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 3igc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRALFYKDGK LFTDNNFLNP VSDNNPAYEV LQHVKIPTHL TDVVVYGQTW DATA SEQUENCE EEALTRLIFV GSDSKGRRQY FYGKMHVQNR NAKRDRIFVR VYNVMKRINS DATA SEQUENCE FINKNIKKSS TDSNYQLAVF MLMETMFFIR FGKMKYLKEN ETVGLLTLKN DATA SEQUENCE KHIEISPDKI VIKFVGKDKV SHEFVVHKSN RLYKPLLKLT DDSSPEEFLF DATA SEQUENCE NKLSERKVYE SIKQFGIRIK DLRTYGVNYT FLYNFWTNVK SISPLPSPKK DATA SEQUENCE LIALTIKQTA EVVGHTPSIS KRAYMATTIL EMVKDKNFLD VVSKTTFDEF DATA SEQUENCE LSIVVDHVKS STD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.422 176.300 0.203 0.000 1.140 1 M CA 0.000 55.370 55.300 0.116 0.000 0.988 1 M CB 0.000 32.683 32.600 0.138 0.000 1.302 2 R N 1.463 122.041 120.500 0.130 0.000 2.438 2 R HA 0.709 5.020 4.340 -0.048 0.000 0.287 2 R C -0.154 176.126 176.300 -0.034 0.000 1.077 2 R CA 0.118 56.262 56.100 0.073 0.000 1.034 2 R CB 0.898 31.219 30.300 0.035 0.000 0.993 2 R HN 0.767 nan 8.270 nan 0.000 0.459 3 A N 6.392 129.107 122.820 -0.176 0.000 2.350 3 A HA 0.308 4.599 4.320 -0.048 0.000 0.293 3 A C -0.298 176.965 177.584 -0.536 0.000 1.231 3 A CA -0.559 51.099 52.037 -0.632 0.000 0.883 3 A CB -0.053 18.567 19.000 -0.633 0.000 1.133 3 A HN 0.707 nan 8.150 nan 0.000 0.533 4 L N 1.840 122.767 121.223 -0.494 0.000 2.360 4 L HA 0.576 4.887 4.340 -0.048 0.000 0.271 4 L C -0.734 175.924 176.870 -0.353 0.000 1.057 4 L CA -0.549 54.132 54.840 -0.264 0.000 0.803 4 L CB 1.173 43.153 42.059 -0.133 0.000 1.207 4 L HN 0.611 nan 8.230 nan 0.000 0.445 5 F N 0.560 120.588 119.950 0.131 0.000 2.436 5 F HA 0.359 4.856 4.527 -0.050 0.000 0.340 5 F C -0.263 175.798 175.800 0.435 0.000 1.113 5 F CA -0.506 57.655 58.000 0.269 0.000 1.022 5 F CB 1.125 40.285 39.000 0.266 0.000 1.128 5 F HN 0.217 nan 8.300 nan 0.000 0.466 6 Y N 3.353 123.864 120.300 0.352 0.000 2.341 6 Y HA 0.590 5.107 4.550 -0.055 0.000 0.337 6 Y C -0.863 175.058 175.900 0.034 0.000 1.014 6 Y CA -0.989 57.203 58.100 0.153 0.000 1.111 6 Y CB 1.186 39.632 38.460 -0.022 0.000 1.194 6 Y HN 0.580 nan 8.280 nan 0.000 0.462 7 K N 5.066 125.105 120.400 -0.601 0.000 2.615 7 K HA 0.276 4.567 4.320 -0.048 0.000 0.249 7 K C -1.128 175.080 176.600 -0.653 0.000 0.977 7 K CA -0.370 55.469 56.287 -0.747 0.000 0.833 7 K CB 0.951 32.595 32.500 -1.426 0.000 1.208 7 K HN 0.650 nan 8.250 nan 0.000 0.443 8 D N 3.916 123.975 120.400 -0.569 0.000 2.689 8 D HA -0.176 4.435 4.640 -0.048 0.000 0.237 8 D C 0.665 176.759 176.300 -0.343 0.000 1.148 8 D CA 2.553 56.353 54.000 -0.334 0.000 0.656 8 D CB -1.089 39.582 40.800 -0.215 0.000 1.050 8 D HN 1.081 nan 8.370 nan 0.000 0.426 9 G N -0.883 107.567 108.800 -0.583 0.000 2.176 9 G HA2 -0.293 3.638 3.960 -0.048 0.000 0.253 9 G HA3 -0.293 3.638 3.960 -0.048 0.000 0.253 9 G C 0.252 175.047 174.900 -0.175 0.000 0.979 9 G CA 0.641 45.597 45.100 -0.240 0.000 0.641 9 G HN 0.485 nan 8.290 nan 0.000 0.530 10 K N -0.098 120.103 120.400 -0.331 0.000 2.267 10 K HA 0.794 5.085 4.320 -0.048 0.000 0.246 10 K C -0.094 176.364 176.600 -0.237 0.000 0.954 10 K CA -0.655 55.548 56.287 -0.141 0.000 0.824 10 K CB 2.092 34.521 32.500 -0.118 0.000 1.167 10 K HN 0.217 nan 8.250 nan 0.000 0.431 11 L N 2.263 123.262 121.223 -0.372 0.000 2.346 11 L HA 0.587 4.899 4.340 -0.048 0.000 0.274 11 L C -0.827 175.672 176.870 -0.618 0.000 1.007 11 L CA -0.853 53.783 54.840 -0.340 0.000 0.818 11 L CB 0.901 42.695 42.059 -0.442 0.000 1.284 11 L HN 0.426 nan 8.230 nan 0.000 0.424 12 F N -1.406 118.632 119.950 0.147 0.000 2.613 12 F HA 0.289 4.788 4.527 -0.047 0.000 0.314 12 F C 1.060 176.997 175.800 0.227 0.000 1.075 12 F CA -0.707 57.411 58.000 0.197 0.000 0.945 12 F CB 2.053 41.232 39.000 0.299 0.000 1.310 12 F HN 0.500 nan 8.300 nan 0.000 0.467 13 T N -3.355 111.407 114.554 0.348 0.000 3.081 13 T HA 0.075 4.396 4.350 -0.048 0.000 0.255 13 T C -0.125 174.773 174.700 0.331 0.000 1.113 13 T CA 0.431 62.703 62.100 0.286 0.000 1.082 13 T CB -0.523 68.442 68.868 0.162 0.000 0.939 13 T HN 0.592 nan 8.240 nan 0.000 0.506 14 D N 1.161 121.677 120.400 0.193 0.000 2.527 14 D HA 0.182 4.794 4.640 -0.048 0.000 0.233 14 D C 0.311 176.139 176.300 -0.788 0.000 1.063 14 D CA -0.845 53.012 54.000 -0.238 0.000 0.880 14 D CB 1.127 41.821 40.800 -0.177 0.000 1.457 14 D HN 0.121 nan 8.370 nan 0.000 0.475 15 N N 0.772 118.665 118.700 -1.346 0.000 2.467 15 N HA -0.109 4.603 4.740 -0.048 0.000 0.184 15 N C 0.123 174.804 175.510 -1.383 0.000 1.106 15 N CA 0.279 52.348 53.050 -1.635 0.000 0.892 15 N CB -0.362 37.287 38.487 -1.397 0.000 0.969 15 N HN 0.272 nan 8.380 nan 0.000 0.454 16 N N 0.396 118.512 118.700 -0.973 0.000 2.336 16 N HA 0.037 4.749 4.740 -0.048 0.000 0.189 16 N C -0.547 174.536 175.510 -0.712 0.000 1.113 16 N CA -0.007 52.577 53.050 -0.776 0.000 0.858 16 N CB -0.236 38.010 38.487 -0.401 0.000 0.970 16 N HN 0.120 nan 8.380 nan 0.000 0.471 17 F N -0.748 118.920 119.950 -0.471 0.000 3.080 17 F HA -0.214 4.288 4.527 -0.041 0.000 0.292 17 F C 0.948 176.393 175.800 -0.590 0.000 0.891 17 F CA 0.016 57.439 58.000 -0.961 0.000 1.086 17 F CB -2.407 35.849 39.000 -1.240 0.000 1.095 17 F HN 0.053 nan 8.300 nan 0.000 0.633 18 L N -1.341 119.818 121.223 -0.107 0.000 2.554 18 L HA 0.161 4.472 4.340 -0.048 0.000 0.225 18 L C 1.007 177.973 176.870 0.161 0.000 1.104 18 L CA 0.573 55.425 54.840 0.020 0.000 0.866 18 L CB 0.063 42.103 42.059 -0.031 0.000 1.047 18 L HN 0.247 nan 8.230 nan 0.000 0.468 19 N N 1.097 119.958 118.700 0.267 0.000 2.746 19 N HA 0.245 4.957 4.740 -0.048 0.000 0.250 19 N C -2.648 173.064 175.510 0.338 0.000 1.146 19 N CA -1.866 51.333 53.050 0.249 0.000 0.828 19 N CB 1.386 39.957 38.487 0.140 0.000 1.158 19 N HN -0.153 nan 8.380 nan 0.000 0.519 20 P HA 0.034 nan 4.420 nan 0.000 0.271 20 P C 0.130 177.406 177.300 -0.040 0.000 1.218 20 P CA -0.370 62.696 63.100 -0.057 0.000 0.780 20 P CB 0.959 32.602 31.700 -0.094 0.000 0.901 21 V N 0.189 120.039 119.914 -0.107 0.000 3.214 21 V HA 0.333 4.425 4.120 -0.048 0.000 0.306 21 V C 0.402 176.513 176.094 0.028 0.000 1.078 21 V CA -0.444 61.842 62.300 -0.023 0.000 1.077 21 V CB -0.146 31.641 31.823 -0.059 0.000 1.121 21 V HN 0.525 nan 8.190 nan 0.000 0.468 22 S N 1.168 116.900 115.700 0.052 0.000 2.579 22 S HA 0.100 4.541 4.470 -0.048 0.000 0.275 22 S C 0.754 175.436 174.600 0.137 0.000 1.345 22 S CA -0.041 58.197 58.200 0.063 0.000 1.031 22 S CB 0.587 63.816 63.200 0.048 0.000 0.892 22 S HN 0.899 nan 8.310 nan 0.000 0.529 23 D N 1.797 122.227 120.400 0.050 0.000 2.218 23 D HA -0.112 4.500 4.640 -0.048 0.000 0.204 23 D C 1.300 177.620 176.300 0.033 0.000 0.976 23 D CA 1.002 54.972 54.000 -0.051 0.000 0.853 23 D CB -0.291 40.435 40.800 -0.123 0.000 0.939 23 D HN 0.663 nan 8.370 nan 0.000 0.481 24 N N 0.463 119.211 118.700 0.081 0.000 2.314 24 N HA -0.105 4.606 4.740 -0.048 0.000 0.200 24 N C 0.177 175.770 175.510 0.138 0.000 1.135 24 N CA -0.224 52.883 53.050 0.095 0.000 0.835 24 N CB -0.593 37.923 38.487 0.049 0.000 0.989 24 N HN -0.049 nan 8.380 nan 0.000 0.478 25 N N 1.811 120.627 118.700 0.193 0.000 2.412 25 N HA 0.002 4.714 4.740 -0.048 0.000 0.258 25 N C -1.560 174.016 175.510 0.111 0.000 1.236 25 N CA -0.793 52.321 53.050 0.107 0.000 0.882 25 N CB 1.206 39.701 38.487 0.013 0.000 1.066 25 N HN 0.006 nan 8.380 nan 0.000 0.465 26 P HA -0.042 nan 4.420 nan 0.000 0.222 26 P C 0.706 178.052 177.300 0.076 0.000 1.147 26 P CA 0.903 64.053 63.100 0.084 0.000 0.790 26 P CB 0.092 31.833 31.700 0.069 0.000 0.780 27 A N -1.563 121.255 122.820 -0.004 0.000 2.070 27 A HA -0.205 4.086 4.320 -0.048 0.000 0.220 27 A C 1.721 179.276 177.584 -0.048 0.000 1.159 27 A CA 1.169 53.181 52.037 -0.042 0.000 0.656 27 A CB -1.681 17.237 19.000 -0.137 0.000 0.800 27 A HN 0.127 nan 8.150 nan 0.000 0.453 28 Y N -0.024 120.300 120.300 0.039 0.000 2.333 28 Y HA -0.147 4.382 4.550 -0.036 0.000 0.290 28 Y C 2.370 178.290 175.900 0.035 0.000 1.144 28 Y CA 1.283 59.396 58.100 0.023 0.000 1.228 28 Y CB -0.250 38.208 38.460 -0.004 0.000 0.985 28 Y HN 0.565 nan 8.280 nan 0.000 0.542 29 E N 0.026 120.347 120.200 0.202 0.000 2.047 29 E HA -0.155 4.167 4.350 -0.048 0.000 0.191 29 E C 2.196 178.914 176.600 0.198 0.000 0.987 29 E CA 1.444 57.952 56.400 0.180 0.000 0.799 29 E CB -0.127 29.682 29.700 0.182 0.000 0.752 29 E HN 0.222 nan 8.360 nan 0.000 0.449 30 V N 1.862 121.898 119.914 0.203 0.000 2.278 30 V HA -0.317 3.775 4.120 -0.048 0.000 0.251 30 V C 2.551 178.700 176.094 0.092 0.000 1.062 30 V CA 1.890 64.329 62.300 0.231 0.000 1.038 30 V CB -0.569 31.411 31.823 0.263 0.000 0.646 30 V HN 0.379 nan 8.190 nan 0.000 0.447 31 L N -0.636 120.627 121.223 0.066 0.000 2.353 31 L HA -0.215 4.097 4.340 -0.048 0.000 0.220 31 L C 2.517 179.367 176.870 -0.034 0.000 1.133 31 L CA 1.257 56.101 54.840 0.008 0.000 0.798 31 L CB -0.549 41.562 42.059 0.087 0.000 0.922 31 L HN 0.445 nan 8.230 nan 0.000 0.445 32 Q N -1.227 118.552 119.800 -0.036 0.000 2.378 32 Q HA -0.119 4.192 4.340 -0.048 0.000 0.205 32 Q C 1.326 177.111 176.000 -0.359 0.000 0.954 32 Q CA 0.832 56.539 55.803 -0.160 0.000 0.901 32 Q CB 0.184 28.829 28.738 -0.155 0.000 0.981 32 Q HN 0.600 nan 8.270 nan 0.000 0.483 33 H N -1.564 117.254 119.070 -0.420 0.000 2.740 33 H HA 0.128 4.659 4.556 -0.040 0.000 0.265 33 H C -0.111 174.950 175.328 -0.446 0.000 0.978 33 H CA -0.061 55.577 56.048 -0.683 0.000 1.198 33 H CB 1.020 29.741 29.762 -1.735 0.000 1.467 33 H HN -0.019 nan 8.280 nan 0.000 0.511 34 V N -2.058 117.771 119.914 -0.141 0.000 2.962 34 V HA 0.414 4.505 4.120 -0.048 0.000 0.313 34 V C -0.470 175.555 176.094 -0.115 0.000 1.099 34 V CA -1.404 60.882 62.300 -0.023 0.000 0.971 34 V CB 2.794 34.718 31.823 0.169 0.000 1.028 34 V HN -0.052 nan 8.190 nan 0.000 0.430 35 K N 3.037 123.380 120.400 -0.095 0.000 2.248 35 K HA 0.496 4.787 4.320 -0.048 0.000 0.281 35 K C -0.696 175.683 176.600 -0.370 0.000 1.054 35 K CA -0.777 55.408 56.287 -0.169 0.000 0.903 35 K CB 0.959 33.416 32.500 -0.071 0.000 1.077 35 K HN 0.684 nan 8.250 nan 0.000 0.474 36 I N 6.816 127.064 120.570 -0.537 0.000 2.436 36 I HA 0.119 4.261 4.170 -0.048 0.000 0.289 36 I C -1.963 173.900 176.117 -0.424 0.000 1.083 36 I CA -2.466 58.355 61.300 -0.798 0.000 1.372 36 I CB 0.215 37.597 38.000 -1.029 0.000 1.408 36 I HN 0.411 nan 8.210 nan 0.000 0.516 37 P HA 0.047 nan 4.420 nan 0.000 0.267 37 P C 1.266 178.458 177.300 -0.179 0.000 1.205 37 P CA -0.000 62.994 63.100 -0.176 0.000 0.765 37 P CB 0.518 32.116 31.700 -0.171 0.000 0.828 38 T N 0.101 114.630 114.554 -0.041 0.000 2.849 38 T HA -0.250 4.071 4.350 -0.048 0.000 0.270 38 T C 1.455 176.169 174.700 0.025 0.000 1.066 38 T CA 1.390 63.488 62.100 -0.004 0.000 1.130 38 T CB -0.922 67.969 68.868 0.038 0.000 0.864 38 T HN 0.589 nan 8.240 nan 0.000 0.481 39 H N 0.376 119.468 119.070 0.036 0.000 2.556 39 H HA 0.316 4.844 4.556 -0.047 0.000 0.268 39 H C 0.462 175.834 175.328 0.073 0.000 0.996 39 H CA -0.138 55.945 56.048 0.058 0.000 1.157 39 H CB -0.461 29.344 29.762 0.073 0.000 1.355 39 H HN 0.384 nan 8.280 nan 0.000 0.597 