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 1dxx_1_B DATA FIRST_RESID 9 DATA SEQUENCE DSYEREDVQK KTFTKWVNAQ FSKFGKQHIE NLFSDLQDGR RLLDLLEGLT DATA SEQUENCE GQKLPKEKGS TRVHALNNVN KALRVLQNNN VDLVNIGSTD IVDGNHKLTL DATA SEQUENCE GLIWNIILHW QVKNVMKNIM AGLQQTNSEK ILLSWVRQST RNYPQVNVIN DATA SEQUENCE FTTSWSDGLA LNALIHSHRP DLFDWNSVVS QQSATQRLEH AFNIARYQLG DATA SEQUENCE IEKLLDPEDV DTTYPDKKSI LMYITSLFQV LPQQVSIE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.289 176.300 -0.018 0.000 2.045 9 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 9 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 10 S N -1.366 114.320 115.700 -0.023 0.000 2.433 10 S HA 0.390 4.838 4.470 -0.038 0.000 0.216 10 S C 1.946 176.521 174.600 -0.042 0.000 1.031 10 S CA 1.507 59.687 58.200 -0.035 0.000 0.931 10 S CB -0.337 62.839 63.200 -0.040 0.000 0.875 10 S HN 2.060 nan 8.310 nan 0.000 0.553 11 Y N 1.295 121.572 120.300 -0.039 0.000 3.038 11 Y HA -0.121 4.406 4.550 -0.038 0.000 0.176 11 Y C -0.179 175.682 175.900 -0.066 0.000 1.628 11 Y CA 0.219 58.292 58.100 -0.044 0.000 1.020 11 Y CB -2.875 35.562 38.460 -0.037 0.000 1.423 11 Y HN 0.357 nan 8.280 nan 0.000 0.418 12 E N 2.512 122.671 120.200 -0.068 0.000 2.035 12 E HA 0.370 4.697 4.350 -0.038 0.000 0.271 12 E C -0.255 176.298 176.600 -0.078 0.000 0.953 12 E CA -0.770 55.575 56.400 -0.091 0.000 0.777 12 E CB 0.846 30.498 29.700 -0.080 0.000 1.104 12 E HN 0.592 nan 8.360 nan 0.000 0.408 13 R N 2.828 123.269 120.500 -0.098 0.000 2.391 13 R HA 0.145 4.462 4.340 -0.038 0.000 0.310 13 R C 0.780 177.021 176.300 -0.100 0.000 1.174 13 R CA -0.141 55.909 56.100 -0.083 0.000 1.118 13 R CB 0.236 30.484 30.300 -0.087 0.000 1.134 13 R HN 0.536 nan 8.270 nan 0.000 0.524 14 E N 1.064 121.237 120.200 -0.046 0.000 2.204 14 E HA -0.202 4.125 4.350 -0.038 0.000 0.195 14 E C 0.971 177.575 176.600 0.007 0.000 0.990 14 E CA 1.436 57.837 56.400 0.001 0.000 0.821 14 E CB 0.322 30.087 29.700 0.109 0.000 0.750 14 E HN 0.555 nan 8.360 nan 0.000 0.477 15 D N 0.509 120.900 120.400 -0.015 0.000 2.123 15 D HA -0.120 4.497 4.640 -0.038 0.000 0.200 15 D C 2.022 178.275 176.300 -0.079 0.000 0.976 15 D CA 0.771 54.757 54.000 -0.024 0.000 0.831 15 D CB -0.495 40.291 40.800 -0.022 0.000 0.974 15 D HN 0.091 nan 8.370 nan 0.000 0.469 16 V N 0.989 120.839 119.914 -0.106 0.000 2.379 16 V HA -0.229 3.868 4.120 -0.038 0.000 0.245 16 V C 2.703 178.647 176.094 -0.251 0.000 1.044 16 V CA 1.718 63.938 62.300 -0.135 0.000 1.036 16 V CB -0.802 30.954 31.823 -0.112 0.000 0.664 16 V HN 0.138 nan 8.190 nan 0.000 0.453 17 Q N 0.025 119.585 119.800 -0.401 0.000 2.124 17 Q HA -0.247 4.071 4.340 -0.038 0.000 0.202 17 Q C 2.336 177.934 176.000 -0.671 0.000 0.977 17 Q CA 1.618 56.863 55.803 -0.931 0.000 0.850 17 Q CB -0.303 27.671 28.738 -1.274 0.000 0.901 17 Q HN 0.554 nan 8.270 nan 0.000 0.429 18 K N 1.240 121.460 120.400 -0.300 0.000 2.044 18 K HA -0.217 4.081 4.320 -0.038 0.000 0.210 18 K C 1.859 178.356 176.600 -0.171 0.000 1.049 18 K CA 1.427 57.572 56.287 -0.237 0.000 0.927 18 K CB 0.101 32.445 32.500 -0.261 0.000 0.713 18 K HN 0.078 nan 8.250 nan 0.000 0.443 19 K N -0.454 119.868 120.400 -0.130 0.000 2.007 19 K HA -0.090 4.207 4.320 -0.038 0.000 0.206 19 K C 2.300 178.909 176.600 0.015 0.000 1.047 19 K CA 1.899 58.153 56.287 -0.056 0.000 0.937 19 K CB -0.258 32.218 32.500 -0.040 0.000 0.718 19 K HN 0.401 nan 8.250 nan 0.000 0.438 20 T N -0.325 114.238 114.554 0.015 0.000 2.777 20 T HA -0.096 4.231 4.350 -0.038 0.000 0.266 20 T C 1.849 176.778 174.700 0.382 0.000 1.040 20 T CA 0.848 63.045 62.100 0.162 0.000 1.141 20 T CB -0.362 68.594 68.868 0.146 0.000 0.868 20 T HN -0.071 nan 8.240 nan 0.000 0.444 21 F N 2.490 122.506 119.950 0.109 0.000 2.171 21 F HA 0.026 4.531 4.527 -0.038 0.000 0.300 21 F C 2.844 178.727 175.800 0.138 0.000 1.090 21 F CA 0.516 58.608 58.000 0.153 0.000 1.293 21 F CB -1.804 37.270 39.000 0.124 0.000 1.013 21 F HN 0.226 nan 8.300 nan 0.000 0.486 22 T N 0.198 114.894 114.554 0.236 0.000 2.777 22 T HA -0.163 4.165 4.350 -0.038 0.000 0.266 22 T C 2.008 176.751 174.700 0.071 0.000 1.040 22 T CA 1.272 63.437 62.100 0.108 0.000 1.141 22 T CB -0.164 68.719 68.868 0.025 0.000 0.868 22 T HN 0.225 nan 8.240 nan 0.000 0.444 23 K N -0.100 120.359 120.400 0.099 0.000 2.063 23 K HA -0.151 4.146 4.320 -0.038 0.000 0.208 23 K C 2.060 178.694 176.600 0.056 0.000 1.048 23 K CA 1.430 57.751 56.287 0.056 0.000 0.928 23 K CB -0.273 32.276 32.500 0.081 0.000 0.713 23 K HN 0.401 nan 8.250 nan 0.000 0.442 24 W N 1.600 122.902 121.300 0.004 0.000 2.354 24 W HA -0.248 4.389 4.660 -0.038 0.000 0.315 24 W C 1.914 178.345 176.519 -0.145 0.000 1.206 24 W CA 1.336 58.660 57.345 -0.036 0.000 1.290 24 W CB -0.419 29.044 29.460 0.005 0.000 1.152 24 W HN -0.262 nan 8.180 nan 0.000 0.489 25 V N 1.518 121.495 119.914 0.105 0.000 2.287 25 V HA -0.390 3.707 4.120 -0.038 0.000 0.248 25 V C 2.180 177.945 176.094 -0.549 0.000 1.053 25 V CA 2.348 64.487 62.300 -0.268 0.000 1.027 25 V CB -1.135 30.612 31.823 -0.125 0.000 0.646 25 V HN 0.256 nan 8.190 nan 0.000 0.447 26 N N 0.351 118.832 118.700 -0.364 0.000 2.166 26 N HA -0.105 4.612 4.740 -0.038 0.000 0.186 26 N C 1.857 177.105 175.510 -0.437 0.000 1.019 26 N CA 1.590 54.320 53.050 -0.534 0.000 0.856 26 N CB -0.533 37.495 38.487 -0.766 0.000 0.993 26 N HN 0.499 nan 8.380 nan 0.000 0.426 27 A N 1.119 123.725 122.820 -0.357 0.000 1.972 27 A HA -0.159 4.138 4.320 -0.038 0.000 0.219 27 A C 2.063 179.440 177.584 -0.345 0.000 1.169 27 A CA 1.181 53.051 52.037 -0.278 0.000 0.635 27 A CB -0.253 18.584 19.000 -0.272 0.000 0.810 27 A HN 0.218 nan 8.150 nan 0.000 0.446 28 Q N -1.113 118.343 119.800 -0.573 0.000 2.083 28 Q HA -0.060 4.257 4.340 -0.038 0.000 0.198 28 Q C 1.816 177.684 176.000 -0.219 0.000 0.969 28 Q CA 0.976 56.465 55.803 -0.525 0.000 0.838 28 Q CB -0.654 27.601 28.738 -0.804 0.000 0.900 28 Q HN 0.652 nan 8.270 nan 0.000 0.436 29 F N 1.609 121.443 119.950 -0.193 0.000 2.126 29 F HA -0.127 4.377 4.527 -0.038 0.000 0.299 29 F C 2.580 178.386 175.800 0.010 0.000 1.096 29 F CA 0.726 58.687 58.000 -0.065 0.000 1.255 29 F CB -0.958 38.039 39.000 -0.006 0.000 0.997 29 F HN -0.030 nan 8.300 nan 0.000 0.479 30 S N -0.082 115.766 115.700 0.247 0.000 2.353 30 S HA -0.227 4.221 4.470 -0.038 0.000 0.222 30 S C 2.027 176.661 174.600 0.057 0.000 1.035 30 S CA 1.445 59.752 58.200 0.179 0.000 1.025 30 S CB -0.291 63.002 63.200 0.155 0.000 0.902 30 S HN 0.329 nan 8.310 nan 0.000 0.440 31 K N -0.153 120.242 120.400 -0.008 0.000 2.218 31 K HA -0.062 4.235 4.320 -0.038 0.000 0.205 31 K C 1.138 177.731 176.600 -0.012 0.000 1.046 31 K CA 1.222 57.490 56.287 -0.033 0.000 0.933 31 K CB -0.218 32.232 32.500 -0.083 0.000 0.728 31 K HN 0.388 nan 8.250 nan 0.000 0.454 32 F N 0.045 120.005 119.950 0.016 0.000 2.639 32 F HA 0.288 4.792 4.527 -0.038 0.000 0.302 32 F C 1.094 176.910 175.800 0.028 0.000 1.097 32 F CA -0.592 57.420 58.000 0.021 0.000 1.294 32 F CB -0.081 38.941 39.000 0.036 0.000 1.027 32 F HN 0.278 nan 8.300 nan 0.000 0.550 33 G N 1.638 110.456 108.800 0.031 0.000 2.325 33 G HA2 -0.279 3.658 3.960 -0.038 0.000 0.274 33 G HA3 -0.279 3.658 3.960 -0.038 0.000 0.274 33 G C -0.420 174.481 174.900 0.001 0.000 0.921 33 G CA 0.438 45.545 45.100 0.012 0.000 1.340 33 G HN 0.555 nan 8.290 nan 0.000 0.447 34 K N -0.174 120.242 120.400 0.027 0.000 2.482 34 K HA 0.468 4.765 4.320 -0.038 0.000 0.257 34 K C 0.433 176.977 176.600 -0.094 0.000 0.969 34 K CA -0.884 55.355 56.287 -0.079 0.000 0.842 34 K CB 1.742 34.165 32.500 -0.128 0.000 1.359 34 K HN 0.385 nan 8.250 nan 0.000 0.441 35 Q N 1.369 121.043 119.800 -0.211 0.000 2.428 35 Q HA -0.033 4.284 4.340 -0.038 0.000 0.276 35 Q C -0.665 175.337 176.000 0.003 0.000 1.059 35 Q CA 0.293 56.016 55.803 -0.133 0.000 0.923 35 Q CB 0.433 29.070 28.738 -0.169 0.000 1.283 35 Q HN 0.414 nan 8.270 nan 0.000 0.447 36 H N 1.490 120.535 119.070 -0.042 0.000 2.508 36 H HA 0.353 4.886 4.556 -0.038 0.000 0.358 36 H C -0.156 175.217 175.328 0.075 0.000 1.212 36 H CA -0.511 55.591 56.048 0.090 0.000 1.356 36 H CB 0.575 30.380 29.762 0.072 0.000 1.525 36 H HN 0.574 nan 8.280 nan 0.000 0.578 37 I N -1.328 119.385 120.570 0.238 0.000 2.822 37 I HA 0.392 4.540 4.170 -0.038 0.000 0.312 37 I C 0.375 176.560 176.117 0.113 0.000 1.011 37 I CA -0.730 60.665 61.300 0.158 0.000 1.105 37 I CB 1.832 