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 3kf8_1_C DATA FIRST_RESID 20 DATA SEQUENCE NHICLKTPFK NFYVIELFHQ APTFDKTIPL FISDINNSPN LYGIYNYIAD DATA SEQUENCE HLRHVVLVNN YPVNQINIFG KIVYEQYKEK EFNGVEESYV ILVISDFIGI DATA SEQUENCE DSKIRVRLSQ EQFKEVGLTL DKKNYGKIVE LEGEIYNWYD SINVSKKPDR DATA SEQUENCE ELKVSKITVL SHRPDGLHFE FEQWKKRMEF RKNNLVEPWV FIP 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 20 N HA 0.000 nan 4.740 nan 0.000 0.220 20 N C 0.000 175.611 175.510 0.169 0.000 1.280 20 N CA 0.000 53.136 53.050 0.144 0.000 0.885 20 N CB 0.000 38.523 38.487 0.061 0.000 1.341 21 H N 1.698 120.794 119.070 0.044 0.000 2.539 21 H HA 0.349 4.905 4.556 -0.000 0.000 0.269 21 H C 0.026 175.422 175.328 0.113 0.000 0.980 21 H CA 0.106 56.188 56.048 0.057 0.000 1.152 21 H CB 0.051 29.843 29.762 0.050 0.000 1.407 21 H HN 0.321 nan 8.280 nan 0.000 0.564 22 I N 1.164 121.550 120.570 -0.307 0.000 2.362 22 I HA 0.059 4.229 4.170 -0.000 0.000 0.289 22 I C 1.019 177.030 176.117 -0.177 0.000 0.994 22 I CA -0.663 60.443 61.300 -0.322 0.000 1.158 22 I CB 1.969 39.684 38.000 -0.476 0.000 1.315 22 I HN 0.140 nan 8.210 nan 0.000 0.451 23 C N 6.919 126.138 119.300 -0.136 0.000 2.508 23 C HA 0.166 4.626 4.460 -0.000 0.000 0.280 23 C C 0.747 175.636 174.990 -0.168 0.000 1.262 23 C CA 0.424 59.351 59.018 -0.152 0.000 1.706 23 C CB -0.162 27.425 27.740 -0.255 0.000 2.078 23 C HN 0.685 nan 8.230 nan 0.000 0.480 24 L N 1.403 122.540 121.223 -0.142 0.000 2.438 24 L HA 0.464 4.804 4.340 -0.000 0.000 0.270 24 L C -1.053 175.750 176.870 -0.111 0.000 0.972 24 L CA -0.447 54.349 54.840 -0.073 0.000 0.831 24 L CB 1.475 43.554 42.059 0.034 0.000 1.273 24 L HN 0.153 nan 8.230 nan 0.000 0.405 25 K N 2.249 122.571 120.400 -0.130 0.000 2.183 25 K HA 0.592 4.912 4.320 -0.000 0.000 0.274 25 K C -0.929 175.592 176.600 -0.131 0.000 1.009 25 K CA -0.031 56.148 56.287 -0.181 0.000 0.888 25 K CB 1.660 34.064 32.500 -0.160 0.000 1.078 25 K HN 0.534 nan 8.250 nan 0.000 0.459 26 T N 4.518 118.967 114.554 -0.176 0.000 2.896 26 T HA 0.350 4.699 4.350 -0.000 0.000 0.297 26 T C -2.080 172.495 174.700 -0.209 0.000 1.108 26 T CA -1.444 60.586 62.100 -0.118 0.000 1.004 26 T CB 1.618 70.461 68.868 -0.042 0.000 1.159 26 T HN 0.509 nan 8.240 nan 0.000 0.499 27 P HA 0.044 nan 4.420 nan 0.000 0.223 27 P C 0.801 177.713 177.300 -0.646 0.000 1.151 27 P CA 1.106 63.880 63.100 -0.542 0.000 0.787 27 P CB 0.046 31.294 31.700 -0.754 0.000 0.788 28 F N 0.746 120.634 119.950 -0.104 0.000 2.714 28 F HA 0.212 4.738 4.527 -0.000 0.000 0.294 28 F C 1.318 177.021 175.800 -0.160 0.000 1.120 28 F CA 0.099 58.038 58.000 -0.102 0.000 1.398 28 F CB 0.087 39.046 39.000 -0.068 0.000 1.120 28 F HN -0.057 nan 8.300 nan 0.000 0.589 29 K N -0.687 119.632 120.400 -0.135 0.000 2.703 29 K HA 0.244 4.564 4.320 -0.000 0.000 0.285 29 K C -1.962 174.323 176.600 -0.526 0.000 1.014 29 K CA -0.868 55.235 56.287 -0.307 0.000 0.858 29 K CB 0.762 33.054 32.500 -0.346 0.000 1.467 29 K HN -0.266 nan 8.250 nan 0.000 0.383 30 N N 1.040 119.356 118.700 -0.640 0.000 2.405 30 N HA 0.431 5.171 4.740 -0.000 0.000 0.299 30 N C -1.347 173.580 175.510 -0.972 0.000 1.075 30 N CA -0.393 52.163 53.050 -0.824 0.000 0.884 30 N CB 0.834 38.701 38.487 -1.033 0.000 1.194 30 N HN 0.412 nan 8.380 nan 0.000 0.491 31 F N 2.139 121.798 119.950 -0.485 0.000 2.313 31 F HA 0.317 4.844 4.527 -0.000 0.000 0.369 31 F C 0.228 175.867 175.800 -0.269 0.000 1.109 31 F CA -0.805 57.037 58.000 -0.264 0.000 1.132 31 F CB 0.309 39.164 39.000 -0.242 0.000 1.291 31 F HN 0.353 nan 8.300 nan 0.000 0.496 32 Y N 1.855 122.271 120.300 0.193 0.000 2.314 32 Y HA 0.312 4.862 4.550 -0.000 0.000 0.334 32 Y C 0.653 176.773 175.900 0.366 0.000 1.266 32 Y CA -1.116 57.048 58.100 0.106 0.000 1.391 32 Y CB 0.487 38.874 38.460 -0.121 0.000 1.306 32 Y HN 0.341 nan 8.280 nan 0.000 0.558 33 V N 1.689 121.793 119.914 0.318 0.000 2.999 33 V HA -0.086 4.034 4.120 -0.000 0.000 0.307 33 V C 1.281 177.352 176.094 -0.038 0.000 1.084 33 V CA -0.438 61.970 62.300 0.180 0.000 1.155 33 V CB 0.288 32.149 31.823 0.062 0.000 0.975 33 V HN 1.028 nan 8.190 nan 0.000 0.490 34 I N 0.738 121.055 120.570 -0.422 0.000 2.315 34 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 34 I C 2.255 178.029 176.117 -0.571 0.000 1.125 34 I CA 1.869 62.529 61.300 -1.068 0.000 1.392 34 I CB 0.108 37.632 38.000 -0.794 0.000 1.065 34 I HN 0.937 nan 8.210 nan 0.000 0.424 35 E N 0.596 120.657 120.200 -0.231 0.000 2.409 35 E HA -0.113 4.237 4.350 -0.000 0.000 0.198 35 E C 1.762 178.412 176.600 0.084 0.000 1.024 35 E CA 0.840 57.195 56.400 -0.074 0.000 0.861 35 E CB -0.101 29.571 29.700 -0.047 0.000 0.788 35 E HN 0.548 nan 8.360 nan 0.000 0.521 36 L N -0.772 120.483 121.223 0.053 0.000 2.554 36 L HA 0.119 4.459 4.340 -0.000 0.000 0.225 36 L C 1.101 178.098 176.870 0.212 0.000 1.104 36 L CA -0.243 54.592 54.840 -0.007 0.000 0.866 36 L CB -0.009 41.847 42.059 -0.338 0.000 1.047 36 L HN 0.062 nan 8.230 nan 0.000 0.468 37 F N 1.218 121.123 119.950 -0.074 0.000 2.115 37 F HA -0.288 4.239 4.527 -0.000 0.000 0.300 37 F C 2.918 178.351 175.800 -0.611 0.000 1.092 37 F CA 1.590 59.366 58.000 -0.374 0.000 1.245 37 F CB -1.177 37.433 39.000 -0.649 0.000 0.995 37 F HN 0.375 nan 8.300 nan 0.000 0.481 38 H N -0.119 118.789 119.070 -0.271 0.000 2.489 38 H HA -0.116 4.440 4.556 -0.000 0.000 0.295 38 H C 1.239 176.604 175.328 0.062 0.000 1.082 38 H CA 1.529 57.532 56.048 -0.074 0.000 1.295 38 H CB -0.880 28.911 29.762 0.049 0.000 1.380 38 H HN 0.403 nan 8.280 nan 0.000 0.548 39 Q N 0.602 120.099 119.800 -0.504 0.000 2.360 39 Q HA 0.373 4.713 4.340 -0.000 0.000 0.202 39 Q C 0.463 176.435 176.000 -0.047 0.000 0.915 39 Q CA 0.043 55.713 55.803 -0.221 0.000 0.943 39 Q CB 0.657 29.333 28.738 -0.104 0.000 1.064 39 Q HN 0.489 nan 8.270 nan 0.000 0.511 40 A N 1.922 124.548 122.820 -0.323 0.000 2.371 40 A HA 0.213 4.532 4.320 -0.000 0.000 0.257 40 A C -1.539 175.848 177.584 -0.328 0.000 1.089 40 A CA -1.211 50.327 52.037 -0.832 0.000 0.794 40 A CB 0.116 18.220 19.000 -1.494 0.000 1.029 40 A HN 0.030 nan 8.150 nan 0.000 0.488 41 P HA -0.107 nan 4.420 nan 0.000 0.226 41 P C 1.035 178.325 177.300 -0.017 0.000 1.153 41 P CA 1.779 64.845 63.100 -0.057 0.000 0.777 41 P CB -0.045 31.657 31.700 0.003 0.000 0.794 42 T N -5.407 109.129 114.554 -0.031 0.000 3.037 42 T HA 0.100 4.450 4.350 -0.000 0.000 0.251 42 T C 0.510 175.239 174.700 0.049 0.000 1.079 42 T CA -0.385 61.726 62.100 0.019 0.000 1.067 42 T CB -0.700 68.186 68.868 0.030 0.000 0.948 42 T HN -0.178 nan 8.240 nan 0.000 0.496 43 F N 3.411 123.290 119.950 -0.118 0.000 2.471 43 F HA 0.263 4.790 4.527 -0.000 0.000 0.353 43 F C 0.527 176.317 175.800 -0.016 0.000 1.113 43 F CA -0.518 57.442 58.000 -0.066 0.000 1.262 43 F CB 0.111 39.075 