HN 0.533 nan 8.230 nan 0.000 0.468 103 A N 0.445 123.236 122.820 -0.050 0.000 2.009 103 A HA -0.277 4.045 4.320 0.003 0.000 0.222 103 A C 1.922 179.466 177.584 -0.067 0.000 1.175 103 A CA 2.415 54.414 52.037 -0.063 0.000 0.651 103 A CB -0.820 18.127 19.000 -0.089 0.000 0.815 103 A HN 0.853 nan 8.150 nan 0.000 0.459 104 N N -0.721 117.914 118.700 -0.108 0.000 2.422 104 N HA -0.057 4.685 4.740 0.003 0.000 0.181 104 N C -0.428 175.079 175.510 -0.005 0.000 1.080 104 N CA 0.623 53.637 53.050 -0.061 0.000 0.893 104 N CB 0.015 38.449 38.487 -0.088 0.000 0.973 104 N HN 0.483 nan 8.380 nan 0.000 0.456 105 N N 1.254 119.954 118.700 0.001 0.000 2.815 105 N HA -0.177 4.564 4.740 0.003 0.000 0.249 105 N C -0.461 175.074 175.510 0.042 0.000 1.114 105 N CA 0.539 53.604 53.050 0.025 0.000 0.717 105 N CB -1.557 36.942 38.487 0.021 0.000 1.074 105 N HN 0.536 nan 8.380 nan 0.000 0.555 106 E N 0.816 121.044 120.200 0.047 0.000 2.360 106 E HA 0.223 4.574 4.350 0.003 0.000 0.253 106 E C -2.561 174.143 176.600 0.174 0.000 1.189 106 E CA -1.797 54.656 56.400 0.088 0.000 1.252 106 E CB 0.396 30.103 29.700 0.012 0.000 1.408 106 E HN 0.060 nan 8.360 nan 0.000 0.464 107 P HA 0.033 nan 4.420 nan 0.000 0.262 107 P C -0.805 176.596 177.300 0.169 0.000 1.199 107 P CA 0.320 63.499 63.100 0.132 0.000 0.763 107 P CB 1.333 33.080 31.700 0.078 0.000 0.790 108 A N 3.615 126.548 122.820 0.189 0.000 2.791 108 A HA 0.707 5.028 4.320 0.003 0.000 0.309 108 A C -1.492 176.089 177.584 -0.005 0.000 1.200 108 A CA -0.496 51.658 52.037 0.196 0.000 0.635 108 A CB 0.951 20.261 19.000 0.516 0.000 1.393 108 A HN 0.532 nan 8.150 nan 0.000 0.557 109 N N -0.426 118.238 118.700 -0.060 0.000 2.352 109 N HA 0.595 5.337 4.740 0.003 0.000 0.291 109 N C -1.195 174.192 175.510 -0.205 0.000 1.040 109 N CA -0.286 52.699 53.050 -0.110 0.000 0.864 109 N CB 1.296 39.778 38.487 -0.007 0.000 1.440 109 N HN 1.408 nan 8.380 nan 0.000 0.483 110 C N 2.454 121.631 119.300 -0.205 0.000 2.989 110 C HA 0.726 5.187 4.460 0.003 0.000 0.397 110 C C -1.069 173.847 174.990 -0.124 0.000 1.022 110 C CA -0.355 58.530 59.018 -0.221 0.000 1.232 110 C CB -0.051 27.438 27.740 -0.418 0.000 1.638 110 C HN 0.745 nan 8.230 nan 0.000 0.534 111 V N 3.217 123.087 119.914 -0.073 0.000 3.158 111 V HA 0.895 5.017 4.120 0.003 0.000 0.315 111 V C -0.150 175.930 176.094 -0.023 0.000 1.148 111 V CA -0.445 61.833 62.300 -0.037 0.000 1.042 111 V CB 1.803 33.615 31.823 -0.017 0.000 1.101 111 V HN 0.823 nan 8.190 nan 0.000 0.448 112 T N 0.677 115.229 114.554 -0.003 0.000 2.809 112 T HA 0.503 4.854 4.350 0.003 0.000 0.284 112 T C -0.525 174.185 174.700 0.016 0.000 0.992 112 T CA -0.186 61.920 62.100 0.010 0.000 0.957 112 T CB 0.836 69.720 68.868 0.026 0.000 0.942 112 T HN 0.955 nan 8.240 nan 0.000 0.439 113 C N 2.981 122.291 119.300 0.017 0.000 2.319 113 C HA 0.653 5.114 4.460 0.003 0.000 0.335 113 C C 0.980 175.986 174.990 0.027 0.000 1.274 113 C CA -1.189 57.841 59.018 0.021 0.000 1.806 113 C CB 0.280 28.032 27.740 0.020 0.000 2.329 113 C HN 0.823 nan 8.230 nan 0.000 0.524 114 V N 4.535 124.466 119.914 0.028 0.000 2.508 114 V HA 0.465 4.587 4.120 0.003 0.000 0.281 114 V C 0.110 176.225 176.094 0.035 0.000 1.041 114 V CA 0.723 63.044 62.300 0.034 0.000 1.016 114 V CB 0.654 32.497 31.823 0.033 0.000 0.984 114 V HN 0.993 nan 8.190 nan 0.000 0.478 115 T N 6.908 121.486 114.554 0.040 0.000 2.824 115 T HA 0.530 4.882 4.350 0.003 0.000 0.280 115 T C -0.542 174.190 174.700 0.052 0.000 0.995 115 T CA -0.481 61.647 62.100 0.046 0.000 1.009 115 T CB 1.402 70.298 68.868 0.046 0.000 0.955 115 T HN 0.865 nan 8.240 nan 0.000 0.452 116 Q N 1.243 121.077 119.800 0.057 0.000 2.256 116 Q HA 0.538 4.879 4.340 0.003 0.000 0.257 116 Q C -0.569 175.469 176.000 0.063 0.000 0.936 116 Q CA -0.786 55.056 55.803 0.064 0.000 0.903 116 Q CB 1.251 30.028 28.738 0.066 0.000 1.263 116 Q HN 0.491 nan 8.270 nan 0.000 0.440 117 T N 2.752 117.343 114.554 0.061 0.000 2.795 117 T HA 0.413 4.765 4.350 0.003 0.000 0.282 117 T C 0.015 174.749 174.700 0.056 0.000 0.980 117 T CA -0.657 61.476 62.100 0.055 0.000 1.012 117 T CB 0.482 69.375 68.868 0.042 0.000 0.936 117 T HN 0.319 nan 8.240 nan 0.000 0.457 118 L N 3.606 124.862 121.223 0.054 0.000 2.395 118 L HA 0.730 5.072 4.340 0.003 0.000 0.269 118 L C 0.341 177.243 176.870 0.053 0.000 1.133 118 L CA -0.703 54.169 54.840 0.053 0.000 0.812 118 L CB 0.793 42.883 42.059 0.050 0.000 1.125 118 L HN 0.454 nan 8.230 nan 0.000 0.452 119 V N -1.638 118.316 119.914 0.067 0.000 3.159 119 V HA 0.484 4.605 4.120 0.003 0.000 0.308 119 V C -1.070 175.085 176.094 0.101 0.000 1.190 119 V CA -0.960 61.388 62.300 0.080 0.000 1.037 119 V CB 2.227 34.107 31.823 0.096 0.000 1.060 119 V HN 0.658 nan 8.190 nan 0.000 0.437 120 D N 3.121 123.583 120.400 0.105 0.000 2.325 120 D HA 0.422 5.064 4.640 0.003 0.000 0.251 120 D C -1.554 174.863 176.300 0.195 0.000 1.196 120 D CA -1.828 52.237 54.000 0.109 0.000 0.866 120 D CB 2.203 43.048 40.800 0.075 0.000 1.101 120 D HN 0.502 nan 8.370 nan 0.000 0.476 121 P HA -0.128 nan 4.420 nan 0.000 0.218 121 P C 0.970 178.345 177.300 0.124 0.000 1.149 121 P CA 0.618 63.753 63.100 0.060 0.000 0.817 121 P CB 0.428 32.077 31.700 -0.085 0.000 0.785 122 K N 0.441 120.902 120.400 0.101 0.000 2.569 122 K HA 0.001 4.323 4.320 0.003 0.000 0.193 122 K C 0.436 177.117 176.600 0.136 0.000 1.026 122 K CA 0.043 56.387 56.287 0.095 0.000 1.093 122 K CB -0.838 31.691 32.500 0.048 0.000 0.849 122 K HN 0.172 nan 8.250 nan 0.000 0.509 123 D N 0.887 121.412 120.400 0.209 0.000 2.382 123 D HA -0.078 4.563 4.640 0.003 0.000 0.240 123 D C 1.174 177.548 176.300 0.123 0.000 1.146 123 D CA 0.278 54.354 54.000 0.127 0.000 0.897 123 D CB 1.239 42.072 40.800 0.055 0.000 1.197 123 D HN 0.112 nan 8.370 nan 0.000 0.432 124 Q N 2.300 122.119 119.800 0.033 0.000 2.269 124 Q HA 0.059 4.401 4.340 0.003 0.000 0.201 124 Q C 1.524 177.523 176.000 -0.002 0.000 0.946 124 Q CA 1.431 57.252 55.803 0.030 0.000 0.877 124 Q CB -0.320 28.424 28.738 0.010 0.000 0.963 124 Q HN 0.359 nan 8.270 nan 0.000 0.472 125 A N -0.154 122.606 122.820 -0.100 0.000 2.125 125 A HA -0.005 4.316 4.320 0.003 0.000 0.219 125 A C 1.354 178.814 177.584 -0.206 0.000 1.156 125 A CA 0.753 52.682 52.037 -0.180 0.000 0.671 125 A CB -0.789 18.051 19.000 -0.267 0.000 0.794 125 A HN 0.411 nan 8.150 nan 0.000 0.459 126 F N 0.873 120.820 119.950 -0.004 0.000 2.293 126 F HA -0.046 4.482 4.527 0.002 0.000 0.300 126 F C 1.826 177.625 175.800 -0.002 0.000 1.086 126 F CA 1.608 59.605 58.000 -0.004 0.000 1.375 126 F CB -0.354 38.642 39.000 -0.007 0.000 1.045 126 F HN 0.241 nan 8.300 nan 0.000 0.516 127 T N -1.706 