39.949 38.000 0.195 0.000 1.291 37 I HN 0.353 nan 8.210 nan 0.000 0.474 38 E N 1.431 121.676 120.200 0.076 0.000 2.306 38 E HA 0.097 4.424 4.350 -0.038 0.000 0.201 38 E C -0.280 176.329 176.600 0.016 0.000 0.874 38 E CA 0.431 56.860 56.400 0.049 0.000 0.972 38 E CB 0.054 29.781 29.700 0.044 0.000 0.957 38 E HN 0.666 nan 8.360 nan 0.000 0.492 39 N N 1.318 120.028 118.700 0.017 0.000 2.446 39 N HA 0.093 4.811 4.740 -0.038 0.000 0.265 39 N C 0.293 175.792 175.510 -0.018 0.000 0.975 39 N CA -0.174 52.862 53.050 -0.022 0.000 0.928 39 N CB 1.493 39.982 38.487 0.003 0.000 1.160 39 N HN -0.052 nan 8.380 nan 0.000 0.495 40 L N 3.652 124.800 121.223 -0.126 0.000 2.275 40 L HA 0.150 4.468 4.340 -0.038 0.000 0.215 40 L C 0.783 177.697 176.870 0.074 0.000 1.119 40 L CA 1.533 56.324 54.840 -0.082 0.000 0.790 40 L CB -0.322 41.612 42.059 -0.209 0.000 0.919 40 L HN 0.498 nan 8.230 nan 0.000 0.443 41 F N -1.615 118.391 119.950 0.093 0.000 2.789 41 F HA 0.119 4.623 4.527 -0.038 0.000 0.300 41 F C 2.266 178.114 175.800 0.081 0.000 1.132 41 F CA 0.470 58.528 58.000 0.096 0.000 1.404 41 F CB -0.831 38.230 39.000 0.102 0.000 1.114 41 F HN 0.333 nan 8.300 nan 0.000 0.584 42 S N -2.688 113.141 115.700 0.216 0.000 2.691 42 S HA 0.063 4.511 4.470 -0.038 0.000 0.258 42 S C 1.078 175.749 174.600 0.119 0.000 1.078 42 S CA -0.164 58.127 58.200 0.152 0.000 1.000 42 S CB -0.106 63.166 63.200 0.119 0.000 0.942 42 S HN 0.020 nan 8.310 nan 0.000 0.521 43 D N 2.083 122.549 120.400 0.109 0.000 2.378 43 D HA 0.137 4.754 4.640 -0.038 0.000 0.222 43 D C 1.323 177.692 176.300 0.116 0.000 0.980 43 D CA 0.645 54.704 54.000 0.098 0.000 0.907 43 D CB -0.088 40.768 40.800 0.094 0.000 0.899 43 D HN 0.442 nan 8.370 nan 0.000 0.527 44 L N -0.258 121.046 121.223 0.136 0.000 2.640 44 L HA 0.132 4.449 4.340 -0.038 0.000 0.230 44 L C 2.007 178.947 176.870 0.116 0.000 1.123 44 L CA 0.042 54.964 54.840 0.137 0.000 0.900 44 L CB 0.122 42.276 42.059 0.159 0.000 1.146 44 L HN -0.131 nan 8.230 nan 0.000 0.484 45 Q N 0.827 120.692 119.800 0.108 0.000 2.170 45 Q HA -0.230 4.087 4.340 -0.038 0.000 0.203 45 Q C 1.415 177.460 176.000 0.076 0.000 0.976 45 Q CA 1.972 57.830 55.803 0.091 0.000 0.858 45 Q CB 0.100 28.890 28.738 0.087 0.000 0.907 45 Q HN 0.585 nan 8.270 nan 0.000 0.433 46 D N -2.380 118.063 120.400 0.071 0.000 2.349 46 D HA 0.046 4.663 4.640 -0.038 0.000 0.215 46 D C 1.125 177.465 176.300 0.067 0.000 1.016 46 D CA 0.903 54.942 54.000 0.065 0.000 0.870 46 D CB 0.204 41.036 40.800 0.053 0.000 0.917 46 D HN 0.270 nan 8.370 nan 0.000 0.524 47 G N 0.708 109.551 108.800 0.071 0.000 2.217 47 G HA2 -0.403 3.535 3.960 -0.038 0.000 0.246 47 G HA3 -0.403 3.535 3.960 -0.038 0.000 0.246 47 G C 1.344 176.284 174.900 0.066 0.000 0.990 47 G CA 0.300 45.443 45.100 0.070 0.000 0.627 47 G HN 0.417 nan 8.290 nan 0.000 0.522 48 R N -0.050 120.483 120.500 0.056 0.000 2.073 48 R HA 0.038 4.355 4.340 -0.038 0.000 0.234 48 R C 2.667 178.998 176.300 0.051 0.000 1.134 48 R CA 1.465 57.588 56.100 0.039 0.000 0.952 48 R CB -0.294 30.015 30.300 0.015 0.000 0.850 48 R HN 0.272 nan 8.270 nan 0.000 0.433 49 R N 1.076 121.621 120.500 0.076 0.000 2.096 49 R HA -0.054 4.263 4.340 -0.038 0.000 0.235 49 R C 2.354 178.802 176.300 0.246 0.000 1.127 49 R CA 1.073 57.266 56.100 0.155 0.000 0.968 49 R CB -0.948 29.462 30.300 0.184 0.000 0.861 49 R HN 0.286 nan 8.270 nan 0.000 0.440 50 L N 0.632 121.952 121.223 0.162 0.000 2.012 50 L HA -0.183 4.134 4.340 -0.038 0.000 0.210 50 L C 2.468 179.399 176.870 0.103 0.000 1.073 50 L CA 1.259 56.174 54.840 0.125 0.000 0.748 50 L CB -0.553 41.561 42.059 0.091 0.000 0.891 50 L HN 0.086 nan 8.230 nan 0.000 0.431 51 L N -0.659 120.614 121.223 0.084 0.000 2.013 51 L HA -0.289 4.028 4.340 -0.038 0.000 0.212 51 L C 2.294 179.209 176.870 0.074 0.000 1.073 51 L CA 1.373 56.250 54.840 0.062 0.000 0.753 51 L CB -0.851 41.236 42.059 0.047 0.000 0.890 51 L HN 0.313 nan 8.230 nan 0.000 0.432 52 D N 0.081 120.541 120.400 0.100 0.000 2.149 52 D HA -0.190 4.427 4.640 -0.038 0.000 0.198 52 D C 2.127 178.582 176.300 0.257 0.000 0.990 52 D CA 1.244 55.323 54.000 0.131 0.000 0.839 52 D CB -0.133 40.697 40.800 0.050 0.000 0.948 52 D HN 0.210 nan 8.370 nan 0.000 0.460 53 L N 0.551 121.969 121.223 0.324 0.000 2.093 53 L HA -0.069 4.248 4.340 -0.038 0.000 0.208 53 L C 2.127 178.944 176.870 -0.088 0.000 1.085 53 L CA 1.220 56.105 54.840 0.075 0.000 0.755 53 L CB -0.443 41.526 42.059 -0.150 0.000 0.904 53 L HN -0.031 nan 8.230 nan 0.000 0.435 54 L N -0.671 120.518 121.223 -0.057 0.000 2.141 54 L HA -0.175 4.142 4.340 -0.038 0.000 0.209 54 L C 2.492 179.323 176.870 -0.064 0.000 1.094 54 L CA 1.151 55.929 54.840 -0.103 0.000 0.763 54 L CB -0.426 41.617 42.059 -0.027 0.000 0.908 54 L HN 0.374 nan 8.230 nan 0.000 0.437 55 E N -0.166 120.026 120.200 -0.013 0.000 2.023 55 E HA -0.210 4.118 4.350 -0.038 0.000 0.196 55 E C 2.168 178.753 176.600 -0.025 0.000 1.003 55 E CA 1.248 57.646 56.400 -0.003 0.000 0.809 55 E CB -0.406 29.303 29.700 0.015 0.000 0.755 55 E HN 0.547 nan 8.360 nan 0.000 0.449 56 G N 0.989 109.767 108.800 -0.036 0.000 2.450 56 G HA2 -0.229 3.709 3.960 -0.038 0.000 0.220 56 G HA3 -0.229 3.709 3.960 -0.038 0.000 0.220 56 G C 1.566 176.395 174.900 -0.118 0.000 1.130 56 G CA 0.528 45.591 45.100 -0.061 0.000 0.760 56 G HN 0.051 nan 8.290 nan 0.000 0.557 57 L N 0.676 121.765 121.223 -0.223 0.000 2.023 57 L HA -0.040 4.277 4.340 -0.038 0.000 0.205 57 L C 3.370 180.193 176.870 -0.078 0.000 1.073 57 L CA 1.858 56.467 54.840 -0.386 0.000 0.745 57 L CB -0.728 40.780 42.059 -0.919 0.000 0.900 57 L HN 0.429 nan 8.230 nan 0.000 0.435 58 T N -4.008 110.542 114.554 -0.007 0.000 2.937 58 T HA 0.145 4.472 4.350 -0.038 0.000 0.260 58 T C 1.572 176.324 174.700 0.086 0.000 1.051 58 T CA 0.879 63.050 62.100 0.119 0.000 1.141 58 T CB 0.424 69.358 68.868 0.109 0.000 0.879 58 T HN 0.507 nan 8.240 nan 0.000 0.459 59 G N 0.745 109.571 108.800 0.043 0.000 2.254 59 G HA2 -0.226 3.712 3.960 -0.038 0.000 0.225 59 G HA3 -0.226 3.712 3.960 -0.038 0.000 0.225 59 G C 0.102 175.020 174.900 0.031 0.000 1.003 59 G CA 0.088 45.210 45.100 0.036 0.000 0.622 59 G HN 0.702 nan 8.290 nan 0.000 0.507 60 Q N 0.728 120.549 119.800 0.035 0.000 2.471 60 Q HA 0.547 4.864 4.340 -0.038 0.000 0.223 60 Q C 0.385 176.398 176.000 0.023 0.000 1.045 60 Q CA 0.708 56.529 55.803 0.031 0.000 0.956 60 Q CB 0.362 29.122 28.738 0.038 0.000 1.249 60 Q HN 0.632 nan 8.270 nan 0.000 0.549 61 K N 1.514 121.926 120.400 0.020 0.000 2.307 61 K HA 0.502 4.799 4.320 -0.038 0.000 0.263 61 K C -0.957 175.654 176.600 0.019 0.000 0.973 61 K CA -0.428 55.869 56.287 0.016 0.000 0.846 61 K CB 0.401 32.909 32.500 0.012 0.000 1.100 61 K HN 0.530 nan 8.250 nan 0.000 0.438 62 L N 4.521 125.756 121.223 0.019 0.000 2.356 62 L HA 0.305 4.622 4.340 -0.038 0.000 0.264 62 L C -2.386 174.497 176.870 0.021 0.000 1.029 62 L CA -2.036 52.817 54.840 0.023 0.000 0.897 62 L CB 1.665 43.741 42.059 0.027 0.000 1.256 62 L HN 0.503 nan 8.230 nan 0.000 0.444 63 P HA -0.000 nan 4.420 nan 0.000 0.264 63 P C -0.911 176.404 177.300 0.024 0.000 1.183 63 P CA 0.046 63.157 63.100 0.019 0.000 0.763 63 P CB 0.358 32.069 31.700 0.019 0.000 0.807 64 K N 2.084 122.497 120.400 0.022 0.000 2.207 64 K HA 0.438 4.736 4.320 -0.038 0.000 0.255 64 K C -0.519 176.102 176.600 0.035 0.000 0.941 64 K CA -0.838 55.467 56.287 0.030 0.000 0.825 64 K CB 1.976 34.489 32.500 0.022 0.000 1.119 64 K HN 0.349 nan 8.250 nan 0.000 0.430 65 E N 2.466 122.703 120.200 0.061 0.000 2.373 65 E HA 0.017 4.344 4.350 -0.038 0.000 0.263 65 E C 0.446 177.066 176.600 0.033 0.000 1.073 65 E CA -0.726 55.728 56.400 0.090 0.000 0.894 65 E CB 0.850 30.674 29.700 0.206 0.000 1.008 65 E HN 0.501 nan 8.360 nan 0.000 0.420 66 K N 1.618 121.996 120.400 -0.037 0.000 1.980 66 K HA -0.132 4.166 4.320 -0.038 0.000 0.229 66 K C 0.971 177.436 176.600 -0.225 0.000 1.026 66 K CA 1.152 57.349 56.287 -0.149 0.000 1.055 66 K CB -1.580 30.782 32.500 -0.230 0.000 0.741 66 K HN 0.818 nan 8.250 nan 0.000 0.448 67 G N 0.758 109.191 108.800 -0.612 0.000 3.688 67 G HA2 -0.225 3.712 3.960 -0.038 0.000 0.378 67 G HA3 -0.225 3.712 3.960 -0.038 0.000 0.378 67 G C 0.578 175.390 174.900 -0.147 0.000 0.923 67 G CA 0.734 45.507 45.100 -0.544 0.000 1.281 67 G HN 0.581 nan 8.290 nan 0.000 0.567 68 S N 0.274 115.916 115.700 -0.096 0.000 2.559 68 S HA 0.314 