39.000 -0.061 0.000 1.146 43 F HN 0.193 nan 8.300 nan 0.000 0.578 44 D N 2.507 122.612 120.400 -0.491 0.000 2.751 44 D HA -0.274 4.366 4.640 -0.000 0.000 0.233 44 D C -0.277 175.949 176.300 -0.123 0.000 1.149 44 D CA 0.926 54.762 54.000 -0.274 0.000 0.682 44 D CB -0.691 40.062 40.800 -0.079 0.000 1.068 44 D HN 0.544 nan 8.370 nan 0.000 0.429 45 K N 0.190 120.515 120.400 -0.125 0.000 2.581 45 K HA 0.246 4.566 4.320 -0.000 0.000 0.249 45 K C -0.876 175.661 176.600 -0.104 0.000 0.966 45 K CA -0.471 55.770 56.287 -0.077 0.000 0.811 45 K CB 1.250 33.732 32.500 -0.030 0.000 1.223 45 K HN -0.213 nan 8.250 nan 0.000 0.438 46 T N 5.595 120.086 114.554 -0.105 0.000 2.765 46 T HA 0.165 4.515 4.350 -0.000 0.000 0.284 46 T C 0.356 174.944 174.700 -0.187 0.000 0.946 46 T CA -0.005 62.017 62.100 -0.129 0.000 1.185 46 T CB -0.714 68.090 68.868 -0.107 0.000 0.887 46 T HN 0.489 nan 8.240 nan 0.000 0.532 47 I N 1.927 122.348 120.570 -0.248 0.000 2.530 47 I HA 0.633 4.803 4.170 -0.000 0.000 0.297 47 I C -2.717 173.104 176.117 -0.493 0.000 1.011 47 I CA -3.507 57.502 61.300 -0.486 0.000 1.107 47 I CB 2.505 40.206 38.000 -0.499 0.000 1.285 47 I HN 0.203 nan 8.210 nan 0.000 0.436 48 P HA 0.320 nan 4.420 nan 0.000 0.280 48 P C -1.050 176.044 177.300 -0.343 0.000 1.300 48 P CA 0.110 62.954 63.100 -0.428 0.000 0.785 48 P CB 0.922 32.387 31.700 -0.392 0.000 0.874 49 L N 3.599 124.709 121.223 -0.189 0.000 2.286 49 L HA 0.533 4.873 4.340 -0.000 0.000 0.265 49 L C 0.555 177.388 176.870 -0.061 0.000 1.012 49 L CA -1.265 53.541 54.840 -0.057 0.000 0.818 49 L CB 0.968 43.039 42.059 0.020 0.000 1.337 49 L HN 0.165 nan 8.230 nan 0.000 0.438 50 F N 0.349 120.375 119.950 0.126 0.000 2.379 50 F HA 0.304 4.831 4.527 -0.000 0.000 0.332 50 F C 1.371 177.224 175.800 0.088 0.000 1.096 50 F CA -0.202 57.888 58.000 0.149 0.000 1.105 50 F CB 1.082 40.171 39.000 0.149 0.000 1.189 50 F HN 0.341 nan 8.300 nan 0.000 0.515 51 I N 0.622 121.334 120.570 0.238 0.000 2.286 51 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 51 I C 2.439 178.628 176.117 0.120 0.000 1.115 51 I CA 1.298 62.668 61.300 0.118 0.000 1.392 51 I CB -0.377 37.645 38.000 0.036 0.000 1.065 51 I HN 0.676 nan 8.210 nan 0.000 0.418 52 S N 0.612 116.397 115.700 0.143 0.000 2.383 52 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 52 S C 1.683 176.343 174.600 0.100 0.000 1.030 52 S CA 1.732 59.986 58.200 0.089 0.000 1.002 52 S CB -0.291 62.939 63.200 0.051 0.000 0.829 52 S HN 0.384 nan 8.310 nan 0.000 0.467 53 D N 0.808 121.299 120.400 0.152 0.000 2.219 53 D HA 0.012 4.652 4.640 -0.000 0.000 0.205 53 D C 1.813 178.193 176.300 0.133 0.000 0.970 53 D CA 0.838 54.925 54.000 0.145 0.000 0.851 53 D CB -0.179 40.742 40.800 0.201 0.000 0.943 53 D HN 0.481 nan 8.370 nan 0.000 0.488 54 I N 0.963 121.607 120.570 0.124 0.000 2.235 54 I HA -0.185 3.985 4.170 -0.000 0.000 0.241 54 I C 1.887 178.061 176.117 0.094 0.000 1.085 54 I CA 0.607 61.968 61.300 0.102 0.000 1.378 54 I CB -0.114 37.933 38.000 0.078 0.000 1.076 54 I HN -0.131 nan 8.210 nan 0.000 0.415 55 N N 0.995 119.743 118.700 0.081 0.000 2.453 55 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 55 N C 1.131 176.689 175.510 0.080 0.000 1.041 55 N CA 0.901 53.995 53.050 0.072 0.000 0.900 55 N CB -0.366 38.151 38.487 0.050 0.000 0.961 55 N HN 0.393 nan 8.380 nan 0.000 0.443 56 N N 0.538 119.287 118.700 0.082 0.000 2.336 56 N HA -0.003 4.737 4.740 -0.000 0.000 0.189 56 N C -0.224 175.345 175.510 0.097 0.000 1.113 56 N CA -0.038 53.059 53.050 0.078 0.000 0.858 56 N CB 0.413 38.937 38.487 0.061 0.000 0.970 56 N HN 0.170 nan 8.380 nan 0.000 0.471 57 S N 1.971 117.743 115.700 0.121 0.000 2.562 57 S HA 0.249 4.719 4.470 -0.000 0.000 0.281 57 S C -2.267 172.411 174.600 0.129 0.000 1.333 57 S CA -1.087 57.195 58.200 0.138 0.000 1.052 57 S CB 1.008 64.305 63.200 0.161 0.000 0.884 57 S HN 0.069 nan 8.310 nan 0.000 0.506 58 P HA 0.078 nan 4.420 nan 0.000 0.269 58 P C -0.684 176.590 177.300 -0.043 0.000 1.215 58 P CA -0.404 62.703 63.100 0.012 0.000 0.780 58 P CB 0.245 31.904 31.700 -0.069 0.000 0.898 59 N N 1.899 120.577 118.700 -0.035 0.000 2.416 59 N HA 0.027 4.767 4.740 -0.000 0.000 0.265 59 N C 1.361 176.655 175.510 -0.361 0.000 1.195 59 N CA -0.412 52.580 53.050 -0.096 0.000 0.943 59 N CB -0.081 38.458 38.487 0.086 0.000 1.115 59 N HN 0.332 nan 8.380 nan 0.000 0.481 60 L N 3.270 123.957 121.223 -0.893 0.000 2.349 60 L HA -0.208 4.132 4.340 -0.000 0.000 0.220 60 L C 1.111 177.737 176.870 -0.407 0.000 1.130 60 L CA 0.936 55.397 54.840 -0.633 0.000 0.791 60 L CB -0.431 41.131 42.059 -0.828 0.000 0.918 60 L HN 0.742 nan 8.230 nan 0.000 0.444 61 Y N -0.022 120.144 120.300 -0.224 0.000 2.352 61 Y HA -0.107 4.443 4.550 -0.000 0.000 0.292 61 Y C 2.561 178.407 175.900 -0.089 0.000 1.136 61 Y CA 1.022 59.068 58.100 -0.090 0.000 1.227 61 Y CB -0.490 37.953 38.460 -0.028 0.000 0.991 61 Y HN 0.144 nan 8.280 nan 0.000 0.545 62 G N -0.499 108.303 108.800 0.004 0.000 2.509 62 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 62 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 62 G C 1.400 176.215 174.900 -0.141 0.000 1.124 62 G CA 1.060 46.132 45.100 -0.047 0.000 0.776 62 G HN 0.429 nan 8.290 nan 0.000 0.547 63 I N -2.224 118.209 120.570 -0.228 0.000 3.443 63 I HA 0.179 4.349 4.170 -0.000 0.000 0.277 63 I C 1.347 177.187 176.117 -0.462 0.000 1.169 63 I CA 0.127 61.172 61.300 -0.425 0.000 1.419 63 I CB 0.396 37.955 38.000 -0.735 0.000 1.331 63 I HN 0.028 nan 8.210 nan 0.000 0.458 64 Y N 0.996 121.148 120.300 -0.247 0.000 2.457 64 Y HA 0.216 4.766 4.550 -0.000 0.000 0.263 64 Y C 1.025 176.775 175.900 -0.250 0.000 1.164 64 Y CA -0.296 57.659 58.100 -0.242 0.000 1.274 64 Y CB -0.506 37.793 38.460 -0.268 0.000 1.097 64 Y HN 0.220 nan 8.280 nan 0.000 0.523 65 N N -0.207 118.474 118.700 -0.032 0.000 1.191 65 N HA -0.425 4.315 4.740 -0.000 0.000 0.120 65 N C 1.107 176.699 175.510 0.136 0.000 0.826 65 N CA 2.102 55.190 53.050 0.063 0.000 0.876 65 N CB -1.277 37.215 38.487 0.007 0.000 1.050 65 N HN 0.310 nan 8.380 nan 0.000 0.603 66 Y N -0.551 119.852 120.300 0.172 0.000 2.403 66 Y HA 0.131 4.681 4.550 -0.000 0.000 0.291 66 Y C 1.988 177.932 175.900 0.072 0.000 1.143 66 Y CA 1.082 59.290 58.100 0.180 0.000 1.257 66 Y CB -0.354 38.175 38.460 0.114 0.000 0.984 66 Y HN 0.400 nan 8.280 nan 0.000 0.550 67 I N 1.642 122.002 120.570 -0.349 0.000 2.423 67 I HA -0.259 3.911 4.170 -0.000 0.000 0.254 67 I C 2.611 178.610 176.117 -0.198 0.000 1.151 67 I CA 1.145 62.333 61.300 -0.187 0.000 1.421 67 I CB -1.731 36.136 38.000 -0.222 0.000 1.079 67 I HN 0.480 nan 8.210 nan 0.000 0.431 68 A N 0.589 123.194 122.820 -0.358 0.000 2.131 68 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 68 A C 1.811 179.120 177.584 -0.457 0.000 1.158 68 