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 2dtw_1_D DATA FIRST_RESID 1 DATA SEQUENCE KTISFNFNQF HQNEEQLKLQ RDARISSNSV LELTKVVNGV PTWNSTGRAL DATA SEQUENCE YAKPVQVWDS TTGNVASFET RFSFSIRQPF PRPHPADGLV FFIAPPNTQT DATA SEQUENCE GEGGGYFGIY NPLSPYPFVA VEFDTFRNTW DPQIPHIGID VNSVISTKTV DATA SEQUENCE PFTLDNGGIA NVVIKYDAST KILHVVLVFP SLGTIYTIAD IVDLKQVLPE DATA SEQUENCE SVNVGFSAAT GDPSGKQRNA TETHDILSWS FSASLPG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.628 176.600 0.046 0.000 0.988 1 K CA 0.000 56.313 56.287 0.043 0.000 0.838 1 K CB 0.000 32.529 32.500 0.048 0.000 1.064 2 T N 1.513 116.091 114.554 0.042 0.000 3.186 2 T HA 0.483 4.833 4.350 0.000 0.000 0.320 2 T C -0.925 173.799 174.700 0.040 0.000 0.955 2 T CA -0.309 61.811 62.100 0.033 0.000 1.030 2 T CB 0.123 68.997 68.868 0.011 0.000 1.013 2 T HN 0.702 nan 8.240 nan 0.000 0.454 3 I N 3.653 124.260 120.570 0.063 0.000 2.428 3 I HA 0.739 4.909 4.170 0.000 0.000 0.296 3 I C -0.426 175.713 176.117 0.037 0.000 0.985 3 I CA -0.057 61.298 61.300 0.092 0.000 1.260 3 I CB 0.844 38.948 38.000 0.174 0.000 1.389 3 I HN 0.721 nan 8.210 nan 0.000 0.484 4 S N 6.771 122.483 115.700 0.021 0.000 2.543 4 S HA 0.646 5.116 4.470 0.000 0.000 0.273 4 S C -0.942 173.618 174.600 -0.066 0.000 1.152 4 S CA -0.770 57.361 58.200 -0.115 0.000 0.910 4 S CB 1.254 64.374 63.200 -0.132 0.000 1.105 4 S HN 0.670 nan 8.310 nan 0.000 0.465 5 F N 0.169 119.974 119.950 -0.243 0.000 2.664 5 F HA 0.937 5.464 4.527 0.000 0.000 0.317 5 F C -0.922 174.609 175.800 -0.449 0.000 1.108 5 F CA -0.946 56.832 58.000 -0.371 0.000 0.957 5 F CB 1.197 39.893 39.000 -0.505 0.000 1.365 5 F HN 0.786 nan 8.300 nan 0.000 0.475 6 N N -0.285 118.257 118.700 -0.263 0.000 2.405 6 N HA 0.617 5.357 4.740 0.000 0.000 0.274 6 N C -2.426 172.780 175.510 -0.506 0.000 1.170 6 N CA -0.589 52.280 53.050 -0.301 0.000 0.848 6 N CB 1.736 40.117 38.487 -0.178 0.000 1.629 6 N HN 0.607 nan 8.380 nan 0.000 0.481 7 F N 1.858 121.822 119.950 0.023 0.000 2.771 7 F HA 0.400 4.927 4.527 0.000 0.000 0.365 7 F C 0.894 176.586 175.800 -0.180 0.000 1.169 7 F CA -0.735 57.184 58.000 -0.133 0.000 1.093 7 F CB 1.217 40.033 39.000 -0.306 0.000 1.363 7 F HN 0.546 nan 8.300 nan 0.000 0.496 8 N N 1.035 119.742 118.700 0.012 0.000 2.309 8 N HA -0.109 4.631 4.740 0.000 0.000 0.182 8 N C 0.464 175.952 175.510 -0.037 0.000 1.018 8 N CA 0.688 53.739 53.050 0.001 0.000 0.876 8 N CB 0.169 38.658 38.487 0.003 0.000 0.972 8 N HN 0.565 nan 8.380 nan 0.000 0.434 9 Q N -0.297 119.431 119.800 -0.120 0.000 2.756 9 Q HA 0.146 4.486 4.340 0.000 0.000 0.295 9 Q C -1.947 173.868 176.000 -0.309 0.000 0.903 9 Q CA -0.606 55.100 55.803 -0.162 0.000 0.768 9 Q CB 0.283 29.022 28.738 0.002 0.000 1.472 9 Q HN 0.008 nan 8.270 nan 0.000 0.416 10 F N 1.347 121.361 119.950 0.107 0.000 2.334 10 F HA 0.490 5.017 4.527 0.000 0.000 0.367 10 F C 1.198 177.031 175.800 0.055 0.000 1.115 10 F CA 0.244 58.277 58.000 0.055 0.000 1.116 10 F CB 0.563 39.544 39.000 -0.031 0.000 1.230 10 F HN 0.770 nan 8.300 nan 0.000 0.484 11 H N 1.088 120.274 119.070 0.192 0.000 2.707 11 H HA 0.296 4.852 4.556 0.000 0.000 0.359 11 H C 0.382 175.785 175.328 0.125 0.000 1.113 11 H CA -0.974 55.157 56.048 0.138 0.000 1.422 11 H CB 0.465 30.299 29.762 0.119 0.000 1.443 11 H HN 0.625 nan 8.280 nan 0.000 0.591 12 Q N 1.967 121.821 119.800 0.090 0.000 2.362 12 Q HA -0.049 4.291 4.340 0.000 0.000 0.305 12 Q C -0.273 175.762 176.000 0.060 0.000 1.120 12 Q CA 1.367 57.210 55.803 0.066 0.000 1.011 12 Q CB -1.322 27.446 28.738 0.050 0.000 1.048 12 Q HN 0.945 nan 8.270 nan 0.000 0.386 13 N N 3.030 121.761 118.700 0.052 0.000 2.441 13 N HA -0.239 4.501 4.740 0.000 0.000 0.292 13 N C -1.312 174.232 175.510 0.057 0.000 1.378 13 N CA 0.362 53.436 53.050 0.040 0.000 0.651 13 N CB -0.206 38.297 38.487 0.028 0.000 0.926 13 N HN 0.653 nan 8.380 nan 0.000 0.517 14 E N 1.800 122.041 120.200 0.068 0.000 2.191 14 E HA 0.184 4.534 4.350 0.000 0.000 0.278 14 E C 0.941 177.578 176.600 0.062 0.000 0.972 14 E CA -0.620 55.839 56.400 0.098 0.000 0.804 14 E CB 0.939 30.732 29.700 0.155 0.000 1.110 14 E HN 0.509 nan 8.360 nan 0.000 0.394 15 E N 2.898 123.133 120.200 0.058 0.000 2.358 15 E HA -0.128 4.222 4.350 0.000 0.000 0.195 15 E C 0.947 177.536 176.600 -0.018 0.000 1.010 15 E CA 0.447 56.855 56.400 0.013 0.000 0.856 15 E CB 0.098 29.803 29.700 0.008 0.000 0.795 15 E HN 0.452 nan 8.360 nan 0.000 0.504 16 Q N 0.351 120.174 119.800 0.039 0.000 2.432 16 Q HA 0.196 4.536 4.340 0.000 0.000 0.205 16 Q C 0.401 176.364 176.000 -0.062 0.000 0.945 16 Q CA 0.457 56.244 55.803 -0.027 0.000 0.924 16 Q CB 0.490 29.358 28.738 0.216 0.000 1.016 16 Q HN 0.371 nan 8.270 nan 0.000 0.503 17 L N 0.532 121.761 121.223 0.010 0.000 2.334 17 L HA 0.426 4.766 4.340 0.000 0.000 0.273 17 L C -0.020 176.829 176.870 -0.035 0.000 1.013 17 L CA -0.585 54.255 54.840 -0.000 0.000 0.816 17 L CB 1.753 43.808 42.059 -0.007 0.000 1.278 17 L HN -0.244 nan 8.230 nan 0.000 0.431 18 K N 2.848 123.230 120.400 -0.030 0.000 2.425 18 K HA 0.466 4.787 4.320 0.000 0.000 0.259 18 K C -1.495 175.092 176.600 -0.022 0.000 0.978 18 K CA -0.722 55.544 56.287 -0.036 0.000 0.883 18 K CB 1.087 33.559 32.500 -0.047 0.000 1.110 18 K HN 0.288 nan 8.250 nan 0.000 0.436 19 L N 3.514 124.720 121.223 -0.029 0.000 2.334 19 L HA 0.384 4.724 4.340 0.000 0.000 0.277 19 L C -0.070 176.786 176.870 -0.024 0.000 1.075 19 L CA 0.028 54.849 54.840 -0.032 0.000 0.804 19 L CB 1.514 43.547 42.059 -0.044 0.000 1.174 19 L HN 0.637 nan 8.230 nan 0.000 0.438 20 Q N 3.018 122.806 119.800 -0.020 0.000 2.394 20 Q HA 0.610 4.950 4.340 0.000 0.000 0.273 20 Q C -0.280 175.707 176.000 -0.021 0.000 1.089 20 Q CA -0.956 54.836 55.803 -0.018 0.000 0.812 20 Q CB 2.649 31.380 28.738 -0.011 0.000 1.353 20 Q HN 0.424 nan 8.270 nan 0.000 0.438 21 R N 0.650 121.137 120.500 -0.022 0.000 3.853 21 R HA -0.224 4.116 4.340 0.000 0.000 0.440 21 R C 0.356 176.646 176.300 -0.017 0.000 0.241 21 R CA 1.796 57.883 56.100 -0.021 0.000 1.395 21 R CB -1.498 28.788 30.300 -0.025 0.000 0.984 21 R HN 0.835 nan 8.270 nan 0.000 0.570 22 D N 1.565 121.956 120.400 -0.014 0.000 2.363 22 D HA 0.185 4.826 4.640 0.000 0.000 0.220 22 D C 0.391 176.684 176.300 -0.013 0.000 0.994 22 D CA 0.992 54.988 54.000 -0.006 0.000 0.890 22 D CB -0.219 40.585 40.800 0.007 0.000 0.906 22 D HN 0.560 nan 8.370 nan 0.000 0.530 23 A N 0.893 123.697 122.820 -0.026 0.000 2.520 23 A HA 0.343 4.663 4.320 0.000 0.000 0.245 23 A C 0.518 178.072 177.584 -0.050 0.000 1.072 23 A CA 0.368 52.377 52.037 -0.046 0.000 0.761 23 A CB 0.191 19.156 19.000 -0.059 0.000 1.004 23 A HN 0.072 nan 8.150 nan 0.000 0.499 24 R N 0.942 121.405 120.500 -0.061 0.000 2.710 24 R HA 0.545 4.885 4.340 0.000 0.000 0.270 24 R C -1.444 174.815 176.300 -0.069 0.000 1.021 24 R CA -0.757 55.313 56.100 -0.051 0.000 0.889 24 R CB 1.835 32.121 30.300 -0.024 0.000 1.243 24 R HN 0.681 nan 8.270 nan 0.000 0.464 25 I N 1.781 122.323 120.570 -0.046 0.000 2.339 25 I HA 0.205 4.375 4.170 0.000 0.000 0.290 25 I C 0.632 176.753 176.117 0.006 0.000 0.994 25 I CA -0.379 60.904 61.300 -0.028 0.000 1.191 25 I CB 1.811 39.813 38.000 0.004 0.000 1.343 25 I HN 0.669 nan 8.210 nan 0.000 0.458 26 S N 3.398 119.107 115.700 0.015 0.000 2.624 26 S HA 0.123 4.593 4.470 0.000 0.000 0.263 26 S C 1.295 175.919 174.600 0.039 0.000 1.287 26 S CA -0.119 58.096 58.200 0.025 0.000 0.990 26 S CB 1.337 64.552 63.200 0.025 0.000 0.950 26 S HN 0.727 nan 8.310 nan 0.000 0.561 27 S N 0.998 116.719 115.700 0.034 0.000 2.399 27 S HA -0.176 4.294 4.470 0.000 0.000 0.231 27 S C 1.309 175.936 174.600 0.045 0.000 1.022 27 S CA 0.920 59.142 58.200 0.037 0.000 0.983 27 S CB -0.982 62.236 63.200 0.029 0.000 0.803 27 S HN 0.925 nan 8.310 nan 0.000 0.480 28 N N 1.178 119.906 118.700 0.046 0.000 2.375 28 N HA 0.187 4.927 4.740 0.000 0.000 0.220 28 N C 0.622 176.176 175.510 0.072 0.000 1.170 28 N CA 0.812 53.893 53.050 0.052 0.000 0.833 28 N CB -0.468 38.045 38.487 0.043 0.000 1.069 28 N HN 0.658 nan 8.380 nan 0.000 0.479 29 S N -1.726 114.027 115.700 0.089 0.000 3.361 29 S HA -0.162 4.308 4.470 0.000 0.000 0.288 29 S C 0.135 