4.762 4.470 -0.038 0.000 0.226 68 S C 0.943 175.567 174.600 0.040 0.000 1.030 68 S CA 1.006 59.194 58.200 -0.020 0.000 0.956 68 S CB 0.628 63.810 63.200 -0.029 0.000 0.900 68 S HN 0.906 nan 8.310 nan 0.000 0.510 69 T N 2.694 117.310 114.554 0.103 0.000 2.882 69 T HA 0.368 4.696 4.350 -0.038 0.000 0.287 69 T C 1.022 175.819 174.700 0.161 0.000 0.992 69 T CA -0.624 61.583 62.100 0.178 0.000 1.076 69 T CB 1.772 70.842 68.868 0.336 0.000 0.961 69 T HN 0.375 nan 8.240 nan 0.000 0.490 70 R N 2.208 122.764 120.500 0.095 0.000 2.112 70 R HA -0.140 4.177 4.340 -0.038 0.000 0.242 70 R C 1.849 178.181 176.300 0.053 0.000 1.137 70 R CA 1.915 58.053 56.100 0.065 0.000 0.944 70 R CB -0.839 29.486 30.300 0.042 0.000 0.857 70 R HN 0.529 nan 8.270 nan 0.000 0.435 71 V N 1.457 121.382 119.914 0.018 0.000 2.233 71 V HA -0.352 3.746 4.120 -0.038 0.000 0.252 71 V C 2.416 178.432 176.094 -0.130 0.000 1.063 71 V CA 2.396 64.642 62.300 -0.090 0.000 1.032 71 V CB -0.957 30.757 31.823 -0.182 0.000 0.645 71 V HN 0.536 nan 8.190 nan 0.000 0.446 72 H N -0.038 119.040 119.070 0.014 0.000 2.387 72 H HA -0.117 4.416 4.556 -0.038 0.000 0.299 72 H C 2.390 177.729 175.328 0.018 0.000 1.099 72 H CA 1.637 57.694 56.048 0.015 0.000 1.315 72 H CB -0.426 29.344 29.762 0.013 0.000 1.380 72 H HN 0.511 nan 8.280 nan 0.000 0.513 73 A N 1.687 124.591 122.820 0.139 0.000 1.865 73 A HA -0.150 4.148 4.320 -0.038 0.000 0.217 73 A C 2.694 180.315 177.584 0.062 0.000 1.191 73 A CA 1.326 53.417 52.037 0.090 0.000 0.623 73 A CB -0.997 18.049 19.000 0.076 0.000 0.826 73 A HN 0.273 nan 8.150 nan 0.000 0.444 74 L N -0.364 120.883 121.223 0.041 0.000 2.131 74 L HA -0.198 4.119 4.340 -0.038 0.000 0.210 74 L C 2.284 179.164 176.870 0.017 0.000 1.092 74 L CA 1.097 55.950 54.840 0.023 0.000 0.759 74 L CB -0.696 41.367 42.059 0.007 0.000 0.903 74 L HN 0.409 nan 8.230 nan 0.000 0.435 75 N N 0.150 118.857 118.700 0.011 0.000 2.106 75 N HA -0.154 4.563 4.740 -0.038 0.000 0.188 75 N C 1.621 177.149 175.510 0.030 0.000 1.029 75 N CA 1.079 54.135 53.050 0.009 0.000 0.848 75 N CB -0.539 37.947 38.487 -0.001 0.000 1.007 75 N HN 0.236 nan 8.380 nan 0.000 0.423 76 N N 0.629 119.358 118.700 0.048 0.000 2.137 76 N HA -0.105 4.612 4.740 -0.038 0.000 0.190 76 N C 1.705 177.244 175.510 0.047 0.000 1.017 76 N CA 0.690 53.771 53.050 0.053 0.000 0.859 76 N CB -0.357 38.169 38.487 0.064 0.000 1.002 76 N HN 0.072 nan 8.380 nan 0.000 0.428 77 V N 1.066 121.007 119.914 0.045 0.000 2.535 77 V HA -0.042 4.056 4.120 -0.038 0.000 0.246 77 V C 1.799 177.914 176.094 0.035 0.000 1.045 77 V CA 0.884 63.211 62.300 0.044 0.000 1.058 77 V CB -0.379 31.472 31.823 0.046 0.000 0.689 77 V HN 0.280 nan 8.190 nan 0.000 0.461 78 N N 1.131 119.847 118.700 0.027 0.000 2.149 78 N HA -0.207 4.510 4.740 -0.038 0.000 0.188 78 N C 1.864 177.387 175.510 0.022 0.000 1.019 78 N CA 1.757 54.819 53.050 0.020 0.000 0.857 78 N CB -0.244 38.250 38.487 0.013 0.000 0.997 78 N HN 0.607 nan 8.380 nan 0.000 0.426 79 K N 1.037 121.453 120.400 0.026 0.000 2.097 79 K HA 0.076 4.373 4.320 -0.038 0.000 0.205 79 K C 1.829 178.449 176.600 0.032 0.000 1.050 79 K CA 1.348 57.651 56.287 0.027 0.000 0.938 79 K CB -0.222 32.295 32.500 0.029 0.000 0.718 79 K HN 0.029 nan 8.250 nan 0.000 0.442 80 A N 0.977 123.820 122.820 0.037 0.000 1.968 80 A HA 0.033 4.330 4.320 -0.038 0.000 0.217 80 A C 2.126 179.735 177.584 0.042 0.000 1.169 80 A CA 1.130 53.194 52.037 0.043 0.000 0.638 80 A CB -0.554 18.476 19.000 0.049 0.000 0.812 80 A HN 0.328 nan 8.150 nan 0.000 0.446 81 L N -1.249 119.994 121.223 0.034 0.000 2.093 81 L HA -0.129 4.188 4.340 -0.038 0.000 0.208 81 L C 2.811 179.693 176.870 0.020 0.000 1.085 81 L CA 1.159 56.015 54.840 0.026 0.000 0.755 81 L CB -0.417 41.654 42.059 0.020 0.000 0.904 81 L HN 0.329 nan 8.230 nan 0.000 0.435 82 R N -0.547 119.964 120.500 0.020 0.000 2.081 82 R HA -0.119 4.198 4.340 -0.038 0.000 0.235 82 R C 2.274 178.587 176.300 0.021 0.000 1.131 82 R CA 1.178 57.287 56.100 0.015 0.000 0.960 82 R CB -0.397 29.912 30.300 0.015 0.000 0.856 82 R HN 0.147 nan 8.270 nan 0.000 0.436 83 V N 1.452 121.387 119.914 0.035 0.000 2.295 83 V HA -0.255 3.842 4.120 -0.038 0.000 0.246 83 V C 2.248 178.379 176.094 0.062 0.000 1.049 83 V CA 1.732 64.063 62.300 0.052 0.000 1.024 83 V CB -0.428 31.434 31.823 0.066 0.000 0.648 83 V HN 0.259 nan 8.190 nan 0.000 0.447 84 L N -0.564 120.695 121.223 0.060 0.000 2.017 84 L HA -0.251 4.066 4.340 -0.038 0.000 0.208 84 L C 2.642 179.494 176.870 -0.030 0.000 1.073 84 L CA 1.967 56.838 54.840 0.052 0.000 0.745 84 L CB -0.692 41.405 42.059 0.063 0.000 0.894 84 L HN 0.331 nan 8.230 nan 0.000 0.432 85 Q N 0.084 119.869 119.800 -0.024 0.000 2.135 85 Q HA -0.227 4.091 4.340 -0.038 0.000 0.204 85 Q C 1.921 177.890 176.000 -0.051 0.000 0.981 85 Q CA 1.633 57.411 55.803 -0.043 0.000 0.856 85 Q CB 0.047 28.771 28.738 -0.023 0.000 0.902 85 Q HN 0.534 nan 8.270 nan 0.000 0.425 86 N N 0.343 119.027 118.700 -0.026 0.000 2.309 86 N HA -0.095 4.622 4.740 -0.038 0.000 0.182 86 N C 0.737 176.219 175.510 -0.046 0.000 1.018 86 N CA 0.850 53.887 53.050 -0.022 0.000 0.876 86 N CB -0.210 38.280 38.487 0.005 0.000 0.972 86 N HN 0.348 nan 8.380 nan 0.000 0.434 87 N N 1.249 119.900 118.700 -0.082 0.000 2.398 87 N HA 0.039 4.756 4.740 -0.038 0.000 0.188 87 N C -0.416 174.856 175.510 -0.396 0.000 1.122 87 N CA 0.022 52.962 53.050 -0.183 0.000 0.866 87 N CB 0.198 38.592 38.487 -0.156 0.000 0.970 87 N HN 0.134 nan 8.380 nan 0.000 0.462 88 N N 0.344 118.886 118.700 -0.263 0.000 2.818 88 N HA -0.136 4.581 4.740 -0.038 0.000 0.250 88 N C -0.768 174.519 175.510 -0.372 0.000 1.108 88 N CA 0.289 53.188 53.050 -0.252 0.000 0.745 88 N CB -1.392 36.996 38.487 -0.164 0.000 1.104 88 N HN -0.023 nan 8.380 nan 0.000 0.557 89 V N 1.099 120.761 119.914 -0.421 0.000 2.583 89 V HA 0.072 4.170 4.120 -0.038 0.000 0.287 89 V C 0.902 176.895 176.094 -0.167 0.000 1.051 89 V CA -0.499 61.584 62.300 -0.362 0.000 1.010 89 V CB 1.510 33.168 31.823 -0.274 0.000 0.988 89 V HN 0.136 nan 8.190 nan 0.000 0.478 90 D N 4.038 124.367 120.400 -0.117 0.000 2.487 90 D HA 0.066 4.683 4.640 -0.038 0.000 0.243 90 D C 0.328 176.603 176.300 -0.041 0.000 1.154 90 D CA 0.570 54.532 54.000 -0.064 0.000 0.876 90 D CB 0.707 41.480 40.800 -0.045 0.000 1.161 90 D HN 0.465 nan 8.370 nan 0.000 0.478 91 L N 3.342 124.548 121.223 -0.028 0.000 3.298 91 L HA 0.179 4.496 4.340 -0.038 0.000 0.296 91 L C 0.093 176.961 176.870 -0.004 0.000 1.237 91 L CA -0.456 54.377 54.840 -0.011 0.000 1.038 91 L CB 0.783 42.834 42.059 -0.012 0.000 1.423 91 L HN 0.161 nan 8.230 nan 0.000 0.605 92 V N 2.366 122.277 119.914 -0.004 0.000 2.644 92 V HA -0.080 4.017 4.120 -0.038 0.000 0.305 92 V C 0.927 177.023 176.094 0.004 0.000 1.053 92 V CA 0.667 62.967 62.300 -0.001 0.000 1.186 92 V CB 0.156 31.979 31.823 -0.001 0.000 0.895 92 V HN 0.673 nan 8.190 nan 0.000 0.490 93 N N 2.238 120.939 118.700 0.002 0.000 2.800 93 N HA -0.195 4.523 4.740 -0.038 0.000 0.250 93 N C -0.375 175.137 175.510 0.003 0.000 1.078 93 N CA 1.003 54.054 53.050 0.001 0.000 0.804 93 N CB -0.910 37.577 38.487 0.001 0.000 1.135 93 N HN 0.698 nan 8.380 nan 0.000 0.565 94 I N 0.657 121.231 120.570 0.006 0.000 2.359 94 I HA 0.418 4.565 4.170 -0.038 0.000 0.284 94 I C 1.200 177.323 176.117 0.011 0.000 1.018 94 I CA -0.537 60.769 61.300 0.010 0.000 1.173 94 I CB 1.446 39.457 38.000 0.018 0.000 1.326 94 I HN 0.044 nan 8.210 nan 0.000 0.462 95 G N 2.552 111.357 108.800 0.009 0.000 2.521 95 G HA2 0.332 4.269 3.960 -0.038 0.000 0.323 95 G HA3 0.332 4.269 3.960 -0.038 0.000 0.323 95 G C 0.855 175.765 174.900 0.017 0.000 1.211 95 G CA -0.266 44.841 45.100 0.011 0.000 0.979 95 G HN 0.587 nan 8.290 nan 0.000 0.490 96 S N -1.158 114.553 115.700 0.018 0.000 2.423 96 S HA -0.179 4.268 4.470 -0.038 0.000 0.231 96 S C 2.315 176.929 174.600 0.024 0.000 1.014 96 S CA 1.972 60.186 58.200 0.024 0.000 0.965 96 S CB -0.794 62.420 63.200 0.022 0.000 0.785 96 S HN 0.871 nan 8.310 nan 0.000 0.495 97 T N 0.513 115.077 114.554 0.017 0.000 2.777 97 T HA -0.138 4.189 4.350 -0.038 0.000 0.266 97 T C 1.400 176.110 174.700 0.018 0.000 1.040 97 T CA 1.383 63.493 62.100 0.016 0.000 1.141 97 T CB -0.749 68.126 68.868 0.011 0.000 0.868 97 T HN 0.260 nan 8.240 nan 0.000 0.444 98 D N 1.402 121.810 120.400 0.013 0.000 2.149 98 D HA -0.052 4.565 4.640 -0.038 0.000 0.198 98 