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 2c37_1_W DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N 2.892 118.590 115.700 -0.003 0.000 2.498 2 S HA 0.964 5.434 4.470 0.000 0.000 0.317 2 S C -1.065 173.532 174.600 -0.004 0.000 1.090 2 S CA -0.006 58.192 58.200 -0.003 0.000 1.089 2 S CB 0.793 63.991 63.200 -0.003 0.000 0.997 2 S HN 0.858 nan 8.310 nan 0.000 0.470 3 S N 3.066 118.763 115.700 -0.004 0.000 2.570 3 S HA 0.563 5.033 4.470 0.000 0.000 0.286 3 S C -0.470 174.127 174.600 -0.006 0.000 1.099 3 S CA -0.932 57.265 58.200 -0.005 0.000 0.913 3 S CB 1.020 64.217 63.200 -0.005 0.000 1.085 3 S HN 0.650 nan 8.310 nan 0.000 0.480 4 T N 4.132 118.682 114.554 -0.006 0.000 2.822 4 T HA 0.196 4.546 4.350 0.000 0.000 0.288 4 T C -2.171 172.523 174.700 -0.010 0.000 0.991 4 T CA -0.361 61.734 62.100 -0.008 0.000 1.176 4 T CB -0.762 68.102 68.868 -0.007 0.000 0.951 4 T HN 0.520 nan 8.240 nan 0.000 0.526 5 P HA 0.114 nan 4.420 nan 0.000 0.266 5 P C 0.685 177.974 177.300 -0.019 0.000 1.215 5 P CA -0.205 62.884 63.100 -0.018 0.000 0.763 5 P CB 0.770 32.455 31.700 -0.024 0.000 0.806 6 S N 2.420 118.110 115.700 -0.017 0.000 2.501 6 S HA -0.124 4.346 4.470 0.000 0.000 0.220 6 S C 1.294 175.882 174.600 -0.020 0.000 0.997 6 S CA 0.544 58.734 58.200 -0.016 0.000 0.919 6 S CB -0.799 62.393 63.200 -0.013 0.000 0.778 6 S HN 0.506 nan 8.310 nan 0.000 0.523 7 N N 1.516 120.201 118.700 -0.025 0.000 2.354 7 N HA 0.062 4.802 4.740 0.000 0.000 0.179 7 N C 0.948 176.436 175.510 -0.037 0.000 1.021 7 N CA 0.812 53.843 53.050 -0.031 0.000 0.887 7 N CB -1.216 37.249 38.487 -0.037 0.000 0.974 7 N HN 0.581 nan 8.380 nan 0.000 0.437 8 Q N 1.157 120.933 119.800 -0.039 0.000 2.242 8 Q HA 0.024 4.365 4.340 0.000 0.000 0.284 8 Q C -0.344 175.635 176.000 -0.036 0.000 1.130 8 Q CA 0.102 55.878 55.803 -0.045 0.000 0.940 8 Q CB -0.861 27.854 28.738 -0.038 0.000 1.146 8 Q HN 0.422 nan 8.270 nan 0.000 0.388 9 N N 1.040 119.715 118.700 -0.042 0.000 2.475 9 N HA 0.384 5.124 4.740 0.000 0.000 0.267 9 N C -0.279 175.216 175.510 -0.024 0.000 1.169 9 N CA 0.609 53.640 53.050 -0.032 0.000 0.947 9 N CB 0.914 39.381 38.487 -0.035 0.000 1.061 9 N HN 0.849 nan 8.380 nan 0.000 0.466 10 I N 3.877 124.436 120.570 -0.019 0.000 2.352 10 I HA 0.327 4.497 4.170 0.000 0.000 0.290 10 I C 0.472 176.580 176.117 -0.014 0.000 1.036 10 I CA -0.538 60.753 61.300 -0.015 0.000 1.336 10 I CB 0.163 38.155 38.000 -0.013 0.000 1.407 10 I HN 0.608 nan 8.210 nan 0.000 0.497 11 I N 8.032 128.594 120.570 -0.014 0.000 2.312 11 I HA 0.618 4.788 4.170 0.000 0.000 0.290 11 I C -2.025 174.082 176.117 -0.017 0.000 1.008 11 I CA -2.016 59.275 61.300 -0.015 0.000 1.226 11 I CB 1.560 39.551 38.000 -0.015 0.000 1.371 11 I HN 0.602 nan 8.210 nan 0.000 0.468 12 P HA 0.097 nan 4.420 nan 0.000 0.266 12 P C 0.841 178.129 177.300 -0.020 0.000 1.193 12 P CA -0.011 63.079 63.100 -0.017 0.000 0.770 12 P CB 0.584 32.274 31.700 -0.016 0.000 0.836 13 I N 1.256 121.816 120.570 -0.017 0.000 2.194 13 I HA -0.293 3.877 4.170 0.000 0.000 0.246 13 I C 1.754 177.856 176.117 -0.025 0.000 1.093 13 I CA 1.477 62.766 61.300 -0.019 0.000 1.355 13 I CB -0.739 37.254 38.000 -0.013 0.000 1.046 13 I HN 0.300 nan 8.210 nan 0.000 0.413 14 I N 0.930 121.486 120.570 -0.023 0.000 2.208 14 I HA -0.285 3.885 4.170 0.000 0.000 0.245 14 I C 2.540 178.636 176.117 -0.036 0.000 1.097 14 I CA 1.706 62.990 61.300 -0.026 0.000 1.363 14 I CB -0.706 37.282 38.000 -0.021 0.000 1.051 14 I HN 0.144 nan 8.210 nan 0.000 0.413 15 K N 1.085 121.462 120.400 -0.037 0.000 2.097 15 K HA -0.185 4.135 4.320 0.000 0.000 0.205 15 K C 2.258 178.816 176.600 -0.070 0.000 1.050 15 K CA 1.152 57.411 56.287 -0.048 0.000 0.938 15 K CB -0.019 32.458 32.500 -0.038 0.000 0.718 15 K HN 0.186 nan 8.250 nan 0.000 0.442 16 K N 0.971 121.332 120.400 -0.064 0.000 2.026 16 K HA -0.189 4.131 4.320 0.000 0.000 0.208 16 K C 1.657 178.191 176.600 -0.110 0.000 1.048 16 K CA 1.840 58.077 56.287 -0.083 0.000 0.929 16 K CB 0.021 32.490 32.500 -0.051 0.000 0.713 16 K HN 0.218 nan 8.250 nan 0.000 0.439 17 E N 0.113 120.268 120.200 -0.075 0.000 2.118 17 E HA -0.160 4.190 4.350 0.000 0.000 0.195 17 E C 2.118 178.659 176.600 -0.099 0.000 0.992 17 E CA 1.186 57.544 56.400 -0.070 0.000 0.804 17 E CB -0.031 29.646 29.700 -0.040 0.000 0.741 17 E HN 0.198 nan 8.360 nan 0.000 0.458 18 S N 0.582 116.225 115.700 -0.097 0.000 2.359 18 S HA -0.195 4.275 4.470 0.000 0.000 0.223 18 S C 1.971 176.469 174.600 -0.169 0.000 1.039 18 S CA 1.166 59.304 58.200 -0.104 0.000 1.042 18 S CB -0.192 62.959 63.200 -0.083 0.000 0.915 18 S HN 0.198 nan 8.310 nan 0.000 0.439 19 I N 0.633 121.056 120.570 -0.245 0.000 2.252 19 I HA -0.114 4.056 4.170 0.000 0.000 0.245 19 I C 2.137 177.811 176.117 -0.739 0.000 1.102 19 I CA 0.684 61.717 61.300 -0.444 0.000 1.385 19 I CB -0.407 37.324 38.000 -0.448 0.000 1.064 19 I HN 0.140 nan 8.210 nan 0.000 0.414 20 V N 0.230 119.823 119.914 -0.535 0.000 2.287 20 V HA -0.290 3.830 4.120 0.000 0.000 0.248 20 V C 2.542 178.492 176.094 -0.240 0.000 1.053 20 V CA 2.203 64.258 62.300 -0.408 0.000 1.027 20 V CB -0.743 31.018 31.823 -0.102 0.000 0.646 20 V HN 0.382 nan 8.190 nan 0.000 0.447 21 S N 0.035 115.644 115.700 -0.152 0.000 2.407 21 S HA -0.190 4.280 4.470 0.000 0.000 0.235 21 S C 1.840 176.393 174.600 -0.079 0.000 1.036 21 S CA 1.661 59.814 58.200 -0.078 0.000 1.013 21 S CB -0.392 62.772 63.200 -0.060 0.000 0.820 21 S HN 0.487 nan 8.310 nan 0.000 0.476 22 L N -0.352 120.801 121.223 -0.118 0.000 2.131 22 L HA 0.007 4.347 4.340 0.000 0.000 0.206 22 L C 2.100 179.008 176.870 0.062 0.000 1.087 22 L CA 0.765 55.587 54.840 -0.030 0.000 0.767 22 L CB -0.472 41.578 42.059 -0.016 0.000 0.917 22 L HN 0.236 nan 8.230 nan 0.000 0.441 23 F N 0.675 120.443 119.950 -0.304 0.000 2.161 23 F HA -0.235 4.292 4.527 0.000 0.000 0.300 23 F C 2.617 178.024 175.800 -0.656 0.000 1.089 23 F CA 1.201 58.865 58.000 -0.560 0.000 1.282 23 F CB -0.868 37.594 39.000 -0.897 0.000 1.010 23 F HN 0.239 nan 8.300 nan 0.000 0.485 24 E N 0.308 120.341 120.200 -0.278 0.000 2.204 24 E HA -0.191 4.159 4.350 0.000 0.000 0.195 24 E C 1.450 178.056 176.600 0.010 0.000 0.990 24 E CA 0.923 57.297 56.400 -0.043 0.000 0.821 24 E CB 0.127 29.874 29.700 0.078 0.000 0.750 24 E HN 0.194 nan 8.360 nan 0.000 0.477 25 K N -0.776 119.616 120.400 -0.014 0.000 2.374 25 K HA 0.102 4.422 4.320 0.000 0.000 0.196 25 K C 0.748 177.343 176.600 -0.007 0.000 1.023 25 K CA 0.678 56.967 56.287 0.003 0.000 1.103 25 K CB 0.958 33.461 32.500 0.004 0.000 0.848 25 K HN 0.219 nan 8.250 nan 0.000 0.528 26 G N 2.354 111.133 108.800 -0.035 0.000 2.256 26 G HA2 -0.260 3.700 3.960 0.000 0.000 0.272 26 G HA3 -0.260 3.700 3.960 0.000 0.000 0.272 26 G C -0.170 174.703 174.900 -0.046 0.000 1.076 26 G CA 0.406 45.472 45.100 -0.056 0.000 0.882 26 G HN 0.387 nan 8.290 nan 0.000 0.497 27 I N -1.611 118.952 120.570 -0.011 0.000 3.004 27 I HA 0.741 4.911 4.170 0.000 0.000 0.305 27 I C -0.304 175.876 176.117 0.106 0.000 1.312 27 I CA -1.506 59.803 61.300 0.015 0.000 0.992 27 I CB 1.423 39.432 38.000 0.015 0.000 1.282 27 I HN 0.192 nan 8.210 nan 0.000 0.449 28 R N 3.458 124.013 120.500 0.092 0.000 2.923 28 R HA 0.446 4.786 4.340 0.000 0.000 0.252 28 R C 0.228 176.584 176.300 0.093 0.000 1.130 28 R CA -0.767 55.439 56.100 0.177 0.000 1.043 28 R CB 1.070 31.459 30.300 0.148 0.000 1.205 28 R HN 0.600 nan 8.270 nan 0.000 0.495 29 Q N 0.945 120.795 119.800 0.084 0.000 2.077 29 Q HA -0.233 4.107 4.340 0.000 0.000 0.206 29 Q C 1.082 177.100 176.000 0.031 0.000 0.989 29 Q CA 2.276 58.100 55.803 0.037 0.000 0.853 29 Q CB -0.153 28.599 28.738 0.024 0.000 0.907 29 Q HN 0.627 nan 8.270 nan 0.000 0.418 30 D N -1.404 119.018 120.400 0.036 0.000 2.363 30 D HA 0.003 4.643 4.640 0.000 0.000 0.220 30 D C 1.105 177.418 176.300 0.022 0.000 0.994 30 D CA 0.962 54.977 54.000 0.026 0.000 0.890 30 D CB -0.036 40.779 40.800 0.026 0.000 0.906 30 D HN 0.392 nan 8.370 nan 0.000 0.530 31 G N 0.684 109.498 108.800 0.024 0.000 2.176 31 G HA2 -0.286 3.674 3.960 0.000 0.000 0.232 31 G HA3 -0.286 3.674 3.960 0.000 0.000 0.232 31 G C 0.340 175.245 174.900 0.009 0.000 0.986 31 G CA 0.057 45.166 45.100 0.016 0.000 0.643 31 G HN 0.731 nan 8.290 nan 0.000 0.522 32 R N 0.339 120.843 120.500 0.006 0.000 2.546 32 R HA 0.719 5.059 4.340 0.000 0.000 0.266 32 R C 0.219 176.502 176.300 -0.029 0.000 1.086 32 R CA -0.590 55.506 56.100 -0.008 0.000 1.160 32 R CB 1.028 31.323 30.300 -0.008 0.000 1.138 32 R HN 0.168 nan 8.270 nan 0.000 0.567 33 K N 0.542 120.918 120.400 -0.040 0.000 2.102 33 K HA 0.132 4.452 4.320 0.000 0.000 0.244 33 K C 1.321 177.853 176.600 -0.114 0.000 1.021 33 K CA -0.474 55.775 56.287 -0.065 0.000 0.913 33 K CB 0.625 33.098 32.500 -0.045 0.000 1.062 33 K HN 0.488 nan 8.250 nan 0.000 0.485 34 L N 0.762 121.890 121.223 -0.159 0.000 2.261 34 L HA -0.166 