174.859 174.600 0.207 0.000 1.269 29 S CA 0.933 59.215 58.200 0.136 0.000 0.976 29 S CB -2.515 nan 63.200 nan 0.000 1.162 29 S HN 1.082 nan 8.310 nan 0.000 0.643 30 V N -1.077 118.929 119.914 0.154 0.000 2.630 30 V HA 0.920 5.040 4.120 0.000 0.000 0.305 30 V C 0.171 176.284 176.094 0.031 0.000 1.046 30 V CA -1.112 61.286 62.300 0.164 0.000 0.934 30 V CB 1.767 33.649 31.823 0.098 0.000 1.003 30 V HN 1.181 nan 8.190 nan 0.000 0.451 31 L N 4.353 125.489 121.223 -0.145 0.000 2.295 31 L HA 0.490 4.830 4.340 0.000 0.000 0.288 31 L C 0.253 176.973 176.870 -0.248 0.000 1.079 31 L CA 0.421 55.005 54.840 -0.427 0.000 0.830 31 L CB 0.020 41.426 42.059 -1.087 0.000 1.200 31 L HN 0.843 nan 8.230 nan 0.000 0.438 32 E N 5.809 125.922 120.200 -0.146 0.000 2.046 32 E HA 0.128 4.479 4.350 0.000 0.000 0.279 32 E C 0.741 177.296 176.600 -0.075 0.000 0.989 32 E CA -0.200 56.155 56.400 -0.076 0.000 0.798 32 E CB 1.094 30.776 29.700 -0.030 0.000 1.086 32 E HN 0.727 nan 8.360 nan 0.000 0.399 33 L N 1.866 123.050 121.223 -0.065 0.000 2.093 33 L HA -0.068 4.272 4.340 0.000 0.000 0.208 33 L C 1.431 178.305 176.870 0.008 0.000 1.085 33 L CA 1.026 55.836 54.840 -0.050 0.000 0.755 33 L CB -0.356 41.667 42.059 -0.059 0.000 0.904 33 L HN 0.489 nan 8.230 nan 0.000 0.435 34 T N -3.142 111.458 114.554 0.076 0.000 2.912 34 T HA 0.291 4.641 4.350 0.000 0.000 0.288 34 T C -0.262 174.486 174.700 0.079 0.000 1.030 34 T CA -0.948 61.215 62.100 0.106 0.000 1.020 34 T CB 2.092 71.105 68.868 0.242 0.000 1.056 34 T HN -0.097 nan 8.240 nan 0.000 0.480 35 K N 0.794 121.239 120.400 0.075 0.000 2.491 35 K HA 0.287 4.607 4.320 0.000 0.000 0.279 35 K C -0.848 175.794 176.600 0.071 0.000 1.026 35 K CA -0.122 56.205 56.287 0.066 0.000 1.070 35 K CB 0.106 32.652 32.500 0.076 0.000 0.887 35 K HN 0.529 nan 8.250 nan 0.000 0.481 36 V N 5.970 125.914 119.914 0.051 0.000 2.488 36 V HA 0.359 4.479 4.120 0.000 0.000 0.293 36 V C -1.142 174.975 176.094 0.038 0.000 1.027 36 V CA -0.691 61.636 62.300 0.044 0.000 0.862 36 V CB 1.646 33.484 31.823 0.024 0.000 1.008 36 V HN 0.486 nan 8.190 nan 0.000 0.428 37 V N 3.233 123.174 119.914 0.046 0.000 2.384 37 V HA 0.621 4.741 4.120 0.000 0.000 0.287 37 V C 0.271 176.385 176.094 0.033 0.000 1.020 37 V CA -0.059 62.263 62.300 0.038 0.000 0.850 37 V CB 0.746 32.594 31.823 0.042 0.000 0.987 37 V HN 1.052 nan 8.190 nan 0.000 0.436 38 N N 3.643 122.357 118.700 0.024 0.000 2.738 38 N HA -0.187 4.553 4.740 0.000 0.000 0.249 38 N C 1.056 176.577 175.510 0.017 0.000 1.047 38 N CA 0.474 53.536 53.050 0.020 0.000 0.707 38 N CB -1.136 37.364 38.487 0.021 0.000 0.937 38 N HN 1.909 nan 8.380 nan 0.000 0.545 39 G N -1.743 107.064 108.800 0.013 0.000 2.166 39 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 39 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 39 G C -0.012 174.886 174.900 -0.004 0.000 0.986 39 G CA 0.464 45.565 45.100 0.002 0.000 0.683 39 G HN 0.446 nan 8.290 nan 0.000 0.527 40 V N 2.360 122.285 119.914 0.019 0.000 2.483 40 V HA 0.541 4.662 4.120 0.000 0.000 0.297 40 V C -1.847 174.287 176.094 0.066 0.000 1.027 40 V CA -1.613 60.710 62.300 0.038 0.000 0.855 40 V CB 2.497 34.378 31.823 0.097 0.000 0.995 40 V HN 0.169 nan 8.190 nan 0.000 0.424 41 P HA 0.248 nan 4.420 nan 0.000 0.275 41 P C -0.365 177.039 177.300 0.173 0.000 1.227 41 P CA 0.110 63.264 63.100 0.091 0.000 0.781 41 P CB 1.196 32.920 31.700 0.040 0.000 0.906 42 T N 0.158 114.814 114.554 0.170 0.000 2.950 42 T HA 0.595 4.945 4.350 0.000 0.000 0.288 42 T C 0.108 174.995 174.700 0.312 0.000 1.035 42 T CA -0.734 61.496 62.100 0.215 0.000 1.028 42 T CB 0.920 69.911 68.868 0.205 0.000 1.109 42 T HN 0.519 nan 8.240 nan 0.000 0.514 43 W N 1.374 122.701 121.300 0.044 0.000 2.030 43 W HA 0.484 5.144 4.660 0.000 0.000 0.412 43 W C 0.336 176.865 176.519 0.017 0.000 1.715 43 W CA -1.317 56.045 57.345 0.029 0.000 1.895 43 W CB -1.472 27.988 29.460 0.001 0.000 1.381 43 W HN 0.886 nan 8.180 nan 0.000 0.717 44 N N -0.013 118.560 118.700 -0.212 0.000 2.727 44 N HA -0.243 4.497 4.740 0.000 0.000 0.249 44 N C -1.196 174.240 175.510 -0.123 0.000 1.048 44 N CA 1.246 54.067 53.050 -0.382 0.000 0.714 44 N CB -1.292 36.750 38.487 -0.741 0.000 0.959 44 N HN 0.702 nan 8.380 nan 0.000 0.544 45 S N -0.669 115.020 115.700 -0.018 0.000 2.513 45 S HA 0.824 5.294 4.470 0.000 0.000 0.299 45 S C -0.728 173.877 174.600 0.008 0.000 1.087 45 S CA 0.045 58.255 58.200 0.018 0.000 1.012 45 S CB 1.443 64.690 63.200 0.078 0.000 1.044 45 S HN 0.240 nan 8.310 nan 0.000 0.485 46 T N 2.537 117.087 114.554 -0.007 0.000 2.993 46 T HA 0.743 5.094 4.350 0.000 0.000 0.312 46 T C -0.369 174.318 174.700 -0.021 0.000 1.115 46 T CA -0.728 61.360 62.100 -0.020 0.000 1.027 46 T CB 1.567 70.413 68.868 -0.036 0.000 1.116 46 T HN 0.932 nan 8.240 nan 0.000 0.464 47 G N 1.716 110.499 108.800 -0.028 0.000 2.718 47 G HA2 0.753 4.713 3.960 0.000 0.000 0.295 47 G HA3 0.753 4.713 3.960 0.000 0.000 0.295 47 G C -1.719 173.161 174.900 -0.033 0.000 1.421 47 G CA -0.911 44.172 45.100 -0.029 0.000 0.902 47 G HN 0.645 nan 8.290 nan 0.000 0.501 48 R N -0.733 119.756 120.500 -0.019 0.000 2.808 48 R HA 0.818 5.158 4.340 0.000 0.000 0.272 48 R C -1.046 175.268 176.300 0.023 0.000 0.995 48 R CA -0.875 55.238 56.100 0.021 0.000 0.917 48 R CB 2.677 33.001 30.300 0.040 0.000 1.217 48 R HN 0.869 nan 8.270 nan 0.000 0.471 49 A N 2.418 125.278 122.820 0.066 0.000 2.414 49 A HA 0.529 4.849 4.320 0.000 0.000 0.286 49 A C -1.455 176.183 177.584 0.090 0.000 1.073 49 A CA -0.616 51.441 52.037 0.034 0.000 0.727 49 A CB 0.960 19.931 19.000 -0.048 0.000 1.215 49 A HN 0.303 nan 8.150 nan 0.000 0.430 50 L N 1.784 123.050 121.223 0.071 0.000 2.334 50 L HA 0.407 4.747 4.340 0.000 0.000 0.273 50 L C -0.202 176.749 176.870 0.136 0.000 1.013 50 L CA -0.620 54.258 54.840 0.062 0.000 0.816 50 L CB 1.205 43.261 42.059 -0.005 0.000 1.278 50 L HN 0.787 nan 8.230 nan 0.000 0.431 51 Y N 1.446 121.782 120.300 0.061 0.000 2.544 51 Y HA 0.185 4.735 4.550 0.000 0.000 0.330 51 Y C 1.279 177.128 175.900 -0.087 0.000 1.136 51 Y CA 0.215 58.289 58.100 -0.042 0.000 1.417 51 Y CB 1.240 39.577 38.460 -0.206 0.000 1.229 51 Y HN 0.777 nan 8.280 nan 0.000 0.532 52 A N 5.918 128.396 122.820 -0.570 0.000 1.917 52 A HA -0.164 4.156 4.320 0.000 0.000 0.219 52 A C 0.999 178.343 177.584 -0.399 0.000 1.182 52 A CA 1.413 53.197 52.037 -0.422 0.000 0.633 52 A CB -0.450 18.326 19.000 -0.374 0.000 0.819 52 A HN 0.727 nan 8.150 nan 0.000 0.448 53 K N 0.382 120.405 120.400 -0.628 0.000 2.110 53 K HA 0.389 4.709 4.320 0.000 0.000 0.263 53 K C -2.743 173.854 176.600 -0.005 0.000 0.975 53 K CA -2.146 53.995 56.287 -0.243 0.000 0.895 53 K CB 0.991 33.398 32.500 -0.156 0.000 1.060 53 K HN 0.182 nan 8.250 nan 0.000 0.448 54 P HA 0.064 nan 4.420 nan 0.000 0.278 54 P C -0.702 176.644 177.300 0.077 0.000 1.238 54 P CA -0.484 62.631 63.100 0.024 0.000 0.794 54 P CB 1.048 32.737 31.700 -0.018 0.000 0.955 55 V N -0.283 119.672 119.914 0.067 0.000 2.628 55 V HA 0.448 4.568 4.120 0.000 0.000 0.306 55 V C -0.200 175.936 176.094 0.070 0.000 1.045 55 V CA -0.976 61.385 62.300 0.102 0.000 0.905 55 V CB 1.613 33.514 31.823 0.129 0.000 0.997 55 V HN 0.495 nan 8.190 nan 0.000 0.436 56 Q N 2.004 121.850 119.800 0.077 0.000 2.349 56 Q HA 0.400 4.740 4.340 0.000 0.000 0.254 56 Q C 0.667 176.736 176.000 0.116 0.000 0.980 56 Q CA -0.222 55.603 55.803 0.038 0.000 0.924 56 Q CB 1.820 30.565 28.738 0.012 0.000 1.209 56 Q HN 1.053 nan 8.270 nan 0.000 0.445 57 V N 2.652 122.656 119.914 0.150 0.000 3.354 57 V HA 0.258 4.378 4.120 0.000 0.000 0.258 57 V C 0.139 176.498 176.094 0.442 0.000 1.159 57 V CA 0.002 62.491 62.300 0.316 0.000 1.125 57 V CB -0.542 31.509 31.823 0.380 0.000 0.774 57 V HN 0.678 nan 8.190 nan 0.000 0.464 58 W N -1.170 120.197 121.300 0.111 0.000 3.153 58 W HA 0.647 5.307 4.660 0.000 0.000 0.316 58 W C -2.415 174.148 176.519 0.073 0.000 1.255 58 W CA -0.995 56.408 57.345 0.097 0.000 1.192 58 W CB 1.172 30.690 29.460 0.097 0.000 1.400 58 W HN -0.026 nan 8.180 nan 0.000 0.568 59 D N 1.125 121.692 120.400 0.279 0.000 2.408 59 D HA 0.229 4.869 4.640 0.000 0.000 0.243 59 D C 0.658 177.090 