40 L N 2.111 123.126 121.223 -0.346 0.000 2.334 40 L HA 0.318 4.630 4.340 -0.048 0.000 0.275 40 L C 0.489 177.333 176.870 -0.043 0.000 1.036 40 L CA -0.652 54.069 54.840 -0.198 0.000 0.807 40 L CB 1.992 43.906 42.059 -0.243 0.000 1.231 40 L HN 0.215 nan 8.230 nan 0.000 0.438 41 T N -3.410 111.163 114.554 0.031 0.000 2.910 41 T HA 0.369 4.691 4.350 -0.048 0.000 0.287 41 T C -0.435 174.327 174.700 0.104 0.000 1.050 41 T CA -0.743 61.401 62.100 0.073 0.000 1.011 41 T CB 1.607 70.527 68.868 0.087 0.000 1.195 41 T HN 0.587 nan 8.240 nan 0.000 0.540 42 D N -0.080 120.414 120.400 0.156 0.000 2.697 42 D HA -0.112 4.499 4.640 -0.048 0.000 0.238 42 D C -0.242 176.170 176.300 0.186 0.000 1.152 42 D CA 0.342 54.464 54.000 0.204 0.000 0.666 42 D CB -1.581 39.313 40.800 0.156 0.000 1.037 42 D HN 0.532 nan 8.370 nan 0.000 0.423 43 V N 0.391 120.418 119.914 0.189 0.000 2.614 43 V HA 0.258 4.350 4.120 -0.048 0.000 0.291 43 V C 0.994 177.127 176.094 0.064 0.000 1.049 43 V CA -0.446 61.902 62.300 0.081 0.000 1.038 43 V CB 1.952 33.749 31.823 -0.044 0.000 0.980 43 V HN 0.026 nan 8.190 nan 0.000 0.481 44 V N 5.643 125.507 119.914 -0.084 0.000 2.459 44 V HA 0.493 4.584 4.120 -0.048 0.000 0.295 44 V C -0.273 175.660 176.094 -0.268 0.000 1.029 44 V CA -0.417 61.701 62.300 -0.304 0.000 0.874 44 V CB 2.098 33.649 31.823 -0.454 0.000 0.985 44 V HN 0.618 nan 8.190 nan 0.000 0.438 45 V N 5.370 125.091 119.914 -0.321 0.000 2.487 45 V HA 0.439 4.531 4.120 -0.048 0.000 0.298 45 V C -0.898 174.986 176.094 -0.350 0.000 1.028 45 V CA -0.920 61.256 62.300 -0.207 0.000 0.860 45 V CB 1.746 33.494 31.823 -0.124 0.000 0.991 45 V HN 0.723 nan 8.190 nan 0.000 0.427 46 Y N 1.888 122.154 120.300 -0.057 0.000 2.359 46 Y HA 0.441 4.962 4.550 -0.048 0.000 0.330 46 Y C 1.275 177.149 175.900 -0.043 0.000 1.143 46 Y CA 0.298 58.362 58.100 -0.061 0.000 1.318 46 Y CB 0.904 39.331 38.460 -0.055 0.000 1.234 46 Y HN 0.720 nan 8.280 nan 0.000 0.522 47 G N 4.401 113.237 108.800 0.060 0.000 2.444 47 G HA2 0.429 4.360 3.960 -0.048 0.000 0.303 47 G HA3 0.429 4.360 3.960 -0.048 0.000 0.303 47 G C -0.770 174.167 174.900 0.061 0.000 1.032 47 G CA -0.322 44.792 45.100 0.023 0.000 1.137 47 G HN 0.660 nan 8.290 nan 0.000 0.430 48 Q N 0.351 120.188 119.800 0.063 0.000 2.633 48 Q HA 0.501 4.812 4.340 -0.048 0.000 0.289 48 Q C -0.494 175.551 176.000 0.075 0.000 0.940 48 Q CA -1.015 54.825 55.803 0.062 0.000 0.785 48 Q CB 0.571 29.345 28.738 0.059 0.000 1.467 48 Q HN 0.406 nan 8.270 nan 0.000 0.401 49 T N -2.609 111.985 114.554 0.067 0.000 2.788 49 T HA 0.089 4.410 4.350 -0.048 0.000 0.287 49 T C 0.639 175.416 174.700 0.130 0.000 1.007 49 T CA -0.413 61.746 62.100 0.098 0.000 1.005 49 T CB 0.607 69.519 68.868 0.073 0.000 1.012 49 T HN 0.759 nan 8.240 nan 0.000 0.530 50 W N 0.938 122.203 121.300 -0.058 0.000 2.363 50 W HA -0.135 4.506 4.660 -0.032 0.000 0.296 50 W C 1.978 178.430 176.519 -0.111 0.000 1.212 50 W CA 1.611 58.868 57.345 -0.145 0.000 1.260 50 W CB -0.087 29.136 29.460 -0.396 0.000 1.131 50 W HN 1.035 nan 8.180 nan 0.000 0.530 51 E N 0.696 120.833 120.200 -0.105 0.000 2.058 51 E HA -0.286 4.035 4.350 -0.048 0.000 0.194 51 E C 1.833 178.318 176.600 -0.193 0.000 0.997 51 E CA 2.014 58.308 56.400 -0.176 0.000 0.801 51 E CB -0.396 29.273 29.700 -0.051 0.000 0.746 51 E HN 0.405 nan 8.360 nan 0.000 0.450 52 E N 0.013 120.145 120.200 -0.113 0.000 2.110 52 E HA -0.163 4.158 4.350 -0.048 0.000 0.193 52 E C 2.022 178.537 176.600 -0.142 0.000 0.988 52 E CA 0.835 57.178 56.400 -0.095 0.000 0.804 52 E CB -0.137 29.541 29.700 -0.037 0.000 0.745 52 E HN 0.361 nan 8.360 nan 0.000 0.458 53 A N 1.077 123.784 122.820 -0.188 0.000 2.019 53 A HA -0.159 4.133 4.320 -0.048 0.000 0.219 53 A C 2.020 179.383 177.584 -0.370 0.000 1.164 53 A CA 0.823 52.723 52.037 -0.229 0.000 0.644 53 A CB -0.333 18.578 19.000 -0.148 0.000 0.805 53 A HN 0.110 nan 8.150 nan 0.000 0.449 54 L N 0.284 121.193 121.223 -0.524 0.000 2.081 54 L HA -0.141 4.170 4.340 -0.048 0.000 0.212 54 L C 2.556 179.308 176.870 -0.195 0.000 1.080 54 L CA 2.518 57.083 54.840 -0.459 0.000 0.754 54 L CB -1.184 40.620 42.059 -0.425 0.000 0.893 54 L HN 0.662 nan 8.230 nan 0.000 0.433 55 T N -4.431 110.046 114.554 -0.128 0.000 3.134 55 T HA 0.312 4.633 4.350 -0.048 0.000 0.260 55 T C 0.815 175.547 174.700 0.053 0.000 1.027 55 T CA -0.361 61.724 62.100 -0.025 0.000 0.913 55 T CB 0.408 69.249 68.868 -0.045 0.000 1.046 55 T HN 0.108 nan 8.240 nan 0.000 0.553 56 R N -0.397 120.108 120.500 0.009 0.000 2.869 56 R HA 0.628 4.939 4.340 -0.048 0.000 0.263 56 R C -1.477 174.781 176.300 -0.070 0.000 1.066 56 R CA -1.214 54.880 56.100 -0.010 0.000 0.960 56 R CB 1.045 31.297 30.300 -0.080 0.000 1.221 56 R HN 0.137 nan 8.270 nan 0.000 0.474 57 L N 1.819 122.919 121.223 -0.205 0.000 2.455 57 L HA 0.126 4.437 4.340 -0.048 0.000 0.272 57 L C 0.261 176.956 176.870 -0.293 0.000 1.174 57 L CA 0.907 55.433 54.840 -0.524 0.000 0.869 57 L CB 0.298 42.002 42.059 -0.592 0.000 1.130 57 L HN 0.640 nan 8.230 nan 0.000 0.474 58 I N 4.146 124.593 120.570 -0.206 0.000 3.132 58 I HA 0.187 4.329 4.170 -0.048 0.000 0.255 58 I C -0.181 176.098 176.117 0.270 0.000 1.118 58 I CA 0.167 61.515 61.300 0.080 0.000 1.463 58 I CB 0.085 38.179 38.000 0.156 0.000 1.356 58 I HN 0.625 nan 8.210 nan 0.000 0.463 59 F N 0.187 120.149 119.950 0.020 0.000 2.645 59 F HA 0.764 5.267 4.527 -0.041 0.000 0.310 59 F C -1.265 174.498 175.800 -0.061 0.000 1.102 59 F CA -1.280 56.691 58.000 -0.047 0.000 0.952 59 F CB 1.472 40.362 39.000 -0.183 0.000 1.326 59 F HN -0.273 nan 8.300 nan 0.000 0.456 60 V N 0.802 120.765 119.914 0.083 0.000 2.925 60 V HA 1.037 5.128 4.120 -0.048 0.000 0.311 60 V C -0.808 175.311 176.094 0.042 0.000 1.104 60 V CA 0.115 62.349 62.300 -0.109 0.000 0.954 60 V CB 1.499 32.910 31.823 -0.686 0.000 1.022 60 V HN 1.671 nan 8.190 nan 0.000 0.427 61 G N 2.560 111.417 108.800 0.095 0.000 2.684 61 G HA2 0.604 4.536 3.960 -0.048 0.000 0.290 61 G HA3 0.604 4.536 3.960 -0.048 0.000 0.290 61 G C -1.237 173.729 174.900 0.109 0.000 1.425 61 G CA -0.569 44.584 45.100 0.088 0.000 0.822 61 G HN 0.967 nan 8.290 nan 0.000 0.482 62 S N 0.673 116.432 115.700 0.099 0.000 2.480 62 S HA 0.493 4.935 4.470 -0.048 0.000 0.286 62 S C -0.074 174.609 174.600 0.138 0.000 1.180 62 S CA -0.679 57.595 58.200 0.123 0.000 1.075 62 S CB 1.394 64.661 63.200 0.112 0.000 0.996 62 S HN 0.799 nan 8.310 nan 0.000 0.487 63 D N 1.166 121.678 120.400 0.187 0.000 2.478 63 D HA 0.171 4.782 4.640 -0.048 0.000 0.274 63 D C 1.331 177.747 176.300 0.193 0.000 1.234 63 D CA -0.490 53.662 54.000 0.253 0.000 1.069 63 D CB -0.163 40.818 40.800 0.302 0.000 1.113 63 D HN 0.368 nan 8.370 nan 0.000 0.571 64 S N -1.392 114.423 115.700 0.192 0.000 2.474 64 S HA -0.119 4.323 4.470 -0.048 0.000 0.235 64 S C 1.178 175.847 174.600 0.113 0.000 0.997 64 S CA 0.528 58.810 58.200 0.137 0.000 0.949 64 S CB -0.451 62.820 63.200 0.117 0.000 0.766 64 S HN 0.485 nan 8.310 nan 0.000 0.517 65 K N 0.581 121.053 120.400 0.120 0.000 2.387 65 K HA 0.304 4.595 4.320 -0.048 0.000 0.198 65 K C 1.125 177.791 176.600 0.110 0.000 1.022 65 K CA 0.324 56.676 56.287 0.108 0.000 1.128 65 K CB 0.089 32.656 32.500 0.110 0.000 0.853 65 K HN 0.516 nan 8.250 nan 0.000 0.523 66 G N 2.128 110.999 108.800 0.117 0.000 2.159 66 G HA2 -0.313 3.618 3.960 -0.048 0.000 0.256 66 G HA3 -0.313 3.618 3.960 -0.048 0.000 0.256 66 G C -0.176 174.800 174.900 0.126 0.000 0.977 66 G CA -0.051 45.117 45.100 0.112 0.000 0.652 66 G HN 0.280 nan 8.290 nan 0.000 0.531 67 R N 0.315 120.901 120.500 0.144 0.000 2.438 67 R HA 0.535 4.847 4.340 -0.048 0.000 0.287 67 R C 0.444 176.853 176.300 0.181 0.000 1.077 67 R CA -0.464 55.734 56.100 0.163 0.000 1.034 67 R CB 0.494 30.897 30.300 0.172 0.000 0.993 67 R HN 0.053 nan 8.270 nan 0.000 0.459 68 R N 2.764 123.389 120.500 0.208 0.000 2.267 68 R HA 0.118 4.429 4.340 -0.048 0.000 0.319 68 R C -0.324 176.162 176.300 0.310 0.000 1.067 68 R CA -0.239 55.995 56.100 0.224 0.000 0.936 68 R CB 0.898 31.357 30.300 0.265 0.000 1.006 68 R HN 0.491 nan 8.270 nan 0.000 0.452 69 Q N 3.156 123.091 119.800 0.226 0.000 2.293 69 Q HA 0.339 4.651 4.340 -0.048 0.000 0.261 69 Q C -0.823 175.243 176.000 0.112 0.000 0.960 69 Q CA -0.595 55.345 55.803 0.228 0.000 0.882 69 Q CB 1.889 30.791 28.738 0.274 0.000 1.275 69 Q HN 0.364 nan 8.270 nan 0.000 0.445 70 Y N 1.301 121.457 120.300 -0.241 0.000 2.409 70 Y HA 0.481 5.003 4.550 -0.046 0.000 0.339 70 Y C -0.546 174.925 175.900 -0.714 0.000 1.033 70 Y CA -0.860 57.051 58.100 -0.314 0.000 1.094 70 Y CB 1.227 39.567 38.460 -0.200 0.000 1.210 70 Y HN 0.407 nan 8.280 nan 0.000 0.456 71 F N 2.937 122.485 119.950 -0.670 0.000 2.496 71 F HA 0.433 4.935 4.527 -0.043 0.000 0.341 71 F C -1.051 174.377 175.800 -0.619 0.000 1.134 71 F CA -1.294 56.297 58.000 -0.680 0.000 0.968 71 F CB 0.672 38.832 39.000 -1.400 0.000 1.205 71 F HN 0.343 nan 8.300 nan 0.000 0.436 72 Y N 0.860 121.069 120.300 -0.150 0.000 2.419 72 Y HA 0.625 5.147 4.550 -0.046 0.000 0.328 72 Y C 0.977 176.835 175.900 -0.070 0.000 1.162 72 Y CA -1.021 56.965 58.100 -0.189 0.000 1.174 72 Y CB 1.287 39.507 38.460 -0.400 0.000 1.228 72 Y HN 0.673 nan 8.280 nan 0.000 0.473 73 G N 1.283 110.123 108.800 0.066 0.000 2.594 73 G HA2 0.120 4.052 3.960 -0.048 0.000 0.243 73 G HA3 0.120 4.052 3.960 -0.048 0.000 0.243 73 G C 0.329 175.258 174.900 0.049 0.000 1.229 73 G CA -0.649 44.440 45.100 -0.019 0.000 0.843 73 G HN 0.647 nan 8.290 nan 0.000 0.578 74 K N 0.742 121.142 120.400 -0.001 0.000 2.103 74 K HA -0.085 4.206 4.320 -0.048 0.000 0.207 74 K C 2.196 178.798 176.600 0.004 0.000 1.048 74 K CA 1.136 57.440 56.287 0.029 0.000 0.930 74 K CB -0.422 32.099 32.500 0.037 0.000 0.716 74 K HN 0.419 nan 8.250 nan 0.000 0.444 75 M N -0.015 119.564 119.600 -0.034 0.000 2.254 75 M HA -0.065 4.386 4.480 -0.048 0.000 0.265 75 M C 1.994 178.276 176.300 -0.030 0.000 1.066 75 M CA 1.517 56.790 55.300 -0.044 0.000 1.123 75 M CB -0.493 32.065 32.600 -0.071 0.000 1.388 75 M HN 0.386 nan 8.290 nan 0.000 0.425 76 H N -0.971 118.055 119.070 -0.072 0.000 2.319 76 H HA -0.125 4.402 4.556 -0.047 0.000 0.299 76 H C 1.702 176.964 175.328 -0.109 0.000 1.092 76 H CA 2.506 58.505 56.048 -0.081 0.000 1.302 76 H CB -0.160 29.586 29.762 -0.027 0.000 1.373 76 H HN 0.188 nan 8.280 nan 0.000 0.497 77 V N 0.821 120.764 119.914 0.048 0.000 2.295 77 V HA -0.293 3.798 4.120 -0.048 0.000 0.246 77 V C 2.570 178.605 176.094 -0.098 0.000 1.049 77 V CA 2.237 64.528 62.300 -0.016 0.000 1.024 77 V CB -0.751 31.098 31.823 0.044 0.000 0.648 77 V HN 0.603 nan 8.190 nan 0.000 0.447 78 Q N 0.490 120.244 119.800 -0.077 0.000 2.084 78 Q HA -0.254 4.058 4.340 -0.048 0.000 0.202 78 Q C 1.957 177.881 176.000 -0.126 0.000 0.978 78 Q CA 2.400 58.151 55.803 -0.086 0.000 0.844 78 Q CB -0.302 28.399 28.738 -0.061 0.000 0.898 78 Q HN 0.790 nan 8.270 nan 0.000 0.426 79 N N -0.155 118.446 118.700 -0.166 0.000 2.244 79 N HA -0.145 4.567 4.740 -0.048 0.000 0.183 79 N C 1.888 177.257 175.510 -0.234 