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 1a8p_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNLNVERVLS VHHWNDTLFS FKTTRNPSLR FENGQFVMIG LEVDGRPLMR DATA SEQUENCE AYSIASPNYE EHLEFFSIKV QNGPLTSRLQ HLKEGDELMV SRKPTGTLVT DATA SEQUENCE SDLLPGKHLY MLSTGTGLAP FMSLIQDPEV YERFEKVVLI HGVRQVNELA DATA SEQUENCE YQQFITEHLP QSEYFGEAVK EKLIYYPTVT RESFHNQGRL TDLMRSGKLF DATA SEQUENCE EDIGLPPINP QDDRAMICGS PSMLDESCEV LDGFGLKISP RMGEPGDYLI DATA SEQUENCE ERAFVEK 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 0.000 174.607 174.600 0.012 0.000 1.055 2 S CA 0.000 58.206 58.200 0.011 0.000 1.107 2 S CB 0.000 63.206 63.200 0.010 0.000 0.593 3 N N 3.232 121.940 118.700 0.013 0.000 3.052 3 N HA 0.209 4.963 4.740 0.024 0.000 0.302 3 N C -1.256 174.264 175.510 0.016 0.000 1.332 3 N CA -0.116 52.943 53.050 0.014 0.000 1.129 3 N CB 0.140 38.634 38.487 0.013 0.000 1.436 3 N HN 0.207 nan 8.380 nan 0.000 0.536 4 L N 1.305 122.538 121.223 0.017 0.000 2.385 4 L HA 0.337 4.691 4.340 0.024 0.000 0.273 4 L C -0.075 176.808 176.870 0.022 0.000 0.990 4 L CA -0.841 54.011 54.840 0.019 0.000 0.821 4 L CB 1.619 43.687 42.059 0.015 0.000 1.279 4 L HN 0.066 nan 8.230 nan 0.000 0.412 5 N N 1.658 120.375 118.700 0.029 0.000 2.513 5 N HA 0.393 5.148 4.740 0.024 0.000 0.274 5 N C -0.737 174.794 175.510 0.034 0.000 1.189 5 N CA -0.324 52.746 53.050 0.034 0.000 0.975 5 N CB 1.934 40.448 38.487 0.045 0.000 1.157 5 N HN 0.217 nan 8.380 nan 0.000 0.465 6 V N 2.174 122.109 119.914 0.035 0.000 2.334 6 V HA 0.220 4.355 4.120 0.024 0.000 0.281 6 V C 0.094 176.216 176.094 0.046 0.000 1.016 6 V CA -0.595 61.725 62.300 0.033 0.000 0.832 6 V CB 0.984 32.822 31.823 0.024 0.000 0.999 6 V HN 0.494 nan 8.190 nan 0.000 0.439 7 E N 4.391 124.626 120.200 0.058 0.000 2.232 7 E HA 0.606 4.970 4.350 0.024 0.000 0.264 7 E C -0.381 176.262 176.600 0.071 0.000 0.973 7 E CA -0.856 55.592 56.400 0.079 0.000 0.849 7 E CB 2.503 32.275 29.700 0.120 0.000 1.198 7 E HN 0.739 nan 8.360 nan 0.000 0.407 8 R N -1.150 119.397 120.500 0.078 0.000 2.670 8 R HA 0.584 4.939 4.340 0.024 0.000 0.289 8 R C -0.684 175.669 176.300 0.089 0.000 0.965 8 R CA -0.898 55.240 56.100 0.064 0.000 0.899 8 R CB 0.804 31.133 30.300 0.049 0.000 1.173 8 R HN 0.104 nan 8.270 nan 0.000 0.456 9 V N 4.678 124.636 119.914 0.074 0.000 2.479 9 V HA 0.022 4.156 4.120 0.024 0.000 0.281 9 V C 1.306 177.452 176.094 0.086 0.000 1.031 9 V CA -0.045 62.317 62.300 0.103 0.000 1.038 9 V CB 0.708 32.562 31.823 0.052 0.000 0.981 9 V HN 0.761 nan 8.190 nan 0.000 0.478 10 L N 3.822 125.105 121.223 0.101 0.000 2.307 10 L HA 0.180 4.535 4.340 0.024 0.000 0.211 10 L C 0.801 177.703 176.870 0.053 0.000 1.099 10 L CA 0.719 55.595 54.840 0.060 0.000 0.816 10 L CB 0.215 42.294 42.059 0.032 0.000 0.952 10 L HN 0.895 nan 8.230 nan 0.000 0.455 11 S N -1.187 114.565 115.700 0.087 0.000 2.622 11 S HA 0.513 4.997 4.470 0.024 0.000 0.275 11 S C -0.918 173.769 174.600 0.144 0.000 1.112 11 S CA -0.782 57.468 58.200 0.083 0.000 0.837 11 S CB 1.497 64.721 63.200 0.039 0.000 1.082 11 S HN -0.041 nan 8.310 nan 0.000 0.456 12 V N -0.804 119.189 119.914 0.131 0.000 3.078 12 V HA 0.970 5.104 4.120 0.024 0.000 0.311 12 V C -1.089 175.065 176.094 0.100 0.000 1.138 12 V CA -0.620 61.781 62.300 0.168 0.000 1.007 12 V CB 1.572 33.497 31.823 0.170 0.000 1.045 12 V HN 1.531 nan 8.190 nan 0.000 0.432 13 H N 1.712 120.701 119.070 -0.136 0.000 3.083 13 H HA 0.552 5.123 4.556 0.024 0.000 0.339 13 H C -1.301 173.719 175.328 -0.513 0.000 1.020 13 H CA -0.362 55.494 56.048 -0.320 0.000 1.360 13 H CB 1.510 30.964 29.762 -0.513 0.000 1.811 13 H HN 0.949 nan 8.280 nan 0.000 0.493 14 H N 4.695 123.322 119.070 -0.738 0.000 2.517 14 H HA 0.004 4.574 4.556 0.024 0.000 0.317 14 H C -0.057 174.893 175.328 -0.630 0.000 1.080 14 H CA -0.091 55.676 56.048 -0.468 0.000 1.301 14 H CB 0.976 30.607 29.762 -0.219 0.000 1.425 14 H HN 0.801 nan 8.280 nan 0.000 0.471 15 W N 2.232 123.552 121.300 0.033 0.000 2.480 15 W HA -0.121 4.555 4.660 0.026 0.000 0.299 15 W C 0.856 177.423 176.519 0.080 0.000 1.187 15 W CA 0.348 57.733 57.345 0.067 0.000 1.347 15 W CB 0.228 29.770 29.460 0.137 0.000 1.121 15 W HN 0.581 nan 8.180 nan 0.000 0.533 16 N N -0.906 117.997 118.700 0.339 0.000 3.364 16 N HA -0.051 4.704 4.740 0.024 0.000 0.294 16 N C 0.082 175.699 175.510 0.180 0.000 1.562 16 N CA 0.063 53.238 53.050 0.208 0.000 0.862 16 N CB -0.195 38.405 38.487 0.188 0.000 1.691 16 N HN -0.020 nan 8.380 nan 0.000 0.572 17 D N -1.610 118.856 120.400 0.110 0.000 2.378 17 D HA -0.053 4.601 4.640 0.024 0.000 0.227 17 D C 0.540 176.897 176.300 0.095 0.000 1.012 17 D CA 1.255 55.298 54.000 0.072 0.000 0.905 17 D CB -0.373 40.444 40.800 0.028 0.000 0.895 17 D HN 0.681 nan 8.370 nan 0.000 0.532 18 T N -2.722 111.920 114.554 0.146 0.000 3.058 18 T HA 0.351 4.715 4.350 0.024 0.000 0.278 18 T C 0.520 175.356 174.700 0.227 0.000 0.974 18 T CA -0.465 61.719 62.100 0.139 0.000 0.893 18 T CB 0.212 69.126 68.868 0.077 0.000 1.138 18 T HN 0.027 nan 8.240 nan 0.000 0.529 19 L N 1.813 123.248 121.223 0.352 0.000 2.409 19 L HA 0.865 5.219 4.340 0.024 0.000 0.262 19 L C -1.378 175.927 176.870 0.724 0.000 0.992 19 L CA -1.523 53.620 54.840 0.505 0.000 0.817 19 L CB 2.420 44.800 42.059 0.535 0.000 1.350 19 L HN 0.358 nan 8.230 nan 0.000 0.411 20 F N -0.671 119.536 119.950 0.430 0.000 2.703 20 F HA 0.763 5.304 4.527 0.024 0.000 0.308 20 F C -1.215 174.798 175.800 0.355 0.000 1.126 20 F CA -0.793 57.287 58.000 0.134 0.000 0.959 20 F CB 1.368 40.130 39.000 -0.396 0.000 1.297 20 F HN 0.267 nan 8.300 nan 0.000 0.441 21 S N 1.587 117.374 115.700 0.144 0.000 2.600 21 S HA 0.921 5.405 4.470 0.024 0.000 0.300 21 S C -1.429 173.287 174.600 0.194 0.000 1.087 21 S CA -0.626 57.674 58.200 0.167 0.000 0.965 21 S CB 1.921 65.324 63.200 0.338 0.000 1.089 21 S HN 0.902 nan 8.310 nan 0.000 0.496 22 F N -0.780 119.219 119.950 0.083 0.000 2.641 22 F HA 0.715 5.257 4.527 0.025 0.000 0.308 22 F C -1.274 174.594 175.800 0.113 0.000 1.105 22 F CA -1.128 56.927 58.000 0.091 0.000 0.964 22 F CB 1.059 40.127 39.000 0.112 0.000 1.294 22 F HN 0.283 nan 8.300 nan 0.000 0.442 23 K N 1.479 122.018 120.400 0.232 0.000 2.203 23 K HA 0.778 5.112 4.320 0.024 0.000 0.251 23 K C -0.682 176.056 176.600 0.229 0.000 0.944 23 K CA -0.794 55.570 56.287 0.129 0.000 0.829 23 K CB 2.403 34.888 32.500 -0.024 0.000 1.125 23 K HN 0.938 nan 8.250 nan 0.000 0.430 24 T N -2.498 112.189 114.554 0.221 0.000 2.838 24 T HA 0.380 4.744 4.350 0.024 0.000 0.292 24 T C 0.171 174.981 174.700 0.184 0.000 1.113 24 T CA -0.900 61.334 62.100 0.224 0.000 1.008 24 T CB 1.219 70.270 68.868 0.304 0.000 1.259 24 T HN 0.596 nan 8.240 nan 0.000 0.520 25 T N -0.313 114.333 114.554 0.153 0.000 2.766 25 T HA 0.517 4.881 4.350 0.024 0.000 0.295 25 T C -0.054 174.727 174.700 0.135 0.000 1.024 25 T CA -0.917 61.265 62.100 0.137 0.000 1.018 25 T CB 0.518 69.448 68.868 0.102 0.000 1.002 25 T HN 0.821 nan 8.240 nan 0.000 0.532 26 R N 1.284 121.853 120.500 0.116 0.000 2.514 26 R HA 0.274 4.628 4.340 0.024 0.000 0.296 26 R C -0.953 175.396 176.300 0.081 0.000 1.012 26 R CA -0.550 55.609 56.100 0.097 0.000 0.897 26 R CB 1.336 31.686 30.300 0.084 0.000 1.184 26 R HN 0.924 nan 8.270 nan 0.000 0.440 27 N N 4.851 123.597 118.700 0.076 0.000 2.475 27 N HA 0.078 4.832 4.740 0.024 0.000 0.267 27 N C -1.333 174.214 175.510 0.062 0.000 1.169 27 N CA -1.237 51.851 53.050 0.063 0.000 0.947 27 N CB 1.034 39.555 38.487 0.057 0.000 1.061 27 N HN 0.319 nan 8.380 nan 0.000 0.466 28 P HA -0.146 nan 4.420 nan 0.000 0.226 28 P C 0.596 177.923 177.300 0.044 0.000 1.146 28 P CA 0.894 64.021 63.100 0.046 0.000 0.773 28 P CB 0.073 31.795 31.700 0.036 0.000 0.772 29 S N -0.988 114.739 115.700 0.045 0.000 2.461 29 S HA -0.032 4.453 4.470 0.024 0.000 0.228 29 S C 0.954 175.585 174.600 0.052 0.000 1.005 29 S CA -0.167 58.057 58.200 0.040 0.000 0.942 29 S CB -1.053 62.167 63.200 0.034 0.000 0.776 29 S HN 0.073 nan 8.310 nan 0.000 0.514 30 L N 3.351 124.616 121.223 0.070 0.000 2.342 30 L HA 0.428 4.782 4.340 0.024 0.000 0.285 30 L C -0.236 176.724 176.870 0.149 0.000 1.095 30 L CA -0.184 54.715 54.840 0.098 0.000 0.843 30 L CB 0.065 42.184 42.059 0.100 0.000 1.201 30 L HN 0.129 nan 8.230 nan 0.000 0.445 31 R N 5.475 126.056 120.500 0.135 0.000 2.589 31 R HA 0.760 5.115 4.340 0.024 0.000 0.293 31 R C -1.169 175.262 176.300 0.218 0.000 0.963 31 R CA -0.578 55.594 56.100 0.120 0.000 0.905 31 R CB 1.706 32.027 30.300 0.035 0.000 1.144 31 R HN 0.620 nan 8.270 nan 0.000 0.459 32 F N -1.593 118.335 119.950 -0.037 0.000 2.686 32 F HA 0.541 5.082 4.527 0.024 0.000 0.311 32 F C -1.105 174.671 175.800 -0.040 0.000 1.128 32 F CA -1.442 56.532 58.000 -0.043 0.000 0.946 32 F CB 1.482 40.452 39.000 -0.049 0.000 1.336 32 F HN 0.205 nan 8.300 nan 0.000 0.457 33 E N 1.297 121.550 120.200 0.089 0.000 2.197 33 E HA 0.334 4.699 4.350 