176.300 0.221 0.000 1.075 59 D CA -0.242 53.817 54.000 0.098 0.000 0.832 59 D CB 2.542 43.395 40.800 0.087 0.000 1.162 59 D HN 0.371 nan 8.370 nan 0.000 0.515 60 S N 2.105 117.857 115.700 0.088 0.000 2.447 60 S HA -0.139 4.331 4.470 0.000 0.000 0.233 60 S C 1.814 176.500 174.600 0.143 0.000 1.006 60 S CA 2.053 60.378 58.200 0.210 0.000 0.957 60 S CB -0.045 63.207 63.200 0.087 0.000 0.773 60 S HN 0.695 nan 8.310 nan 0.000 0.507 61 T N -0.875 113.730 114.554 0.084 0.000 2.812 61 T HA -0.080 4.270 4.350 0.000 0.000 0.264 61 T C 2.013 176.759 174.700 0.077 0.000 1.042 61 T CA 1.804 63.943 62.100 0.066 0.000 1.140 61 T CB -1.169 67.723 68.868 0.039 0.000 0.870 61 T HN 0.538 nan 8.240 nan 0.000 0.445 62 T N -2.403 112.205 114.554 0.091 0.000 3.040 62 T HA 0.469 4.819 4.350 0.000 0.000 0.252 62 T C 2.045 176.809 174.700 0.107 0.000 1.064 62 T CA 0.877 63.029 62.100 0.086 0.000 1.110 62 T CB -0.365 68.550 68.868 0.079 0.000 0.921 62 T HN 1.027 nan 8.240 nan 0.000 0.480 63 G N 1.704 110.600 108.800 0.160 0.000 2.199 63 G HA2 -0.257 3.703 3.960 0.000 0.000 0.254 63 G HA3 -0.257 3.703 3.960 0.000 0.000 0.254 63 G C -0.062 174.937 174.900 0.165 0.000 0.982 63 G CA -0.015 45.188 45.100 0.172 0.000 0.632 63 G HN 0.700 nan 8.290 nan 0.000 0.529 64 N N -0.148 118.650 118.700 0.163 0.000 2.492 64 N HA 0.398 5.138 4.740 0.000 0.000 0.260 64 N C -0.211 175.433 175.510 0.223 0.000 1.215 64 N CA 0.359 53.499 53.050 0.150 0.000 0.923 64 N CB 2.188 40.746 38.487 0.119 0.000 1.092 64 N HN 0.269 nan 8.380 nan 0.000 0.448 65 V N 1.289 121.318 119.914 0.192 0.000 2.667 65 V HA 0.692 4.812 4.120 0.000 0.000 0.308 65 V C -0.341 175.898 176.094 0.241 0.000 1.048 65 V CA -0.540 61.916 62.300 0.261 0.000 0.928 65 V CB 1.382 33.332 31.823 0.210 0.000 1.004 65 V HN 0.757 nan 8.190 nan 0.000 0.444 66 A N 4.487 127.490 122.820 0.306 0.000 2.322 66 A HA 0.754 5.074 4.320 0.000 0.000 0.269 66 A C 0.263 178.033 177.584 0.309 0.000 1.094 66 A CA -0.188 52.014 52.037 0.274 0.000 0.807 66 A CB 0.681 19.860 19.000 0.298 0.000 1.047 66 A HN 0.963 nan 8.150 nan 0.000 0.487 67 S N -0.179 115.635 115.700 0.190 0.000 2.549 67 S HA 0.822 5.292 4.470 0.000 0.000 0.297 67 S C -0.812 173.879 174.600 0.152 0.000 1.115 67 S CA -0.268 57.983 58.200 0.085 0.000 1.059 67 S CB 0.830 64.005 63.200 -0.041 0.000 1.046 67 S HN 0.885 nan 8.310 nan 0.000 0.506 68 F N -0.100 119.878 119.950 0.046 0.000 2.686 68 F HA 0.811 5.338 4.527 0.000 0.000 0.311 68 F C -0.979 174.714 175.800 -0.178 0.000 1.128 68 F CA -1.057 56.853 58.000 -0.149 0.000 0.946 68 F CB 1.262 40.142 39.000 -0.199 0.000 1.336 68 F HN 0.535 nan 8.300 nan 0.000 0.457 69 E N 0.534 120.751 120.200 0.028 0.000 2.308 69 E HA 0.548 4.898 4.350 0.000 0.000 0.275 69 E C -1.941 174.606 176.600 -0.089 0.000 0.890 69 E CA -0.676 55.712 56.400 -0.020 0.000 0.754 69 E CB 2.400 32.032 29.700 -0.113 0.000 1.207 69 E HN 0.945 nan 8.360 nan 0.000 0.426 70 T N 3.140 117.729 114.554 0.057 0.000 2.952 70 T HA 0.574 4.924 4.350 0.000 0.000 0.305 70 T C -1.438 173.350 174.700 0.147 0.000 1.064 70 T CA -0.559 61.626 62.100 0.143 0.000 1.008 70 T CB 0.892 69.966 68.868 0.344 0.000 1.078 70 T HN 0.469 nan 8.240 nan 0.000 0.459 71 R N 2.780 123.421 120.500 0.235 0.000 2.686 71 R HA 0.816 5.157 4.340 0.000 0.000 0.286 71 R C -1.237 175.338 176.300 0.458 0.000 0.969 71 R CA -0.743 55.444 56.100 0.144 0.000 0.898 71 R CB 1.701 32.026 30.300 0.041 0.000 1.183 71 R HN 0.654 nan 8.270 nan 0.000 0.456 72 F N -2.029 118.072 119.950 0.253 0.000 2.713 72 F HA 0.650 5.177 4.527 0.000 0.000 0.311 72 F C -1.158 174.708 175.800 0.111 0.000 1.141 72 F CA -1.006 57.174 58.000 0.300 0.000 0.939 72 F CB 1.736 40.978 39.000 0.404 0.000 1.325 72 F HN 0.205 nan 8.300 nan 0.000 0.453 73 S N 1.517 117.425 115.700 0.347 0.000 2.500 73 S HA 0.827 5.297 4.470 0.000 0.000 0.301 73 S C -1.261 173.471 174.600 0.219 0.000 1.092 73 S CA -0.603 57.656 58.200 0.099 0.000 1.030 73 S CB 1.513 64.738 63.200 0.042 0.000 1.031 73 S HN 0.720 nan 8.310 nan 0.000 0.483 74 F N -0.260 119.731 119.950 0.068 0.000 2.650 74 F HA 0.910 5.438 4.527 0.000 0.000 0.320 74 F C -0.491 175.329 175.800 0.034 0.000 1.091 74 F CA -1.168 56.851 58.000 0.032 0.000 0.962 74 F CB 1.291 40.294 39.000 0.004 0.000 1.363 74 F HN 0.441 nan 8.300 nan 0.000 0.482 75 S N 1.074 117.060 115.700 0.476 0.000 2.575 75 S HA 0.764 5.234 4.470 0.000 0.000 0.278 75 S C -1.559 173.234 174.600 0.322 0.000 1.139 75 S CA -0.565 57.838 58.200 0.338 0.000 0.954 75 S CB 0.862 64.154 63.200 0.154 0.000 1.054 75 S HN 0.669 nan 8.310 nan 0.000 0.483 76 I N 4.306 125.063 120.570 0.313 0.000 2.410 76 I HA 0.489 4.659 4.170 0.000 0.000 0.286 76 I C 0.118 176.280 176.117 0.075 0.000 1.009 76 I CA -0.577 60.813 61.300 0.150 0.000 1.111 76 I CB 1.602 39.732 38.000 0.217 0.000 1.262 76 I HN 0.422 nan 8.210 nan 0.000 0.443 77 R N 5.558 126.049 120.500 -0.015 0.000 2.393 77 R HA 0.445 4.786 4.340 0.000 0.000 0.310 77 R C -0.872 175.377 176.300 -0.085 0.000 0.968 77 R CA -0.545 55.531 56.100 -0.040 0.000 0.867 77 R CB 1.328 31.594 30.300 -0.057 0.000 1.124 77 R HN 0.590 nan 8.270 nan 0.000 0.450 78 Q N 4.911 124.664 119.800 -0.078 0.000 2.508 78 Q HA 0.219 4.559 4.340 0.000 0.000 0.247 78 Q C -1.899 173.995 176.000 -0.177 0.000 1.047 78 Q CA -1.798 53.948 55.803 -0.095 0.000 0.783 78 Q CB 1.986 30.712 28.738 -0.021 0.000 1.172 78 Q HN 0.463 nan 8.270 nan 0.000 0.515 79 P HA -0.127 nan 4.420 nan 0.000 0.215 79 P C -0.450 176.532 177.300 -0.531 0.000 1.157 79 P CA 1.074 63.826 63.100 -0.581 0.000 0.863 79 P CB 0.290 31.370 31.700 -1.034 0.000 0.787 80 F N 0.357 120.296 119.950 -0.018 0.000 2.335 80 F HA 0.287 4.814 4.527 0.000 0.000 0.365 80 F C -1.120 174.669 175.800 -0.019 0.000 1.122 80 F CA -2.831 55.153 58.000 -0.027 0.000 1.151 80 F CB -0.059 38.915 39.000 -0.043 0.000 1.282 80 F HN 0.005 nan 8.300 nan 0.000 0.513 81 P HA -0.105 nan 4.420 nan 0.000 0.220 81 P C 0.441 177.780 177.300 0.066 0.000 1.148 81 P CA 1.001 64.138 63.100 0.062 0.000 0.803 81 P CB 0.222 31.942 31.700 0.035 0.000 0.782 82 R N 0.038 120.577 120.500 0.066 0.000 2.803 82 R HA 0.538 4.878 4.340 0.000 0.000 0.276 82 R C -2.438 173.836 176.300 -0.045 0.000 0.978 82 R CA -1.549 54.559 56.100 0.012 0.000 0.939 82 R CB -0.498 29.802 30.300 0.001 0.000 1.179 82 R HN -0.071 nan 8.270 nan 0.000 0.472 83 P HA 0.054 nan 4.420 nan 0.000 0.220 83 P C -0.466 176.781 177.300 -0.088 0.000 1.154 83 P CA 1.023 64.010 63.100 -0.189 0.000 0.830 83 P CB 0.199 31.677 31.700 -0.371 0.000 0.803 84 H N -4.302 114.848 119.070 0.132 0.000 3.222 84 H HA 0.339 4.895 4.556 0.000 0.000 0.315 84 H C -3.331 172.136 175.328 0.232 0.000 1.116 84 H CA -2.330 53.827 56.048 0.180 0.000 1.511 84 H CB 0.304 30.217 29.762 0.252 0.000 2.059 84 H HN -0.173 nan 8.280 nan 0.000 0.420 85 P HA 0.420 nan 4.420 nan 0.000 0.270 85 P C -0.579 176.926 177.300 0.343 0.000 1.223 85 P CA 0.122 63.378 63.100 0.260 0.000 0.785 85 P CB 0.876 32.679 31.700 0.172 0.000 0.923 86 A N 0.779 123.765 122.820 0.278 0.000 2.586 86 A HA 0.369 4.689 4.320 0.000 0.000 0.291 86 A C -0.316 177.437 177.584 0.282 0.000 1.062 86 A CA -0.406 51.787 52.037 0.260 0.000 0.666 86 A CB 0.622 19.648 19.000 0.044 0.000 1.281 86 A HN 0.464 nan 8.150 nan 0.000 0.421 87 D N -0.386 120.190 120.400 0.293 0.000 2.455 87 D HA 0.412 5.052 4.640 0.000 0.000 0.228 87 D C 0.811 177.372 176.300 0.436 0.000 1.070 87 D CA 1.578 55.727 54.000 0.250 0.000 0.881 87 D CB 1.357 42.183 40.800 0.044 0.000 1.087 87 D HN 1.407 nan 8.370 nan 0.000 0.498 88 G N 0.831 109.880 108.800 0.414 0.000 2.347 88 G HA2 0.236 4.196 3.960 0.000 0.000 0.341 88 G HA3 0.236 4.196 3.960 0.000 0.000 0.341 88 G C -1.861 172.975 174.900 -0.107 0.000 1.287 88 G CA -0.492 44.794 45.100 0.309 0.000 0.984 88 G HN 0.175 nan 8.290 nan 0.000 0.526 89 L N -1.937 119.188 121.223 -0.163 0.000 2.376 89 L HA 1.015 5.355 4.340 0.000 0.000 0.258 89 L C 0.027 176.784 176.870 -0.189 0.000 1.013 89 L CA -1.047 53.649 54.840 -0.239 0.000 0.822 89 L CB 1.882 43.824 42.059 -0.195 0.000 1.388 89 L HN 2.028 nan 8.230 nan 0.000 0.413 90 V N -1.277 118.572 119.914 -0.109 