0.000 1.016 79 N CA 0.739 53.673 53.050 -0.194 0.000 0.866 79 N CB -0.126 38.231 38.487 -0.217 0.000 0.980 79 N HN 0.198 nan 8.380 nan 0.000 0.430 80 R N 1.416 121.734 120.500 -0.304 0.000 2.070 80 R HA -0.083 4.229 4.340 -0.048 0.000 0.233 80 R C 1.440 177.624 176.300 -0.193 0.000 1.137 80 R CA 1.377 57.305 56.100 -0.286 0.000 0.945 80 R CB -0.104 30.007 30.300 -0.316 0.000 0.845 80 R HN 0.231 nan 8.270 nan 0.000 0.430 81 N N 0.854 119.457 118.700 -0.162 0.000 2.104 81 N HA -0.177 4.534 4.740 -0.048 0.000 0.190 81 N C 1.622 177.060 175.510 -0.120 0.000 1.024 81 N CA 1.652 54.623 53.050 -0.132 0.000 0.853 81 N CB -0.453 37.969 38.487 -0.108 0.000 1.008 81 N HN 0.345 nan 8.380 nan 0.000 0.424 82 A N 1.205 123.954 122.820 -0.118 0.000 2.070 82 A HA -0.113 4.178 4.320 -0.048 0.000 0.220 82 A C 2.041 179.568 177.584 -0.095 0.000 1.159 82 A CA 1.169 53.145 52.037 -0.103 0.000 0.656 82 A CB -0.318 18.622 19.000 -0.100 0.000 0.800 82 A HN 0.277 nan 8.150 nan 0.000 0.453 83 K N -0.494 119.842 120.400 -0.106 0.000 2.283 83 K HA -0.067 4.225 4.320 -0.048 0.000 0.202 83 K C 2.043 178.610 176.600 -0.055 0.000 1.048 83 K CA 0.906 57.140 56.287 -0.087 0.000 0.948 83 K CB -0.111 32.324 32.500 -0.107 0.000 0.742 83 K HN 0.442 nan 8.250 nan 0.000 0.458 84 R N 0.870 121.333 120.500 -0.061 0.000 2.115 84 R HA -0.103 4.208 4.340 -0.048 0.000 0.230 84 R C 1.487 177.807 176.300 0.034 0.000 1.111 84 R CA 1.178 57.264 56.100 -0.023 0.000 0.976 84 R CB -0.204 30.059 30.300 -0.060 0.000 0.870 84 R HN 0.193 nan 8.270 nan 0.000 0.445 85 D N 0.692 121.092 120.400 -0.001 0.000 2.106 85 D HA -0.181 4.430 4.640 -0.048 0.000 0.191 85 D C 1.974 178.334 176.300 0.099 0.000 0.997 85 D CA 1.413 55.438 54.000 0.041 0.000 0.834 85 D CB -0.142 40.642 40.800 -0.026 0.000 0.956 85 D HN 0.190 nan 8.370 nan 0.000 0.448 86 R N -0.052 120.467 120.500 0.031 0.000 2.075 86 R HA -0.008 4.304 4.340 -0.048 0.000 0.232 86 R C 2.633 178.953 176.300 0.033 0.000 1.126 86 R CA 0.638 56.746 56.100 0.013 0.000 0.963 86 R CB -0.285 30.001 30.300 -0.022 0.000 0.858 86 R HN 0.250 nan 8.270 nan 0.000 0.435 87 I N 0.106 120.708 120.570 0.055 0.000 2.226 87 I HA -0.288 3.853 4.170 -0.048 0.000 0.245 87 I C 2.202 178.408 176.117 0.149 0.000 1.100 87 I CA 1.135 62.479 61.300 0.072 0.000 1.374 87 I CB -0.261 37.779 38.000 0.068 0.000 1.057 87 I HN 0.094 nan 8.210 nan 0.000 0.413 88 F N 1.324 121.318 119.950 0.074 0.000 2.102 88 F HA -0.190 4.308 4.527 -0.048 0.000 0.298 88 F C 2.284 178.188 175.800 0.174 0.000 1.105 88 F CA 1.606 59.713 58.000 0.179 0.000 1.239 88 F CB -0.540 38.518 39.000 0.097 0.000 0.991 88 F HN -0.219 nan 8.300 nan 0.000 0.474 89 V N 1.375 121.197 119.914 -0.152 0.000 2.295 89 V HA -0.281 3.810 4.120 -0.048 0.000 0.246 89 V C 2.643 178.651 176.094 -0.143 0.000 1.049 89 V CA 2.252 64.406 62.300 -0.244 0.000 1.024 89 V CB -0.900 30.860 31.823 -0.104 0.000 0.648 89 V HN 0.369 nan 8.190 nan 0.000 0.447 90 R N 0.081 120.529 120.500 -0.086 0.000 2.083 90 R HA -0.156 4.155 4.340 -0.048 0.000 0.237 90 R C 2.202 178.418 176.300 -0.139 0.000 1.137 90 R CA 2.012 58.064 56.100 -0.079 0.000 0.951 90 R CB -0.379 29.893 30.300 -0.046 0.000 0.851 90 R HN 0.391 nan 8.270 nan 0.000 0.434 91 V N 0.358 120.155 119.914 -0.196 0.000 2.343 91 V HA -0.259 3.833 4.120 -0.048 0.000 0.247 91 V C 2.050 177.784 176.094 -0.600 0.000 1.051 91 V CA 1.936 63.999 62.300 -0.395 0.000 1.036 91 V CB -0.835 30.714 31.823 -0.458 0.000 0.654 91 V HN 0.427 nan 8.190 nan 0.000 0.451 92 Y N 1.735 121.608 120.300 -0.710 0.000 2.165 92 Y HA -0.286 4.235 4.550 -0.048 0.000 0.286 92 Y C 2.294 178.003 175.900 -0.319 0.000 1.155 92 Y CA 2.315 60.099 58.100 -0.527 0.000 1.164 92 Y CB -0.505 37.721 38.460 -0.390 0.000 0.978 92 Y HN 0.350 nan 8.280 nan 0.000 0.513 93 N N -1.019 117.598 118.700 -0.138 0.000 2.459 93 N HA -0.119 4.592 4.740 -0.048 0.000 0.181 93 N C 1.266 176.672 175.510 -0.173 0.000 1.046 93 N CA 0.791 53.767 53.050 -0.123 0.000 0.904 93 N CB 0.140 38.604 38.487 -0.038 0.000 0.964 93 N HN 0.247 nan 8.380 nan 0.000 0.444 94 V N 0.226 120.012 119.914 -0.214 0.000 3.528 94 V HA 0.123 4.215 4.120 -0.048 0.000 0.294 94 V C 1.420 177.357 176.094 -0.262 0.000 1.404 94 V CA 0.121 62.320 62.300 -0.168 0.000 1.065 94 V CB 0.277 32.050 31.823 -0.082 0.000 0.904 94 V HN 0.150 nan 8.190 nan 0.000 0.435 95 M N 0.465 119.853 119.600 -0.353 0.000 2.159 95 M HA -0.101 4.350 4.480 -0.048 0.000 0.263 95 M C 1.835 177.975 176.300 -0.268 0.000 1.063 95 M CA 2.026 57.112 55.300 -0.358 0.000 1.110 95 M CB -0.422 31.940 32.600 -0.397 0.000 1.374 95 M HN 0.132 nan 8.290 nan 0.000 0.411 96 K N -0.704 119.559 120.400 -0.229 0.000 2.097 96 K HA -0.114 4.178 4.320 -0.048 0.000 0.206 96 K C 2.110 178.655 176.600 -0.091 0.000 1.049 96 K CA 1.375 57.573 56.287 -0.148 0.000 0.933 96 K CB -0.233 32.190 32.500 -0.129 0.000 0.717 96 K HN 0.243 nan 8.250 nan 0.000 0.442 97 R N 0.343 120.800 120.500 -0.070 0.000 2.091 97 R HA -0.026 4.286 4.340 -0.048 0.000 0.238 97 R C 1.987 178.278 176.300 -0.014 0.000 1.136 97 R CA 1.431 57.559 56.100 0.047 0.000 0.959 97 R CB -0.259 30.144 30.300 0.171 0.000 0.856 97 R HN 0.163 nan 8.270 nan 0.000 0.437 98 I N 0.658 121.005 120.570 -0.371 0.000 2.226 98 I HA -0.298 3.843 4.170 -0.048 0.000 0.245 98 I C 1.705 177.727 176.117 -0.159 0.000 1.100 98 I CA 1.132 62.076 61.300 -0.593 0.000 1.374 98 I CB -0.379 37.201 38.000 -0.701 0.000 1.057 98 I HN 0.245 nan 8.210 nan 0.000 0.413 99 N N 0.223 118.845 118.700 -0.130 0.000 2.244 99 N HA -0.156 4.556 4.740 -0.048 0.000 0.183 99 N C 2.027 177.533 175.510 -0.008 0.000 1.016 99 N CA 1.494 54.504 53.050 -0.067 0.000 0.866 99 N CB -0.221 38.213 38.487 -0.088 0.000 0.980 99 N HN 0.267 nan 8.380 nan 0.000 0.430 100 S N 0.292 116.005 115.700 0.023 0.000 2.368 100 S HA -0.120 4.321 4.470 -0.048 0.000 0.225 100 S C 1.858 176.524 174.600 0.111 0.000 1.030 100 S CA 0.663 58.898 58.200 0.058 0.000 0.999 100 S CB -0.412 62.828 63.200 0.067 0.000 0.844 100 S HN 0.341 nan 8.310 nan 0.000 0.459 101 F N 1.830 121.809 119.950 0.048 0.000 2.102 101 F HA 0.043 4.542 4.527 -0.047 0.000 0.298 101 F C 1.834 177.655 175.800 0.036 0.000 1.105 101 F CA 1.528 59.585 58.000 0.095 0.000 1.239 101 F CB -0.417 38.742 39.000 0.265 0.000 0.991 101 F HN 0.222 nan 8.300 nan 0.000 0.474 102 I N 0.809 121.419 120.570 0.067 0.000 2.127 102 I HA -0.401 3.740 4.170 -0.048 0.000 0.241 102 I C 2.010 178.044 176.117 -0.138 0.000 1.075 102 I CA 2.267 63.523 61.300 -0.073 0.000 1.334 102 I CB -0.798 37.194 38.000 -0.014 0.000 1.040 102 I HN 0.242 nan 8.210 nan 0.000 0.405 103 N N 0.344 118.998 118.700 -0.077 0.000 2.188 103 N HA -0.227 4.485 4.740 -0.048 0.000 0.184 103 N C 1.848 177.314 175.510 -0.073 0.000 1.018 103 N CA 0.859 53.872 53.050 -0.061 0.000 0.858 103 N CB -0.075 38.392 38.487 -0.033 0.000 0.989 103 N HN 0.290 nan 8.380 nan 0.000 0.426 104 K N 0.926 121.267 120.400 -0.099 0.000 2.097 104 K HA -0.042 4.250 4.320 -0.048 0.000 0.206 104 K C 1.188 177.705 176.600 -0.138 0.000 1.049 104 K CA 1.187 57.412 56.287 -0.104 0.000 0.933 104 K CB 0.211 32.650 32.500 -0.102 0.000 0.717 104 K HN 0.151 nan 8.250 nan 0.000 0.442 105 N N 0.156 118.712 118.700 -0.239 0.000 2.322 105 N HA -0.015 4.697 4.740 -0.048 0.000 0.181 105 N C 1.234 176.701 175.510 -0.071 0.000 1.088 105 N CA 0.319 53.236 53.050 -0.222 0.000 0.885 105 N CB 0.345 38.538 38.487 -0.489 0.000 1.013 105 N HN 0.163 nan 8.380 nan 0.000 0.472 106 I N 1.963 122.482 120.570 -0.086 0.000 3.444 106 I HA -0.087 4.054 4.170 -0.048 0.000 0.287 106 I C 1.520 177.744 176.117 0.178 0.000 1.302 106 I CA 0.819 62.094 61.300 -0.042 0.000 1.368 106 I CB 0.103 38.042 38.000 -0.101 0.000 1.048 106 I HN 0.021 nan 8.210 nan 0.000 0.487 107 K N -0.263 120.215 120.400 0.130 0.000 2.358 107 K HA 0.158 4.450 4.320 -0.048 0.000 0.197 107 K C 0.633 177.291 176.600 0.096 0.000 1.025 107 K CA -0.154 56.199 56.287 0.109 0.000 1.104 107 K CB 0.147 32.673 32.500 0.043 0.000 0.855 107 K HN 0.142 nan 8.250 nan 0.000 0.531 108 K N 1.721 122.214 120.400 0.157 0.000 2.140 108 K HA 0.098 4.389 4.320 -0.048 0.000 0.237 108 K C 0.250 176.760 176.600 -0.150 0.000 1.045 108 K CA -0.286 56.032 56.287 0.053 0.000 0.896 108 K CB 0.779 33.337 32.500 0.096 0.000 1.122 108 K HN -0.035 nan 8.250 nan 0.000 0.503 109 S N 0.079 115.666 115.700 -0.187 0.000 2.576 109 S HA -0.030 4.412 4.470 -0.048 0.000 0.276 109 S C 1.220 175.472 174.600 -0.579 0.000 1.339 109 S CA -0.101 57.907 58.200 -0.320 0.000 1.039 109 S CB 0.668 63.769 63.200 -0.165 0.000 0.902 109 S HN 0.641 nan 8.310 nan 0.000 0.516 110 S N 2.337 117.612 115.700 -0.709 0.000 2.469 110 S HA -0.117 4.325 4.470 -0.048 0.000 0.238 110 S C 1.598 176.099 174.600 -0.165 0.000 0.998 110 S CA 1.369 59.157 58.200 -0.686 0.000 0.957 110 S CB -1.110 61.869 63.200 -0.368 0.000 0.764 110 S HN 0.973 nan 8.310 nan 0.000 0.514 111 T N -1.652 112.828 114.554 -0.123 0.000 3.107 111 T HA 0.137 4.458 4.350 -0.048 0.000 0.249 111 T C 0.237 174.948 174.700 0.018 0.000 1.096 111 T CA -0.120 61.966 62.100 -0.022 0.000 1.012 111 T CB -0.319 68.532 68.868 -0.028 0.000 0.977 111 T HN 0.300 nan 8.240 nan 0.000 0.527 112 D N 2.063 122.477 120.400 0.022 0.000 2.308 112 D HA 0.169 4.780 4.640 -0.048 0.000 0.251 112 D C 1.470 177.849 176.300 0.131 0.000 1.127 112 D CA 0.153 54.191 54.000 0.064 0.000 0.876 112 D CB 1.926 42.758 40.800 0.053 0.000 1.176 112 D HN 0.296 nan 8.370 nan 0.000 0.446 113 S N 3.719 119.476 115.700 0.096 0.000 2.399 113 S HA -0.178 4.263 4.470 -0.048 0.000 0.231 113 S C 1.390 176.060 174.600 0.118 0.000 1.022 113 S CA 0.592 58.852 58.200 0.100 0.000 0.983 113 S CB -0.070 63.163 63.200 0.054 0.000 0.803 113 S HN 0.489 nan 8.310 nan 0.000 0.480 114 N N 0.881 119.647 118.700 0.110 0.000 2.188 114 N HA -0.065 4.646 4.740 -0.048 0.000 0.184 114 N C 1.437 176.988 175.510 0.069 0.000 1.018 114 N CA 1.455 54.560 53.050 0.091 0.000 0.858 114 N CB -0.677 37.834 38.487 0.041 0.000 0.989 114 N HN 0.650 nan 8.380 nan 0.000 0.426 115 Y N 2.148 122.445 120.300 -0.006 0.000 2.128 115 Y HA -0.224 4.297 4.550 -0.048 0.000 0.284 115 Y C 2.382 178.331 175.900 0.081 0.000 1.154 115 Y CA 1.799 59.902 58.100 0.005 0.000 1.149 115 Y CB -0.175 38.291 38.460 0.010 0.000 0.976 115 Y HN 0.117 nan 8.280 nan 0.000 0.505 116 Q N -0.746 119.210 119.800 0.260 0.000 2.084 116 Q HA -0.186 4.125 4.340 -0.048 0.000 0.202 116 Q C 2.138 178.258 176.000 0.202 0.000 0.978 116 Q CA 1.350 57.330 55.803 0.294 0.000 0.844 116 Q CB -0.259 28.698 28.738 0.365 0.000 0.898 116 Q HN 0.390 nan 8.270 nan 0.000 0.426 117 L N 0.654 121.948 121.223 0.119 0.000 2.042 117 L HA -0.160 4.151 4.340 -0.048 0.000 0.210 117 L C 2.338 179.349 176.870 0.236 0.000 1.076 117 L CA 1.952 56.868 54.840 0.127 0.000 0.749 117 L CB -1.444 40.757 42.059 0.237 0.000 0.893 117 L HN 0.156 nan 8.230 nan 0.000 0.432 118 A N -1.148 121.732 122.820 0.101 0.000 1.883 118 A HA -0.184 4.107 4.320 -0.048 0.000 0.217 118 A C 2.376 179.947 177.584 -0.023 