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 2vel_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKXSGSPDSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRWY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LAGXXXLKPE FVDIIKATQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.615 174.600 0.024 0.000 1.055 2 S CA 0.000 58.212 58.200 0.021 0.000 1.107 2 S CB 0.000 63.207 63.200 0.011 0.000 0.593 3 K N 3.054 123.470 120.400 0.026 0.000 2.414 3 K HA 0.219 4.541 4.320 0.002 0.000 0.272 3 K C -2.119 174.516 176.600 0.060 0.000 0.993 3 K CA -0.836 55.469 56.287 0.031 0.000 0.964 3 K CB 0.155 32.668 32.500 0.022 0.000 0.925 3 K HN 0.313 nan 8.250 nan 0.000 0.487 4 P HA -0.077 nan 4.420 nan 0.000 0.275 4 P C -0.911 176.453 177.300 0.105 0.000 1.270 4 P CA -0.385 62.763 63.100 0.080 0.000 0.791 4 P CB 0.383 32.132 31.700 0.083 0.000 1.089 5 Q N 1.117 120.978 119.800 0.103 0.000 2.262 5 Q HA 0.046 4.387 4.340 0.002 0.000 0.298 5 Q C -1.883 174.192 176.000 0.125 0.000 1.083 5 Q CA -1.138 54.729 55.803 0.106 0.000 0.962 5 Q CB -0.051 28.742 28.738 0.092 0.000 1.104 5 Q HN 0.234 nan 8.270 nan 0.000 0.376 6 P HA 0.152 nan 4.420 nan 0.000 0.272 6 P C -0.689 176.648 177.300 0.061 0.000 1.230 6 P CA 0.172 63.357 63.100 0.143 0.000 0.788 6 P CB 0.768 32.543 31.700 0.124 0.000 0.949 7 I N 0.306 120.914 120.570 0.062 0.000 2.545 7 I HA 0.499 4.670 4.170 0.002 0.000 0.292 7 I C -0.221 175.907 176.117 0.018 0.000 1.040 7 I CA -1.033 60.275 61.300 0.014 0.000 1.068 7 I CB 2.173 40.225 38.000 0.087 0.000 1.251 7 I HN 0.276 nan 8.210 nan 0.000 0.424 8 A N 5.091 127.891 122.820 -0.033 0.000 2.293 8 A HA 0.850 5.171 4.320 0.002 0.000 0.312 8 A C -0.405 177.341 177.584 0.269 0.000 1.309 8 A CA -0.465 51.631 52.037 0.099 0.000 0.839 8 A CB 0.787 19.678 19.000 -0.182 0.000 1.155 8 A HN 0.751 nan 8.150 nan 0.000 0.501 9 A N 2.148 125.148 122.820 0.300 0.000 2.288 9 A HA 0.764 5.086 4.320 0.002 0.000 0.320 9 A C 0.235 177.782 177.584 -0.062 0.000 1.217 9 A CA 0.035 52.132 52.037 0.099 0.000 0.840 9 A CB 0.803 19.843 19.000 0.066 0.000 1.179 9 A HN 1.937 nan 8.150 nan 0.000 0.504 10 A N 2.762 125.303 122.820 -0.464 0.000 2.260 10 A HA 0.592 4.913 4.320 0.002 0.000 0.314 10 A C -0.193 177.253 177.584 -0.230 0.000 1.257 10 A CA -0.574 51.059 52.037 -0.674 0.000 0.871 10 A CB 0.007 18.299 19.000 -1.179 0.000 1.166 10 A HN 0.819 nan 8.150 nan 0.000 0.522 11 N N 2.032 120.648 118.700 -0.140 0.000 2.501 11 N HA 