0.000 3.159 90 V HA 0.716 4.836 4.120 0.000 0.000 0.308 90 V C -1.303 174.916 176.094 0.208 0.000 1.190 90 V CA -0.613 61.699 62.300 0.020 0.000 1.037 90 V CB 1.894 33.605 31.823 -0.186 0.000 1.060 90 V HN 1.007 nan 8.190 nan 0.000 0.437 91 F N 4.815 124.837 119.950 0.121 0.000 2.436 91 F HA 0.920 5.447 4.527 0.000 0.000 0.340 91 F C -0.957 174.908 175.800 0.108 0.000 1.113 91 F CA -1.549 56.384 58.000 -0.111 0.000 1.022 91 F CB 1.556 40.559 39.000 0.005 0.000 1.128 91 F HN 0.780 nan 8.300 nan 0.000 0.466 92 F N 5.169 124.557 119.950 -0.938 0.000 2.643 92 F HA 0.824 5.351 4.527 0.000 0.000 0.314 92 F C -2.044 173.363 175.800 -0.656 0.000 1.096 92 F CA -2.106 55.541 58.000 -0.588 0.000 0.953 92 F CB 1.124 39.957 39.000 -0.277 0.000 1.345 92 F HN 0.295 nan 8.300 nan 0.000 0.468 93 I N 2.160 122.509 120.570 -0.368 0.000 2.466 93 I HA 0.795 4.965 4.170 0.000 0.000 0.289 93 I C -0.517 175.611 176.117 0.018 0.000 1.026 93 I CA -0.807 60.291 61.300 -0.337 0.000 1.078 93 I CB 1.583 39.492 38.000 -0.152 0.000 1.249 93 I HN 1.055 nan 8.210 nan 0.000 0.429 94 A N 7.026 129.824 122.820 -0.037 0.000 2.583 94 A HA 0.902 5.223 4.320 0.000 0.000 0.289 94 A C -2.972 174.628 177.584 0.027 0.000 1.151 94 A CA -1.660 50.473 52.037 0.160 0.000 0.695 94 A CB 1.573 20.781 19.000 0.346 0.000 1.290 94 A HN 0.356 nan 8.150 nan 0.000 0.419 95 P HA 0.255 nan 4.420 nan 0.000 0.269 95 P C -2.473 174.774 177.300 -0.089 0.000 1.215 95 P CA -0.688 62.400 63.100 -0.021 0.000 0.780 95 P CB 0.012 31.707 31.700 -0.008 0.000 0.898 96 P HA 0.027 nan 4.420 nan 0.000 0.274 96 P C 0.306 177.545 177.300 -0.101 0.000 1.237 96 P CA 0.629 63.677 63.100 -0.087 0.000 0.793 96 P CB -0.177 31.483 31.700 -0.068 0.000 0.977 97 N N -1.643 116.999 118.700 -0.098 0.000 2.754 97 N HA -0.141 4.599 4.740 0.000 0.000 0.248 97 N C 0.232 175.664 175.510 -0.130 0.000 1.093 97 N CA 1.274 54.268 53.050 -0.094 0.000 0.699 97 N CB -2.775 35.668 38.487 -0.073 0.000 1.016 97 N HN 0.924 nan 8.380 nan 0.000 0.552 98 T N -4.751 109.687 114.554 -0.194 0.000 2.909 98 T HA 0.763 5.113 4.350 0.000 0.000 0.286 98 T C 0.234 174.830 174.700 -0.173 0.000 1.002 98 T CA 0.734 62.647 62.100 -0.312 0.000 1.074 98 T CB 1.655 70.054 68.868 -0.781 0.000 0.984 98 T HN 1.627 nan 8.240 nan 0.000 0.495 99 Q N 1.339 121.076 119.800 -0.104 0.000 2.205 99 Q HA 0.560 4.900 4.340 0.000 0.000 0.249 99 Q C 0.453 176.462 176.000 0.014 0.000 0.948 99 Q CA -0.905 54.878 55.803 -0.033 0.000 0.895 99 Q CB -0.069 28.658 28.738 -0.018 0.000 1.249 99 Q HN 0.916 nan 8.270 nan 0.000 0.458 100 T N 1.673 116.222 114.554 -0.008 0.000 2.933 100 T HA 0.401 4.751 4.350 0.000 0.000 0.306 100 T C 0.965 175.654 174.700 -0.018 0.000 1.045 100 T CA 0.459 62.546 62.100 -0.021 0.000 1.143 100 T CB 0.309 69.154 68.868 -0.039 0.000 1.003 100 T HN 0.906 nan 8.240 nan 0.000 0.540 101 G N 1.811 110.584 108.800 -0.045 0.000 2.531 101 G HA2 0.414 4.374 3.960 0.000 0.000 0.253 101 G HA3 0.414 4.374 3.960 0.000 0.000 0.253 101 G C -0.140 174.697 174.900 -0.105 0.000 1.439 101 G CA -0.577 44.458 45.100 -0.108 0.000 1.056 101 G HN 0.681 nan 8.290 nan 0.000 0.555 102 E N -1.191 118.924 120.200 -0.142 0.000 2.404 102 E HA 0.426 4.776 4.350 0.000 0.000 0.261 102 E C 0.993 177.612 176.600 0.033 0.000 1.074 102 E CA 0.726 57.086 56.400 -0.066 0.000 0.917 102 E CB 0.731 30.356 29.700 -0.125 0.000 0.965 102 E HN 0.503 nan 8.360 nan 0.000 0.433 103 G N 1.547 110.362 108.800 0.026 0.000 2.666 103 G HA2 0.467 4.427 3.960 0.000 0.000 0.207 103 G HA3 0.467 4.427 3.960 0.000 0.000 0.207 103 G C 0.599 175.493 174.900 -0.010 0.000 1.481 103 G CA -0.100 44.999 45.100 -0.003 0.000 1.071 103 G HN 0.911 nan 8.290 nan 0.000 0.572 104 G N -0.687 108.058 108.800 -0.092 0.000 2.614 104 G HA2 0.006 3.966 3.960 0.000 0.000 0.303 104 G HA3 0.006 3.966 3.960 0.000 0.000 0.303 104 G C 1.475 176.184 174.900 -0.318 0.000 1.270 104 G CA 1.034 46.023 45.100 -0.185 0.000 0.988 104 G HN 1.772 nan 8.290 nan 0.000 0.551 105 G N -1.439 107.108 108.800 -0.423 0.000 2.586 105 G HA2 0.113 4.073 3.960 0.000 0.000 0.215 105 G HA3 0.113 4.073 3.960 0.000 0.000 0.215 105 G C 1.207 175.543 174.900 -0.940 0.000 1.128 105 G CA 1.656 46.388 45.100 -0.612 0.000 0.774 105 G HN 0.590 nan 8.290 nan 0.000 0.543 106 Y N -1.184 118.852 120.300 -0.440 0.000 2.466 106 Y HA 0.298 4.848 4.550 0.000 0.000 0.272 106 Y C 1.141 176.894 175.900 -0.246 0.000 1.169 106 Y CA -1.441 56.476 58.100 -0.306 0.000 1.285 106 Y CB -0.178 38.247 38.460 -0.059 0.000 1.078 106 Y HN 0.169 nan 8.280 nan 0.000 0.523 107 F N -1.042 118.947 119.950 0.066 0.000 2.945 107 F HA -0.324 4.203 4.527 0.000 0.000 0.334 107 F C 1.702 177.427 175.800 -0.125 0.000 0.683 107 F CA 1.045 59.011 58.000 -0.057 0.000 1.044 107 F CB -1.812 37.138 39.000 -0.083 0.000 1.478 107 F HN 0.141 nan 8.300 nan 0.000 0.324 108 G N 0.204 109.022 108.800 0.029 0.000 2.141 108 G HA2 -0.293 3.667 3.960 0.000 0.000 0.242 108 G HA3 -0.293 3.667 3.960 0.000 0.000 0.242 108 G C 0.694 175.486 174.900 -0.180 0.000 0.982 108 G CA 0.430 45.489 45.100 -0.068 0.000 0.662 108 G HN 1.078 nan 8.290 nan 0.000 0.527 109 I N -4.217 116.214 120.570 -0.233 0.000 4.323 109 I HA 0.539 4.710 4.170 0.000 0.000 0.328 109 I C 0.690 176.523 176.117 -0.474 0.000 1.310 109 I CA -0.514 60.501 61.300 -0.475 0.000 1.186 109 I CB 0.457 37.942 38.000 -0.858 0.000 1.130 109 I HN 0.034 nan 8.210 nan 0.000 0.411 110 Y N 3.503 123.553 120.300 -0.418 0.000 2.328 110 Y HA 0.500 5.051 4.550 0.000 0.000 0.337 110 Y C -0.537 175.092 175.900 -0.451 0.000 1.008 110 Y CA -1.257 56.603 58.100 -0.399 0.000 1.129 110 Y CB 0.739 39.080 38.460 -0.198 0.000 1.185 110 Y HN 0.041 nan 8.280 nan 0.000 0.476 111 N N 8.483 126.584 118.700 -0.999 0.000 2.564 111 N HA 0.295 5.035 4.740 0.000 0.000 0.248 111 N C -2.427 172.520 175.510 -0.938 0.000 0.986 111 N CA -2.196 50.397 53.050 -0.762 0.000 0.921 111 N CB 1.937 40.151 38.487 -0.454 0.000 1.136 111 N HN 0.375 nan 8.380 nan 0.000 0.509 112 P HA -0.116 nan 4.420 nan 0.000 0.216 112 P C 1.605 178.694 177.300 -0.352 0.000 1.150 112 P CA 0.705 63.441 63.100 -0.608 0.000 0.837 112 P CB 0.492 31.968 31.700 -0.373 0.000 0.786 113 L N -0.701 120.351 121.223 -0.285 0.000 1.937 113 L HA -0.086 4.254 4.340 0.000 0.000 0.213 113 L C 1.191 177.962 176.870 -0.166 0.000 1.077 113 L CA 2.235 56.968 54.840 -0.178 0.000 0.758 113 L CB -2.366 39.608 42.059 -0.142 0.000 0.888 113 L HN 0.077 nan 8.230 nan 0.000 0.433 114 S N -0.390 115.207 115.700 -0.173 0.000 2.426 114 S HA 0.520 4.990 4.470 0.000 0.000 0.236 114 S C -2.558 171.943 174.600 -0.165 0.000 1.368 114 S CA -1.385 56.744 58.200 -0.117 0.000 1.154 114 S CB 0.846 64.017 63.200 -0.048 0.000 1.037 114 S HN 0.009 nan 8.310 nan 0.000 0.481 115 P HA 0.285 nan 4.420 nan 0.000 0.276 115 P C -0.862 176.376 177.300 -0.104 0.000 1.235 115 P CA -0.218 62.685 63.100 -0.328 0.000 0.772 115 P CB 0.008 31.538 31.700 -0.284 0.000 0.871 116 Y N 2.967 123.282 120.300 0.024 0.000 2.468 116 Y HA 0.743 5.293 4.550 0.000 0.000 0.342 116 Y C -2.525 173.490 175.900 0.192 0.000 1.021 116 Y CA -3.829 54.322 58.100 0.086 0.000 1.079 116 Y CB -0.105 38.401 38.460 0.076 0.000 1.226 116 Y HN 0.253 nan 8.280 nan 0.000 0.460 117 P HA 0.293 nan 4.420 nan 0.000 0.272 117 P C -1.109 176.448 177.300 0.428 0.000 1.230 117 P CA 0.235 63.471 63.100 0.226 0.000 0.788 117 P CB 0.924 32.710 31.700 0.144 0.000 0.949 118 F N -1.391 118.677 119.950 0.196 0.000 2.769 118 F HA 0.544 5.072 4.527 0.000 0.000 0.313 118 F C -2.238 173.651 175.800 0.149 0.000 1.146 118 F CA -1.270 56.861 58.000 0.218 0.000 0.934 118 F CB 0.475 39.663 39.000 0.314 0.000 1.283 118 F HN 0.072 nan 8.300 nan 0.000 0.443 119 V N 2.085 122.228 119.914 0.383 0.000 2.540 119 V HA 0.969 5.089 4.120 0.000 0.000 0.302 119 V C -0.361 175.970 176.094 0.395 0.000 1.035 119 V CA -0.165 62.288 62.300 0.254 0.000 0.873 119 V CB 1.087 32.997 31.823 0.145 0.000 0.992 119 V HN 1.369 nan 8.190 nan 0.000 0.428 120 A N 3.868 126.924 122.820 0.392 0.000 2.572 120 A HA 0.898 5.219 4.320 0.000 0.000 0.295 120 A C -1.474 176.268 177.584 0.263 0.000 1.072 120 A CA -0.575 51.664 52.037 