112.944 114.554 0.160 0.000 3.315 127 T HA 0.264 4.615 4.350 0.003 0.000 0.275 127 T C -0.119 174.607 174.700 0.044 0.000 1.598 127 T CA -0.499 61.655 62.100 0.089 0.000 1.368 127 T CB -0.537 68.375 68.868 0.073 0.000 1.079 127 T HN 0.347 nan 8.240 nan 0.000 0.703 128 N N 1.337 120.053 118.700 0.027 0.000 4.405 128 N HA 0.033 4.774 4.740 0.003 0.000 0.139 128 N C -3.490 172.003 175.510 -0.027 0.000 1.356 128 N CA -0.528 52.520 53.050 -0.002 0.000 1.137 128 N CB 0.986 39.467 38.487 -0.011 0.000 1.715 128 N HN 0.118 nan 8.380 nan 0.000 0.801 129 P HA 0.121 nan 4.420 nan 0.000 0.268 129 P C 0.766 178.043 177.300 -0.039 0.000 1.282 129 P CA 0.242 63.326 63.100 -0.027 0.000 0.880 129 P CB 0.564 32.265 31.700 0.002 0.000 0.971 130 T N -0.124 114.396 114.554 -0.057 0.000 3.010 130 T HA 0.121 4.473 4.350 0.003 0.000 0.257 130 T C 0.499 175.158 174.700 -0.069 0.000 1.020 130 T CA -0.112 61.950 62.100 -0.062 0.000 0.938 130 T CB 0.026 68.857 68.868 -0.062 0.000 1.049 130 T HN 0.172 nan 8.240 nan 0.000 0.522 131 K N 3.199 123.558 120.400 -0.067 0.000 2.316 131 K HA 0.452 4.774 4.320 0.003 0.000 0.267 131 K C -2.831 173.728 176.600 -0.069 0.000 1.025 131 K CA -2.518 53.728 56.287 -0.068 0.000 0.896 131 K CB 1.236 33.697 32.500 -0.065 0.000 1.124 131 K HN -0.013 nan 8.250 nan 0.000 0.451 132 P HA -0.074 nan 4.420 nan 0.000 0.266 132 P C -0.867 176.375 177.300 -0.097 0.000 1.193 132 P CA -0.291 62.740 63.100 -0.114 0.000 0.770 132 P CB 0.886 32.501 31.700 -0.143 0.000 0.836 133 V N 1.344 121.190 119.914 -0.114 0.000 2.950 133 V HA 0.594 4.715 4.120 0.003 0.000 0.295 133 V C 0.415 176.445 176.094 -0.107 0.000 1.297 133 V CA 0.599 62.852 62.300 -0.078 0.000 0.962 133 V CB 1.550 33.352 31.823 -0.036 0.000 1.081 133 V HN 1.072 nan 8.190 nan 0.000 0.432 134 G N 5.393 114.145 108.800 -0.081 0.000 2.513 134 G HA2 -0.113 3.848 3.960 0.003 0.000 0.227 134 G HA3 -0.113 3.848 3.960 0.003 0.000 0.227 134 G C -0.368 174.449 174.900 -0.137 0.000 1.176 134 G CA 0.312 45.359 45.100 -0.089 0.000 0.967 134 G HN 0.799 nan 8.290 nan 0.000 0.587 135 R N -1.278 119.082 120.500 -0.233 0.000 3.084 135 R HA 0.732 5.074 4.340 0.003 0.000 0.234 135 R C -0.808 175.218 176.300 -0.456 0.000 1.433 135 R CA -0.800 55.191 56.100 -0.182 0.000 1.053 135 R CB 0.833 31.078 30.300 -0.093 0.000 1.449 135 R HN 0.332 nan 8.270 nan 0.000 0.505 136 F N 1.361 121.106 119.950 -0.341 0.000 2.450 136 F HA 0.489 5.017 4.527 0.002 0.000 0.332 136 F C -0.590 175.145 175.800 -0.107 0.000 1.093 136 F CA -0.312 57.578 58.000 -0.184 0.000 1.003 136 F CB 1.310 40.288 39.000 -0.036 0.000 1.151 136 F HN 0.417 nan 8.300 nan 0.000 0.474 137 Y N -0.724 119.740 120.300 0.273 0.000 2.504 137 Y HA 0.131 4.683 4.550 0.003 0.000 0.347 137 Y C -1.145 174.863 175.900 0.181 0.000 1.349 137 Y CA -1.458 56.758 58.100 0.195 0.000 1.461 137 Y CB -0.151 38.387 38.460 0.129 0.000 1.323 137 Y HN 0.532 nan 8.280 nan 0.000 0.498 138 T N 3.485 118.197 114.554 0.263 0.000 2.884 138 T HA 0.301 4.653 4.350 0.003 0.000 0.298 138 T C -0.337 174.252 174.700 -0.185 0.000 0.998 138 T CA 0.181 62.232 62.100 -0.083 0.000 1.124 138 T CB 0.788 69.490 68.868 -0.277 0.000 0.931 138 T HN 0.793 nan 8.240 nan 0.000 0.531 154 L N 4.478 125.740 121.223 0.064 0.000 2.789 154 L HA 0.565 4.906 4.340 0.003 0.000 0.254 154 L C -1.211 175.724 176.870 0.109 0.000 0.952 154 L CA -0.266 54.626 54.840 0.088 0.000 0.942 154 L CB 2.151 44.254 42.059 0.073 0.000 1.502 154 L HN 0.779 nan 8.230 nan 0.000 0.425 155 R N 2.169 122.782 120.500 0.189 0.000 2.428 155 R HA 0.749 5.090 4.340 0.003 0.000 0.294 155 R C -0.955 175.478 176.300 0.222 0.000 1.000 155 R CA -0.736 55.510 56.100 0.243 0.000 0.960 155 R CB 1.593 32.112 30.300 0.365 0.000 1.076 155 R HN 0.469 nan 8.270 nan 0.000 0.475 156 E N 0.783 120.961 120.200 -0.038 0.000 2.336 156 E HA 0.067 4.419 4.350 0.003 0.000 0.267 156 E C -0.456 175.599 176.600 -0.909 0.000 0.906 156 E CA -0.662 55.462 56.400 -0.460 0.000 0.781 156 E CB 2.220 31.752 29.700 -0.280 0.000 1.261 156 E HN 0.511 nan 8.360 nan 0.000 0.436 157 D N 0.925 120.543 120.400 -1.303 0.000 1.589 157 D HA -0.189 4.452 4.640 0.003 0.000 0.313 157 D C 0.977 176.937 176.300 -0.567 0.000 1.383 157 D CA 3.213 56.513 54.000 -1.168 0.000 1.143 157 D CB 0.142 40.544 40.800 -0.663 0.000 2.125 157 D HN 0.599 nan 8.370 nan 0.000 0.684 158 A N -3.207 119.419 122.820 -0.323 0.000 3.608 158 A HA 0.033 4.354 4.320 0.003 0.000 0.223 158 A C 2.009 179.543 177.584 -0.083 0.000 0.836 158 A CA 1.634 53.569 52.037 -0.170 0.000 1.868 158 A CB -1.856 17.046 19.000 -0.164 0.000 0.811 158 A HN 1.624 nan 8.150 nan 0.000 0.690 159 G N -1.278 107.471 108.800 -0.085 0.000 3.211 159 G HA2 -0.186 3.775 3.960 0.003 0.000 0.206 159 G HA3 -0.186 3.775 3.960 0.003 0.000 0.206 159 G C 0.873 175.823 174.900 0.083 0.000 1.418 159 G CA 1.256 46.360 45.100 0.007 0.000 0.958 159 G HN 1.558 nan 8.290 nan 0.000 0.567 160 R N 2.459 123.025 120.500 0.110 0.000 2.237 160 R HA 0.386 4.727 4.340 0.003 0.000 0.219 160 R C 1.186 177.653 176.300 0.279 0.000 1.080 160 R CA 1.858 58.062 56.100 0.174 0.000 0.995 160 R CB -0.495 29.915 30.300 0.184 0.000 0.875 160 R HN 1.865 nan 8.270 nan 0.000 0.462 161 G N -1.628 107.338 108.800 0.276 0.000 2.482 161 G HA2 0.048 4.010 3.960 0.003 0.000 0.201 161 G HA3 0.048 4.010 3.960 0.003 0.000 0.201 161 G C -1.104 173.978 174.900 0.303 0.000 3.137 161 G CA -0.546 44.782 45.100 0.380 0.000 0.798 161 G HN 0.239 nan 8.290 nan 0.000 0.493 162 W N 1.166 122.507 121.300 0.069 0.000 7.735 162 W HA -0.238 4.423 4.660 0.003 0.000 0.417 162 W C 1.443 177.975 176.519 0.021 0.000 1.632 162 W CA 0.835 58.217 57.345 0.060 0.000 1.240 162 W CB -1.096 28.435 29.460 0.118 0.000 2.848 162 W HN 0.680 nan 8.180 nan 0.000 1.689 163 R N -0.280 120.183 120.500 -0.062 0.000 2.863 163 R HA 0.340 4.682 4.340 0.003 0.000 0.273 163 R C 0.606 176.891 176.300 -0.024 0.000 1.057 163 R CA -0.689 55.314 56.100 -0.160 0.000 1.191 163 R CB 0.104 30.197 30.300 -0.346 0.000 1.104 163 R HN -0.076 nan 8.270 nan 0.000 0.519 164 V N 0.933 120.830 119.914 -0.028 0.000 2.953 164 V HA 0.279 4.401 4.120 0.003 0.000 0.304 164 V C 0.451 176.529 176.094 -0.026 0.000 1.073 164 V CA -0.511 61.801 62.300 0.019 0.000 1.064 164 V CB 1.234 33.074 31.823 0.027 0.000 1.047 164 V HN 0.626 nan 8.190 nan 0.000 0.478 165 V N 1.633 121.543 119.914 -0.008 0.000 2.876 165 V HA 0.951 5.072 4.120 0.003 0.000 0.312 165 V C -0.422 175.669 176.094 -0.005 0.000 1.085 165 V CA -0.605 61.679 62.300 -0.026 0.000 0.945 165 V CB 1.697 33.493 31.823 -0.045 0.000 1.017 165 V HN 0.987 nan 8.190 nan 0.000 0.428 166 V N 0.102 120.007 119.914 -0.015 