4.174 4.340 0.000 0.000 0.216 34 L C 2.016 178.788 176.870 -0.163 0.000 1.114 34 L CA 1.480 56.179 54.840 -0.235 0.000 0.777 34 L CB -0.782 41.127 42.059 -0.250 0.000 0.910 34 L HN 0.829 nan 8.230 nan 0.000 0.440 35 T N -5.798 108.695 114.554 -0.103 0.000 3.054 35 T HA 0.126 4.476 4.350 0.000 0.000 0.255 35 T C 0.453 175.126 174.700 -0.044 0.000 1.035 35 T CA -0.538 61.521 62.100 -0.069 0.000 0.941 35 T CB -0.023 68.822 68.868 -0.039 0.000 1.026 35 T HN -0.032 nan 8.240 nan 0.000 0.533 36 D N 1.213 121.581 120.400 -0.054 0.000 2.304 36 D HA 0.324 4.964 4.640 0.000 0.000 0.247 36 D C -0.662 175.614 176.300 -0.039 0.000 1.089 36 D CA -0.281 53.715 54.000 -0.006 0.000 0.910 36 D CB 0.678 41.476 40.800 -0.004 0.000 1.199 36 D HN 0.268 nan 8.370 nan 0.000 0.426 37 Y N 0.714 121.010 120.300 -0.007 0.000 2.316 37 Y HA 0.220 4.770 4.550 0.000 0.000 0.324 37 Y C 1.453 177.354 175.900 0.002 0.000 1.267 37 Y CA -0.264 57.836 58.100 0.000 0.000 1.311 37 Y CB 0.918 39.380 38.460 0.004 0.000 1.267 37 Y HN 0.077 nan 8.280 nan 0.000 0.516 38 R N 2.166 122.777 120.500 0.185 0.000 2.726 38 R HA 0.193 4.533 4.340 0.000 0.000 0.272 38 R C -2.384 173.995 176.300 0.132 0.000 1.097 38 R CA -1.521 54.651 56.100 0.118 0.000 1.198 38 R CB -0.288 30.062 30.300 0.084 0.000 1.114 38 R HN 0.387 nan 8.270 nan 0.000 0.550 39 P HA -0.039 nan 4.420 nan 0.000 0.265 39 P C -1.216 176.117 177.300 0.055 0.000 1.193 39 P CA 0.079 63.217 63.100 0.064 0.000 0.765 39 P CB 0.450 32.177 31.700 0.046 0.000 0.823 40 L N 2.812 124.064 121.223 0.049 0.000 2.349 40 L HA 0.519 4.859 4.340 0.000 0.000 0.278 40 L C -0.610 176.252 176.870 -0.013 0.000 0.996 40 L CA 0.045 54.884 54.840 -0.002 0.000 0.825 40 L CB 1.595 43.634 42.059 -0.033 0.000 1.243 40 L HN 0.154 nan 8.230 nan 0.000 0.412 41 S N 5.790 121.437 115.700 -0.088 0.000 2.454 41 S HA 0.742 5.212 4.470 0.000 0.000 0.306 41 S C -0.582 173.851 174.600 -0.279 0.000 1.100 41 S CA -0.408 57.734 58.200 -0.096 0.000 1.087 41 S CB 1.015 64.194 63.200 -0.035 0.000 1.019 41 S HN 0.520 nan 8.310 nan 0.000 0.480 42 I N 2.544 122.881 120.570 -0.389 0.000 2.466 42 I HA 0.318 4.488 4.170 0.000 0.000 0.289 42 I C -0.551 175.543 176.117 -0.038 0.000 1.026 42 I CA -0.450 60.683 61.300 -0.279 0.000 1.078 42 I CB 2.291 40.028 38.000 -0.439 0.000 1.249 42 I HN 0.412 nan 8.210 nan 0.000 0.429 43 T N 6.983 121.520 114.554 -0.028 0.000 2.788 43 T HA 0.523 4.873 4.350 0.000 0.000 0.296 43 T C -0.016 174.727 174.700 0.072 0.000 1.009 43 T CA -0.445 61.682 62.100 0.044 0.000 0.949 43 T CB 0.698 69.598 68.868 0.053 0.000 0.946 43 T HN 0.261 nan 8.240 nan 0.000 0.453 44 L N 2.525 123.798 121.223 0.083 0.000 2.418 44 L HA 0.346 4.686 4.340 0.000 0.000 0.265 44 L C 0.943 177.874 176.870 0.102 0.000 1.143 44 L CA -0.345 54.545 54.840 0.084 0.000 0.809 44 L CB 0.248 42.348 42.059 0.069 0.000 1.124 44 L HN 0.703 nan 8.230 nan 0.000 0.456 45 D N -0.043 120.413 120.400 0.094 0.000 2.772 45 D HA -0.303 4.337 4.640 0.000 0.000 0.233 45 D C 0.527 176.881 176.300 0.090 0.000 1.143 45 D CA 0.754 54.799 54.000 0.076 0.000 0.700 45 D CB -0.838 39.990 40.800 0.046 0.000 1.076 45 D HN 0.572 nan 8.370 nan 0.000 0.430 46 Y N 0.114 120.420 120.300 0.009 0.000 2.263 46 Y HA 0.256 4.806 4.550 0.000 0.000 0.292 46 Y C 1.281 177.180 175.900 -0.002 0.000 1.130 46 Y CA 1.440 59.543 58.100 0.004 0.000 1.179 46 Y CB 0.187 38.649 38.460 0.003 0.000 0.998 46 Y HN 0.235 nan 8.280 nan 0.000 0.532 47 A N 1.412 124.261 122.820 0.047 0.000 2.478 47 A HA 0.288 4.608 4.320 0.000 0.000 0.327 47 A C 0.957 178.520 177.584 -0.035 0.000 1.431 47 A CA -0.673 51.346 52.037 -0.030 0.000 1.014 47 A CB 0.180 19.205 19.000 0.042 0.000 1.143 47 A HN 0.247 nan 8.150 nan 0.000 0.532 48 K N 1.834 122.188 120.400 -0.077 0.000 2.097 48 K HA -0.112 4.208 4.320 0.000 0.000 0.206 48 K C 1.080 177.673 176.600 -0.012 0.000 1.049 48 K CA 1.475 57.736 56.287 -0.043 0.000 0.933 48 K CB -0.039 32.425 32.500 -0.061 0.000 0.717 48 K HN 0.658 nan 8.250 nan 0.000 0.442 49 K N 0.621 121.009 120.400 -0.021 0.000 2.487 49 K HA 0.100 4.420 4.320 0.000 0.000 0.192 49 K C 0.307 176.916 176.600 0.014 0.000 1.027 49 K CA -0.143 56.139 56.287 -0.008 0.000 1.054 49 K CB 0.280 32.765 32.500 -0.025 0.000 0.824 49 K HN 0.088 nan 8.250 nan 0.000 0.510 50 A N 0.738 123.572 122.820 0.022 0.000 2.302 50 A HA 0.114 4.434 4.320 0.000 0.000 0.285 50 A C 0.154 177.780 177.584 0.071 0.000 1.105 50 A CA -0.547 51.517 52.037 0.045 0.000 0.816 50 A CB 0.486 19.512 19.000 0.042 0.000 1.067 50 A HN 0.085 nan 8.150 nan 0.000 0.489 51 D N 0.660 121.113 120.400 0.088 0.000 2.178 51 D HA 0.164 4.805 4.640 0.000 0.000 0.202 51 D C 0.886 177.196 176.300 0.016 0.000 0.974 51 D CA 2.116 56.169 54.000 0.089 0.000 0.841 51 D CB 0.090 40.936 40.800 0.077 0.000 0.953 51 D HN 0.755 nan 8.370 nan 0.000 0.478 52 G N -1.178 107.636 108.800 0.024 0.000 2.742 52 G HA2 0.527 4.487 3.960 0.000 0.000 0.296 52 G HA3 0.527 4.487 3.960 0.000 0.000 0.296 52 G C -1.208 173.720 174.900 0.047 0.000 1.436 52 G CA -0.302 44.810 45.100 0.020 0.000 0.928 52 G HN 0.117 nan 8.290 nan 0.000 0.520 53 S N -0.861 114.874 115.700 0.059 0.000 2.588 53 S HA 0.948 5.418 4.470 0.000 0.000 0.269 53 S C -0.772 173.879 174.600 0.086 0.000 1.157 53 S CA -0.256 57.991 58.200 0.079 0.000 0.824 53 S CB 1.840 65.097 63.200 0.094 0.000 1.126 53 S HN 2.446 nan 8.310 nan 0.000 0.464 54 A N 0.644 123.513 122.820 0.082 0.000 2.488 54 A HA 0.706 5.026 4.320 0.000 0.000 0.295 54 A C -1.721 175.869 177.584 0.010 0.000 1.045 54 A CA -0.557 51.511 52.037 0.053 0.000 0.703 54 A CB 1.403 20.422 19.000 0.030 0.000 1.271 54 A HN 1.242 nan 8.150 nan 0.000 0.400 55 L N 3.141 124.334 121.223 -0.050 0.000 2.265 55 L HA 0.667 5.007 4.340 0.000 0.000 0.289 55 L C -0.885 175.896 176.870 -0.148 0.000 1.033 55 L CA -0.203 54.529 54.840 -0.180 0.000 0.814 55 L CB 1.388 43.162 42.059 -0.475 0.000 1.203 55 L HN 0.450 nan 8.230 nan 0.000 0.423 56 V N 5.686 125.525 119.914 -0.124 0.000 2.370 56 V HA 0.435 4.555 4.120 0.000 0.000 0.283 56 V C -0.173 175.858 176.094 -0.105 0.000 1.023 56 V CA -0.739 61.489 62.300 -0.120 0.000 0.857 56 V CB 1.409 33.176 31.823 -0.094 0.000 0.985 56 V HN 0.645 nan 8.190 nan 0.000 0.443 57 K N 5.137 125.476 120.400 -0.101 0.000 2.367 57 K HA 0.586 4.906 4.320 0.000 0.000 0.263 57 K C -1.157 175.416 176.600 -0.045 0.000 1.000 57 K CA -0.660 55.587 56.287 -0.066 0.000 0.891 57 K CB 1.897 34.363 32.500 -0.056 0.000 1.117 57 K HN 0.423 nan 8.250 nan 0.000 0.443 58 L N 3.297 124.507 121.223 -0.022 0.000 2.324 58 L HA 0.404 4.744 4.340 0.000 0.000 0.274 58 L C 0.517 177.404 176.870 0.028 0.000 1.012 58 L CA 0.669 55.520 54.840 0.018 0.000 0.859 58 L CB 0.709 42.794 42.059 0.042 0.000 1.224 58 L HN 0.900 nan 8.230 nan 0.000 0.429 59 G N 3.414 112.234 108.800 0.035 0.000 2.591 59 G HA2 -0.428 3.532 3.960 0.000 0.000 0.298 59 G HA3 -0.428 3.532 3.960 0.000 0.000 0.298 59 G C 0.689 175.599 174.900 0.017 0.000 1.195 59 G CA 0.688 45.806 45.100 0.029 0.000 0.989 59 G HN 1.147 nan 8.290 nan 0.000 0.551 60 T N -1.764 112.801 114.554 0.019 0.000 3.107 60 T HA 0.434 4.784 4.350 0.000 0.000 0.249 60 T C 0.939 175.645 174.700 0.010 0.000 1.096 60 T CA 1.375 63.486 62.100 0.018 0.000 1.012 60 T CB -0.011 68.875 68.868 0.030 0.000 0.977 60 T HN 0.743 nan 8.240 nan 0.000 0.527 61 T N 3.217 117.768 114.554 -0.006 0.000 2.832 61 T HA 0.531 4.881 4.350 0.000 0.000 0.296 61 T C -0.335 174.340 174.700 -0.042 0.000 0.968 61 T CA -0.230 61.847 62.100 -0.038 0.000 1.107 61 T CB 0.819 69.643 68.868 -0.074 0.000 0.916 61 T HN 0.283 nan 8.240 nan 0.000 0.517 62 M N 3.425 122.998 119.600 -0.044 0.000 2.321 62 M HA 0.515 4.995 4.480 0.000 0.000 0.315 62 M C -1.334 174.939 176.300 -0.044 0.000 1.052 62 M CA -0.853 54.417 55.300 -0.050 0.000 0.936 62 M CB 2.154 34.727 32.600 -0.045 0.000 1.639 62 M HN 0.292 nan 8.290 nan 0.000 0.433 63 V N 4.428 124.313 119.914 -0.049 0.000 2.577 63 V HA 0.475 4.595 4.120 0.000 0.000 0.303 63 V C -1.148 174.937 176.094 -0.014 0.000 1.042 63 V CA -0.803 61.486 62.300 -0.018 0.000 0.872 63 V CB 2.215 34.024 31.823 -0.023 0.000 0.998 63 V HN 0.699 nan 8.190 nan 0.000 0.423 64 L N 4.905 126.151 121.223 0.038 0.000 2.298 64 L HA 0.928 5.268 4.340 0.000 0.000 0.284 64 L C 0.132 177.070 176.870 0.112 0.000 1.013 64 L CA -0.078 54.790 54.840 0.047 0.000 0.824 64 L CB 1.110 43.196 42.059 0.045 0.000 1.221 64 L HN 0.782 nan 8.230 nan 0.000 0.418 65 A N 3.485 126.359 122.820 0.089 0.000 2.324 65 A HA 0.923 5.243 4.320 0.000 0.000 0.330 65 A C -0.094 177.551 177.584 0.102 0.000 1.165 65 A CA 0.043 52.146 52.037 0.110 0.000 0.813 65 A CB 1.173 20.222 19.000 0.083 0.000 1.197 65 A HN 0.938 nan 8.150 nan 0.000 0.484 66 G N 0.413 109.282 108.800 0.114 0.000 2.682 66 G HA2 0.613 4.573 3.960 0.000 0.000 0.300 66 G HA3 0.613 4.573 3.960 0.000 0.000 0.300 66 G