A CA 1.566 53.215 52.037 -0.648 0.000 0.665 68 A CB -0.580 17.527 19.000 -1.488 0.000 0.795 68 A HN 0.347 nan 8.150 nan 0.000 0.460 69 D N -0.602 119.640 120.400 -0.263 0.000 2.263 69 D HA -0.108 4.532 4.640 -0.000 0.000 0.208 69 D C 0.943 177.084 176.300 -0.264 0.000 0.971 69 D CA 1.004 54.902 54.000 -0.171 0.000 0.867 69 D CB -0.250 40.404 40.800 -0.243 0.000 0.929 69 D HN 0.641 nan 8.370 nan 0.000 0.492 70 H N -0.790 118.289 119.070 0.015 0.000 2.549 70 H HA 0.257 4.813 4.556 -0.000 0.000 0.279 70 H C 1.207 176.588 175.328 0.088 0.000 1.018 70 H CA 0.076 56.151 56.048 0.045 0.000 1.175 70 H CB 0.713 30.474 29.762 -0.002 0.000 1.485 70 H HN 0.141 nan 8.280 nan 0.000 0.543 71 L N 0.065 121.334 121.223 0.076 0.000 3.069 71 L HA 0.195 4.535 4.340 -0.000 0.000 0.271 71 L C 1.625 178.565 176.870 0.117 0.000 1.201 71 L CA -0.116 54.751 54.840 0.044 0.000 1.015 71 L CB 0.458 42.433 42.059 -0.139 0.000 1.371 71 L HN -0.113 nan 8.230 nan 0.000 0.574 72 R N 0.685 121.253 120.500 0.114 0.000 2.200 72 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 72 R C 1.616 177.769 176.300 -0.244 0.000 1.127 72 R CA 1.069 57.064 56.100 -0.175 0.000 0.989 72 R CB -0.668 29.416 30.300 -0.360 0.000 0.869 72 R HN 0.606 nan 8.270 nan 0.000 0.459 73 H N -1.727 117.284 119.070 -0.098 0.000 2.520 73 H HA 0.310 4.866 4.556 -0.000 0.000 0.284 73 H C -0.271 175.073 175.328 0.027 0.000 1.037 73 H CA -0.321 55.700 56.048 -0.045 0.000 1.168 73 H CB -0.118 29.666 29.762 0.037 0.000 1.497 73 H HN -0.220 nan 8.280 nan 0.000 0.547 74 V N 1.898 121.687 119.914 -0.209 0.000 2.735 74 V HA 0.418 4.538 4.120 -0.000 0.000 0.310 74 V C -0.015 176.133 176.094 0.090 0.000 1.061 74 V CA -0.982 61.263 62.300 -0.091 0.000 0.913 74 V CB 2.188 33.983 31.823 -0.047 0.000 1.005 74 V HN 0.282 nan 8.190 nan 0.000 0.428 75 V N 2.381 122.352 119.914 0.095 0.000 2.735 75 V HA 0.681 4.801 4.120 -0.000 0.000 0.310 75 V C -0.784 175.386 176.094 0.126 0.000 1.061 75 V CA -0.852 61.537 62.300 0.149 0.000 0.913 75 V CB 1.962 33.859 31.823 0.122 0.000 1.005 75 V HN 0.671 nan 8.190 nan 0.000 0.428 76 L N 4.170 125.480 121.223 0.145 0.000 2.264 76 L HA 0.487 4.827 4.340 -0.000 0.000 0.287 76 L C -0.470 176.523 176.870 0.205 0.000 1.039 76 L CA -0.573 54.370 54.840 0.171 0.000 0.829 76 L CB 1.631 43.824 42.059 0.223 0.000 1.211 76 L HN 0.587 nan 8.230 nan 0.000 0.427 77 V N 5.492 125.537 119.914 0.217 0.000 2.334 77 V HA 0.203 4.323 4.120 -0.000 0.000 0.267 77 V C 0.771 177.043 176.094 0.295 0.000 1.040 77 V CA 0.086 62.519 62.300 0.223 0.000 0.866 77 V CB 0.625 32.563 31.823 0.192 0.000 1.019 77 V HN 1.006 nan 8.190 nan 0.000 0.468 78 N N 5.136 123.990 118.700 0.257 0.000 3.084 78 N HA -0.318 4.422 4.740 -0.000 0.000 0.197 78 N C 1.105 176.778 175.510 0.271 0.000 0.452 78 N CA 2.789 55.990 53.050 0.252 0.000 1.891 78 N CB -1.143 37.521 38.487 0.295 0.000 1.456 78 N HN 0.672 nan 8.380 nan 0.000 0.380 79 N N -1.687 117.178 118.700 0.275 0.000 2.317 79 N HA 0.073 4.813 4.740 -0.000 0.000 0.199 79 N C -0.579 175.043 175.510 0.187 0.000 1.145 79 N CA -0.143 52.986 53.050 0.132 0.000 0.882 79 N CB 0.647 39.077 38.487 -0.094 0.000 1.113 79 N HN 0.328 nan 8.380 nan 0.000 0.486 80 Y N 2.788 123.205 120.300 0.195 0.000 2.359 80 Y HA 0.300 4.850 4.550 -0.000 0.000 0.334 80 Y C -2.031 173.834 175.900 -0.057 0.000 1.058 80 Y CA -2.233 55.888 58.100 0.036 0.000 1.244 80 Y CB 0.432 38.884 38.460 -0.012 0.000 1.187 80 Y HN 0.094 nan 8.280 nan 0.000 0.510 81 P HA 0.162 nan 4.420 nan 0.000 0.276 81 P C -0.918 176.463 177.300 0.135 0.000 1.230 81 P CA -0.027 62.967 63.100 -0.177 0.000 0.776 81 P CB 1.692 32.907 31.700 -0.808 0.000 0.888 82 V N 4.037 124.032 119.914 0.135 0.000 2.623 82 V HA 0.303 4.423 4.120 -0.000 0.000 0.304 82 V C 0.847 176.920 176.094 -0.034 0.000 1.054 82 V CA -0.447 61.886 62.300 0.054 0.000 0.882 82 V CB 1.764 33.610 31.823 0.038 0.000 1.002 82 V HN 0.676 nan 8.190 nan 0.000 0.424 83 N N 2.006 120.578 118.700 -0.213 0.000 2.168 83 N HA 0.098 4.838 4.740 -0.000 0.000 0.216 83 N C -0.114 175.293 175.510 -0.172 0.000 1.259 83 N CA -0.276 52.638 53.050 -0.226 0.000 0.902 83 N CB 0.854 39.093 38.487 -0.414 0.000 1.079 83 N HN 0.524 nan 8.380 nan 0.000 0.507 84 Q N 1.228 120.916 119.800 -0.186 0.000 2.357 84 Q HA 0.494 4.834 4.340 -0.000 0.000 0.266 84 Q C -0.770 175.164 176.000 -0.109 0.000 1.021 84 Q CA -0.174 55.549 55.803 -0.134 0.000 0.784 84 Q CB 2.373 31.021 28.738 -0.150 0.000 1.243 84 Q HN 0.288 nan 8.270 nan 0.000 0.465 85 I N 1.957 122.478 120.570 -0.082 0.000 2.530 85 I HA 0.389 4.559 4.170 -0.000 0.000 0.297 85 I C 0.037 176.107 176.117 -0.078 0.000 1.011 85 I CA -0.784 60.470 61.300 -0.077 0.000 1.107 85 I CB 2.009 39.982 38.000 -0.044 0.000 1.285 85 I HN 0.363 nan 8.210 nan 0.000 0.436 86 N N 7.606 126.246 118.700 -0.101 0.000 2.354 86 N HA 0.627 5.367 4.740 -0.000 0.000 0.287 86 N C -1.364 174.102 175.510 -0.074 0.000 1.016 86 N CA -0.325 52.668 53.050 -0.095 0.000 0.871 86 N CB 1.832 40.236 38.487 -0.139 0.000 1.299 86 N HN 0.668 nan 8.380 nan 0.000 0.482 87 I N -0.391 120.162 120.570 -0.030 0.000 3.264 87 I HA 0.787 4.957 4.170 -0.000 0.000 0.315 87 I C -1.383 174.784 176.117 0.083 0.000 1.154 87 I CA -1.085 60.222 61.300 0.013 0.000 0.962 87 I CB 2.326 40.321 38.000 -0.008 0.000 1.265 87 I HN 0.391 nan 8.210 nan 0.000 0.463 88 F N 0.494 120.381 119.950 -0.104 0.000 2.686 88 F HA 0.984 5.511 4.527 -0.000 0.000 0.311 88 F C -0.525 175.226 175.800 -0.080 0.000 1.128 88 F CA -0.028 57.902 58.000 -0.117 0.000 0.946 88 F CB 1.727 40.623 39.000 -0.173 0.000 1.336 88 F HN 0.990 nan 8.300 nan 0.000 0.457 89 G N 1.848 110.210 108.800 -0.728 0.000 2.320 89 G HA2 0.312 4.272 3.960 -0.000 0.000 0.297 89 G HA3 0.312 4.272 3.960 -0.000 0.000 0.297 89 G C -2.339 172.394 174.900 -0.278 0.000 1.344 89 G CA -1.323 43.342 45.100 -0.726 0.000 0.851 89 G HN 0.785 nan 8.290 nan 0.000 0.567 90 K N -0.385 119.932 120.400 -0.138 0.000 2.098 90 K HA 0.576 4.896 4.320 -0.000 0.000 0.261 90 K C 0.020 176.550 176.600 -0.117 0.000 0.987 90 K CA -0.561 55.673 56.287 -0.087 0.000 0.916 90 K CB 1.713 34.212 32.500 -0.002 0.000 1.039 90 K HN 0.341 nan 8.250 nan 0.000 0.455 91 I N 3.128 123.612 120.570 -0.143 0.000 2.379 91 I HA -0.032 4.138 4.170 -0.000 0.000 0.290 91 I C 1.062 177.046 176.117 -0.223 0.000 1.063 91 I CA -0.142 61.097 61.300 -0.102 0.000 1.351 91 I CB 0.815 38.799 38.000 -0.026 0.000 1.410 91 I HN 0.465 nan 8.210 nan 0.000 0.505 92 V N 4.235 124.097 119.914 -0.087 0.000 3.578 92 V HA 0.303 4.423 4.120 -0.000 0.000 0.290 92 V C -0.323 175.992 176.094 0.368 0.000 1.376 92 V CA -0.106 62.201 62.300 0.012 0.000 1.083 92 V CB -0.585 31.289 31.823 0.084 0.000 0.911 92 V HN 0.707 nan 8.190 nan 0.000 0.433 93 Y N 1.215 121.575 120.300 