D C 2.076 178.387 176.300 0.019 0.000 0.990 98 D CA 0.925 54.930 54.000 0.008 0.000 0.839 98 D CB -0.126 40.675 40.800 0.002 0.000 0.948 98 D HN 0.376 nan 8.370 nan 0.000 0.460 99 I N 0.375 120.965 120.570 0.033 0.000 2.400 99 I HA -0.106 4.041 4.170 -0.038 0.000 0.248 99 I C 2.519 178.671 176.117 0.058 0.000 1.109 99 I CA 0.471 61.803 61.300 0.054 0.000 1.425 99 I CB -0.958 37.080 38.000 0.063 0.000 1.094 99 I HN -0.109 nan 8.210 nan 0.000 0.425 100 V N 1.305 121.248 119.914 0.048 0.000 2.358 100 V HA -0.203 3.894 4.120 -0.038 0.000 0.246 100 V C 1.476 177.598 176.094 0.047 0.000 1.047 100 V CA 1.642 63.972 62.300 0.050 0.000 1.035 100 V CB -0.618 31.231 31.823 0.044 0.000 0.658 100 V HN 0.340 nan 8.190 nan 0.000 0.452 101 D N 0.500 120.922 120.400 0.037 0.000 2.324 101 D HA 0.173 4.790 4.640 -0.038 0.000 0.235 101 D C 1.359 177.680 176.300 0.034 0.000 1.095 101 D CA 0.920 54.939 54.000 0.032 0.000 0.871 101 D CB -0.257 40.556 40.800 0.022 0.000 0.906 101 D HN 0.488 nan 8.370 nan 0.000 0.522 102 G N 2.439 111.266 108.800 0.045 0.000 2.381 102 G HA2 -0.289 3.649 3.960 -0.038 0.000 0.281 102 G HA3 -0.289 3.649 3.960 -0.038 0.000 0.281 102 G C -0.125 174.779 174.900 0.006 0.000 0.984 102 G CA -0.267 44.861 45.100 0.048 0.000 1.339 102 G HN 0.304 nan 8.290 nan 0.000 0.485 103 N N 1.286 119.971 118.700 -0.025 0.000 2.485 103 N HA 0.163 4.880 4.740 -0.038 0.000 0.243 103 N C 1.628 177.014 175.510 -0.206 0.000 0.987 103 N CA -0.209 52.796 53.050 -0.075 0.000 0.940 103 N CB 0.365 38.812 38.487 -0.066 0.000 1.122 103 N HN 0.618 nan 8.380 nan 0.000 0.509 104 H N 3.861 122.699 119.070 -0.388 0.000 2.423 104 H HA -0.085 4.449 4.556 -0.038 0.000 0.297 104 H C 1.210 176.293 175.328 -0.409 0.000 1.075 104 H CA 1.265 56.819 56.048 -0.824 0.000 1.342 104 H CB 0.279 29.114 29.762 -1.545 0.000 1.395 104 H HN 0.550 nan 8.280 nan 0.000 0.530 105 K N 1.054 120.624 120.400 -1.383 0.000 2.002 105 K HA -0.046 4.251 4.320 -0.038 0.000 0.209 105 K C 2.548 178.982 176.600 -0.276 0.000 1.048 105 K CA 1.306 57.153 56.287 -0.733 0.000 0.930 105 K CB -0.023 32.176 32.500 -0.501 0.000 0.714 105 K HN 0.286 nan 8.250 nan 0.000 0.438 106 L N 0.553 121.658 121.223 -0.197 0.000 2.217 106 L HA -0.105 4.212 4.340 -0.038 0.000 0.211 106 L C 2.233 179.107 176.870 0.006 0.000 1.107 106 L CA 1.105 55.909 54.840 -0.061 0.000 0.783 106 L CB -0.466 41.562 42.059 -0.051 0.000 0.919 106 L HN 0.320 nan 8.230 nan 0.000 0.442 107 T N 0.280 114.834 114.554 0.001 0.000 2.812 107 T HA -0.093 4.235 4.350 -0.038 0.000 0.264 107 T C 2.012 176.849 174.700 0.229 0.000 1.042 107 T CA 0.968 63.147 62.100 0.132 0.000 1.140 107 T CB -0.155 68.833 68.868 0.200 0.000 0.870 107 T HN 0.185 nan 8.240 nan 0.000 0.445 108 L N 0.818 122.192 121.223 0.252 0.000 2.083 108 L HA -0.028 4.289 4.340 -0.038 0.000 0.209 108 L C 2.976 180.061 176.870 0.359 0.000 1.083 108 L CA 1.287 56.371 54.840 0.407 0.000 0.752 108 L CB -0.968 41.288 42.059 0.328 0.000 0.899 108 L HN 0.365 nan 8.230 nan 0.000 0.433 109 G N 0.198 109.119 108.800 0.202 0.000 2.418 109 G HA2 -0.284 3.654 3.960 -0.038 0.000 0.217 109 G HA3 -0.284 3.654 3.960 -0.038 0.000 0.217 109 G C 1.568 176.566 174.900 0.162 0.000 1.158 109 G CA 0.793 46.007 45.100 0.190 0.000 0.771 109 G HN 0.225 nan 8.290 nan 0.000 0.545 110 L N 0.848 122.141 121.223 0.116 0.000 1.994 110 L HA -0.026 4.292 4.340 -0.038 0.000 0.208 110 L C 2.615 179.511 176.870 0.044 0.000 1.071 110 L CA 1.469 56.353 54.840 0.074 0.000 0.745 110 L CB -0.366 41.736 42.059 0.073 0.000 0.892 110 L HN 0.114 nan 8.230 nan 0.000 0.431 111 I N -1.037 119.575 120.570 0.071 0.000 2.226 111 I HA -0.352 3.795 4.170 -0.038 0.000 0.245 111 I C 2.447 178.395 176.117 -0.282 0.000 1.100 111 I CA 1.664 62.931 61.300 -0.056 0.000 1.374 111 I CB -1.776 36.251 38.000 0.045 0.000 1.057 111 I HN 0.655 nan 8.210 nan 0.000 0.413 112 W N 2.543 123.598 121.300 -0.408 0.000 2.338 112 W HA -0.267 4.370 4.660 -0.038 0.000 0.304 112 W C 2.174 178.515 176.519 -0.297 0.000 1.212 112 W CA 1.333 58.382 57.345 -0.493 0.000 1.264 112 W CB -0.180 29.188 29.460 -0.154 0.000 1.142 112 W HN 0.224 nan 8.180 nan 0.000 0.512 113 N N 0.859 119.422 118.700 -0.229 0.000 2.166 113 N HA -0.179 4.538 4.740 -0.038 0.000 0.186 113 N C 1.665 177.022 175.510 -0.255 0.000 1.019 113 N CA 1.921 54.805 53.050 -0.277 0.000 0.856 113 N CB -0.843 37.593 38.487 -0.086 0.000 0.993 113 N HN 0.295 nan 8.380 nan 0.000 0.426 114 I N 0.593 121.067 120.570 -0.160 0.000 2.315 114 I HA -0.179 3.968 4.170 -0.038 0.000 0.248 114 I C 1.888 177.921 176.117 -0.140 0.000 1.117 114 I CA 0.777 62.117 61.300 0.066 0.000 1.404 114 I CB -0.168 37.859 38.000 0.046 0.000 1.071 114 I HN 0.040 nan 8.210 nan 0.000 0.419 115 I N 0.087 120.224 120.570 -0.722 0.000 2.179 115 I HA -0.299 3.848 4.170 -0.038 0.000 0.242 115 I C 2.495 178.131 176.117 -0.802 0.000 1.088 115 I CA 1.137 61.769 61.300 -1.113 0.000 1.357 115 I CB -0.258 36.861 38.000 -1.468 0.000 1.051 115 I HN 0.194 nan 8.210 nan 0.000 0.409 116 L N 0.478 121.111 121.223 -0.985 0.000 2.012 116 L HA -0.282 4.036 4.340 -0.038 0.000 0.210 116 L C 2.595 179.221 176.870 -0.406 0.000 1.073 116 L CA 2.056 56.441 54.840 -0.758 0.000 0.748 116 L CB -0.986 40.600 42.059 -0.788 0.000 0.891 116 L HN 0.262 nan 8.230 nan 0.000 0.431 117 H N -1.554 117.273 119.070 -0.404 0.000 2.251 117 H HA -0.250 4.284 4.556 -0.038 0.000 0.294 117 H C 1.666 176.746 175.328 -0.414 0.000 1.078 117 H CA 2.439 58.222 56.048 -0.442 0.000 1.246 117 H CB -0.291 29.110 29.762 -0.601 0.000 1.358 117 H HN 0.364 nan 8.280 nan 0.000 0.488 118 W N 0.172 121.351 121.300 -0.201 0.000 3.256 118 W HA 0.080 4.718 4.660 -0.037 0.000 0.269 118 W C 1.601 178.082 176.519 -0.064 0.000 1.310 118 W CA 0.837 58.112 57.345 -0.117 0.000 1.673 118 W CB 0.284 29.812 29.460 0.115 0.000 1.115 118 W HN 0.496 nan 8.180 nan 0.000 0.686 119 Q N -1.209 118.602 119.800 0.020 0.000 2.035 119 Q HA -0.070 4.247 4.340 -0.038 0.000 0.158 119 Q C 1.896 177.851 176.000 -0.075 0.000 0.557 119 Q CA 0.421 56.249 55.803 0.040 0.000 0.817 119 Q CB -0.302 28.511 28.738 0.125 0.000 1.066 119 Q HN -0.191 nan 8.270 nan 0.000 0.353 120 V N 2.239 122.046 119.914 -0.178 0.000 2.380 120 V HA -0.238 3.859 4.120 -0.038 0.000 0.251 120 V C 1.508 177.520 176.094 -0.137 0.000 1.063 120 V CA 2.229 64.439 62.300 -0.150 0.000 1.055 120 V CB -0.499 31.207 31.823 -0.196 0.000 0.657 120 V HN 0.284 nan 8.190 nan 0.000 0.455 121 K N 0.274 120.556 120.400 -0.197 0.000 2.476 121 K HA 0.086 4.383 4.320 -0.038 0.000 0.196 121 K C 1.216 177.718 176.600 -0.162 0.000 1.025 121 K CA -0.070 56.108 56.287 -0.182 0.000 1.138 121 K CB -0.103 32.258 32.500 -0.232 0.000 0.860 121 K HN 0.392 nan 8.250 nan 0.000 0.515 122 N N 0.363 118.991 118.700 -0.121 0.000 2.416 122 N HA -0.064 4.654 4.740 -0.038 0.000 0.177 122 N C 1.600 177.082 175.510 -0.047 0.000 1.036 122 N CA 0.428 53.430 53.050 -0.081 0.000 0.901 122 N CB 0.128 38.591 38.487 -0.039 0.000 0.976 122 N HN -0.074 nan 8.380 nan 0.000 0.444 123 V N 1.691 121.582 119.914 -0.037 0.000 2.231 123 V HA -0.280 3.817 4.120 -0.038 0.000 0.248 123 V C 2.401 178.482 176.094 -0.022 0.000 1.054 123 V CA 1.955 64.245 62.300 -0.017 0.000 1.015 123 V CB -0.509 31.310 31.823 -0.008 0.000 0.638 123 V HN 0.314 nan 8.190 nan 0.000 0.444 124 M N -0.466 119.113 119.600 -0.034 0.000 2.213 124 M HA -0.168 4.289 4.480 -0.038 0.000 0.263 124 M C 2.081 178.356 176.300 -0.041 0.000 1.062 124 M CA 1.872 57.152 55.300 -0.034 0.000 1.105 124 M CB -0.326 32.248 32.600 -0.043 0.000 1.385 124 M HN 0.129 nan 8.290 nan 0.000 0.417 125 K N -0.046 120.319 120.400 -0.057 0.000 2.103 125 K HA -0.060 4.238 4.320 -0.038 0.000 0.204 125 K C 1.525 178.105 176.600 -0.033 0.000 1.052 125 K CA 1.337 57.591 56.287 -0.055 0.000 0.945 125 K CB -0.279 32.175 32.500 -0.076 0.000 0.722 125 K HN 0.420 nan 8.250 nan 0.000 0.443 126 N N 1.040 119.726 118.700 -0.024 0.000 2.244 126 N HA -0.084 4.634 4.740 -0.038 0.000 0.183 126 N C 1.681 177.188 175.510 -0.004 0.000 1.016 126 N CA 0.762 53.806 53.050 -0.010 0.000 0.866 126 N CB -0.074 38.412 38.487 -0.002 0.000 0.980 126 N HN 0.080 nan 8.380 nan 0.000 0.430 127 I N 1.056 121.623 120.570 -0.005 0.000 2.133 127 I HA -0.173 3.975 4.170 -0.038 0.000 0.238 127 I C 2.138 178.255 176.117 -0.001 0.000 1.074 127 I CA 1.096 62.397 61.300 0.001 0.000 1.342 127 I