0.000 1.186 118 A CA 2.118 54.146 52.037 -0.015 0.000 0.624 118 A CB -0.899 17.943 19.000 -0.264 0.000 0.822 118 A HN 0.249 nan 8.150 nan 0.000 0.444 119 V N -1.514 118.352 119.914 -0.079 0.000 2.427 119 V HA -0.195 3.897 4.120 -0.048 0.000 0.248 119 V C 2.229 178.430 176.094 0.177 0.000 1.051 119 V CA 1.841 64.144 62.300 0.006 0.000 1.048 119 V CB -0.941 30.877 31.823 -0.010 0.000 0.666 119 V HN 0.603 nan 8.190 nan 0.000 0.456 120 F N 0.116 120.059 119.950 -0.012 0.000 2.095 120 F HA -0.240 4.258 4.527 -0.048 0.000 0.298 120 F C 2.410 178.104 175.800 -0.176 0.000 1.104 120 F CA 1.879 59.684 58.000 -0.325 0.000 1.232 120 F CB -0.091 38.506 39.000 -0.671 0.000 0.987 120 F HN 0.051 nan 8.300 nan 0.000 0.475 121 M N -0.680 119.002 119.600 0.137 0.000 2.175 121 M HA -0.122 4.329 4.480 -0.048 0.000 0.264 121 M C 2.215 178.473 176.300 -0.071 0.000 1.063 121 M CA 1.121 56.449 55.300 0.048 0.000 1.119 121 M CB -1.498 31.171 32.600 0.115 0.000 1.377 121 M HN 0.293 nan 8.290 nan 0.000 0.415 122 L N 0.615 121.800 121.223 -0.063 0.000 1.994 122 L HA -0.129 4.183 4.340 -0.048 0.000 0.208 122 L C 2.311 179.066 176.870 -0.191 0.000 1.071 122 L CA 1.858 56.626 54.840 -0.120 0.000 0.745 122 L CB -0.736 41.266 42.059 -0.095 0.000 0.892 122 L HN 0.239 nan 8.230 nan 0.000 0.431 123 M N -1.002 118.509 119.600 -0.148 0.000 2.108 123 M HA -0.239 4.213 4.480 -0.048 0.000 0.261 123 M C 2.149 178.285 176.300 -0.274 0.000 1.066 123 M CA 2.032 57.238 55.300 -0.156 0.000 1.107 123 M CB -0.422 32.154 32.600 -0.038 0.000 1.356 123 M HN 0.288 nan 8.290 nan 0.000 0.406 124 E N 0.501 120.515 120.200 -0.310 0.000 2.047 124 E HA -0.147 4.174 4.350 -0.048 0.000 0.191 124 E C 1.810 178.315 176.600 -0.159 0.000 0.987 124 E CA 2.265 58.503 56.400 -0.270 0.000 0.799 124 E CB -0.283 29.251 29.700 -0.277 0.000 0.752 124 E HN 0.543 nan 8.360 nan 0.000 0.449 125 T N -1.894 112.566 114.554 -0.158 0.000 3.055 125 T HA 0.037 4.359 4.350 -0.048 0.000 0.265 125 T C 1.861 176.428 174.700 -0.222 0.000 1.111 125 T CA 0.796 62.861 62.100 -0.059 0.000 1.118 125 T CB -0.079 68.734 68.868 -0.091 0.000 0.909 125 T HN 0.067 nan 8.240 nan 0.000 0.501 126 M N -0.359 118.919 119.600 -0.537 0.000 2.325 126 M HA 0.291 4.742 4.480 -0.048 0.000 0.265 126 M C 1.234 176.679 176.300 -1.426 0.000 1.094 126 M CA 1.349 56.091 55.300 -0.930 0.000 1.161 126 M CB -0.066 31.833 32.600 -1.168 0.000 1.358 126 M HN 0.300 nan 8.290 nan 0.000 0.446 127 F N -1.997 117.385 119.950 -0.946 0.000 2.724 127 F HA 0.253 4.752 4.527 -0.048 0.000 0.306 127 F C 0.155 175.339 175.800 -1.026 0.000 1.100 127 F CA -0.301 57.009 58.000 -1.149 0.000 1.255 127 F CB 0.384 38.689 39.000 -1.159 0.000 1.072 127 F HN -0.002 nan 8.300 nan 0.000 0.589 128 F N -0.289 119.573 119.950 -0.148 0.000 3.034 128 F HA -0.271 4.227 4.527 -0.048 0.000 0.286 128 F C 0.375 176.100 175.800 -0.125 0.000 0.804 128 F CA -0.563 57.372 58.000 -0.108 0.000 1.161 128 F CB -2.605 36.352 39.000 -0.071 0.000 1.317 128 F HN -0.156 nan 8.300 nan 0.000 0.453 129 I N 1.581 122.083 120.570 -0.113 0.000 2.752 129 I HA -0.001 4.140 4.170 -0.048 0.000 0.287 129 I C 1.370 177.467 176.117 -0.033 0.000 1.188 129 I CA 0.289 61.522 61.300 -0.112 0.000 1.427 129 I CB 0.322 38.190 38.000 -0.221 0.000 1.365 129 I HN 0.099 nan 8.210 nan 0.000 0.585 130 R N 4.042 124.564 120.500 0.037 0.000 2.734 130 R HA -0.017 4.295 4.340 -0.048 0.000 0.266 130 R C 0.990 177.362 176.300 0.120 0.000 1.044 130 R CA -0.143 56.028 56.100 0.118 0.000 1.128 130 R CB 0.297 30.689 30.300 0.154 0.000 1.010 130 R HN 0.582 nan 8.270 nan 0.000 0.461 131 F N 1.634 121.623 119.950 0.065 0.000 2.087 131 F HA -0.190 4.308 4.527 -0.047 0.000 0.299 131 F C 1.320 177.169 175.800 0.082 0.000 1.100 131 F CA 2.388 60.452 58.000 0.105 0.000 1.226 131 F CB -0.044 39.044 39.000 0.147 0.000 0.983 131 F HN 0.792 nan 8.300 nan 0.000 0.479 132 G N 2.306 111.335 108.800 0.382 0.000 2.545 132 G HA2 -0.280 3.651 3.960 -0.048 0.000 0.279 132 G HA3 -0.280 3.651 3.960 -0.048 0.000 0.279 132 G C -0.201 174.920 174.900 0.367 0.000 1.131 132 G CA -0.040 45.215 45.100 0.258 0.000 1.100 132 G HN 0.509 nan 8.290 nan 0.000 0.525 133 K N 1.222 121.918 120.400 0.495 0.000 2.448 133 K HA 0.263 4.554 4.320 -0.048 0.000 0.278 133 K C 1.995 178.702 176.600 0.177 0.000 1.009 133 K CA -0.397 56.088 56.287 0.330 0.000 0.995 133 K CB 0.395 33.024 32.500 0.216 0.000 0.917 133 K HN 0.241 nan 8.250 nan 0.000 0.481 134 M N 2.301 121.946 119.600 0.076 0.000 2.106 134 M HA -0.239 4.212 4.480 -0.048 0.000 0.259 134 M C 2.023 178.334 176.300 0.018 0.000 1.068 134 M CA 1.789 57.112 55.300 0.038 0.000 1.100 134 M CB -0.763 31.832 32.600 -0.009 0.000 1.351 134 M HN 0.644 nan 8.290 nan 0.000 0.404 135 K N 0.160 120.499 120.400 -0.102 0.000 2.074 135 K HA -0.217 4.074 4.320 -0.048 0.000 0.209 135 K C 1.736 178.222 176.600 -0.189 0.000 1.048 135 K CA 1.815 57.971 56.287 -0.218 0.000 0.926 135 K CB -0.259 31.971 32.500 -0.451 0.000 0.713 135 K HN 0.363 nan 8.250 nan 0.000 0.444 136 Y N 0.665 121.027 120.300 0.104 0.000 2.395 136 Y HA -0.062 4.459 4.550 -0.048 0.000 0.293 136 Y C 2.234 178.207 175.900 0.122 0.000 1.123 136 Y CA 0.182 58.348 58.100 0.110 0.000 1.227 136 Y CB 0.001 38.530 38.460 0.115 0.000 1.012 136 Y HN 0.052 nan 8.280 nan 0.000 0.552 137 L N 0.585 121.958 121.223 0.251 0.000 1.989 137 L HA -0.288 4.024 4.340 -0.048 0.000 0.211 137 L C 1.991 178.967 176.870 0.177 0.000 1.071 137 L CA 1.995 56.966 54.840 0.219 0.000 0.749 137 L CB -0.303 41.896 42.059 0.233 0.000 0.890 137 L HN 0.263 nan 8.230 nan 0.000 0.431 138 K N -0.355 120.128 120.400 0.139 0.000 2.026 138 K HA -0.226 4.065 4.320 -0.048 0.000 0.208 138 K C 1.965 178.629 176.600 0.107 0.000 1.048 138 K CA 1.731 58.084 56.287 0.110 0.000 0.929 138 K CB -0.126 32.420 32.500 0.076 0.000 0.713 138 K HN 0.335 nan 8.250 nan 0.000 0.439 139 E N 0.257 120.525 120.200 0.113 0.000 2.047 139 E HA -0.088 4.233 4.350 -0.048 0.000 0.191 139 E C 1.051 177.738 176.600 0.145 0.000 0.987 139 E CA 1.006 57.482 56.400 0.126 0.000 0.799 139 E CB 0.254 30.046 29.700 0.153 0.000 0.752 139 E HN 0.237 nan 8.360 nan 0.000 0.449 140 N N -0.488 118.318 118.700 0.178 0.000 2.143 140 N HA 0.049 4.760 4.740 -0.048 0.000 0.222 140 N C -0.787 174.816 175.510 0.155 0.000 1.264 140 N CA 0.234 53.383 53.050 0.165 0.000 0.897 140 N CB 1.113 39.712 38.487 0.187 0.000 1.092 140 N HN 0.081 nan 8.380 nan 0.000 0.516 141 E N -0.181 120.117 120.200 0.163 0.000 2.971 141 E HA -0.148 4.173 4.350 -0.048 0.000 0.278 141 E C -0.802 175.913 176.600 0.192 0.000 1.009 141 E CA 0.612 57.111 56.400 0.166 0.000 0.862 141 E CB -1.843 27.939 29.700 0.138 0.000 1.436 141 E HN 0.162 nan 8.360 nan 0.000 0.434 142 T N 0.899 115.580 114.554 0.211 0.000 2.851 142 T HA 0.338 4.659 4.350 -0.048 0.000 0.298 142 T C 0.277 175.113 174.700 0.226 0.000 0.977 142 T CA -0.262 61.972 62.100 0.224 0.000 1.126 142 T CB 1.491 70.494 68.868 0.226 0.000 0.916 142 T HN -0.007 nan 8.240 nan 0.000 0.529 143 V N 2.892 122.941 119.914 0.225 0.000 2.513 143 V HA 0.809 4.900 4.120 -0.048 0.000 0.299 143 V C 0.728 176.817 176.094 -0.008 0.000 1.035 143 V CA -0.434 61.924 62.300 0.096 0.000 0.889 143 V CB 1.650 33.448 31.823 -0.041 0.000 0.988 143 V HN 1.063 nan 8.190 nan 0.000 0.440 144 G N 1.639 110.364 108.800 -0.124 0.000 3.222 144 G HA2 0.492 4.423 3.960 -0.048 0.000 0.263 144 G HA3 0.492 4.423 3.960 -0.048 0.000 0.263 144 G C 0.117 174.819 174.900 -0.330 0.000 1.312 144 G CA -0.542 44.421 45.100 -0.228 0.000 0.934 144 G HN 0.547 nan 8.290 nan 0.000 0.577 145 L N -0.209 120.848 121.223 -0.275 0.000 2.017 145 L HA 0.160 4.472 4.340 -0.048 0.000 0.208 145 L C 2.560 179.406 176.870 -0.040 0.000 1.073 145 L CA 1.521 56.188 54.840 -0.288 0.000 0.745 145 L CB -0.422 41.282 42.059 -0.591 0.000 0.894 145 L HN 0.452 nan 8.230 nan 0.000 0.432 146 L N -0.836 120.351 121.223 -0.059 0.000 2.275 146 L HA -0.133 4.178 4.340 -0.048 0.000 0.215 146 L C 1.528 178.389 176.870 -0.015 0.000 1.119 146 L CA 1.734 56.554 54.840 -0.033 0.000 0.790 146 L CB -0.485 41.367 42.059 -0.345 0.000 0.919 146 L HN 0.563 nan 8.230 nan 0.000 0.443 147 T N -2.723 111.837 114.554 0.010 0.000 3.145 147 T HA 0.157 4.478 4.350 -0.048 0.000 0.255 147 T C 0.518 175.430 174.700 0.352 0.000 1.039 147 T CA -0.604 61.577 62.100 0.136 0.000 0.928 147 T CB -0.055 68.912 68.868 0.165 0.000 1.029 147 T HN -0.116 nan 8.240 nan 0.000 0.554 148 L N 2.278 123.624 121.223 0.206 0.000 2.485 148 L HA 0.365 4.676 4.340 -0.048 0.000 0.275 148 L C 0.407 177.518 176.870 0.401 0.000 1.207 148 L CA 0.524 55.472 54.840 0.180 0.000 0.855 148 L CB 0.076 42.174 42.059 0.065 0.000 1.114 148 L HN 0.250 nan 8.230 nan 0.000 0.485 149 K N 2.243 122.947 120.400 0.505 0.000 2.352 149 K HA 0.366 4.658 4.320 -0.048 0.000 0.240 149 K C 0.859 177.500 176.600 0.068 0.000 1.017 149 K CA -0.918 55.479 56.287 0.182 0.000 0.851 149 K CB 1.198 33.687 32.500 -0.018 0.000 1.261 149 K HN 0.379 nan 8.250 nan 0.000 0.451 150 N N 1.726 120.404 118.700 -0.037 0.000 2.223 150 N HA -0.194 4.517 4.740 -0.048 0.000 0.185 150 N C 1.323 176.786 175.510 -0.079 0.000 1.016 150 N CA 1.372 54.389 53.050 -0.054 0.000 0.863 150 N CB -0.042 38.406 38.487 -0.065 0.000 0.983 150 N HN 0.535 nan 8.380 nan 0.000 0.429 151 K N 0.559 120.863 120.400 -0.160 0.000 2.160 151 K HA -0.152 4.139 4.320 -0.048 0.000 0.206 151 K C 1.109 177.593 176.600 -0.194 0.000 1.047 151 K CA 1.299 57.458 56.287 -0.214 0.000 0.930 151 K CB -0.426 31.896 32.500 -0.298 0.000 0.720 151 K HN 0.338 nan 8.250 nan 0.000 0.450 152 H N 0.484 119.571 119.070 0.030 0.000 2.555 152 H HA 0.140 4.667 4.556 -0.048 0.000 0.269 152 H C 0.244 175.605 175.328 0.056 0.000 0.988 152 H CA 0.374 56.467 56.048 0.075 0.000 1.178 152 H CB 0.221 30.056 29.762 0.122 0.000 1.373 152 H HN 0.150 nan 8.280 nan 0.000 0.588 153 I N 1.967 122.593 120.570 0.094 0.000 2.328 153 I HA 0.163 4.305 4.170 -0.048 0.000 0.287 153 I C 0.318 176.441 176.117 0.010 0.000 1.012 153 I CA -0.496 60.831 61.300 0.045 0.000 1.195 153 I CB 1.694 39.694 38.000 0.001 0.000 1.350 153 I HN -0.114 nan 8.210 nan 0.000 0.464 154 E N 6.662 126.869 120.200 0.012 0.000 2.133 154 E HA 0.501 4.822 4.350 -0.048 0.000 0.274 154 E C -0.601 175.997 176.600 -0.003 0.000 0.930 154 E CA -0.598 55.801 56.400 -0.001 0.000 0.770 154 E CB 2.626 32.328 29.700 0.002 0.000 1.104 154 E HN 0.484 nan 8.360 nan 0.000 0.403 155 I N 2.173 122.739 120.570 -0.007 0.000 2.336 155 I HA 0.183 4.325 4.170 -0.048 0.000 0.292 155 I C 0.326 176.457 176.117 0.023 0.000 0.991 155 I CA -0.128 61.172 61.300 -0.000 0.000 1.227 155 I CB 1.312 39.299 38.000 -0.023 0.000 1.366 155 I HN 0.187 nan 8.210 nan 0.000 0.466 156 S N 7.103 122.835 115.700 0.053 0.000 2.638 156 S HA 0.455 4.896 4.470 -0.048 0.000 0.302 156 S C -1.646 173.014 174.600 0.100 0.000 1.096 156 S CA -1.078 57.158 58.200 0.060 0.000 0.953 156 S CB 1.967 65.198 63.200 0.051 0.000 1.107 156 S HN 0.454 nan 8.310 nan 0.000 0.503 157 P HA -0.121 nan 4.420 nan 