0.024 0.000 0.281 33 E C -0.941 175.733 176.600 0.122 0.000 0.995 33 E CA -0.687 55.707 56.400 -0.010 0.000 0.808 33 E CB 0.619 30.339 29.700 0.032 0.000 1.093 33 E HN 0.517 nan 8.360 nan 0.000 0.394 34 N N 2.636 121.337 118.700 0.003 0.000 2.411 34 N HA 0.140 4.894 4.740 0.024 0.000 0.265 34 N C 0.720 176.311 175.510 0.135 0.000 1.266 34 N CA 1.305 54.422 53.050 0.112 0.000 0.889 34 N CB 0.969 39.465 38.487 0.014 0.000 1.069 34 N HN 0.782 nan 8.380 nan 0.000 0.476 35 G N 1.556 110.450 108.800 0.157 0.000 2.231 35 G HA2 -0.207 3.768 3.960 0.024 0.000 0.206 35 G HA3 -0.207 3.768 3.960 0.024 0.000 0.206 35 G C 0.076 175.040 174.900 0.107 0.000 0.996 35 G CA -0.446 44.712 45.100 0.096 0.000 0.645 35 G HN 0.547 nan 8.290 nan 0.000 0.498 36 Q N -0.244 119.644 119.800 0.147 0.000 2.317 36 Q HA 0.631 4.985 4.340 0.024 0.000 0.229 36 Q C 0.113 176.182 176.000 0.114 0.000 0.984 36 Q CA -0.149 55.720 55.803 0.110 0.000 0.911 36 Q CB 0.810 29.588 28.738 0.066 0.000 1.217 36 Q HN 0.669 nan 8.270 nan 0.000 0.501 37 F N -1.731 118.216 119.950 -0.005 0.000 2.598 37 F HA 0.867 5.408 4.527 0.023 0.000 0.327 37 F C -0.941 174.868 175.800 0.015 0.000 1.057 37 F CA -1.048 56.953 58.000 0.001 0.000 0.957 37 F CB 0.851 39.856 39.000 0.009 0.000 1.278 37 F HN 0.329 nan 8.300 nan 0.000 0.484 38 V N 2.096 122.152 119.914 0.235 0.000 3.165 38 V HA 0.562 4.696 4.120 0.024 0.000 0.309 38 V C -1.203 175.032 176.094 0.236 0.000 1.267 38 V CA -1.238 61.128 62.300 0.110 0.000 1.067 38 V CB 2.637 34.493 31.823 0.054 0.000 1.082 38 V HN 0.844 nan 8.190 nan 0.000 0.451 39 M N 4.002 123.684 119.600 0.136 0.000 2.268 39 M HA 0.577 5.071 4.480 0.024 0.000 0.344 39 M C -0.614 175.702 176.300 0.027 0.000 1.106 39 M CA -0.264 55.109 55.300 0.122 0.000 1.010 39 M CB 0.970 33.630 32.600 0.101 0.000 1.649 39 M HN 0.655 nan 8.290 nan 0.000 0.443 40 I N -0.650 119.899 120.570 -0.035 0.000 2.785 40 I HA 1.094 5.278 4.170 0.024 0.000 0.302 40 I C -0.240 175.812 176.117 -0.109 0.000 1.069 40 I CA -0.571 60.629 61.300 -0.166 0.000 1.045 40 I CB 2.693 40.388 38.000 -0.509 0.000 1.236 40 I HN 0.698 nan 8.210 nan 0.000 0.429 41 G N 3.504 112.244 108.800 -0.101 0.000 2.495 41 G HA2 0.581 4.555 3.960 0.024 0.000 0.294 41 G HA3 0.581 4.555 3.960 0.024 0.000 0.294 41 G C -2.331 172.534 174.900 -0.057 0.000 1.397 41 G CA -0.688 44.374 45.100 -0.062 0.000 0.790 41 G HN 0.476 nan 8.290 nan 0.000 0.486 42 L N -0.029 121.172 121.223 -0.038 0.000 2.354 42 L HA 0.677 5.032 4.340 0.024 0.000 0.264 42 L C -0.210 176.651 176.870 -0.016 0.000 1.008 42 L CA -1.219 53.602 54.840 -0.032 0.000 0.819 42 L CB 1.844 43.881 42.059 -0.036 0.000 1.339 42 L HN 0.718 nan 8.230 nan 0.000 0.420 43 E N 1.522 121.714 120.200 -0.013 0.000 2.217 43 E HA 0.466 4.830 4.350 0.024 0.000 0.279 43 E C -1.125 175.472 176.600 -0.005 0.000 1.068 43 E CA -0.121 56.275 56.400 -0.007 0.000 0.882 43 E CB 0.519 30.216 29.700 -0.006 0.000 1.039 43 E HN 0.340 nan 8.360 nan 0.000 0.418 44 V N 1.546 121.459 119.914 -0.002 0.000 2.488 44 V HA 0.412 4.546 4.120 0.024 0.000 0.293 44 V C -0.760 175.335 176.094 0.001 0.000 1.027 44 V CA -1.031 61.269 62.300 -0.001 0.000 0.862 44 V CB 1.663 33.487 31.823 0.002 0.000 1.008 44 V HN 0.696 nan 8.190 nan 0.000 0.428 45 D N 3.820 124.220 120.400 -0.001 0.000 2.737 45 D HA -0.157 4.497 4.640 0.024 0.000 0.238 45 D C 1.336 177.636 176.300 0.001 0.000 1.157 45 D CA 2.153 56.153 54.000 -0.000 0.000 0.694 45 D CB -1.098 39.703 40.800 0.000 0.000 1.021 45 D HN 1.905 nan 8.370 nan 0.000 0.420 46 G N -0.736 108.064 108.800 0.001 0.000 2.317 46 G HA2 -0.313 3.661 3.960 0.024 0.000 0.227 46 G HA3 -0.313 3.661 3.960 0.024 0.000 0.227 46 G C 0.346 175.248 174.900 0.003 0.000 1.042 46 G CA 0.289 45.390 45.100 0.002 0.000 0.623 46 G HN 0.407 nan 8.290 nan 0.000 0.509 47 R N 0.646 121.148 120.500 0.003 0.000 2.807 47 R HA 0.585 4.940 4.340 0.024 0.000 0.276 47 R C -3.012 173.291 176.300 0.005 0.000 0.979 47 R CA -2.099 54.004 56.100 0.005 0.000 0.928 47 R CB 1.531 31.835 30.300 0.007 0.000 1.191 47 R HN 0.100 nan 8.270 nan 0.000 0.471 48 P HA 0.229 nan 4.420 nan 0.000 0.280 48 P C -0.461 176.844 177.300 0.007 0.000 1.244 48 P CA -0.324 62.779 63.100 0.004 0.000 0.784 48 P CB 0.697 32.400 31.700 0.004 0.000 0.913 49 L N 4.515 125.742 121.223 0.006 0.000 2.270 49 L HA 0.314 4.669 4.340 0.024 0.000 0.286 49 L C -0.385 176.494 176.870 0.017 0.000 1.059 49 L CA -0.308 54.539 54.840 0.013 0.000 0.839 49 L CB -0.012 42.054 42.059 0.012 0.000 1.221 49 L HN 0.239 nan 8.230 nan 0.000 0.431 50 M N 4.599 124.214 119.600 0.026 0.000 2.423 50 M HA 0.578 5.072 4.480 0.024 0.000 0.335 50 M C -0.438 175.900 176.300 0.064 0.000 1.177 50 M CA -0.441 54.881 55.300 0.037 0.000 1.038 50 M CB 1.681 34.303 32.600 0.036 0.000 1.641 50 M HN 0.402 nan 8.290 nan 0.000 0.455 51 R N 0.586 121.146 120.500 0.101 0.000 2.740 51 R HA 0.724 5.079 4.340 0.024 0.000 0.273 51 R C -1.081 175.342 176.300 0.205 0.000 0.998 51 R CA -0.825 55.361 56.100 0.143 0.000 0.900 51 R CB 2.013 32.437 30.300 0.206 0.000 1.223 51 R HN 0.850 nan 8.270 nan 0.000 0.466 52 A N 2.108 124.995 122.820 0.112 0.000 2.409 52 A HA 0.525 4.859 4.320 0.024 0.000 0.262 52 A C -1.177 176.428 177.584 0.036 0.000 1.113 52 A CA 0.313 52.417 52.037 0.111 0.000 0.790 52 A CB 0.078 19.010 19.000 -0.114 0.000 1.046 52 A HN 0.568 nan 8.150 nan 0.000 0.496 53 Y N 0.842 121.189 120.300 0.079 0.000 2.441 53 Y HA 0.311 4.875 4.550 0.024 0.000 0.334 53 Y C 0.424 176.455 175.900 0.219 0.000 1.061 53 Y CA -0.209 57.936 58.100 0.074 0.000 1.032 53 Y CB 2.283 40.725 38.460 -0.030 0.000 1.266 53 Y HN 0.669 nan 8.280 nan 0.000 0.441 54 S N 3.945 119.795 115.700 0.250 0.000 2.564 54 S HA 0.407 4.892 4.470 0.024 0.000 0.278 54 S C -0.075 174.625 174.600 0.166 0.000 1.333 54 S CA -0.439 57.875 58.200 0.189 0.000 1.048 54 S CB 0.204 63.423 63.200 0.033 0.000 0.900 54 S HN 0.407 nan 8.310 nan 0.000 0.505 55 I N 2.511 123.055 120.570 -0.042 0.000 2.396 55 I HA 0.170 4.354 4.170 0.024 0.000 0.289 55 I C 1.013 176.973 176.117 -0.261 0.000 1.056 55 I CA -0.237 60.850 61.300 -0.355 0.000 1.365 55 I CB 0.923 38.474 38.000 -0.749 0.000 1.407 55 I HN 0.770 nan 8.210 nan 0.000 0.509 56 A N 4.861 127.490 122.820 -0.317 0.000 2.278 56 A HA 0.178 4.512 4.320 0.024 0.000 0.212 56 A C 0.735 178.172 177.584 -0.244 0.000 1.213 56 A CA 0.002 51.900 52.037 -0.232 0.000 0.840 56 A CB -0.349 18.547 19.000 -0.173 0.000 0.866 56 A HN 0.698 nan 8.150 nan 0.000 0.489 57 S N -0.770 114.793 115.700 -0.228 0.000 2.566 57 S HA 0.716 5.200 4.470 0.024 0.000 0.298 57 S C -3.362 171.189 174.600 -0.083 0.000 1.083 57 S CA -1.917 56.184 58.200 -0.166 0.000 0.978 57 S CB 1.685 64.764 63.200 -0.202 0.000 1.073 57 S HN -0.019 nan 8.310 nan 0.000 0.491 58 P HA 0.228 nan 4.420 nan 0.000 0.271 58 P C 0.282 177.288 177.300 -0.489 0.000 1.216 58 P CA -0.450 62.407 63.100 -0.405 0.000 0.776 58 P CB 0.349 31.546 31.700 -0.838 0.000 0.881 59 N N 1.785 120.142 118.700 -0.572 0.000 2.573 59 N HA -0.202 4.553 4.740 0.024 0.000 0.187 59 N C 0.997 176.257 175.510 -0.417 0.000 1.107 59 N CA 1.216 53.787 53.050 -0.798 0.000 0.918 59 N CB -1.223 36.488 38.487 -1.293 0.000 0.966 59 N HN 0.531 nan 8.380 nan 0.000 0.448 60 Y N -0.872 119.311 120.300 -0.195 0.000 2.523 60 Y HA 0.405 4.969 4.550 0.023 0.000 0.279 60 Y C -0.015 175.830 175.900 -0.093 0.000 1.139 60 Y CA -1.021 57.000 58.100 -0.131 0.000 1.296 60 Y CB -0.604 37.794 38.460 -0.103 0.000 1.045 60 Y HN -0.063 nan 8.280 nan 0.000 0.538 61 E N 1.784 121.814 120.200 -0.285 0.000 2.313 61 E HA 0.111 4.476 4.350 0.024 0.000 0.272 61 E C -0.491 176.001 176.600 -0.180 0.000 1.038 61 E CA -0.402 55.873 56.400 -0.208 0.000 0.863 61 E CB 0.836 30.259 29.700 -0.460 0.000 1.060 61 E HN 0.409 nan 8.360 nan 0.000 0.402 62 E N 2.738 122.901 120.200 -0.061 0.000 2.354 62 E HA 0.050 4.414 4.350 0.024 0.000 0.260 62 E C -0.341 176.308 176.600 0.081 0.000 1.405 62 E CA -0.054 56.355 56.400 0.016 0.000 1.728 62 E CB -0.246 29.494 29.700 0.067 0.000 1.471 62 E HN 0.426 nan 8.360 nan 0.000 0.441 63 H N -1.544 117.549 119.070 0.039 0.000 2.950 63 H HA 0.400 4.970 4.556 0.024 0.000 0.307 63 H C -1.447 173.871 175.328 -0.017 0.000 1.403 63 H CA -1.000 55.064 56.048 0.027 0.000 1.145 63 H CB 0.662 30.442 29.762 0.031 0.000 1.844 63 H HN -0.046 nan 8.280 nan 0.000 0.515 64 L N 0.815 122.117 121.223 0.133 0.000 2.341 64 L HA 0.523 4.877 4.340 0.024 0.000 0.267 64 L C -0.246 176.551 176.870 -0.121 0.000 1.009 64 L CA -0.687 54.081 54.840 -0.121 0.000 0.819 64 L CB 2.440 44.369 42.059 -0.217 0.000 1.323 64 L HN 0.704 nan 8.230 nan 0.000 0.425 65 E N 1.069 120.999 120.200 -0.450 0.000 2.314 65 E HA 0.587 4.951 4.350 0.024 0.000 0.272 65 E C -1.931 174.199 176.600 -0.783 0.000 0.884 65 E CA -0.551 55.606 56.400 -0.405 0.000 0.753 65 E CB 1.992 31.601 29.700 -0.151 0.000 1.213 65 E HN 0.306 nan 