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 1fnt_1_N DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADNLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYDNP LADAEEALEP SYIFEYLATV DATA SEQUENCE MYQRRSKMNP LWNAIIVAGV QSNGDQFLRY VNLLGVTYSS PTLATGFGAH DATA SEQUENCE MANPLLRKVV DRESDIPKTT VQVAEEAIVN AMRVLYYRDA RSSRNFSLAI DATA SEQUENCE IDKNTGLTFK KNLQVENMKW DFAKDIKGYG TQKI 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 -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.767 174.700 0.111 0.000 1.109 -8 T CA 0.000 62.169 62.100 0.115 0.000 1.349 -8 T CB 0.000 68.918 68.868 0.083 0.000 0.612 -7 Q N 0.144 120.022 119.800 0.129 0.000 3.074 -7 Q HA 0.541 4.881 4.340 0.000 0.000 0.333 -7 Q C -2.171 173.734 176.000 -0.159 0.000 0.828 -7 Q CA -1.188 54.624 55.803 0.014 0.000 0.898 -7 Q CB 1.280 30.040 28.738 0.036 0.000 1.450 -7 Q HN 0.683 nan 8.270 nan 0.000 0.488 -6 Q N 0.566 120.161 119.800 -0.341 0.000 2.379 -6 Q HA 0.638 4.978 4.340 0.000 0.000 0.278 -6 Q C -2.739 172.868 176.000 -0.655 0.000 1.068 -6 Q CA -1.745 53.693 55.803 -0.608 0.000 0.816 -6 Q CB 2.662 31.218 28.738 -0.302 0.000 1.387 -6 Q HN 0.552 nan 8.270 nan 0.000 0.413 -5 P HA 0.148 nan 4.420 nan 0.000 0.280 -5 P C -0.257 176.897 177.300 -0.244 0.000 1.244 -5 P CA -0.297 62.450 63.100 -0.588 0.000 0.784 -5 P CB 1.137 32.390 31.700 -0.744 0.000 0.913 -4 I N 1.913 122.416 120.570 -0.111 0.000 3.325 -4 I HA 0.075 4.245 4.170 0.000 0.000 0.237 -4 I C 0.953 177.119 176.117 0.081 0.000 1.068 -4 I CA 0.476 61.781 61.300 0.008 0.000 1.511 -4 I CB -0.963 37.025 38.000 -0.020 0.000 1.409 -4 I HN 0.040 nan 8.210 nan 0.000 0.464 -3 V N 2.660 122.592 119.914 0.029 0.000 2.509 -3 V HA 0.446 4.566 4.120 0.000 0.000 0.284 -3 V C 0.138 176.278 176.094 0.078 0.000 1.047 -3 V CA -0.437 61.906 62.300 0.070 0.000 0.952 -3 V CB 0.944 32.771 31.823 0.007 0.000 0.988 -3 V HN 0.595 nan 8.190 nan 0.000 0.469 -2 T N 1.272 115.893 114.554 0.112 0.000 2.809 -2 T HA 0.709 5.059 4.350 0.000 0.000 0.284 -2 T C 0.199 174.968 174.700 0.115 0.000 0.992 -2 T CA -0.222 61.946 62.100 0.112 0.000 0.957 -2 T CB 1.312 70.252 68.868 0.119 0.000 0.942 -2 T HN 0.932 nan 8.240 nan 0.000 0.439 2 S N -0.096 115.683 115.700 0.132 0.000 2.693 2 S HA 0.762 5.232 4.470 0.000 0.000 0.276 2 S C -0.990 173.671 174.600 0.102 0.000 1.192 2 S CA -0.427 57.860 58.200 0.145 0.000 0.994 2 S CB 1.429 64.737 63.200 0.180 0.000 1.012 2 S HN 0.627 nan 8.310 nan 0.000 0.550 3 V N 2.696 122.672 119.914 0.102 0.000 2.610 3 V HA 0.350 4.470 4.120 0.000 0.000 0.288 3 V C -0.377 175.772 176.094 0.091 0.000 1.055 3 V CA -0.608 61.740 62.300 0.081 0.000 0.902 3 V CB 1.023 32.886 31.823 0.067 0.000 1.030 3 V HN 0.820 nan 8.190 nan 0.000 0.448 4 I N 2.810 123.424 120.570 0.073 0.000 2.577 4 I HA 1.019 5.189 4.170 0.000 0.000 0.305 4 I C 0.012 176.175 176.117 0.077 0.000 0.986 4 I CA -0.069 61.276 61.300 0.076 0.000 1.189 4 I CB 2.208 40.238 38.000 0.050 0.000 1.355 4 I HN 0.718 nan 8.210 nan 0.000 0.476 5 S N 5.911 121.662 115.700 0.084 0.000 2.578 5 S HA 0.738 5.208 4.470 0.000 0.000 0.272 5 S C -0.782 173.869 174.600 0.085 0.000 1.145 5 S CA -0.879 57.373 58.200 0.088 0.000 0.835 5 S CB 1.688 64.943 63.200 0.091 0.000 1.104 5 S HN 1.190 nan 8.310 nan 0.000 0.458 6 M N -0.056 119.600 119.600 0.093 0.000 2.732 6 M HA 0.635 5.115 4.480 0.000 0.000 0.272 6 M C -2.403 173.962 176.300 0.108 0.000 1.203 6 M CA -0.813 54.541 55.300 0.089 0.000 0.841 6 M CB 1.661 34.313 32.600 0.088 0.000 1.685 6 M HN 0.648 nan 8.290 nan 0.000 0.492 7 K N 0.919 121.365 120.400 0.077 0.000 2.139 7 K HA 0.833 5.153 4.320 0.000 0.000 0.243 7 K C -1.483 175.192 176.600 0.125 0.000 0.983 7 K CA -0.553 55.749 56.287 0.024 0.000 0.890 7 K CB 1.451 33.929 32.500 -0.037 0.000 1.090 7 K HN 0.714 nan 8.250 nan 0.000 0.445 8 Y N -2.511 117.795 120.300 0.009 0.000 2.744 8 Y HA 0.205 4.755 4.550 0.000 0.000 0.330 8 Y C 0.256 176.159 175.900 0.005 0.000 1.263 8 Y CA -1.252 56.852 58.100 0.007 0.000 1.065 8 Y CB 0.110 38.576 38.460 0.011 0.000 1.306 8 Y HN 0.646 nan 8.280 nan 0.000 0.459 9 D N 0.299 120.845 120.400 0.244 0.000 2.191 9 D HA -0.270 4.370 4.640 0.000 0.000 0.190 9 D C 0.588 176.905 176.300 0.029 0.000 1.007 9 D CA 2.647 56.719 54.000 0.120 0.000 0.865 9 D CB -0.404 40.475 40.800 0.133 0.000 0.929 9 D HN 0.751 nan 8.370 nan 0.000 0.447 10 N N -0.870 117.865 118.700 0.058 0.000 2.420 10 N HA 0.307 5.047 4.740 0.000 0.000 0.185 10 N C 1.153 176.452 175.510 -0.353 0.000 1.033 10 N CA 0.926 53.945 53.050 -0.052 0.000 0.879 10 N CB 0.560 39.153 38.487 0.177 0.000 1.071 10 N HN 0.320 nan 8.380 nan 0.000 0.437 11 G N -0.216 107.936 108.800 -1.079 0.000 3.039 11 G HA2 0.564 4.524 3.960 0.000 0.000 0.202 11 G HA3 0.564 4.524 3.960 0.000 0.000 0.202 11 G C -1.456 172.772 174.900 -1.121 0.000 1.151 11 G CA -0.130 44.458 45.100 -0.853 0.000 0.836 11 G HN 0.081 nan 8.290 nan 0.000 0.598 12 V N -1.849 117.818 119.914 -0.410 0.000 3.160 12 V HA 0.872 4.992 4.120 0.000 0.000 0.310 12 V C -0.740 175.472 176.094 0.197 0.000 1.181 12 V CA -1.115 61.150 62.300 -0.058 0.000 1.047 12 V CB 1.599 33.401 31.823 -0.035 0.000 1.068 12 V HN 0.739 nan 8.190 nan 0.000 0.441 13 I N 1.569 122.262 120.570 0.204 0.000 3.002 13 I HA 0.707 4.877 4.170 0.000 0.000 0.310 13 I C -1.018 175.174 176.117 0.124 0.000 1.087 13 I CA -0.870 60.536 61.300 0.177 0.000 1.017 13 I CB 2.444 40.549 38.000 0.175 0.000 1.226 13 I HN 0.789 nan 8.210 nan 0.000 0.443 14 I N 2.583 123.223 120.570 0.118 0.000 2.690 14 I HA 0.624 4.794 4.170 0.000 0.000 0.286 14 I C -1.405 174.784 176.117 0.121 0.000 1.313 14 I CA -0.026 61.336 61.300 0.103 0.000 1.070 14 I CB 1.191 39.241 38.000 0.084 0.000 1.323 14 I HN 0.761 nan 8.210 nan 0.000 0.432 15 A N 5.571 128.453 122.820 0.103 0.000 2.350 15 A HA 1.042 5.362 4.320 0.000 0.000 0.318 15 A C -0.845 176.788 177.584 0.082 0.000 1.132 15 A CA -0.115 51.991 52.037 0.116 0.000 0.811 15 A CB 1.856 20.888 19.000 0.054 0.000 1.313 15 A HN 1.520 nan 8.150 nan 0.000 0.454 16 A N 1.637 124.522 122.820 0.108 0.000 2.498 16 A HA 0.512 4.832 4.320 0.000 0.000 0.305 16 A C -0.710 176.967 177.584 0.155 0.000 1.031 16 A CA -0.190 51.904 52.037 0.095 0.000 0.998 16 A CB -0.305 18.759 19.000 0.107 0.000 1.429 16 A HN 1.376 nan 8.150 nan 0.000 0.387 17 D N 1.662 122.131 120.400 0.115 0.000 2.383 17 D HA 0.024 4.665 4.640 0.000 0.000 0.233 17 D C 0.158 176.576 176.300 0.195 0.000 1.233 17 D CA 0.085 54.209 54.000 0.206 0.000 0.881 17 D CB 0.542 41.433 40.800 0.152 0.000 1.212 17 D HN 0.245 nan 8.370 nan 0.000 0.467 18 N N 0.466 119.289 118.700 0.204 0.000 2.714 18 N HA 0.145 4.885 4.740 0.000 0.000 0.298 18 N C -1.009 174.592 175.510 0.151 0.000 1.298 18 N CA -0.296 52.850 53.050 0.161 0.000 1.007 18 N CB 0.012 38.584 38.487 0.141 0.000 1.318 18 N HN 0.378 nan 8.380 nan 0.000 0.516 19 L N 0.461 121.772 121.223 0.147 0.000 2.341 19 L HA 0.634 4.974 4.340 0.000 0.000 0.278 19 L C 0.010 176.965 176.870 0.142 0.000 1.005 19 L CA -0.513 54.415 54.840 0.147 0.000 0.818 19 L CB 1.520 43.658 42.059 0.132 0.000 1.259 19 L HN 0.125 nan 8.230 nan 0.000 0.418 20 G N 2.888 111.794 108.800 0.177 0.000 2.744 20 G HA2 0.469 4.429 3.960 0.000 0.000 0.309 20 G HA3 0.469 4.429 3.960 0.000 0.000 0.309 20 G C -0.542 174.496 174.900 0.230 0.000 1.328 20 G CA -0.211 44.993 45.100 0.174 0.000 1.034 20 G HN 0.640 nan 8.290 nan 0.000 0.518 21 S N 1.088 116.897 115.700 0.181 0.000 2.601 21 S HA 0.309 4.779 4.470 0.000 0.000 0.271 21 S C -0.586 174.166 174.600 0.252 0.000 1.305 21 S CA -0.489 57.824 58.200 0.188 0.000 1.022 21 S CB 1.405 64.682 63.200 0.128 0.000 0.940 21 S HN 0.605 nan 8.310 nan 0.000 0.525 22 Y N 1.760 122.111 120.300 0.086 0.000 2.836 22 Y HA 0.465 5.015 4.550 0.000 0.000 0.359 22 Y C 0.941 176.861 175.900 0.034 0.000 1.060 22 Y CA -0.009 58.132 58.100 0.068 0.000 1.161 22 Y CB -0.793 37.715 38.460 0.080 0.000 1.225 22 Y HN 1.076 nan 8.280 nan 0.000 0.621 23 G N 1.712 110.580 108.800 0.113 0.000 2.588 23 G HA2 -0.401 3.559 3.960 0.000 0.000 0.273 23 G