0.337 0.000 0.691 120 A CB 2.186 21.398 19.000 0.352 0.000 1.291 120 A HN 0.631 nan 8.150 nan 0.000 0.404 121 V N 2.315 122.388 119.914 0.265 0.000 2.357 121 V HA 0.446 4.566 4.120 0.000 0.000 0.284 121 V C -0.079 176.000 176.094 -0.025 0.000 1.018 121 V CA -0.333 62.059 62.300 0.152 0.000 0.841 121 V CB 1.153 33.148 31.823 0.288 0.000 0.991 121 V HN 1.007 nan 8.190 nan 0.000 0.437 122 E N 4.055 124.128 120.200 -0.211 0.000 2.212 122 E HA 0.658 5.008 4.350 0.000 0.000 0.270 122 E C -1.580 174.675 176.600 -0.575 0.000 0.956 122 E CA -0.745 55.444 56.400 -0.351 0.000 0.825 122 E CB 1.858 31.379 29.700 -0.298 0.000 1.167 122 E HN 0.411 nan 8.360 nan 0.000 0.400 123 F N 1.453 121.372 119.950 -0.051 0.000 2.564 123 F HA 0.212 4.739 4.527 0.000 0.000 0.361 123 F C -0.282 175.561 175.800 0.072 0.000 1.161 123 F CA -0.918 57.161 58.000 0.132 0.000 1.198 123 F CB 1.090 40.115 39.000 0.042 0.000 1.424 123 F HN 0.441 nan 8.300 nan 0.000 0.517 124 D N 1.339 121.782 120.400 0.071 0.000 2.312 124 D HA 0.113 4.753 4.640 0.000 0.000 0.252 124 D C 1.120 177.390 176.300 -0.050 0.000 1.150 124 D CA 0.313 54.329 54.000 0.026 0.000 0.870 124 D CB 1.498 42.186 40.800 -0.187 0.000 1.153 124 D HN 0.557 nan 8.370 nan 0.000 0.457 125 T N 0.822 115.456 114.554 0.133 0.000 3.001 125 T HA 0.159 4.509 4.350 0.000 0.000 0.251 125 T C 0.487 175.258 174.700 0.119 0.000 1.040 125 T CA -0.371 61.790 62.100 0.102 0.000 0.985 125 T CB 0.020 69.015 68.868 0.210 0.000 1.011 125 T HN 0.230 nan 8.240 nan 0.000 0.509 126 F N 2.285 122.230 119.950 -0.008 0.000 2.482 126 F HA 0.614 5.141 4.527 0.000 0.000 0.331 126 F C 0.011 175.727 175.800 -0.141 0.000 1.115 126 F CA -1.726 56.235 58.000 -0.066 0.000 0.955 126 F CB 1.688 40.648 39.000 -0.066 0.000 1.136 126 F HN -0.149 nan 8.300 nan 0.000 0.452 127 R N 5.364 125.295 120.500 -0.948 0.000 2.248 127 R HA 0.257 4.597 4.340 0.000 0.000 0.337 127 R C -0.639 175.178 176.300 -0.805 0.000 1.106 127 R CA -0.077 55.615 56.100 -0.680 0.000 0.959 127 R CB -0.273 29.725 30.300 -0.503 0.000 1.075 127 R HN 0.819 nan 8.270 nan 0.000 0.480 128 N N 0.016 118.345 118.700 -0.618 0.000 2.364 128 N HA 0.009 4.749 4.740 0.000 0.000 0.264 128 N C 1.230 176.295 175.510 -0.741 0.000 1.263 128 N CA 0.177 52.746 53.050 -0.802 0.000 0.959 128 N CB 0.839 38.297 38.487 -1.716 0.000 1.204 128 N HN 0.533 nan 8.380 nan 0.000 0.550 129 T N -2.565 111.611 114.554 -0.629 0.000 2.881 129 T HA -0.169 4.181 4.350 0.000 0.000 0.270 129 T C 1.251 175.868 174.700 -0.138 0.000 1.068 129 T CA 1.185 63.123 62.100 -0.270 0.000 1.131 129 T CB -0.472 68.350 68.868 -0.076 0.000 0.871 129 T HN 0.796 nan 8.240 nan 0.000 0.479 130 W N 1.129 122.410 121.300 -0.032 0.000 3.290 130 W HA 0.537 5.197 4.660 0.000 0.000 0.287 130 W C -0.703 175.803 176.519 -0.022 0.000 1.288 130 W CA -1.226 56.103 57.345 -0.027 0.000 1.725 130 W CB -0.196 29.247 29.460 -0.028 0.000 1.103 130 W HN -0.110 nan 8.180 nan 0.000 0.670 131 D N 2.469 122.753 120.400 -0.192 0.000 2.229 131 D HA 0.289 4.929 4.640 0.000 0.000 0.249 131 D C -1.832 174.427 176.300 -0.069 0.000 1.027 131 D CA -1.754 52.212 54.000 -0.058 0.000 0.923 131 D CB 1.704 42.475 40.800 -0.049 0.000 1.174 131 D HN -0.139 nan 8.370 nan 0.000 0.443 132 P HA 0.216 nan 4.420 nan 0.000 0.306 132 P C -0.452 176.839 177.300 -0.015 0.000 1.309 132 P CA -0.338 62.703 63.100 -0.099 0.000 0.759 132 P CB 0.090 31.683 31.700 -0.179 0.000 1.314 133 Q N -0.120 119.676 119.800 -0.007 0.000 2.369 133 Q HA 0.269 4.609 4.340 0.000 0.000 0.295 133 Q C 0.337 176.404 176.000 0.112 0.000 1.075 133 Q CA 0.365 56.174 55.803 0.010 0.000 0.941 133 Q CB -1.103 27.629 28.738 -0.010 0.000 1.260 133 Q HN 0.487 nan 8.270 nan 0.000 0.417 134 I N -1.031 119.535 120.570 -0.007 0.000 2.750 134 I HA 0.837 5.008 4.170 0.000 0.000 0.308 134 I C -2.550 173.454 176.117 -0.188 0.000 1.016 134 I CA -3.062 58.179 61.300 -0.098 0.000 1.098 134 I CB 1.603 39.498 38.000 -0.175 0.000 1.279 134 I HN 0.455 nan 8.210 nan 0.000 0.454 135 P HA 0.410 nan 4.420 nan 0.000 0.276 135 P C -1.326 175.655 177.300 -0.532 0.000 1.252 135 P CA -0.112 62.638 63.100 -0.583 0.000 0.802 135 P CB 0.452 31.543 31.700 -1.016 0.000 1.035 136 H N -1.242 117.710 119.070 -0.198 0.000 3.046 136 H HA 0.499 5.055 4.556 0.000 0.000 0.361 136 H C -1.233 174.306 175.328 0.353 0.000 1.235 136 H CA -0.925 55.183 56.048 0.100 0.000 1.146 136 H CB 0.610 30.405 29.762 0.056 0.000 1.859 136 H HN 0.154 nan 8.280 nan 0.000 0.548 137 I N 1.311 122.191 120.570 0.516 0.000 2.440 137 I HA 0.520 4.690 4.170 0.000 0.000 0.294 137 I C 0.591 176.819 176.117 0.185 0.000 0.995 137 I CA -0.307 61.092 61.300 0.165 0.000 1.306 137 I CB 1.752 39.790 38.000 0.063 0.000 1.407 137 I HN 0.771 nan 8.210 nan 0.000 0.501 138 G N 5.660 114.497 108.800 0.061 0.000 2.659 138 G HA2 0.703 4.663 3.960 0.000 0.000 0.296 138 G HA3 0.703 4.663 3.960 0.000 0.000 0.296 138 G C -1.282 173.657 174.900 0.065 0.000 1.369 138 G CA -0.512 44.658 45.100 0.116 0.000 0.937 138 G HN 0.445 nan 8.290 nan 0.000 0.485 139 I N 1.776 122.399 120.570 0.089 0.000 2.339 139 I HA 0.280 4.450 4.170 0.000 0.000 0.290 139 I C -0.988 175.194 176.117 0.109 0.000 0.994 139 I CA -0.717 60.645 61.300 0.104 0.000 1.191 139 I CB 1.767 39.828 38.000 0.102 0.000 1.343 139 I HN 0.237 nan 8.210 nan 0.000 0.458 140 D N 6.638 127.126 120.400 0.146 0.000 2.278 140 D HA 0.441 5.081 4.640 0.000 0.000 0.245 140 D C -0.664 175.662 176.300 0.044 0.000 1.052 140 D CA -0.230 53.855 54.000 0.142 0.000 0.834 140 D CB 2.836 43.825 40.800 0.315 0.000 1.194 140 D HN 0.034 nan 8.370 nan 0.000 0.481 141 V N 3.372 123.216 119.914 -0.118 0.000 2.380 141 V HA 0.198 4.318 4.120 0.000 0.000 0.286 141 V C 0.358 176.172 176.094 -0.466 0.000 1.015 141 V CA -0.842 61.311 62.300 -0.245 0.000 0.834 141 V CB 1.057 32.811 31.823 -0.116 0.000 1.009 141 V HN 0.524 nan 8.190 nan 0.000 0.428 142 N N 1.632 119.751 118.700 -0.967 0.000 2.857 142 N HA -0.191 4.549 4.740 0.000 0.000 0.242 142 N C 0.220 175.351 175.510 -0.633 0.000 0.983 142 N CA 1.832 54.328 53.050 -0.924 0.000 0.934 142 N CB -0.646 37.631 38.487 -0.349 0.000 1.115 142 N HN 1.023 nan 8.380 nan 0.000 0.593 143 S N -2.196 113.175 115.700 -0.549 0.000 2.588 143 S HA 0.497 4.967 4.470 0.000 0.000 0.269 143 S C -0.013 174.546 174.600 -0.068 0.000 1.157 143 S CA -0.146 57.874 58.200 -0.300 0.000 0.824 143 S CB 1.618 64.622 63.200 -0.327 0.000 1.126 143 S HN -0.076 nan 8.310 nan 0.000 0.464 144 V N 1.889 121.669 119.914 -0.223 0.000 3.649 144 V HA 0.444 4.564 4.120 0.000 0.000 0.275 144 V C 0.013 176.051 176.094 -0.093 0.000 1.281 144 V CA 0.147 62.436 62.300 -0.018 0.000 1.143 144 V CB -0.741 31.063 31.823 -0.031 0.000 0.892 144 V HN 0.669 nan 8.190 nan 0.000 0.441 145 I N 1.616 122.047 120.570 -0.232 0.000 2.256 145 I HA 0.193 4.363 4.170 0.000 0.000 0.294 145 I C 0.702 176.817 176.117 -0.004 0.000 1.127 145 I CA -0.034 61.198 61.300 -0.113 0.000 1.247 145 I CB 0.416 38.308 38.000 -0.180 0.000 1.460 145 I HN 0.132 nan 8.210 nan 0.000 0.511 146 S N 3.089 118.839 115.700 0.083 0.000 2.561 146 S HA -0.073 4.397 4.470 0.000 0.000 0.294 146 S C 1.649 176.268 174.600 0.033 0.000 1.294 146 S CA 0.227 58.471 58.200 0.072 0.000 1.055 146 S CB 0.738 63.995 63.200 0.095 0.000 0.819 146 S HN 0.798 nan 8.310 nan 0.000 0.503 147 T N -0.325 114.246 114.554 0.029 0.000 2.942 147 T HA 0.150 4.500 4.350 0.000 0.000 0.265 147 T C 0.385 175.100 174.700 0.025 0.000 1.062 147 T CA 0.616 62.727 62.100 0.019 0.000 1.139 147 T CB -0.010 68.870 68.868 0.020 0.000 0.883 147 T HN 0.365 nan 8.240 nan 0.000 0.468 148 K N -0.089 120.334 120.400 0.037 0.000 2.502 148 K HA 0.717 5.037 4.320 0.000 0.000 0.257 148 K C -1.350 175.272 176.600 0.037 0.000 0.938 148 K CA -0.395 55.914 56.287 0.037 0.000 0.819 148 K CB 2.677 35.208 32.500 0.052 0.000 1.333 148 K HN 0.045 nan 8.250 nan 0.000 0.434 149 T N 0.814 115.381 114.554 0.023 0.000 2.916 149 T HA 0.652 5.003 4.350 0.000 0.000 0.305 149 T C -1.932 172.801 174.700 0.056 0.000 1.119 149 T CA -0.588 61.517 62.100 0.009 0.000 1.008 149 T CB 1.481 70.270 68.868 -0.132 0.000 1.129 149 T HN 0.260 nan 8.240 nan 