C -0.478 174.486 174.900 0.107 0.000 1.391 66 G CA 0.062 45.218 45.100 0.093 0.000 0.990 66 G HN 1.143 nan 8.290 nan 0.000 0.501 67 T N -1.284 113.324 114.554 0.091 0.000 2.925 67 T HA 0.802 5.152 4.350 0.000 0.000 0.285 67 T C -0.559 174.213 174.700 0.119 0.000 1.021 67 T CA -0.868 61.297 62.100 0.107 0.000 1.042 67 T CB 2.433 71.337 68.868 0.059 0.000 1.037 67 T HN 0.419 nan 8.240 nan 0.000 0.481 68 K N 1.078 121.587 120.400 0.182 0.000 2.535 68 K HA 0.649 4.969 4.320 0.000 0.000 0.250 68 K C -1.850 174.924 176.600 0.291 0.000 0.948 68 K CA -0.613 55.793 56.287 0.197 0.000 0.796 68 K CB 1.469 34.062 32.500 0.155 0.000 1.216 68 K HN 0.500 nan 8.250 nan 0.000 0.432 69 L N 2.710 124.074 121.223 0.235 0.000 2.307 69 L HA 0.543 4.883 4.340 0.000 0.000 0.284 69 L C -0.548 176.603 176.870 0.469 0.000 1.023 69 L CA 0.001 55.007 54.840 0.277 0.000 0.810 69 L CB 1.650 43.678 42.059 -0.050 0.000 1.231 69 L HN 0.634 nan 8.230 nan 0.000 0.423 70 E N 2.813 123.355 120.200 0.570 0.000 2.340 70 E HA 0.499 4.849 4.350 0.000 0.000 0.273 70 E C -1.171 175.619 176.600 0.317 0.000 0.891 70 E CA -0.749 55.927 56.400 0.460 0.000 0.757 70 E CB 2.638 32.584 29.700 0.410 0.000 1.231 70 E HN 0.370 nan 8.360 nan 0.000 0.439 71 I N 2.380 122.985 120.570 0.059 0.000 2.371 71 I HA 0.197 4.367 4.170 0.000 0.000 0.290 71 I C -0.307 175.762 176.117 -0.080 0.000 1.028 71 I CA 0.186 61.374 61.300 -0.186 0.000 1.345 71 I CB 0.513 38.305 38.000 -0.347 0.000 1.407 71 I HN 0.281 nan 8.210 nan 0.000 0.501 72 D N 4.815 125.149 120.400 -0.109 0.000 2.547 72 D HA 0.324 4.964 4.640 0.000 0.000 0.231 72 D C -0.107 176.111 176.300 -0.137 0.000 1.099 72 D CA -0.517 53.431 54.000 -0.086 0.000 0.901 72 D CB 1.836 42.590 40.800 -0.076 0.000 1.478 72 D HN 0.403 nan 8.370 nan 0.000 0.471 73 K N 1.671 122.005 120.400 -0.110 0.000 2.401 73 K HA 0.341 4.661 4.320 0.000 0.000 0.278 73 K C -2.244 174.237 176.600 -0.198 0.000 1.018 73 K CA -0.905 55.311 56.287 -0.119 0.000 0.981 73 K CB -0.662 31.798 32.500 -0.067 0.000 0.933 73 K HN 0.269 nan 8.250 nan 0.000 0.477 74 P HA 0.210 nan 4.420 nan 0.000 0.275 74 P C -0.625 176.509 177.300 -0.275 0.000 1.266 74 P CA -0.439 62.461 63.100 -0.334 0.000 0.793 74 P CB 0.186 31.772 31.700 -0.190 0.000 1.074 75 Y N -0.865 119.420 120.300 -0.024 0.000 2.260 75 Y HA 0.141 4.691 4.550 0.000 0.000 0.339 75 Y C 2.112 178.002 175.900 -0.016 0.000 1.317 75 Y CA 0.001 58.090 58.100 -0.019 0.000 1.514 75 Y CB -0.265 38.182 38.460 -0.021 0.000 1.382 75 Y HN 0.425 nan 8.280 nan 0.000 0.581 76 E N -0.167 120.133 120.200 0.166 0.000 2.307 76 E HA -0.100 4.250 4.350 0.000 0.000 0.195 76 E C 1.320 177.960 176.600 0.067 0.000 0.975 76 E CA 0.710 57.159 56.400 0.081 0.000 0.878 76 E CB 0.086 29.819 29.700 0.055 0.000 0.845 76 E HN 0.751 nan 8.360 nan 0.000 0.488 77 D N 0.898 121.344 120.400 0.076 0.000 2.269 77 D HA -0.104 4.536 4.640 0.000 0.000 0.208 77 D C 0.946 177.288 176.300 0.070 0.000 0.963 77 D CA 1.072 55.101 54.000 0.048 0.000 0.864 77 D CB -0.011 40.796 40.800 0.011 0.000 0.936 77 D HN 0.076 nan 8.370 nan 0.000 0.505 78 T N -1.797 112.837 114.554 0.133 0.000 3.466 78 T HA 0.402 4.752 4.350 0.000 0.000 0.297 78 T C -2.395 172.348 174.700 0.071 0.000 1.640 78 T CA -1.453 60.719 62.100 0.120 0.000 1.631 78 T CB 1.606 70.589 68.868 0.192 0.000 0.928 78 T HN -0.225 nan 8.240 nan 0.000 0.688 79 P HA 0.099 nan 4.420 nan 0.000 0.225 79 P C 0.475 177.766 177.300 -0.015 0.000 1.156 79 P CA 0.576 63.680 63.100 0.006 0.000 0.787 79 P CB 0.164 31.869 31.700 0.008 0.000 0.802 80 N N -0.047 118.650 118.700 -0.006 0.000 2.541 80 N HA 0.170 4.910 4.740 0.000 0.000 0.297 80 N C -0.314 175.190 175.510 -0.009 0.000 1.503 80 N CA 0.075 53.118 53.050 -0.012 0.000 0.919 80 N CB 0.707 39.191 38.487 -0.005 0.000 1.305 80 N HN 0.279 nan 8.380 nan 0.000 0.501 81 Q N -0.581 119.208 119.800 -0.018 0.000 2.345 81 Q HA 0.489 4.829 4.340 0.000 0.000 0.275 81 Q C 0.099 176.069 176.000 -0.049 0.000 1.063 81 Q CA -0.830 54.965 55.803 -0.014 0.000 0.819 81 Q CB 2.561 31.308 28.738 0.015 0.000 1.356 81 Q HN 0.264 nan 8.270 nan 0.000 0.418 82 G N 1.487 110.270 108.800 -0.027 0.000 2.611 82 G HA2 0.232 4.192 3.960 0.000 0.000 0.273 82 G HA3 0.232 4.192 3.960 0.000 0.000 0.273 82 G C -0.322 174.544 174.900 -0.057 0.000 1.305 82 G CA -0.295 44.785 45.100 -0.033 0.000 1.010 82 G HN 0.530 nan 8.290 nan 0.000 0.509 83 N N -0.895 117.757 118.700 -0.080 0.000 2.314 83 N HA 0.450 5.190 4.740 0.000 0.000 0.304 83 N C -1.397 174.051 175.510 -0.102 0.000 1.073 83 N CA -0.525 52.473 53.050 -0.087 0.000 0.822 83 N CB 2.426 40.808 38.487 -0.176 0.000 1.280 83 N HN 0.329 nan 8.380 nan 0.000 0.489 84 L N 2.101 123.277 121.223 -0.078 0.000 2.333 84 L HA 0.641 4.981 4.340 0.000 0.000 0.280 84 L C -1.286 175.509 176.870 -0.126 0.000 1.004 84 L CA -0.405 54.377 54.840 -0.098 0.000 0.820 84 L CB 0.914 42.945 42.059 -0.047 0.000 1.247 84 L HN 0.489 nan 8.230 nan 0.000 0.416 85 I N 5.980 126.437 120.570 -0.188 0.000 2.439 85 I HA 0.415 4.585 4.170 0.000 0.000 0.283 85 I C -0.802 175.320 176.117 0.009 0.000 1.023 85 I CA -0.734 60.477 61.300 -0.149 0.000 1.100 85 I CB 1.878 39.641 38.000 -0.396 0.000 1.238 85 I HN 0.252 nan 8.210 nan 0.000 0.445 86 V N 5.308 125.243 119.914 0.034 0.000 2.472 86 V HA 0.457 4.577 4.120 0.000 0.000 0.290 86 V C -0.339 175.808 176.094 0.088 0.000 1.037 86 V CA -0.567 61.773 62.300 0.067 0.000 0.908 86 V CB 1.787 33.633 31.823 0.039 0.000 0.985 86 V HN 0.769 nan 8.190 nan 0.000 0.454 87 N N 2.650 121.413 118.700 0.105 0.000 2.336 87 N HA 0.622 5.362 4.740 0.000 0.000 0.290 87 N C -1.592 173.934 175.510 0.027 0.000 1.058 87 N CA -0.331 52.769 53.050 0.083 0.000 0.865 87 N CB 2.128 40.698 38.487 0.138 0.000 1.581 87 N HN 0.386 nan 8.380 nan 0.000 0.480 88 V N 2.294 122.192 119.914 -0.028 0.000 2.555 88 V HA 0.522 4.642 4.120 0.000 0.000 0.302 88 V C -0.562 175.422 176.094 -0.182 0.000 1.038 88 V CA -0.609 61.638 62.300 -0.089 0.000 0.887 88 V CB 1.764 33.560 31.823 -0.045 0.000 0.991 88 V HN 0.638 nan 8.190 nan 0.000 0.434 89 E N 4.393 124.386 120.200 -0.346 0.000 2.224 89 E HA 0.535 4.885 4.350 0.000 0.000 0.265 89 E C -1.477 174.986 176.600 -0.229 0.000 0.878 89 E CA -0.658 55.512 56.400 -0.383 0.000 0.759 89 E CB 2.650 31.889 29.700 -0.767 0.000 1.164 89 E HN 0.488 nan 8.360 nan 0.000 0.414 90 L N 3.961 125.131 121.223 -0.088 0.000 2.307 90 L HA 0.374 4.714 4.340 0.000 0.000 0.282 90 L C 0.932 177.816 176.870 0.023 0.000 1.051 90 L CA -0.276 54.572 54.840 0.014 0.000 0.804 90 L CB 0.769 42.881 42.059 0.088 0.000 1.197 90 L HN 0.526 nan 8.230 nan 0.000 0.431 91 L N 0.580 121.843 121.223 0.066 0.000 2.547 91 L HA 0.266 4.606 4.340 0.000 0.000 0.218 91 L C -0.941 175.971 176.870 0.069 0.000 1.048 91 L CA -0.431 54.453 54.840 0.073 0.000 0.859 91 L CB -1.204 40.920 42.059 0.109 0.000 1.128 91 L HN 0.545 nan 8.230 nan 0.000 0.483 105 E N -1.531 118.671 120.200 0.004 0.000 1.603 105 E HA -0.028 4.322 4.350 0.000 0.000 0.238 105 E C 0.417 177.022 176.600 0.009 0.000 1.062 105 E CA 0.262 56.664 56.400 0.005 0.000 1.490 105 E CB -0.869 28.833 29.700 0.003 0.000 4.197 105 E HN 0.198 nan 8.360 nan 0.000 0.849 106 N N 1.472 120.182 118.700 0.016 0.000 2.188 106 N HA -0.079 4.661 4.740 0.000 0.000 0.184 106 N C 1.772 177.298 175.510 0.026 0.000 1.018 106 N CA 1.389 54.456 53.050 0.029 0.000 0.858 106 N CB -0.086 38.434 38.487 0.054 0.000 0.989 106 N HN 0.279 nan 8.380 nan 0.000 0.426 107 A N 1.714 124.545 122.820 0.018 0.000 1.902 107 A HA -0.089 4.231 4.320 0.000 0.000 0.217 107 A C 2.314 179.897 177.584 -0.003 0.000 1.181 107 A CA 0.960 52.997 52.037 0.000 0.000 0.623 107 A CB -0.638 18.352 19.000 -0.016 0.000 0.818 107 A HN 0.157 nan 8.150 nan 0.000 0.443 108 I N -0.767 119.803 120.570 0.001 0.000 2.202 108 I HA -0.242 3.928 4.170 0.000 0.000 0.242 108 I C 2.589 178.707 176.117 0.002 0.000 1.091 108 I CA 1.662 62.963 61.300 0.003 0.000 1.368 108 I CB -0.304 37.698 38.000 0.003 0.000 1.058 108 I HN 0.522 nan 8.210 nan 0.000 0.410 109 E N 1.368 121.569 120.200 0.002 0.000 2.049 109 E HA -0.256 4.094 4.350 0.000 0.000 0.198 109 E C 2.375 178.974 176.600 -0.002 0.000 1.007 109 E CA 1.615 58.014 56.400 -0.001 0.000 0.809 109 E CB -0.125 29.576 29.700 0.001 0.000 0.749 109 E HN 0.415 nan 8.360 nan 0.000 0.450 110 L N 0.523 121.747 121.223 0.002 0.000 1.990 110 L HA -0.265 4.075 4.340 0.000 0.000 0.213 110 L C 2.793 179.663 176.870 -0.000 0.000 1.072 110 L CA 1.490 56.329 54.840 -0.001 0.000 0.755 110 L CB -0.659 41.398 42.059 -0.003 0.000 0.889 110 L HN 0.241 nan 8.230 nan 0.000 0.432 111 A N 0.029 122.850 122.820 0.002 0.000 1.892 111 A HA -0.259 4.061 4.320 0.000 0.000 0.218 111 A C 2.380 179.969 177.584 0.008 0.000 1.188 111 A CA 2.034 54.076 52.037 0.009 0.000 0.631 111 A CB -0.595 18.412 19.000 0.013 0.000 0.822 111 A HN 0.380 nan 8.150 nan 0.000 