HA3 -0.401 3.559 3.960 0.000 0.000 0.273 23 G C 0.816 175.712 174.900 -0.006 0.000 1.211 23 G CA 0.392 45.480 45.100 -0.020 0.000 0.958 23 G HN 0.577 nan 8.290 nan 0.000 0.543 24 S N -0.369 115.300 115.700 -0.051 0.000 2.524 24 S HA 0.408 4.878 4.470 0.000 0.000 0.216 24 S C 1.094 175.683 174.600 -0.017 0.000 0.987 24 S CA 1.046 59.229 58.200 -0.028 0.000 0.909 24 S CB -0.301 62.873 63.200 -0.043 0.000 0.781 24 S HN 1.136 nan 8.310 nan 0.000 0.521 25 L N 1.847 123.058 121.223 -0.019 0.000 2.456 25 L HA 0.406 4.746 4.340 0.000 0.000 0.257 25 L C -0.204 176.705 176.870 0.065 0.000 1.162 25 L CA 0.112 54.960 54.840 0.014 0.000 0.808 25 L CB 0.634 42.704 42.059 0.018 0.000 1.136 25 L HN 0.102 nan 8.230 nan 0.000 0.466 26 L N 3.978 125.229 121.223 0.046 0.000 3.168 26 L HA 0.337 4.677 4.340 0.000 0.000 0.277 26 L C 1.373 178.244 176.870 0.002 0.000 1.308 26 L CA 0.148 55.021 54.840 0.055 0.000 0.976 26 L CB -0.771 41.310 42.059 0.038 0.000 1.383 26 L HN 0.799 nan 8.230 nan 0.000 0.572 27 R N 0.417 120.897 120.500 -0.034 0.000 2.438 27 R HA -0.115 4.225 4.340 0.000 0.000 0.227 27 R C -0.525 175.215 176.300 -0.932 0.000 1.153 27 R CA 1.227 57.103 56.100 -0.373 0.000 1.059 27 R CB 0.016 30.138 30.300 -0.297 0.000 0.831 27 R HN 0.134 nan 8.270 nan 0.000 0.487 28 F N -1.474 118.508 119.950 0.052 0.000 3.228 28 F HA 0.229 4.756 4.527 0.000 0.000 0.390 28 F C 0.244 176.075 175.800 0.052 0.000 1.235 28 F CA -0.847 57.179 58.000 0.043 0.000 1.236 28 F CB 0.788 39.809 39.000 0.034 0.000 1.855 28 F HN -0.171 nan 8.300 nan 0.000 0.647 29 N N 1.159 119.943 118.700 0.140 0.000 2.519 29 N HA 0.007 4.747 4.740 0.000 0.000 0.186 29 N C 0.782 176.370 175.510 0.130 0.000 1.062 29 N CA 0.549 53.671 53.050 0.120 0.000 0.910 29 N CB 0.277 38.809 38.487 0.076 0.000 0.958 29 N HN 0.624 nan 8.380 nan 0.000 0.445 30 G N 0.796 109.685 108.800 0.148 0.000 2.975 30 G HA2 0.431 4.391 3.960 0.000 0.000 0.299 30 G HA3 0.431 4.391 3.960 0.000 0.000 0.299 30 G C -1.059 173.912 174.900 0.119 0.000 1.587 30 G CA -0.320 44.850 45.100 0.117 0.000 1.052 30 G HN 0.032 nan 8.290 nan 0.000 0.545 31 V N -0.990 118.993 119.914 0.114 0.000 2.709 31 V HA 0.755 4.875 4.120 0.000 0.000 0.308 31 V C -0.564 175.583 176.094 0.088 0.000 1.062 31 V CA -1.485 60.865 62.300 0.084 0.000 0.901 31 V CB 2.032 33.892 31.823 0.062 0.000 1.003 31 V HN 0.452 nan 8.190 nan 0.000 0.425 32 E N 3.169 123.417 120.200 0.081 0.000 2.257 32 E HA 0.348 4.698 4.350 0.000 0.000 0.278 32 E C 0.486 177.147 176.600 0.102 0.000 1.049 32 E CA 0.203 56.671 56.400 0.113 0.000 0.876 32 E CB 0.798 30.578 29.700 0.132 0.000 1.035 32 E HN 0.637 nan 8.360 nan 0.000 0.419 33 R N 4.297 124.871 120.500 0.124 0.000 2.546 33 R HA 0.224 4.564 4.340 0.000 0.000 0.320 33 R C -0.528 175.829 176.300 0.095 0.000 1.021 33 R CA -0.271 55.888 56.100 0.100 0.000 1.088 33 R CB 0.518 30.880 30.300 0.103 0.000 1.278 33 R HN 0.350 nan 8.270 nan 0.000 0.557 34 L N 1.996 123.285 121.223 0.110 0.000 2.427 34 L HA 0.449 4.789 4.340 0.000 0.000 0.264 34 L C -0.670 176.160 176.870 -0.066 0.000 0.989 34 L CA -0.663 54.203 54.840 0.043 0.000 0.865 34 L CB 1.483 43.604 42.059 0.104 0.000 1.209 34 L HN 0.013 nan 8.230 nan 0.000 0.430 35 I N 6.065 126.589 120.570 -0.076 0.000 2.304 35 I HA 0.344 4.514 4.170 0.000 0.000 0.291 35 I C -1.985 174.033 176.117 -0.164 0.000 1.018 35 I CA -1.490 59.744 61.300 -0.110 0.000 1.260 35 I CB 1.356 39.321 38.000 -0.059 0.000 1.390 35 I HN 0.293 nan 8.210 nan 0.000 0.475 36 P HA 0.245 nan 4.420 nan 0.000 0.285 36 P C -0.789 176.419 177.300 -0.153 0.000 1.259 36 P CA -0.329 62.627 63.100 -0.240 0.000 0.794 36 P CB 1.987 33.472 31.700 -0.359 0.000 0.940 37 V N 3.345 123.184 119.914 -0.125 0.000 2.448 37 V HA 0.571 4.691 4.120 0.000 0.000 0.295 37 V C 1.059 177.093 176.094 -0.100 0.000 1.025 37 V CA 0.875 63.115 62.300 -0.101 0.000 0.859 37 V CB 0.702 32.473 31.823 -0.086 0.000 0.988 37 V HN 1.071 nan 8.190 nan 0.000 0.431 38 G N 5.533 114.281 108.800 -0.087 0.000 2.556 38 G HA2 -0.276 3.684 3.960 0.000 0.000 0.283 38 G HA3 -0.276 3.684 3.960 0.000 0.000 0.283 38 G C 0.055 174.908 174.900 -0.077 0.000 1.177 38 G CA 0.816 45.869 45.100 -0.079 0.000 0.978 38 G HN 1.139 nan 8.290 nan 0.000 0.554 39 D N -0.873 119.481 120.400 -0.076 0.000 2.567 39 D HA 0.194 4.834 4.640 0.000 0.000 0.268 39 D C 0.630 176.890 176.300 -0.067 0.000 1.448 39 D CA 0.546 54.508 54.000 -0.065 0.000 0.811 39 D CB -0.842 39.931 40.800 -0.045 0.000 1.192 39 D HN 0.832 nan 8.370 nan 0.000 0.488 40 N N -0.384 118.264 118.700 -0.087 0.000 2.194 40 N HA 0.140 4.880 4.740 0.000 0.000 0.231 40 N C -0.672 174.768 175.510 -0.118 0.000 1.247 40 N CA -0.398 52.595 53.050 -0.095 0.000 0.884 40 N CB 0.881 39.303 38.487 -0.109 0.000 1.146 40 N HN -0.111 nan 8.380 nan 0.000 0.516 41 T N 0.027 114.511 114.554 -0.118 0.000 2.868 41 T HA 0.540 4.890 4.350 0.000 0.000 0.306 41 T C -1.051 173.576 174.700 -0.120 0.000 1.224 41 T CA -0.557 61.465 62.100 -0.129 0.000 1.012 41 T CB 2.594 71.372 68.868 -0.150 0.000 1.221 41 T HN -0.079 nan 8.240 nan 0.000 0.499 42 V N 0.833 120.685 119.914 -0.104 0.000 3.120 42 V HA 0.784 4.904 4.120 0.000 0.000 0.303 42 V C -1.092 174.964 176.094 -0.064 0.000 1.238 42 V CA -1.097 61.136 62.300 -0.112 0.000 1.008 42 V CB 2.215 33.970 31.823 -0.113 0.000 1.064 42 V HN 0.989 nan 8.190 nan 0.000 0.434 43 V N -0.651 119.229 119.914 -0.056 0.000 2.462 43 V HA 0.856 4.976 4.120 0.000 0.000 0.288 43 V C 0.328 176.419 176.094 -0.005 0.000 1.020 43 V CA -0.304 61.986 62.300 -0.018 0.000 0.857 43 V CB 1.231 33.046 31.823 -0.013 0.000 1.013 43 V HN 1.119 nan 8.190 nan 0.000 0.431 44 G N 5.449 114.257 108.800 0.012 0.000 2.394 44 G HA2 0.604 4.564 3.960 0.000 0.000 0.298 44 G HA3 0.604 4.564 3.960 0.000 0.000 0.298 44 G C -0.377 174.529 174.900 0.009 0.000 1.087 44 G CA -0.371 44.744 45.100 0.026 0.000 1.035 44 G HN 0.770 nan 8.290 nan 0.000 0.420 45 I N 1.583 122.163 120.570 0.018 0.000 2.392 45 I HA 0.430 4.600 4.170 0.000 0.000 0.295 45 I C 0.293 176.429 176.117 0.031 0.000 0.985 45 I CA -0.500 60.805 61.300 0.009 0.000 1.221 45 I CB 2.154 40.162 38.000 0.015 0.000 1.366 45 I HN 0.437 nan 8.210 nan 0.000 0.467 46 S N 4.163 119.878 115.700 0.024 0.000 2.779 46 S HA 0.840 5.310 4.470 0.000 0.000 0.293 46 S C -0.291 174.364 174.600 0.091 0.000 1.150 46 S CA 0.227 58.465 58.200 0.063 0.000 1.057 46 S CB 1.124 64.363 63.200 0.065 0.000 1.021 46 S HN 1.076 nan 8.310 nan 0.000 0.485 47 G N 3.652 112.528 108.800 0.126 0.000 2.198 47 G HA2 0.095 4.055 3.960 0.000 0.000 0.057 47 G HA3 0.095 4.055 3.960 0.000 0.000 0.057 47 G C -1.519 173.484 174.900 0.171 0.000 0.803 47 G CA -0.201 45.014 45.100 0.192 0.000 1.140 47 G HN 0.667 nan 8.290 nan 0.000 0.405 48 D N 1.289 121.794 120.400 0.175 0.000 2.232 48 D HA 0.486 5.126 4.640 0.000 0.000 0.242 48 D C 1.605 177.948 176.300 0.072 0.000 1.093 48 D CA -0.662 53.403 54.000 0.109 0.000 0.845 48 D CB 1.160 42.028 40.800 0.114 0.000 1.124 48 D HN 0.108 nan 8.370 nan 0.000 0.467 49 I N 2.577 123.167 120.570 0.032 0.000 2.286 49 I HA -0.214 3.956 4.170 0.000 0.000 0.245 49 I C 2.408 178.522 176.117 -0.005 0.000 1.104 49 I CA 0.810 62.110 61.300 0.001 0.000 1.397 49 I CB -1.476 36.494 38.000 -0.050 0.000 1.072 49 I HN 0.450 nan 8.210 nan 0.000 0.417 50 S N 0.800 116.492 115.700 -0.014 0.000 2.370 50 S HA -0.218 4.252 4.470 0.000 0.000 0.226 50 S C 1.643 176.266 174.600 0.038 0.000 1.033 50 S CA 1.507 59.701 58.200 -0.010 0.000 1.011 50 S CB -0.484 62.700 63.200 -0.026 0.000 0.852 50 S HN 0.397 nan 8.310 nan 0.000 0.457 51 D N 1.097 121.534 120.400 0.061 0.000 2.103 51 D HA -0.035 4.605 4.640 0.000 0.000 0.199 51 D C 1.989 178.361 176.300 0.120 0.000 0.978 51 D CA 1.270 55.334 54.000 0.106 0.000 0.829 51 D CB -0.416 40.456 40.800 0.120 0.000 0.981 51 D HN 0.414 nan 8.370 nan 0.000 0.464 52 M N 0.766 120.413 119.600 0.078 0.000 2.106 52 M HA -0.263 4.217 4.480 0.000 0.000 0.259 52 M C 1.959 178.284 176.300 0.042 0.000 1.068 52 M CA 1.633 56.965 55.300 0.053 0.000 1.100 52 M CB -0.101 