0.000 0.480 150 V N 5.805 125.793 119.914 0.123 0.000 2.777 150 V HA 0.700 4.820 4.120 0.000 0.000 0.306 150 V C -2.590 173.645 176.094 0.236 0.000 1.112 150 V CA -2.217 60.184 62.300 0.168 0.000 0.917 150 V CB 2.649 34.590 31.823 0.197 0.000 1.018 150 V HN 0.697 nan 8.190 nan 0.000 0.426 151 P HA 0.452 nan 4.420 nan 0.000 0.276 151 P C -1.379 176.000 177.300 0.133 0.000 1.244 151 P CA -0.059 63.129 63.100 0.147 0.000 0.801 151 P CB 1.119 32.873 31.700 0.088 0.000 1.006 152 F N -2.339 117.528 119.950 -0.138 0.000 2.668 152 F HA 0.583 5.110 4.527 0.000 0.000 0.309 152 F C -1.294 174.387 175.800 -0.198 0.000 1.117 152 F CA -0.922 56.749 58.000 -0.549 0.000 0.951 152 F CB 0.821 39.250 39.000 -0.951 0.000 1.323 152 F HN 0.030 nan 8.300 nan 0.000 0.451 153 T N 4.050 118.658 114.554 0.091 0.000 2.749 153 T HA 0.472 4.822 4.350 0.000 0.000 0.287 153 T C -0.673 174.072 174.700 0.076 0.000 0.970 153 T CA -0.341 61.794 62.100 0.059 0.000 0.980 153 T CB 0.933 69.874 68.868 0.122 0.000 0.924 153 T HN 0.735 nan 8.240 nan 0.000 0.456 154 L N 3.589 124.801 121.223 -0.018 0.000 2.416 154 L HA 0.337 4.677 4.340 0.000 0.000 0.272 154 L C 0.158 176.805 176.870 -0.372 0.000 1.161 154 L CA -0.159 54.629 54.840 -0.088 0.000 0.845 154 L CB 0.595 42.732 42.059 0.131 0.000 1.119 154 L HN 0.479 nan 8.230 nan 0.000 0.464 155 D N 3.633 123.591 120.400 -0.737 0.000 2.468 155 D HA 0.058 4.698 4.640 0.000 0.000 0.218 155 D C -0.221 175.999 176.300 -0.133 0.000 1.155 155 D CA -0.183 53.570 54.000 -0.411 0.000 0.924 155 D CB -0.136 40.417 40.800 -0.412 0.000 1.029 155 D HN 0.450 nan 8.370 nan 0.000 0.515 156 N N 2.900 121.555 118.700 -0.076 0.000 2.386 156 N HA 0.052 4.793 4.740 0.000 0.000 0.273 156 N C 1.338 176.845 175.510 -0.005 0.000 1.331 156 N CA 1.489 54.527 53.050 -0.020 0.000 0.891 156 N CB 0.296 38.765 38.487 -0.029 0.000 1.139 156 N HN 0.723 nan 8.380 nan 0.000 0.487 157 G N 1.775 110.590 108.800 0.025 0.000 2.205 157 G HA2 -0.225 3.735 3.960 0.000 0.000 0.261 157 G HA3 -0.225 3.735 3.960 0.000 0.000 0.261 157 G C 0.589 175.514 174.900 0.043 0.000 0.980 157 G CA 0.432 45.547 45.100 0.025 0.000 0.632 157 G HN 0.892 nan 8.290 nan 0.000 0.533 158 G N -0.659 108.172 108.800 0.051 0.000 2.588 158 G HA2 0.593 4.553 3.960 0.000 0.000 0.281 158 G HA3 0.593 4.553 3.960 0.000 0.000 0.281 158 G C 0.113 175.073 174.900 0.101 0.000 1.236 158 G CA -0.576 44.565 45.100 0.068 0.000 0.969 158 G HN 0.633 nan 8.290 nan 0.000 0.504 159 I N 0.562 121.182 120.570 0.083 0.000 2.385 159 I HA 0.497 4.668 4.170 0.000 0.000 0.294 159 I C 0.502 176.593 176.117 -0.044 0.000 0.988 159 I CA -0.491 60.815 61.300 0.011 0.000 1.265 159 I CB 1.779 39.775 38.000 -0.007 0.000 1.388 159 I HN 0.481 nan 8.210 nan 0.000 0.480 160 A N 5.979 128.583 122.820 -0.361 0.000 2.355 160 A HA 0.651 4.971 4.320 0.000 0.000 0.317 160 A C -0.872 176.276 177.584 -0.727 0.000 1.094 160 A CA -0.757 50.817 52.037 -0.773 0.000 0.764 160 A CB 0.902 19.003 19.000 -1.497 0.000 1.230 160 A HN 0.687 nan 8.150 nan 0.000 0.448 161 N N 0.930 119.273 118.700 -0.595 0.000 2.392 161 N HA 0.540 5.280 4.740 0.000 0.000 0.283 161 N C -1.156 174.061 175.510 -0.488 0.000 1.003 161 N CA -0.169 52.622 53.050 -0.431 0.000 0.892 161 N CB 1.983 40.313 38.487 -0.262 0.000 1.193 161 N HN 0.329 nan 8.380 nan 0.000 0.487 162 V N 1.853 121.437 119.914 -0.550 0.000 2.680 162 V HA 0.524 4.645 4.120 0.000 0.000 0.309 162 V C -0.179 175.639 176.094 -0.459 0.000 1.052 162 V CA -0.762 61.200 62.300 -0.563 0.000 0.908 162 V CB 2.316 33.587 31.823 -0.920 0.000 1.001 162 V HN 0.281 nan 8.190 nan 0.000 0.431 163 V N 5.719 125.476 119.914 -0.261 0.000 2.525 163 V HA 0.540 4.660 4.120 0.000 0.000 0.299 163 V C -0.550 175.479 176.094 -0.110 0.000 1.034 163 V CA -0.300 61.898 62.300 -0.170 0.000 0.863 163 V CB 1.784 33.538 31.823 -0.116 0.000 0.999 163 V HN 0.687 nan 8.190 nan 0.000 0.423 164 I N 4.679 125.204 120.570 -0.075 0.000 2.406 164 I HA 0.559 4.729 4.170 0.000 0.000 0.290 164 I C -0.318 175.766 176.117 -0.056 0.000 0.999 164 I CA -0.559 60.739 61.300 -0.003 0.000 1.124 164 I CB 1.957 40.035 38.000 0.129 0.000 1.289 164 I HN 0.490 nan 8.210 nan 0.000 0.441 165 K N 5.287 125.518 120.400 -0.282 0.000 2.378 165 K HA 0.468 4.788 4.320 0.000 0.000 0.252 165 K C -1.916 174.389 176.600 -0.492 0.000 0.931 165 K CA -0.716 55.287 56.287 -0.475 0.000 0.794 165 K CB 2.273 34.321 32.500 -0.753 0.000 1.181 165 K HN 0.449 nan 8.250 nan 0.000 0.425 166 Y N 2.577 122.454 120.300 -0.706 0.000 2.338 166 Y HA 0.298 4.849 4.550 0.000 0.000 0.333 166 Y C -1.363 174.334 175.900 -0.339 0.000 0.968 166 Y CA -1.142 56.605 58.100 -0.589 0.000 1.123 166 Y CB 1.457 39.272 38.460 -1.075 0.000 1.165 166 Y HN 0.551 nan 8.280 nan 0.000 0.452 167 D N 4.645 124.627 120.400 -0.697 0.000 2.373 167 D HA 0.402 5.042 4.640 0.000 0.000 0.227 167 D C 0.656 176.478 176.300 -0.796 0.000 1.091 167 D CA 0.311 53.999 54.000 -0.519 0.000 0.840 167 D CB 1.780 42.441 40.800 -0.231 0.000 1.060 167 D HN 0.786 nan 8.370 nan 0.000 0.502 168 A N 2.990 125.469 122.820 -0.568 0.000 1.933 168 A HA -0.175 4.145 4.320 0.000 0.000 0.218 168 A C 2.128 179.590 177.584 -0.204 0.000 1.175 168 A CA 2.003 53.832 52.037 -0.347 0.000 0.628 168 A CB -0.544 18.423 19.000 -0.055 0.000 0.814 168 A HN 0.616 nan 8.150 nan 0.000 0.444 169 S N -0.353 115.249 115.700 -0.163 0.000 2.382 169 S HA -0.167 4.303 4.470 0.000 0.000 0.228 169 S C 1.767 176.303 174.600 -0.107 0.000 1.027 169 S CA 2.083 60.221 58.200 -0.103 0.000 0.991 169 S CB -1.041 62.109 63.200 -0.083 0.000 0.823 169 S HN 0.862 nan 8.310 nan 0.000 0.469 170 T N -2.397 112.066 114.554 -0.151 0.000 3.001 170 T HA 0.373 4.724 4.350 0.000 0.000 0.251 170 T C 0.544 175.175 174.700 -0.114 0.000 1.040 170 T CA 0.088 62.117 62.100 -0.118 0.000 0.985 170 T CB -0.459 68.339 68.868 -0.118 0.000 1.011 170 T HN 0.445 nan 8.240 nan 0.000 0.509 171 K N 0.454 120.735 120.400 -0.199 0.000 3.281 171 K HA -0.118 4.202 4.320 0.000 0.000 0.295 171 K C -0.485 176.128 176.600 0.023 0.000 1.233 171 K CA 0.497 56.730 56.287 -0.089 0.000 0.866 171 K CB -2.015 30.522 32.500 0.061 0.000 1.265 171 K HN 0.558 nan 8.250 nan 0.000 0.482 172 I N 1.617 122.125 120.570 -0.104 0.000 2.371 172 I HA 0.133 4.303 4.170 0.000 0.000 0.290 172 I C 0.069 176.322 176.117 0.228 0.000 1.028 172 I CA -0.819 60.511 61.300 0.050 0.000 1.345 172 I CB 0.748 38.725 38.000 -0.038 0.000 1.407 172 I HN -0.003 nan 8.210 nan 0.000 0.501 173 L N 8.624 130.048 121.223 0.334 0.000 2.294 173 L HA 0.420 4.761 4.340 0.000 0.000 0.283 173 L C -0.707 176.350 176.870 0.311 0.000 1.015 173 L CA 0.005 55.062 54.840 0.360 0.000 0.831 173 L CB 0.446 42.687 42.059 0.303 0.000 1.217 173 L HN 0.588 nan 8.230 nan 0.000 0.420 174 H N 3.281 122.399 119.070 0.081 0.000 2.538 174 H HA 0.760 5.316 4.556 0.000 0.000 0.353 174 H C -0.803 174.569 175.328 0.074 0.000 1.109 174 H CA -1.282 54.803 56.048 0.062 0.000 1.192 174 H CB 1.725 31.501 29.762 0.024 0.000 1.555 174 H HN 0.458 nan 8.280 nan 0.000 0.518 175 V N 2.020 122.027 119.914 0.155 0.000 2.680 175 V HA 0.732 4.852 4.120 0.000 0.000 0.309 175 V C -1.206 174.950 176.094 0.102 0.000 1.052 175 V CA -0.708 61.654 62.300 0.104 0.000 0.908 175 V CB 1.705 33.613 31.823 0.142 0.000 1.001 175 V HN 0.678 nan 8.190 nan 0.000 0.431 176 V N 6.101 126.047 119.914 0.052 0.000 2.540 176 V HA 0.619 4.739 4.120 0.000 0.000 0.302 176 V C -0.645 175.441 176.094 -0.014 0.000 1.035 176 V CA -0.538 61.782 62.300 0.032 0.000 0.873 176 V CB 1.505 33.325 31.823 -0.004 0.000 0.992 176 V HN 0.974 nan 8.190 nan 0.000 0.428 177 L N 6.159 127.385 121.223 0.004 0.000 2.349 177 L HA 0.829 5.169 4.340 0.000 0.000 0.278 177 L C -0.848 175.914 176.870 -0.180 0.000 0.996 177 L CA -0.075 54.687 54.840 -0.130 0.000 0.825 177 L CB 1.781 43.800 42.059 -0.068 0.000 1.243 177 L HN 0.454 nan 8.230 nan 0.000 0.412 178 V N 5.492 125.182 119.914 -0.373 0.000 2.588 178 V HA 0.481 4.601 4.120 0.000 0.000 0.304 178 V C -0.935 174.888 176.094 -0.451 0.000 1.042 178 V CA -0.329 61.797 62.300 -0.289 0.000 0.877 178 V CB 1.747 33.463 31.823 -0.179 0.000 0.996 178 V HN 0.529 nan 8.190 