0.000 0.218 157 P C 0.601 177.962 177.300 0.101 0.000 1.149 157 P CA 1.247 64.404 63.100 0.094 0.000 0.817 157 P CB -0.031 31.702 31.700 0.056 0.000 0.785 158 D N 0.401 120.847 120.400 0.076 0.000 2.183 158 D HA -0.047 4.564 4.640 -0.048 0.000 0.205 158 D C 0.895 177.236 176.300 0.070 0.000 0.962 158 D CA 0.930 54.959 54.000 0.047 0.000 0.849 158 D CB -0.094 40.740 40.800 0.058 0.000 0.978 158 D HN 0.373 nan 8.370 nan 0.000 0.488 159 K N -0.592 119.895 120.400 0.145 0.000 2.495 159 K HA 0.676 4.967 4.320 -0.048 0.000 0.268 159 K C -1.236 175.485 176.600 0.202 0.000 1.008 159 K CA -0.950 55.429 56.287 0.154 0.000 0.882 159 K CB 1.980 34.444 32.500 -0.059 0.000 1.443 159 K HN -0.138 nan 8.250 nan 0.000 0.447 160 I N 1.485 122.144 120.570 0.148 0.000 2.465 160 I HA 0.299 4.441 4.170 -0.048 0.000 0.291 160 I C -1.152 174.968 176.117 0.005 0.000 1.014 160 I CA -1.207 60.122 61.300 0.048 0.000 1.093 160 I CB 2.270 40.267 38.000 -0.006 0.000 1.267 160 I HN 0.315 nan 8.210 nan 0.000 0.431 161 V N 7.222 127.133 119.914 -0.006 0.000 2.384 161 V HA 0.436 4.527 4.120 -0.048 0.000 0.287 161 V C -0.024 176.079 176.094 0.016 0.000 1.020 161 V CA -0.539 61.748 62.300 -0.021 0.000 0.850 161 V CB 1.627 33.428 31.823 -0.036 0.000 0.987 161 V HN 0.453 nan 8.190 nan 0.000 0.436 162 I N 6.213 126.802 120.570 0.031 0.000 2.301 162 I HA 0.425 4.566 4.170 -0.048 0.000 0.292 162 I C 0.211 176.420 176.117 0.153 0.000 1.046 162 I CA -0.055 61.324 61.300 0.132 0.000 1.282 162 I CB 0.618 38.720 38.000 0.169 0.000 1.409 162 I HN 0.688 nan 8.210 nan 0.000 0.484 163 K N 7.442 127.960 120.400 0.197 0.000 2.443 163 K HA 0.784 5.076 4.320 -0.048 0.000 0.252 163 K C -1.204 175.566 176.600 0.283 0.000 0.933 163 K CA -0.674 55.678 56.287 0.107 0.000 0.792 163 K CB 2.071 34.569 32.500 -0.003 0.000 1.185 163 K HN 0.499 nan 8.250 nan 0.000 0.425 164 F N -1.431 118.558 119.950 0.064 0.000 2.741 164 F HA 0.513 5.011 4.527 -0.048 0.000 0.311 164 F C -1.926 173.912 175.800 0.063 0.000 1.149 164 F CA -1.334 56.683 58.000 0.029 0.000 0.930 164 F CB 1.020 39.879 39.000 -0.235 0.000 1.312 164 F HN 0.106 nan 8.300 nan 0.000 0.450 165 V N 2.531 122.550 119.914 0.176 0.000 2.350 165 V HA 0.715 4.806 4.120 -0.048 0.000 0.276 165 V C 0.499 176.784 176.094 0.319 0.000 1.028 165 V CA 0.277 62.645 62.300 0.112 0.000 0.860 165 V CB 0.428 32.310 31.823 0.098 0.000 0.990 165 V HN 1.172 nan 8.190 nan 0.000 0.453 166 G N 3.619 112.624 108.800 0.342 0.000 2.857 166 G HA2 0.367 4.298 3.960 -0.048 0.000 0.217 166 G HA3 0.367 4.298 3.960 -0.048 0.000 0.217 166 G C -0.187 174.883 174.900 0.284 0.000 1.357 166 G CA -0.818 44.564 45.100 0.469 0.000 1.033 166 G HN 0.632 nan 8.290 nan 0.000 0.571 167 K N 0.298 120.852 120.400 0.257 0.000 2.524 167 K HA 0.004 4.295 4.320 -0.048 0.000 0.279 167 K C -0.378 176.305 176.600 0.138 0.000 0.993 167 K CA 0.745 57.124 56.287 0.152 0.000 1.030 167 K CB 0.068 32.641 32.500 0.121 0.000 0.891 167 K HN 0.463 nan 8.250 nan 0.000 0.488 168 D N 2.968 123.421 120.400 0.088 0.000 2.945 168 D HA -0.158 4.453 4.640 -0.048 0.000 0.225 168 D C -0.508 175.828 176.300 0.060 0.000 1.158 168 D CA 0.999 55.041 54.000 0.070 0.000 0.805 168 D CB -0.377 40.466 40.800 0.072 0.000 1.098 168 D HN 0.764 nan 8.370 nan 0.000 0.426 169 K N -2.940 117.501 120.400 0.069 0.000 3.209 169 K HA -0.200 4.092 4.320 -0.048 0.000 0.289 169 K C -0.122 176.471 176.600 -0.013 0.000 1.191 169 K CA 0.612 56.924 56.287 0.042 0.000 0.851 169 K CB -2.225 30.294 32.500 0.032 0.000 1.242 169 K HN 0.346 nan 8.250 nan 0.000 0.480 170 V N 1.512 121.412 119.914 -0.024 0.000 2.455 170 V HA 0.130 4.222 4.120 -0.048 0.000 0.273 170 V C 1.103 176.934 176.094 -0.439 0.000 1.045 170 V CA -0.305 61.886 62.300 -0.181 0.000 0.976 170 V CB 1.607 33.356 31.823 -0.123 0.000 0.993 170 V HN 0.298 nan 8.190 nan 0.000 0.475 171 S N 4.982 120.405 115.700 -0.462 0.000 2.548 171 S HA 0.326 4.767 4.470 -0.048 0.000 0.277 171 S C -0.391 173.683 174.600 -0.876 0.000 1.315 171 S CA -0.438 57.460 58.200 -0.504 0.000 1.050 171 S CB -0.057 62.968 63.200 -0.291 0.000 0.918 171 S HN 0.781 nan 8.310 nan 0.000 0.497 172 H N 2.852 121.555 119.070 -0.612 0.000 2.600 172 H HA 0.416 4.943 4.556 -0.048 0.000 0.357 172 H C -0.755 174.093 175.328 -0.800 0.000 1.106 172 H CA -0.641 54.922 56.048 -0.808 0.000 1.193 172 H CB 1.602 30.762 29.762 -1.004 0.000 1.594 172 H HN 0.651 nan 8.280 nan 0.000 0.526 173 E N 2.749 122.506 120.200 -0.739 0.000 2.241 173 E HA 0.343 4.664 4.350 -0.048 0.000 0.263 173 E C -1.472 174.608 176.600 -0.867 0.000 0.882 173 E CA -0.586 55.464 56.400 -0.583 0.000 0.769 173 E CB 1.235 30.730 29.700 -0.341 0.000 1.185 173 E HN 0.267 nan 8.360 nan 0.000 0.415 174 F N 2.708 122.484 119.950 -0.289 0.000 2.482 174 F HA 0.397 4.895 4.527 -0.048 0.000 0.331 174 F C -0.130 175.427 175.800 -0.405 0.000 1.115 174 F CA -0.995 56.675 58.000 -0.549 0.000 0.955 174 F CB 1.741 39.969 39.000 -1.286 0.000 1.136 174 F HN 0.151 nan 8.300 nan 0.000 0.452 175 V N 4.771 124.622 119.914 -0.106 0.000 2.435 175 V HA 0.733 4.825 4.120 -0.048 0.000 0.290 175 V C -1.205 174.922 176.094 0.055 0.000 1.030 175 V CA -0.551 61.705 62.300 -0.074 0.000 0.881 175 V CB 1.662 33.397 31.823 -0.147 0.000 0.983 175 V HN 0.535 nan 8.190 nan 0.000 0.445 176 V N 7.738 127.680 119.914 0.047 0.000 2.326 176 V HA 0.495 4.587 4.120 -0.048 0.000 0.281 176 V C 0.134 176.309 176.094 0.136 0.000 1.015 176 V CA -0.678 61.739 62.300 0.197 0.000 0.823 176 V CB 0.616 32.593 31.823 0.256 0.000 1.009 176 V HN 0.908 nan 8.190 nan 0.000 0.436 177 H N 2.681 121.858 119.070 0.179 0.000 2.603 177 H HA 0.193 4.720 4.556 -0.048 0.000 0.370 177 H C 1.012 176.298 175.328 -0.069 0.000 1.225 177 H CA -0.342 55.748 56.048 0.069 0.000 1.410 177 H CB 1.468 31.246 29.762 0.027 0.000 1.495 177 H HN 0.467 nan 8.280 nan 0.000 0.602 178 K N 0.893 121.163 120.400 -0.217 0.000 2.160 178 K HA -0.162 4.129 4.320 -0.048 0.000 0.206 178 K C 1.765 178.197 176.600 -0.280 0.000 1.047 178 K CA 1.825 57.705 56.287 -0.680 0.000 0.930 178 K CB -0.259 31.941 32.500 -0.501 0.000 0.720 178 K HN 0.529 nan 8.250 nan 0.000 0.450 179 S N -0.378 115.272 115.700 -0.085 0.000 2.562 179 S HA 0.022 4.464 4.470 -0.048 0.000 0.221 179 S C 0.679 175.292 174.600 0.021 0.000 0.975 179 S CA -0.388 57.793 58.200 -0.031 0.000 0.918 179 S CB -0.446 62.737 63.200 -0.027 0.000 0.772 179 S HN 0.269 nan 8.310 nan 0.000 0.531 180 N N 2.129 120.872 118.700 0.072 0.000 2.520 180 N HA 0.152 4.863 4.740 -0.048 0.000 0.273 180 N C 1.103 176.670 175.510 0.096 0.000 1.155 180 N CA -0.186 52.921 53.050 0.094 0.000 0.967 180 N CB 0.725 39.303 38.487 0.151 0.000 1.092 180 N HN 0.260 nan 8.380 nan 0.000 0.457 181 R N 2.968 123.494 120.500 0.044 0.000 2.153 181 R HA -0.158 4.154 4.340 -0.048 0.000 0.252 181 R C 1.809 178.140 176.300 0.051 0.000 1.158 181 R CA 1.373 57.490 56.100 0.029 0.000 0.975 181 R CB -0.079 30.209 30.300 -0.019 0.000 0.871 181 R HN 0.643 nan 8.270 nan 0.000 0.450 182 L N -0.308 120.949 121.223 0.056 0.000 2.240 182 L HA -0.145 4.166 4.340 -0.048 0.000 0.211 182 L C 1.956 178.890 176.870 0.108 0.000 1.106 182 L CA 0.839 55.712 54.840 0.055 0.000 0.793 182 L CB -0.293 41.792 42.059 0.044 0.000 0.927 182 L HN 0.290 nan 8.230 nan 0.000 0.446 183 Y N 1.112 121.437 120.300 0.043 0.000 2.097 183 Y HA -0.350 4.171 4.550 -0.048 0.000 0.282 183 Y C 2.598 178.526 175.900 0.048 0.000 1.152 183 Y CA 1.983 60.113 58.100 0.051 0.000 1.136 183 Y CB 0.002 38.494 38.460 0.055 0.000 0.975 183 Y HN 0.019 nan 8.280 nan 0.000 0.498 184 K N -0.416 120.103 120.400 0.199 0.000 2.002 184 K HA -0.122 4.170 4.320 -0.048 0.000 0.209 184 K C -0.457 176.167 176.600 0.040 0.000 1.048 184 K CA 1.718 58.072 56.287 0.111 0.000 0.930 184 K CB -1.460 31.138 32.500 0.164 0.000 0.714 184 K HN 0.354 nan 8.250 nan 0.000 0.438 185 P HA -0.141 nan 4.420 nan 0.000 0.219 185 P C 1.502 178.863 177.300 0.102 0.000 1.150 185 P CA 0.895 64.087 63.100 0.153 0.000 0.814 185 P CB 0.066 31.803 31.700 0.061 0.000 0.787 186 L N -0.240 120.978 121.223 -0.009 0.000 2.027 186 L HA -0.084 4.227 4.340 -0.048 0.000 0.206 186 L C 2.426 179.231 176.870 -0.107 0.000 1.074 186 L CA 1.497 56.303 54.840 -0.056 0.000 0.745 186 L CB -1.755 40.266 42.059 -0.062 0.000 0.898 186 L HN -0.172 nan 8.230 nan 0.000 0.433 187 L N -0.070 121.025 121.223 -0.214 0.000 2.013 187 L HA -0.265 4.046 4.340 -0.048 0.000 0.212 187 L C 2.589 179.399 176.870 -0.101 0.000 1.073 187 L CA 2.102 56.805 54.840 -0.228 0.000 0.753 187 L CB -0.751 41.081 42.059 -0.378 0.000 0.890 187 L HN 0.340 nan 8.230 nan 0.000 0.432 188 K N -1.184 119.191 120.400 -0.042 0.000 2.063 188 K HA -0.222 4.070 4.320 -0.048 0.000 0.208 188 K C 2.105 178.703 176.600 -0.004 0.000 1.048 188 K CA 1.811 58.091 56.287 -0.012 0.000 0.928 188 K CB -0.316 32.199 32.500 0.025 0.000 0.713 188 K HN 0.295 nan 8.250 nan 0.000 0.442 189 L N 1.209 122.474 121.223 0.070 0.000 2.027 189 L HA -0.060 4.252 4.340 -0.048 0.000 0.206 189 L C 0.339 177.190 176.870 -0.033 0.000 1.074 189 L CA 1.580 56.462 54.840 0.070 0.000 0.745 189 L CB -0.758 41.358 42.059 0.095 0.000 0.898 189 L HN 0.030 nan 8.230 nan 0.000 0.433 190 T N 0.866 115.381 114.554 -0.065 0.000 2.934 190 T HA 0.028 4.350 4.350 -0.048 0.000 0.306 190 T C -0.188 174.476 174.700 -0.059 0.000 1.042 190 T CA 0.027 62.081 62.100 -0.077 0.000 1.145 190 T CB 0.333 69.152 68.868 -0.081 0.000 0.982 190 T HN 0.196 nan 8.240 nan 0.000 0.544 191 D N 1.550 121.917 120.400 -0.054 0.000 2.472 191 D HA 0.213 4.825 4.640 -0.048 0.000 0.234 191 D C 0.538 176.811 176.300 -0.046 0.000 1.088 191 D CA -0.739 53.234 54.000 -0.045 0.000 0.882 191 D CB 0.642 41.419 40.800 -0.037 0.000 1.037 191 D HN 0.273 nan 8.370 nan 0.000 0.520 192 D N 1.057 121.431 120.400 -0.044 0.000 2.158 192 D HA -0.201 4.410 4.640 -0.048 0.000 0.197 192 D C 1.839 178.115 176.300 -0.040 0.000 0.995 192 D CA 1.391 55.366 54.000 -0.041 0.000 0.846 192 D CB -0.049 40.730 40.800 -0.034 0.000 0.941 192 D HN 0.511 nan 8.370 nan 0.000 0.456 193 S N -0.978 114.701 115.700 -0.036 0.000 2.555 193 S HA 0.007 4.448 4.470 -0.048 0.000 0.230 193 S C 0.965 175.542 174.600 -0.038 0.000 0.978 193 S CA 0.096 58.276 58.200 -0.033 0.000 0.934 193 S CB 0.155 63.339 63.200 -0.028 0.000 0.766 193 S HN -0.080 nan 8.310 nan 0.000 0.533 194 S N 3.035 118.707 115.700 -0.045 0.000 2.062 194 S HA 0.367 4.808 4.470 -0.048 0.000 0.163 194 S C -2.043 172.514 174.600 -0.073 0.000 1.612 194 S CA -1.089 57.079 58.200 -0.054 0.000 1.251 194 S CB 1.435 64.608 63.200 -0.046 0.000 1.174 194 S HN 0.335 nan 8.310 nan 0.000 0.428 195 P HA -0.134 nan 4.420 nan 0.000 0.216 195 P C 0.902 178.120 177.300 -0.137 0.000 1.150 195 P CA 1.278 64.317 63.100 -0.102 0.000 0.843 195 P CB 0.269 31.912 31.700 -0.094 0.000 0.787 196 E N -0.576 119.544 120.200 -0.133 0.000 2.489 196 E HA 0.037 4.359 4.350 -0.048 0.000 0.193 196 E C 0.525 176.976 176.600 -0.248 0.000 1.057 196 E CA 0.403 56.696 56.400 -0.178 0.000 0.866 196 E CB -0.029 