0.292 5.033 4.740 0.002 0.000 0.245 11 N C -0.907 174.592 175.510 -0.019 0.000 0.974 11 N CA -0.355 52.644 53.050 -0.085 0.000 0.941 11 N CB 0.388 38.765 38.487 -0.183 0.000 1.122 11 N HN 0.696 nan 8.380 nan 0.000 0.507 12 W N 6.369 127.609 121.300 -0.100 0.000 2.381 12 W HA 0.162 4.823 4.660 0.002 0.000 0.321 12 W C -0.229 176.262 176.519 -0.047 0.000 1.407 12 W CA -0.180 57.134 57.345 -0.052 0.000 1.274 12 W CB 0.450 29.906 29.460 -0.008 0.000 1.310 12 W HN 0.326 nan 8.180 nan 0.000 0.551 16 G N 1.409 110.076 108.800 -0.222 0.000 2.168 16 G HA2 -0.172 3.789 3.960 0.002 0.000 0.197 16 G HA3 -0.172 3.789 3.960 0.002 0.000 0.197 16 G C 0.115 174.931 174.900 -0.140 0.000 0.997 16 G CA 0.253 45.270 45.100 -0.137 0.000 0.658 16 G HN 1.347 nan 8.290 nan 0.000 0.513 17 S N 1.469 117.054 115.700 -0.191 0.000 2.510 17 S HA 0.506 4.978 4.470 0.002 0.000 0.279 17 S C 0.274 174.840 174.600 -0.057 0.000 1.284 17 S CA -0.237 57.876 58.200 -0.144 0.000 1.059 17 S CB 1.112 64.206 63.200 -0.177 0.000 0.901 17 S HN 0.240 nan 8.310 nan 0.000 0.491 18 P HA 0.083 nan 4.420 nan 0.000 0.233 18 P C -0.301 176.989 177.300 -0.016 0.000 1.167 18 P CA 0.440 63.528 63.100 -0.021 0.000 0.770 18 P CB 0.040 31.728 31.700 -0.019 0.000 0.837 19 D N 0.046 120.434 120.400 -0.020 0.000 2.312 19 D HA 0.103 4.745 4.640 0.002 0.000 0.248 19 D C 0.091 176.381 176.300 -0.016 0.000 1.086 19 D CA -0.106 53.881 54.000 -0.022 0.000 0.948 19 D CB 1.257 42.039 40.800 -0.029 0.000 1.162 19 D HN -0.102 nan 8.370 nan 0.000 0.446 20 S N 0.868 116.546 115.700 -0.036 0.000 2.499 20 S HA 0.048 4.520 4.470 0.002 0.000 0.275 20 S C 1.005 175.560 174.600 -0.075 0.000 1.257 20 S CA -0.731 57.440 58.200 -0.048 0.000 1.050 20 S CB 0.501 63.668 63.200 -0.056 0.000 0.937 20 S HN 0.372 nan 8.310 nan 0.000 0.490 21 L N 6.061 127.237 121.223 -0.078 0.000 2.056 21 L HA 0.037 4.378 4.340 0.002 0.000 0.207 21 L C 2.576 179.352 176.870 -0.157 0.000 1.078 21 L CA 2.551 57.326 54.840 -0.108 0.000 0.749 21 L CB -1.440 40.506 42.059 -0.190 0.000 0.901 21 L HN 0.875 nan 8.230 nan 0.000 0.433 22 S N -0.661 114.953 115.700 -0.144 0.000 2.365 22 S HA -0.287 4.185 4.470 0.002 0.000 0.225 22 S C 1.942 176.454 174.600 -0.147 0.000 1.039 22 S CA 1.881 60.003 58.200 -0.130 0.000 1.033 22 S CB -0.505 62.636 63.200 -0.098 0.000 0.887 22 S HN 0.656 nan 8.310 nan 0.000 0.447 23 E N -0.148 119.969 120.200 -0.139 0.000 2.110 23 E HA -0.100 4.251 4.350 0.002 0.000 0.193 23 E C 2.066 178.526 