nan 0.000 0.425 179 F N 6.316 126.255 119.950 -0.018 0.000 2.307 179 F HA 0.417 4.944 4.527 0.000 0.000 0.369 179 F C -1.123 174.663 175.800 -0.023 0.000 1.076 179 F CA -2.317 55.669 58.000 -0.024 0.000 1.149 179 F CB 1.547 40.583 39.000 0.060 0.000 1.410 179 F HN 0.367 nan 8.300 nan 0.000 0.481 180 P HA -0.205 nan 4.420 nan 0.000 0.217 180 P C 1.358 178.695 177.300 0.062 0.000 1.151 180 P CA 1.470 64.597 63.100 0.044 0.000 0.849 180 P CB 0.340 32.043 31.700 0.005 0.000 0.787 181 S N -0.222 115.529 115.700 0.085 0.000 2.402 181 S HA -0.010 4.460 4.470 0.000 0.000 0.229 181 S C 1.975 176.612 174.600 0.060 0.000 1.021 181 S CA 0.928 59.164 58.200 0.060 0.000 0.974 181 S CB -0.667 62.565 63.200 0.054 0.000 0.800 181 S HN 0.176 nan 8.310 nan 0.000 0.484 182 L N 0.162 121.442 121.223 0.094 0.000 2.513 182 L HA 0.258 4.598 4.340 0.000 0.000 0.222 182 L C 1.785 178.700 176.870 0.075 0.000 1.096 182 L CA 0.424 55.312 54.840 0.079 0.000 0.857 182 L CB -0.406 41.708 42.059 0.091 0.000 1.026 182 L HN 0.482 nan 8.230 nan 0.000 0.469 183 G N 0.953 109.802 108.800 0.081 0.000 2.168 183 G HA2 -0.309 3.651 3.960 0.000 0.000 0.263 183 G HA3 -0.309 3.651 3.960 0.000 0.000 0.263 183 G C 0.460 175.376 174.900 0.025 0.000 0.977 183 G CA 0.569 45.694 45.100 0.041 0.000 0.659 183 G HN 0.414 nan 8.290 nan 0.000 0.533 184 T N -0.954 113.644 114.554 0.073 0.000 2.910 184 T HA 0.690 5.040 4.350 0.000 0.000 0.293 184 T C 0.191 174.812 174.700 -0.132 0.000 1.015 184 T CA -0.449 61.635 62.100 -0.027 0.000 1.094 184 T CB 2.151 71.073 68.868 0.089 0.000 0.968 184 T HN 0.560 nan 8.240 nan 0.000 0.521 185 I N 2.283 122.636 120.570 -0.363 0.000 2.498 185 I HA 0.418 4.588 4.170 0.000 0.000 0.290 185 I C -1.267 174.555 176.117 -0.491 0.000 1.032 185 I CA -1.147 59.974 61.300 -0.298 0.000 1.073 185 I CB 1.733 39.644 38.000 -0.149 0.000 1.251 185 I HN 0.647 nan 8.210 nan 0.000 0.426 186 Y N 3.074 123.406 120.300 0.054 0.000 2.425 186 Y HA 0.635 5.185 4.550 0.000 0.000 0.344 186 Y C 0.237 176.175 175.900 0.063 0.000 0.969 186 Y CA -0.787 57.367 58.100 0.091 0.000 1.052 186 Y CB 2.397 40.941 38.460 0.141 0.000 1.215 186 Y HN 0.393 nan 8.280 nan 0.000 0.451 187 T N 4.486 119.171 114.554 0.218 0.000 2.909 187 T HA 0.775 5.125 4.350 0.000 0.000 0.299 187 T C -1.694 173.098 174.700 0.153 0.000 1.073 187 T CA -0.537 61.654 62.100 0.152 0.000 0.999 187 T CB 0.944 69.870 68.868 0.097 0.000 1.098 187 T HN 0.683 nan 8.240 nan 0.000 0.477 188 I N 2.474 123.128 120.570 0.139 0.000 2.841 188 I HA 0.760 4.930 4.170 0.000 0.000 0.298 188 I C -1.801 174.394 176.117 0.129 0.000 1.304 188 I CA -0.624 60.752 61.300 0.125 0.000 1.019 188 I CB 1.833 39.908 38.000 0.126 0.000 1.282 188 I HN 0.916 nan 8.210 nan 0.000 0.432 189 A N 4.325 127.211 122.820 0.110 0.000 2.606 189 A HA 0.813 5.133 4.320 0.000 0.000 0.293 189 A C -1.956 175.685 177.584 0.095 0.000 1.082 189 A CA -0.376 51.734 52.037 0.121 0.000 0.685 189 A CB 2.042 21.100 19.000 0.098 0.000 1.284 189 A HN 0.719 nan 8.150 nan 0.000 0.408 190 D N -0.612 119.853 120.400 0.108 0.000 2.671 190 D HA 0.492 5.132 4.640 0.000 0.000 0.273 190 D C -1.404 174.958 176.300 0.103 0.000 1.264 190 D CA -0.331 53.721 54.000 0.087 0.000 0.788 190 D CB 1.182 42.032 40.800 0.082 0.000 1.324 190 D HN 0.483 nan 8.370 nan 0.000 0.424 191 I N 1.425 122.042 120.570 0.080 0.000 2.325 191 I HA 0.442 4.612 4.170 0.000 0.000 0.291 191 I C -0.502 175.677 176.117 0.102 0.000 1.019 191 I CA -0.639 60.715 61.300 0.089 0.000 1.302 191 I CB 1.301 39.331 38.000 0.050 0.000 1.401 191 I HN 0.062 nan 8.210 nan 0.000 0.485 192 V N 5.331 125.342 119.914 0.163 0.000 2.569 192 V HA 0.220 4.340 4.120 0.000 0.000 0.301 192 V C -0.545 175.635 176.094 0.143 0.000 1.044 192 V CA -0.672 61.699 62.300 0.117 0.000 0.874 192 V CB 2.153 34.024 31.823 0.080 0.000 1.002 192 V HN 0.621 nan 8.190 nan 0.000 0.424 193 D N 4.365 124.802 120.400 0.062 0.000 2.479 193 D HA 0.316 4.956 4.640 0.000 0.000 0.218 193 D C 1.115 177.398 176.300 -0.028 0.000 1.131 193 D CA -0.137 53.889 54.000 0.042 0.000 0.916 193 D CB 1.243 42.038 40.800 -0.008 0.000 1.022 193 D HN 0.466 nan 8.370 nan 0.000 0.515 194 L N 2.979 124.182 121.223 -0.033 0.000 2.042 194 L HA -0.177 4.164 4.340 0.000 0.000 0.210 194 L C 2.489 179.259 176.870 -0.168 0.000 1.076 194 L CA 1.042 55.839 54.840 -0.073 0.000 0.749 194 L CB -0.283 41.747 42.059 -0.048 0.000 0.893 194 L HN 0.351 nan 8.230 nan 0.000 0.432 195 K N -0.001 120.182 120.400 -0.362 0.000 2.209 195 K HA -0.255 4.065 4.320 0.000 0.000 0.204 195 K C 2.128 178.378 176.600 -0.585 0.000 1.048 195 K CA 1.376 57.123 56.287 -0.901 0.000 0.940 195 K CB 0.120 32.097 32.500 -0.872 0.000 0.729 195 K HN 0.134 nan 8.250 nan 0.000 0.451 196 Q N 0.204 119.836 119.800 -0.281 0.000 2.331 196 Q HA -0.046 4.294 4.340 0.000 0.000 0.203 196 Q C 1.609 177.561 176.000 -0.080 0.000 0.944 196 Q CA 0.946 56.652 55.803 -0.161 0.000 0.892 196 Q CB 0.533 29.208 28.738 -0.104 0.000 0.983 196 Q HN 0.286 nan 8.270 nan 0.000 0.482 197 V N -3.485 116.397 119.914 -0.054 0.000 3.455 197 V HA 0.403 4.524 4.120 0.000 0.000 0.250 197 V C 0.550 176.691 176.094 0.078 0.000 1.230 197 V CA -0.037 62.264 62.300 0.003 0.000 1.105 197 V CB 0.149 31.962 31.823 -0.017 0.000 0.850 197 V HN 0.050 nan 8.190 nan 0.000 0.461 198 L N 1.998 123.300 121.223 0.131 0.000 2.322 198 L HA 0.627 4.967 4.340 0.000 0.000 0.269 198 L C -2.389 174.775 176.870 0.490 0.000 1.012 198 L CA -2.149 52.843 54.840 0.254 0.000 0.815 198 L CB 2.237 44.443 42.059 0.244 0.000 1.295 198 L HN 0.042 nan 8.230 nan 0.000 0.438 199 P HA 0.142 nan 4.420 nan 0.000 0.276 199 P C -0.214 177.134 177.300 0.080 0.000 1.261 199 P CA -0.392 62.892 63.100 0.307 0.000 0.800 199 P CB 0.911 32.677 31.700 0.110 0.000 1.066 200 E N -0.368 119.447 120.200 -0.641 0.000 2.097 200 E HA -0.081 4.269 4.350 0.000 0.000 0.196 200 E C 0.304 176.650 176.600 -0.423 0.000 1.000 200 E CA 1.257 56.964 56.400 -1.156 0.000 0.804 200 E CB -0.125 28.953 29.700 -1.037 0.000 0.740 200 E HN 0.353 nan 8.360 nan 0.000 0.454 201 S N 0.039 115.607 115.700 -0.221 0.000 2.472 201 S HA 0.458 4.929 4.470 0.000 0.000 0.303 201 S C -0.361 174.214 174.600 -0.041 0.000 1.099 201 S CA -0.818 57.323 58.200 -0.099 0.000 1.077 201 S CB 1.937 65.082 63.200 -0.091 0.000 1.031 201 S HN 0.170 nan 8.310 nan 0.000 0.487 202 V N 1.100 121.000 119.914 -0.022 0.000 3.182 202 V HA 0.673 4.793 4.120 0.000 0.000 0.308 202 V C -1.094 174.954 176.094 -0.076 0.000 1.240 202 V CA -1.163 61.116 62.300 -0.035 0.000 1.063 202 V CB 1.781 33.598 31.823 -0.010 0.000 1.076 202 V HN 0.796 nan 8.190 nan 0.000 0.446 203 N N -0.414 118.203 118.700 -0.140 0.000 2.370 203 N HA 0.798 5.538 4.740 0.000 0.000 0.303 203 N C -1.042 174.240 175.510 -0.380 0.000 1.103 203 N CA -0.705 52.230 53.050 -0.192 0.000 0.848 203 N CB 2.330 40.705 38.487 -0.187 0.000 1.235 203 N HN 0.909 nan 8.380 nan 0.000 0.496 204 V N -1.250 118.444 119.914 -0.368 0.000 2.769 204 V HA 1.045 5.165 4.120 0.000 0.000 0.312 204 V C 0.349 176.161 176.094 -0.471 0.000 1.061 204 V CA -0.444 61.514 62.300 -0.571 0.000 0.931 204 V CB 1.036 32.573 31.823 -0.477 0.000 1.010 204 V HN 0.843 nan 8.190 nan 0.000 0.433 205 G N 1.861 110.115 108.800 -0.910 0.000 2.348 205 G HA2 0.584 4.544 3.960 0.000 0.000 0.296 205 G HA3 0.584 4.544 3.960 0.000 0.000 0.296 205 G C -1.970 172.404 174.900 -0.877 0.000 1.258 205 G CA -0.679 43.994 45.100 -0.712 0.000 0.868 205 G HN 0.711 nan 8.290 nan 0.000 0.488 206 F N -0.145 119.719 119.950 -0.143 0.000 2.598 206 F HA 0.888 5.415 4.527 0.000 0.000 0.327 206 F C 0.561 176.395 175.800 0.057 0.000 1.057 206 F CA -0.802 57.163 58.000 -0.058 0.000 0.957 206 F CB 2.566 41.379 39.000 -0.311 0.000 1.278 206 F HN 0.571 nan 8.300 nan 0.000 0.484 207 S N 0.364 116.143 115.700 0.131 0.000 2.537 207 S HA 0.892 5.362 4.470 0.000 0.000 0.271 207 S C -1.531 173.018 174.600 -0.084 0.000 1.148 207 S CA -0.230 57.942 58.200 -0.046 0.000 0.868 207 S CB 1.383 64.417 63.200 -0.278 0.000 1.115 207 S HN 1.153 nan 8.310 nan 0.000 0.461 208 A N 1.753 124.507 122.820 -0.109 0.000 2.602 208 A HA 1.036 5.357 4.320 0.000 0.000 