0.100 0.000 2.522 93 Y HA 0.572 5.122 4.550 -0.000 0.000 0.326 93 Y C -1.600 174.322 175.900 0.036 0.000 1.198 93 Y CA -1.097 57.056 58.100 0.087 0.000 1.112 93 Y CB 1.352 39.840 38.460 0.047 0.000 1.342 93 Y HN 0.532 nan 8.280 nan 0.000 0.460 94 E N 4.648 124.323 120.200 -0.875 0.000 2.366 94 E HA 0.535 4.885 4.350 -0.000 0.000 0.278 94 E C -1.964 174.012 176.600 -1.040 0.000 0.923 94 E CA -1.216 54.751 56.400 -0.722 0.000 0.761 94 E CB 3.195 32.737 29.700 -0.262 0.000 1.231 94 E HN 0.588 nan 8.360 nan 0.000 0.443 95 Q N 1.953 121.330 119.800 -0.706 0.000 2.315 95 Q HA 0.303 4.643 4.340 -0.000 0.000 0.273 95 Q C -1.895 173.926 176.000 -0.297 0.000 1.053 95 Q CA -0.735 54.724 55.803 -0.574 0.000 0.817 95 Q CB 2.142 30.696 28.738 -0.305 0.000 1.326 95 Q HN 0.702 nan 8.270 nan 0.000 0.423 96 Y N 2.402 122.531 120.300 -0.285 0.000 2.369 96 Y HA 0.436 4.986 4.550 0.000 0.000 0.337 96 Y C -0.062 175.649 175.900 -0.315 0.000 0.961 96 Y CA -0.966 56.952 58.100 -0.305 0.000 1.186 96 Y CB 1.245 39.570 38.460 -0.226 0.000 1.139 96 Y HN 0.199 nan 8.280 nan 0.000 0.494 97 K N 3.134 123.331 120.400 -0.339 0.000 2.203 97 K HA 0.484 4.804 4.320 -0.000 0.000 0.251 97 K C -1.010 175.328 176.600 -0.437 0.000 0.944 97 K CA -0.995 55.006 56.287 -0.476 0.000 0.829 97 K CB 1.821 33.816 32.500 -0.842 0.000 1.125 97 K HN 0.602 nan 8.250 nan 0.000 0.430 98 E N 1.880 121.942 120.200 -0.230 0.000 2.528 98 E HA 0.130 4.480 4.350 -0.000 0.000 0.277 98 E C -1.011 175.566 176.600 -0.038 0.000 0.980 98 E CA -0.313 56.015 56.400 -0.119 0.000 0.796 98 E CB 1.349 30.999 29.700 -0.085 0.000 1.427 98 E HN 0.281 nan 8.360 nan 0.000 0.394 99 K N 2.009 122.425 120.400 0.027 0.000 2.577 99 K HA 0.046 4.366 4.320 -0.000 0.000 0.210 99 K C -0.123 176.524 176.600 0.079 0.000 1.048 99 K CA -0.096 56.240 56.287 0.081 0.000 1.188 99 K CB 0.136 32.724 32.500 0.147 0.000 0.910 99 K HN 0.549 nan 8.250 nan 0.000 0.483 100 E N 1.298 121.494 120.200 -0.005 0.000 2.413 100 E HA 0.007 4.357 4.350 -0.000 0.000 0.263 100 E C -0.438 176.141 176.600 -0.035 0.000 1.015 100 E CA -0.189 56.137 56.400 -0.123 0.000 0.916 100 E CB 0.136 29.752 29.700 -0.140 0.000 0.947 100 E HN 0.024 nan 8.360 nan 0.000 0.440 101 F N 0.045 120.004 119.950 0.015 0.000 2.546 101 F HA 0.368 4.895 4.527 -0.000 0.000 0.320 101 F C -0.153 175.652 175.800 0.008 0.000 1.076 101 F CA -2.163 55.844 58.000 0.011 0.000 0.928 101 F CB 0.592 39.599 39.000 0.011 0.000 1.189 101 F HN 0.384 nan 8.300 nan 0.000 0.465 102 N N 1.693 120.545 118.700 0.252 0.000 2.292 102 N HA 0.327 5.067 4.740 -0.000 0.000 0.284 102 N C 0.670 176.307 175.510 0.211 0.000 1.387 102 N CA 1.836 54.980 53.050 0.158 0.000 0.961 102 N CB -0.221 38.339 38.487 0.121 0.000 1.356 102 N HN 1.103 nan 8.380 nan 0.000 0.491 103 G N 1.131 109.984 108.800 0.089 0.000 3.532 103 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.196 103 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.196 103 G C -0.824 174.051 174.900 -0.042 0.000 2.074 103 G CA -0.058 45.096 45.100 0.090 0.000 1.323 103 G HN 0.450 nan 8.290 nan 0.000 0.439 104 V N 2.692 122.447 119.914 -0.264 0.000 2.349 104 V HA 0.607 4.727 4.120 -0.000 0.000 0.284 104 V C 0.055 175.656 176.094 -0.821 0.000 1.014 104 V CA -0.670 61.358 62.300 -0.455 0.000 0.826 104 V CB 1.235 32.917 31.823 -0.236 0.000 1.009 104 V HN 0.483 nan 8.190 nan 0.000 0.431 105 E N 2.938 122.888 120.200 -0.417 0.000 2.435 105 E HA 0.313 4.662 4.350 -0.000 0.000 0.254 105 E C 0.567 177.007 176.600 -0.267 0.000 1.289 105 E CA 0.044 56.249 56.400 -0.326 0.000 0.983 105 E CB 0.346 29.946 29.700 -0.167 0.000 1.010 105 E HN 0.897 nan 8.360 nan 0.000 0.509 106 E N -1.699 118.417 120.200 -0.140 0.000 3.686 106 E HA 0.108 4.458 4.350 -0.000 0.000 0.219 106 E C -1.303 175.343 176.600 0.075 0.000 1.076 106 E CA -0.336 56.050 56.400 -0.022 0.000 1.439 106 E CB -0.499 29.201 29.700 0.000 0.000 1.193 106 E HN 0.237 nan 8.360 nan 0.000 0.382 107 S N 0.989 116.697 115.700 0.014 0.000 2.474 107 S HA 0.522 4.992 4.470 -0.000 0.000 0.276 107 S C -0.147 174.476 174.600 0.038 0.000 1.227 107 S CA -0.559 57.628 58.200 -0.022 0.000 1.050 107 S CB -0.259 62.897 63.200 -0.074 0.000 0.939 107 S HN 0.427 nan 8.310 nan 0.000 0.490 108 Y N 0.475 120.746 120.300 -0.047 0.000 2.630 108 Y HA 0.866 5.416 4.550 -0.000 0.000 0.337 108 Y C -1.080 174.772 175.900 -0.080 0.000 1.051 108 Y CA -1.766 56.301 58.100 -0.055 0.000 1.121 108 Y CB 0.784 39.225 38.460 -0.032 0.000 1.299 108 Y HN 0.383 nan 8.280 nan 0.000 0.498 109 V N 3.652 123.591 119.914 0.043 0.000 2.495 109 V HA 0.367 4.487 4.120 -0.000 0.000 0.298 109 V C -0.591 175.520 176.094 0.028 0.000 1.031 109 V CA -0.777 61.450 62.300 -0.122 0.000 0.871 109 V CB 1.559 33.109 31.823 -0.456 0.000 0.988 109 V HN 0.585 nan 8.190 nan 0.000 0.432 110 I N 6.021 126.585 120.570 -0.010 0.000 2.354 110 I HA 0.545 4.715 4.170 -0.000 0.000 0.292 110 I C -0.276 175.819 176.117 -0.038 0.000 0.989 110 I CA -0.214 61.117 61.300 0.052 0.000 1.188 110 I CB 1.522 39.586 38.000 0.106 0.000 1.342 110 I HN 0.425 nan 8.210 nan 0.000 0.457 111 L N 6.191 127.426 121.223 0.021 0.000 2.333 111 L HA 0.697 5.037 4.340 -0.000 0.000 0.263 111 L C -0.752 176.177 176.870 0.098 0.000 1.014 111 L CA -1.042 53.813 54.840 0.024 0.000 0.820 111 L CB 2.607 44.687 42.059 0.034 0.000 1.352 111 L HN 0.095 nan 8.230 nan 0.000 0.421 112 V N 2.810 122.804 119.914 0.133 0.000 2.483 112 V HA 0.499 4.619 4.120 -0.000 0.000 0.297 112 V C -0.336 175.783 176.094 0.041 0.000 1.027 112 V CA -0.436 61.930 62.300 0.110 0.000 0.855 112 V CB 1.908 33.828 31.823 0.161 0.000 0.995 112 V HN 0.600 nan 8.190 nan 0.000 0.424 113 I N 1.978 122.538 120.570 -0.017 0.000 2.603 113 I HA 0.918 5.088 4.170 -0.000 0.000 0.300 113 I C -0.351 175.677 176.117 -0.149 0.000 1.017 113 I CA -0.200 61.053 61.300 -0.079 0.000 1.098 113 I CB 2.354 40.303 38.000 -0.085 0.000 1.279 113 I HN 0.537 nan 8.210 nan 0.000 0.437 114 S N 2.610 118.173 115.700 -0.228 0.000 2.568 114 S HA 0.401 4.871 4.470 -0.000 0.000 0.293 114 S C -0.081 174.312 174.600 -0.345 0.000 1.089 114 S CA -0.498 57.467 58.200 -0.392 0.000 0.945 114 S CB 1.851 64.572 63.200 -0.798 0.000 1.077 114 S HN 0.822 nan 8.310 nan 0.000 0.485 115 D N 1.456 121.697 120.400 -0.264 0.000 2.277 115 D HA 0.233 4.873 4.640 -0.000 0.000 0.209 115 D C 0.127 176.668 176.300 0.402 0.000 0.970 115 D CA 0.371 54.377 54.000 0.010 0.000 0.874 115 D CB -0.110 40.774 40.800 0.141 0.000 0.982 115 D HN 0.636 nan 8.370 nan 0.000 0.504 116 F N -0.660 119.360 119.950 0.117 0.000 2.840 116 F HA -0.227 4.300 4.527 -0.000 0.000 0.310 116 F C -0.078 175.742 175.800 0.034 0.000 0.688 116 F CA 0.209 58.268 58.000 0.098 0.000 1.286 116 F CB -1.569 37.524 39.000 0.154 0.000 1.612 116 F HN -0.059 nan 8.300 