0.000 3.113 166 V HA 0.841 4.963 4.120 0.003 0.000 0.316 166 V C -2.787 173.288 176.094 -0.031 0.000 1.125 166 V CA -2.887 59.413 62.300 -0.000 0.000 1.026 166 V CB 1.499 33.328 31.823 0.010 0.000 1.080 166 V HN 0.787 nan 8.190 nan 0.000 0.444 167 P HA 0.179 nan 4.420 nan 0.000 0.268 167 P C -0.345 176.832 177.300 -0.205 0.000 1.208 167 P CA 0.339 63.343 63.100 -0.160 0.000 0.777 167 P CB 0.632 32.174 31.700 -0.264 0.000 0.875 168 S N 1.665 117.217 115.700 -0.247 0.000 2.235 168 S HA 0.342 4.814 4.470 0.003 0.000 0.152 168 S C -2.494 171.970 174.600 -0.227 0.000 1.649 168 S CA -1.374 56.706 58.200 -0.200 0.000 1.277 168 S CB -0.314 62.814 63.200 -0.120 0.000 1.299 168 S HN 0.248 nan 8.310 nan 0.000 0.388 169 P HA 0.311 nan 4.420 nan 0.000 0.276 169 P C -0.372 176.851 177.300 -0.128 0.000 1.261 169 P CA -0.690 62.253 63.100 -0.261 0.000 0.800 169 P CB 0.616 32.087 31.700 -0.382 0.000 1.066 170 R N 1.539 121.994 120.500 -0.076 0.000 2.537 170 R HA 0.204 4.546 4.340 0.003 0.000 0.280 170 R C -1.892 174.396 176.300 -0.020 0.000 1.058 170 R CA -1.103 54.973 56.100 -0.039 0.000 1.057 170 R CB -0.321 29.965 30.300 -0.023 0.000 0.973 170 R HN 0.376 nan 8.270 nan 0.000 0.438 171 P HA 0.060 nan 4.420 nan 0.000 0.275 171 P C -0.463 176.841 177.300 0.006 0.000 1.228 171 P CA 0.050 63.150 63.100 0.001 0.000 0.786 171 P CB 0.926 32.625 31.700 -0.001 0.000 0.927 172 L N -0.121 121.111 121.223 0.015 0.000 2.678 172 L HA 0.367 4.709 4.340 0.003 0.000 0.211 172 L C 1.032 177.908 176.870 0.010 0.000 1.043 172 L CA 0.304 55.151 54.840 0.013 0.000 0.881 172 L CB 0.190 42.260 42.059 0.019 0.000 1.361 172 L HN 0.346 nan 8.230 nan 0.000 0.484 173 E N 1.756 121.972 120.200 0.025 0.000 2.283 173 E HA 0.245 4.597 4.350 0.003 0.000 0.258 173 E C -0.869 175.768 176.600 0.062 0.000 0.893 173 E CA -0.547 55.874 56.400 0.035 0.000 0.798 173 E CB 1.869 31.601 29.700 0.053 0.000 1.242 173 E HN -0.009 nan 8.360 nan 0.000 0.414 174 I N 5.514 126.122 120.570 0.063 0.000 2.769 174 I HA -0.095 4.076 4.170 0.003 0.000 0.285 174 I C 1.768 177.992 176.117 0.179 0.000 1.173 174 I CA 0.396 61.760 61.300 0.107 0.000 1.389 174 I CB 0.359 38.425 38.000 0.111 0.000 1.404 174 I HN 0.527 nan 8.210 nan 0.000 0.544 175 V N 6.644 126.633 119.914 0.126 0.000 2.287 175 V HA -0.243 3.878 4.120 0.003 0.000 0.248 175 V C 1.859 178.013 176.094 0.100 0.000 1.053 175 V CA 1.884 64.251 62.300 0.111 0.000 1.027 175 V CB -0.516 31.348 31.823 0.069 0.000 0.646 175 V HN 0.686 nan 8.190 nan 0.000 0.447 176 E N -0.804 119.449 120.200 0.088 0.000 2.489 176 E HA -0.031 4.320 4.350 0.003 0.000 0.193 176 E C 1.612 178.236 176.600 0.039 0.000 1.057 176 E CA 0.176 56.600 56.400 0.040 0.000 0.866 176 E CB -0.428 29.296 29.700 0.039 0.000 0.916 176 E HN 0.880 nan 8.360 nan 0.000 0.500 177 Y N -0.722 119.590 120.300 0.019 0.000 2.139 177 Y HA -0.247 4.304 4.550 0.002 0.000 0.282 177 Y C 2.135 178.047 175.900 0.020 0.000 1.179 177 Y CA 1.689 59.801 58.100 0.020 0.000 1.161 177 Y CB -1.083 37.390 38.460 0.022 0.000 0.970 177 Y HN -0.005 nan 8.280 nan 0.000 0.511 178 G N 0.793 109.256 108.800 -0.562 0.000 2.469 178 G HA2 -0.260 3.702 3.960 0.003 0.000 0.219 178 G HA3 -0.260 3.702 3.960 0.003 0.000 0.219 178 G C 1.610 176.417 174.900 -0.154 0.000 1.150 178 G CA 1.939 46.774 45.100 -0.442 0.000 0.763 178 G HN 0.446 nan 8.290 nan 0.000 0.561 179 V N 1.196 121.051 119.914 -0.099 0.000 2.283 179 V HA -0.100 4.022 4.120 0.003 0.000 0.243 179 V C 2.793 178.888 176.094 0.001 0.000 1.039 179 V CA 1.501 63.778 62.300 -0.037 0.000 1.016 179 V CB -0.477 31.330 31.823 -0.025 0.000 0.650 179 V HN 0.405 nan 8.190 nan 0.000 0.449 180 I N 0.341 120.925 120.570 0.024 0.000 2.087 180 I HA -0.375 3.796 4.170 0.003 0.000 0.240 180 I C 2.569 178.721 176.117 0.059 0.000 1.054 180 I CA 2.299 63.628 61.300 0.049 0.000 1.311 180 I CB -0.634 37.411 38.000 0.075 0.000 1.024 180 I HN 0.285 nan 8.210 nan 0.000 0.402 181 K N 1.138 121.585 120.400 0.079 0.000 2.015 181 K HA -0.244 4.077 4.320 0.003 0.000 0.220 181 K C 2.037 178.669 176.600 0.052 0.000 1.055 181 K CA 2.760 59.099 56.287 0.086 0.000 0.951 181 K CB -0.827 31.744 32.500 0.118 0.000 0.725 181 K HN 0.237 nan 8.250 nan 0.000 0.449 182 T N 1.140 115.709 114.554 0.025 0.000 2.653 182 T HA -0.177 4.175 4.350 0.003 0.000 0.268 182 T C 1.702 176.418 174.700 0.027 0.000 1.035 182 T CA 1.873 63.983 62.100 0.018 0.000 1.154 182 T CB -0.284 68.583 68.868 -0.001 0.000 0.862 182 T HN 0.191 nan 8.240 nan 0.000 0.441 183 L N 0.516 121.756 121.223 0.028 0.000 2.275 183 L HA 0.017 4.359 4.340 0.003 0.000 0.215 183 L C 2.249 179.148 176.870 0.048 0.000 1.119 183 L CA 0.799 55.659 54.840 0.033 0.000 0.790 183 L CB -0.531 41.544 42.059 0.027 0.000 0.919 183 L HN 0.417 nan 8.230 nan 0.000 0.443 184 I N -2.954 117.650 120.570 0.056 0.000 2.494 184 I HA -0.089 4.082 4.170 0.003 0.000 0.250 184 I C 1.722 177.878 176.117 0.065 0.000 1.112 184 I CA 0.560 61.901 61.300 0.069 0.000 1.438 184 I CB -0.641 37.406 38.000 0.078 0.000 1.111 184 I HN 0.029 nan 8.210 nan 0.000 0.431 185 D N 1.811 122.243 120.400 0.054 0.000 2.190 185 D HA -0.168 4.474 4.640 0.003 0.000 0.200 185 D C 1.347 177.673 176.300 0.044 0.000 0.992 185 D CA 1.237 55.265 54.000 0.046 0.000 0.854 185 D CB -0.509 40.314 40.800 0.039 0.000 0.936 185 D HN 0.483 nan 8.370 nan 0.000 0.462 186 N N 1.017 119.743 118.700 0.044 0.000 2.322 186 N HA -0.054 4.687 4.740 0.003 0.000 0.216 186 N C -0.184 175.363 175.510 0.060 0.000 1.144 186 N CA -0.064 53.013 53.050 0.045 0.000 0.830 186 N CB 0.112 38.620 38.487 0.036 0.000 1.034 186 N HN 0.046 nan 8.380 nan 0.000 0.484 187 N N 1.136 119.880 118.700 0.073 0.000 2.696 187 N HA -0.168 4.573 4.740 0.003 0.000 0.256 187 N C -1.229 174.353 175.510 0.121 0.000 1.031 187 N CA 0.309 53.421 53.050 0.104 0.000 0.730 187 N CB -1.063 37.486 38.487 0.104 0.000 0.894 187 N HN -0.040 nan 8.380 nan 0.000 0.544 188 V N 2.061 122.032 119.914 0.094 0.000 2.483 188 V HA 0.378 4.500 4.120 0.003 0.000 0.295 188 V C 0.593 176.733 176.094 0.078 0.000 1.035 188 V CA -1.040 61.304 62.300 0.073 0.000 0.896 188 V CB 1.905 33.750 31.823 0.036 0.000 0.986 188 V HN 0.257 nan 8.190 nan 0.000 0.447 189 L N 6.967 128.222 121.223 0.053 0.000 2.283 189 L HA 0.509 4.851 4.340 0.003 0.000 0.287 189 L C -0.291 176.577 176.870 -0.003 0.000 1.073 189 L CA 0.342 55.212 54.840 0.049 0.000 0.822 189 L CB 1.024 43.082 42.059 -0.002 0.000 1.186 189 L HN 0.551 nan 8.230 nan 0.000 0.436 190 V N 7.227 127.154 119.914 0.021 0.000 2.459 190 V HA 0.525 4.646 4.120 0.003 0.000 0.295 190 V C -0.189 175.908 176.094 0.005 0.000 1.029 190 V CA -0.795 61.509 62.300 0.008 