0.290 208 A C -1.081 176.413 177.584 -0.150 0.000 1.114 208 A CA -0.201 51.697 52.037 -0.230 0.000 0.683 208 A CB 1.147 19.864 19.000 -0.472 0.000 1.281 208 A HN 1.913 nan 8.150 nan 0.000 0.416 209 A N -0.202 122.505 122.820 -0.189 0.000 2.589 209 A HA 0.856 5.176 4.320 0.000 0.000 0.296 209 A C -0.256 177.376 177.584 0.079 0.000 1.062 209 A CA 0.217 52.238 52.037 -0.027 0.000 0.686 209 A CB 0.878 19.876 19.000 -0.005 0.000 1.282 209 A HN 2.124 nan 8.150 nan 0.000 0.404 210 T N -0.774 113.853 114.554 0.122 0.000 2.937 210 T HA 0.717 5.067 4.350 0.000 0.000 0.283 210 T C 0.828 175.568 174.700 0.066 0.000 1.012 210 T CA -0.088 62.121 62.100 0.182 0.000 0.997 210 T CB 1.046 70.047 68.868 0.222 0.000 1.136 210 T HN 1.987 nan 8.240 nan 0.000 0.551 211 G N 0.488 109.343 108.800 0.091 0.000 2.163 211 G HA2 0.171 4.131 3.960 0.000 0.000 0.239 211 G HA3 0.171 4.131 3.960 0.000 0.000 0.239 211 G C -0.240 174.608 174.900 -0.087 0.000 1.148 211 G CA -0.074 45.032 45.100 0.010 0.000 0.880 211 G HN 0.944 nan 8.290 nan 0.000 0.466 212 D N 2.419 122.706 120.400 -0.190 0.000 2.350 212 D HA 0.276 4.916 4.640 0.000 0.000 0.249 212 D C -0.937 175.155 176.300 -0.347 0.000 1.119 212 D CA -1.514 52.329 54.000 -0.261 0.000 0.886 212 D CB 1.336 42.015 40.800 -0.202 0.000 1.195 212 D HN 0.074 nan 8.370 nan 0.000 0.437 213 P HA -0.194 nan 4.420 nan 0.000 0.216 213 P C 1.159 178.320 177.300 -0.232 0.000 1.150 213 P CA 1.235 63.862 63.100 -0.789 0.000 0.843 213 P CB -0.019 31.263 31.700 -0.697 0.000 0.787 214 S N -1.117 114.488 115.700 -0.159 0.000 2.465 214 S HA -0.083 4.387 4.470 0.000 0.000 0.241 214 S C 2.107 176.706 174.600 -0.002 0.000 1.000 214 S CA 1.288 59.455 58.200 -0.056 0.000 0.964 214 S CB -1.724 61.445 63.200 -0.053 0.000 0.763 214 S HN 0.236 nan 8.310 nan 0.000 0.512 215 G N 0.724 109.528 108.800 0.005 0.000 2.650 215 G HA2 0.084 4.044 3.960 0.000 0.000 0.214 215 G HA3 0.084 4.044 3.960 0.000 0.000 0.214 215 G C 0.586 175.581 174.900 0.158 0.000 1.136 215 G CA 0.030 45.169 45.100 0.065 0.000 0.789 215 G HN 0.394 nan 8.290 nan 0.000 0.536 216 K N -0.840 119.691 120.400 0.218 0.000 3.130 216 K HA -0.144 4.176 4.320 0.000 0.000 0.282 216 K C -0.281 176.441 176.600 0.204 0.000 1.145 216 K CA 0.990 57.428 56.287 0.252 0.000 0.831 216 K CB -1.150 31.428 32.500 0.131 0.000 1.226 216 K HN 0.421 nan 8.250 nan 0.000 0.478 217 Q N 0.260 120.217 119.800 0.263 0.000 2.363 217 Q HA 0.233 4.573 4.340 0.000 0.000 0.265 217 Q C 0.842 176.833 176.000 -0.014 0.000 1.032 217 Q CA -0.197 55.638 55.803 0.053 0.000 0.746 217 Q CB 1.683 30.439 28.738 0.030 0.000 1.237 217 Q HN 0.146 nan 8.270 nan 0.000 0.475 218 R N 2.126 122.363 120.500 -0.439 0.000 2.189 218 R HA -0.018 4.323 4.340 0.000 0.000 0.218 218 R C 0.697 176.750 176.300 -0.412 0.000 1.074 218 R CA 0.848 56.477 56.100 -0.785 0.000 0.991 218 R CB 0.507 30.210 30.300 -0.995 0.000 0.883 218 R HN 0.417 nan 8.270 nan 0.000 0.457 219 N N 0.581 119.072 118.700 -0.347 0.000 2.494 219 N HA -0.032 4.709 4.740 0.000 0.000 0.182 219 N C -0.067 175.456 175.510 0.021 0.000 1.076 219 N CA 0.616 53.483 53.050 -0.304 0.000 0.908 219 N CB 0.284 38.574 38.487 -0.328 0.000 0.967 219 N HN 0.121 nan 8.380 nan 0.000 0.449 220 A N 0.771 123.622 122.820 0.051 0.000 3.030 220 A HA 0.273 4.593 4.320 0.000 0.000 0.273 220 A C 0.542 178.258 177.584 0.221 0.000 1.841 220 A CA 0.275 52.416 52.037 0.174 0.000 1.479 220 A CB -0.515 18.613 19.000 0.214 0.000 1.048 220 A HN 0.087 nan 8.150 nan 0.000 0.612 221 T N 0.233 114.933 114.554 0.244 0.000 2.739 221 T HA 0.648 4.998 4.350 0.000 0.000 0.303 221 T C -1.458 173.339 174.700 0.162 0.000 1.389 221 T CA 0.022 62.263 62.100 0.234 0.000 1.001 221 T CB 1.295 70.324 68.868 0.269 0.000 1.436 221 T HN 0.864 nan 8.240 nan 0.000 0.500 222 E N -0.597 119.635 120.200 0.054 0.000 2.421 222 E HA 0.466 4.816 4.350 0.000 0.000 0.278 222 E C -1.284 175.160 176.600 -0.260 0.000 1.141 222 E CA -1.169 55.167 56.400 -0.105 0.000 0.880 222 E CB 0.398 30.023 29.700 -0.125 0.000 1.381 222 E HN 0.719 nan 8.360 nan 0.000 0.436 223 T N -1.626 112.760 114.554 -0.280 0.000 2.902 223 T HA 0.534 4.884 4.350 0.000 0.000 0.280 223 T C -0.460 173.949 174.700 -0.484 0.000 0.992 223 T CA -0.526 61.423 62.100 -0.252 0.000 1.015 223 T CB 0.641 69.449 68.868 -0.099 0.000 1.044 223 T HN 0.587 nan 8.240 nan 0.000 0.520 224 H N 0.072 119.149 119.070 0.012 0.000 2.538 224 H HA 0.343 4.900 4.556 0.000 0.000 0.239 224 H C -1.175 174.118 175.328 -0.059 0.000 1.401 224 H CA -0.830 55.202 56.048 -0.027 0.000 1.499 224 H CB 0.316 30.054 29.762 -0.041 0.000 1.624 224 H HN 0.562 nan 8.280 nan 0.000 0.524 225 D N 2.416 122.849 120.400 0.055 0.000 2.177 225 D HA 0.222 4.862 4.640 0.000 0.000 0.247 225 D C 0.211 176.522 176.300 0.017 0.000 1.063 225 D CA -0.432 53.577 54.000 0.014 0.000 0.867 225 D CB 2.119 42.944 40.800 0.040 0.000 1.168 225 D HN 0.306 nan 8.370 nan 0.000 0.445 226 I N 2.813 123.315 120.570 -0.113 0.000 2.339 226 I HA 0.068 4.238 4.170 0.000 0.000 0.290 226 I C 0.987 177.198 176.117 0.157 0.000 0.994 226 I CA -0.466 60.761 61.300 -0.122 0.000 1.191 226 I CB 1.615 39.252 38.000 -0.604 0.000 1.343 226 I HN 0.208 nan 8.210 nan 0.000 0.458 227 L N 4.524 125.900 121.223 0.255 0.000 2.298 227 L HA 0.118 4.458 4.340 0.000 0.000 0.209 227 L C 0.860 177.925 176.870 0.325 0.000 1.084 227 L CA 0.882 55.895 54.840 0.287 0.000 0.816 227 L CB -0.346 41.813 42.059 0.167 0.000 0.967 227 L HN 0.789 nan 8.230 nan 0.000 0.460 228 S N -3.317 112.604 115.700 0.370 0.000 2.587 228 S HA 0.558 5.028 4.470 0.000 0.000 0.269 228 S C -1.959 172.994 174.600 0.589 0.000 1.154 228 S CA -0.827 57.544 58.200 0.284 0.000 0.824 228 S CB 1.908 65.214 63.200 0.177 0.000 1.118 228 S HN 0.084 nan 8.310 nan 0.000 0.462 229 W N 1.786 123.303 121.300 0.360 0.000 4.020 229 W HA 0.620 5.280 4.660 0.000 0.000 0.293 229 W C -1.567 175.233 176.519 0.469 0.000 1.236 229 W CA -0.226 57.452 57.345 0.555 0.000 1.265 229 W CB 1.200 31.151 29.460 0.819 0.000 1.248 229 W HN 1.223 nan 8.180 nan 0.000 0.501 230 S N 4.637 120.452 115.700 0.193 0.000 2.542 230 S HA 0.885 5.355 4.470 0.000 0.000 0.293 230 S C -1.528 172.836 174.600 -0.394 0.000 1.089 230 S CA -0.614 57.453 58.200 -0.222 0.000 0.961 230 S CB 2.666 65.807 63.200 -0.099 0.000 1.062 230 S HN 0.603 nan 8.310 nan 0.000 0.483 231 F N 0.927 120.255 119.950 -1.037 0.000 2.588 231 F HA 0.761 5.288 4.527 0.000 0.000 0.310 231 F C -0.733 174.652 175.800 -0.692 0.000 1.082 231 F CA -0.165 57.268 58.000 -0.944 0.000 0.929 231 F CB 2.280 40.283 39.000 -1.662 0.000 1.254 231 F HN 0.812 nan 8.300 nan 0.000 0.455 232 S N 3.664 118.749 115.700 -1.026 0.000 2.652 232 S HA 0.816 5.286 4.470 0.000 0.000 0.273 232 S C -1.691 172.573 174.600 -0.560 0.000 1.172 232 S CA -0.095 57.751 58.200 -0.590 0.000 1.009 232 S CB 0.618 63.615 63.200 -0.338 0.000 1.094 232 S HN 1.195 nan 8.310 nan 0.000 0.471 233 A N 3.173 125.810 122.820 -0.306 0.000 2.365 233 A HA 0.901 5.221 4.320 0.000 0.000 0.318 233 A C -0.502 177.097 177.584 0.025 0.000 1.091 233 A CA -0.665 51.333 52.037 -0.066 0.000 0.763 233 A CB 1.903 20.966 19.000 0.106 0.000 1.248 233 A HN 0.719 nan 8.150 nan 0.000 0.442 234 S N 1.203 116.942 115.700 0.066 0.000 2.707 234 S HA 0.529 5.000 4.470 0.000 0.000 0.303 234 S C -1.102 173.553 174.600 0.092 0.000 1.132 234 S CA -0.315 57.920 58.200 0.058 0.000 1.046 234 S CB 0.979 64.192 63.200 0.022 0.000 1.004 234 S HN 0.651 nan 8.310 nan 0.000 0.483 235 L N 6.110 127.389 121.223 0.093 0.000 2.318 235 L HA 0.429 4.769 4.340 0.000 0.000 0.277 235 L C -1.508 175.407 176.870 0.076 0.000 1.008 235 L CA -2.413 52.491 54.840 0.107 0.000 0.846 235 L CB 1.809 43.942 42.059 0.123 0.000 1.220 235 L HN 0.427 nan 8.230 nan 0.000 0.423 236 P HA -0.192 nan 4.420 nan 0.000 0.219 236 P C 0.903 178.232 177.300 0.048 0.000 1.149 236 P CA 1.285 64.415 63.100 0.049 0.000 0.835 236 P CB -0.134 31.594 31.700 0.046 0.000 0.778 237 G N 0.000 108.835 108.800 0.059 0.000 5.446 237 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 237 G CA 0.000 45.131 45.100 0.051 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925