nan 0.000 0.335 117 I N 0.100 120.748 120.570 0.130 0.000 2.478 117 I HA 0.657 4.827 4.170 -0.000 0.000 0.287 117 I C 0.494 176.591 176.117 -0.035 0.000 1.042 117 I CA -0.132 61.161 61.300 -0.011 0.000 1.067 117 I CB 1.593 39.517 38.000 -0.128 0.000 1.233 117 I HN 0.233 nan 8.210 nan 0.000 0.431 118 G N 5.683 114.448 108.800 -0.057 0.000 2.661 118 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.685 118 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.685 118 G C -0.720 174.164 174.900 -0.026 0.000 1.298 118 G CA -1.051 44.018 45.100 -0.052 0.000 0.855 118 G HN 0.557 nan 8.290 nan 0.000 0.560 119 I N 1.302 121.860 120.570 -0.020 0.000 2.496 119 I HA 0.217 4.387 4.170 -0.000 0.000 0.285 119 I C 0.126 176.239 176.117 -0.007 0.000 1.080 119 I CA 0.407 61.700 61.300 -0.012 0.000 1.404 119 I CB 0.601 38.597 38.000 -0.006 0.000 1.403 119 I HN 0.603 nan 8.210 nan 0.000 0.539 120 D N 4.097 124.488 120.400 -0.015 0.000 2.956 120 D HA -0.132 4.508 4.640 -0.000 0.000 0.240 120 D C 0.597 176.883 176.300 -0.024 0.000 1.141 120 D CA 1.051 55.040 54.000 -0.019 0.000 0.820 120 D CB -0.732 40.069 40.800 0.002 0.000 0.988 120 D HN 0.721 nan 8.370 nan 0.000 0.417 121 S N -0.918 114.746 115.700 -0.060 0.000 2.618 121 S HA 0.198 4.668 4.470 -0.000 0.000 0.242 121 S C 0.483 174.998 174.600 -0.140 0.000 0.972 121 S CA -0.376 57.781 58.200 -0.072 0.000 1.004 121 S CB 0.756 63.907 63.200 -0.081 0.000 0.778 121 S HN 0.228 nan 8.310 nan 0.000 0.459 122 K N 1.001 121.335 120.400 -0.110 0.000 2.316 122 K HA 0.686 5.006 4.320 -0.000 0.000 0.251 122 K C -1.341 175.230 176.600 -0.048 0.000 0.934 122 K CA -0.688 55.532 56.287 -0.112 0.000 0.802 122 K CB 2.242 34.674 32.500 -0.113 0.000 1.171 122 K HN 0.309 nan 8.250 nan 0.000 0.426 123 I N 1.016 121.567 120.570 -0.032 0.000 2.752 123 I HA 0.282 4.452 4.170 -0.000 0.000 0.295 123 I C -1.105 175.029 176.117 0.029 0.000 1.219 123 I CA -0.858 60.446 61.300 0.008 0.000 1.030 123 I CB 2.091 40.100 38.000 0.014 0.000 1.259 123 I HN 0.545 nan 8.210 nan 0.000 0.423 124 R N 5.497 126.033 120.500 0.059 0.000 2.441 124 R HA 0.698 5.038 4.340 -0.000 0.000 0.284 124 R C -1.763 174.590 176.300 0.088 0.000 1.070 124 R CA -0.290 55.861 56.100 0.085 0.000 1.047 124 R CB 1.437 31.797 30.300 0.100 0.000 1.016 124 R HN 0.500 nan 8.270 nan 0.000 0.477 125 V N 4.146 124.111 119.914 0.085 0.000 2.876 125 V HA 0.502 4.622 4.120 -0.000 0.000 0.312 125 V C -0.805 175.338 176.094 0.082 0.000 1.085 125 V CA -0.845 61.499 62.300 0.073 0.000 0.945 125 V CB 2.165 34.019 31.823 0.052 0.000 1.017 125 V HN 0.795 nan 8.190 nan 0.000 0.428 126 R N 4.555 125.099 120.500 0.073 0.000 2.628 126 R HA 0.894 5.234 4.340 -0.000 0.000 0.288 126 R C -1.776 174.559 176.300 0.058 0.000 0.980 126 R CA -0.482 55.664 56.100 0.077 0.000 0.891 126 R CB 1.823 32.149 30.300 0.043 0.000 1.188 126 R HN 0.761 nan 8.270 nan 0.000 0.450 127 L N 0.125 121.396 121.223 0.079 0.000 2.568 127 L HA 0.637 4.977 4.340 -0.000 0.000 0.257 127 L C -0.762 176.165 176.870 0.095 0.000 1.024 127 L CA -1.079 53.804 54.840 0.072 0.000 0.854 127 L CB 2.091 44.202 42.059 0.086 0.000 1.460 127 L HN 0.718 nan 8.230 nan 0.000 0.409 128 S N -0.282 115.467 115.700 0.082 0.000 2.601 128 S HA 0.259 4.729 4.470 -0.000 0.000 0.271 128 S C 0.600 175.246 174.600 0.075 0.000 1.305 128 S CA -0.352 57.899 58.200 0.085 0.000 1.022 128 S CB 1.482 64.716 63.200 0.056 0.000 0.940 128 S HN 0.863 nan 8.310 nan 0.000 0.525 129 Q N 0.503 120.324 119.800 0.036 0.000 2.181 129 Q HA -0.178 4.162 4.340 -0.000 0.000 0.205 129 Q C 1.534 177.587 176.000 0.087 0.000 0.980 129 Q CA 1.840 57.656 55.803 0.021 0.000 0.862 129 Q CB -0.188 28.514 28.738 -0.061 0.000 0.905 129 Q HN 0.778 nan 8.270 nan 0.000 0.429 130 E N 0.628 120.859 120.200 0.051 0.000 2.072 130 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 130 E C 1.829 178.460 176.600 0.051 0.000 0.985 130 E CA 1.028 57.449 56.400 0.036 0.000 0.801 130 E CB -0.102 29.607 29.700 0.015 0.000 0.750 130 E HN 0.332 nan 8.360 nan 0.000 0.452 131 Q N -0.745 119.097 119.800 0.070 0.000 2.084 131 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 131 Q C 1.947 178.008 176.000 0.102 0.000 0.978 131 Q CA 1.200 57.044 55.803 0.069 0.000 0.844 131 Q CB -0.237 28.545 28.738 0.074 0.000 0.898 131 Q HN 0.246 nan 8.270 nan 0.000 0.426 132 F N 1.572 121.501 119.950 -0.034 0.000 2.075 132 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 132 F C 1.959 177.730 175.800 -0.049 0.000 1.113 132 F CA 1.571 59.544 58.000 -0.045 0.000 1.218 132 F CB -0.003 38.955 39.000 -0.070 0.000 0.984 132 F HN -0.136 nan 8.300 nan 0.000 0.472 133 K N -0.021 120.388 120.400 0.015 0.000 2.026 133 K HA -0.256 4.064 4.320 -0.000 0.000 0.208 133 K C 2.100 178.643 176.600 -0.095 0.000 1.048 133 K CA 1.722 57.959 56.287 -0.083 0.000 0.929 133 K CB -0.489 31.999 32.500 -0.020 0.000 0.713 133 K HN 0.392 nan 8.250 nan 0.000 0.439 134 E N 1.149 121.319 120.200 -0.050 0.000 2.147 134 E HA -0.194 4.156 4.350 -0.000 0.000 0.199 134 E C 1.496 178.061 176.600 -0.058 0.000 1.005 134 E CA 1.633 58.007 56.400 -0.044 0.000 0.810 134 E CB 0.070 29.757 29.700 -0.022 0.000 0.736 134 E HN 0.242 nan 8.360 nan 0.000 0.460 135 V N -3.082 116.781 119.914 -0.085 0.000 3.646 135 V HA 0.396 4.516 4.120 -0.000 0.000 0.277 135 V C 1.160 177.226 176.094 -0.047 0.000 1.274 135 V CA 0.498 62.753 62.300 -0.076 0.000 1.164 135 V CB -0.115 31.648 31.823 -0.100 0.000 0.926 135 V HN 0.341 nan 8.190 nan 0.000 0.442 136 G N 0.428 109.178 108.800 -0.084 0.000 2.134 136 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.209 136 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.209 136 G C -0.226 174.623 174.900 -0.086 0.000 0.993 136 G CA 0.095 45.169 45.100 -0.044 0.000 0.669 136 G HN 0.539 nan 8.290 nan 0.000 0.519 137 L N 2.337 123.358 121.223 -0.337 0.000 2.264 137 L HA 0.511 4.850 4.340 -0.000 0.000 0.289 137 L C 0.993 177.579 176.870 -0.473 0.000 1.044 137 L CA -0.458 54.038 54.840 -0.574 0.000 0.807 137 L CB 1.386 42.609 42.059 -1.394 0.000 1.192 137 L HN 0.290 nan 8.230 nan 0.000 0.425 138 T N 0.977 115.426 114.554 -0.175 0.000 2.889 138 T HA 0.387 4.737 4.350 -0.000 0.000 0.291 138 T C 0.324 175.100 174.700 0.126 0.000 0.995 138 T CA -0.744 61.339 62.100 -0.028 0.000 1.092 138 T CB 1.137 70.010 68.868 0.010 0.000 0.954 138 T HN 0.359 nan 8.240 nan 0.000 0.506 139 L N 3.532 124.794 121.223 0.064 0.000 2.437 139 L HA 0.221 4.561 4.340 -0.000 0.000 0.243 139 L C 0.437 177.437 176.870 0.217 0.000 1.346 139 L CA -0.202 54.583 54.840 -0.091 0.000 1.233 139 L CB -0.603 41.215 42.059 -0.402 0.000 1.436 139 L HN 0.822 nan 8.230 nan 0.000 0.416 140 D N -0.428 120.177 120.400 0.342 0.000 2.636 140 D HA -0.002 4.638 4.640 -0.000 0.000 0.270 140 D C 0.397 176.825 