29.587 29.700 -0.139 0.000 0.916 196 E HN 0.401 nan 8.360 nan 0.000 0.500 197 E N 0.390 120.477 120.200 -0.188 0.000 2.319 197 E HA 0.181 4.502 4.350 -0.048 0.000 0.268 197 E C -0.081 176.407 176.600 -0.186 0.000 1.050 197 E CA -0.579 55.710 56.400 -0.186 0.000 0.878 197 E CB 0.495 30.155 29.700 -0.066 0.000 1.066 197 E HN -0.092 nan 8.360 nan 0.000 0.406 198 F N 1.714 121.681 119.950 0.028 0.000 2.529 198 F HA -0.080 4.418 4.527 -0.048 0.000 0.365 198 F C 1.704 177.499 175.800 -0.008 0.000 1.102 198 F CA -0.126 57.899 58.000 0.041 0.000 1.271 198 F CB 0.099 39.145 39.000 0.077 0.000 1.120 198 F HN 0.418 nan 8.300 nan 0.000 0.579 199 L N 3.347 124.651 121.223 0.135 0.000 1.970 199 L HA -0.143 4.168 4.340 -0.048 0.000 0.212 199 L C 0.962 177.723 176.870 -0.182 0.000 1.071 199 L CA 1.859 56.611 54.840 -0.146 0.000 0.751 199 L CB -0.729 41.092 42.059 -0.397 0.000 0.889 199 L HN 0.424 nan 8.230 nan 0.000 0.432 200 F N 1.256 121.294 119.950 0.146 0.000 2.669 200 F HA 0.168 4.666 4.527 -0.048 0.000 0.353 200 F C 1.380 177.222 175.800 0.069 0.000 1.192 200 F CA -0.372 57.682 58.000 0.090 0.000 1.317 200 F CB -1.159 37.875 39.000 0.057 0.000 1.652 200 F HN 0.315 nan 8.300 nan 0.000 0.608 201 N N 0.096 118.922 118.700 0.210 0.000 2.550 201 N HA -0.137 4.574 4.740 -0.048 0.000 0.186 201 N C 0.940 176.522 175.510 0.120 0.000 1.110 201 N CA 0.758 53.916 53.050 0.179 0.000 0.912 201 N CB 0.007 38.583 38.487 0.150 0.000 0.968 201 N HN 0.178 nan 8.380 nan 0.000 0.448 202 K N 0.158 120.628 120.400 0.116 0.000 2.373 202 K HA 0.326 4.618 4.320 -0.048 0.000 0.202 202 K C 0.356 176.976 176.600 0.032 0.000 1.025 202 K CA -0.156 56.175 56.287 0.072 0.000 1.115 202 K CB 0.845 33.393 32.500 0.079 0.000 0.858 202 K HN 0.247 nan 8.250 nan 0.000 0.525 203 L N 0.488 121.722 121.223 0.018 0.000 2.365 203 L HA 0.402 4.713 4.340 -0.048 0.000 0.267 203 L C 0.615 177.399 176.870 -0.143 0.000 1.033 203 L CA -0.641 54.137 54.840 -0.103 0.000 0.802 203 L CB 1.516 43.442 42.059 -0.222 0.000 1.267 203 L HN 0.002 nan 8.230 nan 0.000 0.457 204 S N -1.856 113.718 115.700 -0.210 0.000 2.643 204 S HA 0.278 4.720 4.470 -0.048 0.000 0.270 204 S C 0.186 174.633 174.600 -0.256 0.000 1.166 204 S CA -0.843 57.240 58.200 -0.195 0.000 0.815 204 S CB 1.525 64.657 63.200 -0.114 0.000 1.139 204 S HN 0.647 nan 8.310 nan 0.000 0.472 205 E N 0.639 120.720 120.200 -0.199 0.000 2.058 205 E HA -0.161 4.161 4.350 -0.048 0.000 0.194 205 E C 2.037 178.394 176.600 -0.404 0.000 0.997 205 E CA 1.044 57.287 56.400 -0.263 0.000 0.801 205 E CB -0.200 29.396 29.700 -0.173 0.000 0.746 205 E HN 0.546 nan 8.360 nan 0.000 0.450 206 R N 1.174 121.584 120.500 -0.150 0.000 2.091 206 R HA -0.174 4.138 4.340 -0.048 0.000 0.238 206 R C 2.135 178.405 176.300 -0.049 0.000 1.136 206 R CA 1.642 57.737 56.100 -0.010 0.000 0.959 206 R CB 0.060 30.367 30.300 0.012 0.000 0.856 206 R HN 0.016 nan 8.270 nan 0.000 0.437 207 K N -0.622 119.705 120.400 -0.122 0.000 2.062 207 K HA -0.051 4.241 4.320 -0.048 0.000 0.205 207 K C 1.981 178.473 176.600 -0.180 0.000 1.051 207 K CA 1.165 57.378 56.287 -0.123 0.000 0.941 207 K CB 0.082 32.503 32.500 -0.130 0.000 0.719 207 K HN 0.004 nan 8.250 nan 0.000 0.440 208 V N 0.764 120.490 119.914 -0.314 0.000 2.295 208 V HA -0.280 3.812 4.120 -0.048 0.000 0.246 208 V C 1.910 177.955 176.094 -0.082 0.000 1.049 208 V CA 1.704 63.778 62.300 -0.377 0.000 1.024 208 V CB -0.649 30.755 31.823 -0.698 0.000 0.648 208 V HN 0.312 nan 8.190 nan 0.000 0.447 209 Y N -0.168 120.140 120.300 0.014 0.000 2.207 209 Y HA -0.209 4.312 4.550 -0.048 0.000 0.287 209 Y C 2.825 178.699 175.900 -0.044 0.000 1.156 209 Y CA 1.026 59.132 58.100 0.009 0.000 1.182 209 Y CB -0.077 38.377 38.460 -0.009 0.000 0.979 209 Y HN 0.233 nan 8.280 nan 0.000 0.521 210 E N -0.286 119.966 120.200 0.086 0.000 2.107 210 E HA -0.159 4.162 4.350 -0.048 0.000 0.191 210 E C 2.326 178.888 176.600 -0.063 0.000 0.982 210 E CA 1.022 57.424 56.400 0.003 0.000 0.809 210 E CB -0.295 29.398 29.700 -0.012 0.000 0.756 210 E HN 0.260 nan 8.360 nan 0.000 0.459 211 S N 0.380 116.030 115.700 -0.083 0.000 2.362 211 S HA -0.085 4.356 4.470 -0.048 0.000 0.221 211 S C 1.989 176.481 174.600 -0.181 0.000 1.032 211 S CA 0.451 58.553 58.200 -0.164 0.000 0.973 211 S CB -0.099 63.015 63.200 -0.143 0.000 0.849 211 S HN 0.133 nan 8.310 nan 0.000 0.465 212 I N 2.188 122.741 120.570 -0.028 0.000 2.361 212 I HA -0.066 4.076 4.170 -0.048 0.000 0.251 212 I C 2.247 178.373 176.117 0.015 0.000 1.133 212 I CA 1.385 62.748 61.300 0.104 0.000 1.413 212 I CB -0.478 37.626 38.000 0.172 0.000 1.073 212 I HN 0.265 nan 8.210 nan 0.000 0.424 213 K N 0.374 120.742 120.400 -0.053 0.000 2.127 213 K HA -0.294 3.997 4.320 -0.048 0.000 0.208 213 K C 2.052 178.540 176.600 -0.187 0.000 1.047 213 K CA 2.037 58.270 56.287 -0.090 0.000 0.927 213 K CB -0.193 32.256 32.500 -0.084 0.000 0.716 213 K HN 0.682 nan 8.250 nan 0.000 0.450 214 Q N -0.935 118.635 119.800 -0.384 0.000 2.364 214 Q HA -0.139 4.172 4.340 -0.048 0.000 0.207 214 Q C 0.904 176.547 176.000 -0.595 0.000 0.970 214 Q CA 1.162 56.635 55.803 -0.550 0.000 0.888 214 Q CB -0.052 28.217 28.738 -0.781 0.000 0.951 214 Q HN 0.266 nan 8.270 nan 0.000 0.469 215 F N 0.330 120.207 119.950 -0.120 0.000 2.727 215 F HA 0.410 4.908 4.527 -0.048 0.000 0.302 215 F C 1.485 177.231 175.800 -0.090 0.000 1.097 215 F CA 0.138 58.070 58.000 -0.112 0.000 1.330 215 F CB 0.541 39.462 39.000 -0.132 0.000 1.084 215 F HN 0.224 nan 8.300 nan 0.000 0.578 216 G N 1.683 110.496 108.800 0.023 0.000 2.153 216 G HA2 -0.301 3.631 3.960 -0.048 0.000 0.252 216 G HA3 -0.301 3.631 3.960 -0.048 0.000 0.252 216 G C 0.216 175.123 174.900 0.011 0.000 0.994 216 G CA 0.620 45.719 45.100 -0.002 0.000 0.698 216 G HN 0.528 nan 8.290 nan 0.000 0.521 217 I N -4.351 116.245 120.570 0.043 0.000 3.264 217 I HA 0.992 5.133 4.170 -0.048 0.000 0.315 217 I C -0.244 175.907 176.117 0.056 0.000 1.154 217 I CA -2.147 59.176 61.300 0.038 0.000 0.962 217 I CB 1.503 39.525 38.000 0.036 0.000 1.265 217 I HN -0.088 nan 8.210 nan 0.000 0.463 218 R N 1.131 121.665 120.500 0.057 0.000 2.758 218 R HA 0.529 4.841 4.340 -0.048 0.000 0.265 218 R C 0.835 177.223 176.300 0.146 0.000 1.016 218 R CA -0.795 55.361 56.100 0.092 0.000 1.040 218 R CB 0.799 31.125 30.300 0.043 0.000 1.152 218 R HN 0.577 nan 8.270 nan 0.000 0.503 219 I N 1.705 122.417 120.570 0.237 0.000 2.264 219 I HA -0.283 3.858 4.170 -0.048 0.000 0.248 219 I C 1.964 178.212 176.117 0.219 0.000 1.111 219 I CA 1.722 63.188 61.300 0.277 0.000 1.382 219 I CB -0.789 37.506 38.000 0.491 0.000 1.060 219 I HN 0.693 nan 8.210 nan 0.000 0.418 220 K N 0.441 120.961 120.400 0.201 0.000 2.280 220 K HA -0.183 4.109 4.320 -0.048 0.000 0.202 220 K C 1.216 177.912 176.600 0.160 0.000 1.047 220 K CA 1.496 57.890 56.287 0.179 0.000 0.942 220 K CB -0.289 32.294 32.500 0.138 0.000 0.739 220 K HN 0.225 nan 8.250 nan 0.000 0.457 221 D N 1.547 122.023 120.400 0.126 0.000 2.219 221 D HA -0.078 4.533 4.640 -0.048 0.000 0.205 221 D C 1.999 178.389 176.300 0.149 0.000 0.970 221 D CA 0.855 54.925 54.000 0.117 0.000 0.851 221 D CB -0.062 40.780 40.800 0.071 0.000 0.943 221 D HN 0.266 nan 8.370 nan 0.000 0.488 222 L N 0.273 121.579 121.223 0.139 0.000 2.141 222 L HA -0.092 4.220 4.340 -0.048 0.000 0.209 222 L C 2.629 179.605 176.870 0.177 0.000 1.094 222 L CA 0.782 55.714 54.840 0.153 0.000 0.763 222 L CB -0.255 41.873 42.059 0.116 0.000 0.908 222 L HN -0.054 nan 8.230 nan 0.000 0.437 223 R N -0.147 120.460 120.500 0.179 0.000 2.062 223 R HA -0.139 4.173 4.340 -0.048 0.000 0.231 223 R C 2.308 178.686 176.300 0.131 0.000 1.136 223 R CA 1.977 58.164 56.100 0.145 0.000 0.948 223 R CB -0.274 30.165 30.300 0.231 0.000 0.845 223 R HN 0.208 nan 8.270 nan 0.000 0.430 224 T N 0.261 114.983 114.554 0.279 0.000 2.665 224 T HA -0.244 4.078 4.350 -0.048 0.000 0.268 224 T C 1.402 176.230 174.700 0.213 0.000 1.035 224 T CA 1.795 64.081 62.100 0.310 0.000 1.151 224 T CB -0.533 68.461 68.868 0.210 0.000 0.862 224 T HN 0.374 nan 8.240 nan 0.000 0.438 225 Y N 1.812 122.168 120.300 0.094 0.000 2.145 225 Y HA -0.032 4.490 4.550 -0.048 0.000 0.286 225 Y C 2.555 178.457 175.900 0.003 0.000 1.145 225 Y CA 1.275 59.458 58.100 0.139 0.000 1.148 225 Y CB -0.910 37.605 38.460 0.092 0.000 0.981 225 Y HN 0.178 nan 8.280 nan 0.000 0.507 226 G N -0.618 107.940 108.800 -0.403 0.000 2.422 226 G HA2 -0.226 3.706 3.960 -0.048 0.000 0.218 226 G HA3 -0.226 3.706 3.960 -0.048 0.000 0.218 226 G C 1.736 176.136 174.900 -0.834 0.000 1.146 226 G CA 1.327 45.676 45.100 -1.252 0.000 0.769 226 G HN 0.370 nan 8.290 nan 0.000 0.547 227 V N 1.545 121.175 119.914 -0.473 0.000 2.255 227 V HA -0.248 3.844 4.120 -0.048 0.000 0.247 227 V C 2.669 178.752 176.094 -0.019 0.000 1.051 227 V CA 1.996 64.210 62.300 -0.143 0.000 1.018 227 V CB -0.497 31.319 31.823 -0.010 0.000 0.641 227 V HN 0.397 nan 8.190 nan 0.000 0.445 228 N N -0.808 117.844 118.700 -0.080 0.000 2.084 228 N HA -0.222 4.490 4.740 -0.048 0.000 0.190 228 N C 1.909 177.409 175.510 -0.018 0.000 1.030 228 N CA 2.016 54.977 53.050 -0.149 0.000 0.849 228 N CB -0.404 37.834 38.487 -0.415 0.000 1.012 228 N HN 0.622 nan 8.380 nan 0.000 0.423 229 Y N 2.363 122.542 120.300 -0.202 0.000 2.114 229 Y HA -0.262 4.259 4.550 -0.048 0.000 0.282 229 Y C 2.482 178.496 175.900 0.191 0.000 1.165 229 Y CA 2.073 60.148 58.100 -0.041 0.000 1.148 229 Y CB -0.635 37.634 38.460 -0.318 0.000 0.972 229 Y HN 0.005 nan 8.280 nan 0.000 0.504 230 T N 0.736 115.472 114.554 0.303 0.000 2.746 230 T HA -0.236 4.086 4.350 -0.048 0.000 0.267 230 T C 1.569 176.452 174.700 0.305 0.000 1.039 230 T CA 1.505 63.803 62.100 0.330 0.000 1.142 230 T CB -0.849 68.215 68.868 0.326 0.000 0.866 230 T HN 0.507 nan 8.240 nan 0.000 0.444 231 F N 1.649 121.683 119.950 0.139 0.000 2.095 231 F HA -0.069 4.429 4.527 -0.047 0.000 0.298 231 F C 1.932 177.883 175.800 0.252 0.000 1.104 231 F CA 1.229 59.324 58.000 0.158 0.000 1.232 231 F CB -0.347 38.695 39.000 0.070 0.000 0.987 231 F HN 0.026 nan 8.300 nan 0.000 0.475 232 L N -0.956 120.582 121.223 0.525 0.000 2.046 232 L HA -0.246 4.066 4.340 -0.048 0.000 0.208 232 L C 2.357 179.663 176.870 0.727 0.000 1.077 232 L CA 1.485 56.691 54.840 0.610 0.000 0.747 232 L CB -0.970 41.311 42.059 0.370 0.000 0.896 232 L HN 0.269 nan 8.230 nan 0.000 0.432 233 Y N 1.181 121.678 120.300 0.327 0.000 2.145 233 Y HA -0.273 4.248 4.550 -0.048 0.000 0.286 233 Y C 2.264 178.265 175.900 0.169 0.000 1.145 233 Y CA 1.971 60.077 58.100 0.010 0.000 1.148 233 Y CB -0.460 37.733 38.460 -0.445 0.000 0.981 233 Y HN 0.217 nan 8.280 nan 0.000 0.507 234 N N -0.893 117.834 118.700 0.045 0.000 2.120 234 N HA -0.207 4.505 4.740 -0.048 0.000 0.188 234 N C 1.685 177.129 175.510 -0.111 0.000 1.024 234 N CA 1.359 54.361 53.050 -0.080 0.000 0.852 234 N CB -0.515 37.953 38.487 -0.032 0.000 1.003 234 N HN 0.314 nan 8.380 nan 0.000 0.424 235 F N 0.312 120.144 119.950 -0.196 0.000 2.069 235 F HA -0.205 4.293 4.527 -0.048 0.000 0.298 235 F C 