CB -1.058 36.944 38.000 0.003 0.000 1.053 127 I HN 0.161 nan 8.210 nan 0.000 0.404 128 M N 0.629 120.224 119.600 -0.009 0.000 2.106 128 M HA -0.206 4.252 4.480 -0.038 0.000 0.259 128 M C 2.393 178.687 176.300 -0.010 0.000 1.068 128 M CA 2.093 57.386 55.300 -0.011 0.000 1.100 128 M CB -0.757 31.831 32.600 -0.019 0.000 1.351 128 M HN 0.276 nan 8.290 nan 0.000 0.404 129 A N 0.457 123.270 122.820 -0.010 0.000 2.070 129 A HA -0.004 4.294 4.320 -0.038 0.000 0.220 129 A C 2.333 179.916 177.584 -0.001 0.000 1.159 129 A CA 1.806 53.839 52.037 -0.007 0.000 0.656 129 A CB -1.186 17.810 19.000 -0.006 0.000 0.800 129 A HN 0.572 nan 8.150 nan 0.000 0.453 130 G N -0.388 108.413 108.800 0.002 0.000 2.395 130 G HA2 -0.065 3.873 3.960 -0.038 0.000 0.214 130 G HA3 -0.065 3.873 3.960 -0.038 0.000 0.214 130 G C 1.491 176.395 174.900 0.006 0.000 1.177 130 G CA 0.682 45.786 45.100 0.007 0.000 0.794 130 G HN 0.368 nan 8.290 nan 0.000 0.532 131 L N 0.567 121.792 121.223 0.004 0.000 2.034 131 L HA -0.283 4.035 4.340 -0.038 0.000 0.217 131 L C 3.564 180.431 176.870 -0.006 0.000 1.077 131 L CA 2.309 57.149 54.840 -0.001 0.000 0.769 131 L CB -0.864 41.193 42.059 -0.005 0.000 0.890 131 L HN 0.482 nan 8.230 nan 0.000 0.435 132 Q N -0.232 119.564 119.800 -0.006 0.000 2.364 132 Q HA -0.230 4.087 4.340 -0.038 0.000 0.209 132 Q C 1.944 177.942 176.000 -0.004 0.000 0.977 132 Q CA 1.551 57.350 55.803 -0.007 0.000 0.885 132 Q CB -0.698 28.036 28.738 -0.007 0.000 0.941 132 Q HN 0.688 nan 8.270 nan 0.000 0.464 133 Q N -0.439 119.361 119.800 0.001 0.000 2.360 133 Q HA 0.068 4.386 4.340 -0.038 0.000 0.202 133 Q C -0.323 175.681 176.000 0.006 0.000 0.915 133 Q CA 0.827 56.633 55.803 0.004 0.000 0.943 133 Q CB 0.307 29.050 28.738 0.008 0.000 1.064 133 Q HN 0.409 nan 8.270 nan 0.000 0.511 134 T N 2.336 116.891 114.554 0.002 0.000 2.863 134 T HA 0.373 4.701 4.350 -0.038 0.000 0.285 134 T C -0.467 174.227 174.700 -0.011 0.000 1.009 134 T CA -0.750 61.352 62.100 0.002 0.000 0.989 134 T CB 1.168 70.041 68.868 0.009 0.000 1.004 134 T HN 0.499 nan 8.240 nan 0.000 0.455 135 N N 1.541 120.235 118.700 -0.010 0.000 2.530 135 N HA 0.315 5.033 4.740 -0.038 0.000 0.283 135 N C 0.923 176.402 175.510 -0.051 0.000 1.238 135 N CA -0.527 52.505 53.050 -0.030 0.000 0.971 135 N CB 0.770 39.242 38.487 -0.025 0.000 1.195 135 N HN 0.349 nan 8.380 nan 0.000 0.583 136 S N -0.212 115.435 115.700 -0.089 0.000 2.368 136 S HA -0.124 4.323 4.470 -0.038 0.000 0.224 136 S C 1.446 175.963 174.600 -0.138 0.000 1.029 136 S CA 0.871 58.981 58.200 -0.150 0.000 0.988 136 S CB -0.359 62.727 63.200 -0.191 0.000 0.838 136 S HN 0.715 nan 8.310 nan 0.000 0.462 137 E N 1.224 121.363 120.200 -0.103 0.000 2.049 137 E HA -0.204 4.123 4.350 -0.038 0.000 0.198 137 E C 2.142 178.831 176.600 0.149 0.000 1.007 137 E CA 1.620 57.989 56.400 -0.050 0.000 0.809 137 E CB 0.033 29.730 29.700 -0.005 0.000 0.749 137 E HN 0.270 nan 8.360 nan 0.000 0.450 138 K N -0.169 120.296 120.400 0.109 0.000 2.097 138 K HA -0.111 4.186 4.320 -0.038 0.000 0.206 138 K C 2.115 178.784 176.600 0.115 0.000 1.049 138 K CA 1.326 57.691 56.287 0.131 0.000 0.933 138 K CB -0.647 31.903 32.500 0.084 0.000 0.717 138 K HN 0.308 nan 8.250 nan 0.000 0.442 139 I N 0.289 120.884 120.570 0.041 0.000 2.252 139 I HA -0.196 3.952 4.170 -0.038 0.000 0.245 139 I C 2.348 178.518 176.117 0.089 0.000 1.102 139 I CA 0.926 62.245 61.300 0.032 0.000 1.385 139 I CB -0.320 37.645 38.000 -0.058 0.000 1.064 139 I HN 0.070 nan 8.210 nan 0.000 0.414 140 L N 0.195 121.442 121.223 0.041 0.000 1.989 140 L HA -0.236 4.081 4.340 -0.038 0.000 0.211 140 L C 2.312 179.505 176.870 0.537 0.000 1.071 140 L CA 1.755 56.720 54.840 0.208 0.000 0.749 140 L CB -0.696 41.395 42.059 0.054 0.000 0.890 140 L HN 0.157 nan 8.230 nan 0.000 0.431 141 L N -0.918 120.638 121.223 0.555 0.000 2.013 141 L HA -0.258 4.059 4.340 -0.038 0.000 0.212 141 L C 2.625 179.643 176.870 0.247 0.000 1.073 141 L CA 2.334 57.374 54.840 0.334 0.000 0.753 141 L CB -0.989 41.193 42.059 0.204 0.000 0.890 141 L HN 0.449 nan 8.230 nan 0.000 0.432 142 S N -1.454 114.385 115.700 0.231 0.000 2.359 142 S HA -0.292 4.155 4.470 -0.038 0.000 0.224 142 S C 1.646 176.417 174.600 0.285 0.000 1.035 142 S CA 1.478 59.796 58.200 0.197 0.000 1.018 142 S CB -1.322 61.982 63.200 0.173 0.000 0.876 142 S HN 0.719 nan 8.310 nan 0.000 0.448 143 W N 2.678 124.076 121.300 0.163 0.000 2.342 143 W HA -0.145 4.491 4.660 -0.040 0.000 0.297 143 W C 1.931 178.577 176.519 0.211 0.000 1.213 143 W CA 1.120 58.593 57.345 0.213 0.000 1.251 143 W CB -0.500 29.151 29.460 0.319 0.000 1.136 143 W HN 0.033 nan 8.180 nan 0.000 0.526 144 V N 1.597 121.687 119.914 0.294 0.000 2.261 144 V HA -0.322 3.776 4.120 -0.038 0.000 0.246 144 V C 2.521 178.555 176.094 -0.101 0.000 1.047 144 V CA 2.465 64.770 62.300 0.008 0.000 1.015 144 V CB -0.926 31.053 31.823 0.260 0.000 0.642 144 V HN 0.168 nan 8.190 nan 0.000 0.446 145 R N -0.360 120.125 120.500 -0.024 0.000 2.083 145 R HA -0.228 4.089 4.340 -0.038 0.000 0.237 145 R C 2.425 178.692 176.300 -0.054 0.000 1.137 145 R CA 1.949 58.018 56.100 -0.051 0.000 0.951 145 R CB -0.404 29.888 30.300 -0.013 0.000 0.851 145 R HN 0.601 nan 8.270 nan 0.000 0.434 146 Q N -0.016 119.775 119.800 -0.014 0.000 2.050 146 Q HA -0.096 4.221 4.340 -0.038 0.000 0.202 146 Q C 2.284 178.223 176.000 -0.102 0.000 0.980 146 Q CA 1.831 57.623 55.803 -0.020 0.000 0.840 146 Q CB -0.017 28.748 28.738 0.045 0.000 0.898 146 Q HN 0.219 nan 8.270 nan 0.000 0.424 147 S N 0.472 116.048 115.700 -0.206 0.000 2.387 147 S HA -0.153 4.294 4.470 -0.038 0.000 0.230 147 S C 1.963 176.381 174.600 -0.303 0.000 1.035 147 S CA 1.742 59.747 58.200 -0.324 0.000 1.014 147 S CB -0.451 62.457 63.200 -0.485 0.000 0.836 147 S HN 0.644 nan 8.310 nan 0.000 0.466 148 T N -1.170 113.226 114.554 -0.263 0.000 3.163 148 T HA 0.366 4.693 4.350 -0.038 0.000 0.252 148 T C 1.600 176.259 174.700 -0.069 0.000 1.056 148 T CA 0.424 62.373 62.100 -0.252 0.000 0.947 148 T CB -0.118 68.554 68.868 -0.326 0.000 1.016 148 T HN 0.363 nan 8.240 nan 0.000 0.554 149 R N 2.556 123.026 120.500 -0.050 0.000 2.117 149 R HA -0.019 4.298 4.340 -0.038 0.000 0.243 149 R C 1.841 178.135 176.300 -0.009 0.000 1.143 149 R CA 1.771 57.855 56.100 -0.027 0.000 0.968 149 R CB -1.532 28.749 30.300 -0.032 0.000 0.863 149 R HN 0.559 nan 8.270 nan 0.000 0.444 150 N N -0.338 118.369 118.700 0.013 0.000 2.313 150 N HA 0.058 4.775 4.740 -0.038 0.000 0.207 150 N C -1.125 174.240 175.510 -0.242 0.000 1.141 150 N CA 0.203 53.189 53.050 -0.107 0.000 0.830 150 N CB 0.330 38.699 38.487 -0.197 0.000 1.008 150 N HN 0.573 nan 8.380 nan 0.000 0.481 151 Y N 0.912 121.073 120.300 -0.232 0.000 2.712 151 Y HA 0.295 4.825 4.550 -0.033 0.000 0.328 151 Y C -1.440 174.405 175.900 -0.091 0.000 0.995 151 Y CA -2.178 55.759 58.100 -0.272 0.000 1.283 151 Y CB 1.491 39.648 38.460 -0.505 0.000 1.092 151 Y HN -0.015 nan 8.280 nan 0.000 0.519 152 P HA -0.159 nan 4.420 nan 0.000 0.225 152 P C 0.337 177.693 177.300 0.092 0.000 1.148 152 P CA 1.201 64.338 63.100 0.062 0.000 0.779 152 P CB 0.521 32.243 31.700 0.037 0.000 0.780 153 Q N -0.662 119.246 119.800 0.181 0.000 2.432 153 Q HA 0.092 4.410 4.340 -0.038 0.000 0.205 153 Q C 0.661 176.733 176.000 0.120 0.000 0.945 153 Q CA 0.415 56.315 55.803 0.161 0.000 0.924 153 Q CB -0.351 28.524 28.738 0.230 0.000 1.016 153 Q HN 0.121 nan 8.270 nan 0.000 0.503 154 V N 2.068 122.047 119.914 0.109 0.000 2.435 154 V HA 0.308 4.406 4.120 -0.038 0.000 0.290 154 V C -0.407 175.645 176.094 -0.069 0.000 1.030 154 V CA -0.800 61.498 62.300 -0.002 0.000 0.881 154 V CB 1.603 33.396 31.823 -0.049 0.000 0.983 154 V HN 0.301 nan 8.190 nan 0.000 0.445 155 N N 4.031 122.658 118.700 -0.123 0.000 2.640 155 N HA 0.287 5.004 4.740 -0.038 0.000 0.262 155 N C -1.448 173.949 175.510 -0.188 0.000 1.174 155 N CA -0.325 52.652 53.050 -0.123 0.000 0.791 155 N CB 1.750 40.191 38.487 -0.076 0.000 1.279 155 N HN 0.409 nan 8.380 nan 0.000 0.535 156 V N 5.457 125.225 119.914 -0.243 0.000 2.427 156 V HA 0.177 4.274 4.120 -0.038 0.000 0.268 156 V C 1.387 177.360 176.094 -0.202 0.000 1.046 156 V CA -0.074 62.033 62.300 -0.322 0.000 0.970 156 V CB 0.782 32.334 31.823 -0.451 0.000 1.001 156 V HN 0.661 nan 8.190 nan 0.000 0.476 157 I N 1.889 122.360 120.570 -0.165 0.000 4.338 157 I HA 0.465 4.612 4.170 -0.038 0.000 0.329 157 I C 0.184 