32.524 32.600 0.041 0.000 1.351 52 M HN -0.045 nan 8.290 nan 0.000 0.404 53 Q N -1.414 118.412 119.800 0.042 0.000 2.170 53 Q HA -0.253 4.087 4.340 0.000 0.000 0.203 53 Q C 1.907 177.940 176.000 0.055 0.000 0.976 53 Q CA 1.813 57.634 55.803 0.031 0.000 0.858 53 Q CB -0.376 28.371 28.738 0.015 0.000 0.907 53 Q HN 0.675 nan 8.270 nan 0.000 0.433 54 H N 0.729 119.801 119.070 0.003 0.000 2.293 54 H HA -0.108 4.448 4.556 0.000 0.000 0.300 54 H C 1.716 177.056 175.328 0.019 0.000 1.082 54 H CA 1.820 57.873 56.048 0.010 0.000 1.308 54 H CB -0.185 29.584 29.762 0.012 0.000 1.375 54 H HN 0.133 nan 8.280 nan 0.000 0.495 55 I N 0.754 121.243 120.570 -0.136 0.000 2.118 55 I HA -0.289 3.881 4.170 0.000 0.000 0.241 55 I C 2.582 178.634 176.117 -0.109 0.000 1.070 55 I CA 1.763 62.974 61.300 -0.148 0.000 1.327 55 I CB -0.465 37.513 38.000 -0.037 0.000 1.034 55 I HN 0.408 nan 8.210 nan 0.000 0.405 56 E N 0.403 120.567 120.200 -0.059 0.000 2.068 56 E HA -0.368 3.982 4.350 0.000 0.000 0.207 56 E C 2.357 178.920 176.600 -0.062 0.000 1.032 56 E CA 2.055 58.428 56.400 -0.044 0.000 0.839 56 E CB -0.257 29.429 29.700 -0.024 0.000 0.758 56 E HN 0.340 nan 8.360 nan 0.000 0.457 57 R N 0.551 121.003 120.500 -0.079 0.000 2.117 57 R HA -0.151 4.189 4.340 0.000 0.000 0.243 57 R C 2.460 178.701 176.300 -0.098 0.000 1.143 57 R CA 1.131 57.185 56.100 -0.078 0.000 0.968 57 R CB -0.189 30.078 30.300 -0.056 0.000 0.863 57 R HN 0.184 nan 8.270 nan 0.000 0.444 58 L N 0.239 121.369 121.223 -0.155 0.000 2.141 58 L HA -0.176 4.164 4.340 0.000 0.000 0.209 58 L C 2.203 179.055 176.870 -0.031 0.000 1.094 58 L CA 1.034 55.828 54.840 -0.076 0.000 0.763 58 L CB -0.393 41.642 42.059 -0.041 0.000 0.908 58 L HN 0.312 nan 8.230 nan 0.000 0.437 59 L N -0.422 120.779 121.223 -0.036 0.000 1.993 59 L HA -0.184 4.156 4.340 0.000 0.000 0.206 59 L C 2.594 179.422 176.870 -0.070 0.000 1.074 59 L CA 1.136 55.948 54.840 -0.046 0.000 0.746 59 L CB -0.545 41.493 42.059 -0.034 0.000 0.896 59 L HN 0.068 nan 8.230 nan 0.000 0.435 60 K N 0.247 120.610 120.400 -0.061 0.000 2.059 60 K HA -0.231 4.089 4.320 0.000 0.000 0.212 60 K C 1.733 178.289 176.600 -0.073 0.000 1.050 60 K CA 1.918 58.167 56.287 -0.063 0.000 0.927 60 K CB -0.161 32.309 32.500 -0.050 0.000 0.714 60 K HN 0.209 nan 8.250 nan 0.000 0.447 61 D N -0.056 120.306 120.400 -0.063 0.000 2.310 61 D HA -0.110 4.530 4.640 0.000 0.000 0.212 61 D C 1.643 177.901 176.300 -0.070 0.000 0.965 61 D CA 0.570 54.536 54.000 -0.055 0.000 0.879 61 D CB 0.146 40.928 40.800 -0.029 0.000 0.921 61 D HN 0.224 nan 8.370 nan 0.000 0.510 62 L N -0.394 120.767 121.223 -0.103 0.000 2.168 62 L HA -0.048 4.292 4.340 0.000 0.000 0.203 62 L C 2.154 178.944 176.870 -0.134 0.000 1.078 62 L CA 0.432 55.178 54.840 -0.157 0.000 0.780 62 L CB -0.065 41.822 42.059 -0.286 0.000 0.939 62 L HN -0.206 nan 8.230 nan 0.000 0.451 63 V N 0.828 120.669 119.914 -0.121 0.000 2.231 63 V HA -0.364 3.756 4.120 0.000 0.000 0.248 63 V C 2.882 178.897 176.094 -0.132 0.000 1.054 63 V CA 2.625 64.859 62.300 -0.110 0.000 1.015 63 V CB -0.970 30.796 31.823 -0.095 0.000 0.638 63 V HN 0.804 nan 8.190 nan 0.000 0.444 64 T N -2.101 112.359 114.554 -0.157 0.000 2.897 64 T HA -0.273 4.077 4.350 0.000 0.000 0.271 64 T C 1.643 176.113 174.700 -0.384 0.000 1.084 64 T CA 1.991 63.943 62.100 -0.247 0.000 1.123 64 T CB -0.376 68.356 68.868 -0.227 0.000 0.865 64 T HN 0.607 nan 8.240 nan 0.000 0.496 65 E N 0.785 120.860 120.200 -0.209 0.000 2.299 65 E HA -0.040 4.310 4.350 0.000 0.000 0.193 65 E C 2.230 178.846 176.600 0.025 0.000 0.998 65 E CA 0.423 56.795 56.400 -0.047 0.000 0.851 65 E CB -0.142 29.586 29.700 0.047 0.000 0.795 65 E HN 0.481 nan 8.360 nan 0.000 0.492 66 N N 0.579 119.250 118.700 -0.048 0.000 2.216 66 N HA -0.101 4.639 4.740 0.000 0.000 0.183 66 N C 1.534 177.047 175.510 0.005 0.000 1.017 66 N CA 1.390 54.431 53.050 -0.014 0.000 0.861 66 N CB -0.279 38.190 38.487 -0.031 0.000 0.986 66 N HN 0.220 nan 8.380 nan 0.000 0.428 67 A N 0.497 123.284 122.820 -0.054 0.000 1.852 67 A HA -0.203 4.117 4.320 0.000 0.000 0.217 67 A C 0.257 177.875 177.584 0.056 0.000 1.215 67 A CA 0.948 52.956 52.037 -0.047 0.000 0.641 67 A CB -1.594 17.318 19.000 -0.147 0.000 0.838 67 A HN 0.412 nan 8.150 nan 0.000 0.450 68 Y N 1.505 121.793 120.300 -0.020 0.000 2.686 68 Y HA -0.058 4.492 4.550 0.000 0.000 0.403 68 Y C 0.250 176.141 175.900 -0.016 0.000 1.188 68 Y CA 0.970 59.059 58.100 -0.018 0.000 1.611 68 Y CB -1.206 37.241 38.460 -0.021 0.000 1.091 68 Y HN 0.525 nan 8.280 nan 0.000 0.497 69 D N 2.035 122.524 120.400 0.149 0.000 2.927 69 D HA -0.259 4.381 4.640 0.000 0.000 0.236 69 D C -0.488 175.841 176.300 0.049 0.000 1.163 69 D CA 1.461 55.502 54.000 0.068 0.000 0.801 69 D CB -0.940 39.879 40.800 0.032 0.000 0.975 69 D HN 0.703 nan 8.370 nan 0.000 0.413 70 N N -0.688 118.038 118.700 0.043 0.000 3.466 70 N HA 0.132 4.872 4.740 0.000 0.000 0.217 70 N C -2.220 173.303 175.510 0.021 0.000 1.265 70 N CA -0.886 52.181 53.050 0.029 0.000 0.887 70 N CB 1.198 39.703 38.487 0.030 0.000 1.626 70 N HN -0.211 nan 8.380 nan 0.000 0.700 71 P HA -0.062 nan 4.420 nan 0.000 0.217 71 P C 0.929 178.232 177.300 0.006 0.000 1.150 71 P CA 0.843 63.949 63.100 0.010 0.000 0.832 71 P CB 0.244 31.949 31.700 0.009 0.000 0.787 72 L N -0.268 120.959 121.223 0.008 0.000 2.675 72 L HA 0.118 4.458 4.340 0.000 0.000 0.238 72 L C 2.441 179.313 176.870 0.004 0.000 1.155 72 L CA 0.758 55.602 54.840 0.006 0.000 0.881 72 L CB -1.894 40.170 42.059 0.009 0.000 1.008 72 L HN -0.106 nan 8.230 nan 0.000 0.443 73 A N 0.688 123.510 122.820 0.003 0.000 2.204 73 A HA -0.229 4.091 4.320 0.000 0.000 0.220 73 A C 1.737 179.313 177.584 -0.012 0.000 1.165 73 A CA 1.975 54.010 52.037 -0.003 0.000 0.671 73 A CB -0.645 18.350 19.000 -0.008 0.000 0.792 73 A HN 0.708 nan 8.150 nan 0.000 0.473 74 D N -3.186 117.206 120.400 -0.012 0.000 2.469 74 D HA 0.489 5.129 4.640 0.000 0.000 0.213 74 D C 0.878 177.169 176.300 -0.016 0.000 1.135 74 D CA 0.828 54.818 54.000 -0.018 0.000 0.834 74 D CB 0.341 41.131 40.800 -0.017 0.000 1.009 74 D HN 0.386 nan 8.370 nan 0.000 0.507 75 A N 1.245 124.058 122.820 -0.011 0.000 1.721 75 A HA 0.193 4.513 4.320 0.000 0.000 0.162 75 A C 1.510 179.089 177.584 -0.007 0.000 1.771 75 A CA 0.183 52.214 52.037 -0.011 0.000 1.560 75 A CB 0.165 19.161 19.000 -0.008 0.000 1.297 75 A HN -0.047 nan 8.150 nan 0.000 0.965 76 E N 0.791 120.992 120.200 0.001 0.000 2.001 76 E HA -0.066 4.284 4.350 0.000 0.000 0.195 76 E C 0.221 176.833 176.600 0.020 0.000 1.002 76 E CA 1.418 57.823 56.400 0.008 0.000 0.819 76 E CB -0.048 29.659 29.700 0.012 0.000 0.769 76 E HN 0.523 nan 8.360 nan 0.000 0.454 77 E N -0.176 120.040 120.200 0.025 0.000 2.001 77 E HA 0.515 4.865 4.350 0.000 0.000 0.279 77 E C -1.469 175.153 176.600 0.038 0.000 1.045 77 E CA -0.217 56.210 56.400 0.044 0.000 0.833 77 E CB 1.094 30.816 29.700 0.037 0.000 1.077 77 E HN 0.280 nan 8.360 nan 0.000 0.397 78 A N 3.313 126.162 122.820 0.048 0.000 2.594 78 A HA 0.343 4.663 4.320 0.000 0.000 0.296 78 A C -1.093 176.504 177.584 0.020 0.000 1.061 78 A CA -0.888 51.162 52.037 0.022 0.000 0.689 78 A CB 0.707 19.699 19.000 -0.014 0.000 1.280 78 A HN 0.508 nan 8.150 nan 0.000 0.406 79 L N 2.635 123.871 121.223 0.022 0.000 2.737 79 L HA -0.033 4.307 4.340 0.000 0.000 0.279 79 L C 0.610 177.363 176.870 -0.195 0.000 1.200 79 L CA 0.577 55.419 54.840 0.004 0.000 0.952 79 L CB -0.153 41.897 42.059 -0.014 0.000 1.240 79 L HN 0.619 nan 8.230 nan 0.000 0.486 80 E N 5.400 125.286 120.200 -0.523 0.000 2.250 80 E HA 0.207 4.557 4.350 0.000 0.000 0.269 80 E C -1.665 174.636 176.600 -0.499 0.000 1.018 80 E CA -1.824 54.200 56.400 -0.626 0.000 0.873 80 E CB 1.257 30.352 29.700 -1.007 0.000 1.134 80 E HN 0.284 nan 8.360 nan 0.000 0.403 81 P HA -0.174 nan 4.420 nan 0.000 0.216 81 P C 1.490 178.335 177.300 -0.758 0.000 1.153 81 P CA 1.704 64.441 63.100 -0.605 0.000 0.848 81 P CB 0.133 31.376 31.700 -0.762 0.000 0.787 82 S N -1.949 113.315 115.700 -0.728 0.000 2.402 82 S HA -0.259 4.211 4.470 0.000 0.000 