2.158 177.898 175.800 -0.100 0.000 1.113 235 F CA 1.493 59.392 58.000 -0.168 0.000 1.214 235 F CB -0.459 38.511 39.000 -0.051 0.000 0.978 235 F HN 0.167 nan 8.300 nan 0.000 0.474 236 W N 1.238 122.515 121.300 -0.039 0.000 2.317 236 W HA -0.274 4.357 4.660 -0.048 0.000 0.318 236 W C 2.481 178.786 176.519 -0.358 0.000 1.227 236 W CA 3.132 60.300 57.345 -0.295 0.000 1.269 236 W CB -0.908 28.542 29.460 -0.016 0.000 1.155 236 W HN -0.052 nan 8.180 nan 0.000 0.484 237 T N 1.269 115.673 114.554 -0.251 0.000 2.684 237 T HA -0.254 4.067 4.350 -0.048 0.000 0.267 237 T C 1.471 175.894 174.700 -0.461 0.000 1.036 237 T CA 1.762 63.580 62.100 -0.469 0.000 1.148 237 T CB -0.627 67.988 68.868 -0.421 0.000 0.863 237 T HN 0.161 nan 8.240 nan 0.000 0.436 238 N N 1.030 119.488 118.700 -0.404 0.000 2.043 238 N HA -0.077 4.635 4.740 -0.048 0.000 0.193 238 N C 2.023 177.251 175.510 -0.470 0.000 1.037 238 N CA 0.857 53.667 53.050 -0.401 0.000 0.851 238 N CB -0.973 37.278 38.487 -0.392 0.000 1.027 238 N HN 0.204 nan 8.380 nan 0.000 0.422 239 V N 1.891 121.438 119.914 -0.612 0.000 2.332 239 V HA -0.194 3.898 4.120 -0.048 0.000 0.248 239 V C 2.172 177.969 176.094 -0.495 0.000 1.055 239 V CA 1.477 63.434 62.300 -0.573 0.000 1.038 239 V CB -0.319 31.119 31.823 -0.642 0.000 0.651 239 V HN 0.321 nan 8.190 nan 0.000 0.450 240 K N 0.379 120.414 120.400 -0.607 0.000 2.296 240 K HA -0.038 4.254 4.320 -0.048 0.000 0.200 240 K C 2.320 178.677 176.600 -0.405 0.000 1.048 240 K CA 1.534 57.475 56.287 -0.576 0.000 0.966 240 K CB -0.063 31.911 32.500 -0.877 0.000 0.754 240 K HN 0.685 nan 8.250 nan 0.000 0.466 241 S N 0.844 116.328 115.700 -0.360 0.000 2.591 241 S HA 0.078 4.519 4.470 -0.048 0.000 0.235 241 S C 1.163 175.644 174.600 -0.198 0.000 1.074 241 S CA -0.505 57.540 58.200 -0.258 0.000 0.925 241 S CB -0.420 62.639 63.200 -0.236 0.000 0.818 241 S HN 0.250 nan 8.310 nan 0.000 0.535 242 I N 2.112 122.562 120.570 -0.200 0.000 2.379 242 I HA 0.413 4.554 4.170 -0.048 0.000 0.290 242 I C 1.353 177.388 176.117 -0.137 0.000 1.063 242 I CA -0.185 61.024 61.300 -0.153 0.000 1.351 242 I CB 1.065 38.976 38.000 -0.148 0.000 1.410 242 I HN 0.288 nan 8.210 nan 0.000 0.505 243 S N 7.486 123.120 115.700 -0.110 0.000 2.398 243 S HA -0.016 4.425 4.470 -0.048 0.000 0.220 243 S C -1.205 173.342 174.600 -0.090 0.000 1.038 243 S CA 0.965 59.107 58.200 -0.097 0.000 1.080 243 S CB -1.284 61.870 63.200 -0.077 0.000 1.039 243 S HN 0.782 nan 8.310 nan 0.000 0.419 244 P HA 0.384 nan 4.420 nan 0.000 0.287 244 P C -1.200 176.051 177.300 -0.081 0.000 1.294 244 P CA -0.301 62.757 63.100 -0.070 0.000 0.776 244 P CB 0.597 32.265 31.700 -0.054 0.000 0.889 245 L N 6.161 127.331 121.223 -0.089 0.000 2.534 245 L HA 0.145 4.457 4.340 -0.048 0.000 0.271 245 L C -1.491 175.333 176.870 -0.077 0.000 1.178 245 L CA -1.142 53.637 54.840 -0.102 0.000 0.907 245 L CB -0.605 41.389 42.059 -0.109 0.000 1.164 245 L HN 0.325 nan 8.230 nan 0.000 0.482 246 P HA 0.008 nan 4.420 nan 0.000 0.270 246 P C -0.493 176.786 177.300 -0.036 0.000 1.221 246 P CA -0.337 62.731 63.100 -0.052 0.000 0.788 246 P CB 0.329 31.995 31.700 -0.056 0.000 0.904 247 S N 1.435 117.126 115.700 -0.014 0.000 2.576 247 S HA 0.090 4.532 4.470 -0.048 0.000 0.272 247 S C -1.615 172.998 174.600 0.022 0.000 1.352 247 S CA -0.688 57.514 58.200 0.004 0.000 1.021 247 S CB -0.295 62.912 63.200 0.011 0.000 0.887 247 S HN 0.246 nan 8.310 nan 0.000 0.542 248 P HA -0.199 nan 4.420 nan 0.000 0.214 248 P C 1.361 178.719 177.300 0.097 0.000 1.164 248 P CA 1.711 64.863 63.100 0.087 0.000 0.942 248 P CB -0.089 31.662 31.700 0.085 0.000 0.791 249 K N -0.405 120.040 120.400 0.075 0.000 2.052 249 K HA -0.244 4.048 4.320 -0.048 0.000 0.215 249 K C 2.178 178.819 176.600 0.068 0.000 1.053 249 K CA 2.144 58.474 56.287 0.072 0.000 0.934 249 K CB -0.429 32.102 32.500 0.051 0.000 0.717 249 K HN -0.002 nan 8.250 nan 0.000 0.450 250 K N 0.246 120.673 120.400 0.045 0.000 2.097 250 K HA -0.141 4.150 4.320 -0.048 0.000 0.206 250 K C 1.930 178.548 176.600 0.030 0.000 1.049 250 K CA 0.934 57.238 56.287 0.030 0.000 0.933 250 K CB -0.105 32.400 32.500 0.008 0.000 0.717 250 K HN -0.008 nan 8.250 nan 0.000 0.442 251 L N 0.955 122.198 121.223 0.034 0.000 2.005 251 L HA -0.059 4.252 4.340 -0.048 0.000 0.207 251 L C 1.777 178.706 176.870 0.099 0.000 1.072 251 L CA 1.547 56.396 54.840 0.015 0.000 0.744 251 L CB -0.444 41.608 42.059 -0.012 0.000 0.895 251 L HN 0.180 nan 8.230 nan 0.000 0.433 252 I N -0.174 120.516 120.570 0.201 0.000 2.127 252 I HA -0.341 3.800 4.170 -0.048 0.000 0.241 252 I C 2.647 178.889 176.117 0.207 0.000 1.075 252 I CA 1.527 63.000 61.300 0.287 0.000 1.334 252 I CB -0.900 37.270 38.000 0.285 0.000 1.040 252 I HN 0.323 nan 8.210 nan 0.000 0.405 253 A N 0.610 123.513 122.820 0.138 0.000 1.892 253 A HA -0.253 4.038 4.320 -0.048 0.000 0.218 253 A C 2.298 179.932 177.584 0.083 0.000 1.188 253 A CA 2.096 54.196 52.037 0.105 0.000 0.631 253 A CB -1.007 18.037 19.000 0.073 0.000 0.822 253 A HN 0.418 nan 8.150 nan 0.000 0.447 254 L N -0.345 120.908 121.223 0.050 0.000 2.046 254 L HA -0.111 4.201 4.340 -0.048 0.000 0.208 254 L C 2.462 179.340 176.870 0.014 0.000 1.077 254 L CA 2.850 57.701 54.840 0.019 0.000 0.747 254 L CB -1.029 41.017 42.059 -0.020 0.000 0.896 254 L HN 0.382 nan 8.230 nan 0.000 0.432 255 T N 0.060 114.613 114.554 -0.001 0.000 2.777 255 T HA -0.085 4.237 4.350 -0.048 0.000 0.266 255 T C 1.965 176.682 174.700 0.027 0.000 1.040 255 T CA 1.456 63.503 62.100 -0.089 0.000 1.141 255 T CB -0.177 68.507 68.868 -0.308 0.000 0.868 255 T HN 0.173 nan 8.240 nan 0.000 0.444 256 I N 1.468 122.141 120.570 0.171 0.000 2.226 256 I HA -0.098 4.044 4.170 -0.048 0.000 0.245 256 I C 2.413 178.635 176.117 0.174 0.000 1.100 256 I CA 1.385 62.838 61.300 0.255 0.000 1.374 256 I CB -1.019 37.128 38.000 0.244 0.000 1.057 256 I HN 0.258 nan 8.210 nan 0.000 0.413 257 K N 0.793 121.267 120.400 0.123 0.000 2.063 257 K HA -0.223 4.068 4.320 -0.048 0.000 0.208 257 K C 2.140 178.803 176.600 0.105 0.000 1.048 257 K CA 1.528 57.876 56.287 0.102 0.000 0.928 257 K CB 0.048 32.590 32.500 0.070 0.000 0.713 257 K HN 0.379 nan 8.250 nan 0.000 0.442 258 Q N -0.617 119.236 119.800 0.089 0.000 2.079 258 Q HA -0.107 4.204 4.340 -0.048 0.000 0.200 258 Q C 2.052 178.133 176.000 0.136 0.000 0.974 258 Q CA 2.018 57.875 55.803 0.089 0.000 0.840 258 Q CB -0.005 28.765 28.738 0.053 0.000 0.898 258 Q HN 0.320 nan 8.270 nan 0.000 0.430 259 T N 0.901 115.552 114.554 0.162 0.000 2.674 259 T HA -0.166 4.156 4.350 -0.048 0.000 0.265 259 T C 1.937 176.772 174.700 0.225 0.000 1.039 259 T CA 1.279 63.509 62.100 0.216 0.000 1.150 259 T CB -0.401 68.634 68.868 0.279 0.000 0.864 259 T HN 0.399 nan 8.240 nan 0.000 0.427 260 A N 1.407 124.372 122.820 0.242 0.000 1.978 260 A HA -0.169 4.122 4.320 -0.048 0.000 0.220 260 A C 2.278 179.994 177.584 0.219 0.000 1.170 260 A CA 1.720 53.939 52.037 0.304 0.000 0.636 260 A CB -0.502 18.666 19.000 0.279 0.000 0.810 260 A HN 0.495 nan 8.150 nan 0.000 0.448 261 E N 0.069 120.368 120.200 0.165 0.000 2.107 261 E HA -0.088 4.234 4.350 -0.048 0.000 0.191 261 E C 1.990 178.672 176.600 0.136 0.000 0.982 261 E CA 1.272 57.747 56.400 0.126 0.000 0.809 261 E CB -0.097 29.660 29.700 0.095 0.000 0.756 261 E HN 0.349 nan 8.360 nan 0.000 0.459 262 V N 0.816 120.835 119.914 0.174 0.000 2.295 262 V HA -0.232 3.859 4.120 -0.048 0.000 0.246 262 V C 2.573 178.829 176.094 0.270 0.000 1.049 262 V CA 1.497 63.935 62.300 0.230 0.000 1.024 262 V CB -0.334 31.654 31.823 0.274 0.000 0.648 262 V HN 0.136 nan 8.190 nan 0.000 0.447 263 V N -0.143 119.883 119.914 0.187 0.000 2.488 263 V HA 0.211 4.302 4.120 -0.048 0.000 0.246 263 V C 1.727 177.826 176.094 0.008 0.000 1.046 263 V CA 1.539 63.883 62.300 0.074 0.000 1.053 263 V CB -0.528 31.148 31.823 -0.245 0.000 0.679 263 V HN 0.790 nan 8.190 nan 0.000 0.458 264 G N 0.454 109.273 108.800 0.032 0.000 2.145 264 G HA2 -0.163 3.769 3.960 -0.048 0.000 0.176 264 G HA3 -0.163 3.769 3.960 -0.048 0.000 0.176 264 G C 0.069 175.098 174.900 0.216 0.000 1.013 264 G CA 0.108 45.309 45.100 0.168 0.000 0.689 264 G HN 0.868 nan 8.290 nan 0.000 0.506 265 H N -2.494 116.657 119.070 0.134 0.000 2.960 265 H HA 0.796 5.323 4.556 -0.047 0.000 0.303 265 H C 0.470 175.848 175.328 0.084 0.000 1.412 265 H CA -0.456 55.656 56.048 0.108 0.000 1.227 265 H CB 0.927 30.737 29.762 0.081 0.000 1.912 265 H HN 0.335 nan 8.280 nan 0.000 0.583 266 T N -1.369 113.288 114.554 0.172 0.000 2.898 266 T HA 0.085 4.406 4.350 -0.048 0.000 0.301 266 T C -1.873 172.845 174.700 0.031 0.000 1.049 266 T CA -1.431 60.720 62.100 0.084 0.000 1.095 266 T CB 1.134 70.030 68.868 0.047 0.000 0.976 266 T HN 0.354 nan 8.240 nan 0.000 0.539 267 P HA -0.190 nan 4.420 nan 0.000 0.216 267 P C 2.058 179.370 177.300 0.021 0.000 1.150 267 P CA 1.613 64.750 63.100 0.062 0.000 0.843 267 P CB -0.151 31.594 31.700 0.076 0.000 0.787 268 S N -0.861 114.848 115.700 0.014 0.000 2.359 268 S HA -0.204 4.237 4.470 -0.048 0.000 0.224 268 S C 1.953 176.542 174.600 -0.018 0.000 1.035 268 S CA 1.402 59.607 58.200 0.008 0.000 1.018 268 S CB -1.572 61.639 63.200 0.018 0.000 0.876 268 S HN -0.010 nan 8.310 nan 0.000 0.448 269 I N 1.692 122.225 120.570 -0.061 0.000 2.439 269 I HA 0.011 4.152 4.170 -0.048 0.000 0.251 269 I C 2.607 178.685 176.117 -0.065 0.000 1.139 269 I CA 0.781 62.044 61.300 -0.062 0.000 1.438 269 I CB -0.791 37.186 38.000 -0.039 0.000 1.085 269 I HN 0.387 nan 8.210 nan 0.000 0.427 270 S N 0.226 115.767 115.700 -0.265 0.000 2.365 270 S HA -0.319 4.122 4.470 -0.048 0.000 0.225 270 S C 2.223 176.872 174.600 0.082 0.000 1.039 270 S CA 2.163 60.303 58.200 -0.101 0.000 1.033 270 S CB -0.289 62.911 63.200 0.000 0.000 0.887 270 S HN 0.524 nan 8.310 nan 0.000 0.447 271 K N 0.238 120.658 120.400 0.032 0.000 2.098 271 K HA 0.065 4.356 4.320 -0.048 0.000 0.203 271 K C 2.504 179.096 176.600 -0.014 0.000 1.051 271 K CA 0.613 56.905 56.287 0.009 0.000 0.957 271 K CB -0.203 32.307 32.500 0.016 0.000 0.738 271 K HN 0.214 nan 8.250 nan 0.000 0.447 272 R N -0.269 120.225 120.500 -0.010 0.000 2.075 272 R HA -0.051 4.261 4.340 -0.048 0.000 0.232 272 R C 1.384 177.642 176.300 -0.069 0.000 1.126 272 R CA 1.618 57.699 56.100 -0.031 0.000 0.963 272 R CB -0.015 30.273 30.300 -0.020 0.000 0.858 272 R HN 0.246 nan 8.270 nan 0.000 0.435 273 A N -1.701 121.074 122.820 -0.075 0.000 2.419 273 A HA 0.198 4.489 4.320 -0.048 0.000 0.233 273 A C 0.532 177.835 177.584 -0.469 0.000 1.217 273 A CA -0.358 51.527 52.037 -0.254 0.000 0.944 273 A CB 0.376 19.194 19.000 -0.304 0.000 1.025 273 A HN 0.347 nan 8.150 nan 0.000 0.524 274 Y N -1.497 118.777 120.300 -0.044 0.000 2.736 274 Y HA 0.351 4.872 4.550 -0.047 0.000 0.272 274 Y C 0.917 176.770 175.900 -0.078 0.000 1.118 274 Y CA -0.379 57.708 58.100 -0.021 0.000 1.248 274 Y CB 0.101 38.593 38.460 0.055 0.000 1.437 274 Y HN 0.026 nan 8.280 nan 0.000 0.481 275 M N 1.646 121.258 119.600 0.020 0.000 2.252 275 M HA 0.172 4.623 4.480 -0.048 0.000 0.348 275 