0.000 0.874 190 V CB 1.887 33.725 31.823 0.024 0.000 0.985 190 V HN 0.564 nan 8.190 nan 0.000 0.438 191 I N 7.194 127.759 120.570 -0.007 0.000 2.353 191 I HA 0.642 4.813 4.170 0.003 0.000 0.293 191 I C 0.405 176.525 176.117 0.005 0.000 0.992 191 I CA -0.100 61.197 61.300 -0.006 0.000 1.268 191 I CB 0.621 38.611 38.000 -0.017 0.000 1.387 191 I HN 1.074 nan 8.210 nan 0.000 0.478 192 C N 1.634 120.939 119.300 0.009 0.000 3.276 192 C HA 0.561 5.022 4.460 0.003 0.000 0.370 192 C C 0.744 175.744 174.990 0.015 0.000 1.624 192 C CA -0.403 58.625 59.018 0.017 0.000 1.179 192 C CB 1.147 28.902 27.740 0.026 0.000 1.909 192 C HN 0.903 nan 8.230 nan 0.000 0.434 193 T N 1.403 115.971 114.554 0.023 0.000 3.897 193 T HA -0.187 4.165 4.350 0.003 0.000 0.353 193 T C 0.006 174.714 174.700 0.014 0.000 0.758 193 T CA 1.312 63.425 62.100 0.022 0.000 1.883 193 T CB -2.258 66.621 68.868 0.017 0.000 1.849 193 T HN 0.840 nan 8.240 nan 0.000 0.791 194 N N 0.834 119.543 118.700 0.016 0.000 2.508 194 N HA 0.334 5.075 4.740 0.003 0.000 0.264 194 N C 1.359 176.879 175.510 0.017 0.000 1.216 194 N CA 0.905 53.961 53.050 0.010 0.000 0.943 194 N CB 0.885 39.378 38.487 0.011 0.000 1.113 194 N HN 0.633 nan 8.380 nan 0.000 0.447 195 G N 1.021 109.828 108.800 0.011 0.000 2.269 195 G HA2 -0.295 3.667 3.960 0.003 0.000 0.277 195 G HA3 -0.295 3.667 3.960 0.003 0.000 0.277 195 G C 0.895 175.803 174.900 0.013 0.000 1.008 195 G CA 1.062 46.170 45.100 0.014 0.000 0.774 195 G HN 1.212 nan 8.290 nan 0.000 0.511 196 G N -1.739 107.066 108.800 0.008 0.000 2.225 196 G HA2 0.399 4.360 3.960 0.003 0.000 0.267 196 G HA3 0.399 4.360 3.960 0.003 0.000 0.267 196 G C 1.732 176.645 174.900 0.021 0.000 1.024 196 G CA 0.793 45.898 45.100 0.008 0.000 0.784 196 G HN 2.939 nan 8.290 nan 0.000 0.507 197 G N -1.072 107.746 108.800 0.031 0.000 2.777 197 G HA2 0.147 4.108 3.960 0.003 0.000 0.686 197 G HA3 0.147 4.108 3.960 0.003 0.000 0.686 197 G C -0.057 174.877 174.900 0.056 0.000 1.177 197 G CA -0.443 44.683 45.100 0.044 0.000 0.775 197 G HN 1.266 nan 8.290 nan 0.000 0.613 198 I N 2.575 123.187 120.570 0.070 0.000 2.769 198 I HA 0.101 4.272 4.170 0.003 0.000 0.285 198 I C -1.639 174.539 176.117 0.102 0.000 1.173 198 I CA -1.383 59.975 61.300 0.097 0.000 1.389 198 I CB -0.269 37.795 38.000 0.106 0.000 1.404 198 I HN 0.167 nan 8.210 nan 0.000 0.544 199 P HA 0.082 nan 4.420 nan 0.000 0.260 199 P C -0.419 176.938 177.300 0.095 0.000 1.185 199 P CA 0.239 63.402 63.100 0.105 0.000 0.763 199 P CB 0.468 32.243 31.700 0.126 0.000 0.776 200 C N 3.473 122.818 119.300 0.075 0.000 3.307 200 C HA 0.760 5.222 4.460 0.003 0.000 0.350 200 C C -0.143 174.872 174.990 0.040 0.000 1.549 200 C CA -0.546 58.495 59.018 0.037 0.000 1.396 200 C CB 2.365 30.131 27.740 0.044 0.000 1.970 200 C HN 0.559 nan 8.230 nan 0.000 0.441 201 K N 0.486 120.892 120.400 0.010 0.000 2.464 201 K HA 0.651 4.973 4.320 0.003 0.000 0.253 201 K C -0.203 176.401 176.600 0.007 0.000 0.933 201 K CA -0.499 55.795 56.287 0.013 0.000 0.801 201 K CB 2.218 34.709 32.500 -0.014 0.000 1.271 201 K HN 0.648 nan 8.250 nan 0.000 0.430 202 R N 1.533 122.043 120.500 0.016 0.000 2.104 202 R HA -0.009 4.332 4.340 0.003 0.000 0.208 202 R C -0.710 175.592 176.300 0.003 0.000 1.168 202 R CA 1.775 57.883 56.100 0.014 0.000 0.950 202 R CB -0.251 30.062 30.300 0.021 0.000 0.778 202 R HN 0.934 nan 8.270 nan 0.000 0.482 203 E N 0.533 120.735 120.200 0.004 0.000 5.927 203 E HA -0.288 4.064 4.350 0.003 0.000 0.230 203 E C -0.865 175.733 176.600 -0.002 0.000 1.566 203 E CA 0.802 57.200 56.400 -0.002 0.000 1.286 203 E CB -1.566 28.126 29.700 -0.012 0.000 0.975 203 E HN 0.759 nan 8.360 nan 0.000 0.314 204 N N 1.968 120.669 118.700 0.001 0.000 2.816 204 N HA -0.232 4.509 4.740 0.003 0.000 0.247 204 N C -0.493 175.019 175.510 0.003 0.000 1.100 204 N CA 1.669 54.719 53.050 0.001 0.000 0.687 204 N CB -0.706 37.779 38.487 -0.002 0.000 1.003 204 N HN 0.674 nan 8.380 nan 0.000 0.554 205 K N -2.597 117.807 120.400 0.006 0.000 3.088 205 K HA -0.213 4.109 4.320 0.003 0.000 0.273 205 K C -0.636 175.969 176.600 0.008 0.000 1.111 205 K CA 1.210 57.502 56.287 0.008 0.000 0.803 205 K CB -1.787 30.718 32.500 0.007 0.000 1.226 205 K HN 0.491 nan 8.250 nan 0.000 0.485 206 V N 0.750 120.668 119.914 0.006 0.000 2.577 206 V HA 0.399 4.520 4.120 0.003 0.000 0.294 206 V C -0.221 175.877 176.094 0.006 0.000 1.052 206 V CA -0.924 61.380 62.300 0.007 0.000 0.891 206 V CB 1.164 32.989 31.823 0.004 0.000 1.017 206 V HN 0.234 nan 8.190 nan 0.000 0.436 207 I N 6.518 127.096 120.570 0.013 0.000 2.634 207 I HA 0.592 4.763 4.170 0.003 0.000 0.284 207 I C 0.617 176.742 176.117 0.013 0.000 1.124 207 I CA 0.704 62.013 61.300 0.016 0.000 1.417 207 I CB 1.257 39.273 38.000 0.027 0.000 1.396 207 I HN 0.891 nan 8.210 nan 0.000 0.571 208 S N 3.135 118.834 115.700 -0.000 0.000 2.596 208 S HA 0.741 5.212 4.470 0.003 0.000 0.270 208 S C -0.594 173.967 174.600 -0.066 0.000 1.155 208 S CA -0.856 57.335 58.200 -0.015 0.000 0.827 208 S CB 1.530 64.709 63.200 -0.035 0.000 1.130 208 S HN 0.866 nan 8.310 nan 0.000 0.467 209 G N 0.620 109.317 108.800 -0.172 0.000 2.343 209 G HA2 0.598 4.559 3.960 0.003 0.000 0.319 209 G HA3 0.598 4.559 3.960 0.003 0.000 0.319 209 G C -0.202 174.265 174.900 -0.723 0.000 1.126 209 G CA -0.561 44.279 45.100 -0.433 0.000 0.889 209 G HN 1.574 nan 8.290 nan 0.000 0.457 210 V N 0.155 119.870 119.914 -0.331 0.000 2.539 210 V HA 0.474 4.596 4.120 0.003 0.000 0.292 210 V C -0.516 175.580 176.094 0.005 0.000 1.045 210 V CA -1.303 60.879 62.300 -0.197 0.000 0.945 210 V CB 1.913 33.681 31.823 -0.092 0.000 0.993 210 V HN 0.559 nan 8.190 nan 0.000 0.464 211 D N 4.273 124.713 120.400 0.067 0.000 2.374 211 D HA 0.636 5.277 4.640 0.003 0.000 0.240 211 D C 0.208 176.695 176.300 0.311 0.000 1.229 211 D CA 0.669 54.783 54.000 0.189 0.000 0.895 211 D CB 1.337 42.225 40.800 0.147 0.000 1.046 211 D HN 1.102 nan 8.370 nan 0.000 0.498 212 A N 1.619 124.573 122.820 0.222 0.000 2.581 212 A HA 0.652 4.974 4.320 0.003 0.000 0.290 212 A C -1.475 176.144 177.584 0.057 0.000 1.119 212 A CA -0.651 51.454 52.037 0.113 0.000 0.670 212 A CB 1.655 20.683 19.000 0.048 0.000 1.280 212 A HN 0.208 nan 8.150 nan 0.000 0.425 213 V N 1.206 121.117 119.914 -0.005 0.000 2.532 213 V HA 0.361 4.482 4.120 0.003 0.000 0.294 213 V C -0.663 175.410 176.094 -0.034 0.000 1.036 213 V CA -0.078 62.221 62.300 -0.002 0.000 0.876 213 V CB 1.253 33.077 31.823 0.002 0.000 1.012 213 V HN 0.703 nan 8.190 nan 0.000 0.432 214 I N 3.403 123.960 120.570 -0.021 0.000 2.581 214 I HA 0.237 4.409 4.170 0.003 0.000 0.288 214 I C 0.682 176.782 176.117 -0.028 0.000 1.047 214 I