8.360 nan 0.000 0.432 66 F N 2.734 122.396 119.950 -0.481 0.000 2.551 66 F HA 0.453 4.994 4.527 0.024 0.000 0.316 66 F C -0.746 174.876 175.800 -0.296 0.000 1.089 66 F CA -0.877 56.827 58.000 -0.493 0.000 0.915 66 F CB 1.470 39.926 39.000 -0.908 0.000 1.186 66 F HN 0.361 nan 8.300 nan 0.000 0.456 67 F N 2.930 122.896 119.950 0.027 0.000 2.375 67 F HA 0.639 5.180 4.527 0.024 0.000 0.361 67 F C -0.337 175.527 175.800 0.107 0.000 1.117 67 F CA -1.008 57.052 58.000 0.100 0.000 1.037 67 F CB 0.943 40.053 39.000 0.184 0.000 1.192 67 F HN 0.320 nan 8.300 nan 0.000 0.452 68 S N 6.013 121.621 115.700 -0.153 0.000 2.600 68 S HA 0.754 5.238 4.470 0.024 0.000 0.300 68 S C -0.975 173.493 174.600 -0.220 0.000 1.087 68 S CA -0.604 57.485 58.200 -0.185 0.000 0.965 68 S CB 1.277 64.337 63.200 -0.234 0.000 1.089 68 S HN 0.636 nan 8.310 nan 0.000 0.496 69 I N 2.163 122.683 120.570 -0.083 0.000 2.783 69 I HA 0.540 4.725 4.170 0.024 0.000 0.312 69 I C -0.623 175.609 176.117 0.192 0.000 0.988 69 I CA -0.312 60.980 61.300 -0.014 0.000 1.182 69 I CB 1.232 39.148 38.000 -0.140 0.000 1.368 69 I HN 0.634 nan 8.210 nan 0.000 0.511 70 K N 4.555 125.055 120.400 0.166 0.000 2.572 70 K HA 0.493 4.827 4.320 0.024 0.000 0.244 70 K C -1.592 175.032 176.600 0.040 0.000 0.965 70 K CA -0.582 55.795 56.287 0.151 0.000 0.943 70 K CB 1.561 34.145 32.500 0.140 0.000 1.154 70 K HN 0.354 nan 8.250 nan 0.000 0.447 71 V N 3.087 123.010 119.914 0.015 0.000 2.481 71 V HA 0.042 4.176 4.120 0.024 0.000 0.286 71 V C 1.444 177.529 176.094 -0.016 0.000 1.042 71 V CA -0.516 61.770 62.300 -0.023 0.000 0.928 71 V CB 1.542 33.338 31.823 -0.044 0.000 0.986 71 V HN 0.729 nan 8.190 nan 0.000 0.462 72 Q N 4.164 123.951 119.800 -0.021 0.000 2.012 72 Q HA -0.206 4.149 4.340 0.024 0.000 0.211 72 Q C 0.971 176.965 176.000 -0.010 0.000 1.009 72 Q CA 2.176 57.970 55.803 -0.015 0.000 0.866 72 Q CB -0.203 28.526 28.738 -0.015 0.000 0.945 72 Q HN 0.941 nan 8.270 nan 0.000 0.414 73 N N -0.449 118.245 118.700 -0.010 0.000 2.479 73 N HA 0.225 4.979 4.740 0.024 0.000 0.285 73 N C 0.502 176.011 175.510 -0.002 0.000 1.075 73 N CA 0.417 53.464 53.050 -0.004 0.000 0.967 73 N CB 1.390 39.874 38.487 -0.005 0.000 1.137 73 N HN 0.268 nan 8.380 nan 0.000 0.472 74 G N 1.861 110.664 108.800 0.006 0.000 2.751 74 G HA2 0.003 3.977 3.960 0.024 0.000 0.187 74 G HA3 0.003 3.977 3.960 0.024 0.000 0.187 74 G C -0.918 173.990 174.900 0.013 0.000 1.733 74 G CA -0.009 45.099 45.100 0.013 0.000 0.898 74 G HN 0.640 nan 8.290 nan 0.000 0.408 75 P HA 0.081 nan 4.420 nan 0.000 0.245 75 P C 1.600 178.914 177.300 0.023 0.000 1.212 75 P CA 0.335 63.446 63.100 0.018 0.000 0.774 75 P CB 0.341 32.050 31.700 0.015 0.000 0.999 76 L N 1.218 122.462 121.223 0.034 0.000 2.062 76 L HA -0.014 4.340 4.340 0.024 0.000 0.202 76 L C 2.454 179.355 176.870 0.052 0.000 1.079 76 L CA 2.519 57.386 54.840 0.044 0.000 0.755 76 L CB -1.568 40.534 42.059 0.071 0.000 0.913 76 L HN -0.042 nan 8.230 nan 0.000 0.445 77 T N -2.884 111.717 114.554 0.079 0.000 2.977 77 T HA -0.128 4.236 4.350 0.024 0.000 0.271 77 T C 1.877 176.583 174.700 0.009 0.000 1.105 77 T CA 1.158 63.320 62.100 0.102 0.000 1.116 77 T CB -0.944 68.016 68.868 0.152 0.000 0.878 77 T HN 0.510 nan 8.240 nan 0.000 0.509 78 S N 1.567 117.264 115.700 -0.005 0.000 2.423 78 S HA 0.010 4.494 4.470 0.024 0.000 0.231 78 S C 2.099 176.668 174.600 -0.051 0.000 1.014 78 S CA 0.241 58.421 58.200 -0.034 0.000 0.965 78 S CB -0.297 62.907 63.200 0.007 0.000 0.785 78 S HN 0.623 nan 8.310 nan 0.000 0.495 79 R N -0.273 120.219 120.500 -0.013 0.000 2.142 79 R HA 0.385 4.739 4.340 0.024 0.000 0.204 79 R C 2.076 178.352 176.300 -0.040 0.000 1.059 79 R CA 0.322 56.448 56.100 0.043 0.000 1.055 79 R CB -0.591 29.736 30.300 0.044 0.000 0.976 79 R HN 0.251 nan 8.270 nan 0.000 0.483 80 L N 2.619 123.818 121.223 -0.041 0.000 2.127 80 L HA -0.214 4.141 4.340 0.024 0.000 0.211 80 L C 2.345 179.152 176.870 -0.106 0.000 1.089 80 L CA 1.780 56.605 54.840 -0.025 0.000 0.757 80 L CB -0.414 41.703 42.059 0.096 0.000 0.899 80 L HN 0.233 nan 8.230 nan 0.000 0.434 81 Q N -2.240 117.351 119.800 -0.348 0.000 2.291 81 Q HA -0.206 4.148 4.340 0.024 0.000 0.206 81 Q C 0.980 176.605 176.000 -0.624 0.000 0.976 81 Q CA 1.609 56.925 55.803 -0.811 0.000 0.875 81 Q CB -0.571 27.742 28.738 -0.708 0.000 0.927 81 Q HN 0.573 nan 8.270 nan 0.000 0.450 82 H N -0.132 118.823 119.070 -0.191 0.000 2.524 82 H HA 0.192 4.763 4.556 0.024 0.000 0.280 82 H C -0.038 175.226 175.328 -0.107 0.000 1.018 82 H CA -0.464 55.504 56.048 -0.134 0.000 1.165 82 H CB 0.065 29.766 29.762 -0.102 0.000 1.411 82 H HN 0.160 nan 8.280 nan 0.000 0.569 83 L N 2.094 123.277 121.223 -0.066 0.000 2.540 83 L HA -0.027 4.328 4.340 0.024 0.000 0.276 83 L C 0.329 177.185 176.870 -0.024 0.000 1.212 83 L CA 0.868 55.656 54.840 -0.086 0.000 0.893 83 L CB 0.216 42.139 42.059 -0.226 0.000 1.138 83 L HN 0.058 nan 8.230 nan 0.000 0.491 84 K N 3.002 123.390 120.400 -0.020 0.000 2.340 84 K HA 0.342 4.676 4.320 0.024 0.000 0.244 84 K C -0.842 175.762 176.600 0.007 0.000 0.973 84 K CA -0.952 55.338 56.287 0.006 0.000 0.828 84 K CB 1.553 34.055 32.500 0.002 0.000 1.226 84 K HN 0.538 nan 8.250 nan 0.000 0.437 85 E N 0.422 120.636 120.200 0.023 0.000 2.417 85 E HA 0.030 4.395 4.350 0.024 0.000 0.261 85 E C 0.415 177.027 176.600 0.018 0.000 1.000 85 E CA 1.088 57.505 56.400 0.029 0.000 0.919 85 E CB 0.093 29.812 29.700 0.031 0.000 0.955 85 E HN 0.762 nan 8.360 nan 0.000 0.455 86 G N 4.167 112.980 108.800 0.021 0.000 2.259 86 G HA2 -0.217 3.757 3.960 0.024 0.000 0.217 86 G HA3 -0.217 3.757 3.960 0.024 0.000 0.217 86 G C -0.084 174.821 174.900 0.008 0.000 1.001 86 G CA 0.006 45.116 45.100 0.016 0.000 0.627 86 G HN 0.638 nan 8.290 nan 0.000 0.501 87 D N 1.599 121.997 120.400 -0.003 0.000 2.400 87 D HA 0.484 5.138 4.640 0.024 0.000 0.238 87 D C 0.712 177.003 176.300 -0.014 0.000 1.157 87 D CA 0.440 54.429 54.000 -0.018 0.000 0.889 87 D CB 0.617 41.391 40.800 -0.043 0.000 1.199 87 D HN 0.532 nan 8.370 nan 0.000 0.436 88 E N 0.095 120.285 120.200 -0.016 0.000 2.222 88 E HA 0.600 4.965 4.350 0.024 0.000 0.272 88 E C -0.772 175.814 176.600 -0.023 0.000 0.982 88 E CA -0.843 55.553 56.400 -0.006 0.000 0.842 88 E CB 1.919 31.620 29.700 0.001 0.000 1.144 88 E HN 0.177 nan 8.360 nan 0.000 0.397 89 L N 1.885 123.104 121.223 -0.007 0.000 2.434 89 L HA 0.456 4.811 4.340 0.024 0.000 0.260 89 L C -1.483 175.384 176.870 -0.005 0.000 0.983 89 L CA -0.338 54.487 54.840 -0.025 0.000 0.820 89 L CB 1.803 43.848 42.059 -0.024 0.000 1.361 89 L HN 0.557 nan 8.230 nan 0.000 0.410 90 M N 4.124 123.711 119.600 -0.021 0.000 2.209 90 M HA 0.599 5.094 4.480 0.024 0.000 0.355 90 M C -1.190 175.102 176.300 -0.014 0.000 1.171 90 M CA -0.762 54.533 55.300 -0.007 0.000 1.069 90 M CB 1.709 34.305 32.600 -0.007 0.000 1.622 90 M HN 0.304 nan 8.290 nan 0.000 0.459 91 V N 1.685 121.607 119.914 0.012 0.000 2.656 91 V HA 0.416 4.550 4.120 0.024 0.000 0.307 91 V C 0.081 176.193 176.094 0.029 0.000 1.051 91 V CA -0.907 61.406 62.300 0.022 0.000 0.893 91 V CB 2.039 33.905 31.823 0.070 0.000 0.999 91 V HN 1.025 nan 8.190 nan 0.000 0.426 92 S N 4.862 120.579 115.700 0.029 0.000 2.606 92 S HA 0.322 4.806 4.470 0.024 0.000 0.257 92 S C 0.872 175.487 174.600 0.025 0.000 1.327 92 S CA -0.420 57.795 58.200 0.025 0.000 0.984 92 S CB 0.844 64.059 63.200 0.024 0.000 0.941 92 S HN 0.647 nan 8.310 nan 0.000 0.576 93 R N 0.423 120.934 120.500 0.018 0.000 2.140 93 R HA 0.205 4.559 4.340 0.024 0.000 0.213 93 R C 0.003 176.312 176.300 0.014 0.000 1.059 93 R CA 0.801 56.913 56.100 0.020 0.000 1.000 93 R CB -0.215 30.096 30.300 0.017 0.000 0.910 93 R HN 0.613 nan 8.270 nan 0.000 0.455 94 K N 1.358 121.756 120.400 -0.003 0.000 2.450 94 K HA 0.373 4.707 4.320 0.024 0.000 0.257 94 K C -2.545 174.017 176.600 -0.064 0.000 0.953 94 K CA -1.762 54.513 56.287 -0.019 0.000 0.844 94 K CB 2.137 34.624 32.500 -0.021 0.000 1.103 94 K HN -0.139 nan 8.250 nan 0.000 0.429 95 P HA 0.212 nan 4.420 nan 0.000 0.274 95 P C -0.373 176.788 177.300 -0.233 0.000 1.246 95 P CA -0.360 62.648 63.100 -0.153 0.000 0.795 95 P CB 1.028 32.703 31.700 -0.043 0.000 1.006 96 T N -1.452 112.824 114.554 -0.464 0.000 2.648 96 T HA 0.684 5.048 4.350 0.024 0.000 0.304 96 T C -1.164 173.202 174.700 -0.558 0.000 1.312 96 T CA 0.129 61.962 62.100 -0.445 0.000 1.023 96 T CB 0.749 69.361 68.868 -0.426 0.000 1.612 96 T HN 0.766 nan 8.240 nan 0.000 0.487 97 G N -0.090 108.570 108.800 -0.233 0.000 2.362 97 G HA2 0.235 4.209 3.960 0.024 0.000 0.656 97 G HA3 0.235 4.209 3.960 0.024 0.000 0.656 97 G C 0.347 175.319 174.900 0.120 0.000 1.376 97 G CA 0.784 45.963 45.100 0.132 0.000 0.971 97 G HN 1.450 nan 8.290 nan 0.000 0.636 98 T N -1.774 112.876 114.554 0.160 0.000 3.040 98 T HA 0.312 4.677 4.350 0.024 0.000 0.250 98 T C 1.030 175.789 174.700 0.098 0.000 1.058 98 T CA 0.404 62.564 62.100 