176.300 0.214 0.000 1.430 140 D CA -0.431 53.721 54.000 0.254 0.000 0.796 140 D CB 0.313 41.195 40.800 0.137 0.000 1.117 140 D HN -0.022 nan 8.370 nan 0.000 0.480 141 K N 0.614 121.176 120.400 0.270 0.000 3.088 141 K HA -0.218 4.102 4.320 -0.000 0.000 0.273 141 K C 0.003 176.673 176.600 0.116 0.000 1.111 141 K CA 0.611 56.948 56.287 0.083 0.000 0.803 141 K CB -2.051 30.419 32.500 -0.050 0.000 1.226 141 K HN 0.458 nan 8.250 nan 0.000 0.485 142 K N 0.089 120.586 120.400 0.161 0.000 2.618 142 K HA 0.144 4.464 4.320 -0.000 0.000 0.207 142 K C 0.349 177.044 176.600 0.158 0.000 1.058 142 K CA -0.100 56.271 56.287 0.139 0.000 1.086 142 K CB 0.199 32.763 32.500 0.107 0.000 0.827 142 K HN 0.197 nan 8.250 nan 0.000 0.481 143 N N 0.122 118.935 118.700 0.188 0.000 2.230 143 N HA -0.018 4.722 4.740 -0.000 0.000 0.202 143 N C -0.428 175.167 175.510 0.142 0.000 1.119 143 N CA -0.347 52.798 53.050 0.158 0.000 0.851 143 N CB 0.177 38.778 38.487 0.189 0.000 0.990 143 N HN 0.189 nan 8.380 nan 0.000 0.497 144 Y N 1.100 121.446 120.300 0.076 0.000 2.712 144 Y HA 0.172 4.722 4.550 -0.000 0.000 0.333 144 Y C 1.625 177.565 175.900 0.068 0.000 1.225 144 Y CA 1.281 59.426 58.100 0.075 0.000 1.499 144 Y CB 0.159 38.663 38.460 0.073 0.000 1.288 144 Y HN 0.279 nan 8.280 nan 0.000 0.575 145 G N 3.891 112.418 108.800 -0.455 0.000 2.241 145 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 145 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 145 G C 0.290 175.125 174.900 -0.107 0.000 0.998 145 G CA 0.100 45.069 45.100 -0.218 0.000 0.621 145 G HN 0.586 nan 8.290 nan 0.000 0.519 146 K N 0.695 121.045 120.400 -0.083 0.000 2.401 146 K HA 0.411 4.730 4.320 -0.000 0.000 0.278 146 K C 0.453 176.980 176.600 -0.123 0.000 1.018 146 K CA 0.065 56.296 56.287 -0.093 0.000 0.981 146 K CB 0.739 33.180 32.500 -0.098 0.000 0.933 146 K HN 0.358 nan 8.250 nan 0.000 0.477 147 I N 3.846 124.331 120.570 -0.142 0.000 2.342 147 I HA 0.144 4.314 4.170 -0.000 0.000 0.291 147 I C 0.163 176.186 176.117 -0.157 0.000 1.010 147 I CA -0.717 60.508 61.300 -0.124 0.000 1.308 147 I CB 1.057 38.994 38.000 -0.104 0.000 1.400 147 I HN 0.301 nan 8.210 nan 0.000 0.488 148 V N 2.209 122.065 119.914 -0.097 0.000 3.102 148 V HA 0.658 4.778 4.120 -0.000 0.000 0.312 148 V C -0.872 175.212 176.094 -0.017 0.000 1.135 148 V CA -0.715 61.528 62.300 -0.094 0.000 1.022 148 V CB 2.063 33.835 31.823 -0.084 0.000 1.056 148 V HN 0.829 nan 8.190 nan 0.000 0.436 149 E N 1.394 121.575 120.200 -0.033 0.000 2.234 149 E HA 0.755 5.105 4.350 -0.000 0.000 0.266 149 E C -1.742 174.845 176.600 -0.021 0.000 0.877 149 E CA -0.755 55.647 56.400 0.002 0.000 0.758 149 E CB 2.059 31.737 29.700 -0.036 0.000 1.170 149 E HN 0.815 nan 8.360 nan 0.000 0.415 150 L N 2.552 123.769 121.223 -0.011 0.000 2.333 150 L HA 0.620 4.960 4.340 -0.000 0.000 0.263 150 L C -0.477 176.376 176.870 -0.028 0.000 1.014 150 L CA -0.929 53.900 54.840 -0.018 0.000 0.820 150 L CB 2.224 44.279 42.059 -0.007 0.000 1.352 150 L HN 0.544 nan 8.230 nan 0.000 0.421 151 E N 0.214 120.396 120.200 -0.029 0.000 2.340 151 E HA 0.777 5.127 4.350 -0.000 0.000 0.273 151 E C -0.720 175.863 176.600 -0.028 0.000 0.891 151 E CA -0.783 55.593 56.400 -0.039 0.000 0.757 151 E CB 3.048 32.719 29.700 -0.048 0.000 1.231 151 E HN 0.801 nan 8.360 nan 0.000 0.439 152 G N 1.373 110.154 108.800 -0.031 0.000 2.320 152 G HA2 0.184 4.144 3.960 -0.000 0.000 0.296 152 G HA3 0.184 4.144 3.960 -0.000 0.000 0.296 152 G C -1.439 173.448 174.900 -0.023 0.000 1.306 152 G CA -0.808 44.279 45.100 -0.021 0.000 0.836 152 G HN 0.394 nan 8.290 nan 0.000 0.517 153 E N -0.952 119.242 120.200 -0.010 0.000 2.232 153 E HA 0.670 5.020 4.350 -0.000 0.000 0.265 153 E C -0.755 175.855 176.600 0.017 0.000 1.001 153 E CA -0.729 55.670 56.400 -0.001 0.000 0.870 153 E CB 2.872 32.580 29.700 0.013 0.000 1.175 153 E HN 0.449 nan 8.360 nan 0.000 0.407 154 I N 1.143 121.726 120.570 0.023 0.000 2.689 154 I HA 0.359 4.529 4.170 -0.000 0.000 0.299 154 I C -1.739 174.388 176.117 0.018 0.000 1.059 154 I CA -0.910 60.401 61.300 0.018 0.000 1.055 154 I CB 1.434 39.427 38.000 -0.011 0.000 1.243 154 I HN 0.520 nan 8.210 nan 0.000 0.425 155 Y N 6.846 127.053 120.300 -0.156 0.000 2.376 155 Y HA 0.512 5.062 4.550 -0.000 0.000 0.340 155 Y C -1.089 174.527 175.900 -0.474 0.000 0.965 155 Y CA -0.719 57.181 58.100 -0.334 0.000 1.078 155 Y CB 1.359 39.535 38.460 -0.474 0.000 1.193 155 Y HN 0.472 nan 8.280 nan 0.000 0.452 156 N N 5.489 123.386 118.700 -1.339 0.000 2.372 156 N HA 0.117 4.857 4.740 -0.000 0.000 0.285 156 N C -1.051 173.760 175.510 -1.165 0.000 1.008 156 N CA -0.453 51.932 53.050 -1.107 0.000 0.880 156 N CB 1.431 39.037 38.487 -1.468 0.000 1.239 156 N HN 0.756 nan 8.380 nan 0.000 0.484 157 W N 2.850 123.895 121.300 -0.425 0.000 1.694 157 W HA 0.198 4.858 4.660 0.000 0.000 0.425 157 W C -0.236 176.263 176.519 -0.034 0.000 0.615 157 W CA -0.477 56.793 57.345 -0.125 0.000 2.237 157 W CB -0.478 29.003 29.460 0.036 0.000 1.478 157 W HN 0.474 nan 8.180 nan 0.000 0.427 158 Y N 1.158 121.549 120.300 0.150 0.000 2.717 158 Y HA -0.117 4.433 4.550 -0.000 0.000 0.330 158 Y C 1.224 177.307 175.900 0.306 0.000 1.217 158 Y CA 0.296 58.541 58.100 0.240 0.000 1.506 158 Y CB 0.481 39.075 38.460 0.223 0.000 1.268 158 Y HN -0.008 nan 8.280 nan 0.000 0.561 159 D N 2.123 122.751 120.400 0.379 0.000 2.316 159 D HA 0.031 4.671 4.640 -0.000 0.000 0.245 159 D C 0.675 176.931 176.300 -0.073 0.000 1.171 159 D CA -0.060 54.023 54.000 0.139 0.000 0.856 159 D CB 1.171 42.039 40.800 0.114 0.000 1.090 159 D HN 0.612 nan 8.370 nan 0.000 0.476 160 S N 2.961 118.374 115.700 -0.478 0.000 2.562 160 S HA 0.026 4.496 4.470 -0.000 0.000 0.221 160 S C 1.726 176.144 174.600 -0.303 0.000 0.975 160 S CA 0.067 57.756 58.200 -0.852 0.000 0.918 160 S CB 0.029 62.545 63.200 -1.139 0.000 0.772 160 S HN 0.588 nan 8.310 nan 0.000 0.531 161 I N 0.968 121.445 120.570 -0.154 0.000 3.039 161 I HA 0.147 4.317 4.170 -0.000 0.000 0.270 161 I C 0.045 176.146 176.117 -0.027 0.000 1.150 161 I CA 0.117 61.375 61.300 -0.071 0.000 1.448 161 I CB 0.085 38.056 38.000 -0.049 0.000 1.197 161 I HN 0.172 nan 8.210 nan 0.000 0.450 162 N N 1.445 120.140 118.700 -0.007 0.000 3.091 162 N HA 0.149 4.889 4.740 -0.000 0.000 0.255 162 N C 0.900 176.434 175.510 0.040 0.000 1.204 162 N CA 0.001 53.062 53.050 0.018 0.000 0.990 162 N CB 1.829 40.331 38.487 0.025 0.000 1.260 162 N HN -0.053 nan 8.380 nan 0.000 0.502 163 V N 0.809 120.744 119.914 0.037 0.000 2.660 163 V HA -0.220 3.900 4.120 -0.000 0.000 0.257 163 V C 2.015 178.144 176.094 0.058 0.000 1.088 163 V CA 2.222 64.560 62.300 0.063 0.000 1.106 163 V CB -0.396 31.457 31.823 0.050 0.000 0.686 163 V HN 0.628 nan 8.190 nan 0.000 0.481 164 S N -2.007 113.720 115.700 0.045 0.000 