176.254 176.117 -0.080 0.000 1.378 157 I CA -0.279 60.964 61.300 -0.095 0.000 1.170 157 I CB 0.493 38.463 38.000 -0.049 0.000 1.206 157 I HN 0.685 nan 8.210 nan 0.000 0.432 158 N N -0.105 118.532 118.700 -0.104 0.000 3.277 158 N HA 0.370 5.088 4.740 -0.038 0.000 0.278 158 N C -0.966 174.524 175.510 -0.034 0.000 1.544 158 N CA -0.766 52.268 53.050 -0.027 0.000 0.869 158 N CB 0.270 38.812 38.487 0.092 0.000 1.584 158 N HN -0.071 nan 8.380 nan 0.000 0.564 159 F N -0.609 119.534 119.950 0.321 0.000 2.684 159 F HA 0.355 4.875 4.527 -0.013 0.000 0.298 159 F C 1.229 177.145 175.800 0.193 0.000 1.120 159 F CA 0.002 58.160 58.000 0.262 0.000 1.332 159 F CB -0.097 38.953 39.000 0.084 0.000 0.986 159 F HN 0.762 nan 8.300 nan 0.000 0.524 160 T N -4.853 109.938 114.554 0.395 0.000 1.850 160 T HA 0.042 4.369 4.350 -0.038 0.000 0.176 160 T C 1.986 176.893 174.700 0.345 0.000 0.702 160 T CA 0.699 62.982 62.100 0.304 0.000 1.184 160 T CB -0.572 68.427 68.868 0.218 0.000 3.221 160 T HN 0.016 nan 8.240 nan 0.000 0.405 161 T N 0.877 115.560 114.554 0.216 0.000 2.897 161 T HA -0.078 4.249 4.350 -0.038 0.000 0.271 161 T C 1.989 176.764 174.700 0.125 0.000 1.084 161 T CA 1.564 63.752 62.100 0.146 0.000 1.123 161 T CB -1.191 67.719 68.868 0.071 0.000 0.865 161 T HN 0.363 nan 8.240 nan 0.000 0.496 162 S N 0.140 115.904 115.700 0.107 0.000 2.595 162 S HA 0.041 4.488 4.470 -0.038 0.000 0.235 162 S C 0.506 174.952 174.600 -0.256 0.000 0.974 162 S CA 0.482 58.590 58.200 -0.152 0.000 0.942 162 S CB -0.472 62.505 63.200 -0.372 0.000 0.766 162 S HN 0.828 nan 8.310 nan 0.000 0.536 163 W N 0.428 121.757 121.300 0.049 0.000 2.870 163 W HA 0.374 5.036 4.660 0.004 0.000 0.358 163 W C 2.003 178.562 176.519 0.066 0.000 1.043 163 W CA -0.508 56.883 57.345 0.076 0.000 1.692 163 W CB -0.500 29.037 29.460 0.128 0.000 1.100 163 W HN 0.046 nan 8.180 nan 0.000 0.557 164 S N 1.139 116.969 115.700 0.216 0.000 2.353 164 S HA -0.254 4.193 4.470 -0.038 0.000 0.222 164 S C 1.427 176.079 174.600 0.086 0.000 1.035 164 S CA 2.172 60.456 58.200 0.140 0.000 1.025 164 S CB -0.704 62.548 63.200 0.087 0.000 0.902 164 S HN 0.491 nan 8.310 nan 0.000 0.440 165 D N 0.692 121.118 120.400 0.045 0.000 2.403 165 D HA 0.081 4.699 4.640 -0.038 0.000 0.227 165 D C 1.293 177.602 176.300 0.015 0.000 0.995 165 D CA 0.993 55.000 54.000 0.012 0.000 0.928 165 D CB -0.926 39.867 40.800 -0.011 0.000 0.887 165 D HN 0.450 nan 8.370 nan 0.000 0.529 166 G N -0.166 108.668 108.800 0.057 0.000 2.284 166 G HA2 -0.404 3.533 3.960 -0.038 0.000 0.261 166 G HA3 -0.404 3.533 3.960 -0.038 0.000 0.261 166 G C 1.069 176.009 174.900 0.065 0.000 0.997 166 G CA 0.638 45.762 45.100 0.040 0.000 0.621 166 G HN 0.452 nan 8.290 nan 0.000 0.534 167 L N 0.287 121.546 121.223 0.060 0.000 2.005 167 L HA 0.145 4.462 4.340 -0.038 0.000 0.207 167 L C 3.377 180.374 176.870 0.212 0.000 1.072 167 L CA 1.829 56.766 54.840 0.163 0.000 0.744 167 L CB -0.805 41.344 42.059 0.151 0.000 0.895 167 L HN 0.376 nan 8.230 nan 0.000 0.433 168 A N 0.119 122.928 122.820 -0.019 0.000 1.917 168 A HA -0.253 4.044 4.320 -0.038 0.000 0.219 168 A C 2.226 179.806 177.584 -0.007 0.000 1.182 168 A CA 1.953 53.839 52.037 -0.251 0.000 0.633 168 A CB -0.804 17.679 19.000 -0.861 0.000 0.819 168 A HN 0.328 nan 8.150 nan 0.000 0.448 169 L N 0.525 121.922 121.223 0.290 0.000 2.017 169 L HA -0.165 4.153 4.340 -0.038 0.000 0.208 169 L C 1.940 179.035 176.870 0.375 0.000 1.073 169 L CA 2.201 57.364 54.840 0.539 0.000 0.745 169 L CB -0.964 41.430 42.059 0.557 0.000 0.894 169 L HN 0.384 nan 8.230 nan 0.000 0.432 170 N N -0.108 118.806 118.700 0.356 0.000 2.106 170 N HA -0.123 4.594 4.740 -0.038 0.000 0.188 170 N C 1.813 177.624 175.510 0.501 0.000 1.029 170 N CA 1.508 54.873 53.050 0.524 0.000 0.848 170 N CB -0.259 38.542 38.487 0.523 0.000 1.007 170 N HN 0.489 nan 8.380 nan 0.000 0.423 171 A N 1.705 124.671 122.820 0.245 0.000 1.892 171 A HA -0.173 4.124 4.320 -0.038 0.000 0.218 171 A C 2.284 179.531 177.584 -0.562 0.000 1.188 171 A CA 1.296 52.937 52.037 -0.660 0.000 0.631 171 A CB -0.910 17.485 19.000 -1.009 0.000 0.822 171 A HN 0.279 nan 8.150 nan 0.000 0.447 172 L N -0.108 120.988 121.223 -0.211 0.000 2.042 172 L HA -0.139 4.178 4.340 -0.038 0.000 0.210 172 L C 2.231 179.130 176.870 0.049 0.000 1.076 172 L CA 1.940 56.703 54.840 -0.128 0.000 0.749 172 L CB -0.358 41.723 42.059 0.037 0.000 0.893 172 L HN 0.464 nan 8.230 nan 0.000 0.432 173 I N -1.449 119.244 120.570 0.205 0.000 2.315 173 I HA -0.285 3.862 4.170 -0.038 0.000 0.248 173 I C 2.525 178.763 176.117 0.202 0.000 1.117 173 I CA 1.277 62.747 61.300 0.283 0.000 1.404 173 I CB -0.700 37.544 38.000 0.407 0.000 1.071 173 I HN 0.422 nan 8.210 nan 0.000 0.419 174 H N 0.984 120.066 119.070 0.019 0.000 2.353 174 H HA -0.177 4.355 4.556 -0.039 0.000 0.300 174 H C 2.546 177.776 175.328 -0.164 0.000 1.090 174 H CA 1.989 57.936 56.048 -0.168 0.000 1.327 174 H CB 0.262 29.917 29.762 -0.179 0.000 1.383 174 H HN 0.375 nan 8.280 nan 0.000 0.508 175 S N -0.111 115.414 115.700 -0.293 0.000 2.383 175 S HA -0.192 4.255 4.470 -0.038 0.000 0.229 175 S C 1.830 176.133 174.600 -0.495 0.000 1.030 175 S CA 1.383 59.358 58.200 -0.375 0.000 1.002 175 S CB -0.520 62.351 63.200 -0.548 0.000 0.829 175 S HN 0.574 nan 8.310 nan 0.000 0.467 176 H N 0.673 119.673 119.070 -0.116 0.000 2.431 176 H HA 0.301 4.836 4.556 -0.035 0.000 0.295 176 H C 0.406 175.694 175.328 -0.066 0.000 1.038 176 H CA 0.621 56.635 56.048 -0.057 0.000 1.360 176 H CB 0.213 29.983 29.762 0.014 0.000 1.433 176 H HN 0.239 nan 8.280 nan 0.000 0.536 177 R N 1.418 121.910 120.500 -0.015 0.000 2.564 177 R HA 0.178 4.496 4.340 -0.038 0.000 0.282 177 R C -2.114 174.061 176.300 -0.208 0.000 1.573 177 R CA -1.762 54.314 56.100 -0.041 0.000 1.588 177 R CB 0.773 31.117 30.300 0.073 0.000 1.154 177 R HN 0.251 nan 8.270 nan 0.000 0.606 178 P HA -0.153 nan 4.420 nan 0.000 0.226 178 P C 0.614 177.758 177.300 -0.260 0.000 1.153 178 P CA 1.051 63.783 63.100 -0.613 0.000 0.777 178 P CB 0.303 31.712 31.700 -0.486 0.000 0.794 179 D N -0.079 120.252 120.400 -0.115 0.000 2.264 179 D HA -0.142 4.475 4.640 -0.038 0.000 0.208 179 D C 1.867 178.204 176.300 0.061 0.000 0.966 179 D CA 0.758 54.751 54.000 -0.011 0.000 0.864 179 D CB -1.009 39.793 40.800 0.004 0.000 0.933 179 D HN 0.160 nan 8.370 nan 0.000 0.499 180 L N -1.152 120.127 121.223 0.093 0.000 2.313 180 L HA 0.172 4.489 4.340 -0.038 0.000 0.214 180 L C 0.122 177.264 176.870 0.454 0.000 1.119 180 L CA 0.177 55.177 54.840 0.266 0.000 0.809 180 L CB -0.366 41.919 42.059 0.377 0.000 0.933 180 L HN 0.213 nan 8.230 nan 0.000 0.449 181 F N -3.679 116.446 119.950 0.292 0.000 3.194 181 F HA 0.394 4.897 4.527 -0.039 0.000 0.327 181 F C -1.610 174.379 175.800 0.315 0.000 1.141 181 F CA -1.879 56.293 58.000 0.285 0.000 0.862 181 F CB 0.822 40.030 39.000 0.347 0.000 1.447 181 F HN -0.312 nan 8.300 nan 0.000 0.479 182 D N 1.545 122.201 120.400 0.426 0.000 2.349 182 D HA 0.140 4.758 4.640 -0.038 0.000 0.232 182 D C 0.543 176.929 176.300 0.144 0.000 1.071 182 D CA -0.630 53.498 54.000 0.213 0.000 0.832 182 D CB 0.926 41.828 40.800 0.170 0.000 1.086 182 D HN 0.681 nan 8.370 nan 0.000 0.504 183 W N 4.849 125.946 121.300 -0.338 0.000 2.302 183 W HA -0.288 4.347 4.660 -0.041 0.000 0.320 183 W C 0.864 177.337 176.519 -0.077 0.000 1.241 183 W CA 1.150 58.310 57.345 -0.309 0.000 1.264 183 W CB -0.031 29.244 29.460 -0.309 0.000 1.154 183 W HN 0.519 nan 8.180 nan 0.000 0.483 184 N N 0.495 119.111 118.700 -0.140 0.000 2.205 184 N HA -0.182 4.535 4.740 -0.038 0.000 0.186 184 N C 1.732 177.087 175.510 -0.258 0.000 1.015 184 N CA 2.138 55.033 53.050 -0.258 0.000 0.862 184 N CB -0.924 37.510 38.487 -0.089 0.000 0.986 184 N HN 0.183 nan 8.380 nan 0.000 0.429 185 S N 0.003 115.611 115.700 -0.154 0.000 2.555 185 S HA 0.044 4.491 4.470 -0.038 0.000 0.230 185 S C 1.984 176.431 174.600 -0.254 0.000 0.978 185 S CA 0.192 58.301 58.200 -0.152 0.000 0.934 185 S CB -0.172 62.990 63.200 -0.064 0.000 0.766 185 S HN 0.024 nan 8.310 nan 0.000 0.533 186 V N 1.224 120.919 119.914 -0.365 0.000 2.599 186 V HA -0.012 4.086 4.120 -0.038 0.000 0.245 186 V C 2.460 178.255 176.094 -0.499 0.000 1.046 186 V CA 1.013 63.030 62.300 -0.472 0.000 1.065 186 V CB -0.187 31.354 31.823 -0.470 0.000 0.703 186 V HN 0.451 nan 8.190 nan 0.000 0.464 187 V N 1.039 120.546 119.914 -0.678 