0.233 82 S C 1.817 176.533 174.600 0.194 0.000 1.030 82 S CA 1.307 59.381 58.200 -0.211 0.000 1.003 82 S CB -1.698 61.566 63.200 0.108 0.000 0.813 82 S HN 0.013 nan 8.310 nan 0.000 0.477 83 Y N 2.191 122.477 120.300 -0.023 0.000 2.090 83 Y HA 0.094 4.644 4.550 0.000 0.000 0.274 83 Y C 2.566 178.526 175.900 0.099 0.000 1.110 83 Y CA -0.105 58.022 58.100 0.045 0.000 1.092 83 Y CB -1.524 36.930 38.460 -0.010 0.000 0.992 83 Y HN 0.206 nan 8.280 nan 0.000 0.479 84 I N -0.291 120.415 120.570 0.227 0.000 2.130 84 I HA -0.445 3.725 4.170 0.000 0.000 0.241 84 I C 2.425 178.713 176.117 0.286 0.000 1.023 84 I CA 2.350 63.763 61.300 0.189 0.000 1.293 84 I CB -1.048 36.994 38.000 0.070 0.000 1.001 84 I HN 0.153 nan 8.210 nan 0.000 0.407 85 F N 1.920 121.900 119.950 0.049 0.000 2.065 85 F HA -0.331 4.196 4.527 0.000 0.000 0.298 85 F C 2.539 178.411 175.800 0.119 0.000 1.112 85 F CA 2.335 60.381 58.000 0.077 0.000 1.212 85 F CB -0.296 38.760 39.000 0.092 0.000 0.975 85 F HN 0.017 nan 8.300 nan 0.000 0.476 86 E N -0.221 120.236 120.200 0.428 0.000 2.097 86 E HA -0.329 4.021 4.350 0.000 0.000 0.196 86 E C 2.047 178.684 176.600 0.062 0.000 1.000 86 E CA 2.110 58.645 56.400 0.226 0.000 0.804 86 E CB -0.950 28.936 29.700 0.311 0.000 0.740 86 E HN 0.707 nan 8.360 nan 0.000 0.454 87 Y N 0.176 120.479 120.300 0.004 0.000 2.220 87 Y HA -0.080 4.470 4.550 0.000 0.000 0.291 87 Y C 1.891 177.750 175.900 -0.068 0.000 1.129 87 Y CA 1.383 59.469 58.100 -0.024 0.000 1.161 87 Y CB -0.242 38.218 38.460 -0.001 0.000 0.997 87 Y HN 0.027 nan 8.280 nan 0.000 0.522 88 L N 0.285 121.391 121.223 -0.194 0.000 1.989 88 L HA -0.252 4.088 4.340 0.000 0.000 0.211 88 L C 2.831 179.474 176.870 -0.378 0.000 1.071 88 L CA 1.695 56.330 54.840 -0.341 0.000 0.749 88 L CB -1.469 40.496 42.059 -0.156 0.000 0.890 88 L HN 0.470 nan 8.230 nan 0.000 0.431 89 A N -0.432 122.123 122.820 -0.442 0.000 1.859 89 A HA -0.281 4.039 4.320 0.000 0.000 0.217 89 A C 2.302 179.745 177.584 -0.235 0.000 1.198 89 A CA 2.673 54.465 52.037 -0.408 0.000 0.629 89 A CB -1.164 17.485 19.000 -0.585 0.000 0.830 89 A HN 0.408 nan 8.150 nan 0.000 0.446 90 T N -0.280 114.143 114.554 -0.220 0.000 2.624 90 T HA -0.234 4.116 4.350 0.000 0.000 0.266 90 T C 1.872 176.503 174.700 -0.115 0.000 1.050 90 T CA 2.215 64.233 62.100 -0.136 0.000 1.163 90 T CB -0.672 68.125 68.868 -0.118 0.000 0.861 90 T HN 0.218 nan 8.240 nan 0.000 0.443 91 V N 1.612 121.377 119.914 -0.249 0.000 2.261 91 V HA -0.208 3.912 4.120 0.000 0.000 0.246 91 V C 2.636 178.667 176.094 -0.106 0.000 1.047 91 V CA 1.699 63.872 62.300 -0.212 0.000 1.015 91 V CB -0.616 30.991 31.823 -0.359 0.000 0.642 91 V HN 0.459 nan 8.190 nan 0.000 0.446 92 M N -1.214 118.318 119.600 -0.113 0.000 2.143 92 M HA -0.242 4.238 4.480 0.000 0.000 0.258 92 M C 2.216 178.508 176.300 -0.013 0.000 1.071 92 M CA 2.123 57.384 55.300 -0.065 0.000 1.088 92 M CB -1.107 31.445 32.600 -0.081 0.000 1.360 92 M HN 0.503 nan 8.290 nan 0.000 0.404 93 Y N 1.224 121.458 120.300 -0.111 0.000 2.130 93 Y HA -0.220 4.330 4.550 0.000 0.000 0.287 93 Y C 2.554 178.416 175.900 -0.063 0.000 1.124 93 Y CA 1.883 59.935 58.100 -0.080 0.000 1.118 93 Y CB -0.571 37.843 38.460 -0.076 0.000 0.994 93 Y HN 0.282 nan 8.280 nan 0.000 0.497 94 Q N -0.292 119.536 119.800 0.048 0.000 2.118 94 Q HA -0.311 4.030 4.340 0.000 0.000 0.211 94 Q C 2.240 178.177 176.000 -0.104 0.000 0.998 94 Q CA 1.943 57.730 55.803 -0.028 0.000 0.872 94 Q CB -0.227 28.509 28.738 -0.004 0.000 0.925 94 Q HN 0.346 nan 8.270 nan 0.000 0.414 95 R N 0.557 121.004 120.500 -0.088 0.000 2.097 95 R HA -0.190 4.150 4.340 0.000 0.000 0.236 95 R C 2.292 178.518 176.300 -0.123 0.000 1.135 95 R CA 2.195 58.246 56.100 -0.083 0.000 0.934 95 R CB -0.851 29.415 30.300 -0.056 0.000 0.846 95 R HN 0.402 nan 8.270 nan 0.000 0.431 96 R N 0.492 120.881 120.500 -0.184 0.000 2.096 96 R HA 0.025 4.365 4.340 0.000 0.000 0.235 96 R C 1.971 178.118 176.300 -0.254 0.000 1.127 96 R CA 2.070 58.043 56.100 -0.211 0.000 0.968 96 R CB -0.824 29.332 30.300 -0.239 0.000 0.861 96 R HN -0.024 nan 8.270 nan 0.000 0.440 97 S N -0.207 115.270 115.700 -0.370 0.000 2.547 97 S HA 0.003 4.473 4.470 0.000 0.000 0.235 97 S C 1.098 175.605 174.600 -0.156 0.000 0.980 97 S CA 1.127 59.139 58.200 -0.313 0.000 0.941 97 S CB -0.056 62.917 63.200 -0.378 0.000 0.763 97 S HN 0.313 nan 8.310 nan 0.000 0.532 98 K N 0.575 120.902 120.400 -0.122 0.000 2.414 98 K HA 0.318 4.638 4.320 0.000 0.000 0.204 98 K C -0.215 176.354 176.600 -0.051 0.000 1.026 98 K CA -0.085 56.160 56.287 -0.069 0.000 1.108 98 K CB 0.148 32.617 32.500 -0.051 0.000 0.855 98 K HN -0.041 nan 8.250 nan 0.000 0.517 99 M N 1.436 120.999 119.600 -0.062 0.000 2.516 99 M HA -0.290 4.190 4.480 0.000 0.000 0.183 99 M C -0.992 175.302 176.300 -0.010 0.000 0.928 99 M CA 1.086 56.365 55.300 -0.035 0.000 0.573 99 M CB -2.092 30.494 32.600 -0.023 0.000 1.126 99 M HN 0.597 nan 8.290 nan 0.000 0.859 100 N N 0.465 119.160 118.700 -0.010 0.000 4.460 100 N HA 0.224 4.964 4.740 0.000 0.000 0.170 100 N C -3.342 172.174 175.510 0.010 0.000 1.275 100 N CA -0.600 52.463 53.050 0.021 0.000 0.913 100 N CB 1.815 40.306 38.487 0.007 0.000 1.679 100 N HN 0.136 nan 8.380 nan 0.000 0.864 101 P HA 0.521 nan 4.420 nan 0.000 0.328 101 P C -1.256 176.089 177.300 0.076 0.000 1.288 101 P CA -0.631 62.473 63.100 0.007 0.000 0.786 101 P CB 1.841 33.499 31.700 -0.070 0.000 1.388 102 L N -0.033 121.221 121.223 0.051 0.000 2.319 102 L HA 0.358 4.698 4.340 0.000 0.000 0.281 102 L C 0.158 177.108 176.870 0.134 0.000 1.005 102 L CA -0.247 54.660 54.840 0.112 0.000 0.828 102 L CB 0.779 42.882 42.059 0.073 0.000 1.227 102 L HN 0.436 nan 8.230 nan 0.000 0.415 103 W N 5.266 126.571 121.300 0.008 0.000 1.551 103 W HA 0.074 4.734 4.660 0.000 0.000 0.534 103 W C -0.361 176.168 176.519 0.017 0.000 0.678 103 W CA 0.310 57.666 57.345 0.018 0.000 2.245 103 W CB -0.038 29.438 29.460 0.026 0.000 1.543 103 W HN 0.660 nan 8.180 nan 0.000 0.203 104 N N 1.222 119.946 118.700 0.041 0.000 2.277 104 N HA 0.556 5.296 4.740 0.000 0.000 0.286 104 N C -1.322 174.142 175.510 -0.076 0.000 1.140 104 N CA -0.722 52.339 53.050 0.018 0.000 0.799 104 N CB 1.781 40.278 38.487 0.017 0.000 1.596 104 N HN 0.051 nan 8.380 nan 0.000 0.473 105 A N 1.605 124.367 122.820 -0.097 0.000 2.304 105 A HA 0.770 5.090 4.320 0.000 0.000 0.314 105 A C -1.134 176.264 177.584 -0.310 0.000 1.187 105 A CA -0.261 51.612 52.037 -0.273 0.000 0.810 105 A CB 0.040 18.944 19.000 -0.160 0.000 1.183 105 A HN 0.540 nan 8.150 nan 0.000 0.487 106 I N 2.254 122.556 120.570 -0.447 0.000 2.647 106 I HA 0.466 4.636 4.170 0.000 0.000 0.295 106 I C -0.504 175.471 176.117 -0.236 0.000 1.078 106 I CA -0.100 61.046 61.300 -0.257 0.000 1.048 106 I CB 2.081 40.000 38.000 -0.136 0.000 1.239 106 I HN 0.560 nan 8.210 nan 0.000 0.421 107 I N 5.640 126.160 120.570 -0.083 0.000 2.433 107 I HA 0.491 4.662 4.170 0.000 0.000 0.292 107 I C -0.953 175.215 176.117 0.086 0.000 1.001 107 I CA -0.935 60.378 61.300 0.021 0.000 1.119 107 I CB 1.874 39.897 38.000 0.039 0.000 1.289 107 I HN 0.113 nan 8.210 nan 0.000 0.438 108 V N 5.623 125.645 119.914 0.180 0.000 2.417 108 V HA 0.790 4.910 4.120 0.000 0.000 0.291 108 V C 0.023 176.227 176.094 0.184 0.000 1.024 108 V CA -0.347 62.051 62.300 0.162 0.000 0.861 108 V CB 1.469 33.436 31.823 0.239 0.000 0.985 108 V HN 0.848 nan 8.190 nan 0.000 0.436 109 A N 3.413 126.275 122.820 0.070 0.000 2.498 109 A HA 1.070 5.390 4.320 0.000 0.000 0.298 109 A C -0.005 177.568 177.584 -0.018 0.000 1.075 109 A CA 0.032 52.121 52.037 0.087 0.000 0.714 109 A CB 2.189 21.233 19.000 0.074 0.000 1.299 109 A HN 1.586 nan 8.150 nan 0.000 0.407 110 G N -1.243 107.556 108.800 -0.001 0.000 2.344 110 G HA2 0.569 4.529 3.960 0.000 0.000 0.282 110 G HA3 0.569 4.529 3.960 0.000 0.000 0.282 110 G C -1.848 173.028 174.900 -0.039 0.000 1.281 110 G CA 0.249 45.313 45.100 -0.059 0.000 0.877 110 G HN 1.569 nan 8.290 nan 0.000 0.494 111 V N 1.031 120.902 119.914 -0.071 0.000 2.760 111 V HA 0.522 4.642 4.120 0.000 0.000 