0.101 0.000 0.988 98 T CB 0.185 69.103 68.868 0.084 0.000 0.993 98 T HN 0.509 nan 8.240 nan 0.000 0.519 99 L N 4.005 125.297 121.223 0.115 0.000 2.423 99 L HA 0.432 4.786 4.340 0.024 0.000 0.249 99 L C -0.171 176.770 176.870 0.118 0.000 1.276 99 L CA -0.723 54.189 54.840 0.120 0.000 1.199 99 L CB -0.383 41.732 42.059 0.093 0.000 1.407 99 L HN 0.333 nan 8.230 nan 0.000 0.410 100 V N -2.211 117.765 119.914 0.105 0.000 2.735 100 V HA 0.511 4.645 4.120 0.024 0.000 0.310 100 V C 1.148 177.299 176.094 0.095 0.000 1.061 100 V CA -0.268 62.087 62.300 0.091 0.000 0.913 100 V CB 1.236 33.099 31.823 0.065 0.000 1.005 100 V HN 0.480 nan 8.190 nan 0.000 0.428 101 T N -0.356 114.257 114.554 0.098 0.000 2.929 101 T HA -0.172 4.192 4.350 0.024 0.000 0.271 101 T C 1.735 176.490 174.700 0.092 0.000 1.085 101 T CA 1.728 63.901 62.100 0.121 0.000 1.125 101 T CB -0.596 68.352 68.868 0.132 0.000 0.874 101 T HN 1.224 nan 8.240 nan 0.000 0.494 102 S N 1.499 117.234 115.700 0.058 0.000 2.447 102 S HA -0.071 4.414 4.470 0.024 0.000 0.233 102 S C 1.214 175.838 174.600 0.039 0.000 1.006 102 S CA 0.741 58.962 58.200 0.036 0.000 0.957 102 S CB -0.312 62.900 63.200 0.020 0.000 0.773 102 S HN 0.413 nan 8.310 nan 0.000 0.507 103 D N 0.788 121.218 120.400 0.051 0.000 2.336 103 D HA 0.328 4.982 4.640 0.024 0.000 0.228 103 D C -0.813 175.522 176.300 0.058 0.000 1.120 103 D CA 0.015 54.041 54.000 0.043 0.000 0.839 103 D CB 0.097 40.919 40.800 0.037 0.000 0.932 103 D HN 0.266 nan 8.370 nan 0.000 0.509 104 L N 1.123 122.397 121.223 0.085 0.000 2.287 104 L HA 0.334 4.689 4.340 0.024 0.000 0.287 104 L C -0.175 176.756 176.870 0.102 0.000 1.022 104 L CA -0.617 54.296 54.840 0.123 0.000 0.814 104 L CB 1.377 43.559 42.059 0.205 0.000 1.217 104 L HN -0.138 nan 8.230 nan 0.000 0.420 105 L N 6.405 127.681 121.223 0.087 0.000 2.467 105 L HA 0.254 4.609 4.340 0.024 0.000 0.270 105 L C -1.640 175.271 176.870 0.068 0.000 1.205 105 L CA -1.595 53.280 54.840 0.058 0.000 0.828 105 L CB 0.138 42.227 42.059 0.050 0.000 1.101 105 L HN 0.482 nan 8.230 nan 0.000 0.479 106 P HA 0.095 nan 4.420 nan 0.000 0.265 106 P C -0.288 177.020 177.300 0.013 0.000 1.187 106 P CA 0.126 63.202 63.100 -0.040 0.000 0.766 106 P CB 0.901 32.559 31.700 -0.070 0.000 0.820 107 G N 1.653 110.456 108.800 0.006 0.000 2.634 107 G HA2 0.446 4.421 3.960 0.024 0.000 0.309 107 G HA3 0.446 4.421 3.960 0.024 0.000 0.309 107 G C -0.155 174.787 174.900 0.069 0.000 1.299 107 G CA -0.592 44.565 45.100 0.095 0.000 0.798 107 G HN 0.462 nan 8.290 nan 0.000 0.490 108 K N -1.499 118.938 120.400 0.063 0.000 2.464 108 K HA 0.332 4.667 4.320 0.024 0.000 0.206 108 K C -0.107 176.515 176.600 0.036 0.000 1.186 108 K CA -0.061 56.203 56.287 -0.037 0.000 0.990 108 K CB 0.640 32.964 32.500 -0.294 0.000 1.003 108 K HN 0.532 nan 8.250 nan 0.000 0.562 109 H N 0.721 119.947 119.070 0.260 0.000 2.589 109 H HA 0.399 4.955 4.556 -0.001 0.000 0.351 109 H C -1.666 173.568 175.328 -0.157 0.000 1.074 109 H CA -0.933 55.148 56.048 0.055 0.000 1.203 109 H CB 2.564 32.375 29.762 0.081 0.000 1.558 109 H HN -0.076 nan 8.280 nan 0.000 0.522 110 L N 4.422 125.408 121.223 -0.395 0.000 2.316 110 L HA 0.352 4.706 4.340 0.024 0.000 0.280 110 L C -1.332 175.315 176.870 -0.372 0.000 1.006 110 L CA -0.803 53.647 54.840 -0.649 0.000 0.836 110 L CB 0.385 41.651 42.059 -1.320 0.000 1.221 110 L HN 0.698 nan 8.230 nan 0.000 0.418 111 Y N 4.787 124.933 120.300 -0.256 0.000 2.327 111 Y HA 0.354 4.913 4.550 0.015 0.000 0.336 111 Y C 0.368 176.099 175.900 -0.282 0.000 1.035 111 Y CA -0.293 57.683 58.100 -0.206 0.000 1.165 111 Y CB 1.462 39.847 38.460 -0.124 0.000 1.181 111 Y HN 0.456 nan 8.280 nan 0.000 0.494 112 M N 6.137 125.557 119.600 -0.299 0.000 2.036 112 M HA 0.372 4.866 4.480 0.024 0.000 0.337 112 M C -1.338 174.706 176.300 -0.427 0.000 1.012 112 M CA -0.189 54.681 55.300 -0.717 0.000 0.962 112 M CB 0.546 32.424 32.600 -1.204 0.000 1.423 112 M HN 0.370 nan 8.290 nan 0.000 0.405 113 L N 3.058 124.199 121.223 -0.137 0.000 2.257 113 L HA 0.632 4.987 4.340 0.024 0.000 0.290 113 L C 0.206 177.242 176.870 0.277 0.000 1.044 113 L CA -0.409 54.480 54.840 0.082 0.000 0.810 113 L CB 0.651 42.764 42.059 0.090 0.000 1.193 113 L HN 0.703 nan 8.230 nan 0.000 0.425 114 S N 1.446 117.335 115.700 0.314 0.000 2.588 114 S HA 0.869 5.353 4.470 0.024 0.000 0.275 114 S C -0.456 174.350 174.600 0.344 0.000 1.130 114 S CA -0.623 57.817 58.200 0.400 0.000 0.855 114 S CB 2.400 65.929 63.200 0.548 0.000 1.116 114 S HN 0.623 nan 8.310 nan 0.000 0.472 115 T N -1.232 113.500 114.554 0.296 0.000 2.912 115 T HA 0.782 5.146 4.350 0.024 0.000 0.299 115 T C 0.937 175.798 174.700 0.268 0.000 1.052 115 T CA -0.059 62.177 62.100 0.227 0.000 0.996 115 T CB 0.707 69.653 68.868 0.131 0.000 1.070 115 T HN 2.235 nan 8.240 nan 0.000 0.465 116 G N 2.760 111.699 108.800 0.231 0.000 2.651 116 G HA2 -0.393 3.581 3.960 0.024 0.000 0.315 116 G HA3 -0.393 3.581 3.960 0.024 0.000 0.315 116 G C 1.186 176.302 174.900 0.361 0.000 1.258 116 G CA 1.706 46.953 45.100 0.245 0.000 1.002 116 G HN 2.055 nan 8.290 nan 0.000 0.551 117 T N -0.777 113.835 114.554 0.097 0.000 3.118 117 T HA 0.318 4.682 4.350 0.024 0.000 0.260 117 T C 2.286 177.023 174.700 0.060 0.000 1.139 117 T CA 1.349 63.388 62.100 -0.103 0.000 1.085 117 T CB -0.198 68.438 68.868 -0.387 0.000 0.934 117 T HN 1.688 nan 8.240 nan 0.000 0.518 118 G N 1.118 109.994 108.800 0.127 0.000 2.586 118 G HA2 -0.011 3.964 3.960 0.024 0.000 0.215 118 G HA3 -0.011 3.964 3.960 0.024 0.000 0.215 118 G C 1.277 176.185 174.900 0.014 0.000 1.128 118 G CA 0.141 45.270 45.100 0.049 0.000 0.774 118 G HN 0.531 nan 8.290 nan 0.000 0.543 119 L N 0.153 121.456 121.223 0.134 0.000 2.217 119 L HA 0.048 4.402 4.340 0.024 0.000 0.211 119 L C 3.088 179.959 176.870 0.001 0.000 1.107 119 L CA 1.143 56.013 54.840 0.050 0.000 0.783 119 L CB -0.415 41.489 42.059 -0.258 0.000 0.919 119 L HN 0.329 nan 8.230 nan 0.000 0.442 120 A N 1.724 124.617 122.820 0.123 0.000 1.870 120 A HA -0.222 4.112 4.320 0.024 0.000 0.219 120 A C -0.068 177.455 177.584 -0.102 0.000 1.224 120 A CA 2.389 54.477 52.037 0.086 0.000 0.650 120 A CB -2.227 16.870 19.000 0.161 0.000 0.836 120 A HN 0.438 nan 8.150 nan 0.000 0.454 121 P HA -0.127 nan 4.420 nan 0.000 0.220 121 P C 0.966 178.161 177.300 -0.175 0.000 1.148 121 P CA 1.025 63.981 63.100 -0.239 0.000 0.803 121 P CB -0.260 31.220 31.700 -0.366 0.000 0.782 122 F N -0.771 119.162 119.950 -0.029 0.000 2.407 122 F HA 0.029 4.574 4.527 0.029 0.000 0.299 122 F C 2.484 178.226 175.800 -0.095 0.000 1.097 122 F CA 0.567 58.536 58.000 -0.051 0.000 1.422 122 F CB -1.218 37.760 39.000 -0.038 0.000 1.067 122 F HN -0.177 nan 8.300 nan 0.000 0.539 123 M N -0.241 119.342 119.600 -0.029 0.000 2.296 123 M HA -0.117 4.378 4.480 0.024 0.000 0.265 123 M C 2.389 178.638 176.300 -0.086 0.000 1.064 123 M CA 1.582 56.780 55.300 -0.170 0.000 1.109 123 M CB -1.488 30.830 32.600 -0.470 0.000 1.396 123 M HN 0.277 nan 8.290 nan 0.000 0.430 124 S N -0.340 115.330 115.700 -0.050 0.000 2.425 124 S HA -0.010 4.475 4.470 0.024 0.000 0.225 124 S C 1.875 176.479 174.600 0.008 0.000 1.024 124 S CA 0.271 58.459 58.200 -0.021 0.000 0.951 124 S CB -0.353 62.864 63.200 0.029 0.000 0.796 124 S HN 0.257 nan 8.310 nan 0.000 0.498 125 L N 2.667 123.918 121.223 0.046 0.000 2.109 125 L HA 0.255 4.610 4.340 0.024 0.000 0.207 125 L C 2.272 179.119 176.870 -0.040 0.000 1.086 125 L CA 1.252 56.113 54.840 0.035 0.000 0.760 125 L CB -1.016 41.121 42.059 0.131 0.000 0.910 125 L HN 0.628 nan 8.230 nan 0.000 0.437 126 I N -3.727 116.847 120.570 0.007 0.000 3.291 126 I HA -0.121 4.064 4.170 0.024 0.000 0.279 126 I C 1.211 177.397 176.117 0.115 0.000 1.294 126 I CA 0.717 62.033 61.300 0.027 0.000 1.428 126 I CB -0.338 37.727 38.000 0.107 0.000 1.070 126 I HN 0.253 nan 8.210 nan 0.000 0.478 127 Q N 0.828 120.654 119.800 0.044 0.000 2.179 127 Q HA 0.165 4.520 4.340 0.024 0.000 0.213 127 Q C -0.425 175.490 176.000 -0.143 0.000 0.833 127 Q CA -0.185 55.602 55.803 -0.026 0.000 0.990 127 Q CB 0.519 29.390 28.738 0.221 0.000 1.132 127 Q HN 0.367 nan 8.270 nan 0.000 0.493 128 D N 0.968 121.302 120.400 -0.111 0.000 2.359 128 D HA 0.151 4.806 4.640 0.024 0.000 0.230 128 D C -1.987 174.250 176.300 -0.104 0.000 1.118 128 D CA -2.321 51.649 54.000 -0.049 0.000 0.844 128 D CB 1.693 42.465 40.800 -0.046 0.000 1.059 128 D HN -0.141 nan 8.370 nan 0.000 0.493 129 P HA -0.114 nan 4.420 nan 0.000 0.223 129 P C 0.985 178.310 177.300 0.042 0.000 1.144 129 P CA 0.695 63.799 63.100 0.007 0.000 0.783 129 P CB 0.350 32.020 31.700 -0.052 0.000 0.771 130 E N 0.102 120.292 120.200 -0.017 0.000 2.107 130 E HA -0.130 4.235 4.350 0.024 0.000 0.191 130 E C 1.791 178.372 176.600 -0.031 0.000 0.982 130 E CA 1.286 57.673 56.400 -0.022 0.000 0.809 130 E CB -0.246 29.437 29.700 -0.028 0.000 0.756 130 E HN 0.135 nan 8.360 nan 0.000 0.459 