0.000 2.490 187 V HA -0.176 3.922 4.120 -0.038 0.000 0.250 187 V C 2.331 178.238 176.094 -0.311 0.000 1.061 187 V CA 2.124 64.092 62.300 -0.554 0.000 1.064 187 V CB -0.878 30.583 31.823 -0.604 0.000 0.670 187 V HN 0.718 nan 8.190 nan 0.000 0.461 188 S N -0.616 114.927 115.700 -0.261 0.000 2.575 188 S HA 0.065 4.513 4.470 -0.038 0.000 0.215 188 S C 1.098 175.607 174.600 -0.151 0.000 0.966 188 S CA -0.067 58.031 58.200 -0.171 0.000 0.911 188 S CB -0.200 62.921 63.200 -0.132 0.000 0.780 188 S HN 0.513 nan 8.310 nan 0.000 0.514 189 Q N 2.126 121.817 119.800 -0.182 0.000 2.534 189 Q HA 0.455 4.772 4.340 -0.038 0.000 0.223 189 Q C 1.323 177.246 176.000 -0.129 0.000 1.239 189 Q CA 0.307 56.020 55.803 -0.150 0.000 0.936 189 Q CB 0.163 28.793 28.738 -0.180 0.000 1.457 189 Q HN 0.500 nan 8.270 nan 0.000 0.547 190 Q N 2.166 121.907 119.800 -0.099 0.000 2.242 190 Q HA -0.155 4.162 4.340 -0.038 0.000 0.211 190 Q C 1.084 177.043 176.000 -0.068 0.000 0.992 190 Q CA 1.846 57.602 55.803 -0.078 0.000 0.889 190 Q CB -0.653 28.049 28.738 -0.060 0.000 0.913 190 Q HN 0.649 nan 8.270 nan 0.000 0.422 191 S N -0.471 115.189 115.700 -0.067 0.000 2.455 191 S HA 0.503 4.950 4.470 -0.038 0.000 0.278 191 S C 1.345 175.907 174.600 -0.062 0.000 1.216 191 S CA 0.191 58.358 58.200 -0.054 0.000 1.055 191 S CB 0.775 63.947 63.200 -0.048 0.000 0.939 191 S HN 0.735 nan 8.310 nan 0.000 0.494 192 A N 5.062 127.854 122.820 -0.047 0.000 1.898 192 A HA -0.016 4.282 4.320 -0.038 0.000 0.216 192 A C 2.292 179.851 177.584 -0.041 0.000 1.181 192 A CA 2.079 54.091 52.037 -0.041 0.000 0.620 192 A CB -1.465 17.524 19.000 -0.018 0.000 0.819 192 A HN 0.777 nan 8.150 nan 0.000 0.442 193 T N -0.720 113.819 114.554 -0.025 0.000 2.699 193 T HA -0.156 4.171 4.350 -0.038 0.000 0.268 193 T C 2.466 177.142 174.700 -0.040 0.000 1.036 193 T CA 2.596 64.686 62.100 -0.016 0.000 1.147 193 T CB -0.367 68.504 68.868 0.004 0.000 0.862 193 T HN 0.774 nan 8.240 nan 0.000 0.446 194 Q N 1.129 120.900 119.800 -0.049 0.000 2.187 194 Q HA -0.001 4.316 4.340 -0.038 0.000 0.199 194 Q C 2.196 178.145 176.000 -0.085 0.000 0.957 194 Q CA 1.012 56.781 55.803 -0.056 0.000 0.857 194 Q CB -0.560 28.146 28.738 -0.052 0.000 0.929 194 Q HN 0.597 nan 8.270 nan 0.000 0.453 195 R N 0.013 120.446 120.500 -0.112 0.000 2.096 195 R HA 0.022 4.339 4.340 -0.038 0.000 0.235 195 R C 2.387 178.598 176.300 -0.148 0.000 1.127 195 R CA 1.366 57.383 56.100 -0.138 0.000 0.968 195 R CB -0.475 29.747 30.300 -0.131 0.000 0.861 195 R HN 0.474 nan 8.270 nan 0.000 0.440 196 L N 0.954 122.039 121.223 -0.231 0.000 2.027 196 L HA -0.161 4.156 4.340 -0.038 0.000 0.206 196 L C 2.321 178.701 176.870 -0.817 0.000 1.074 196 L CA 1.499 55.998 54.840 -0.568 0.000 0.745 196 L CB -0.431 41.386 42.059 -0.403 0.000 0.898 196 L HN 0.211 nan 8.230 nan 0.000 0.433 197 E N -1.024 118.983 120.200 -0.322 0.000 2.110 197 E HA -0.269 4.059 4.350 -0.038 0.000 0.193 197 E C 2.043 178.593 176.600 -0.083 0.000 0.988 197 E CA 1.052 57.390 56.400 -0.103 0.000 0.804 197 E CB -0.378 29.336 29.700 0.024 0.000 0.745 197 E HN 0.520 nan 8.360 nan 0.000 0.458 198 H N 1.440 120.396 119.070 -0.190 0.000 2.267 198 H HA -0.077 4.457 4.556 -0.037 0.000 0.297 198 H C 2.048 177.264 175.328 -0.187 0.000 1.080 198 H CA 1.982 57.922 56.048 -0.180 0.000 1.278 198 H CB -0.099 29.523 29.762 -0.233 0.000 1.365 198 H HN 0.164 nan 8.280 nan 0.000 0.489 199 A N 0.765 123.493 122.820 -0.153 0.000 1.902 199 A HA -0.150 4.147 4.320 -0.038 0.000 0.217 199 A C 2.349 179.947 177.584 0.023 0.000 1.181 199 A CA 1.564 53.537 52.037 -0.107 0.000 0.623 199 A CB -1.105 17.907 19.000 0.020 0.000 0.818 199 A HN 0.388 nan 8.150 nan 0.000 0.443 200 F N 0.911 120.896 119.950 0.058 0.000 2.126 200 F HA -0.166 4.353 4.527 -0.014 0.000 0.299 200 F C 2.302 178.107 175.800 0.008 0.000 1.096 200 F CA 1.020 59.056 58.000 0.060 0.000 1.255 200 F CB -1.058 37.936 39.000 -0.010 0.000 0.997 200 F HN 0.225 nan 8.300 nan 0.000 0.479 201 N N 0.489 119.273 118.700 0.140 0.000 2.106 201 N HA -0.126 4.591 4.740 -0.038 0.000 0.188 201 N C 2.055 177.624 175.510 0.097 0.000 1.029 201 N CA 1.131 54.267 53.050 0.143 0.000 0.848 201 N CB -0.602 37.995 38.487 0.183 0.000 1.007 201 N HN 0.202 nan 8.380 nan 0.000 0.423 202 I N 1.681 122.215 120.570 -0.060 0.000 2.163 202 I HA -0.264 3.884 4.170 -0.038 0.000 0.243 202 I C 2.270 178.436 176.117 0.082 0.000 1.085 202 I CA 1.216 62.506 61.300 -0.018 0.000 1.347 202 I CB -0.346 37.573 38.000 -0.135 0.000 1.044 202 I HN 0.080 nan 8.210 nan 0.000 0.408 203 A N -0.051 122.838 122.820 0.115 0.000 1.933 203 A HA -0.245 4.052 4.320 -0.038 0.000 0.218 203 A C 2.351 179.957 177.584 0.036 0.000 1.175 203 A CA 2.008 54.123 52.037 0.129 0.000 0.628 203 A CB -0.529 18.609 19.000 0.231 0.000 0.814 203 A HN 0.360 nan 8.150 nan 0.000 0.444 204 R N -1.364 119.097 120.500 -0.064 0.000 2.062 204 R HA -0.058 4.259 4.340 -0.038 0.000 0.229 204 R C 1.653 177.715 176.300 -0.397 0.000 1.128 204 R CA 1.899 57.805 56.100 -0.324 0.000 0.960 204 R CB -0.762 29.175 30.300 -0.605 0.000 0.855 204 R HN 0.517 nan 8.270 nan 0.000 0.432 205 Y N 0.229 120.564 120.300 0.058 0.000 2.347 205 Y HA 0.129 4.662 4.550 -0.027 0.000 0.294 205 Y C 2.215 178.145 175.900 0.050 0.000 1.117 205 Y CA 0.698 58.825 58.100 0.045 0.000 1.184 205 Y CB -0.055 38.425 38.460 0.034 0.000 1.047 205 Y HN 0.069 nan 8.280 nan 0.000 0.546 206 Q N -0.286 119.620 119.800 0.176 0.000 2.212 206 Q HA 0.107 4.424 4.340 -0.038 0.000 0.199 206 Q C 1.821 177.881 176.000 0.101 0.000 0.950 206 Q CA 0.957 56.844 55.803 0.139 0.000 0.863 206 Q CB 0.149 28.976 28.738 0.149 0.000 0.944 206 Q HN 0.494 nan 8.270 nan 0.000 0.465 207 L N -1.114 120.156 121.223 0.078 0.000 2.638 207 L HA 0.287 4.604 4.340 -0.038 0.000 0.232 207 L C 1.023 177.905 176.870 0.021 0.000 1.099 207 L CA 0.463 55.335 54.840 0.053 0.000 0.883 207 L CB 0.312 42.408 42.059 0.061 0.000 1.136 207 L HN 0.330 nan 8.230 nan 0.000 0.492 208 G N 0.801 109.603 108.800 0.004 0.000 2.157 208 G HA2 -0.223 3.714 3.960 -0.038 0.000 0.248 208 G HA3 -0.223 3.714 3.960 -0.038 0.000 0.248 208 G C 0.205 175.082 174.900 -0.038 0.000 0.979 208 G CA -0.398 44.692 45.100 -0.016 0.000 0.650 208 G HN 0.122 nan 8.290 nan 0.000 0.529 209 I N 1.482 122.030 120.570 -0.037 0.000 2.396 209 I HA 0.324 4.471 4.170 -0.038 0.000 0.289 209 I C 0.781 176.890 176.117 -0.014 0.000 1.056 209 I CA -1.160 60.122 61.300 -0.030 0.000 1.365 209 I CB 0.921 38.896 38.000 -0.042 0.000 1.407 209 I HN 0.304 nan 8.210 nan 0.000 0.509 210 E N 6.898 127.092 120.200 -0.010 0.000 2.415 210 E HA -0.014 4.313 4.350 -0.038 0.000 0.263 210 E C -0.313 176.309 176.600 0.037 0.000 0.995 210 E CA 0.063 56.454 56.400 -0.014 0.000 0.915 210 E CB 0.434 30.123 29.700 -0.017 0.000 0.951 210 E HN 0.278 nan 8.360 nan 0.000 0.449 211 K N 5.988 126.359 120.400 -0.048 0.000 2.054 211 K HA 0.058 4.356 4.320 -0.038 0.000 0.242 211 K C 0.621 177.085 176.600 -0.227 0.000 1.157 211 K CA -0.018 56.169 56.287 -0.168 0.000 1.079 211 K CB 0.018 32.405 32.500 -0.188 0.000 1.331 211 K HN 0.636 nan 8.250 nan 0.000 0.317 212 L N 1.524 122.624 121.223 -0.204 0.000 2.141 212 L HA -0.070 4.248 4.340 -0.038 0.000 0.209 212 L C 0.867 177.537 176.870 -0.334 0.000 1.094 212 L CA 0.976 55.698 54.840 -0.195 0.000 0.763 212 L CB -0.281 41.735 42.059 -0.071 0.000 0.908 212 L HN 0.444 nan 8.230 nan 0.000 0.437 213 L N -0.454 120.381 121.223 -0.646 0.000 2.334 213 L HA 0.384 4.701 4.340 -0.038 0.000 0.275 213 L C -0.780 175.708 176.870 -0.638 0.000 1.036 213 L CA -0.727 53.711 54.840 -0.670 0.000 0.807 213 L CB 1.445 42.938 42.059 -0.944 0.000 1.231 213 L HN -0.102 nan 8.230 nan 0.000 0.438 214 D N 1.604 121.842 120.400 -0.271 0.000 2.228 214 D HA 0.280 4.898 4.640 -0.038 0.000 0.247 214 D C -1.743 174.626 176.300 0.116 0.000 0.995 214 D CA -1.684 52.280 54.000 -0.059 0.000 0.903 214 D CB 2.119 42.902 40.800 -0.027 0.000 1.205 214 D HN 0.167 nan 8.370 nan 0.000 0.459 215 P HA -0.161 nan 4.420 nan 0.000 0.216 215 P C 1.118 178.498 177.300 0.134 0.000 1.150 215 P CA 1.253 64.497 63.100 0.240 0.000 0.843 215 P CB 0.286 32.075 31.700 0.149 0.000 0.787 216 E N -0.486 119.765 120.200 0.085 0.000 2.338 216 E HA -0.169 4.159 4.350 -0.038 0.000 0.197 216 E C 0.821 177.456 176.600 0.058 0.000 1.007 216 E CA 1.072 57.508 56.400 0.060 0.000 0.849 216 E CB -1.045 28.681 