2.539 164 S HA 0.144 4.614 4.470 -0.000 0.000 0.221 164 S C 0.753 175.385 174.600 0.054 0.000 0.987 164 S CA -0.274 57.949 58.200 0.039 0.000 0.929 164 S CB -0.002 63.213 63.200 0.025 0.000 0.832 164 S HN 0.553 nan 8.310 nan 0.000 0.492 165 K N 1.981 122.422 120.400 0.068 0.000 2.350 165 K HA 0.215 4.534 4.320 -0.000 0.000 0.279 165 K C -0.513 176.153 176.600 0.110 0.000 1.027 165 K CA -0.434 55.898 56.287 0.076 0.000 0.969 165 K CB 0.414 32.956 32.500 0.070 0.000 0.954 165 K HN -0.113 nan 8.250 nan 0.000 0.474 166 K N 4.932 125.390 120.400 0.095 0.000 2.401 166 K HA 0.137 4.457 4.320 -0.000 0.000 0.278 166 K C -2.198 174.482 176.600 0.133 0.000 1.018 166 K CA -1.407 54.949 56.287 0.113 0.000 0.981 166 K CB 0.600 33.147 32.500 0.078 0.000 0.933 166 K HN 0.460 nan 8.250 nan 0.000 0.477 167 P HA 0.163 nan 4.420 nan 0.000 0.281 167 P C -0.955 176.421 177.300 0.126 0.000 1.264 167 P CA -0.564 62.630 63.100 0.156 0.000 0.824 167 P CB 0.971 32.731 31.700 0.099 0.000 1.092 168 D N 0.489 120.996 120.400 0.178 0.000 2.264 168 D HA 0.269 4.909 4.640 -0.000 0.000 0.249 168 D C -0.379 176.139 176.300 0.363 0.000 1.070 168 D CA -0.146 53.956 54.000 0.170 0.000 0.912 168 D CB 0.648 41.458 40.800 0.017 0.000 1.193 168 D HN 0.233 nan 8.370 nan 0.000 0.427 169 R N 1.830 122.506 120.500 0.294 0.000 2.808 169 R HA 0.594 4.933 4.340 -0.000 0.000 0.272 169 R C -0.850 175.657 176.300 0.346 0.000 0.995 169 R CA -1.018 55.262 56.100 0.300 0.000 0.917 169 R CB 2.001 32.358 30.300 0.095 0.000 1.217 169 R HN 0.465 nan 8.270 nan 0.000 0.471 170 E N 1.738 122.132 120.200 0.323 0.000 2.321 170 E HA 0.217 4.567 4.350 -0.000 0.000 0.281 170 E C -1.828 174.862 176.600 0.150 0.000 0.910 170 E CA -0.783 55.777 56.400 0.266 0.000 0.770 170 E CB 2.049 31.992 29.700 0.405 0.000 1.225 170 E HN 0.333 nan 8.360 nan 0.000 0.417 171 L N 3.983 125.266 121.223 0.101 0.000 2.276 171 L HA 0.431 4.771 4.340 -0.000 0.000 0.286 171 L C -0.685 176.216 176.870 0.052 0.000 1.061 171 L CA -0.307 54.569 54.840 0.060 0.000 0.807 171 L CB 0.785 42.867 42.059 0.039 0.000 1.177 171 L HN 0.329 nan 8.230 nan 0.000 0.429 172 K N 4.436 124.857 120.400 0.035 0.000 2.263 172 K HA 0.347 4.666 4.320 -0.000 0.000 0.282 172 K C -1.186 175.420 176.600 0.010 0.000 1.089 172 K CA -0.356 55.941 56.287 0.016 0.000 0.907 172 K CB 0.378 32.878 32.500 0.000 0.000 1.148 172 K HN 0.456 nan 8.250 nan 0.000 0.470 173 V N 4.376 124.299 119.914 0.016 0.000 2.521 173 V HA 0.026 4.146 4.120 -0.000 0.000 0.286 173 V C 1.159 177.256 176.094 0.005 0.000 1.034 173 V CA 0.672 62.980 62.300 0.013 0.000 1.045 173 V CB 0.895 32.736 31.823 0.028 0.000 0.974 173 V HN 0.985 nan 8.190 nan 0.000 0.480 174 S N 2.871 118.569 115.700 -0.004 0.000 2.520 174 S HA 0.276 4.746 4.470 -0.000 0.000 0.219 174 S C 0.357 174.951 174.600 -0.009 0.000 1.028 174 S CA -0.243 57.952 58.200 -0.008 0.000 0.921 174 S CB 0.284 63.475 63.200 -0.016 0.000 0.844 174 S HN 0.689 nan 8.310 nan 0.000 0.495 175 K N 0.309 120.703 120.400 -0.010 0.000 2.561 175 K HA 0.584 4.904 4.320 -0.000 0.000 0.254 175 K C -2.227 174.364 176.600 -0.015 0.000 0.942 175 K CA -0.711 55.567 56.287 -0.015 0.000 0.818 175 K CB 2.049 34.534 32.500 -0.025 0.000 1.306 175 K HN 0.330 nan 8.250 nan 0.000 0.435 176 I N 2.245 122.806 120.570 -0.015 0.000 2.647 176 I HA 0.539 4.709 4.170 -0.000 0.000 0.295 176 I C -1.572 174.517 176.117 -0.046 0.000 1.078 176 I CA -0.264 61.023 61.300 -0.021 0.000 1.048 176 I CB 2.488 40.490 38.000 0.004 0.000 1.239 176 I HN 0.633 nan 8.210 nan 0.000 0.421 177 T N 5.852 120.365 114.554 -0.069 0.000 2.916 177 T HA 0.382 4.732 4.350 -0.000 0.000 0.298 177 T C -0.929 173.682 174.700 -0.148 0.000 1.031 177 T CA -0.436 61.606 62.100 -0.097 0.000 0.993 177 T CB 1.996 70.808 68.868 -0.093 0.000 1.045 177 T HN 0.276 nan 8.240 nan 0.000 0.454 178 V N 4.596 124.390 119.914 -0.199 0.000 2.353 178 V HA 0.198 4.318 4.120 -0.000 0.000 0.264 178 V C 1.320 177.205 176.094 -0.349 0.000 1.049 178 V CA -0.243 61.860 62.300 -0.327 0.000 0.896 178 V CB 0.332 31.820 31.823 -0.558 0.000 1.025 178 V HN 0.837 nan 8.190 nan 0.000 0.475 179 L N 2.888 123.886 121.223 -0.376 0.000 2.376 179 L HA 0.124 4.464 4.340 -0.000 0.000 0.219 179 L C 0.953 177.304 176.870 -0.864 0.000 1.133 179 L CA 0.976 55.468 54.840 -0.581 0.000 0.816 179 L CB 0.059 41.819 42.059 -0.499 0.000 0.933 179 L HN 0.694 nan 8.230 nan 0.000 0.449 180 S N -1.906 113.469 115.700 -0.541 0.000 2.582 180 S HA 0.207 4.677 4.470 -0.000 0.000 0.296 180 S C 0.221 174.682 174.600 -0.231 0.000 1.118 180 S CA -0.702 57.282 58.200 -0.359 0.000 0.947 180 S CB 0.457 63.486 63.200 -0.286 0.000 1.131 180 S HN 0.182 nan 8.310 nan 0.000 0.453 181 H N 3.099 122.109 119.070 -0.100 0.000 2.551 181 H HA 0.189 4.745 4.556 -0.000 0.000 0.266 181 H C 0.294 175.611 175.328 -0.018 0.000 0.977 181 H CA 0.425 56.436 56.048 -0.061 0.000 1.163 181 H CB 0.405 30.132 29.762 -0.057 0.000 1.381 181 H HN 0.305 nan 8.280 nan 0.000 0.581 182 R N 1.141 121.704 120.500 0.105 0.000 2.295 182 R HA 0.165 4.505 4.340 -0.000 0.000 0.324 182 R C -1.978 174.366 176.300 0.073 0.000 0.968 182 R CA -1.807 54.352 56.100 0.098 0.000 0.837 182 R CB 1.188 31.561 30.300 0.122 0.000 1.133 182 R HN -0.038 nan 8.270 nan 0.000 0.450 183 P HA -0.221 nan 4.420 nan 0.000 0.217 183 P C 0.347 177.683 177.300 0.060 0.000 1.148 183 P CA 1.269 64.397 63.100 0.047 0.000 0.828 183 P CB 0.141 31.883 31.700 0.069 0.000 0.783 184 D N -1.068 119.386 120.400 0.089 0.000 2.358 184 D HA -0.038 4.602 4.640 -0.000 0.000 0.241 184 D C 1.084 177.481 176.300 0.161 0.000 1.094 184 D CA 0.315 54.381 54.000 0.110 0.000 0.907 184 D CB -0.939 39.927 40.800 0.109 0.000 0.893 184 D HN 0.119 nan 8.370 nan 0.000 0.528 185 G N 1.352 110.250 108.800 0.164 0.000 3.353 185 G HA2 0.120 4.080 3.960 -0.000 0.000 0.247 185 G HA3 0.120 4.080 3.960 -0.000 0.000 0.247 185 G C 0.978 175.933 174.900 0.090 0.000 1.025 185 G CA -0.474 44.759 45.100 0.223 0.000 1.863 185 G HN 0.182 nan 8.290 nan 0.000 0.635 186 L N 1.138 122.453 121.223 0.153 0.000 2.187 186 L HA -0.137 4.203 4.340 -0.000 0.000 0.213 186 L C 2.751 179.737 176.870 0.193 0.000 1.100 186 L CA 1.958 56.883 54.840 0.142 0.000 0.765 186 L CB -0.359 41.848 42.059 0.246 0.000 0.904 186 L HN 0.677 nan 8.230 nan 0.000 0.437 187 H N -2.662 116.462 119.070 0.090 0.000 2.423 187 H HA -0.126 4.430 4.556 -0.000 0.000 0.297 187 H C 2.063 177.348 175.328 -0.071 0.000 1.075 187 H CA 1.575 57.637 56.048 0.024 0.000 1.342 187 H CB -1.235 28.410 29.762 -0.194 0.000 1.395 187 H HN 0.408 nan 8.280 nan 0.000 0.530 188 F N 1.964 121.587 119.950 -0.545 0.000 2.186 188 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 188 F C 2.651 178.210 175.800 -0.400 0.000 1.090 188 F CA 1.159 58.911 58.000 -0.413 0.000 