131 V N -0.754 119.111 119.914 -0.083 0.000 2.626 131 V HA -0.201 3.933 4.120 0.024 0.000 0.252 131 V C 1.790 177.841 176.094 -0.072 0.000 1.067 131 V CA 1.365 63.633 62.300 -0.052 0.000 1.081 131 V CB -0.984 30.730 31.823 -0.181 0.000 0.686 131 V HN 0.222 nan 8.190 nan 0.000 0.468 132 Y N 1.410 121.748 120.300 0.064 0.000 2.395 132 Y HA 0.121 4.683 4.550 0.020 0.000 0.293 132 Y C 2.619 178.539 175.900 0.033 0.000 1.123 132 Y CA 1.435 59.570 58.100 0.058 0.000 1.227 132 Y CB -0.352 38.122 38.460 0.023 0.000 1.012 132 Y HN 0.367 nan 8.280 nan 0.000 0.552 133 E N -0.357 119.906 120.200 0.106 0.000 2.158 133 E HA -0.077 4.288 4.350 0.024 0.000 0.191 133 E C 2.031 178.592 176.600 -0.065 0.000 0.982 133 E CA 0.517 56.932 56.400 0.026 0.000 0.823 133 E CB 0.000 29.700 29.700 0.000 0.000 0.766 133 E HN 0.424 nan 8.360 nan 0.000 0.468 134 R N -0.411 119.998 120.500 -0.152 0.000 2.173 134 R HA 0.105 4.459 4.340 0.024 0.000 0.208 134 R C 0.038 175.940 176.300 -0.664 0.000 1.035 134 R CA 0.432 56.268 56.100 -0.439 0.000 1.004 134 R CB 0.321 30.246 30.300 -0.626 0.000 0.917 134 R HN -0.007 nan 8.270 nan 0.000 0.462 135 F N -0.284 119.655 119.950 -0.018 0.000 2.538 135 F HA 0.267 4.804 4.527 0.017 0.000 0.325 135 F C 1.251 177.068 175.800 0.028 0.000 1.066 135 F CA -0.964 57.029 58.000 -0.012 0.000 0.946 135 F CB 1.605 40.591 39.000 -0.024 0.000 1.199 135 F HN -0.244 nan 8.300 nan 0.000 0.473 136 E N 0.253 120.587 120.200 0.224 0.000 2.122 136 E HA 0.027 4.392 4.350 0.024 0.000 0.190 136 E C -0.038 176.691 176.600 0.215 0.000 0.977 136 E CA 0.857 57.360 56.400 0.172 0.000 0.820 136 E CB 0.340 30.112 29.700 0.120 0.000 0.770 136 E HN 0.192 nan 8.360 nan 0.000 0.462 137 K N 0.717 121.277 120.400 0.267 0.000 2.464 137 K HA 0.425 4.759 4.320 0.024 0.000 0.253 137 K C -1.239 175.387 176.600 0.044 0.000 0.933 137 K CA -0.691 55.692 56.287 0.161 0.000 0.801 137 K CB 2.754 35.321 32.500 0.113 0.000 1.271 137 K HN -0.197 nan 8.250 nan 0.000 0.430 138 V N 2.487 122.387 119.914 -0.023 0.000 2.443 138 V HA 0.346 4.480 4.120 0.024 0.000 0.293 138 V C -0.468 175.517 176.094 -0.181 0.000 1.021 138 V CA -0.987 61.222 62.300 -0.152 0.000 0.848 138 V CB 1.878 33.632 31.823 -0.114 0.000 0.998 138 V HN 0.404 nan 8.190 nan 0.000 0.424 139 V N 6.364 126.067 119.914 -0.352 0.000 2.328 139 V HA 0.404 4.538 4.120 0.024 0.000 0.278 139 V C -0.074 175.892 176.094 -0.212 0.000 1.021 139 V CA -0.415 61.688 62.300 -0.329 0.000 0.838 139 V CB 1.681 33.095 31.823 -0.683 0.000 0.999 139 V HN 0.679 nan 8.190 nan 0.000 0.447 140 L N 6.930 128.127 121.223 -0.043 0.000 2.262 140 L HA 0.579 4.933 4.340 0.024 0.000 0.288 140 L C -0.727 176.234 176.870 0.151 0.000 1.035 140 L CA -0.321 54.530 54.840 0.018 0.000 0.820 140 L CB 0.948 43.082 42.059 0.125 0.000 1.204 140 L HN 0.570 nan 8.230 nan 0.000 0.424 141 I N 4.431 125.063 120.570 0.104 0.000 2.339 141 I HA 0.266 4.451 4.170 0.024 0.000 0.290 141 I C -0.160 176.115 176.117 0.262 0.000 0.994 141 I CA -0.402 61.009 61.300 0.186 0.000 1.191 141 I CB 1.262 39.352 38.000 0.151 0.000 1.343 141 I HN 0.529 nan 8.210 nan 0.000 0.458 142 H N 5.447 124.596 119.070 0.132 0.000 2.792 142 H HA 0.428 4.998 4.556 0.023 0.000 0.298 142 H C -0.175 175.183 175.328 0.051 0.000 1.042 142 H CA -0.687 55.446 56.048 0.141 0.000 1.300 142 H CB 1.264 31.159 29.762 0.221 0.000 1.431 142 H HN 0.812 nan 8.280 nan 0.000 0.496 143 G N 3.559 112.361 108.800 0.004 0.000 2.390 143 G HA2 0.440 4.415 3.960 0.024 0.000 0.270 143 G HA3 0.440 4.415 3.960 0.024 0.000 0.270 143 G C -0.862 173.882 174.900 -0.260 0.000 1.211 143 G CA -0.201 44.830 45.100 -0.115 0.000 0.842 143 G HN 0.433 nan 8.290 nan 0.000 0.519 144 V N 2.294 122.036 119.914 -0.287 0.000 3.206 144 V HA 0.463 4.598 4.120 0.024 0.000 0.305 144 V C 0.781 176.757 176.094 -0.197 0.000 1.257 144 V CA -0.799 61.337 62.300 -0.273 0.000 1.057 144 V CB 2.348 33.932 31.823 -0.397 0.000 1.075 144 V HN 0.855 nan 8.190 nan 0.000 0.443 145 R N 0.084 120.500 120.500 -0.139 0.000 2.105 145 R HA 0.275 4.629 4.340 0.024 0.000 0.214 145 R C -0.118 176.116 176.300 -0.110 0.000 1.091 145 R CA 0.504 56.543 56.100 -0.101 0.000 1.007 145 R CB 0.309 30.576 30.300 -0.056 0.000 0.912 145 R HN 0.648 nan 8.270 nan 0.000 0.450 146 Q N -0.773 118.959 119.800 -0.115 0.000 2.423 146 Q HA 0.237 4.591 4.340 0.024 0.000 0.278 146 Q C 0.760 176.680 176.000 -0.133 0.000 1.097 146 Q CA -0.563 55.183 55.803 -0.094 0.000 0.809 146 Q CB 2.667 31.384 28.738 -0.035 0.000 1.391 146 Q HN -0.177 nan 8.270 nan 0.000 0.428 147 V N 1.141 120.990 119.914 -0.107 0.000 2.392 147 V HA -0.295 3.839 4.120 0.024 0.000 0.249 147 V C 1.682 177.767 176.094 -0.015 0.000 1.059 147 V CA 2.328 64.571 62.300 -0.094 0.000 1.051 147 V CB -0.788 31.059 31.823 0.041 0.000 0.658 147 V HN 0.841 nan 8.190 nan 0.000 0.455 148 N N 0.661 119.378 118.700 0.029 0.000 2.609 148 N HA -0.172 4.582 4.740 0.024 0.000 0.190 148 N C 1.290 176.854 175.510 0.090 0.000 1.157 148 N CA 1.080 54.178 53.050 0.080 0.000 0.918 148 N CB -0.474 38.069 38.487 0.095 0.000 0.978 148 N HN 0.623 nan 8.380 nan 0.000 0.448 149 E N -0.189 120.031 120.200 0.033 0.000 2.479 149 E HA 0.162 4.526 4.350 0.024 0.000 0.193 149 E C 0.016 176.635 176.600 0.032 0.000 1.049 149 E CA -0.144 56.284 56.400 0.047 0.000 0.870 149 E CB 0.153 29.856 29.700 0.005 0.000 0.944 149 E HN 0.370 nan 8.360 nan 0.000 0.492 150 L N 2.288 123.510 121.223 -0.002 0.000 2.416 150 L HA 0.162 4.517 4.340 0.024 0.000 0.243 150 L C 0.461 177.308 176.870 -0.038 0.000 1.373 150 L CA -0.726 54.144 54.840 0.050 0.000 1.227 150 L CB -0.381 41.712 42.059 0.056 0.000 1.428 150 L HN 0.016 nan 8.230 nan 0.000 0.425 151 A N 0.476 123.135 122.820 -0.268 0.000 2.507 151 A HA 0.135 4.470 4.320 0.024 0.000 0.235 151 A C 0.463 177.532 177.584 -0.857 0.000 1.070 151 A CA 0.145 51.504 52.037 -1.131 0.000 0.768 151 A CB -0.215 17.678 19.000 -1.845 0.000 1.011 151 A HN 0.681 nan 8.150 nan 0.000 0.502 152 Y N -1.481 118.160 120.300 -1.098 0.000 4.881 152 Y HA -0.300 4.264 4.550 0.024 0.000 0.241 152 Y C 1.794 177.623 175.900 -0.119 0.000 0.985 152 Y CA 1.078 58.915 58.100 -0.438 0.000 1.976 152 Y CB -2.106 36.071 38.460 -0.472 0.000 1.528 152 Y HN 0.802 nan 8.280 nan 0.000 0.581 153 Q N 0.235 120.054 119.800 0.032 0.000 2.029 153 Q HA -0.347 4.008 4.340 0.024 0.000 0.209 153 Q C 2.137 178.220 176.000 0.138 0.000 0.999 153 Q CA 2.495 58.376 55.803 0.130 0.000 0.857 153 Q CB -0.245 28.616 28.738 0.204 0.000 0.926 153 Q HN 0.730 nan 8.270 nan 0.000 0.415 154 Q N -0.293 119.617 119.800 0.184 0.000 2.084 154 Q HA -0.130 4.225 4.340 0.024 0.000 0.202 154 Q C 1.781 177.899 176.000 0.197 0.000 0.978 154 Q CA 1.403 57.312 55.803 0.178 0.000 0.844 154 Q CB -0.508 28.340 28.738 0.183 0.000 0.898 154 Q HN 0.355 nan 8.270 nan 0.000 0.426 155 F N -0.063 119.961 119.950 0.124 0.000 2.069 155 F HA -0.205 4.336 4.527 0.024 0.000 0.298 155 F C 1.705 177.562 175.800 0.095 0.000 1.113 155 F CA 1.664 59.765 58.000 0.169 0.000 1.214 155 F CB -0.200 38.948 39.000 0.246 0.000 0.978 155 F HN 0.099 nan 8.300 nan 0.000 0.474 156 I N -0.710 119.968 120.570 0.180 0.000 2.179 156 I HA -0.297 3.888 4.170 0.024 0.000 0.242 156 I C 2.288 178.340 176.117 -0.108 0.000 1.088 156 I CA 1.781 63.048 61.300 -0.055 0.000 1.357 156 I CB -0.787 37.005 38.000 -0.347 0.000 1.051 156 I HN 0.167 nan 8.210 nan 0.000 0.409 157 T N -0.568 113.954 114.554 -0.053 0.000 2.809 157 T HA -0.150 4.214 4.350 0.024 0.000 0.260 157 T C 1.800 176.506 174.700 0.011 0.000 1.039 157 T CA 1.377 63.491 62.100 0.024 0.000 1.141 157 T CB 0.030 68.966 68.868 0.113 0.000 0.869 157 T HN 0.401 nan 8.240 nan 0.000 0.437 158 E N -0.313 119.897 120.200 0.017 0.000 2.057 158 E HA -0.058 4.306 4.350 0.024 0.000 0.191 158 E C 2.106 178.689 176.600 -0.029 0.000 0.959 158 E CA 0.112 56.519 56.400 0.011 0.000 0.828 158 E CB -0.218 29.512 29.700 0.050 0.000 0.800 158 E HN 0.544 nan 8.360 nan 0.000 0.460 159 H N 0.352 119.322 119.070 -0.165 0.000 2.321 159 H HA -0.138 4.433 4.556 0.025 0.000 0.300 159 H C 2.347 177.453 175.328 -0.370 0.000 1.087 159 H CA 1.411 57.297 56.048 -0.270 0.000 1.319 159 H CB 0.186 29.754 29.762 -0.323 0.000 1.379 159 H HN 0.188 nan 8.280 nan 0.000 0.501 160 L N 1.197 122.052 121.223 -0.614 0.000 2.012 160 L HA -0.098 4.257 4.340 0.024 0.000 0.210 160 L C -0.769 175.874 176.870 -0.379 0.000 1.073 160 L CA 1.686 56.199 54.840 -0.545 0.000 0.748 160 L CB -1.297 40.581 42.059 -0.301 0.000 0.891 160 L HN 0.246 nan 8.230 nan 0.000 0.431 161 P HA -0.152 nan 4.420 nan 0.000 0.222 161 P C 1.214 178.379 177.300 -0.226 0.000 1.147 161 P CA 1.001 63.990 63.100 -0.185 0.000 0.790 161 P CB -0.009 31.626 31.700 -0.109 0.000 0.780 162 Q N -0.896 118.742 119.800 -0.269 0.000 2.432 162 Q HA 0.035 4.389 4.340 0.024 0.000 0.205 162 Q C 0.846 176.644 176.000 -0.337 0.000 0.945 162 Q CA 0.365 56.020 55.803 -0.246 0.000 0.924 162 Q CB -0.644 27.993 28.738 -0.168 0.000 1.016 162 Q HN 0.185 nan 8.270 nan 0.000 0.503 163 S N 1.221 116.619 115.700 -0.503 0.000 2.593 163 S HA -0.124 4.360 4.470 0.024 0.000 0.300 163 S C 1.121 175.431 174.600 -0.483 0.000 1.267 163 S CA 0.092 57.926 58.200 -0.609 0.000 1.065 163 S CB 0.736 63.308 63.200 -1.047 0.000 0.807 163 S HN 0.366 nan 8.310 nan 0.000 0.499 164 E N 3.139 123.058 120.200 -0.467 0.000 2.299 164 E HA -0.071 4.294 4.350 0.024 0.000 0.193 164 E C 0.396 176.692 176.600 -0.507 0.000 0.998 164 E CA 0.769 56.881 56.400 -0.481 0.000 0.851 164 E CB 0.005 29.360 29.700 -0.576 0.000 0.795 164 E HN 0.936 nan 8.360 nan 0.000 0.492 165 Y N -1.078 119.057 120.300 -0.275 0.000 2.503 165 Y HA 0.062 4.626 4.550 0.023 0.000 0.278 165 Y C 0.741 176.621 175.900 -0.033 0.000 1.111 165 Y CA 0.375 58.391 58.100 -0.140 0.000 1.270 165 Y CB 0.494 38.927 38.460 -0.046 0.000 1.063 165 Y HN 0.192 nan 8.280 nan 0.000 0.548 166 F N -4.718 115.236 119.950 0.008 0.000 2.916 166 F HA 0.522 5.063 4.527 0.023 0.000 0.331 166 F C 1.250 176.936 175.800 -0.189 0.000 1.268 166 F CA -0.540 57.408 58.000 -0.088 0.000 1.016 166 F CB -0.459 38.502 39.000 -0.065 0.000 1.386 166 F HN -0.192 nan 8.300 nan 0.000 0.503 167 G N 0.742 109.341 108.800 -0.335 0.000 2.422 167 G HA2 -0.171 3.804 3.960 0.024 0.000 0.218 167 G HA3 -0.171 3.804 3.960 0.024 0.000 0.218 167 G C 1.446 176.244 174.900 -0.169 0.000 1.146 167 G CA 1.071 45.998 45.100 -0.288 0.000 0.769 167 G HN 0.367 nan 8.290 nan 0.000 0.547 168 E N 0.767 120.889 120.200 -0.130 0.000 2.051 168 E HA -0.115 4.250 4.350 0.024 0.000 0.192 168 E C 2.979 179.518 176.600 -0.102 0.000 0.991 168 E CA 1.078 57.422 56.400 -0.093 0.000 0.799 168 E CB -0.363 29.298 29.700 -0.065 0.000 0.748 168 E HN 0.370 nan 8.360 nan 0.000 0.449 169 A N 1.017 123.753 122.820 -0.140 0.000 1.933 169 A HA -0.134 4.200 4.320 0.024 0.000 0.218 169 A C 2.596 179.969 177.584 -0.351 0.000 1.175 169 A CA 1.356 53.247 52.037 -0.243 0.000 0.628 169 A CB -0.637 18.136 19.000 -0.378 0.000 0.814 169 A HN 0.117 nan 8.150 nan 0.000 0.444 170 V N 0.291 119.996 119.914 -0.349 0.000 2.237 170 V HA -0.309 3.825 4.120 0.024 0.000 0.245 170 V C 2.413 178.467 176.094 -0.066 0.000 1.046 170 V CA 2.436 64.615 62.300 -0.202 0.000 1.007 170 V CB -0.806 30.964 31.823 -0.089 0.000 0.638 170 V HN 0.558 nan 8.190 nan 0.000 0.445 171 K N -0.254 120.105 120.400 -0.069 0.000 2.152 171 K HA -0.253 4.081 4.320 0.024 0.000 0.206 171 K C 2.199 178.794 176.600 -0.009 0.000 1.048 171 K CA 1.883 58.151 56.287 -0.032 0.000 0.933 171 K CB -0.136 32.337 32.500 -0.045 0.000 0.721 171 K HN 0.608 nan 8.250 nan 0.000 0.447 172 E N 0.698 120.888 120.200 -0.017 0.000 2.190 172 E HA -0.076 4.288 4.350 0.024 0.000 0.191 172 E C 1.207 177.834 176.600 0.045 0.000 0.978 172 E CA 0.736 57.142 56.400 0.009 0.000 0.839 172 E CB 0.410 30.110 29.700 -0.000 0.000 0.787 172 E HN 0.164 nan 8.360 nan 0.000 0.473 173 K N -0.230 120.211 120.400 0.069 0.000 2.435 173 K HA 0.225 4.560 4.320 0.024 0.000 0.199 173 K C 0.355 177.056 176.600 0.170 0.000 1.153 173 K CA -0.259 56.117 56.287 0.148 0.000 0.974 173 K CB 1.049 33.709 32.500 0.268 0.000 0.997 173 K HN 0.080 nan 8.250 nan 0.000 0.547 174 L N 3.148 124.474 121.223 0.172 0.000 2.265 174 L HA 0.396 4.751 4.340 0.024 0.000 0.288 174 L C -0.873 176.069 176.870 0.120 0.000 1.058 174 L CA -0.236 54.708 54.840 0.174 0.000 0.809 174 L CB 0.564 42.758 42.059 0.224 0.000 1.179 174 L HN 0.093 nan 8.230 nan 0.000 0.429 175 I N 6.111 126.735 120.570 0.091 0.000 2.354 175 I HA 0.138 4.322 4.170 0.024 0.000 0.286 175 I C -0.911 175.319 176.117 0.188 0.000 1.007 175 I CA -0.698 60.665 61.300 0.104 0.000 1.167 175 I CB 1.333 39.344 38.000 0.017 0.000 1.320 175 I HN 0.456 nan 8.210 nan 0.000 0.458 176 Y N 7.944 128.305 120.300 0.102 0.000 2.350 176 Y HA 0.284 4.847 4.550 0.023 0.000 0.340 176 Y C -1.388 174.640 175.900 0.212 0.000 1.006 176 Y CA -1.043 57.138 58.100 0.135 0.000 1.166 176 Y CB 0.612 39.149 38.460 0.128 0.000 1.168 176 Y HN 0.444 nan 8.280 nan 0.000 0.502 177 Y N 9.722 129.895 120.300 -0.212 0.000 2.681 177 Y HA 0.465 5.032 4.550 0.029 0.000 0.347 177 Y C -2.745 172.976 175.900 -0.298 0.000 1.029 177 Y CA -2.726 55.230 58.100 -0.241 0.000 1.279 177 Y CB 0.959 39.366 38.460 -0.089 0.000 1.096 177 Y HN 0.484 nan 8.280 nan 0.000 0.580 178 P HA 0.254 nan 4.420 nan 0.000 0.282 178 P C -0.820 176.272 177.300 -0.345 0.000 1.249 178 P CA -0.146 62.717 63.100 -0.395 0.000 0.806 178 P CB 1.876 33.341 31.700 -0.392 0.000 0.984 179 T N -0.804 113.572 114.554 -0.297 0.000 2.886 179 T HA 0.526 4.891 4.350 0.024 0.000 0.292 179 T C -0.684 173.780 174.700 -0.394 0.000 1.012 179 T CA -0.703 61.242 62.100 -0.259 0.000 0.982 179 T CB 0.948 69.760 68.868 -0.093 0.000 1.018 179 T HN 0.109 nan 8.240 nan 0.000 0.451 180 V N 3.243 122.894 119.914 -0.438 0.000 2.495 180 V HA 0.417 4.551 4.120 0.024 0.000 0.298 180 V C 1.141 177.127 176.094 -0.180 0.000 1.031 180 V CA -0.491 61.545 62.300 -0.440 0.000 0.871 180 V CB 1.622 33.006 31.823 -0.733 0.000 0.988 180 V HN 1.168 nan 8.190 nan 0.000 0.432 181 T N 3.179 117.649 114.554 -0.141 0.000 2.837 181 T HA 0.014 4.378 4.350 0.024 0.000 0.248 181 T C 1.822 176.495 174.700 -0.044 0.000 1.033 181 T CA 0.926 62.983 62.100 -0.071 0.000 1.150 181 T CB 0.008 68.840 68.868 -0.059 0.000 0.865 181 T HN 0.517 nan 8.240 nan 0.000 0.425 182 R N 1.230 121.701 120.500 -0.049 0.000 2.246 182 R HA 0.290 4.644 4.340 0.024 0.000 0.199 182 R C 0.534 176.828 176.300 -0.011 0.000 0.984 182 R CA 0.427 56.512 56.100 -0.025 0.000 1.015 182 R CB 0.105 30.391 30.300 -0.023 0.000 0.930 182 R HN 0.540 nan 8.270 nan 0.000 0.475 183 E N 0.211 120.403 120.200 -0.014 0.000 2.263 183 E HA 0.282 4.646 4.350 0.024 0.000 0.264 183 E C -0.737 175.904 176.600 0.068 0.000 0.923 183 E CA -0.644 55.768 56.400 0.021 0.000 0.802 183 E CB 1.684 31.395 29.700 0.018 0.000 1.228 183 E HN -0.168 nan 8.360 nan 0.000 0.417 184 S N 1.475 117.226 115.700 0.085 0.000 2.596 184 S HA 0.104 4.588 4.470 0.024 0.000 0.298 184 S C -0.840 173.891 174.600 0.218 0.000 1.255 184 S CA 0.446 58.712 58.200 0.110 0.000 1.083 184 S CB -0.264 62.983 63.200 0.078 0.000 0.837 184 S HN 0.316 nan 8.310 nan 0.000 0.499 185 F N 2.271 122.204 119.950 -0.029 0.000 2.654 185 F HA 0.286 4.827 4.527 0.023 0.000 0.308 185 F C 1.080 176.839 175.800 -0.069 0.000 1.108 185 F CA -1.075 56.888 58.000 -0.062 0.000 0.957 185 F CB 1.001 39.908 39.000 -0.154 0.000 1.309 185 F HN 0.707 nan 8.300 nan 0.000 0.446 186 H N 1.088 119.762 119.070 -0.660 0.000 2.521 186 H HA 0.088 4.657 4.556 0.022 0.000 0.286 186 H C -0.744 174.431 175.328 -0.255 0.000 1.034 186 H CA 0.997 56.797 56.048 -0.414 0.000 1.278 186 H CB -0.212 29.272 29.762 -0.463 0.000 1.386 186 H HN 0.495 nan 8.280 nan 0.000 0.567 187 N N 1.577 119.972 118.700 -0.507 0.000 2.898 187 N HA 0.071 4.825 4.740 0.024 0.000 0.245 187 N C -1.056 174.462 175.510 0.014 0.000 1.185 187 N CA -0.301 52.598 53.050 -0.251 0.000 0.879 187 N CB 1.213 39.364 38.487 -0.560 0.000 1.157 187 N HN 0.134 nan 8.380 nan 0.000 0.503 188 Q N 1.522 121.336 119.800 0.022 0.000 2.267 188 Q HA 0.584 4.938 4.340 0.024 0.000 0.255 188 Q C 0.355 176.367 176.000 0.020 0.000 0.923 188 Q CA 0.316 56.144 55.803 0.041 0.000 0.925 188 Q CB 1.067 29.828 28.738 0.039 0.000 1.195 188 Q HN 0.648 nan 8.270 nan 0.000 0.417 189 G N 2.647 111.449 108.800 0.003 0.000 2.408 189 G HA2 -0.108 3.866 3.960 0.024 0.000 0.682 189 G HA3 -0.108 3.866 3.960 0.024 0.000 0.682 189 G C -1.327 173.568 174.900 -0.010 0.000 1.303 189 G CA -1.085 44.014 45.100 -0.001 0.000 0.966 189 G HN 0.604 nan 8.290 nan 0.000 0.560 190 R N 0.945 121.443 120.500 -0.004 0.000 2.308 190 R HA 0.339 4.694 4.340 0.024 0.000 0.305 190 R C 2.051 178.358 176.300 0.012 0.000 1.053 190 R CA -0.462 55.636 56.100 -0.002 0.000 0.957 190 R CB 0.886 31.184 30.300 -0.002 0.000 1.022 190 R HN 0.642 nan 8.270 nan 0.000 0.461 191 L N 1.495 122.732 121.223 0.025 0.000 2.189 191 L HA -0.174 4.180 4.340 0.024 0.000 0.214 191 L C 1.714 178.587 176.870 0.005 0.000 1.097 191 L CA 2.018 56.881 54.840 0.039 0.000 0.764 191 L CB -1.995 40.103 42.059 0.066 0.000 0.900 191 L HN 0.609 nan 8.230 nan 0.000 0.436 192 T N 0.141 114.698 114.554 0.006 0.000 2.821 192 T HA -0.154 4.210 4.350 0.024 0.000 0.267 192 T C 1.537 176.229 174.700 -0.012 0.000 1.046 192 T CA 1.729 63.828 62.100 -0.003 0.000 1.139 192 T CB -0.125 68.742 68.868 -0.001 0.000 0.871 192 T HN 0.457 nan 8.240 nan 0.000 0.454 193 D N 0.766 121.160 120.400 -0.011 0.000 2.149 193 D HA 0.044 4.698 4.640 0.024 0.000 0.201 193 D C 2.138 178.424 176.300 -0.023 0.000 0.972 193 D CA 0.727 54.719 54.000 -0.013 0.000 0.835 193 D CB -0.265 40.532 40.800 -0.006 0.000 0.966 193 D HN 0.401 nan 8.370 nan 0.000 0.476 194 L N 0.183 121.388 121.223 -0.030 0.000 2.201 194 L HA -0.029 4.325 4.340 0.024 0.000 0.212 194 L C 2.449 179.212 176.870 -0.178 0.000 1.105 194 L CA 0.587 55.389 54.840 -0.063 0.000 0.775 194 L CB -0.172 41.881 42.059 -0.010 0.000 0.913 194 L HN 0.017 nan 8.230 nan 0.000 0.440 195 M N -0.637 118.861 119.600 -0.170 0.000 2.357 195 M HA -0.108 4.387 4.480 0.024 0.000 0.266 195 M C 2.430 178.755 176.300 0.042 0.000 1.095 195 M CA 1.150 56.297 55.300 -0.255 0.000 1.156 195 M CB 0.119 32.639 32.600 -0.134 0.000 1.365 195 M HN 0.018 nan 8.290 nan 0.000 0.447 196 R N -0.013 120.514 120.500 0.044 0.000 2.096 196 R HA -0.126 4.229 4.340 0.024 0.000 0.235 196 R C 2.116 178.452 176.300 0.061 0.000 1.127 196 R CA 2.036 58.160 56.100 0.040 0.000 0.968 196 R CB -0.199 30.082 30.300 -0.033 0.000 0.861 196 R HN 0.552 nan 8.270 nan 0.000 0.440 197 S N -1.553 114.166 115.700 0.031 0.000 2.461 197 S HA 0.093 4.577 4.470 0.024 0.000 0.228 197 S C 1.454 176.104 174.600 0.084 0.000 1.005 197 S CA 0.659 58.881 58.200 0.038 0.000 0.942 197 S CB 0.367 63.573 63.200 0.010 0.000 0.776 197 S HN 0.612 nan 8.310 nan 0.000 0.514 198 G N 1.509 110.359 108.800 0.084 0.000 2.175 198 G HA2 -0.312 3.663 3.960 0.024 0.000 0.244 198 G HA3 -0.312 3.663 3.960 0.024 0.000 0.244 198 G C 0.712 175.611 174.900 -0.001 0.000 0.982 198 G CA 0.500 45.702 45.100 0.170 0.000 0.641 198 G HN 0.566 nan 8.290 nan 0.000 0.527 199 K N 0.115 120.467 120.400 -0.080 0.000 2.057 199 K HA 0.151 4.485 4.320 0.024 0.000 0.207 199 K C 2.497 178.997 176.600 -0.168 0.000 1.049 199 K CA 1.449 57.694 56.287 -0.070 0.000 0.931 199 K CB -0.169 32.311 32.500 -0.032 0.000 0.714 199 K HN 0.454 nan 8.250 nan 0.000 0.440 200 L N 0.594 121.588 121.223 -0.382 0.000 2.043 200 L HA -0.220 4.134 4.340 0.024 0.000 0.212 200 L C 1.965 178.544 176.870 -0.486 0.000 1.075 200 L CA 1.565 56.059 54.840 -0.576 0.000 0.752 200 L CB -0.283 41.317 42.059 -0.766 0.000 0.891 200 L HN 0.149 nan 8.230 nan 0.000 0.432 201 F N -0.074 119.796 119.950 -0.133 0.000 2.186 201 F HA -0.183 4.362 4.527 0.030 0.000 0.299 201 F C 2.569 178.321 175.800 -0.081 0.000 1.090 201 F CA 1.440 59.374 58.000 -0.109 0.000 1.307 201 F CB -0.935 38.002 39.000 -0.106 0.000 1.019 201 F HN 0.235 nan 8.300 nan 0.000 0.489 202 E N 0.525 120.782 120.200 0.095 0.000 2.072 202 E HA -0.210 4.155 4.350 0.024 0.000 0.191 202 E C 1.523 178.143 176.600 0.033 0.000 0.985 202 E CA 1.561 57.998 56.400 0.061 0.000 0.801 202 E CB -0.064 29.667 29.700 0.051 0.000 0.750 202 E HN 0.252 nan 8.360 nan 0.000 0.452 203 D N 0.555 120.959 120.400 0.006 0.000 2.117 203 D HA -0.143 4.512 4.640 0.024 0.000 0.198 203 D C 1.997 178.321 176.300 0.040 0.000 0.982 203 D CA 1.363 55.392 54.000 0.048 0.000 0.828 203 D CB -0.212 40.661 40.800 0.122 0.000 0.967 203 D HN 0.505 nan 8.370 nan 0.000 0.464 204 I N -3.654 116.898 120.570 -0.029 0.000 3.684 204 I HA 0.303 4.488 4.170 0.024 0.000 0.304 204 I C 1.288 177.403 176.117 -0.003 0.000 1.278 204 I CA 0.561 61.850 61.300 -0.019 0.000 1.272 204 I CB 0.013 37.956 38.000 -0.095 0.000 1.029 204 I HN 0.024 nan 8.210 nan 0.000 0.458 205 G N 1.665 110.474 108.800 0.014 0.000 2.148 205 G HA2 -0.237 3.737 3.960 0.024 0.000 0.254 205 G HA3 -0.237 3.737 3.960 0.024 0.000 0.254 205 G C -0.238 174.659 174.900 -0.006 0.000 0.981 205 G CA 0.277 45.383 45.100 0.011 0.000 0.670 205 G HN 0.327 nan 8.290 nan 0.000 0.528 206 L N 1.690 122.908 121.223 -0.008 0.000 2.334 206 L HA 0.685 5.039 4.340 0.024 0.000 0.272 206 L C -1.360 175.482 176.870 -0.047 0.000 1.020 206 L CA -2.328 52.472 54.840 -0.068 0.000 0.812 206 L CB 1.339 43.304 42.059 -0.157 0.000 1.264 206 L HN -0.038 nan 8.230 nan 0.000 0.439 207 P HA 0.248 nan 4.420 nan 0.000 0.274 207 P C -2.741 174.295 177.300 -0.441 0.000 1.246 207 P CA -1.382 61.623 63.100 -0.158 0.000 0.795 207 P CB -0.259 31.383 31.700 -0.097 0.000 1.006 208 P HA 0.106 nan 4.420 nan 0.000 0.268 208 P C 0.329 177.015 177.300 -1.022 0.000 1.208 208 P CA 0.261 62.691 63.100 -1.116 0.000 0.777 208 P CB 0.469 31.878 31.700 -0.484 0.000 0.875 209 I N 2.338 121.997 120.570 -1.518 0.000 2.710 209 I HA -0.051 4.133 4.170 0.024 0.000 0.286 209 I C 1.023 176.827 176.117 -0.522 0.000 1.181 209 I CA 0.556 61.261 61.300 -0.991 0.000 1.430 209 I CB -0.181 37.108 38.000 -1.186 0.000 1.367 209 I HN 0.529 nan 8.210 nan 0.000 0.577 210 N N 6.785 125.334 118.700 -0.253 0.000 2.242 210 N HA 0.405 5.159 4.740 0.024 0.000 0.292 210 N C -2.461 173.030 175.510 -0.032 0.000 1.125 210 N CA -1.681 51.315 53.050 -0.090 0.000 0.783 210 N CB 1.769 40.217 38.487 -0.065 0.000 1.558 210 N HN 0.162 nan 8.380 nan 0.000 0.472 211 P HA -0.083 nan 4.420 nan 0.000 0.244 211 P C 0.162 177.483 177.300 0.035 0.000 1.211 211 P CA 0.934 64.059 63.100 0.042 0.000 0.760 211 P CB 0.545 32.280 31.700 0.059 0.000 0.961 212 Q N 0.093 119.903 119.800 0.017 0.000 2.423 212 Q HA 0.041 4.395 4.340 0.024 0.000 0.231 212 Q C 1.267 177.272 176.000 0.008 0.000 0.894 212 Q CA 1.123 56.933 55.803 0.013 0.000 0.938 212 Q CB 0.152 28.891 28.738 0.003 0.000 1.079 212 Q HN 0.009 nan 8.270 nan 0.000 0.552 213 D N -0.104 120.297 120.400 0.001 0.000 2.423 213 D HA 0.104 4.758 4.640 0.024 0.000 0.208 213 D C -0.537 175.781 176.300 0.030 0.000 1.068 213 D CA 0.279 54.267 54.000 -0.020 0.000 0.860 213 D CB 0.591 41.363 40.800 -0.047 0.000 0.992 213 D HN 0.218 nan 8.370 nan 0.000 0.504 214 D N 1.399 121.837 120.400 0.063 0.000 2.256 214 D HA 0.341 4.996 4.640 0.024 0.000 0.246 214 D C 0.237 176.602 176.300 0.108 0.000 1.042 214 D CA -0.401 53.666 54.000 0.111 0.000 0.841 214 D CB 2.105 42.923 40.800 0.029 0.000 1.223 214 D HN -0.252 nan 8.370 nan 0.000 0.470 215 R N 0.564 121.146 120.500 0.136 0.000 2.807 215 R HA 0.872 5.226 4.340 0.024 0.000 0.276 215 R C -0.775 175.574 176.300 0.081 0.000 0.979 215 R CA -0.996 55.178 56.100 0.123 0.000 0.928 215 R CB 2.063 32.459 30.300 0.160 0.000 1.191 215 R HN 0.546 nan 8.270 nan 0.000 0.471 216 A N 1.635 124.525 122.820 0.117 0.000 2.594 216 A HA 0.829 5.163 4.320 0.024 0.000 0.291 216 A C -1.209 176.466 177.584 0.153 0.000 1.105 216 A CA -0.716 51.378 52.037 0.095 0.000 0.694 216 A CB 1.899 20.921 19.000 0.037 0.000 1.291 216 A HN 0.580 nan 8.150 nan 0.000 0.410 217 M N 1.268 120.938 119.600 0.116 0.000 2.327 217 M HA 0.537 5.031 4.480 0.024 0.000 0.298 217 M C -1.444 175.034 176.300 0.296 0.000 1.065 217 M CA 0.011 55.452 55.300 0.235 0.000 0.916 217 M CB 2.056 34.839 32.600 0.305 0.000 1.630 217 M HN 0.554 nan 8.290 nan 0.000 0.442 218 I N 1.740 122.507 120.570 0.329 0.000 2.465 218 I HA 0.538 4.722 4.170 0.024 0.000 0.291 218 I C -1.068 175.200 176.117 0.252 0.000 1.014 218 I CA -0.721 60.752 61.300 0.290 0.000 1.093 218 I CB 2.102 40.216 38.000 0.191 0.000 1.267 218 I HN 0.682 nan 8.210 nan 0.000 0.431 219 C N 5.162 124.612 119.300 0.250 0.000 2.620 219 C HA 0.915 5.389 4.460 0.024 0.000 0.356 219 C C 0.072 175.106 174.990 0.074 0.000 1.082 219 C CA 0.129 59.187 59.018 0.066 0.000 1.293 219 C CB -0.062 27.592 27.740 -0.142 0.000 1.836 219 C HN 1.073 nan 8.230 nan 0.000 0.453 220 G N 3.094 111.891 108.800 -0.006 0.000 2.490 220 G HA2 0.594 4.568 3.960 0.024 0.000 0.308 220 G HA3 0.594 4.568 3.960 0.024 0.000 0.308 220 G C -0.603 174.185 174.900 -0.188 0.000 1.286 220 G CA 0.120 45.214 45.100 -0.011 0.000 0.825 220 G HN 1.322 nan 8.290 nan 0.000 0.479 221 S N 0.195 115.775 115.700 -0.200 0.000 2.566 221 S HA 0.252 4.737 4.470 0.024 0.000 0.280 221 S C -1.683 172.722 174.600 -0.326 0.000 1.343 221 S CA -0.184 57.726 58.200 -0.483 0.000 1.036 221 S CB 1.466 64.594 63.200 -0.120 0.000 0.866 221 S HN 0.285 nan 8.310 nan 0.000 0.526 222 P HA -0.157 nan 4.420 nan 0.000 0.217 222 P C 1.709 178.945 177.300 -0.106 0.000 1.148 222 P CA 1.658 64.635 63.100 -0.205 0.000 0.828 222 P CB -0.130 31.456 31.700 -0.191 0.000 0.783 223 S N -1.555 114.094 115.700 -0.084 0.000 2.395 223 S HA -0.085 4.400 4.470 0.024 0.000 0.225 223 S C 1.916 176.501 174.600 -0.025 0.000 1.027 223 S CA 0.664 58.842 58.200 -0.036 0.000 0.965 223 S CB -1.322 61.869 63.200 -0.014 0.000 0.812 223 S HN -0.001 nan 8.310 nan 0.000 0.482 224 M N 0.789 120.373 119.600 -0.028 0.000 2.213 224 M HA 0.041 4.535 4.480 0.024 0.000 0.263 224 M C 1.718 178.018 176.300 -0.001 0.000 1.062 224 M CA 1.206 56.503 55.300 -0.006 0.000 1.105 224 M CB -0.911 31.693 32.600 0.007 0.000 1.385 224 M HN 0.366 nan 8.290 nan 0.000 0.417 225 L N 1.005 122.219 121.223 -0.015 0.000 2.027 225 L HA -0.175 4.179 4.340 0.024 0.000 0.206 225 L C 2.073 178.956 176.870 0.022 0.000 1.074 225 L CA 1.792 56.637 54.840 0.009 0.000 0.745 225 L CB -0.973 41.080 42.059 -0.011 0.000 0.898 225 L HN 0.260 nan 8.230 nan 0.000 0.433 226 D N -0.801 119.603 120.400 0.005 0.000 2.123 226 D HA -0.236 4.419 4.640 0.024 0.000 0.196 226 D C 2.075 178.381 176.300 0.009 0.000 0.992 226 D CA 1.237 55.243 54.000 0.011 0.000 0.833 226 D CB 0.087 40.886 40.800 -0.002 0.000 0.954 226 