29.700 0.043 0.000 0.774 216 E HN 0.337 nan 8.360 nan 0.000 0.506 217 D N 0.956 121.385 120.400 0.048 0.000 2.317 217 D HA -0.027 4.591 4.640 -0.038 0.000 0.211 217 D C 1.913 178.253 176.300 0.067 0.000 0.966 217 D CA 0.574 54.594 54.000 0.034 0.000 0.876 217 D CB 0.406 41.193 40.800 -0.021 0.000 0.927 217 D HN 0.167 nan 8.370 nan 0.000 0.519 218 V N 0.220 120.198 119.914 0.106 0.000 2.743 218 V HA -0.022 4.076 4.120 -0.038 0.000 0.237 218 V C 0.764 176.938 176.094 0.133 0.000 1.113 218 V CA 0.197 62.587 62.300 0.150 0.000 1.141 218 V CB -0.023 31.939 31.823 0.231 0.000 0.873 218 V HN -0.057 nan 8.190 nan 0.000 0.486 219 D N 1.692 122.157 120.400 0.109 0.000 2.545 219 D HA 0.333 4.951 4.640 -0.038 0.000 0.227 219 D C -0.138 176.191 176.300 0.049 0.000 1.150 219 D CA 0.691 54.735 54.000 0.072 0.000 1.046 219 D CB -0.261 40.573 40.800 0.058 0.000 1.098 219 D HN 0.392 nan 8.370 nan 0.000 0.502 220 T N -0.040 114.538 114.554 0.041 0.000 2.893 220 T HA 0.131 4.459 4.350 -0.038 0.000 0.337 220 T C 1.204 175.891 174.700 -0.022 0.000 1.587 220 T CA -0.454 61.660 62.100 0.022 0.000 1.066 220 T CB 0.905 69.807 68.868 0.056 0.000 1.414 220 T HN 0.040 nan 8.240 nan 0.000 0.488 221 T N 2.000 116.492 114.554 -0.103 0.000 2.759 221 T HA -0.016 4.312 4.350 -0.038 0.000 0.269 221 T C 0.147 174.603 174.700 -0.406 0.000 1.042 221 T CA 1.624 63.539 62.100 -0.308 0.000 1.140 221 T CB -0.323 68.222 68.868 -0.538 0.000 0.864 221 T HN 0.583 nan 8.240 nan 0.000 0.455 222 Y N 1.584 121.912 120.300 0.047 0.000 2.837 222 Y HA 0.401 4.926 4.550 -0.041 0.000 0.356 222 Y C -2.603 173.329 175.900 0.054 0.000 1.035 222 Y CA -3.753 54.376 58.100 0.049 0.000 1.165 222 Y CB 0.156 38.638 38.460 0.037 0.000 1.147 222 Y HN 0.078 nan 8.280 nan 0.000 0.628 223 P HA 0.056 nan 4.420 nan 0.000 0.272 223 P C -0.378 177.004 177.300 0.137 0.000 1.223 223 P CA -0.345 62.840 63.100 0.142 0.000 0.784 223 P CB 0.997 32.788 31.700 0.151 0.000 0.923 224 D N 0.599 121.054 120.400 0.093 0.000 2.316 224 D HA 0.044 4.661 4.640 -0.038 0.000 0.245 224 D C 1.207 177.542 176.300 0.060 0.000 1.171 224 D CA -0.194 53.845 54.000 0.065 0.000 0.856 224 D CB 0.627 41.443 40.800 0.028 0.000 1.090 224 D HN 0.203 nan 8.370 nan 0.000 0.476 225 K N 3.402 123.847 120.400 0.076 0.000 1.991 225 K HA -0.214 4.084 4.320 -0.038 0.000 0.212 225 K C 1.382 177.990 176.600 0.014 0.000 1.049 225 K CA 1.248 57.588 56.287 0.089 0.000 0.932 225 K CB 0.131 32.700 32.500 0.114 0.000 0.717 225 K HN 0.299 nan 8.250 nan 0.000 0.441 226 K N 0.330 120.723 120.400 -0.013 0.000 2.032 226 K HA -0.115 4.183 4.320 -0.038 0.000 0.209 226 K C 2.180 178.740 176.600 -0.067 0.000 1.048 226 K CA 2.089 58.342 56.287 -0.056 0.000 0.927 226 K CB -0.090 32.383 32.500 -0.044 0.000 0.712 226 K HN 0.157 nan 8.250 nan 0.000 0.441 227 S N 1.047 116.720 115.700 -0.046 0.000 2.382 227 S HA -0.103 4.344 4.470 -0.038 0.000 0.228 227 S C 2.004 176.571 174.600 -0.056 0.000 1.027 227 S CA 1.092 59.259 58.200 -0.055 0.000 0.991 227 S CB -0.290 62.874 63.200 -0.060 0.000 0.823 227 S HN 0.189 nan 8.310 nan 0.000 0.469 228 I N 1.016 121.548 120.570 -0.063 0.000 2.202 228 I HA -0.155 3.993 4.170 -0.038 0.000 0.242 228 I C 2.350 178.389 176.117 -0.131 0.000 1.091 228 I CA 0.706 61.945 61.300 -0.102 0.000 1.368 228 I CB -0.377 37.527 38.000 -0.160 0.000 1.058 228 I HN 0.203 nan 8.210 nan 0.000 0.410 229 L N 0.691 121.794 121.223 -0.201 0.000 1.997 229 L HA -0.291 4.026 4.340 -0.038 0.000 0.216 229 L C 2.554 179.263 176.870 -0.267 0.000 1.074 229 L CA 2.122 56.708 54.840 -0.424 0.000 0.763 229 L CB -0.683 41.105 42.059 -0.452 0.000 0.890 229 L HN 0.292 nan 8.230 nan 0.000 0.434 230 M N -2.474 117.031 119.600 -0.158 0.000 2.065 230 M HA -0.301 4.157 4.480 -0.038 0.000 0.259 230 M C 2.361 178.636 176.300 -0.043 0.000 1.069 230 M CA 2.225 57.465 55.300 -0.100 0.000 1.110 230 M CB -0.583 31.976 32.600 -0.068 0.000 1.328 230 M HN 0.335 nan 8.290 nan 0.000 0.405 231 Y N 1.356 121.573 120.300 -0.139 0.000 2.128 231 Y HA -0.238 4.257 4.550 -0.092 0.000 0.284 231 Y C 2.055 177.922 175.900 -0.056 0.000 1.154 231 Y CA 1.853 59.891 58.100 -0.104 0.000 1.149 231 Y CB -0.328 38.058 38.460 -0.123 0.000 0.976 231 Y HN 0.266 nan 8.280 nan 0.000 0.505 232 I N -0.420 120.106 120.570 -0.074 0.000 2.454 232 I HA -0.255 3.893 4.170 -0.038 0.000 0.254 232 I C 2.157 178.273 176.117 -0.001 0.000 1.156 232 I CA 1.618 62.905 61.300 -0.022 0.000 1.433 232 I CB -1.770 36.275 38.000 0.075 0.000 1.082 232 I HN 0.250 nan 8.210 nan 0.000 0.432 233 T N 0.521 115.012 114.554 -0.104 0.000 2.746 233 T HA -0.131 4.196 4.350 -0.038 0.000 0.267 233 T C 2.189 176.840 174.700 -0.083 0.000 1.039 233 T CA 1.723 63.748 62.100 -0.125 0.000 1.142 233 T CB -0.176 68.590 68.868 -0.169 0.000 0.866 233 T HN 0.262 nan 8.240 nan 0.000 0.444 234 S N 1.365 116.982 115.700 -0.138 0.000 2.374 234 S HA -0.046 4.401 4.470 -0.038 0.000 0.227 234 S C 2.016 176.535 174.600 -0.134 0.000 1.037 234 S CA 1.017 59.124 58.200 -0.154 0.000 1.024 234 S CB -0.521 62.522 63.200 -0.263 0.000 0.861 234 S HN 0.397 nan 8.310 nan 0.000 0.456 235 L N -0.232 120.912 121.223 -0.132 0.000 2.056 235 L HA -0.084 4.234 4.340 -0.038 0.000 0.207 235 L C 2.243 179.143 176.870 0.050 0.000 1.078 235 L CA 1.371 56.221 54.840 0.018 0.000 0.749 235 L CB -0.655 41.508 42.059 0.175 0.000 0.901 235 L HN 0.281 nan 8.230 nan 0.000 0.433 236 F N 1.248 121.050 119.950 -0.247 0.000 2.161 236 F HA -0.244 4.257 4.527 -0.043 0.000 0.300 236 F C 2.576 178.106 175.800 -0.450 0.000 1.089 236 F CA 1.565 59.112 58.000 -0.754 0.000 1.282 236 F CB -0.283 38.103 39.000 -1.024 0.000 1.010 236 F HN 0.061 nan 8.300 nan 0.000 0.485 237 Q N -0.369 119.367 119.800 -0.106 0.000 2.364 237 Q HA -0.101 4.216 4.340 -0.038 0.000 0.209 237 Q C 1.705 177.589 176.000 -0.194 0.000 0.977 237 Q CA 1.558 57.280 55.803 -0.136 0.000 0.885 237 Q CB -0.109 28.600 28.738 -0.049 0.000 0.941 237 Q HN 0.551 nan 8.270 nan 0.000 0.464 238 V N -4.053 115.756 119.914 -0.175 0.000 3.330 238 V HA 0.335 4.432 4.120 -0.038 0.000 0.309 238 V C 0.176 176.198 176.094 -0.119 0.000 1.481 238 V CA -0.257 61.968 62.300 -0.125 0.000 1.068 238 V CB 0.020 31.805 31.823 -0.064 0.000 0.935 238 V HN 0.001 nan 8.190 nan 0.000 0.453 239 L N 1.139 122.256 121.223 -0.176 0.000 2.313 239 L HA 0.668 4.985 4.340 -0.038 0.000 0.268 239 L C -2.341 174.377 176.870 -0.254 0.000 1.010 239 L CA -2.231 52.516 54.840 -0.155 0.000 0.814 239 L CB 1.934 43.931 42.059 -0.104 0.000 1.304 239 L HN -0.028 nan 8.230 nan 0.000 0.441 240 P HA 0.031 nan 4.420 nan 0.000 0.267 240 P C -1.332 175.933 177.300 -0.058 0.000 1.200 240 P CA -0.092 62.969 63.100 -0.065 0.000 0.772 240 P CB 0.254 32.025 31.700 0.119 0.000 0.855 241 Q N -0.206 119.512 119.800 -0.137 0.000 2.462 241 Q HA 0.325 4.642 4.340 -0.038 0.000 0.395 241 Q C 0.241 176.322 176.000 0.135 0.000 0.911 241 Q CA -0.453 55.227 55.803 -0.205 0.000 1.112 241 Q CB 0.155 28.443 28.738 -0.751 0.000 1.350 241 Q HN 0.519 nan 8.270 nan 0.000 0.407 242 Q N 0.915 120.900 119.800 0.309 0.000 2.296 242 Q HA 0.480 4.798 4.340 -0.038 0.000 0.263 242 Q C 0.030 176.240 176.000 0.349 0.000 1.026 242 Q CA -0.243 55.716 55.803 0.259 0.000 0.912 242 Q CB 0.534 29.395 28.738 0.205 0.000 1.198 242 Q HN 0.467 nan 8.270 nan 0.000 0.407 243 V N -1.378 118.693 119.914 0.263 0.000 3.158 243 V HA 0.947 5.045 4.120 -0.038 0.000 0.315 243 V C 0.014 176.204 176.094 0.160 0.000 1.148 243 V CA -0.716 61.737 62.300 0.255 0.000 1.042 243 V CB 2.180 34.147 31.823 0.239 0.000 1.101 243 V HN 0.723 nan 8.190 nan 0.000 0.448 244 S N 0.465 116.246 115.700 0.136 0.000 2.501 244 S HA 0.852 5.300 4.470 -0.038 0.000 0.301 244 S C -0.713 173.934 174.600 0.078 0.000 1.096 244 S CA -0.605 57.651 58.200 0.094 0.000 1.063 244 S CB 0.579 63.829 63.200 0.083 0.000 1.042 244 S HN 0.663 nan 8.310 nan 0.000 0.494 245 I N 2.343 122.949 120.570 0.060 0.000 2.865 245 I HA 0.466 4.613 4.170 -0.038 0.000 0.302 245 I C -0.237 175.903 176.117 0.037 0.000 1.140 245 I CA -0.664 60.664 61.300 0.047 0.000 1.021 245 I CB 1.937 39.961 38.000 0.040 0.000 1.233 245 I HN 0.667 nan 8.210 nan 0.000 0.427 246 E N 0.000 120.218 120.200 0.031 0.000 2.725 246 E HA 0.000 4.327 4.350 -0.038 0.000 0.291 246 E CA 0.000 56.415 56.400 0.025 0.000 0.976 246 E CB 0.000 29.713 29.700 0.021 0.000 0.812 246 E HN 0.000 nan 8.360 nan 0.000 0.440