0.309 111 V C -0.731 175.314 176.094 -0.081 0.000 1.077 111 V CA -1.034 61.231 62.300 -0.059 0.000 0.910 111 V CB 1.834 33.618 31.823 -0.064 0.000 1.008 111 V HN 0.712 nan 8.190 nan 0.000 0.424 112 Q N 1.613 121.376 119.800 -0.061 0.000 2.327 112 Q HA 0.184 4.524 4.340 0.000 0.000 0.254 112 Q C 1.623 177.579 176.000 -0.073 0.000 0.952 112 Q CA 0.518 56.273 55.803 -0.081 0.000 0.884 112 Q CB 1.301 30.012 28.738 -0.045 0.000 1.224 112 Q HN 1.037 nan 8.270 nan 0.000 0.422 113 S N 2.001 117.649 115.700 -0.086 0.000 2.400 113 S HA -0.242 4.228 4.470 0.000 0.000 0.234 113 S C 0.987 175.563 174.600 -0.040 0.000 1.049 113 S CA 1.859 60.022 58.200 -0.062 0.000 1.039 113 S CB -0.319 62.846 63.200 -0.059 0.000 0.856 113 S HN 0.784 nan 8.310 nan 0.000 0.465 114 N N 1.071 119.749 118.700 -0.035 0.000 2.434 114 N HA 0.176 4.916 4.740 0.000 0.000 0.196 114 N C 1.270 176.765 175.510 -0.024 0.000 1.183 114 N CA 0.687 53.723 53.050 -0.023 0.000 0.849 114 N CB -0.101 38.377 38.487 -0.016 0.000 0.992 114 N HN 0.745 nan 8.380 nan 0.000 0.460 115 G N 0.483 109.264 108.800 -0.032 0.000 2.176 115 G HA2 -0.241 3.719 3.960 0.000 0.000 0.253 115 G HA3 -0.241 3.719 3.960 0.000 0.000 0.253 115 G C -0.571 174.306 174.900 -0.039 0.000 0.979 115 G CA 0.156 45.236 45.100 -0.034 0.000 0.641 115 G HN 0.468 nan 8.290 nan 0.000 0.530 116 D N 0.840 121.219 120.400 -0.034 0.000 2.339 116 D HA 0.523 5.163 4.640 0.000 0.000 0.245 116 D C 0.810 177.091 176.300 -0.032 0.000 1.115 116 D CA 0.111 54.091 54.000 -0.033 0.000 0.917 116 D CB 0.572 41.359 40.800 -0.020 0.000 1.192 116 D HN 0.460 nan 8.370 nan 0.000 0.428 117 Q N 0.341 120.112 119.800 -0.049 0.000 2.259 117 Q HA 0.517 4.857 4.340 0.000 0.000 0.249 117 Q C -0.989 175.013 176.000 0.002 0.000 0.914 117 Q CA -0.337 55.436 55.803 -0.049 0.000 0.904 117 Q CB 1.142 29.818 28.738 -0.102 0.000 1.213 117 Q HN 0.375 nan 8.270 nan 0.000 0.428 118 F N 2.594 122.469 119.950 -0.125 0.000 2.547 118 F HA 0.627 5.154 4.527 0.000 0.000 0.316 118 F C -1.909 173.814 175.800 -0.129 0.000 1.121 118 F CA -1.153 56.762 58.000 -0.141 0.000 0.911 118 F CB 1.241 40.145 39.000 -0.161 0.000 1.179 118 F HN 0.433 nan 8.300 nan 0.000 0.443 119 L N 6.724 127.812 121.223 -0.225 0.000 2.611 119 L HA 0.577 4.917 4.340 0.000 0.000 0.263 119 L C -1.551 175.182 176.870 -0.229 0.000 0.969 119 L CA -0.170 54.641 54.840 -0.048 0.000 0.894 119 L CB 1.438 43.474 42.059 -0.037 0.000 1.229 119 L HN 0.744 nan 8.230 nan 0.000 0.416 120 R N 2.938 123.393 120.500 -0.074 0.000 2.548 120 R HA 0.398 4.738 4.340 0.000 0.000 0.280 120 R C -1.680 174.719 176.300 0.164 0.000 1.061 120 R CA -0.627 55.409 56.100 -0.106 0.000 0.915 120 R CB 1.536 31.511 30.300 -0.541 0.000 1.210 120 R HN 0.558 nan 8.270 nan 0.000 0.442 121 Y N 2.945 123.155 120.300 -0.152 0.000 2.330 121 Y HA 0.490 5.040 4.550 0.000 0.000 0.341 121 Y C -0.652 175.181 175.900 -0.112 0.000 1.278 121 Y CA 0.665 58.604 58.100 -0.269 0.000 1.453 121 Y CB 1.228 39.108 38.460 -0.966 0.000 1.342 121 Y HN 0.313 nan 8.280 nan 0.000 0.590 122 V N 5.260 125.080 119.914 -0.156 0.000 2.850 122 V HA 0.232 4.352 4.120 0.000 0.000 0.276 122 V C -1.971 173.991 176.094 -0.219 0.000 1.467 122 V CA -0.560 61.696 62.300 -0.074 0.000 0.926 122 V CB 1.168 32.905 31.823 -0.142 0.000 1.131 122 V HN 1.006 nan 8.190 nan 0.000 0.453 123 N N 5.144 123.815 118.700 -0.048 0.000 2.453 123 N HA 0.521 5.261 4.740 0.000 0.000 0.290 123 N C 1.183 176.656 175.510 -0.062 0.000 1.250 123 N CA -0.475 52.530 53.050 -0.075 0.000 0.815 123 N CB 1.197 39.733 38.487 0.081 0.000 1.381 123 N HN 0.796 nan 8.380 nan 0.000 0.510 124 L N -2.008 119.146 121.223 -0.115 0.000 2.230 124 L HA -0.156 4.184 4.340 0.000 0.000 0.217 124 L C 0.710 177.503 176.870 -0.129 0.000 1.090 124 L CA 1.579 56.328 54.840 -0.151 0.000 0.771 124 L CB -0.522 41.356 42.059 -0.301 0.000 0.892 124 L HN 0.496 nan 8.230 nan 0.000 0.438 125 L N 0.789 121.959 121.223 -0.089 0.000 2.554 125 L HA 0.126 4.466 4.340 0.000 0.000 0.226 125 L C 1.605 178.506 176.870 0.052 0.000 1.137 125 L CA 0.940 55.753 54.840 -0.044 0.000 0.863 125 L CB -0.878 41.172 42.059 -0.017 0.000 0.985 125 L HN 0.750 nan 8.230 nan 0.000 0.451 126 G N 0.731 109.569 108.800 0.064 0.000 2.160 126 G HA2 -0.233 3.727 3.960 0.000 0.000 0.244 126 G HA3 -0.233 3.727 3.960 0.000 0.000 0.244 126 G C 0.064 175.031 174.900 0.112 0.000 1.022 126 G CA 0.162 45.343 45.100 0.136 0.000 0.741 126 G HN 0.143 nan 8.290 nan 0.000 0.508 127 V N 0.874 120.856 119.914 0.112 0.000 2.617 127 V HA 0.894 5.014 4.120 0.000 0.000 0.298 127 V C 0.761 176.949 176.094 0.157 0.000 1.048 127 V CA 0.438 62.823 62.300 0.142 0.000 0.964 127 V CB 1.712 33.641 31.823 0.177 0.000 1.004 127 V HN 1.024 nan 8.190 nan 0.000 0.466 128 T N 1.181 115.832 114.554 0.161 0.000 2.843 128 T HA 0.856 5.206 4.350 0.000 0.000 0.302 128 T C -1.283 173.535 174.700 0.198 0.000 1.232 128 T CA -0.743 61.422 62.100 0.109 0.000 1.009 128 T CB 2.167 71.172 68.868 0.228 0.000 1.254 128 T HN 1.079 nan 8.240 nan 0.000 0.504 129 Y N -2.514 117.869 120.300 0.138 0.000 2.527 129 Y HA 0.726 5.276 4.550 0.000 0.000 0.328 129 Y C -0.769 175.123 175.900 -0.013 0.000 1.216 129 Y CA -1.214 56.899 58.100 0.022 0.000 1.152 129 Y CB 0.618 39.050 38.460 -0.046 0.000 1.342 129 Y HN 0.756 nan 8.280 nan 0.000 0.465 130 S N 1.461 117.223 115.700 0.102 0.000 2.654 130 S HA 0.853 5.323 4.470 0.000 0.000 0.283 130 S C -0.680 173.952 174.600 0.054 0.000 1.180 130 S CA -0.049 58.135 58.200 -0.027 0.000 1.021 130 S CB 1.448 64.558 63.200 -0.150 0.000 1.018 130 S HN 0.973 nan 8.310 nan 0.000 0.532 131 S N 1.185 116.895 115.700 0.017 0.000 2.614 131 S HA 0.365 4.835 4.470 0.000 0.000 0.280 131 S C -2.677 171.927 174.600 0.007 0.000 1.111 131 S CA -0.834 57.379 58.200 0.021 0.000 0.847 131 S CB 0.776 64.012 63.200 0.060 0.000 1.079 131 S HN 0.327 nan 8.310 nan 0.000 0.452 132 P HA 0.038 nan 4.420 nan 0.000 0.219 132 P C 0.254 177.570 177.300 0.027 0.000 1.146 132 P CA 1.379 64.481 63.100 0.004 0.000 0.808 132 P CB -0.024 31.677 31.700 0.003 0.000 0.779 133 T N -2.893 111.682 114.554 0.036 0.000 2.900 133 T HA 0.717 5.067 4.350 0.000 0.000 0.295 133 T C -0.884 173.866 174.700 0.082 0.000 1.044 133 T CA -0.842 61.290 62.100 0.053 0.000 0.995 133 T CB 1.587 70.479 68.868 0.040 0.000 1.072 133 T HN -0.224 nan 8.240 nan 0.000 0.473 134 L N 1.031 122.318 121.223 0.106 0.000 2.526 134 L HA 0.781 5.121 4.340 0.000 0.000 0.263 134 L C -0.873 176.095 176.870 0.165 0.000 0.943 134 L CA -1.151 53.789 54.840 0.166 0.000 0.859 134 L CB 2.140 44.317 42.059 0.198 0.000 1.313 134 L HN 1.093 nan 8.230 nan 0.000 0.406 135 A N 0.911 123.849 122.820 0.197 0.000 2.486 135 A HA 0.801 5.121 4.320 0.000 0.000 0.300 135 A C -0.360 177.380 177.584 0.260 0.000 1.048 135 A CA -0.515 51.630 52.037 0.181 0.000 0.696 135 A CB 1.949 21.025 19.000 0.127 0.000 1.278 135 A HN 0.638 nan 8.150 nan 0.000 0.405 136 T N -0.050 114.639 114.554 0.226 0.000 2.909 136 T HA 0.530 4.880 4.350 0.000 0.000 0.289 136 T C 1.437 176.274 174.700 0.228 0.000 1.005 136 T CA 0.623 62.871 62.100 0.247 0.000 1.084 136 T CB 1.082 70.022 68.868 0.120 0.000 0.975 136 T HN 2.454 nan 8.240 nan 0.000 0.509 137 G N 2.301 111.243 108.800 0.236 0.000 2.999 137 G HA2 -0.425 3.535 3.960 0.000 0.000 0.335 137 G HA3 -0.425 3.535 3.960 0.000 0.000 0.335 137 G C 0.778 175.795 174.900 0.195 0.000 1.346 137 G CA 1.382 46.605 45.100 0.205 0.000 1.351 137 G HN 0.825 nan 8.290 nan 0.000 0.902 138 F N 3.229 123.276 119.950 0.162 0.000 2.234 138 F HA 0.198 4.725 4.527 0.000 0.000 0.299 138 F C 2.688 178.577 175.800 0.148 0.000 1.087 138 F CA 1.648 59.753 58.000 0.175 0.000 1.340 138 F CB -0.669 38.411 39.000 0.133 0.000 1.031 138 F HN 0.384 nan 8.300 nan 0.000 0.500 139 G N 0.097 109.094 108.800 0.330 0.000 2.771 139 G HA2 -0.338 3.622 3.960 0.000 0.000 0.214 139 G HA3 -0.338 3.622 3.960 0.000 0.000 0.214 139 G C 1.914 176.895 174.900 0.135 0.000 1.331 139 G CA 1.421 46.658 45.100 0.229 0.000 0.812 139 G HN 0.519 nan 8.290 nan 0.000 0.628 140 A N -0.303 