0.447 112 R N -0.937 119.564 120.500 0.002 0.000 2.075 112 R HA -0.045 4.295 4.340 0.000 0.000 0.232 112 R C 2.075 178.372 176.300 -0.005 0.000 1.126 112 R CA 1.337 57.436 56.100 -0.002 0.000 0.963 112 R CB -0.576 29.720 30.300 -0.006 0.000 0.858 112 R HN 0.414 nan 8.270 nan 0.000 0.435 113 V N 0.655 120.564 119.914 -0.008 0.000 2.295 113 V HA -0.214 3.906 4.120 0.000 0.000 0.246 113 V C 2.405 178.496 176.094 -0.005 0.000 1.049 113 V CA 1.580 63.872 62.300 -0.014 0.000 1.024 113 V CB -0.346 31.465 31.823 -0.020 0.000 0.648 113 V HN 0.102 nan 8.190 nan 0.000 0.447 114 V N 0.483 120.398 119.914 0.003 0.000 2.255 114 V HA -0.326 3.794 4.120 0.000 0.000 0.247 114 V C 2.460 178.564 176.094 0.016 0.000 1.051 114 V CA 2.470 64.779 62.300 0.014 0.000 1.018 114 V CB -0.726 31.108 31.823 0.018 0.000 0.641 114 V HN 0.702 nan 8.190 nan 0.000 0.445 115 D N -0.065 120.342 120.400 0.012 0.000 2.103 115 D HA -0.258 4.382 4.640 0.000 0.000 0.190 115 D C 2.376 178.680 176.300 0.008 0.000 0.997 115 D CA 1.910 55.915 54.000 0.009 0.000 0.833 115 D CB -0.100 40.702 40.800 0.004 0.000 0.961 115 D HN 0.317 nan 8.370 nan 0.000 0.447 116 R N -0.047 120.454 120.500 0.002 0.000 2.103 116 R HA -0.143 4.197 4.340 0.000 0.000 0.242 116 R C 2.657 178.962 176.300 0.009 0.000 1.142 116 R CA 1.860 57.960 56.100 0.001 0.000 0.960 116 R CB -0.225 30.070 30.300 -0.008 0.000 0.858 116 R HN 0.290 nan 8.270 nan 0.000 0.439 117 S N 0.085 115.793 115.700 0.012 0.000 2.406 117 S HA -0.050 4.420 4.470 0.000 0.000 0.228 117 S C 1.994 176.624 174.600 0.049 0.000 1.020 117 S CA 0.674 58.888 58.200 0.025 0.000 0.965 117 S CB -0.234 62.978 63.200 0.020 0.000 0.798 117 S HN 0.241 nan 8.310 nan 0.000 0.488 118 L N 0.505 121.753 121.223 0.042 0.000 2.131 118 L HA 0.144 4.484 4.340 0.000 0.000 0.206 118 L C 3.133 180.021 176.870 0.031 0.000 1.087 118 L CA 1.144 56.011 54.840 0.045 0.000 0.767 118 L CB -0.366 41.711 42.059 0.029 0.000 0.917 118 L HN 0.302 nan 8.230 nan 0.000 0.441 119 R N 0.166 120.678 120.500 0.021 0.000 2.055 119 R HA -0.120 4.220 4.340 0.000 0.000 0.226 119 R C 1.808 178.122 176.300 0.023 0.000 1.135 119 R CA 1.482 57.590 56.100 0.013 0.000 0.959 119 R CB 0.021 30.325 30.300 0.007 0.000 0.854 119 R HN 0.256 nan 8.270 nan 0.000 0.431 120 D N 0.026 120.443 120.400 0.028 0.000 2.178 120 D HA -0.110 4.530 4.640 0.000 0.000 0.202 120 D C 1.852 178.188 176.300 0.059 0.000 0.974 120 D CA 1.583 55.603 54.000 0.033 0.000 0.841 120 D CB -0.055 40.759 40.800 0.023 0.000 0.953 120 D HN 0.311 nan 8.370 nan 0.000 0.478 121 S N 0.306 116.058 115.700 0.087 0.000 2.461 121 S HA -0.088 4.382 4.470 0.000 0.000 0.228 121 S C 0.872 175.581 174.600 0.182 0.000 1.005 121 S CA 0.195 58.493 58.200 0.164 0.000 0.942 121 S CB -0.034 63.303 63.200 0.228 0.000 0.776 121 S HN 0.036 nan 8.310 nan 0.000 0.514 122 K N 0.312 120.756 120.400 0.073 0.000 3.117 122 K HA -0.187 4.133 4.320 0.000 0.000 0.269 122 K C 1.000 177.510 176.600 -0.150 0.000 1.098 122 K CA 0.749 57.027 56.287 -0.014 0.000 0.785 122 K CB -2.575 29.923 32.500 -0.003 0.000 1.242 122 K HN 0.585 nan 8.250 nan 0.000 0.491 123 A N 0.242 123.015 122.820 -0.078 0.000 1.877 123 A HA -0.051 4.269 4.320 0.000 0.000 0.216 123 A C 1.093 178.537 177.584 -0.234 0.000 1.186 123 A CA 1.125 53.033 52.037 -0.214 0.000 0.620 123 A CB 0.046 19.090 19.000 0.073 0.000 0.822 123 A HN 0.311 nan 8.150 nan 0.000 0.443 124 L N 0.534 121.677 121.223 -0.134 0.000 2.275 124 L HA 0.475 4.815 4.340 0.000 0.000 0.288 124 L C -1.032 175.772 176.870 -0.111 0.000 1.046 124 L CA -0.662 54.094 54.840 -0.139 0.000 0.805 124 L CB 1.253 43.250 42.059 -0.103 0.000 1.193 124 L HN 0.171 nan 8.230 nan 0.000 0.426 125 D N 4.292 124.621 120.400 -0.118 0.000 2.380 125 D HA 0.175 4.815 4.640 0.000 0.000 0.230 125 D C 0.995 177.264 176.300 -0.053 0.000 1.154 125 D CA -0.011 53.940 54.000 -0.082 0.000 0.859 125 D CB 0.719 41.467 40.800 -0.087 0.000 1.045 125 D HN 0.632 nan 8.370 nan 0.000 0.495 126 L N 2.513 123.716 121.223 -0.034 0.000 2.201 126 L HA -0.104 4.236 4.340 0.000 0.000 0.212 126 L C 2.342 179.208 176.870 -0.005 0.000 1.105 126 L CA 1.304 56.134 54.840 -0.016 0.000 0.775 126 L CB -0.520 41.534 42.059 -0.007 0.000 0.913 126 L HN 0.494 nan 8.230 nan 0.000 0.440 127 T N -3.568 110.981 114.554 -0.009 0.000 3.035 127 T HA -0.132 4.218 4.350 0.000 0.000 0.268 127 T C 1.581 176.281 174.700 0.001 0.000 1.109 127 T CA 0.667 62.764 62.100 -0.004 0.000 1.119 127 T CB -0.128 68.737 68.868 -0.005 0.000 0.900 127 T HN 0.253 nan 8.240 nan 0.000 0.503 128 K N 0.357 120.757 120.400 -0.001 0.000 2.417 128 K HA 0.357 4.677 4.320 0.000 0.000 0.196 128 K C 1.062 177.690 176.600 0.047 0.000 1.023 128 K CA -0.033 56.260 56.287 0.009 0.000 1.122 128 K CB 0.087 32.578 32.500 -0.015 0.000 0.850 128 K HN 0.386 nan 8.250 nan 0.000 0.521 129 L N 1.000 122.262 121.223 0.066 0.000 2.667 129 L HA 0.121 4.461 4.340 0.000 0.000 0.232 129 L C 0.083 177.044 176.870 0.150 0.000 1.138 129 L CA -0.218 54.725 54.840 0.171 0.000 0.921 129 L CB 0.621 42.768 42.059 0.147 0.000 1.180 129 L HN -0.145 nan 8.230 nan 0.000 0.487 130 V N 0.831 120.778 119.914 0.055 0.000 2.572 130 V HA 0.037 4.157 4.120 0.000 0.000 0.291 130 V C 1.124 177.209 176.094 -0.015 0.000 1.039 130 V CA 0.413 62.709 62.300 -0.007 0.000 1.055 130 V CB 1.654 33.467 31.823 -0.016 0.000 0.969 130 V HN 0.172 nan 8.190 nan 0.000 0.482 131 I N 2.245 122.760 120.570 -0.092 0.000 3.325 131 I HA 0.225 4.395 4.170 0.000 0.000 0.237 131 I C 0.806 176.876 176.117 -0.079 0.000 1.068 131 I CA 0.290 61.526 61.300 -0.107 0.000 1.511 131 I CB 0.235 38.087 38.000 -0.247 0.000 1.409 131 I HN 0.566 nan 8.210 nan 0.000 0.464 132 E N 2.257 122.398 120.200 -0.099 0.000 2.114 132 E HA 0.320 4.670 4.350 0.000 0.000 0.266 132 E C -2.501 174.060 176.600 -0.066 0.000 0.896 132 E CA -2.698 53.659 56.400 -0.072 0.000 0.750 132 E CB 1.101 30.756 29.700 -0.076 0.000 1.121 132 E HN -0.082 nan 8.360 nan 0.000 0.413 133 P HA 0.082 nan 4.420 nan 0.000 0.264 133 P C 0.707 177.982 177.300 -0.042 0.000 1.193 133 P CA 1.076 64.152 63.100 -0.041 0.000 0.763 133 P CB 0.895 32.579 31.700 -0.027 0.000 0.810 134 G N 1.587 110.359 108.800 -0.046 0.000 2.412 134 G HA2 -0.428 3.532 3.960 0.000 0.000 0.252 134 G HA3 -0.428 3.532 3.960 0.000 0.000 0.252 134 G C 1.295 176.164 174.900 -0.052 0.000 1.038 134 G CA 1.034 46.109 45.100 -0.042 0.000 0.628 134 G HN 0.788 nan 8.290 nan 0.000 0.531 135 K N -0.354 120.009 120.400 -0.060 0.000 2.063 135 K HA 0.683 5.003 4.320 0.000 0.000 0.204 135 K C 1.430 177.974 176.600 -0.095 0.000 1.039 135 K CA 2.167 58.413 56.287 -0.067 0.000 0.957 135 K CB -0.313 32.151 32.500 -0.061 0.000 0.764 135 K HN 2.085 nan 8.250 nan 0.000 0.447 136 S N -0.652 114.976 115.700 -0.119 0.000 2.572 136 S HA 0.605 5.075 4.470 0.000 0.000 0.274 136 S C -0.547 173.930 174.600 -0.205 0.000 1.150 136 S CA -0.157 57.943 58.200 -0.167 0.000 0.944 136 S CB 0.958 64.045 63.200 -0.188 0.000 1.071 136 S HN 1.107 nan 8.310 nan 0.000 0.479 137 V N -1.154 118.623 119.914 -0.228 0.000 3.130 137 V HA 0.794 4.914 4.120 0.000 0.000 0.310 137 V C -1.264 174.694 176.094 -0.227 0.000 1.158 137 V CA -1.515 60.660 62.300 -0.210 0.000 1.029 137 V CB 0.884 32.623 31.823 -0.140 0.000 1.057 137 V HN 0.990 nan 8.190 nan 0.000 0.436 138 W N 0.400 121.662 121.300 -0.065 0.000 2.287 138 W HA 0.616 5.276 4.660 0.000 0.000 0.313 138 W C 0.322 176.787 176.519 -0.091 0.000 1.267 138 W CA 0.017 57.333 57.345 -0.049 0.000 1.201 138 W CB 1.466 30.906 29.460 -0.034 0.000 1.196 138 W HN 0.615 nan 8.180 nan 0.000 0.536 139 T N 3.208 117.889 114.554 0.212 0.000 2.771 139 T HA 0.339 4.689 4.350 0.000 0.000 0.281 139 T C -0.541 174.163 174.700 0.007 0.000 0.982 139 T CA -0.614 61.473 62.100 -0.022 0.000 0.978 139 T CB 0.886 69.661 68.868 -0.155 0.000 0.930 139 T HN 0.056 nan 8.240 nan 0.000 0.447 140 V N 4.464 124.319 119.914 -0.098 0.000 2.304 140 V HA 0.274 4.394 4.120 0.000 0.000 0.269 140 V C -0.671 175.375 176.094 -0.080 0.000 1.036 140 V CA -1.057 61.224 62.300 -0.031 0.000 0.840 140 V CB 0.095 31.896 31.823 -0.036 0.000 1.036 140 V HN 0.842 nan 8.190 nan 0.000 0.466 141 W N 5.592 126.932 121.300 0.065 0.000 2.388 141 W HA 0.521 5.181 4.660 0.000 0.000 0.308 141 W C -0.167 176.386 176.519 0.057 0.000 1.263 141 W CA -0.494 56.891 57.345 0.067 0.000 1.286 141 W CB 0.846 30.351 29.460 0.074 0.000 1.294 141 W HN 0.369 nan 8.180 nan 0.000 0.493 142 L N 5.694 127.065 121.223 0.246 0.000 2.276 142 L HA 0.411 4.751 4.340 0.000 0.000 0.286 142 L C -0.668 176.324 176.870 0.203 0.000 1.024 142 L CA -0.310 54.638 54.840 0.179 0.000 0.826 142 L CB 0.299 42.420 42.059 0.103 0.000 1.211 142 L HN 0.306 nan 8.230 nan 0.000 0.422 143 D N 5.106 125.636 120.400 0.217 0.000 2.303 143 D HA 0.349 4.989 4.640 0.000 0.000 0.236 143 D C -0.878 175.589 176.300 0.277 0.000 1.068 143 D