CA -0.089 61.191 61.300 -0.034 0.000 1.374 214 I CB 0.706 38.697 38.000 -0.015 0.000 1.423 214 I HN 0.611 nan 8.210 nan 0.000 0.549 215 D N 6.351 126.729 120.400 -0.036 0.000 2.358 215 D HA -0.060 4.581 4.640 0.003 0.000 0.258 215 D C 1.127 177.411 176.300 -0.027 0.000 1.223 215 D CA -0.006 53.975 54.000 -0.033 0.000 0.886 215 D CB 0.877 41.654 40.800 -0.038 0.000 1.120 215 D HN 0.629 nan 8.370 nan 0.000 0.482 216 K N 4.083 124.468 120.400 -0.024 0.000 2.144 216 K HA -0.238 4.083 4.320 0.003 0.000 0.209 216 K C 0.633 177.214 176.600 -0.032 0.000 1.047 216 K CA 1.693 57.966 56.287 -0.024 0.000 0.927 216 K CB 0.119 32.605 32.500 -0.024 0.000 0.716 216 K HN 0.454 nan 8.250 nan 0.000 0.454 217 D N 0.566 120.945 120.400 -0.035 0.000 2.194 217 D HA -0.062 4.580 4.640 0.003 0.000 0.204 217 D C 2.124 178.402 176.300 -0.038 0.000 0.964 217 D CA 0.801 54.776 54.000 -0.042 0.000 0.846 217 D CB 0.066 40.839 40.800 -0.044 0.000 0.962 217 D HN 0.298 nan 8.370 nan 0.000 0.490 218 L N 0.931 122.136 121.223 -0.030 0.000 2.023 218 L HA -0.062 4.279 4.340 0.003 0.000 0.205 218 L C 2.665 179.523 176.870 -0.021 0.000 1.073 218 L CA 0.941 55.767 54.840 -0.023 0.000 0.745 218 L CB -0.509 41.537 42.059 -0.022 0.000 0.900 218 L HN -0.049 nan 8.230 nan 0.000 0.435 219 A N -0.292 122.516 122.820 -0.020 0.000 1.978 219 A HA -0.189 4.132 4.320 0.003 0.000 0.220 219 A C 2.318 179.887 177.584 -0.025 0.000 1.170 219 A CA 2.315 54.343 52.037 -0.015 0.000 0.636 219 A CB -0.816 18.180 19.000 -0.007 0.000 0.810 219 A HN 0.413 nan 8.150 nan 0.000 0.448 220 T N -0.986 113.544 114.554 -0.040 0.000 2.857 220 T HA -0.077 4.274 4.350 0.003 0.000 0.266 220 T C 2.246 176.889 174.700 -0.095 0.000 1.048 220 T CA 1.364 63.425 62.100 -0.065 0.000 1.139 220 T CB -0.249 68.575 68.868 -0.074 0.000 0.874 220 T HN 0.480 nan 8.240 nan 0.000 0.455 221 S N 1.096 116.753 115.700 -0.073 0.000 2.353 221 S HA -0.103 4.368 4.470 0.003 0.000 0.222 221 S C 2.007 176.601 174.600 -0.010 0.000 1.035 221 S CA 1.226 59.397 58.200 -0.050 0.000 1.025 221 S CB -0.548 62.653 63.200 0.001 0.000 0.902 221 S HN 0.379 nan 8.310 nan 0.000 0.440 222 L N 1.159 122.378 121.223 -0.008 0.000 2.079 222 L HA -0.043 4.299 4.340 0.003 0.000 0.210 222 L C 2.145 179.004 176.870 -0.017 0.000 1.081 222 L CA 1.615 56.453 54.840 -0.003 0.000 0.752 222 L CB -0.531 41.523 42.059 -0.009 0.000 0.896 222 L HN 0.419 nan 8.230 nan 0.000 0.433 223 L N -0.410 120.796 121.223 -0.029 0.000 2.056 223 L HA -0.042 4.299 4.340 0.003 0.000 0.207 223 L C 2.508 179.358 176.870 -0.033 0.000 1.078 223 L CA 1.929 56.753 54.840 -0.027 0.000 0.749 223 L CB -0.991 41.056 42.059 -0.020 0.000 0.901 223 L HN 0.284 nan 8.230 nan 0.000 0.433 224 A N 0.598 123.367 122.820 -0.085 0.000 1.851 224 A HA -0.289 4.032 4.320 0.003 0.000 0.216 224 A C 2.209 179.875 177.584 0.136 0.000 1.195 224 A CA 2.475 54.424 52.037 -0.147 0.000 0.622 224 A CB -0.737 17.866 19.000 -0.662 0.000 0.831 224 A HN 0.625 nan 8.150 nan 0.000 0.444 225 K N -0.694 119.868 120.400 0.269 0.000 2.074 225 K HA -0.163 4.158 4.320 0.003 0.000 0.209 225 K C 1.869 178.506 176.600 0.062 0.000 1.048 225 K CA 1.942 58.372 56.287 0.237 0.000 0.926 225 K CB -1.230 31.365 32.500 0.159 0.000 0.713 225 K HN 0.413 nan 8.250 nan 0.000 0.444 226 T N 2.078 116.615 114.554 -0.028 0.000 2.635 226 T HA -0.122 4.230 4.350 0.003 0.000 0.267 226 T C 1.724 176.360 174.700 -0.108 0.000 1.040 226 T CA 1.236 63.231 62.100 -0.176 0.000 1.156 226 T CB -0.214 68.489 68.868 -0.276 0.000 0.863 226 T HN 0.010 nan 8.240 nan 0.000 0.430 227 L N 1.169 122.392 121.223 0.001 0.000 2.275 227 L HA 0.149 4.491 4.340 0.003 0.000 0.215 227 L C 0.399 177.317 176.870 0.079 0.000 1.119 227 L CA 0.812 55.693 54.840 0.069 0.000 0.790 227 L CB -1.918 40.188 42.059 0.078 0.000 0.919 227 L HN 0.387 nan 8.230 nan 0.000 0.443 228 N N -0.763 117.993 118.700 0.093 0.000 2.708 228 N HA -0.195 4.547 4.740 0.003 0.000 0.255 228 N C 0.230 175.819 175.510 0.132 0.000 1.046 228 N CA 0.809 53.925 53.050 0.110 0.000 0.715 228 N CB -1.083 37.435 38.487 0.052 0.000 0.895 228 N HN 0.260 nan 8.380 nan 0.000 0.545 229 S N -0.434 115.385 115.700 0.199 0.000 2.585 229 S HA 0.097 4.569 4.470 0.003 0.000 0.273 229 S C 1.013 175.748 174.600 0.226 0.000 1.339 229 S CA -0.547 57.757 58.200 0.175 0.000 1.028 229 S CB 0.649 63.909 63.200 0.100 0.000 0.906 229 S HN 0.256 nan 8.310 nan 0.000 0.528 230 D N 1.402 121.850 120.400 0.080 0.000 2.277 230 D HA 0.074 4.716 4.640 0.003 0.000 0.208 230 D C -0.482 175.610 176.300 -0.347 0.000 0.962 230 D CA 1.238 55.150 54.000 -0.147 0.000 0.865 230 D CB 0.166 40.843 40.800 -0.206 0.000 0.939 230 D HN 0.568 nan 8.370 nan 0.000 0.510 231 Y N -0.627 119.795 120.300 0.204 0.000 2.544 231 Y HA 0.383 4.935 4.550 0.003 0.000 0.342 231 Y C -0.828 175.012 175.900 -0.101 0.000 1.062 231 Y CA -1.228 56.954 58.100 0.136 0.000 1.023 231 Y CB 2.016 40.504 38.460 0.046 0.000 1.308 231 Y HN -0.297 nan 8.280 nan 0.000 0.457 232 L N 4.879 126.094 121.223 -0.014 0.000 2.319 232 L HA 0.645 4.986 4.340 0.003 0.000 0.281 232 L C -1.072 175.744 176.870 -0.091 0.000 1.005 232 L CA -0.603 54.047 54.840 -0.316 0.000 0.828 232 L CB 1.198 42.846 42.059 -0.686 0.000 1.227 232 L HN 0.756 nan 8.230 nan 0.000 0.415 233 M N 6.686 126.223 119.600 -0.105 0.000 2.053 233 M HA 0.530 5.012 4.480 0.003 0.000 0.297 233 M C -1.687 174.558 176.300 -0.093 0.000 0.921 233 M CA -0.353 54.891 55.300 -0.093 0.000 0.918 233 M CB 1.016 33.542 32.600 -0.124 0.000 1.499 233 M HN 0.566 nan 8.290 nan 0.000 0.422 234 I N 6.142 126.663 120.570 -0.081 0.000 2.281 234 I HA 0.233 4.405 4.170 0.003 0.000 0.293 234 I C -0.263 175.815 176.117 -0.065 0.000 1.085 234 I CA -0.445 60.812 61.300 -0.073 0.000 1.257 234 I CB 0.651 38.610 38.000 -0.069 0.000 1.430 234 I HN 0.688 nan 8.210 nan 0.000 0.489 235 L N 6.296 127.481 121.223 -0.062 0.000 2.461 235 L HA 0.173 4.515 4.340 0.003 0.000 0.272 235 L C 1.076 177.918 176.870 -0.046 0.000 1.197 235 L CA 0.317 55.124 54.840 -0.055 0.000 0.836 235 L CB 0.693 42.720 42.059 -0.053 0.000 1.105 235 L HN 0.702 nan 8.230 nan 0.000 0.477 236 T N -2.040 112.490 114.554 -0.041 0.000 2.541 236 T HA 0.362 4.714 4.350 0.003 0.000 0.222 236 T C 0.068 174.752 174.700 -0.028 0.000 0.819 236 T CA 0.149 62.230 62.100 -0.032 0.000 1.203 236 T CB 1.057 69.908 68.868 -0.028 0.000 1.640 236 T HN 0.633 nan 8.240 nan 0.000 0.507 237 D N -0.881 119.506 120.400 -0.022 0.000 2.399 237 D HA 0.273 4.914 4.640 0.003 0.000 0.269 237 D C -0.128 176.163 176.300 -0.016 0.000 1.105 237 D CA -0.166 53.822 54.000 -0.020 0.000 0.844 237 D CB 0.256 41.045 40.800 -0.019 0.000 1.372 237 D HN 