122.549 122.820 0.054 0.000 2.054 140 A HA -0.324 3.996 4.320 0.000 0.000 0.225 140 A C 2.151 179.669 177.584 -0.109 0.000 1.209 140 A CA 2.562 54.565 52.037 -0.056 0.000 0.678 140 A CB -0.887 18.034 19.000 -0.132 0.000 0.823 140 A HN 0.638 nan 8.150 nan 0.000 0.484 141 H N -2.341 116.701 119.070 -0.046 0.000 2.372 141 H HA 0.135 4.691 4.556 0.000 0.000 0.301 141 H C 2.109 177.418 175.328 -0.031 0.000 1.065 141 H CA 1.649 57.643 56.048 -0.090 0.000 1.364 141 H CB -0.118 29.508 29.762 -0.226 0.000 1.406 141 H HN 0.534 nan 8.280 nan 0.000 0.521 142 M N -0.793 118.901 119.600 0.156 0.000 2.657 142 M HA 0.134 4.614 4.480 0.000 0.000 0.262 142 M C 2.419 178.790 176.300 0.117 0.000 1.213 142 M CA 0.551 55.946 55.300 0.159 0.000 1.182 142 M CB 0.410 33.166 32.600 0.261 0.000 1.303 142 M HN 0.157 nan 8.290 nan 0.000 0.501 143 A N 1.040 123.930 122.820 0.118 0.000 1.826 143 A HA -0.147 4.173 4.320 0.000 0.000 0.214 143 A C 1.586 179.200 177.584 0.050 0.000 1.212 143 A CA 1.807 53.889 52.037 0.075 0.000 0.605 143 A CB -1.035 18.012 19.000 0.078 0.000 0.861 143 A HN 0.428 nan 8.150 nan 0.000 0.447 144 N N 0.447 119.175 118.700 0.046 0.000 2.182 144 N HA -0.186 4.554 4.740 0.000 0.000 0.200 144 N C -0.904 174.617 175.510 0.019 0.000 0.989 144 N CA 2.401 55.467 53.050 0.027 0.000 0.907 144 N CB -1.613 36.879 38.487 0.008 0.000 1.048 144 N HN 0.341 nan 8.380 nan 0.000 0.494 145 P HA -0.142 nan 4.420 nan 0.000 0.213 145 P C 1.570 178.878 177.300 0.012 0.000 1.176 145 P CA 1.198 64.308 63.100 0.017 0.000 0.919 145 P CB -0.087 31.628 31.700 0.026 0.000 0.791 146 L N -1.779 119.453 121.223 0.014 0.000 2.046 146 L HA -0.155 4.185 4.340 0.000 0.000 0.208 146 L C 2.450 179.325 176.870 0.008 0.000 1.077 146 L CA 1.362 56.206 54.840 0.007 0.000 0.747 146 L CB -1.302 40.758 42.059 0.002 0.000 0.896 146 L HN -0.085 nan 8.230 nan 0.000 0.432 147 L N -0.617 120.614 121.223 0.015 0.000 2.265 147 L HA -0.139 4.201 4.340 0.000 0.000 0.215 147 L C 2.446 179.327 176.870 0.017 0.000 1.117 147 L CA 1.012 55.863 54.840 0.020 0.000 0.782 147 L CB -0.528 41.548 42.059 0.029 0.000 0.914 147 L HN 0.223 nan 8.230 nan 0.000 0.441 148 R N -0.049 120.458 120.500 0.011 0.000 2.297 148 R HA 0.018 4.358 4.340 0.000 0.000 0.197 148 R C 1.806 178.108 176.300 0.004 0.000 0.943 148 R CA 0.185 56.288 56.100 0.006 0.000 1.038 148 R CB 0.152 30.451 30.300 -0.000 0.000 0.957 148 R HN 0.339 nan 8.270 nan 0.000 0.484 149 K N 0.027 120.429 120.400 0.004 0.000 2.314 149 K HA 0.042 4.362 4.320 0.000 0.000 0.198 149 K C 1.639 178.241 176.600 0.003 0.000 1.045 149 K CA 0.542 56.830 56.287 0.002 0.000 0.988 149 K CB 0.531 33.031 32.500 0.000 0.000 0.783 149 K HN -0.026 nan 8.250 nan 0.000 0.484 150 V N 0.904 120.823 119.914 0.007 0.000 2.500 150 V HA -0.057 4.063 4.120 0.000 0.000 0.243 150 V C 1.043 177.145 176.094 0.014 0.000 1.039 150 V CA 0.697 63.003 62.300 0.011 0.000 1.053 150 V CB 0.426 32.258 31.823 0.015 0.000 0.695 150 V HN 0.086 nan 8.190 nan 0.000 0.463 151 V N -1.940 117.983 119.914 0.015 0.000 2.383 151 V HA 0.483 4.603 4.120 0.000 0.000 0.261 151 V C 0.531 176.629 176.094 0.006 0.000 0.987 151 V CA -0.395 61.913 62.300 0.014 0.000 0.853 151 V CB 0.699 32.536 31.823 0.023 0.000 1.095 151 V HN 0.175 nan 8.190 nan 0.000 0.461 152 D N 2.771 123.171 120.400 0.002 0.000 2.218 152 D HA -0.092 4.548 4.640 0.000 0.000 0.204 152 D C 1.148 177.444 176.300 -0.007 0.000 0.976 152 D CA 1.421 55.418 54.000 -0.004 0.000 0.853 152 D CB 0.512 41.309 40.800 -0.005 0.000 0.939 152 D HN 0.784 nan 8.370 nan 0.000 0.481 153 R N -0.407 120.090 120.500 -0.005 0.000 2.810 153 R HA 0.126 4.466 4.340 0.000 0.000 0.266 153 R C 0.849 177.145 176.300 -0.007 0.000 1.061 153 R CA -0.433 55.662 56.100 -0.009 0.000 0.943 153 R CB 0.100 30.393 30.300 -0.012 0.000 1.237 153 R HN -0.151 nan 8.270 nan 0.000 0.459 154 E N 0.571 120.763 120.200 -0.013 0.000 2.265 154 E HA -0.041 4.309 4.350 0.000 0.000 0.196 154 E C 0.432 177.026 176.600 -0.011 0.000 0.996 154 E CA 1.183 57.574 56.400 -0.015 0.000 0.832 154 E CB -0.190 29.497 29.700 -0.022 0.000 0.756 154 E HN 0.515 nan 8.360 nan 0.000 0.491 155 S N 1.230 116.926 115.700 -0.008 0.000 2.754 155 S HA 0.043 4.513 4.470 0.000 0.000 0.223 155 S C 0.236 174.836 174.600 0.000 0.000 0.951 155 S CA 0.193 58.390 58.200 -0.005 0.000 0.954 155 S CB 0.111 63.307 63.200 -0.006 0.000 0.780 155 S HN 0.201 nan 8.310 nan 0.000 0.509 156 D N 0.427 120.829 120.400 0.004 0.000 2.489 156 D HA 0.268 4.908 4.640 0.000 0.000 0.231 156 D C 1.553 177.866 176.300 0.022 0.000 1.114 156 D CA 0.002 54.009 54.000 0.011 0.000 0.842 156 D CB 0.053 40.859 40.800 0.011 0.000 1.133 156 D HN 0.314 nan 8.370 nan 0.000 0.506 157 I N 2.815 123.396 120.570 0.019 0.000 2.118 157 I HA -0.202 3.968 4.170 0.000 0.000 0.241 157 I C -0.496 175.643 176.117 0.037 0.000 1.070 157 I CA 1.443 62.761 61.300 0.028 0.000 1.327 157 I CB -1.756 36.246 38.000 0.003 0.000 1.034 157 I HN 0.028 nan 8.210 nan 0.000 0.405 158 P HA -0.215 nan 4.420 nan 0.000 0.217 158 P C 0.398 177.721 177.300 0.037 0.000 1.151 158 P CA 1.841 64.955 63.100 0.023 0.000 0.849 158 P CB -0.297 31.410 31.700 0.012 0.000 0.787 159 K N -0.494 119.926 120.400 0.034 0.000 2.811 159 K HA 0.300 4.620 4.320 0.000 0.000 0.217 159 K C -0.374 176.251 176.600 0.041 0.000 1.115 159 K CA -0.206 56.101 56.287 0.033 0.000 1.179 159 K CB -0.360 32.152 32.500 0.020 0.000 0.994 159 K HN -0.176 nan 8.250 nan 0.000 0.464 160 T N 1.801 116.396 114.554 0.069 0.000 3.154 160 T HA 0.043 4.393 4.350 0.000 0.000 0.381 160 T C -0.206 174.543 174.700 0.081 0.000 1.368 160 T CA -0.564 61.583 62.100 0.078 0.000 1.155 160 T CB 0.844 69.779 68.868 0.112 0.000 1.120 160 T HN 0.430 nan 8.240 nan 0.000 0.570 161 T N 1.276 115.841 114.554 0.017 0.000 2.905 161 T HA 0.013 4.363 4.350 0.000 0.000 0.299 161 T C 1.813 176.406 174.700 -0.177 0.000 1.024 161 T CA -0.414 61.664 62.100 -0.037 0.000 1.151 161 T CB 0.270 69.118 68.868 -0.033 0.000 0.987 161 T HN 0.266 nan 8.240 nan 0.000 0.535 162 V N 3.749 123.474 119.914 -0.315 0.000 2.527 162 V HA -0.223 3.897 4.120 0.000 0.000 0.255 162 V C 2.585 178.466 176.094 -0.354 0.000 1.081 162 V CA 2.090 64.010 62.300 -0.633 0.000 1.092 162 V CB -1.188 30.366 31.823 -0.448 0.000 0.673 162 V HN 0.820 nan 8.190 nan 0.000 0.470 163 Q N -0.393 119.293 119.800 -0.189 0.000 2.165 163 Q HA 0.032 4.372 4.340 0.000 0.000 0.197 163 Q C 2.272 178.215 176.000 -0.094 0.000 0.952 163 Q CA 1.108 56.842 55.803 -0.115 0.000 0.848 163 Q CB -0.617 28.079 28.738 -0.071 0.000 0.931 163 Q HN 0.479 nan 8.270 nan 0.000 0.470 164 V N 1.186 121.049 119.914 -0.085 0.000 2.392 164 V HA -0.297 3.823 4.120 0.000 0.000 0.249 164 V C 2.109 178.169 176.094 -0.056 0.000 1.059 164 V CA 1.779 64.046 62.300 -0.055 0.000 1.051 164 V CB -1.131 30.670 31.823 -0.036 0.000 0.658 164 V HN 0.416 nan 8.190 nan 0.000 0.455 165 A N -0.035 122.727 122.820 -0.097 0.000 1.835 165 A HA -0.289 4.031 4.320 0.000 0.000 0.215 165 A C 2.220 179.773 177.584 -0.053 0.000 1.199 165 A CA 2.113 54.104 52.037 -0.076 0.000 0.615 165 A CB -0.651 18.242 19.000 -0.178 0.000 0.838 165 A HN 0.609 nan 8.150 nan 0.000 0.444 166 E N 0.297 120.448 120.200 -0.082 0.000 2.026 166 E HA -0.324 4.026 4.350 0.000 0.000 0.206 166 E C 2.000 178.594 176.600 -0.009 0.000 1.028 166 E CA 2.213 58.593 56.400 -0.034 0.000 0.845 166 E CB -0.383 29.290 29.700 -0.045 0.000 0.772 166 E HN 0.785 nan 8.360 nan 0.000 0.462 167 E N 0.408 120.596 120.200 -0.019 0.000 2.086 167 E HA -0.298 4.052 4.350 0.000 0.000 0.200 167 E C 2.102 178.693 176.600 -0.015 0.000 1.012 167 E CA 1.430 57.823 56.400 -0.012 0.000 0.812 167 E CB -0.499 29.190 29.700 -0.019 0.000 0.743 167 E HN 0.343 nan 8.360 nan 0.000 0.453 168 A N 1.890 124.699 122.820 -0.018 0.000 1.851 168 A HA -0.155 4.165 4.320 0.000 0.000 0.216 168 A C 2.367 179.941 177.584 -0.015 0.000 1.195 168 A CA 1.557 53.584 52.037 -0.017 0.000 0.622 168 A CB -0.629 18.364 19.000 -0.011 0.000 0.831 168 A HN 0.320 nan 8.150 nan 0.000 0.444 169 I N 0.088 120.656 120.570 -0.004 0.000 2.502 169 I HA -0.180 3.990 4.170 0.000 0.000 0.258 169 I C 2.257 178.362 176.117 -0.020 0.000 1.172 169 I CA 1.231 62.531 61.300 -0.000 0.000 1.430 169 I CB -0.787 37.228 38.000 0.024 0.000 1.086 169 I HN 0.151 nan 8.210 nan 0.000 0.440 170 V N 0.179 120.088 119.914 -0.008 0.000 2.599 170 V HA -0.144 3.976 4.120 0.000 0.000 0.245 170 V C 2.213 178.274 176.094 -0.055 0.000 1.046 170 V CA 1.328 63.622 62.300 -0.010 0.000 1.065 170 V CB -0.679 31.181 31.823 0.063 0.000 0.703 170 V HN 0.481 nan 8.190 nan 0.000 0.464 171 N N 0.750 119.417 118.700 -0.054 0.000 2.149 171 N HA -0.218 4.522 4.740 0.000 0.000 0.188 171 N C 1.893 177.334 175.510 -0.115 0.000 1.019 171 N CA 1.422 54.418 53.050 -0.090 0.000 0.857 171 N CB -0.027 38.417 38.487 -0.071 0.000 0.997 171 N HN 0.452 nan 8.380 nan 0.000 0.426 172 A N 1.404 124.177 122.820 -0.079 0.000 1.883 172 A HA -0.143 4.177 4.320 0.000 0.000 0.217 172 A C 2.201 179.727 177.584 -0.098 0.000 1.186 172 A CA 1.253 53.249 52.037 -0.067 0.000 0.624 172 A CB -0.458 18.522 19.000 -0.034 0.000 0.822 172 A HN 0.337 nan 8.150 nan 0.000 0.444 173 M N -0.700 118.816 119.600 -0.141 0.000 2.279 173 M HA -0.121 4.359 4.480 0.000 0.000 0.264 173 M C 2.158 178.350 176.300 -0.179 0.000 1.062 173 M CA 1.785 56.950 55.300 -0.225 0.000 1.099 173 M CB -1.125 31.211 32.600 -0.440 0.000 1.394 173 M HN 0.683 nan 8.290 nan 0.000 0.426 174 R N 0.112 120.501 120.500 -0.186 0.000 2.073 174 R HA -0.061 4.279 4.340 0.000 0.000 0.229 174 R C 1.911 178.005 176.300 -0.343 0.000 1.120 174 R CA 1.219 57.165 56.100 -0.257 0.000 0.967 174 R CB -0.209 29.885 30.300 -0.345 0.000 0.862 174 R HN 0.161 nan 8.270 nan 0.000 0.436 175 V N 1.612 121.342 119.914 -0.307 0.000 2.343 175 V HA -0.226 3.894 4.120 0.000 0.000 0.247 175 V C 2.497 178.594 176.094 0.005 0.000 1.051 175 V CA 1.290 63.470 62.300 -0.200 0.000 1.036 175 V CB -0.478 31.282 31.823 -0.104 0.000 0.654 175 V HN 0.361 nan 8.190 nan 0.000 0.451 176 L N -0.974 120.254 121.223 0.008 0.000 2.127 176 L HA -0.228 4.112 4.340 0.000 0.000 0.211 176 L C 2.340 179.243 176.870 0.055 0.000 1.089 176 L CA 2.325 57.185 54.840 0.033 0.000 0.757 176 L CB -0.907 41.156 42.059 0.006 0.000 0.899 176 L HN 0.494 nan 8.230 nan 0.000 0.434 177 Y N -1.604 118.683 120.300 -0.021 0.000 2.519 177 Y HA -0.169 4.381 4.550 0.000 0.000 0.287 177 Y C 2.441 178.459 175.900 0.198 0.000 1.128 177 Y CA 0.941 59.078 58.100 0.062 0.000 1.282 177 Y CB -0.071 38.440 38.460 0.085 0.000 1.027 177 Y HN 0.084 nan 8.280 nan 0.000 0.551 178 Y N 0.054 120.452 120.300 0.164 0.000 2.314 178 Y HA -0.012 4.538 4.550 0.000 0.000 0.293 178 Y C 0.589 176.514 175.900 0.041 0.000 1.129 178 Y CA 0.245 58.401 58.100 0.092 0.000 1.201 178 Y CB 0.406 38.880 38.460 0.022 0.000 0.999 178 Y HN -0.147 nan 8.280 nan 0.000 0.541 179 R N 0.829 121.435 120.500 0.177 0.000 2.638 179 R HA 0.194 4.534 4.340 0.000 0.000 0.261 179 R C -1.845 174.447 176.300 -0.013 0.000 1.515 179 R CA -0.089 56.071 56.100 0.100 0.000 1.623 179 R CB 0.372 30.767 30.300 0.158 0.000 1.347 179 R HN 0.107 nan 8.270 nan 0.000 0.705 180 D N -0.361 119.945 120.400 -0.158 0.000 2.484 180 D HA 0.236 4.876 4.640 0.000 0.000 0.206 180 D C 0.437 176.564 176.300 -0.288 0.000 1.322 180 D CA -0.289 53.462 54.000 -0.415 0.000 0.913 180 D CB 1.474 41.790 40.800 -0.807 0.000 1.559 180 D HN 0.142 nan 8.370 nan 0.000 0.565 181 A N 4.074 126.781 122.820 -0.188 0.000 1.972 181 A HA -0.134 4.186 4.320 0.000 0.000 0.219 181 A C 1.790 179.300 177.584 -0.124 0.000 1.169 181 A CA 0.927 52.888 52.037 -0.127 0.000 0.635 181 A CB -0.114 18.853 19.000 -0.056 0.000 0.810 181 A HN 0.523 nan 8.150 nan 0.000 0.446 182 R N 0.945 121.364 120.500 -0.136 0.000 2.316 182 R HA 0.008 4.348 4.340 0.000 0.000 0.202 182 R C 0.755 177.017 176.300 -0.064 0.000 1.029 182 R CA 0.811 56.869 56.100 -0.070 0.000 1.018 182 R CB -0.837 29.444 30.300 -0.031 0.000 0.888 182 R HN 0.668 nan 8.270 nan 0.000 0.471 183 S N -0.497 115.127 115.700 -0.127 0.000 2.616 183 S HA 0.403 4.873 4.470 0.000 0.000 0.277 183 S C 0.166 174.774 174.600 0.013 0.000 1.234 183 S CA -0.673 57.494 58.200 -0.056 0.000 1.028 183 S CB 2.434 65.587 63.200 -0.079 0.000 0.988 183 S HN 0.042 nan 8.310 nan 0.000 0.522 184 S N -0.153 115.656 115.700 0.182 0.000 2.704 184 S HA 0.495 4.965 4.470 0.000 0.000 0.305 184 S C 0.791 175.729 174.600 0.563 0.000 1.107 184 S CA -0.912 57.483 58.200 0.325 0.000 0.993 184 S CB 1.562 64.900 63.200 0.229 0.000 1.110 184 S HN 0.828 nan 8.310 nan 0.000 0.534 185 R N 0.478 121.271 120.500 0.488 0.000 2.128 185 R HA 0.231 4.571 4.340 0.000 0.000 0.211 185 R C -0.246 176.189 176.300 0.225 0.000 1.067 185 R CA 0.286 56.468 56.100 0.137 0.000 1.010 185 R CB -0.169 30.111 30.300 -0.033 0.000 0.922 185 R HN 0.564 nan 8.270 nan 0.000 0.457 186 N N 0.068 118.895 118.700 0.213 0.000 2.513 186 N HA 0.230 4.970 4.740 0.000 0.000 0.274 186 N C -0.753 174.943 175.510 0.310 0.000 1.189 186 N CA 0.138 53.275 53.050 0.145 0.000 0.975 186 N CB 0.746 39.280 38.487 0.078 0.000 1.157 186 N HN 0.036 nan 8.380 nan 0.000 0.465 187 F N -2.656 117.310 119.950 0.026 0.000 3.052 187 F HA 0.694 5.221 4.527 0.000 0.000 0.323 187 F C -1.263 174.553 175.800 0.026 0.000 1.178 187 F CA -1.067 56.958 58.000 0.041 0.000 0.892 187 F CB 0.962 39.993 39.000 0.053 0.000 1.416 187 F HN 0.178 nan 8.300 nan 0.000 0.488 188 S N 1.636 117.572 115.700 0.393 0.000 2.736 188 S HA 0.641 5.111 4.470 0.000 0.000 0.285 188 S C -1.425 173.402 174.600 0.378 0.000 1.163 188 S CA -0.567 57.775 58.200 0.237 0.000 1.025 188 S CB 1.452 64.777 63.200 0.208 0.000 1.030 188 S HN 0.867 nan 8.310 nan 0.000 0.486 189 L N 3.192 124.605 121.223 0.315 0.000 2.334 189 L HA 0.983 5.323 4.340 0.000 0.000 0.272 189 L C -0.720 176.322 176.870 0.288 0.000 1.020 189 L CA -0.440 54.581 54.840 0.302 0.000 0.812 189 L CB 1.454 43.689 42.059 0.294 0.000 1.264 189 L HN 0.747 nan 8.230 nan 0.000 0.439 190 A N 5.021 127.985 122.820 0.240 0.000 2.520 190 A HA 0.723 5.043 4.320 0.000 0.000 0.298 190 A C -1.368 176.306 177.584 0.151 0.000 1.051 190 A CA -0.496 51.673 52.037 0.219 0.000 0.690 190 A CB 1.274 20.380 19.000 0.176 0.000 1.281 190 A HN 0.635 nan 8.150 nan 0.000 0.402 191 I N 1.592 122.245 120.570 0.138 0.000 2.569 191 I HA 0.490 4.660 4.170 0.000 0.000 0.296 191 I C -1.289 174.892 176.117 0.107 0.000 1.028 191 I CA -0.808 60.577 61.300 0.142 0.000 1.082 191 I CB 2.146 40.235 38.000 0.150 0.000 1.264 191 I HN 0.481 nan 8.210 nan 0.000 0.429 192 I N 4.167 124.797 120.570 0.101 0.000 2.521 192 I HA 0.295 4.465 4.170 0.000 0.000 0.277 192 I C -0.586 175.552 176.117 0.036 0.000 1.054 192 I CA -0.218 61.108 61.300 0.044 0.000 1.117 192 I CB 0.993 38.992 38.000 -0.002 0.000 1.217 192 I HN 0.375 nan 8.210 nan 0.000 0.469 193 D N 4.770 125.211 120.400 0.069 0.000 2.168 193 D HA 0.182 4.822 4.640 0.000 0.000 0.246 193 D C 1.083 177.394 176.300 0.019 0.000 1.050 193 D CA -0.420 53.623 54.000 0.071 0.000 0.857 193 D CB 1.975 42.869 40.800 0.156 0.000 1.169 193 D HN 0.621 nan 8.370 nan 0.000 0.453 194 K N 2.905 123.299 120.400 -0.010 0.000 2.360 194 K HA -0.109 4.211 4.320 0.000 0.000 0.201 194 K C 0.480 177.081 176.600 0.002 0.000 1.046 194 K CA 0.981 57.258 56.287 -0.016 0.000 0.945 194 K CB 0.278 32.760 32.500 -0.030 0.000 0.750 194 K HN 0.189 nan 8.250 nan 0.000 0.464 195 N N 0.746 119.458 118.700 0.021 0.000 2.414 195 N HA -0.081 4.659 4.740 0.000 0.000 0.189 195 N C 2.011 177.535 175.510 0.024 0.000 1.039 195 N CA 2.001 55.065 53.050 0.023 0.000 0.889 195 N CB -0.418 38.089 38.487 0.033 0.000 1.085 195 N HN 0.448 nan 8.380 nan 0.000 0.442 196 T N -1.831 112.745 114.554 0.037 0.000 2.812 196 T HA 0.304 4.654 4.350 0.000 0.000 0.264 196 T C 1.205 175.922 174.700 0.029 0.000 1.042 196 T CA 1.324 63.445 62.100 0.035 0.000 1.140 196 T CB -0.078 68.818 68.868 0.046 0.000 0.870 196 T HN 0.427 nan 8.240 nan 0.000 0.445 197 G N 1.065 109.883 108.800 0.030 0.000 2.408 197 G HA2 -0.023 3.937 3.960 0.000 0.000 0.204 197 G HA3 -0.023 3.937 3.960 0.000 0.000 