CA -0.177 53.977 54.000 0.257 0.000 0.830 143 D CB 2.515 43.508 40.800 0.321 0.000 1.109 143 D HN 0.244 nan 8.370 nan 0.000 0.496 144 V N 3.462 123.502 119.914 0.211 0.000 2.378 144 V HA 0.221 4.341 4.120 0.000 0.000 0.288 144 V C -0.928 175.244 176.094 0.130 0.000 1.016 144 V CA -0.723 61.681 62.300 0.172 0.000 0.840 144 V CB 0.820 32.688 31.823 0.075 0.000 0.994 144 V HN 0.398 nan 8.190 nan 0.000 0.431 145 Y N 3.236 123.553 120.300 0.027 0.000 2.356 145 Y HA 0.469 5.019 4.550 0.000 0.000 0.334 145 Y C 0.217 176.121 175.900 0.008 0.000 0.958 145 Y CA -0.815 57.300 58.100 0.025 0.000 1.196 145 Y CB 1.943 40.423 38.460 0.033 0.000 1.137 145 Y HN 0.406 nan 8.280 nan 0.000 0.485 146 V N 6.475 126.420 119.914 0.052 0.000 2.405 146 V HA 0.033 4.153 4.120 0.000 0.000 0.264 146 V C 0.921 177.059 176.094 0.073 0.000 1.048 146 V CA 0.311 62.626 62.300 0.025 0.000 0.966 146 V CB 0.332 32.136 31.823 -0.032 0.000 1.015 146 V HN 0.850 nan 8.190 nan 0.000 0.477 147 L N 2.372 123.635 121.223 0.067 0.000 2.298 147 L HA 0.341 4.681 4.340 0.000 0.000 0.209 147 L C 0.447 177.357 176.870 0.066 0.000 1.084 147 L CA 0.699 55.586 54.840 0.078 0.000 0.816 147 L CB 0.260 42.353 42.059 0.056 0.000 0.967 147 L HN 0.559 nan 8.230 nan 0.000 0.460 148 D N -1.111 119.316 120.400 0.045 0.000 2.686 148 D HA 0.163 4.803 4.640 0.000 0.000 0.249 148 D C -1.460 174.880 176.300 0.066 0.000 1.260 148 D CA -0.471 53.565 54.000 0.060 0.000 0.910 148 D CB 1.140 41.960 40.800 0.033 0.000 1.323 148 D HN -0.084 nan 8.370 nan 0.000 0.561 149 Y N 2.311 122.619 120.300 0.014 0.000 2.600 149 Y HA 0.438 4.988 4.550 0.000 0.000 0.351 149 Y C 1.274 177.182 175.900 0.013 0.000 1.042 149 Y CA -0.072 58.036 58.100 0.013 0.000 1.333 149 Y CB 0.958 39.424 38.460 0.010 0.000 1.172 149 Y HN 0.558 nan 8.280 nan 0.000 0.517 150 G N 3.001 111.855 108.800 0.089 0.000 3.575 150 G HA2 0.430 4.390 3.960 0.000 0.000 0.273 150 G HA3 0.430 4.390 3.960 0.000 0.000 0.273 150 G C 0.340 175.298 174.900 0.097 0.000 1.053 150 G CA 0.095 45.257 45.100 0.102 0.000 0.803 150 G HN 1.084 nan 8.290 nan 0.000 0.528 151 G N 0.443 109.318 108.800 0.125 0.000 2.705 151 G HA2 0.122 4.082 3.960 0.000 0.000 0.686 151 G HA3 0.122 4.082 3.960 0.000 0.000 0.686 151 G C 0.045 174.934 174.900 -0.018 0.000 1.285 151 G CA 0.058 45.225 45.100 0.111 0.000 0.800 151 G HN 1.312 nan 8.290 nan 0.000 0.611 152 N N -1.112 117.587 118.700 -0.001 0.000 2.714 152 N HA -0.175 4.565 4.740 0.000 0.000 0.253 152 N C 1.364 176.833 175.510 -0.069 0.000 1.024 152 N CA 1.665 54.704 53.050 -0.018 0.000 0.726 152 N CB -0.909 37.576 38.487 -0.003 0.000 0.908 152 N HN 1.394 nan 8.380 nan 0.000 0.542 153 V N 0.085 119.898 119.914 -0.167 0.000 2.427 153 V HA -0.187 3.933 4.120 0.000 0.000 0.248 153 V C 2.296 178.325 176.094 -0.107 0.000 1.051 153 V CA 1.619 63.774 62.300 -0.242 0.000 1.048 153 V CB -0.447 31.087 31.823 -0.481 0.000 0.666 153 V HN 0.565 nan 8.190 nan 0.000 0.456 154 L N 0.813 122.003 121.223 -0.055 0.000 1.990 154 L HA -0.230 4.110 4.340 0.000 0.000 0.213 154 L C 2.055 178.932 176.870 0.011 0.000 1.072 154 L CA 2.295 57.126 54.840 -0.015 0.000 0.755 154 L CB -1.015 41.044 42.059 -0.000 0.000 0.889 154 L HN 0.333 nan 8.230 nan 0.000 0.432 155 D N -0.231 120.194 120.400 0.043 0.000 2.144 155 D HA -0.134 4.506 4.640 0.000 0.000 0.199 155 D C 2.178 178.507 176.300 0.048 0.000 0.984 155 D CA 1.497 55.550 54.000 0.088 0.000 0.834 155 D CB -0.299 40.624 40.800 0.205 0.000 0.955 155 D HN 0.524 nan 8.370 nan 0.000 0.465 156 A N -0.002 122.830 122.820 0.020 0.000 1.968 156 A HA -0.126 4.194 4.320 0.000 0.000 0.217 156 A C 2.399 179.973 177.584 -0.017 0.000 1.169 156 A CA 0.871 52.901 52.037 -0.010 0.000 0.638 156 A CB -0.780 18.200 19.000 -0.034 0.000 0.812 156 A HN 0.335 nan 8.150 nan 0.000 0.446 157 C N -0.960 118.330 119.300 -0.016 0.000 2.446 157 C HA -0.070 4.390 4.460 0.000 0.000 0.277 157 C C 3.037 178.035 174.990 0.012 0.000 1.275 157 C CA 1.566 60.581 59.018 -0.005 0.000 1.727 157 C CB -1.387 26.346 27.740 -0.011 0.000 2.010 157 C HN 0.647 nan 8.230 nan 0.000 0.486 158 T N 1.702 116.267 114.554 0.017 0.000 2.674 158 T HA -0.124 4.227 4.350 0.000 0.000 0.265 158 T C 1.716 176.433 174.700 0.028 0.000 1.039 158 T CA 1.323 63.441 62.100 0.030 0.000 1.150 158 T CB -0.361 68.530 68.868 0.039 0.000 0.864 158 T HN 0.445 nan 8.240 nan 0.000 0.427 159 L N 0.890 122.117 121.223 0.007 0.000 2.012 159 L HA -0.131 4.209 4.340 0.000 0.000 0.210 159 L C 3.062 179.927 176.870 -0.008 0.000 1.073 159 L CA 1.388 56.219 54.840 -0.015 0.000 0.748 159 L CB -0.720 41.306 42.059 -0.056 0.000 0.891 159 L HN 0.248 nan 8.230 nan 0.000 0.431 160 A N -0.812 122.005 122.820 -0.006 0.000 1.933 160 A HA -0.188 4.132 4.320 0.000 0.000 0.218 160 A C 2.507 180.113 177.584 0.037 0.000 1.175 160 A CA 2.121 54.161 52.037 0.006 0.000 0.628 160 A CB -0.572 18.432 19.000 0.006 0.000 0.814 160 A HN 0.389 nan 8.150 nan 0.000 0.444 161 S N -0.500 115.226 115.700 0.045 0.000 2.355 161 S HA -0.107 4.363 4.470 0.000 0.000 0.222 161 S C 1.930 176.576 174.600 0.076 0.000 1.031 161 S CA 1.337 59.573 58.200 0.059 0.000 0.993 161 S CB -0.504 62.727 63.200 0.053 0.000 0.859 161 S HN 0.334 nan 8.310 nan 0.000 0.453 162 V N 2.245 122.213 119.914 0.091 0.000 2.287 162 V HA -0.235 3.885 4.120 0.000 0.000 0.248 162 V C 2.681 178.902 176.094 0.211 0.000 1.053 162 V CA 1.847 64.242 62.300 0.159 0.000 1.027 162 V CB -1.238 30.674 31.823 0.149 0.000 0.646 162 V HN 0.545 nan 8.190 nan 0.000 0.447 163 A N -0.174 122.718 122.820 0.120 0.000 1.933 163 A HA -0.119 4.201 4.320 0.000 0.000 0.218 163 A C 2.418 180.075 177.584 0.121 0.000 1.175 163 A CA 2.127 54.228 52.037 0.107 0.000 0.628 163 A CB -0.782 18.237 19.000 0.032 0.000 0.814 163 A HN 0.589 nan 8.150 nan 0.000 0.444 164 A N -0.237 122.636 122.820 0.090 0.000 1.902 164 A HA -0.050 4.270 4.320 0.000 0.000 0.217 164 A C 2.172 179.791 177.584 0.059 0.000 1.181 164 A CA 1.520 53.601 52.037 0.073 0.000 0.623 164 A CB -0.613 18.428 19.000 0.068 0.000 0.818 164 A HN 0.474 nan 8.150 nan 0.000 0.443 165 L N -2.401 118.855 121.223 0.055 0.000 2.046 165 L HA -0.207 4.133 4.340 0.000 0.000 0.208 165 L C 2.521 179.347 176.870 -0.073 0.000 1.077 165 L CA 1.489 56.311 54.840 -0.029 0.000 0.747 165 L CB -0.622 41.400 42.059 -0.062 0.000 0.896 165 L HN 0.461 nan 8.230 nan 0.000 0.432 166 Y N -0.523 119.765 120.300 -0.021 0.000 2.421 166 Y HA -0.198 4.352 4.550 0.000 0.000 0.292 166 Y C 2.478 178.360 175.900 -0.030 0.000 1.136 166 Y CA 1.381 59.466 58.100 -0.024 0.000 1.255 166 Y CB -0.224 38.232 38.460 -0.007 0.000 0.991 166 Y HN 0.283 nan 8.280 nan 0.000 0.552 167 N N -0.428 118.337 118.700 0.108 0.000 2.422 167 N HA -0.050 4.690 4.740 0.000 0.000 0.181 167 N C -0.268 175.236 175.510 -0.009 0.000 1.080 167 N CA 0.218 53.302 53.050 0.055 0.000 0.893 167 N CB 0.201 38.725 38.487 0.062 0.000 0.973 167 N HN 0.080 nan 8.380 nan 0.000 0.456 168 T N 1.888 116.414 114.554 -0.046 0.000 2.853 168 T HA 0.091 4.441 4.350 0.000 0.000 0.298 168 T C -0.010 174.582 174.700 -0.179 0.000 0.978 168 T CA 0.267 62.304 62.100 -0.105 0.000 1.152 168 T CB 0.983 69.776 68.868 -0.125 0.000 0.914 168 T HN 0.009 nan 8.240 nan 0.000 0.539 169 K N 2.454 122.711 120.400 -0.237 0.000 2.172 169 K HA 0.525 4.845 4.320 0.000 0.000 0.276 169 K C -0.556 175.682 176.600 -0.604 0.000 1.013 169 K CA -0.457 55.597 56.287 -0.389 0.000 0.913 169 K CB 1.195 33.440 32.500 -0.426 0.000 1.055 169 K HN 0.326 nan 8.250 nan 0.000 0.461 170 V N 4.170 123.740 119.914 -0.573 0.000 2.532 170 V HA 0.387 4.507 4.120 0.000 0.000 0.295 170 V C -0.620 175.148 176.094 -0.543 0.000 1.041 170 V CA -0.836 61.101 62.300 -0.605 0.000 0.926 170 V CB 0.656 32.193 31.823 -0.478 0.000 0.992 170 V HN 0.572 nan 8.190 nan 0.000 0.457 171 Y N 1.325 121.562 120.300 -0.106 0.000 2.519 171 Y HA 0.631 5.181 4.550 0.000 0.000 0.324 171 Y C 0.815 176.800 175.900 0.142 0.000 1.214 171 Y CA -0.758 57.365 58.100 0.039 0.000 1.260 171 Y CB 0.782 39.285 38.460 0.072 0.000 1.311 171 Y HN 0.622 nan 8.280 nan 0.000 0.505 172 K N 0.337 120.917 120.400 0.300 0.000 2.382 172 K HA 0.503 4.823 4.320 0.000 0.000 0.275 172 K C -0.877 175.855 176.600 0.219 0.000 1.009 172 K CA -0.412 56.000 56.287 0.209 0.000 0.970 172 K CB -0.081 32.504 32.500 0.141 0.000 0.934 172 K HN 0.514 nan 8.250 nan 0.000 0.479 173 V N 2.012 122.027 119.914 0.168 0.000 2.293 173 V HA 0.464 4.584 4.120 0.000 0.000 0.275 173 V C 0.608 176.732 176.094 0.049 0.000 1.021 173 V CA -0.610 61.755 62.300 0.109 0.000 0.815 173 V CB 0.544 32.411 31.823 0.074 0.000 1.025 173 V HN 0.987 nan 8.190 nan 0.000 0.448 174 E N 3.169 123.390 120.200 0.036 0.000 2.159 174 E HA 0.530 4.880 4.350 0.000 0.000 0.272 174 E C 0.230 176.827 176.600 -0.006 0.000 1.138 174 E CA 0.495 56.904 56.400 0.016 0.000 0.915 174 E CB 0.513 30.222 29.700 0.015 0.000 