M C 0.329 176.516 176.300 -0.188 0.000 1.334 275 M CA -0.277 54.931 55.300 -0.154 0.000 1.071 275 M CB -0.082 32.371 32.600 -0.246 0.000 1.763 275 M HN 0.231 nan 8.290 nan 0.000 0.452 276 A N 3.460 126.122 122.820 -0.263 0.000 2.488 276 A HA 0.279 4.570 4.320 -0.048 0.000 0.249 276 A C 1.450 178.892 177.584 -0.236 0.000 1.083 276 A CA 0.146 52.045 52.037 -0.230 0.000 0.768 276 A CB -0.164 18.657 19.000 -0.298 0.000 1.017 276 A HN 0.976 nan 8.150 nan 0.000 0.496 277 T N 0.360 114.812 114.554 -0.169 0.000 2.788 277 T HA -0.161 4.161 4.350 -0.048 0.000 0.268 277 T C 1.582 176.186 174.700 -0.160 0.000 1.044 277 T CA 2.214 64.222 62.100 -0.153 0.000 1.139 277 T CB -0.692 68.107 68.868 -0.115 0.000 0.867 277 T HN 0.548 nan 8.240 nan 0.000 0.454 278 T N 1.826 116.287 114.554 -0.155 0.000 2.867 278 T HA 0.190 4.512 4.350 -0.048 0.000 0.268 278 T C 1.878 176.470 174.700 -0.180 0.000 1.057 278 T CA 0.847 62.865 62.100 -0.138 0.000 1.136 278 T CB -0.401 68.391 68.868 -0.127 0.000 0.874 278 T HN 0.391 nan 8.240 nan 0.000 0.466 279 I N 0.477 120.884 120.570 -0.272 0.000 2.226 279 I HA -0.136 4.006 4.170 -0.048 0.000 0.245 279 I C 2.131 178.032 176.117 -0.360 0.000 1.100 279 I CA 0.811 61.893 61.300 -0.364 0.000 1.374 279 I CB -0.212 37.471 38.000 -0.529 0.000 1.057 279 I HN 0.184 nan 8.210 nan 0.000 0.413 280 L N 0.942 121.963 121.223 -0.336 0.000 2.027 280 L HA -0.212 4.099 4.340 -0.048 0.000 0.206 280 L C 2.591 179.364 176.870 -0.163 0.000 1.074 280 L CA 2.000 56.680 54.840 -0.267 0.000 0.745 280 L CB -1.027 40.901 42.059 -0.219 0.000 0.898 280 L HN 0.403 nan 8.230 nan 0.000 0.433 281 E N -0.586 119.528 120.200 -0.145 0.000 2.152 281 E HA -0.255 4.067 4.350 -0.048 0.000 0.192 281 E C 2.103 178.625 176.600 -0.130 0.000 0.983 281 E CA 1.331 57.670 56.400 -0.102 0.000 0.818 281 E CB -0.564 29.091 29.700 -0.075 0.000 0.758 281 E HN 0.620 nan 8.360 nan 0.000 0.467 282 M N 0.444 119.913 119.600 -0.219 0.000 2.394 282 M HA 0.046 4.498 4.480 -0.048 0.000 0.264 282 M C 1.679 177.758 176.300 -0.368 0.000 1.073 282 M CA 0.979 56.043 55.300 -0.394 0.000 1.111 282 M CB 0.158 32.377 32.600 -0.635 0.000 1.401 282 M HN -0.009 nan 8.290 nan 0.000 0.448 283 V N 1.193 120.979 119.914 -0.213 0.000 3.380 283 V HA -0.058 4.033 4.120 -0.048 0.000 0.268 283 V C 1.894 178.056 176.094 0.113 0.000 1.168 283 V CA 1.335 63.614 62.300 -0.037 0.000 1.156 283 V CB -0.590 31.104 31.823 -0.213 0.000 0.785 283 V HN 0.544 nan 8.190 nan 0.000 0.487 284 K N -0.522 119.906 120.400 0.047 0.000 2.284 284 K HA 0.029 4.320 4.320 -0.048 0.000 0.198 284 K C 0.768 177.416 176.600 0.080 0.000 1.048 284 K CA 0.010 56.341 56.287 0.073 0.000 0.987 284 K CB 0.124 32.642 32.500 0.031 0.000 0.800 284 K HN 0.281 nan 8.250 nan 0.000 0.486 285 D N 1.790 122.225 120.400 0.058 0.000 2.412 285 D HA -0.034 4.578 4.640 -0.048 0.000 0.257 285 D C 0.272 176.658 176.300 0.144 0.000 1.217 285 D CA 0.529 54.570 54.000 0.068 0.000 0.897 285 D CB 0.849 41.654 40.800 0.007 0.000 1.132 285 D HN -0.031 nan 8.370 nan 0.000 0.493 286 K N 2.720 123.184 120.400 0.108 0.000 2.439 286 K HA -0.037 4.254 4.320 -0.048 0.000 0.197 286 K C 1.105 177.772 176.600 0.112 0.000 1.041 286 K CA 0.282 56.634 56.287 0.109 0.000 0.970 286 K CB 0.256 32.798 32.500 0.070 0.000 0.773 286 K HN 0.374 nan 8.250 nan 0.000 0.479 287 N N 0.311 119.081 118.700 0.117 0.000 2.459 287 N HA -0.107 4.605 4.740 -0.048 0.000 0.181 287 N C 1.255 176.877 175.510 0.186 0.000 1.046 287 N CA 0.744 53.863 53.050 0.115 0.000 0.904 287 N CB -0.002 38.537 38.487 0.087 0.000 0.964 287 N HN 0.213 nan 8.380 nan 0.000 0.444 288 F N 1.023 120.996 119.950 0.038 0.000 2.149 288 F HA -0.046 4.452 4.527 -0.047 0.000 0.294 288 F C 1.840 177.707 175.800 0.111 0.000 1.095 288 F CA 0.174 58.214 58.000 0.066 0.000 1.276 288 F CB 0.035 39.072 39.000 0.063 0.000 1.023 288 F HN -0.167 nan 8.300 nan 0.000 0.480 289 L N 0.898 122.153 121.223 0.053 0.000 2.123 289 L HA -0.363 3.949 4.340 -0.048 0.000 0.217 289 L C 1.776 178.563 176.870 -0.138 0.000 1.081 289 L CA 1.977 56.778 54.840 -0.065 0.000 0.772 289 L CB -0.977 41.085 42.059 0.006 0.000 0.890 289 L HN 0.171 nan 8.230 nan 0.000 0.437 290 D N -1.301 119.055 120.400 -0.072 0.000 2.144 290 D HA -0.097 4.514 4.640 -0.048 0.000 0.200 290 D C 2.358 178.613 176.300 -0.076 0.000 0.978 290 D CA 1.186 55.147 54.000 -0.064 0.000 0.833 290 D CB -0.234 40.556 40.800 -0.017 0.000 0.961 290 D HN 0.167 nan 8.370 nan 0.000 0.470 291 V N 0.788 120.654 119.914 -0.080 0.000 2.287 291 V HA -0.246 3.845 4.120 -0.048 0.000 0.248 291 V C 2.685 178.719 176.094 -0.100 0.000 1.053 291 V CA 1.193 63.461 62.300 -0.053 0.000 1.027 291 V CB -0.854 30.978 31.823 0.015 0.000 0.646 291 V HN 0.063 nan 8.190 nan 0.000 0.447 292 V N -0.107 119.638 119.914 -0.281 0.000 2.324 292 V HA -0.314 3.778 4.120 -0.048 0.000 0.250 292 V C 2.601 178.577 176.094 -0.198 0.000 1.060 292 V CA 2.245 64.352 62.300 -0.323 0.000 1.042 292 V CB -1.006 30.506 31.823 -0.519 0.000 0.650 292 V HN 0.559 nan 8.190 nan 0.000 0.450 293 S N -0.565 115.028 115.700 -0.179 0.000 2.412 293 S HA -0.322 4.119 4.470 -0.048 0.000 0.246 293 S C 1.522 176.067 174.600 -0.092 0.000 1.073 293 S CA 2.294 60.405 58.200 -0.149 0.000 1.186 293 S CB -0.269 62.870 63.200 -0.101 0.000 1.084 293 S HN 0.548 nan 8.310 nan 0.000 0.434 294 K N 1.572 121.959 120.400 -0.021 0.000 3.010 294 K HA 0.203 4.495 4.320 -0.048 0.000 0.211 294 K C -0.499 176.161 176.600 0.099 0.000 1.146 294 K CA -0.130 56.175 56.287 0.030 0.000 1.070 294 K CB 0.745 33.256 32.500 0.020 0.000 0.908 294 K HN 0.489 nan 8.250 nan 0.000 0.463 295 T N -2.879 111.776 114.554 0.169 0.000 2.925 295 T HA 0.388 4.709 4.350 -0.048 0.000 0.285 295 T C 0.514 175.453 174.700 0.399 0.000 1.021 295 T CA -0.763 61.489 62.100 0.254 0.000 1.042 295 T CB 1.657 70.702 68.868 0.295 0.000 1.037 295 T HN -0.088 nan 8.240 nan 0.000 0.481 296 T N 1.805 116.521 114.554 0.270 0.000 2.813 296 T HA 0.188 4.509 4.350 -0.048 0.000 0.297 296 T C 0.776 175.474 174.700 -0.003 0.000 1.036 296 T CA -0.436 61.797 62.100 0.220 0.000 1.044 296 T CB 0.229 69.174 68.868 0.128 0.000 0.993 296 T HN 0.596 nan 8.240 nan 0.000 0.535 297 F N 1.382 120.955 119.950 -0.629 0.000 2.126 297 F HA -0.165 4.333 4.527 -0.048 0.000 0.299 297 F C 1.979 177.659 175.800 -0.200 0.000 1.096 297 F CA 1.717 59.200 58.000 -0.862 0.000 1.255 297 F CB -0.190 38.248 39.000 -0.938 0.000 0.997 297 F HN 0.557 nan 8.300 nan 0.000 0.479 298 D N 0.079 120.379 120.400 -0.166 0.000 2.149 298 D HA -0.143 4.468 4.640 -0.048 0.000 0.201 298 D C 2.122 178.367 176.300 -0.092 0.000 0.972 298 D CA 1.337 55.260 54.000 -0.128 0.000 0.835 298 D CB -0.274 40.553 40.800 0.045 0.000 0.966 298 D HN 0.495 nan 8.370 nan 0.000 0.476 299 E N 0.133 120.326 120.200 -0.012 0.000 2.058 299 E HA -0.190 4.132 4.350 -0.048 0.000 0.194 299 E C 1.954 178.579 176.600 0.043 0.000 0.997 299 E CA 0.699 57.123 56.400 0.040 0.000 0.801 299 E CB -0.214 29.543 29.700 0.095 0.000 0.746 299 E HN 0.212 nan 8.360 nan 0.000 0.450 300 F N 1.571 121.443 119.950 -0.131 0.000 2.134 300 F HA -0.173 4.325 4.527 -0.048 0.000 0.299 300 F C 2.076 177.780 175.800 -0.160 0.000 1.097 300 F CA 0.998 58.940 58.000 -0.097 0.000 1.264 300 F CB -0.375 38.589 39.000 -0.059 0.000 1.001 300 F HN -0.002 nan 8.300 nan 0.000 0.479 301 L N -0.229 120.623 121.223 -0.618 0.000 2.046 301 L HA -0.123 4.188 4.340 -0.048 0.000 0.208 301 L C 2.575 179.204 176.870 -0.402 0.000 1.077 301 L CA 2.247 56.703 54.840 -0.639 0.000 0.747 301 L CB -1.441 40.232 42.059 -0.643 0.000 0.896 301 L HN 0.276 nan 8.230 nan 0.000 0.432 302 S N -0.689 114.862 115.700 -0.247 0.000 2.368 302 S HA -0.152 4.290 4.470 -0.048 0.000 0.225 302 S C 2.050 176.568 174.600 -0.137 0.000 1.030 302 S CA 1.608 59.710 58.200 -0.164 0.000 0.999 302 S CB -0.436 62.752 63.200 -0.021 0.000 0.844 302 S HN 0.496 nan 8.310 nan 0.000 0.459 303 I N 0.934 121.458 120.570 -0.077 0.000 2.208 303 I HA -0.159 3.982 4.170 -0.048 0.000 0.245 303 I C 2.267 178.367 176.117 -0.028 0.000 1.097 303 I CA 0.991 62.290 61.300 -0.002 0.000 1.363 303 I CB -0.353 37.712 38.000 0.107 0.000 1.051 303 I HN 0.190 nan 8.210 nan 0.000 0.413 304 V N 0.099 119.926 119.914 -0.145 0.000 2.261 304 V HA -0.252 3.839 4.120 -0.048 0.000 0.246 304 V C 2.425 178.496 176.094 -0.039 0.000 1.047 304 V CA 1.642 63.866 62.300 -0.127 0.000 1.015 304 V CB -0.413 31.238 31.823 -0.286 0.000 0.642 304 V HN 0.225 nan 8.190 nan 0.000 0.446 305 V N 0.360 120.191 119.914 -0.139 0.000 2.282 305 V HA -0.332 3.760 4.120 -0.048 0.000 0.249 305 V C 2.283 178.297 176.094 -0.133 0.000 1.057 305 V CA 2.496 64.664 62.300 -0.219 0.000 1.032 305 V CB -0.780 30.603 31.823 -0.735 0.000 0.645 305 V HN 0.568 nan 8.190 nan 0.000 0.447 306 D N -1.260 119.076 120.400 -0.107 0.000 2.123 306 D HA -0.193 4.418 4.640 -0.048 0.000 0.196 306 D C 2.076 178.369 176.300 -0.012 0.000 0.992 306 D CA 1.730 55.702 54.000 -0.047 0.000 0.833 306 D CB -0.349 40.442 40.800 -0.015 0.000 0.954 306 D HN 0.672 nan 8.370 nan 0.000 0.455 307 H N -0.082 118.944 119.070 -0.073 0.000 2.389 307 H HA -0.016 4.511 4.556 -0.048 0.000 0.299 307 H C 1.829 177.108 175.328 -0.081 0.000 1.081 307 H CA 1.160 57.159 56.048 -0.081 0.000 1.345 307 H CB -0.101 29.588 29.762 -0.121 0.000 1.393 307 H HN -0.052 nan 8.280 nan 0.000 0.520 308 V N 0.714 120.567 119.914 -0.102 0.000 2.358 308 V HA -0.197 3.894 4.120 -0.048 0.000 0.246 308 V C 2.447 178.466 176.094 -0.126 0.000 1.047 308 V CA 1.827 64.058 62.300 -0.116 0.000 1.035 308 V CB -0.401 31.462 31.823 0.067 0.000 0.658 308 V HN 0.385 nan 8.190 nan 0.000 0.452 309 K N 0.857 121.199 120.400 -0.097 0.000 2.020 309 K HA -0.194 4.098 4.320 -0.048 0.000 0.212 309 K C 2.261 178.797 176.600 -0.108 0.000 1.050 309 K CA 2.067 58.302 56.287 -0.088 0.000 0.929 309 K CB -0.369 32.087 32.500 -0.073 0.000 0.714 309 K HN 0.642 nan 8.250 nan 0.000 0.443 310 S N -0.583 115.037 115.700 -0.132 0.000 2.561 310 S HA 0.048 4.489 4.470 -0.048 0.000 0.225 310 S C 1.673 176.167 174.600 -0.178 0.000 0.977 310 S CA 0.591 58.715 58.200 -0.126 0.000 0.926 310 S CB 0.521 63.665 63.200 -0.093 0.000 0.769 310 S HN 0.027 nan 8.310 nan 0.000 0.533 311 S N 0.406 115.950 115.700 -0.259 0.000 2.505 311 S HA 0.158 4.599 4.470 -0.048 0.000 0.216 311 S C 1.721 176.218 174.600 -0.172 0.000 1.018 311 S CA 0.438 58.475 58.200 -0.272 0.000 0.911 311 S CB -0.045 62.867 63.200 -0.481 0.000 0.818 311 S HN 0.636 nan 8.310 nan 0.000 0.497 312 T N 1.169 115.640 114.554 -0.139 0.000 2.942 312 T HA 0.088 4.409 4.350 -0.048 0.000 0.265 312 T C 0.091 174.742 174.700 -0.082 0.000 1.062 312 T CA 0.859 62.900 62.100 -0.097 0.000 1.139 312 T CB 0.057 68.881 68.868 -0.074 0.000 0.883 312 T HN 0.257 nan 8.240 nan 0.000 0.468 313 D N 0.000 120.351 120.400 -0.082 0.000 6.856 313 D HA 0.000 4.611 4.640 -0.048 0.000 0.175 313 D CA 0.000 53.959 54.000 -0.067 0.000 0.868 313 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 313 D HN 0.000 nan 8.370 nan 0.000 0.683