0.204 197 G C -1.060 173.857 174.900 0.027 0.000 1.186 197 G CA -0.338 44.772 45.100 0.018 0.000 1.139 197 G HN 0.701 nan 8.290 nan 0.000 0.563 198 L N 1.152 122.387 121.223 0.020 0.000 2.312 198 L HA 0.691 5.031 4.340 0.000 0.000 0.281 198 L C -0.072 176.835 176.870 0.061 0.000 1.070 198 L CA -0.248 54.609 54.840 0.027 0.000 0.805 198 L CB 1.508 43.565 42.059 -0.004 0.000 1.174 198 L HN 0.690 nan 8.230 nan 0.000 0.434 199 T N 4.432 119.042 114.554 0.093 0.000 3.305 199 T HA 0.170 4.520 4.350 0.000 0.000 0.348 199 T C -0.380 174.439 174.700 0.199 0.000 1.394 199 T CA -0.288 61.885 62.100 0.121 0.000 1.549 199 T CB -0.168 68.755 68.868 0.091 0.000 0.962 199 T HN 0.260 nan 8.240 nan 0.000 0.609 200 F N 3.649 123.611 119.950 0.019 0.000 2.552 200 F HA 0.242 4.769 4.527 0.000 0.000 0.342 200 F C 0.991 176.798 175.800 0.011 0.000 1.257 200 F CA -1.139 56.873 58.000 0.020 0.000 1.058 200 F CB 0.036 39.044 39.000 0.013 0.000 1.288 200 F HN 0.319 nan 8.300 nan 0.000 0.627 201 K N 5.698 126.176 120.400 0.132 0.000 3.192 201 K HA 0.041 4.361 4.320 0.000 0.000 0.269 201 K C 0.647 177.143 176.600 -0.174 0.000 1.270 201 K CA -0.296 55.970 56.287 -0.034 0.000 1.249 201 K CB -0.122 32.389 32.500 0.018 0.000 1.528 201 K HN 0.544 nan 8.250 nan 0.000 0.360 202 K N 1.161 121.307 120.400 -0.423 0.000 2.542 202 K HA -0.156 4.164 4.320 0.000 0.000 0.276 202 K C -0.661 175.760 176.600 -0.299 0.000 0.963 202 K CA 0.583 56.591 56.287 -0.466 0.000 0.975 202 K CB 0.119 32.167 32.500 -0.753 0.000 0.901 202 K HN 0.469 nan 8.250 nan 0.000 0.506 203 N N 1.465 120.011 118.700 -0.258 0.000 2.492 203 N HA -0.201 4.539 4.740 0.000 0.000 0.297 203 N C -1.499 173.827 175.510 -0.307 0.000 1.456 203 N CA 0.751 53.657 53.050 -0.239 0.000 0.683 203 N CB -0.120 38.271 38.487 -0.160 0.000 1.007 203 N HN 0.271 nan 8.380 nan 0.000 0.478 204 L N 0.594 121.531 121.223 -0.477 0.000 2.403 204 L HA 0.597 4.937 4.340 0.000 0.000 0.253 204 L C -0.131 176.470 176.870 -0.447 0.000 1.045 204 L CA -0.812 53.720 54.840 -0.514 0.000 0.845 204 L CB 1.223 42.852 42.059 -0.716 0.000 1.447 204 L HN 0.352 nan 8.230 nan 0.000 0.411 205 Q N 0.363 120.009 119.800 -0.256 0.000 2.297 205 Q HA 0.646 4.986 4.340 0.000 0.000 0.269 205 Q C -0.808 175.191 176.000 -0.001 0.000 1.051 205 Q CA -0.843 54.899 55.803 -0.101 0.000 0.869 205 Q CB 2.827 31.528 28.738 -0.062 0.000 1.346 205 Q HN 0.379 nan 8.270 nan 0.000 0.457 206 V N 1.830 121.766 119.914 0.037 0.000 2.334 206 V HA 0.251 4.371 4.120 0.000 0.000 0.267 206 V C 0.288 176.383 176.094 0.001 0.000 1.040 206 V CA -0.475 61.854 62.300 0.048 0.000 0.866 206 V CB 0.733 32.511 31.823 -0.075 0.000 1.019 206 V HN 0.530 nan 8.190 nan 0.000 0.468 207 E N 3.039 123.253 120.200 0.023 0.000 2.243 207 E HA 0.388 4.738 4.350 0.000 0.000 0.260 207 E C 0.008 176.629 176.600 0.035 0.000 0.985 207 E CA -0.993 55.427 56.400 0.033 0.000 0.858 207 E CB 1.259 30.975 29.700 0.026 0.000 1.210 207 E HN 0.739 nan 8.360 nan 0.000 0.411 208 N N 0.486 119.221 118.700 0.059 0.000 2.422 208 N HA -0.201 4.539 4.740 0.000 0.000 0.289 208 N C -1.612 173.935 175.510 0.062 0.000 1.385 208 N CA 0.276 53.361 53.050 0.058 0.000 0.639 208 N CB -0.591 37.912 38.487 0.027 0.000 0.914 208 N HN 0.282 nan 8.380 nan 0.000 0.516 209 M N 2.472 122.134 119.600 0.102 0.000 2.386 209 M HA 0.344 4.824 4.480 0.000 0.000 0.293 209 M C -0.633 175.659 176.300 -0.012 0.000 1.120 209 M CA -0.576 54.749 55.300 0.041 0.000 0.909 209 M CB 2.280 34.882 32.600 0.004 0.000 1.661 209 M HN 0.079 nan 8.290 nan 0.000 0.452 210 K N 1.825 122.179 120.400 -0.077 0.000 2.263 210 K HA 0.244 4.564 4.320 0.000 0.000 0.282 210 K C -0.629 176.020 176.600 0.081 0.000 1.089 210 K CA 0.214 56.516 56.287 0.025 0.000 0.907 210 K CB 0.813 33.300 32.500 -0.020 0.000 1.148 210 K HN 0.749 nan 8.250 nan 0.000 0.470 211 W N 0.624 122.070 121.300 0.243 0.000 2.942 211 W HA 0.002 4.662 4.660 0.000 0.000 0.260 211 W C 1.533 178.107 176.519 0.092 0.000 1.101 211 W CA -0.303 57.142 57.345 0.167 0.000 1.436 211 W CB 0.357 29.853 29.460 0.059 0.000 0.883 211 W HN 0.663 nan 8.180 nan 0.000 0.646 212 D N 1.661 122.293 120.400 0.386 0.000 2.192 212 D HA -0.341 4.299 4.640 0.000 0.000 0.189 212 D C 1.848 178.251 176.300 0.171 0.000 1.007 212 D CA 2.541 56.676 54.000 0.225 0.000 0.859 212 D CB -0.509 40.409 40.800 0.197 0.000 0.936 212 D HN 0.212 nan 8.370 nan 0.000 0.447 213 F N -0.372 119.634 119.950 0.093 0.000 2.440 213 F HA -0.083 4.444 4.527 0.000 0.000 0.297 213 F C 1.875 177.717 175.800 0.071 0.000 1.077 213 F CA 0.746 58.785 58.000 0.065 0.000 1.462 213 F CB -0.658 38.369 39.000 0.045 0.000 1.101 213 F HN 0.033 nan 8.300 nan 0.000 0.584 214 A N 2.712 125.143 122.820 -0.648 0.000 1.883 214 A HA -0.268 4.052 4.320 0.000 0.000 0.217 214 A C 2.430 179.855 177.584 -0.264 0.000 1.186 214 A CA 2.265 53.959 52.037 -0.573 0.000 0.624 214 A CB -0.925 17.896 19.000 -0.299 0.000 0.822 214 A HN 0.670 nan 8.150 nan 0.000 0.444 215 K N -0.455 119.862 120.400 -0.138 0.000 2.228 215 K HA -0.245 4.075 4.320 0.000 0.000 0.205 215 K C 0.777 177.347 176.600 -0.050 0.000 1.045 215 K CA 1.850 58.095 56.287 -0.070 0.000 0.931 215 K CB -0.620 31.863 32.500 -0.028 0.000 0.727 215 K HN 0.453 nan 8.250 nan 0.000 0.458 216 D N 0.920 121.297 120.400 -0.039 0.000 2.269 216 D HA 0.022 4.662 4.640 0.000 0.000 0.208 216 D C 0.816 177.110 176.300 -0.009 0.000 0.963 216 D CA 0.603 54.604 54.000 0.001 0.000 0.864 216 D CB 0.023 40.859 40.800 0.059 0.000 0.936 216 D HN 0.303 nan 8.370 nan 0.000 0.505 217 I N 2.071 122.614 120.570 -0.045 0.000 2.416 217 I HA 0.069 4.239 4.170 0.000 0.000 0.288 217 I C 0.256 176.351 176.117 -0.036 0.000 1.051 217 I CA -0.101 61.181 61.300 -0.031 0.000 1.375 217 I CB 0.562 38.533 38.000 -0.049 0.000 1.407 217 I HN -0.209 nan 8.210 nan 0.000 0.516 218 K N 5.145 125.527 120.400 -0.030 0.000 2.581 218 K HA 0.737 5.057 4.320 0.000 0.000 0.249 218 K C -0.192 176.360 176.600 -0.080 0.000 0.966 218 K CA -0.723 55.535 56.287 -0.048 0.000 0.811 218 K CB 1.958 34.429 32.500 -0.048 0.000 1.223 218 K HN 0.769 nan 8.250 nan 0.000 0.438 219 G N 2.784 111.522 108.800 -0.102 0.000 2.512 219 G HA2 -0.326 3.634 3.960 0.000 0.000 0.240 219 G HA3 -0.326 3.634 3.960 0.000 0.000 0.240 219 G C -0.355 174.457 174.900 -0.146 0.000 1.246 219 G CA 0.356 45.305 45.100 -0.252 0.000 0.919 219 G HN 1.165 nan 8.290 nan 0.000 0.577 220 Y N -2.221 118.082 120.300 0.004 0.000 2.957 220 Y HA 0.588 5.138 4.550 0.000 0.000 0.274 220 Y C 1.282 177.187 175.900 0.009 0.000 1.065 220 Y CA 0.498 58.603 58.100 0.007 0.000 1.273 220 Y CB -0.222 38.242 38.460 0.006 0.000 1.358 220 Y HN 1.953 nan 8.280 nan 0.000 0.585 221 G N 0.226 108.966 108.800 -0.100 0.000 4.040 221 G HA2 -0.034 3.926 3.960 0.000 0.000 0.192 221 G HA3 -0.034 3.926 3.960 0.000 0.000 0.192 221 G C 0.884 175.740 174.900 -0.073 0.000 0.963 221 G CA 0.489 45.585 45.100 -0.007 0.000 0.886 221 G HN 0.373 nan 8.290 nan 0.000 0.333 222 T N -1.674 112.778 114.554 -0.171 0.000 3.098 222 T HA 0.295 4.645 4.350 0.000 0.000 0.246 222 T C 1.036 175.646 174.700 -0.150 0.000 0.983 222 T CA 0.476 62.503 62.100 -0.120 0.000 1.094 222 T CB -0.177 68.644 68.868 -0.079 0.000 1.035 222 T HN 0.163 nan 8.240 nan 0.000 0.456 223 Q N 3.047 122.698 119.800 -0.249 0.000 2.858 223 Q HA -0.097 4.243 4.340 0.000 0.000 0.326 223 Q C 1.002 176.920 176.000 -0.136 0.000 1.176 223 Q CA 0.371 56.051 55.803 -0.206 0.000 1.124 223 Q CB 0.372 28.931 28.738 -0.299 0.000 1.044 223 Q HN 0.743 nan 8.270 nan 0.000 0.423 224 K N 3.812 124.159 120.400 -0.089 0.000 2.017 224 K HA 0.029 4.349 4.320 0.000 0.000 0.207 224 K C 1.514 178.085 176.600 -0.049 0.000 1.035 224 K CA 0.329 56.580 56.287 -0.060 0.000 0.947 224 K CB -0.437 32.038 32.500 -0.043 0.000 0.749 224 K HN 0.517 nan 8.250 nan 0.000 0.443 225 I N 0.000 120.545 120.570 -0.042 0.000 2.984 225 I HA 0.000 4.170 4.170 0.000 0.000 0.288 225 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 225 I CB 0.000 37.984 38.000 -0.027 0.000 1.214 225 I HN 0.000 nan 8.210 nan 0.000 0.494