0.367 nan 8.370 nan 0.000 0.517 238 V N 2.987 122.894 119.914 -0.012 0.000 2.311 238 V HA 0.314 4.435 4.120 0.003 0.000 0.275 238 V C 0.066 176.156 176.094 -0.007 0.000 1.022 238 V CA -1.078 61.219 62.300 -0.005 0.000 0.830 238 V CB 0.989 32.814 31.823 0.005 0.000 1.012 238 V HN 0.302 nan 8.190 nan 0.000 0.452 239 L N 4.741 125.960 121.223 -0.008 0.000 2.360 239 L HA 0.538 4.880 4.340 0.003 0.000 0.276 239 L C 0.256 177.126 176.870 0.001 0.000 1.121 239 L CA 0.300 55.133 54.840 -0.011 0.000 0.845 239 L CB -0.408 41.642 42.059 -0.015 0.000 1.143 239 L HN 0.895 nan 8.230 nan 0.000 0.452 240 N N 1.410 120.108 118.700 -0.003 0.000 6.681 240 N HA -0.047 4.695 4.740 0.003 0.000 0.407 240 N C -0.785 174.752 175.510 0.045 0.000 0.934 240 N CA 0.285 53.343 53.050 0.013 0.000 1.206 240 N CB -0.771 37.732 38.487 0.026 0.000 0.835 240 N HN 1.087 nan 8.380 nan 0.000 0.310 241 A N -1.267 121.618 122.820 0.108 0.000 2.539 241 A HA 0.782 5.104 4.320 0.003 0.000 0.296 241 A C -0.306 177.389 177.584 0.185 0.000 1.073 241 A CA -0.509 51.649 52.037 0.201 0.000 0.700 241 A CB 1.607 20.850 19.000 0.404 0.000 1.296 241 A HN 0.723 nan 8.150 nan 0.000 0.405 242 C N -0.237 119.136 119.300 0.122 0.000 2.332 242 C HA 0.894 5.356 4.460 0.003 0.000 0.070 242 C C 0.268 175.249 174.990 -0.015 0.000 2.415 242 C CA 0.624 59.668 59.018 0.044 0.000 1.820 242 C CB -0.505 27.256 27.740 0.034 0.000 2.740 242 C HN 0.965 nan 8.230 nan 0.000 0.314 247 K N 1.214 121.612 120.400 -0.004 0.000 2.556 247 K HA 0.410 4.731 4.320 0.003 0.000 0.274 247 K C -2.023 174.572 176.600 -0.008 0.000 0.966 247 K CA -1.672 54.612 56.287 -0.005 0.000 0.865 247 K CB 1.787 34.282 32.500 -0.008 0.000 1.444 247 K HN 0.071 nan 8.250 nan 0.000 0.433 248 P HA -0.200 nan 4.420 nan 0.000 0.217 248 P C 0.170 177.463 177.300 -0.012 0.000 1.162 248 P CA 1.568 64.663 63.100 -0.008 0.000 0.901 248 P CB 0.072 31.769 31.700 -0.006 0.000 0.793 249 D N -0.390 120.000 120.400 -0.017 0.000 2.856 249 D HA 0.006 4.648 4.640 0.003 0.000 0.242 249 D C 0.316 176.596 176.300 -0.035 0.000 1.226 249 D CA -0.080 53.906 54.000 -0.024 0.000 0.855 249 D CB -0.865 39.921 40.800 -0.024 0.000 1.065 249 D HN 0.333 nan 8.370 nan 0.000 0.462 250 E N 1.104 121.286 120.200 -0.029 0.000 2.408 250 E HA 0.221 4.573 4.350 0.003 0.000 0.259 250 E C -0.368 176.212 176.600 -0.035 0.000 1.110 250 E CA -0.431 55.948 56.400 -0.035 0.000 0.929 250 E CB 0.803 30.490 29.700 -0.020 0.000 0.971 250 E HN 0.074 nan 8.360 nan 0.000 0.438 251 R N 1.910 122.387 120.500 -0.039 0.000 2.572 251 R HA 0.134 4.475 4.340 0.003 0.000 0.273 251 R C -1.389 174.902 176.300 -0.015 0.000 1.168 251 R CA -0.772 55.311 56.100 -0.029 0.000 1.021 251 R CB 0.732 31.006 30.300 -0.043 0.000 1.249 251 R HN 0.527 nan 8.270 nan 0.000 0.423 252 K N 4.824 125.229 120.400 0.008 0.000 2.281 252 K HA 0.402 4.724 4.320 0.003 0.000 0.242 252 K C -0.946 175.678 176.600 0.041 0.000 0.971 252 K CA -0.672 55.637 56.287 0.037 0.000 0.834 252 K CB 1.681 34.206 32.500 0.041 0.000 1.181 252 K HN 0.348 nan 8.250 nan 0.000 0.435 253 L N 2.144 123.407 121.223 0.066 0.000 2.380 253 L HA 0.218 4.560 4.340 0.003 0.000 0.273 253 L C 0.730 177.618 176.870 0.031 0.000 1.138 253 L CA -0.098 54.776 54.840 0.056 0.000 0.832 253 L CB 0.537 42.644 42.059 0.080 0.000 1.124 253 L HN 0.631 nan 8.230 nan 0.000 0.454 254 E N 1.241 121.456 120.200 0.024 0.000 2.538 254 E HA 0.168 4.519 4.350 0.003 0.000 0.232 254 E C -0.730 175.882 176.600 0.019 0.000 0.830 254 E CA -1.020 55.389 56.400 0.016 0.000 0.916 254 E CB 0.240 29.947 29.700 0.010 0.000 1.567 254 E HN 0.546 nan 8.360 nan 0.000 0.389 255 E N 1.370 121.580 120.200 0.017 0.000 3.379 255 E HA -0.034 4.317 4.350 0.003 0.000 0.257 255 E C -0.725 175.889 176.600 0.024 0.000 0.882 255 E CA 0.374 56.787 56.400 0.022 0.000 0.962 255 E CB -0.621 29.092 29.700 0.021 0.000 0.900 255 E HN 0.324 nan 8.360 nan 0.000 0.560 256 I N 0.823 121.410 120.570 0.028 0.000 2.994 256 I HA 0.462 4.634 4.170 0.003 0.000 0.306 256 I C -0.935 175.199 176.117 0.029 0.000 1.195 256 I CA -1.233 60.085 61.300 0.030 0.000 1.001 256 I CB 1.829 39.853 38.000 0.039 0.000 1.244 256 I HN 0.242 nan 8.210 nan 0.000 0.437 257 K N 1.752 122.168 120.400 0.026 0.000 2.118 257 K HA 0.370 4.692 4.320 0.003 0.000 0.264 257 K C 0.587 177.201 176.600 0.024 0.000 1.000 257 K CA -0.754 55.546 56.287 0.021 0.000 0.929 257 K CB 1.157 33.667 32.500 0.016 0.000 1.021 257 K HN 0.609 nan 8.250 nan 0.000 0.463 258 L N 2.004 123.237 121.223 0.017 0.000 2.261 258 L HA -0.187 4.154 4.340 0.003 0.000 0.216 258 L C 1.533 178.414 176.870 0.019 0.000 1.114 258 L CA 1.671 56.521 54.840 0.016 0.000 0.777 258 L CB -0.684 41.376 42.059 0.002 0.000 0.910 258 L HN 0.700 nan 8.230 nan 0.000 0.440 259 S N -0.371 115.338 115.700 0.016 0.000 2.392 259 S HA -0.240 4.231 4.470 0.003 0.000 0.225 259 S C 1.811 176.429 174.600 0.030 0.000 1.041 259 S CA 1.685 59.896 58.200 0.019 0.000 1.100 259 S CB -0.343 62.865 63.200 0.015 0.000 1.029 259 S HN 0.524 nan 8.310 nan 0.000 0.424 260 E N 0.649 120.869 120.200 0.033 0.000 2.130 260 E HA -0.150 4.202 4.350 0.003 0.000 0.196 260 E C 1.881 178.522 176.600 0.068 0.000 0.998 260 E CA 1.155 57.581 56.400 0.043 0.000 0.806 260 E CB -0.200 29.524 29.700 0.039 0.000 0.738 260 E HN 0.612 nan 8.360 nan 0.000 0.459 261 I N -2.135 118.485 120.570 0.082 0.000 4.057 261 I HA 0.051 4.222 4.170 0.003 0.000 0.334 261 I C 1.894 178.084 176.117 0.122 0.000 1.308 261 I CA 0.298 61.679 61.300 0.135 0.000 1.125 261 I CB -1.038 37.052 38.000 0.150 0.000 1.034 261 I HN -0.013 nan 8.210 nan 0.000 0.401 262 L N 1.551 122.819 121.223 0.076 0.000 2.017 262 L HA -0.135 4.206 4.340 0.003 0.000 0.208 262 L C 2.845 179.759 176.870 0.074 0.000 1.073 262 L CA 1.935 56.813 54.840 0.064 0.000 0.745 262 L CB -0.235 41.847 42.059 0.039 0.000 0.894 262 L HN 0.364 nan 8.230 nan 0.000 0.432 263 A N -0.308 122.552 122.820 0.066 0.000 1.865 263 A HA -0.268 4.054 4.320 0.003 0.000 0.217 263 A C 2.072 179.706 177.584 0.084 0.000 1.191 263 A CA 1.900 53.974 52.037 0.062 0.000 0.623 263 A CB -0.898 18.129 19.000 0.045 0.000 0.826 263 A HN 0.403 nan 8.150 nan 0.000 0.444 264 L N 0.241 121.528 121.223 0.106 0.000 2.141 264 L HA -0.086 4.256 4.340 0.003 0.000 0.209 264 L C 2.178 179.140 176.870 0.154 0.000 1.094 264 L CA 2.468 57.375 54.840 0.111 0.000 0.763 264 L CB -0.800 41.310 42.059 0.084 0.000 0.908 264 L HN 0.611 nan 8.230 nan 0.000 0.437 265 E N 0.410 120.778 120.200 0.279 0.000 2.204 265 E HA -0.276 4.075 4.350 0.003 0.000 0.195 265 E C 1.943 178.644 176.600 0.168 0.000 0.990 265 E CA 1.365 57.989 56.400 0.372 0.000 0.821 265 E CB -0.034 