1.307 188 F CB -0.019 38.720 39.000 -0.436 0.000 1.019 188 F HN 0.172 nan 8.300 nan 0.000 0.489 189 E N -0.264 119.782 120.200 -0.256 0.000 2.110 189 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 189 E C 2.053 178.186 176.600 -0.778 0.000 0.988 189 E CA 1.295 57.282 56.400 -0.688 0.000 0.804 189 E CB -0.414 28.771 29.700 -0.859 0.000 0.745 189 E HN 0.416 nan 8.360 nan 0.000 0.458 190 F N 1.590 121.437 119.950 -0.172 0.000 2.234 190 F HA -0.101 4.425 4.527 -0.000 0.000 0.299 190 F C 2.259 178.083 175.800 0.040 0.000 1.087 190 F CA 0.959 59.049 58.000 0.149 0.000 1.340 190 F CB 0.078 39.189 39.000 0.185 0.000 1.031 190 F HN -0.016 nan 8.300 nan 0.000 0.500 191 E N -0.308 119.934 120.200 0.070 0.000 2.047 191 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 191 E C 2.202 178.720 176.600 -0.138 0.000 0.987 191 E CA 0.877 57.275 56.400 -0.004 0.000 0.799 191 E CB -0.208 29.471 29.700 -0.036 0.000 0.752 191 E HN 0.347 nan 8.360 nan 0.000 0.449 192 Q N 0.023 119.561 119.800 -0.436 0.000 2.061 192 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 192 Q C 2.020 177.738 176.000 -0.470 0.000 0.984 192 Q CA 1.179 56.496 55.803 -0.810 0.000 0.846 192 Q CB -0.355 27.112 28.738 -2.117 0.000 0.902 192 Q HN 0.462 nan 8.270 nan 0.000 0.421 193 W N 1.489 122.642 121.300 -0.244 0.000 2.358 193 W HA -0.113 4.547 4.660 -0.000 0.000 0.303 193 W C 2.102 178.712 176.519 0.151 0.000 1.208 193 W CA 0.852 58.252 57.345 0.091 0.000 1.274 193 W CB -0.564 29.030 29.460 0.223 0.000 1.138 193 W HN 0.263 nan 8.180 nan 0.000 0.515 194 K N 0.458 121.062 120.400 0.339 0.000 1.985 194 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 194 K C 2.043 178.745 176.600 0.169 0.000 1.047 194 K CA 1.805 58.242 56.287 0.250 0.000 0.932 194 K CB -0.641 31.974 32.500 0.192 0.000 0.716 194 K HN -0.031 nan 8.250 nan 0.000 0.439 195 K N 1.490 121.935 120.400 0.075 0.000 2.074 195 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 195 K C 2.042 178.679 176.600 0.063 0.000 1.048 195 K CA 1.711 58.020 56.287 0.037 0.000 0.926 195 K CB -0.003 32.465 32.500 -0.053 0.000 0.713 195 K HN 0.055 nan 8.250 nan 0.000 0.444 196 R N -0.547 119.944 120.500 -0.015 0.000 2.119 196 R HA 0.060 4.400 4.340 -0.000 0.000 0.222 196 R C 2.437 178.909 176.300 0.287 0.000 1.088 196 R CA 0.857 56.907 56.100 -0.084 0.000 0.984 196 R CB -0.114 29.743 30.300 -0.739 0.000 0.884 196 R HN 0.209 nan 8.270 nan 0.000 0.447 197 M N 0.949 120.817 119.600 0.446 0.000 2.132 197 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 197 M C 1.608 178.077 176.300 0.282 0.000 1.065 197 M CA 1.761 57.353 55.300 0.487 0.000 1.122 197 M CB -0.341 32.481 32.600 0.370 0.000 1.365 197 M HN 0.141 nan 8.290 nan 0.000 0.411 198 E N -1.223 119.108 120.200 0.217 0.000 2.072 198 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 198 E C 1.822 178.494 176.600 0.120 0.000 0.985 198 E CA 1.082 57.566 56.400 0.141 0.000 0.801 198 E CB -0.252 29.519 29.700 0.117 0.000 0.750 198 E HN 0.381 nan 8.360 nan 0.000 0.452 199 F N 1.861 121.843 119.950 0.053 0.000 2.134 199 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 199 F C 2.460 178.280 175.800 0.033 0.000 1.097 199 F CA 1.503 59.515 58.000 0.020 0.000 1.264 199 F CB 0.036 39.030 39.000 -0.010 0.000 1.001 199 F HN -0.197 nan 8.300 nan 0.000 0.479 200 R N 0.591 121.227 120.500 0.227 0.000 2.080 200 R HA -0.189 4.151 4.340 -0.000 0.000 0.236 200 R C 2.309 178.622 176.300 0.021 0.000 1.137 200 R CA 2.003 58.205 56.100 0.170 0.000 0.943 200 R CB -0.250 30.237 30.300 0.312 0.000 0.846 200 R HN 0.240 nan 8.270 nan 0.000 0.431 201 K N -0.093 120.331 120.400 0.040 0.000 2.032 201 K HA -0.095 4.225 4.320 -0.000 0.000 0.209 201 K C 1.670 178.239 176.600 -0.052 0.000 1.048 201 K CA 1.613 57.905 56.287 0.009 0.000 0.927 201 K CB -0.114 32.405 32.500 0.032 0.000 0.712 201 K HN 0.275 nan 8.250 nan 0.000 0.441 202 N N 0.435 119.065 118.700 -0.117 0.000 2.467 202 N HA -0.028 4.712 4.740 -0.000 0.000 0.184 202 N C 0.691 176.041 175.510 -0.267 0.000 1.106 202 N CA 0.694 53.649 53.050 -0.159 0.000 0.892 202 N CB 0.221 38.614 38.487 -0.157 0.000 0.969 202 N HN 0.283 nan 8.380 nan 0.000 0.454 203 N N -0.634 117.824 118.700 -0.402 0.000 2.249 203 N HA 0.200 4.940 4.740 -0.000 0.000 0.239 203 N C 1.163 176.395 175.510 -0.463 0.000 1.185 203 N CA 0.069 52.804 53.050 -0.525 0.000 0.825 203 N CB 1.010 38.839 38.487 -1.095 0.000 1.372 203 N HN 0.101 nan 8.380 nan 0.000 0.472 204 L N 0.522 121.575 121.223 -0.284 0.000 2.575 204 L HA 0.264 4.603 4.340 -0.000 0.000 0.228 204 L C 1.933 178.878 176.870 0.126 0.000 1.075 204 L CA 0.194 54.955 54.840 -0.132 0.000 0.867 204 L CB 0.235 42.280 42.059 -0.023 0.000 1.097 204 L HN -0.170 nan 8.230 nan 0.000 0.485 205 V N -0.006 119.955 119.914 0.079 0.000 2.358 205 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 205 V C 1.254 177.434 176.094 0.143 0.000 1.047 205 V CA 1.254 63.617 62.300 0.104 0.000 1.035 205 V CB -0.308 31.553 31.823 0.063 0.000 0.658 205 V HN 0.375 nan 8.190 nan 0.000 0.452 206 E N 1.105 121.397 120.200 0.154 0.000 2.259 206 E HA 0.194 4.544 4.350 -0.000 0.000 0.281 206 E C -2.430 174.332 176.600 0.271 0.000 1.037 206 E CA -2.209 54.292 56.400 0.167 0.000 0.854 206 E CB 1.198 30.977 29.700 0.132 0.000 1.051 206 E HN 0.249 nan 8.360 nan 0.000 0.409 207 P HA -0.100 nan 4.420 nan 0.000 0.269 207 P C -1.176 176.161 177.300 0.060 0.000 1.211 207 P CA -0.041 63.117 63.100 0.096 0.000 0.781 207 P CB 0.286 31.984 31.700 -0.003 0.000 0.877 208 W N 3.840 124.822 121.300 -0.530 0.000 2.287 208 W HA 0.404 5.064 4.660 -0.000 0.000 0.313 208 W C -1.617 174.868 176.519 -0.056 0.000 1.267 208 W CA -0.340 56.689 57.345 -0.527 0.000 1.201 208 W CB 0.239 29.086 29.460 -1.022 0.000 1.196 208 W HN 0.024 nan 8.180 nan 0.000 0.536 209 V N 9.430 129.300 119.914 -0.073 0.000 2.443 209 V HA 0.201 4.321 4.120 -0.000 0.000 0.293 209 V C -0.440 175.460 176.094 -0.324 0.000 1.021 209 V CA -1.077 61.121 62.300 -0.170 0.000 0.848 209 V CB 0.676 32.489 31.823 -0.017 0.000 0.998 209 V HN 0.386 nan 8.190 nan 0.000 0.424 210 F N 6.229 125.645 119.950 -0.889 0.000 2.484 210 F HA 0.508 5.035 4.527 -0.000 0.000 0.360 210 F C 0.315 175.955 175.800 -0.266 0.000 1.101 210 F CA -0.513 57.074 58.000 -0.689 0.000 1.251 210 F CB 0.652 38.944 39.000 -1.181 0.000 1.132 210 F HN 0.398 nan 8.300 nan 0.000 0.570 211 I N 8.289 128.248 120.570 -1.019 0.000 2.442 211 I HA 0.596 4.766 4.170 -0.000 0.000 0.279 211 I C -2.419 173.043 176.117 -1.092 0.000 1.081 211 I CA -0.417 60.440 61.300 -0.738 0.000 1.197 211 I CB -0.492 37.275 38.000 -0.389 0.000 1.394 211 I HN 0.707 nan 8.210 nan 0.000 0.488 212 P HA 0.000 nan 4.420 nan 0.000 0.216 212 P CA 0.000 nan 63.100 nan 0.000 0.800 212 P CB 0.000 nan 31.700 nan 0.000 0.726