1.028 174 E HN 0.995 nan 8.360 nan 0.000 0.423 181 S N 0.105 115.782 115.700 -0.038 0.000 2.549 181 S HA 0.854 5.324 4.470 0.000 0.000 0.280 181 S C -0.668 173.935 174.600 0.005 0.000 1.109 181 S CA -0.264 57.925 58.200 -0.018 0.000 0.905 181 S CB 1.757 64.952 63.200 -0.008 0.000 1.081 181 S HN 1.494 nan 8.310 nan 0.000 0.477 182 V N 3.048 122.979 119.914 0.028 0.000 2.472 182 V HA 0.529 4.649 4.120 0.000 0.000 0.290 182 V C 0.119 176.242 176.094 0.049 0.000 1.037 182 V CA -1.041 61.312 62.300 0.087 0.000 0.908 182 V CB 1.585 33.496 31.823 0.147 0.000 0.985 182 V HN 0.896 nan 8.190 nan 0.000 0.454 183 N N 3.361 122.105 118.700 0.075 0.000 2.558 183 N HA 0.256 4.996 4.740 0.000 0.000 0.242 183 N C 0.298 175.792 175.510 -0.026 0.000 0.979 183 N CA -0.448 52.618 53.050 0.027 0.000 0.931 183 N CB 1.031 39.552 38.487 0.056 0.000 1.122 183 N HN 0.620 nan 8.380 nan 0.000 0.508 184 K N 1.776 122.057 120.400 -0.199 0.000 2.522 184 K HA 0.027 4.347 4.320 0.000 0.000 0.194 184 K C 0.086 176.488 176.600 -0.329 0.000 1.026 184 K CA 0.209 56.141 56.287 -0.592 0.000 1.119 184 K CB 0.073 32.213 32.500 -0.600 0.000 0.856 184 K HN 0.551 nan 8.250 nan 0.000 0.513 185 N N -0.831 117.836 118.700 -0.055 0.000 2.194 185 N HA 0.005 4.745 4.740 0.000 0.000 0.231 185 N C -0.482 175.093 175.510 0.109 0.000 1.247 185 N CA -0.082 52.994 53.050 0.044 0.000 0.884 185 N CB 0.349 38.841 38.487 0.008 0.000 1.146 185 N HN 0.035 nan 8.380 nan 0.000 0.516 186 E N 0.407 120.707 120.200 0.167 0.000 2.186 186 E HA 0.528 4.878 4.350 0.000 0.000 0.255 186 E C -1.067 175.664 176.600 0.218 0.000 0.881 186 E CA -0.875 55.617 56.400 0.154 0.000 0.752 186 E CB 1.135 30.899 29.700 0.107 0.000 1.176 186 E HN 0.151 nan 8.360 nan 0.000 0.421 187 V N 4.043 124.035 119.914 0.129 0.000 2.372 187 V HA 0.049 4.169 4.120 0.000 0.000 0.261 187 V C 1.505 177.579 176.094 -0.034 0.000 1.055 187 V CA -0.101 62.189 62.300 -0.017 0.000 0.930 187 V CB 0.823 32.594 31.823 -0.087 0.000 1.031 187 V HN 0.780 nan 8.190 nan 0.000 0.479 188 V N 4.672 124.560 119.914 -0.043 0.000 2.488 188 V HA 0.228 4.348 4.120 0.000 0.000 0.246 188 V C 1.322 177.383 176.094 -0.055 0.000 1.046 188 V CA 2.120 64.409 62.300 -0.018 0.000 1.053 188 V CB 0.023 31.864 31.823 0.031 0.000 0.679 188 V HN 1.032 nan 8.190 nan 0.000 0.458 189 G N -1.263 107.468 108.800 -0.115 0.000 2.435 189 G HA2 0.332 4.292 3.960 0.000 0.000 0.228 189 G HA3 0.332 4.292 3.960 0.000 0.000 0.228 189 G C -1.376 173.422 174.900 -0.170 0.000 1.198 189 G CA -0.584 44.448 45.100 -0.114 0.000 0.948 189 G HN 0.102 nan 8.290 nan 0.000 0.487 190 K N -0.872 119.435 120.400 -0.156 0.000 2.372 190 K HA 0.662 4.982 4.320 0.000 0.000 0.251 190 K C -1.240 175.234 176.600 -0.210 0.000 1.055 190 K CA -0.964 55.213 56.287 -0.184 0.000 0.879 190 K CB 1.866 34.286 32.500 -0.134 0.000 1.384 190 K HN 0.204 nan 8.250 nan 0.000 0.465 191 L N 2.932 124.012 121.223 -0.238 0.000 2.439 191 L HA 0.155 4.495 4.340 0.000 0.000 0.269 191 L C -1.952 174.783 176.870 -0.225 0.000 1.179 191 L CA -1.629 53.063 54.840 -0.248 0.000 0.828 191 L CB -0.221 41.679 42.059 -0.265 0.000 1.106 191 L HN 0.407 nan 8.230 nan 0.000 0.467 192 P HA 0.123 nan 4.420 nan 0.000 0.256 192 P C -0.890 176.289 177.300 -0.202 0.000 1.688 192 P CA 0.046 63.053 63.100 -0.156 0.000 1.162 192 P CB -0.199 31.438 31.700 -0.106 0.000 1.870 193 L N 2.947 124.011 121.223 -0.266 0.000 2.295 193 L HA 0.331 4.671 4.340 0.000 0.000 0.285 193 L C 1.593 178.313 176.870 -0.250 0.000 1.035 193 L CA -0.621 54.018 54.840 -0.335 0.000 0.806 193 L CB 1.066 42.733 42.059 -0.653 0.000 1.214 193 L HN 0.054 nan 8.230 nan 0.000 0.426 194 N N 1.721 120.214 118.700 -0.346 0.000 2.251 194 N HA 0.013 4.753 4.740 0.000 0.000 0.181 194 N C -0.756 174.588 175.510 -0.276 0.000 1.019 194 N CA 1.016 53.802 53.050 -0.440 0.000 0.862 194 N CB 0.339 38.317 38.487 -0.849 0.000 0.992 194 N HN 0.546 nan 8.380 nan 0.000 0.429 195 Y N -2.314 118.065 120.300 0.132 0.000 2.702 195 Y HA 0.519 5.069 4.550 0.000 0.000 0.336 195 Y C -2.952 173.103 175.900 0.258 0.000 1.203 195 Y CA -2.579 55.635 58.100 0.189 0.000 1.072 195 Y CB 0.071 38.592 38.460 0.102 0.000 1.327 195 Y HN -0.190 nan 8.280 nan 0.000 0.456 196 P HA 0.384 nan 4.420 nan 0.000 0.274 196 P C -0.912 176.554 177.300 0.276 0.000 1.246 196 P CA -0.232 63.060 63.100 0.319 0.000 0.795 196 P CB 2.131 33.863 31.700 0.054 0.000 1.006 197 V N 0.646 120.681 119.914 0.202 0.000 2.876 197 V HA 0.414 4.534 4.120 0.000 0.000 0.312 197 V C 0.034 176.190 176.094 0.105 0.000 1.085 197 V CA -0.748 61.645 62.300 0.156 0.000 0.945 197 V CB 2.411 34.335 31.823 0.169 0.000 1.017 197 V HN 0.499 nan 8.190 nan 0.000 0.428 198 V N 0.933 120.910 119.914 0.105 0.000 2.769 198 V HA 0.805 4.925 4.120 0.000 0.000 0.312 198 V C -0.318 175.856 176.094 0.132 0.000 1.061 198 V CA -0.426 61.927 62.300 0.089 0.000 0.931 198 V CB 1.936 33.790 31.823 0.052 0.000 1.010 198 V HN 0.785 nan 8.190 nan 0.000 0.433 199 T N 4.929 119.551 114.554 0.114 0.000 2.794 199 T HA 0.763 5.113 4.350 0.000 0.000 0.280 199 T C -0.602 174.225 174.700 0.213 0.000 0.987 199 T CA -0.003 62.181 62.100 0.139 0.000 0.993 199 T CB 1.211 70.128 68.868 0.082 0.000 0.939 199 T HN 0.577 nan 8.240 nan 0.000 0.449 200 I N 2.470 123.218 120.570 0.296 0.000 2.389 200 I HA 0.329 4.499 4.170 0.000 0.000 0.288 200 I C 0.130 176.429 176.117 0.304 0.000 0.999 200 I CA -0.102 61.423 61.300 0.375 0.000 1.129 200 I CB 1.920 40.178 38.000 0.429 0.000 1.288 200 I HN 0.517 nan 8.210 nan 0.000 0.444 201 S N 4.947 120.773 115.700 0.210 0.000 2.462 201 S HA 0.674 5.144 4.470 0.000 0.000 0.294 201 S C -0.435 174.219 174.600 0.089 0.000 1.144 201 S CA -0.620 57.651 58.200 0.118 0.000 1.088 201 S CB 1.396 64.631 63.200 0.058 0.000 1.009 201 S HN 0.286 nan 8.310 nan 0.000 0.484 202 V N 2.719 122.707 119.914 0.122 0.000 2.444 202 V HA 0.696 4.816 4.120 0.000 0.000 0.294 202 V C 0.090 176.227 176.094 0.072 0.000 1.022 202 V CA -0.772 61.587 62.300 0.099 0.000 0.850 202 V CB 1.312 33.242 31.823 0.178 0.000 0.992 202 V HN 0.967 nan 8.190 nan 0.000 0.426 203 A N 4.122 126.967 122.820 0.041 0.000 2.306 203 A HA 0.803 5.123 4.320 0.000 0.000 0.314 203 A C -0.262 177.364 177.584 0.069 0.000 1.164 203 A CA -0.667 51.401 52.037 0.053 0.000 0.822 203 A CB 1.078 20.110 19.000 0.054 0.000 1.130 203 A HN 0.754 nan 8.150 nan 0.000 0.496 204 K N 1.967 122.414 120.400 0.078 0.000 2.264 204 K HA 0.516 4.836 4.320 0.000 0.000 0.277 204 K C -1.496 175.177 176.600 0.122 0.000 1.067 204 K CA 0.002 56.342 56.287 0.089 0.000 0.900 204 K CB 0.675 33.214 32.500 0.064 0.000 1.124 204 K HN 0.332 nan 8.250 nan 0.000 0.469 205 V N 5.287 125.317 119.914 0.192 0.000 2.407 205 V HA 0.256 4.376 4.120 0.000 0.000 0.291 205 V C 0.296 176.565 176.094 0.291 0.000 1.018 205 V CA -0.588 61.864 62.300 0.254 0.000 0.842 205 V CB 0.857 32.927 31.823 0.412 0.000 0.996 205 V HN 1.094 nan 8.190 nan 0.000 0.426 206 D N 3.450 123.956 120.400 0.178 0.000 3.996 206 D HA -0.286 4.354 4.640 0.000 0.000 0.140 206 D C 1.363 177.683 176.300 0.034 0.000 0.829 206 D CA 2.333 56.410 54.000 0.129 0.000 1.111 206 D CB -0.229 40.709 40.800 0.230 0.000 0.516 206 D HN 0.793 nan 8.370 nan 0.000 0.517 207 K N -0.170 120.154 120.400 -0.126 0.000 2.399 207 K HA 0.215 4.535 4.320 0.000 0.000 0.204 207 K C -0.297 176.055 176.600 -0.412 0.000 1.023 207 K CA -0.191 55.914 56.287 -0.303 0.000 1.127 207 K CB 0.247 32.509 32.500 -0.396 0.000 0.856 207 K HN 0.373 nan 8.250 nan 0.000 0.514 208 Y N 0.991 121.342 120.300 0.086 0.000 2.487 208 Y HA 0.458 5.008 4.550 0.000 0.000 0.337 208 Y C -0.116 175.787 175.900 0.005 0.000 1.076 208 Y CA -1.279 56.849 58.100 0.047 0.000 1.115 208 Y CB 1.581 40.094 38.460 0.089 0.000 1.235 208 Y HN -0.153 nan 8.280 nan 0.000 0.468 209 L N 2.848 124.136 121.223 0.110 0.000 2.322 209 L HA 0.695 5.035 4.340 0.000 0.000 0.281 209 L C -1.063 175.773 176.870 -0.057 0.000 1.014 209 L CA -0.957 53.904 54.840 0.035 0.000 0.815 209 L CB 1.613 43.691 42.059 0.031 0.000 1.247 209 L HN 0.342 nan 8.230 nan 0.000 0.421 210 V N 3.773 123.641 119.914 -0.077 0.000 2.531 210 V HA 0.368 4.488 4.120 0.000 0.000 0.301 210 V C -0.092 175.934 176.094 -0.114 0.000 1.034 210 V CA -0.637 61.561 62.300 -0.169 0.000 0.865 210 V CB 2.675 34.343 31.823 -0.259 0.000 0.995 210 V HN 0.400 nan 8.190 nan 0.000 0.424 211 V N 4.065 123.888 119.914 -0.152 0.000 2.583 211 V HA 0.307 4.427 4.120 0.000 0.000 0.287 211 V C 0.410 176.308 176.094 -0.327 0.000 1.051 211 V CA 0.045 62.226 62.300 -0.198 0.000 1.010 211 V CB 1.149 32.853 31.823 -0.198 0.000 0.988 211 V HN 1.140 nan 8.190 nan 0.000 0.478 212 D N 3.721 123.886 120.400 -0.390 0.000 3.133 212 D HA -0.117 4.523 4.640 0.000 0.000 0.239 212 D C -2.327 173.856 176.300 -0.196 0.000 1.136 212 D CA -0.044 53.698 54.000 -0.429 0.000 0.898 212 D CB -0.066 40.155 40.800 -0.965 0.000 0.959 212 D HN 0.404 nan 8.370 nan 0.000 0.415 213 P HA 0.150 nan 4.420 nan 0.000 0.275 213 P C 0.053 177.358 177.300 0.008 0.000 1.227 213 P CA -0.182 62.907 63.100 -0.017 0.000 0.781 213 P CB 0.779 32.493 31.700 0.024 0.000 0.906 214 D N 2.383 122.802 120.400 0.032 0.000 2.440 214 D HA 0.005 4.645 4.640 0.000 0.000 0.269 214 D C 1.289 177.632 176.300 0.072 0.000 1.249 214 D CA -0.482 53.546 54.000 0.047 0.000 1.055 214 D CB -0.266 40.561 40.800 0.044 0.000 1.104 214 D HN 0.060 nan 8.370 nan 0.000 0.561 215 L N -0.053 121.218 121.223 0.081 0.000 1.994 215 L HA -0.120 4.220 4.340 0.000 0.000 0.208 215 L C 1.547 178.455 176.870 0.064 0.000 1.071 215 L CA 1.993 56.891 54.840 0.095 0.000 0.745 215 L CB -1.065 41.050 42.059 0.093 0.000 0.892 215 L HN 0.364 nan 8.230 nan 0.000 0.431 216 D N -0.534 119.895 120.400 0.048 0.000 2.117 216 D HA -0.189 4.451 4.640 0.000 0.000 0.197 216 D C 2.157 178.480 176.300 0.040 0.000 0.987 216 D CA 1.313 55.332 54.000 0.030 0.000 0.829 216 D CB 0.011 40.821 40.800 0.016 0.000 0.961 216 D HN 0.461 nan 8.370 nan 0.000 0.460 217 E N 0.402 120.643 120.200 0.069 0.000 2.110 217 E HA -0.137 4.213 4.350 0.000 0.000 0.193 217 E C 1.954 178.606 176.600 0.088 0.000 0.988 217 E CA 0.713 57.176 56.400 0.104 0.000 0.804 217 E CB 0.028 29.820 29.700 0.153 0.000 0.745 217 E HN 0.379 nan 8.360 nan 0.000 0.458 218 E N 0.125 120.371 120.200 0.076 0.000 2.150 218 E HA -0.125 4.225 4.350 0.000 0.000 0.193 218 E C 2.079 178.711 176.600 0.053 0.000 0.985 218 E CA 1.215 57.658 56.400 0.071 0.000 0.814 218 E CB 0.072 29.827 29.700 0.092 0.000 0.752 218 E HN 0.213 nan 8.360 nan 0.000 0.466 219 S N 0.717 116.441 115.700 0.039 0.000 2.489 219 S HA -0.061 4.409 4.470 0.000 0.000 0.228 219 S C 1.958 176.568 174.600 0.017 0.000 0.995 219 S CA 0.542 58.754 58.200 0.019 0.000 0.934 219 S CB -0.436 62.767 63.200 0.005 0.000 0.771 219 S HN 0.406 nan 8.310 nan 0.000 0.522 220 I N -0.956 119.629 120.570 0.026 0.000 4.057 220 I HA 0.376 4.546 4.170 0.000 0.000 0.334 220 I C 0.783 176.927 176.117 0.045 0.000 1.308 220 I CA -0.789 60.524 61.300 0.022 0.000 1.125 220 I CB -0.169 37.830 38.000 -0.001 0.000 1.034 220 I HN 0.208 nan 8.210 nan 0.000 0.401 221 M N 0.595 120.232 119.600 0.062 0.000 2.245 221 M HA 0.239 4.719 4.480 0.000 0.000 0.330 221 M C 0.058 176.391 176.300 0.054 0.000 1.098 221 M CA 0.376 55.722 55.300 0.076 0.000 1.172 221 M CB 0.615 33.262 32.600 0.078 0.000 1.467 221 M HN -0.095 nan 8.290 nan 0.000 0.454 222 D N 1.766 122.200 120.400 0.057 0.000 2.091 222 D HA 0.235 4.875 4.640 0.000 0.000 0.199 222 D C 0.421 176.740 176.300 0.032 0.000 0.980 222 D CA 1.675 55.699 54.000 0.039 0.000 0.831 222 D CB 0.121 40.944 40.800 0.038 0.000 0.987 222 D HN 0.752 nan 8.370 nan 0.000 0.460 223 A N -0.680 122.162 122.820 0.036 0.000 2.601 223 A HA 0.563 4.883 4.320 0.000 0.000 0.291 223 A C -1.364 176.238 177.584 0.031 0.000 1.075 223 A CA -0.809 51.244 52.037 0.026 0.000 0.671 223 A CB 1.538 20.548 19.000 0.016 0.000 1.277 223 A HN 0.056 nan 8.150 nan 0.000 0.417 224 K N 0.138 120.549 120.400 0.017 0.000 2.443 224 K HA 0.879 5.199 4.320 0.000 0.000 0.251 224 K C -1.512 175.075 176.600 -0.023 0.000 0.972 224 K CA -0.638 55.658 56.287 0.015 0.000 0.833 224 K CB 2.281 34.795 32.500 0.022 0.000 1.317 224 K HN 0.886 nan 8.250 nan 0.000 0.441 225 I N 1.187 121.735 120.570 -0.035 0.000 2.533 225 I HA 0.318 4.488 4.170 0.000 0.000 0.290 225 I C -1.564 174.419 176.117 -0.223 0.000 1.056 225 I CA -0.452 60.746 61.300 -0.171 0.000 1.057 225 I CB 2.384 40.270 38.000 -0.190 0.000 1.240 225 I HN 0.808 nan 8.210 nan 0.000 0.423 226 S N 6.872 122.370 115.700 -0.338 0.000 2.449 226 S HA 0.626 5.096 4.470 0.000 0.000 0.310 226 S C -0.934 173.423 174.600 -0.404 0.000 1.096 226 S CA -0.378 57.694 58.200 -0.212 0.000 1.095 226 S CB 0.929 64.075 63.200 -0.090 0.000 1.007 226 S HN 0.377 nan 8.310 nan 0.000 0.474 227 F N 1.206 121.140 119.950 -0.026 0.000 2.469 227 F HA 0.522 5.049 4.527 0.000 0.000 0.332 227 F C 0.740 176.391 175.800 -0.248 0.000 1.103 227 F CA -0.613 57.278 58.000 -0.181 0.000 0.979 227 F CB 1.728 40.600 39.000 -0.213 0.000 1.137 227 F HN 0.356 nan 8.300 nan 0.000 0.463 228 S N 2.244 117.828 115.700 -0.193 0.000 2.451 228 S HA 0.638 5.108 4.470 0.000 0.000 0.301 228 S C -1.352 173.059 174.600 -0.316 0.000 1.116 228 S CA -0.612 57.506 58.200 -0.137 0.000 1.093 228 S CB 0.672 63.841 63.200 -0.051 0.000 1.017 228 S HN 0.428 nan 8.310 nan 0.000 0.482 229 Y N 0.684 121.022 120.300 0.064 0.000 2.536 229 Y HA 0.500 5.050 4.550 0.000 0.000 0.347 229 Y C 0.987 176.871 175.900 -0.026 0.000 1.000 229 Y CA -0.969 57.141 58.100 0.017 0.000 1.051 229 Y CB 1.627 40.089 38.460 0.003 0.000 1.259 229 Y HN 0.635 nan 8.280 nan 0.000 0.468 230 T N -1.744 112.853 114.554 0.072 0.000 2.927 230 T HA 0.296 4.646 4.350 0.000 0.000 0.281 230 T C -2.257 172.364 174.700 -0.133 0.000 0.998 230 T CA -2.277 59.729 62.100 -0.156 0.000 1.019 230 T CB 1.656 70.263 68.868 -0.435 0.000 1.061 230 T HN 0.288 nan 8.240 nan 0.000 0.518 231 P HA -0.084 nan 4.420 nan 0.000 0.218 231 P C 0.984 178.216 177.300 -0.112 0.000 1.148 231 P CA 0.955 63.983 63.100 -0.120 0.000 0.822 231 P CB -0.070 31.575 31.700 -0.092 0.000 0.784 232 D N -1.045 119.265 120.400 -0.150 0.000 2.363 232 D HA -0.028 4.612 4.640 0.000 0.000 0.226 232 D C 0.419 176.683 176.300 -0.061 0.000 1.020 232 D CA 0.078 54.021 54.000 -0.095 0.000 0.892 232 D CB -0.400 40.345 40.800 -0.092 0.000 0.900 232 D HN -0.048 nan 8.370 nan 0.000 0.531 233 L N -0.435 120.762 121.223 -0.043 0.000 3.730 233 L HA -0.205 4.135 4.340 0.000 0.000 0.410 233 L C 0.096 177.040 176.870 0.124 0.000 1.234 233 L CA 0.347 55.197 54.840 0.017 0.000 0.911 233 L CB -2.329 39.676 42.059 -0.090 0.000 1.942 233 L HN 0.197 nan 8.230 nan 0.000 0.860 234 K N 0.122 120.580 120.400 0.096 0.000 2.205 234 K HA 0.567 4.887 4.320 0.000 0.000 0.279 234 K C 0.439 177.108 176.600 0.115 0.000 1.027 234 K CA -0.734 55.605 56.287 0.085 0.000 0.932 234 K CB 0.703 33.213 32.500 0.017 0.000 1.032 234 K HN 0.221 nan 8.250 nan 0.000 0.466 235 I N 3.954 124.561 120.570 0.061 0.000 2.496 235 I HA -0.025 4.145 4.170 0.000 0.000 0.285 235 I C 0.676 176.758 176.117 -0.057 0.000 1.080 235 I CA -0.091 61.155 61.300 -0.090 0.000 1.404 235 I CB 1.236 39.206 38.000 -0.049 0.000 1.403 235 I HN 0.447 nan 8.210 nan 0.000 0.539 236 V N 4.599 124.456 119.914 -0.094 0.000 3.411 236 V HA 0.430 4.550 4.120 0.000 0.000 0.287 236 V C 0.395 176.467 176.094 -0.037 0.000 1.543 236 V CA 0.345 62.626 62.300 -0.033 0.000 1.028 236 V CB 0.909 32.734 31.823 0.004 0.000 0.840 236 V HN 0.943 nan 8.190 nan 0.000 0.435 237 G N 0.280 109.036 108.800 -0.073 0.000 2.596 237 G HA2 0.604 4.564 3.960 0.000 0.000 0.296 237 G HA3 0.604 4.564 3.960 0.000 0.000 0.296 237 G C -1.733 173.097 174.900 -0.118 0.000 1.513 237 G CA -0.413 44.644 45.100 -0.072 0.000 0.851 237 G HN 0.016 nan 8.290 nan 0.000 0.548 238 I N 0.287 120.775 120.570 -0.136 0.000 2.619 238 I HA 0.565 4.735 4.170 0.000 0.000 0.292 238 I C -0.755 175.234 176.117 -0.213 0.000 1.100 238 I CA -0.839 60.307 61.300 -0.256 0.000 1.043 238 I CB 2.721 40.569 38.000 -0.253 0.000 1.239 238 I HN 0.470 nan 8.210 nan 0.000 0.420 239 Q N 5.590 125.233 119.800 -0.261 0.000 2.295 239 Q HA 0.312 4.652 4.340 0.000 0.000 0.259 239 Q C -1.207 174.684 176.000 -0.181 0.000 0.966 239 Q CA -0.663 55.038 55.803 -0.170 0.000 0.763 239 Q CB 1.805 30.476 28.738 -0.113 0.000 1.283 239 Q HN 0.518 nan 8.270 nan 0.000 0.445 240 K N 1.926 122.241 120.400 -0.142 0.000 2.237 240 K HA 0.570 4.890 4.320 0.000 0.000 0.270 240 K C -0.921 175.640 176.600 -0.064 0.000 1.015 240 K CA -0.029 56.194 56.287 -0.105 0.000 0.949 240 K CB 0.984 33.439 32.500 -0.075 0.000 0.976 240 K HN 0.591 nan 8.250 nan 0.000 0.472 241 S N 0.647 116.321 115.700 -0.044 0.000 2.546 241 S HA 0.773 5.243 4.470 0.000 0.000 0.274 241 S C -1.297 173.300 174.600 -0.005 0.000 1.121 241 S CA 0.230 58.417 58.200 -0.020 0.000 0.887 241 S CB 1.635 64.827 63.200 -0.014 0.000 1.094 241 S HN 1.077 nan 8.310 nan 0.000 0.474 242 G N 2.621 111.423 108.800 0.002 0.000 2.570 242 G HA2 -0.057 3.903 3.960 0.000 0.000 0.686 242 G HA3 -0.057 3.903 3.960 0.000 0.000 0.686 242 G C -0.154 174.749 174.900 0.005 0.000 1.257 242 G CA -0.518 44.587 45.100 0.009 0.000 0.846 242 G HN 0.608 nan 8.290 nan 0.000 0.627 243 K N 0.060 120.464 120.400 0.007 0.000 2.432 243 K HA 0.127 4.447 4.320 0.000 0.000 0.196 243 K C 1.515 178.118 176.600 0.005 0.000 1.038 243 K CA 0.939 57.228 56.287 0.004 0.000 0.986 243 K CB 0.334 32.836 32.500 0.004 0.000 0.782 243 K HN 0.811 nan 8.250 nan 0.000 0.485 244 G N 0.905 109.710 108.800 0.009 0.000 2.705 244 G HA2 0.338 4.298 3.960 0.000 0.000 0.299 244 G HA3 0.338 4.298 3.960 0.000 0.000 0.299 244 G C -0.400 174.505 174.900 0.009 0.000 1.315 244 G CA -0.487 44.619 45.100 0.010 0.000 1.045 244 G HN 0.166 nan 8.290 nan 0.000 0.517 245 S N -1.691 114.015 115.700 0.010 0.000 2.786 245 S HA 0.842 5.312 4.470 0.000 0.000 0.307 245 S C -0.356 174.252 174.600 0.013 0.000 1.121 245 S CA -0.690 57.515 58.200 0.008 0.000 0.975 245 S CB 1.819 65.022 63.200 0.006 0.000 1.220 245 S HN 0.649 nan 8.310 nan 0.000 0.550 246 M N 1.752 121.360 119.600 0.014 0.000 2.414 246 M HA 0.353 4.833 4.480 0.000 0.000 0.287 246 M C -0.609 175.702 176.300 0.018 0.000 1.181 246 M CA -0.375 54.937 55.300 0.020 0.000 0.933 246 M CB 2.389 35.005 32.600 0.026 0.000 1.732 246 M HN 1.082 nan 8.290 nan 0.000 0.486 247 S N 2.686 118.397 115.700 0.018 0.000 2.624 247 S HA 0.392 4.862 4.470 0.000 0.000 0.263 247 S C 0.987 175.601 174.600 0.023 0.000 1.287 247 S CA -0.673 57.536 58.200 0.015 0.000 0.990 247 S CB 0.679 63.884 63.200 0.008 0.000 0.950 247 S HN 0.786 nan 8.310 nan 0.000 0.561 248 L N 0.704 121.939 121.223 0.020 0.000 1.989 248 L HA -0.186 4.154 4.340 0.000 0.000 0.211 248 L C 3.056 179.944 176.870 0.030 0.000 1.071 248 L CA 1.757 56.612 54.840 0.025 0.000 0.749 248 L CB -0.723 41.347 42.059 0.018 0.000 0.890 248 L HN 0.766 nan 8.230 nan 0.000 0.431 249 Q N -0.517 119.295 119.800 0.020 0.000 2.224 249 Q HA -0.178 4.162 4.340 0.000 0.000 0.203 249 Q C 1.786 177.800 176.000 0.023 0.000 0.970 249 Q CA 1.044 56.857 55.803 0.017 0.000 0.865 249 Q CB -0.012 28.730 28.738 0.006 0.000 0.922 249 Q HN 0.468 nan 8.270 nan 0.000 0.445 250 D N 0.718 121.134 120.400 0.027 0.000 2.104 250 D HA -0.155 4.485 4.640 0.000 0.000 0.194 250 D C 1.767 178.109 176.300 0.070 0.000 0.994 250 D CA 1.086 55.109 54.000 0.038 0.000 0.830 250 D CB -0.102 40.720 40.800 0.037 0.000 0.959 250 D HN 0.257 nan 8.370 nan 0.000 0.452 251 I N 0.879 121.501 120.570 0.086 0.000 2.252 251 I HA -0.223 3.947 4.170 0.000 0.000 0.245 251 I C 2.206 178.402 176.117 0.132 0.000 1.102 251 I CA 0.886 62.276 61.300 0.150 0.000 1.385 251 I CB -0.117 37.964 38.000 0.134 0.000 1.064 251 I HN -0.078 nan 8.210 nan 0.000 0.414 252 D N 0.867 121.308 120.400 0.069 0.000 2.103 252 D HA -0.247 4.393 4.640 0.000 0.000 0.190 252 D C 2.175 178.473 176.300 -0.002 0.000 0.997 252 D CA 1.790 55.808 54.000 0.030 0.000 0.833 252 D CB -0.076 40.735 40.800 0.019 0.000 0.961 252 D HN 0.370 nan 8.370 nan 0.000 0.447 253 Q N -0.243 119.561 119.800 0.006 0.000 2.124 253 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 253 Q C 2.243 178.229 176.000 -0.022 0.000 0.977 253 Q CA 1.355 57.151 55.803 -0.011 0.000 0.850 253 Q CB -0.138 28.601 28.738 0.000 0.000 0.901 253 Q HN 0.314 nan 8.270 nan 0.000 0.429 254 A N 1.418 124.251 122.820 0.021 0.000 1.908 254 A HA -0.272 4.048 4.320 0.000 0.000 0.218 254 A C 1.961 179.448 177.584 -0.162 0.000 1.181 254 A CA 1.910 53.981 52.037 0.056 0.000 0.627 254 A CB -0.508 18.640 19.000 0.246 0.000 0.818 254 A HN 0.446 nan 8.150 nan 0.000 0.445 255 E N 0.436 120.402 120.200 -0.389 0.000 2.072 255 E HA -0.163 4.187 4.350 0.000 0.000 0.190 255 E C 1.728 178.103 176.600 -0.376 0.000 0.982 255 E CA 1.549 57.422 56.400 -0.878 0.000 0.803 255 E CB -0.542 28.684 29.700 -0.789 0.000 0.755 255 E HN 0.506 nan 8.360 nan 0.000 0.453 256 N N 0.037 118.616 118.700 -0.202 0.000 2.036 256 N HA -0.156 4.584 4.740 0.000 0.000 0.195 256 N C 1.709 177.143 175.510 -0.128 0.000 1.037 256 N CA 2.502 55.472 53.050 -0.132 0.000 0.855 256 N CB -0.622 37.816 38.487 -0.082 0.000 1.033 256 N HN 0.365 nan 8.380 nan 0.000 0.423 257 T N 1.316 115.809 114.554 -0.101 0.000 2.708 257 T HA -0.087 4.263 4.350 0.000 0.000 0.266 257 T C 2.018 176.679 174.700 -0.064 0.000 1.037 257 T CA 1.516 63.576 62.100 -0.066 0.000 1.146 257 T CB -0.485 68.364 68.868 -0.032 0.000 0.865 257 T HN 0.371 nan 8.240 nan 0.000 0.435 258 A N 1.664 124.439 122.820 -0.075 0.000 1.917 258 A HA -0.183 4.137 4.320 0.000 0.000 0.219 258 A C 2.316 179.836 177.584 -0.106 0.000 1.182 258 A CA 2.124 54.175 52.037 0.024 0.000 0.633 258 A CB -0.651 18.388 19.000 0.064 0.000 0.819 258 A HN 0.453 nan 8.150 nan 0.000 0.448 259 R N 0.196 120.518 120.500 -0.297 0.000 2.075 259 R HA -0.117 4.223 4.340 0.000 0.000 0.232 259 R C 2.394 178.464 176.300 -0.383 0.000 1.126 259 R CA 1.966 57.688 56.100 -0.630 0.000 0.963 259 R CB -0.303 29.715 30.300 -0.469 0.000 0.858 259 R HN 0.636 nan 8.270 nan 0.000 0.435 260 S N -1.236 114.337 115.700 -0.212 0.000 2.481 260 S HA -0.041 4.429 4.470 0.000 0.000 0.231 260 S C 1.622 176.163 174.600 -0.097 0.000 0.996 260 S CA 1.194 59.309 58.200 -0.140 0.000 0.942 260 S CB 0.024 63.167 63.200 -0.095 0.000 0.768 260 S HN 0.317 nan 8.310 nan 0.000 0.520 261 T N 2.549 117.062 114.554 -0.069 0.000 2.851 261 T HA 0.209 4.559 4.350 0.000 0.000 0.262 261 T C 2.262 176.948 174.700 -0.024 0.000 1.043 261 T CA 1.052 63.162 62.100 0.016 0.000 1.140 261 T CB -0.732 68.215 68.868 0.132 0.000 0.872 261 T HN 0.593 nan 8.240 nan 0.000 0.446 262 A N 1.457 124.215 122.820 -0.104 0.000 1.948 262 A HA -0.113 4.207 4.320 0.000 0.000 0.220 262 A C 2.552 180.061 177.584 -0.125 0.000 1.177 262 A CA 1.654 53.615 52.037 -0.127 0.000 0.636 262 A CB -1.188 17.611 19.000 -0.334 0.000 0.815 262 A HN 0.368 nan 8.150 nan 0.000 0.449 263 V N 0.046 119.873 119.914 -0.144 0.000 2.255 263 V HA -0.330 3.790 4.120 0.000 0.000 0.247 263 V C 2.421 178.468 176.094 -0.079 0.000 1.051 263 V CA 2.507 64.742 62.300 -0.109 0.000 1.018 263 V CB -0.864 30.896 31.823 -0.105 0.000 0.641 263 V HN 0.583 nan 8.190 nan 0.000 0.445 264 K N -0.142 120.217 120.400 -0.067 0.000 2.032 264 K HA -0.187 4.133 4.320 0.000 0.000 0.209 264 K C 2.115 178.671 176.600 -0.074 0.000 1.048 264 K CA 1.565 57.820 56.287 -0.054 0.000 0.927 264 K CB -0.465 32.019 32.500 -0.027 0.000 0.712 264 K HN 0.258 nan 8.250 nan 0.000 0.441 265 L N 1.203 122.360 121.223 -0.110 0.000 2.093 265 L HA -0.099 4.241 4.340 0.000 0.000 0.208 265 L C 1.880 178.683 176.870 -0.112 0.000 1.085 265 L CA 1.421 56.156 54.840 -0.175 0.000 0.755 265 L CB -0.216 41.661 42.059 -0.303 0.000 0.904 265 L HN 0.138 nan 8.230 nan 0.000 0.435 266 L N -0.907 120.266 121.223 -0.083 0.000 2.093 266 L HA -0.194 4.146 4.340 0.000 0.000 0.208 266 L C 2.492 179.328 176.870 -0.057 0.000 1.085 266 L CA 1.262 56.066 54.840 -0.060 0.000 0.755 266 L CB -0.466 41.563 42.059 -0.050 0.000 0.904 266 L HN 0.329 nan 8.230 nan 0.000 0.435 267 E N -0.289 119.877 120.200 -0.057 0.000 2.051 267 E HA -0.283 4.067 4.350 0.000 0.000 0.192 267 E C 2.053 178.624 176.600 -0.048 0.000 0.991 267 E CA 1.319 57.688 56.400 -0.052 0.000 0.799 267 E CB -0.040 29.630 29.700 -0.050 0.000 0.748 267 E HN 0.466 nan 8.360 nan 0.000 0.449 268 E N 0.558 120.735 120.200 -0.038 0.000 2.072 268 E HA -0.186 4.164 4.350 0.000 0.000 0.191 268 E C 2.176 178.822 176.600 0.077 0.000 0.985 268 E CA 0.397 56.794 56.400 -0.005 0.000 0.801 268 E CB 0.041 29.747 29.700 0.010 0.000 0.750 268 E HN 0.058 nan 8.360 nan 0.000 0.452 269 L N 1.664 122.907 121.223 0.034 0.000 2.012 269 L HA -0.222 4.118 4.340 0.000 0.000 0.210 269 L C 1.926 178.794 176.870 -0.002 0.000 1.073 269 L CA 1.935 56.793 54.840 0.030 0.000 0.748 269 L CB -0.282 41.750 42.059 -0.045 0.000 0.891 269 L HN -0.042 nan 8.230 nan 0.000 0.431 270 K N -0.602 119.765 120.400 -0.054 0.000 2.057 270 K HA -0.191 4.129 4.320 0.000 0.000 0.207 270 K C 2.157 178.711 176.600 -0.077 0.000 1.049 270 K CA 1.679 57.911 56.287 -0.092 0.000 0.931 270 K CB -0.178 32.271 32.500 -0.084 0.000 0.714 270 K HN 0.285 nan 8.250 nan 0.000 0.440 271 K N -0.033 120.318 120.400 -0.082 0.000 2.074 271 K HA -0.213 4.107 4.320 0.000 0.000 0.209 271 K C 2.020 178.530 176.600 -0.149 0.000 1.048 271 K CA 1.834 58.042 56.287 -0.132 0.000 0.926 271 K CB -0.216 32.169 32.500 -0.192 0.000 0.713 271 K HN 0.297 nan 8.250 nan 0.000 0.444 272 H N 0.007 119.040 119.070 -0.062 0.000 2.389 272 H HA -0.019 4.537 4.556 0.000 0.000 0.299 272 H C 1.694 176.988 175.328 -0.055 0.000 1.081 272 H CA 1.246 57.264 56.048 -0.051 0.000 1.345 272 H CB 0.095 29.826 29.762 -0.052 0.000 1.393 272 H HN 0.056 nan 8.280 nan 0.000 0.520 273 L N -0.768 120.471 121.223 0.027 0.000 2.554 273 L HA 0.138 4.478 4.340 0.000 0.000 0.226 273 L C 1.065 177.910 176.870 -0.042 0.000 1.137 273 L CA 0.412 55.227 54.840 -0.042 0.000 0.863 273 L CB -0.055 41.885 42.059 -0.199 0.000 0.985 273 L HN 0.480 nan 8.230 nan 0.000 0.451 274 G N 1.382 110.157 108.800 -0.042 0.000 2.289 274 G HA2 -0.267 3.693 3.960 0.000 0.000 0.280 274 G HA3 -0.267 3.693 3.960 0.000 0.000 0.280 274 G C 0.373 175.243 174.900 -0.049 0.000 1.089 274 G CA 0.172 45.250 45.100 -0.038 0.000 0.939 274 G HN 0.280 nan 8.290 nan 0.000 0.499 275 I N 0.000 120.525 120.570 -0.076 0.000 2.984 275 I HA 0.000 4.170 4.170 0.000 0.000 0.288 275 I CA 0.000 61.246 61.300 -0.090 0.000 1.566 275 I CB 0.000 37.972 38.000 -0.047 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494