29.876 29.700 0.350 0.000 0.750 265 E HN 0.717 nan 8.360 nan 0.000 0.477 266 K N 0.042 120.507 120.400 0.107 0.000 2.366 266 K HA -0.089 4.233 4.320 0.003 0.000 0.198 266 K C 0.734 177.342 176.600 0.013 0.000 1.044 266 K CA 1.144 57.462 56.287 0.052 0.000 0.973 266 K CB 0.089 32.615 32.500 0.043 0.000 0.767 266 K HN -0.114 nan 8.250 nan 0.000 0.475 267 D N 0.851 121.265 120.400 0.023 0.000 2.352 267 D HA 0.059 4.701 4.640 0.003 0.000 0.232 267 D C 0.906 177.013 176.300 -0.321 0.000 1.055 267 D CA 1.071 55.038 54.000 -0.056 0.000 0.891 267 D CB 0.286 41.179 40.800 0.156 0.000 0.897 267 D HN 0.570 nan 8.370 nan 0.000 0.529 268 G N 0.120 108.802 108.800 -0.196 0.000 2.179 268 G HA2 -0.367 3.594 3.960 0.003 0.000 0.260 268 G HA3 -0.367 3.594 3.960 0.003 0.000 0.260 268 G C 0.766 175.522 174.900 -0.240 0.000 0.977 268 G CA 0.256 45.232 45.100 -0.208 0.000 0.641 268 G HN 0.508 nan 8.290 nan 0.000 0.533 269 H N -1.019 117.928 119.070 -0.205 0.000 2.562 269 H HA 0.439 4.996 4.556 0.002 0.000 0.274 269 H C 0.589 175.611 175.328 -0.510 0.000 1.038 269 H CA 0.829 56.642 56.048 -0.392 0.000 1.161 269 H CB -0.041 29.386 29.762 -0.558 0.000 1.318 269 H HN 0.405 nan 8.280 nan 0.000 0.617 274 S N 0.438 116.160 115.700 0.038 0.000 2.456 274 S HA 0.293 4.765 4.470 0.003 0.000 0.224 274 S C 1.984 176.593 174.600 0.015 0.000 1.035 274 S CA 0.416 58.629 58.200 0.021 0.000 0.940 274 S CB 0.024 63.237 63.200 0.022 0.000 0.799 274 S HN 0.128 nan 8.310 nan 0.000 0.508 275 M N 2.129 121.752 119.600 0.039 0.000 2.618 275 M HA 0.175 4.656 4.480 0.003 0.000 0.240 275 M C 1.841 178.098 176.300 -0.072 0.000 1.123 275 M CA 0.369 55.664 55.300 -0.007 0.000 1.060 275 M CB -0.961 31.668 32.600 0.049 0.000 1.535 275 M HN 0.561 nan 8.290 nan 0.000 0.507 276 G N 1.930 110.732 108.800 0.005 0.000 2.456 276 G HA2 -0.098 3.863 3.960 0.003 0.000 0.213 276 G HA3 -0.098 3.863 3.960 0.003 0.000 0.213 276 G C -0.897 173.982 174.900 -0.034 0.000 1.215 276 G CA 0.220 45.331 45.100 0.018 0.000 0.805 276 G HN 0.333 nan 8.290 nan 0.000 0.537 277 P HA -0.009 nan 4.420 nan 0.000 0.221 277 P C 1.342 178.610 177.300 -0.054 0.000 1.150 277 P CA 0.910 63.989 63.100 -0.034 0.000 0.800 277 P CB 0.075 31.758 31.700 -0.029 0.000 0.787 278 K N 0.170 120.527 120.400 -0.072 0.000 1.971 278 K HA -0.107 4.214 4.320 0.003 0.000 0.221 278 K C 2.189 178.718 176.600 -0.119 0.000 1.050 278 K CA 1.461 57.694 56.287 -0.091 0.000 0.967 278 K CB -1.397 31.042 32.500 -0.102 0.000 0.733 278 K HN -0.033 nan 8.250 nan 0.000 0.445 279 V N 1.733 121.524 119.914 -0.204 0.000 2.317 279 V HA -0.292 3.829 4.120 0.003 0.000 0.251 279 V C 2.572 178.591 176.094 -0.125 0.000 1.065 279 V CA 2.125 64.272 62.300 -0.256 0.000 1.049 279 V CB -0.537 30.947 31.823 -0.564 0.000 0.651 279 V HN 0.332 nan 8.190 nan 0.000 0.450 280 R N 0.588 121.039 120.500 -0.082 0.000 2.096 280 R HA -0.109 4.233 4.340 0.003 0.000 0.235 280 R C 2.098 178.390 176.300 -0.013 0.000 1.127 280 R CA 2.020 58.102 56.100 -0.030 0.000 0.968 280 R CB -0.867 29.423 30.300 -0.017 0.000 0.861 280 R HN 0.486 nan 8.270 nan 0.000 0.440 281 A N 0.082 122.889 122.820 -0.021 0.000 1.854 281 A HA 0.084 4.405 4.320 0.003 0.000 0.214 281 A C 2.384 179.989 177.584 0.036 0.000 1.192 281 A CA 1.498 53.535 52.037 0.000 0.000 0.611 281 A CB -1.155 17.831 19.000 -0.023 0.000 0.832 281 A HN 0.448 nan 8.150 nan 0.000 0.442 282 A N -0.047 122.782 122.820 0.015 0.000 1.917 282 A HA -0.167 4.154 4.320 0.003 0.000 0.219 282 A C 2.134 179.769 177.584 0.085 0.000 1.182 282 A CA 1.690 53.764 52.037 0.062 0.000 0.633 282 A CB -0.689 18.318 19.000 0.011 0.000 0.819 282 A HN 0.502 nan 8.150 nan 0.000 0.448 283 I N -0.862 119.727 120.570 0.032 0.000 2.208 283 I HA -0.284 3.888 4.170 0.003 0.000 0.245 283 I C 2.583 178.724 176.117 0.040 0.000 1.097 283 I CA 1.816 63.133 61.300 0.028 0.000 1.363 283 I CB -0.245 37.763 38.000 0.013 0.000 1.051 283 I HN 0.458 nan 8.210 nan 0.000 0.413 284 E N -0.043 120.190 120.200 0.054 0.000 2.072 284 E HA -0.242 4.109 4.350 0.003 0.000 0.191 284 E C 1.987 178.640 176.600 0.088 0.000 0.985 284 E CA 1.270 57.703 56.400 0.056 0.000 0.801 284 E CB -0.100 29.632 29.700 0.052 0.000 0.750 284 E HN 0.395 nan 8.360 nan 0.000 0.452 285 F N 1.095 121.034 119.950 -0.019 0.000 2.084 285 F HA -0.177 4.351 4.527 0.002 0.000 0.296 285 F C 2.348 178.139 175.800 -0.014 0.000 1.111 285 F CA 1.570 59.560 58.000 -0.017 0.000 1.224 285 F CB -0.645 38.348 39.000 -0.011 0.000 0.991 285 F HN -0.127 nan 8.300 nan 0.000 0.471 286 T N -0.167 114.364 114.554 -0.037 0.000 2.881 286 T HA -0.225 4.127 4.350 0.003 0.000 0.270 286 T C 1.847 176.453 174.700 -0.156 0.000 1.068 286 T CA 1.515 63.526 62.100 -0.148 0.000 1.131 286 T CB -0.278 68.600 68.868 0.015 0.000 0.871 286 T HN 0.422 nan 8.240 nan 0.000 0.479 287 Q N 0.125 119.868 119.800 -0.094 0.000 2.119 287 Q HA 0.066 4.408 4.340 0.003 0.000 0.201 287 Q C 1.955 177.893 176.000 -0.102 0.000 0.972 287 Q CA 1.302 57.061 55.803 -0.073 0.000 0.847 287 Q CB -0.063 28.655 28.738 -0.033 0.000 0.903 287 Q HN 0.498 nan 8.270 nan 0.000 0.433 288 A N -0.930 121.805 122.820 -0.143 0.000 2.390 288 A HA 0.125 4.447 4.320 0.003 0.000 0.232 288 A C 1.179 178.645 177.584 -0.196 0.000 1.233 288 A CA 0.627 52.585 52.037 -0.132 0.000 0.907 288 A CB 0.411 19.362 19.000 -0.082 0.000 0.967 288 A HN 0.432 nan 8.150 nan 0.000 0.512 289 T N -6.339 108.021 114.554 -0.323 0.000 3.130 289 T HA 0.418 4.770 4.350 0.003 0.000 0.288 289 T C 1.482 176.001 174.700 -0.303 0.000 0.936 289 T CA 0.890 62.773 62.100 -0.362 0.000 0.897 289 T CB 0.310 68.787 68.868 -0.651 0.000 1.178 289 T HN 1.482 nan 8.240 nan 0.000 0.543 290 G N 2.392 111.038 108.800 -0.256 0.000 2.353 290 G HA2 -0.315 3.646 3.960 0.003 0.000 0.258 290 G HA3 -0.315 3.646 3.960 0.003 0.000 0.258 290 G C 0.238 175.033 174.900 -0.174 0.000 1.013 290 G CA 0.363 45.361 45.100 -0.170 0.000 0.622 290 G HN 0.599 nan 8.290 nan 0.000 0.535 291 K N 0.857 121.092 120.400 -0.276 0.000 2.469 291 K HA 0.306 4.627 4.320 0.003 0.000 0.274 291 K C 0.874 177.440 176.600 -0.057 0.000 0.983 291 K CA -0.116 56.042 56.287 -0.216 0.000 0.974 291 K CB 0.350 32.648 32.500 -0.337 0.000 0.913 291 K HN 0.646 nan 8.250 nan 0.000 0.493 292 M N 1.140 120.795 119.600 0.091 0.000 2.233 292 M HA 0.072 4.554 4.480 0.003 0.000 0.350 292 M C -0.353 176.151 176.300 0.340 0.000 1.176 292 M CA 0.470 55.893 55.300 0.204 0.000 1.150 292 M CB 0.703 33.476 32.600 0.288 0.000 1.530 292 M HN 0.594 nan 8.290 nan 0.000 0.459 293 S N 5.012 120.864 115.700 0.253 0.000 2.526 293 S HA 0.810 5.281 4.470 0.003 0.000 0.293 293 S C -0.804 173.856 174.600 0.101 0.000 1.092 