D HN 0.344 nan 8.370 nan 0.000 0.455 227 E N 0.598 120.799 120.200 0.001 0.000 2.106 227 E HA -0.080 4.284 4.350 0.024 0.000 0.192 227 E C 1.975 178.570 176.600 -0.008 0.000 0.984 227 E CA 1.050 57.447 56.400 -0.005 0.000 0.806 227 E CB 0.010 29.707 29.700 -0.004 0.000 0.750 227 E HN -0.037 nan 8.360 nan 0.000 0.458 228 S N -0.812 114.888 115.700 0.000 0.000 2.387 228 S HA -0.125 4.359 4.470 0.024 0.000 0.226 228 S C 2.057 176.631 174.600 -0.044 0.000 1.026 228 S CA 0.923 59.114 58.200 -0.014 0.000 0.972 228 S CB -0.362 62.841 63.200 0.005 0.000 0.814 228 S HN 0.458 nan 8.310 nan 0.000 0.477 229 C N 1.748 121.055 119.300 0.012 0.000 2.429 229 C HA -0.017 4.457 4.460 0.024 0.000 0.277 229 C C 2.804 177.805 174.990 0.018 0.000 1.262 229 C CA 0.492 59.547 59.018 0.062 0.000 1.733 229 C CB -1.043 26.795 27.740 0.163 0.000 2.010 229 C HN 0.604 nan 8.230 nan 0.000 0.483 230 E N 1.125 121.326 120.200 0.001 0.000 2.085 230 E HA -0.169 4.195 4.350 0.024 0.000 0.194 230 E C 2.133 178.691 176.600 -0.070 0.000 0.994 230 E CA 1.538 57.923 56.400 -0.024 0.000 0.801 230 E CB -0.151 29.534 29.700 -0.024 0.000 0.743 230 E HN 0.453 nan 8.360 nan 0.000 0.453 231 V N 0.946 120.814 119.914 -0.076 0.000 2.307 231 V HA -0.242 3.893 4.120 0.024 0.000 0.245 231 V C 2.552 178.577 176.094 -0.116 0.000 1.045 231 V CA 1.232 63.464 62.300 -0.113 0.000 1.024 231 V CB -0.417 31.385 31.823 -0.036 0.000 0.651 231 V HN 0.190 nan 8.190 nan 0.000 0.449 232 L N -0.075 121.101 121.223 -0.080 0.000 2.141 232 L HA -0.099 4.255 4.340 0.024 0.000 0.209 232 L C 2.049 178.909 176.870 -0.017 0.000 1.094 232 L CA 1.676 56.474 54.840 -0.070 0.000 0.763 232 L CB -0.977 40.777 42.059 -0.508 0.000 0.908 232 L HN 0.305 nan 8.230 nan 0.000 0.437 233 D N -0.692 119.699 120.400 -0.015 0.000 2.219 233 D HA -0.099 4.556 4.640 0.024 0.000 0.205 233 D C 2.188 178.473 176.300 -0.025 0.000 0.970 233 D CA 1.226 55.252 54.000 0.043 0.000 0.851 233 D CB -0.236 40.598 40.800 0.057 0.000 0.943 233 D HN 0.352 nan 8.370 nan 0.000 0.488 234 G N -0.351 108.367 108.800 -0.138 0.000 2.422 234 G HA2 -0.212 3.762 3.960 0.024 0.000 0.218 234 G HA3 -0.212 3.762 3.960 0.024 0.000 0.218 234 G C 1.066 175.800 174.900 -0.277 0.000 1.140 234 G CA 0.074 45.022 45.100 -0.252 0.000 0.775 234 G HN 0.200 nan 8.290 nan 0.000 0.545 235 F N 0.591 120.519 119.950 -0.037 0.000 2.780 235 F HA 0.317 4.864 4.527 0.033 0.000 0.299 235 F C 2.097 177.876 175.800 -0.035 0.000 1.146 235 F CA 0.277 58.247 58.000 -0.050 0.000 1.428 235 F CB 0.297 39.243 39.000 -0.090 0.000 1.115 235 F HN 0.275 nan 8.300 nan 0.000 0.583 236 G N 0.037 108.907 108.800 0.116 0.000 2.159 236 G HA2 -0.246 3.728 3.960 0.024 0.000 0.227 236 G HA3 -0.246 3.728 3.960 0.024 0.000 0.227 236 G C 0.046 175.012 174.900 0.110 0.000 0.986 236 G CA -0.473 44.681 45.100 0.090 0.000 0.651 236 G HN 0.120 nan 8.290 nan 0.000 0.523 237 L N 0.969 122.279 121.223 0.145 0.000 2.439 237 L HA 0.524 4.878 4.340 0.024 0.000 0.269 237 L C 0.777 177.809 176.870 0.271 0.000 1.179 237 L CA 0.019 54.979 54.840 0.200 0.000 0.828 237 L CB 0.988 43.176 42.059 0.215 0.000 1.106 237 L HN 0.174 nan 8.230 nan 0.000 0.467 238 K N 4.589 125.119 120.400 0.216 0.000 2.307 238 K HA 0.375 4.710 4.320 0.024 0.000 0.263 238 K C -0.656 175.905 176.600 -0.065 0.000 0.973 238 K CA -0.546 55.804 56.287 0.104 0.000 0.846 238 K CB 1.190 33.718 32.500 0.047 0.000 1.100 238 K HN 0.604 nan 8.250 nan 0.000 0.438 239 I N 2.734 123.118 120.570 -0.310 0.000 2.779 239 I HA -0.040 4.144 4.170 0.024 0.000 0.285 239 I C 0.337 176.261 176.117 -0.321 0.000 1.134 239 I CA 0.260 61.125 61.300 -0.725 0.000 1.398 239 I CB 0.987 38.533 38.000 -0.756 0.000 1.404 239 I HN 0.784 nan 8.210 nan 0.000 0.587 240 S N 8.215 123.746 115.700 -0.281 0.000 2.516 240 S HA 0.227 4.712 4.470 0.024 0.000 0.282 240 S C -1.025 173.510 174.600 -0.108 0.000 1.286 240 S CA -1.037 57.084 58.200 -0.131 0.000 1.066 240 S CB 0.905 64.055 63.200 -0.083 0.000 0.884 240 S HN 0.574 nan 8.310 nan 0.000 0.491 241 P HA -0.078 nan 4.420 nan 0.000 0.218 241 P C -0.006 177.274 177.300 -0.034 0.000 1.149 241 P CA 1.048 64.118 63.100 -0.048 0.000 0.817 241 P CB -0.064 31.617 31.700 -0.032 0.000 0.785 242 R N -2.466 118.018 120.500 -0.027 0.000 2.690 242 R HA 0.483 4.837 4.340 0.024 0.000 0.269 242 R C -0.442 175.854 176.300 -0.006 0.000 1.037 242 R CA -1.156 54.936 56.100 -0.013 0.000 0.877 242 R CB 0.302 30.598 30.300 -0.008 0.000 1.255 242 R HN -0.215 nan 8.270 nan 0.000 0.467 243 M N 1.916 121.518 119.600 0.004 0.000 2.356 243 M HA 0.138 4.633 4.480 0.024 0.000 0.348 243 M C 0.526 176.830 176.300 0.007 0.000 1.595 243 M CA 2.549 57.856 55.300 0.012 0.000 1.095 243 M CB 0.150 32.763 32.600 0.020 0.000 1.963 243 M HN 1.074 nan 8.290 nan 0.000 0.459 244 G N 3.741 112.546 108.800 0.008 0.000 2.253 244 G HA2 -0.190 3.784 3.960 0.024 0.000 0.209 244 G HA3 -0.190 3.784 3.960 0.024 0.000 0.209 244 G C -0.296 174.605 174.900 0.003 0.000 0.997 244 G CA -0.147 44.956 45.100 0.005 0.000 0.640 244 G HN 0.601 nan 8.290 nan 0.000 0.496 245 E N 2.431 122.630 120.200 -0.000 0.000 2.133 245 E HA 0.556 4.920 4.350 0.024 0.000 0.274 245 E C -2.187 174.411 176.600 -0.004 0.000 0.930 245 E CA -2.318 54.080 56.400 -0.004 0.000 0.770 245 E CB 1.987 31.681 29.700 -0.010 0.000 1.104 245 E HN 0.229 nan 8.360 nan 0.000 0.403 246 P HA 0.274 nan 4.420 nan 0.000 0.275 246 P C -0.316 176.984 177.300 0.001 0.000 1.227 246 P CA -0.172 62.933 63.100 0.009 0.000 0.781 246 P CB 1.533 33.242 31.700 0.014 0.000 0.906 247 G N 1.421 110.223 108.800 0.004 0.000 2.827 247 G HA2 0.269 4.244 3.960 0.024 0.000 0.296 247 G HA3 0.269 4.244 3.960 0.024 0.000 0.296 247 G C -0.125 174.796 174.900 0.036 0.000 1.362 247 G CA -0.404 44.691 45.100 -0.009 0.000 0.809 247 G HN 0.253 nan 8.290 nan 0.000 0.522 248 D N -1.137 119.296 120.400 0.055 0.000 2.194 248 D HA 0.137 4.791 4.640 0.024 0.000 0.204 248 D C 0.301 176.754 176.300 0.255 0.000 0.964 248 D CA 1.589 55.683 54.000 0.157 0.000 0.846 248 D CB 0.026 40.952 40.800 0.211 0.000 0.962 248 D HN 0.429 nan 8.370 nan 0.000 0.490 249 Y N -1.776 118.556 120.300 0.052 0.000 2.609 249 Y HA 0.571 5.136 4.550 0.024 0.000 0.336 249 Y C -1.814 174.123 175.900 0.060 0.000 1.129 249 Y CA -1.560 56.574 58.100 0.056 0.000 1.040 249 Y CB 0.755 39.245 38.460 0.050 0.000 1.310 249 Y HN -0.358 nan 8.280 nan 0.000 0.460 250 L N 4.142 125.482 121.223 0.196 0.000 2.370 250 L HA 0.690 5.044 4.340 0.024 0.000 0.266 250 L C -0.300 176.687 176.870 0.195 0.000 1.002 250 L CA -1.408 53.497 54.840 0.108 0.000 0.818 250 L CB 1.787 43.917 42.059 0.118 0.000 1.325 250 L HN 0.866 nan 8.230 nan 0.000 0.418 251 I N -1.275 119.368 120.570 0.122 0.000 2.828 251 I HA 0.855 5.039 4.170 0.024 0.000 0.302 251 I C -0.971 175.186 176.117 0.067 0.000 1.101 251 I CA -0.514 60.864 61.300 0.130 0.000 1.031 251 I CB 2.679 40.757 38.000 0.130 0.000 1.231 251 I HN 0.695 nan 8.210 nan 0.000 0.427 252 E N 3.338 123.559 120.200 0.036 0.000 2.378 252 E HA 0.411 4.775 4.350 0.024 0.000 0.283 252 E C -1.490 175.058 176.600 -0.085 0.000 0.979 252 E CA -0.870 55.516 56.400 -0.023 0.000 0.795 252 E CB 2.173 31.863 29.700 -0.018 0.000 1.221 252 E HN 0.705 nan 8.360 nan 0.000 0.428 253 R N 1.798 122.211 120.500 -0.145 0.000 2.438 253 R HA 0.366 4.721 4.340 0.024 0.000 0.287 253 R C 0.608 176.754 176.300 -0.257 0.000 1.077 253 R CA 0.494 56.460 56.100 -0.223 0.000 1.034 253 R CB 1.072 31.224 30.300 -0.246 0.000 0.993 253 R HN 0.582 nan 8.270 nan 0.000 0.459 254 A N 3.895 126.553 122.820 -0.270 0.000 2.016 254 A HA 0.053 4.388 4.320 0.024 0.000 0.217 254 A C 0.328 177.872 177.584 -0.067 0.000 1.162 254 A CA 0.887 52.832 52.037 -0.153 0.000 0.662 254 A CB -0.235 18.757 19.000 -0.013 0.000 0.812 254 A HN 0.700 nan 8.150 nan 0.000 0.450 255 F N -4.759 115.086 119.950 -0.175 0.000 2.817 255 F HA 0.648 5.189 4.527 0.024 0.000 0.317 255 F C -1.229 174.495 175.800 -0.127 0.000 1.168 255 F CA -1.608 56.287 58.000 -0.175 0.000 0.911 255 F CB 0.881 39.785 39.000 -0.159 0.000 1.337 255 F HN -0.172 nan 8.300 nan 0.000 0.464 256 V N 0.661 120.640 119.914 0.108 0.000 2.815 256 V HA 0.530 4.665 4.120 0.024 0.000 0.314 256 V C -0.974 175.212 176.094 0.152 0.000 1.064 256 V CA -0.947 61.363 62.300 0.016 0.000 0.952 256 V CB 1.798 33.613 31.823 -0.013 0.000 1.020 256 V HN 0.777 nan 8.190 nan 0.000 0.439 257 E N 2.101 122.342 120.200 0.068 0.000 2.052 257 E HA 0.467 4.832 4.350 0.024 0.000 0.283 257 E C -0.610 176.021 176.600 0.052 0.000 1.071 257 E CA -0.372 56.084 56.400 0.093 0.000 0.851 257 E CB 0.595 30.327 29.700 0.054 0.000 1.066 257 E HN 0.544 nan 8.360 nan 0.000 0.396 258 K N 0.000 120.433 120.400 0.055 0.000 2.780 258 K HA 0.000 4.334 4.320 0.024 0.000 0.191 258 K CA 0.000 56.305 56.287 0.030 0.000 0.838 258 K CB 0.000 32.515 32.500 0.025 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543