293 S CA -0.940 57.392 58.200 0.220 0.000 0.980 293 S CB 1.253 64.595 63.200 0.237 0.000 1.048 293 S HN 0.755 nan 8.310 nan 0.000 0.483 294 I N 2.059 122.654 120.570 0.042 0.000 2.466 294 I HA 0.438 4.609 4.170 0.003 0.000 0.289 294 I C -1.434 174.658 176.117 -0.041 0.000 1.026 294 I CA -0.754 60.539 61.300 -0.013 0.000 1.078 294 I CB 1.785 39.753 38.000 -0.053 0.000 1.249 294 I HN 0.560 nan 8.210 nan 0.000 0.429 295 I N 5.730 126.273 120.570 -0.046 0.000 2.362 295 I HA 0.566 4.738 4.170 0.003 0.000 0.289 295 I C -0.157 175.930 176.117 -0.051 0.000 0.994 295 I CA 0.117 61.383 61.300 -0.057 0.000 1.158 295 I CB 1.798 39.756 38.000 -0.070 0.000 1.315 295 I HN 0.522 nan 8.210 nan 0.000 0.451 296 T N 1.977 116.499 114.554 -0.053 0.000 2.883 296 T HA 0.408 4.759 4.350 0.003 0.000 0.301 296 T C -0.281 174.393 174.700 -0.044 0.000 1.158 296 T CA -1.016 61.055 62.100 -0.048 0.000 1.007 296 T CB 1.560 70.393 68.868 -0.059 0.000 1.186 296 T HN 0.589 nan 8.240 nan 0.000 0.499 297 S N 1.064 116.743 115.700 -0.036 0.000 2.558 297 S HA 0.014 4.486 4.470 0.003 0.000 0.291 297 S C 1.485 176.061 174.600 -0.040 0.000 1.306 297 S CA -0.487 57.693 58.200 -0.033 0.000 1.056 297 S CB 0.016 63.200 63.200 -0.027 0.000 0.836 297 S HN 0.807 nan 8.310 nan 0.000 0.504 298 L N 3.818 125.018 121.223 -0.038 0.000 2.043 298 L HA -0.152 4.189 4.340 0.003 0.000 0.212 298 L C 2.475 179.322 176.870 -0.040 0.000 1.075 298 L CA 2.674 57.489 54.840 -0.041 0.000 0.752 298 L CB -1.249 40.788 42.059 -0.036 0.000 0.891 298 L HN 0.962 nan 8.230 nan 0.000 0.432 299 S N -1.234 114.446 115.700 -0.034 0.000 2.365 299 S HA -0.235 4.237 4.470 0.003 0.000 0.225 299 S C 1.755 176.333 174.600 -0.037 0.000 1.039 299 S CA 1.636 59.818 58.200 -0.030 0.000 1.033 299 S CB -1.758 61.427 63.200 -0.025 0.000 0.887 299 S HN 0.733 nan 8.310 nan 0.000 0.447 300 T N -0.733 113.796 114.554 -0.042 0.000 3.278 300 T HA 0.673 5.024 4.350 0.003 0.000 0.251 300 T C 1.436 176.094 174.700 -0.070 0.000 1.039 300 T CA 0.300 62.371 62.100 -0.049 0.000 0.935 300 T CB -0.130 68.713 68.868 -0.042 0.000 1.034 300 T HN 0.432 nan 8.240 nan 0.000 0.575 301 A N 2.160 124.934 122.820 -0.077 0.000 1.848 301 A HA -0.086 4.236 4.320 0.003 0.000 0.217 301 A C 2.490 179.987 177.584 -0.145 0.000 1.220 301 A CA 2.398 54.369 52.037 -0.109 0.000 0.645 301 A CB -1.395 17.545 19.000 -0.099 0.000 0.842 301 A HN 0.634 nan 8.150 nan 0.000 0.451 302 V N 0.143 119.979 119.914 -0.130 0.000 2.370 302 V HA -0.310 3.811 4.120 0.003 0.000 0.252 302 V C 2.074 178.093 176.094 -0.125 0.000 1.068 302 V CA 2.422 64.636 62.300 -0.143 0.000 1.061 302 V CB -1.211 30.560 31.823 -0.087 0.000 0.656 302 V HN 0.477 nan 8.190 nan 0.000 0.455 303 D N 0.815 121.160 120.400 -0.092 0.000 2.097 303 D HA -0.082 4.560 4.640 0.003 0.000 0.195 303 D C 2.291 178.541 176.300 -0.084 0.000 0.989 303 D CA 1.829 55.787 54.000 -0.069 0.000 0.827 303 D CB -0.379 40.391 40.800 -0.050 0.000 0.966 303 D HN 0.486 nan 8.370 nan 0.000 0.456 304 A N 0.705 123.461 122.820 -0.106 0.000 2.019 304 A HA -0.133 4.188 4.320 0.003 0.000 0.219 304 A C 1.965 179.444 177.584 -0.174 0.000 1.164 304 A CA 0.790 52.757 52.037 -0.117 0.000 0.644 304 A CB -0.413 18.518 19.000 -0.116 0.000 0.805 304 A HN 0.152 nan 8.150 nan 0.000 0.449 305 L N 0.099 121.167 121.223 -0.258 0.000 2.275 305 L HA -0.092 4.249 4.340 0.003 0.000 0.215 305 L C 1.202 177.997 176.870 -0.126 0.000 1.119 305 L CA 1.542 56.168 54.840 -0.357 0.000 0.790 305 L CB -1.680 40.038 42.059 -0.568 0.000 0.919 305 L HN 0.528 nan 8.230 nan 0.000 0.443 306 N N -0.642 118.020 118.700 -0.064 0.000 2.336 306 N HA 0.168 4.909 4.740 0.003 0.000 0.189 306 N C 0.916 176.428 175.510 0.003 0.000 1.113 306 N CA 0.493 53.543 53.050 -0.001 0.000 0.858 306 N CB 0.313 38.801 38.487 0.002 0.000 0.970 306 N HN 0.324 nan 8.380 nan 0.000 0.471 307 G N 1.688 110.479 108.800 -0.014 0.000 2.256 307 G HA2 -0.295 3.667 3.960 0.003 0.000 0.272 307 G HA3 -0.295 3.667 3.960 0.003 0.000 0.272 307 G C 0.375 175.272 174.900 -0.004 0.000 1.076 307 G CA 0.090 45.190 45.100 0.001 0.000 0.882 307 G HN 0.370 nan 8.290 nan 0.000 0.497 308 K N -1.118 119.272 120.400 -0.017 0.000 2.447 308 K HA 0.473 4.794 4.320 0.003 0.000 0.205 308 K C 0.732 177.321 176.600 -0.017 0.000 1.059 308 K CA 0.353 56.632 56.287 -0.014 0.000 1.065 308 K CB 0.517 33.008 32.500 -0.015 0.000 0.885 308 K HN 1.120 nan 8.250 nan 0.000 0.545 309 C N -3.745 115.542 119.300 -0.022 0.000 3.132 309 C HA 0.713 5.175 4.460 0.003 0.000 0.336 309 C C 0.013 174.989 174.990 -0.024 0.000 1.387 309 C CA -0.325 58.681 59.018 -0.020 0.000 1.202 309 C CB 0.456 28.183 27.740 -0.022 0.000 1.451 309 C HN 0.564 nan 8.230 nan 0.000 0.433 310 G N 0.187 108.975 108.800 -0.020 0.000 2.758 310 G HA2 0.266 4.227 3.960 0.003 0.000 0.686 310 G HA3 0.266 4.227 3.960 0.003 0.000 0.686 310 G C -0.488 174.403 174.900 -0.013 0.000 1.389 310 G CA -0.130 44.956 45.100 -0.023 0.000 0.845 310 G HN 2.027 nan 8.290 nan 0.000 0.572 311 T N 2.580 117.125 114.554 -0.015 0.000 2.987 311 T HA 0.387 4.739 4.350 0.003 0.000 0.288 311 T C 0.931 175.629 174.700 -0.005 0.000 0.981 311 T CA 0.050 62.146 62.100 -0.007 0.000 1.031 311 T CB -0.217 68.640 68.868 -0.018 0.000 0.976 311 T HN 0.559 nan 8.240 nan 0.000 0.612 312 R N 3.383 123.888 120.500 0.008 0.000 2.196 312 R HA 0.471 4.813 4.340 0.003 0.000 0.340 312 R C 0.160 176.482 176.300 0.037 0.000 1.043 312 R CA -0.575 55.541 56.100 0.027 0.000 0.883 312 R CB 0.789 31.108 30.300 0.032 0.000 1.078 312 R HN 0.625 nan 8.270 nan 0.000 0.462 313 I N 3.451 124.049 120.570 0.047 0.000 2.336 313 I HA 0.454 4.625 4.170 0.003 0.000 0.292 313 I C -0.286 175.862 176.117 0.051 0.000 0.991 313 I CA -0.767 60.559 61.300 0.042 0.000 1.227 313 I CB 0.784 38.802 38.000 0.029 0.000 1.366 313 I HN 0.615 nan 8.210 nan 0.000 0.466 314 I N 3.494 124.086 120.570 0.036 0.000 3.067 314 I HA 0.482 4.654 4.170 0.003 0.000 0.312 314 I C 1.080 177.201 176.117 0.006 0.000 1.073 314 I CA -1.114 60.203 61.300 0.030 0.000 1.016 314 I CB 1.927 39.948 38.000 0.036 0.000 1.227 314 I HN 0.773 nan 8.210 nan 0.000 0.456 315 K N 1.714 122.110 120.400 -0.007 0.000 2.113 315 K HA -0.206 4.115 4.320 0.003 0.000 0.208 315 K C 0.341 176.929 176.600 -0.020 0.000 1.047 315 K CA 1.690 57.960 56.287 -0.029 0.000 0.928 315 K CB -0.356 32.120 32.500 -0.040 0.000 0.716 315 K HN 0.943 nan 8.250 nan 0.000 0.446 316 D N 0.000 120.395 120.400 -0.008 0.000 6.856 316 D HA 0.000 4.642 4.640 0.003 0.000 0.175 316 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 316 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 316 D HN 0.000 nan 8.370 nan 0.000 0.683