176.600 -0.233 0.000 0.988 23 E CA 1.160 57.472 56.400 -0.146 0.000 0.804 23 E CB -0.182 29.452 29.700 -0.110 0.000 0.745 23 E HN 0.370 nan 8.360 nan 0.000 0.458 24 L N 0.598 121.637 121.223 -0.307 0.000 2.056 24 L HA -0.155 4.186 4.340 0.002 0.000 0.207 24 L C 2.159 178.490 176.870 -0.897 0.000 1.078 24 L CA 1.373 55.855 54.840 -0.597 0.000 0.749 24 L CB -0.518 41.246 42.059 -0.491 0.000 0.901 24 L HN 0.153 nan 8.230 nan 0.000 0.433 25 I N -0.462 119.811 120.570 -0.495 0.000 2.163 25 I HA -0.332 3.840 4.170 0.002 0.000 0.243 25 I C 2.059 178.028 176.117 -0.248 0.000 1.085 25 I CA 1.297 62.407 61.300 -0.316 0.000 1.347 25 I CB -0.428 37.475 38.000 -0.161 0.000 1.044 25 I HN 0.266 nan 8.210 nan 0.000 0.408 26 D N 0.586 120.862 120.400 -0.207 0.000 2.123 26 D HA -0.188 4.453 4.640 0.002 0.000 0.196 26 D C 2.027 178.258 176.300 -0.116 0.000 0.992 26 D CA 1.163 55.086 54.000 -0.130 0.000 0.833 26 D CB -0.398 40.339 40.800 -0.105 0.000 0.954 26 D HN 0.212 nan 8.370 nan 0.000 0.455 27 L N 0.116 121.225 121.223 -0.191 0.000 2.046 27 L HA -0.159 4.182 4.340 0.002 0.000 0.208 27 L C 1.977 178.871 176.870 0.039 0.000 1.077 27 L CA 1.559 56.331 54.840 -0.113 0.000 0.747 27 L CB -0.554 41.395 42.059 -0.182 0.000 0.896 27 L HN -0.141 nan 8.230 nan 0.000 0.432 28 F N 0.152 120.029 119.950 -0.122 0.000 2.146 28 F HA -0.106 4.423 4.527 0.003 0.000 0.298 28 F C 2.429 178.078 175.800 -0.252 0.000 1.096 28 F CA 0.887 58.719 58.000 -0.281 0.000 1.275 28 F CB -1.634 36.978 39.000 -0.648 0.000 1.008 28 F HN 0.217 nan 8.300 nan 0.000 0.480 29 N N 0.231 118.935 118.700 0.007 0.000 2.192 29 N HA -0.166 4.575 4.740 0.002 0.000 0.188 29 N C 1.956 177.558 175.510 0.153 0.000 1.013 29 N CA 1.687 54.785 53.050 0.079 0.000 0.863 29 N CB -0.617 37.868 38.487 -0.003 0.000 0.990 29 N HN 0.340 nan 8.380 nan 0.000 0.430 30 S N -1.557 114.209 115.700 0.109 0.000 2.528 30 S HA 0.089 4.561 4.470 0.002 0.000 0.219 30 S C 0.766 175.449 174.600 0.137 0.000 0.985 30 S CA -0.164 58.091 58.200 0.092 0.000 0.914 30 S CB -0.208 63.021 63.200 0.048 0.000 0.776 30 S HN -0.004 nan 8.310 nan 0.000 0.526 31 T N 3.317 117.994 114.554 0.205 0.000 2.870 31 T HA 0.302 4.653 4.350 0.002 0.000 0.300 31 T C -0.155 174.706 174.700 0.269 0.000 0.989 31 T CA 0.008 62.230 62.100 0.202 0.000 1.139 31 T CB 0.992 69.976 68.868 0.193 0.000 0.920 31 T HN 0.220 nan 8.240 nan 0.000 0.537 32 S N 3.287 119.092 115.700 0.175 0.000 2.465 32 S HA 0.419 4.891 4.470 0.002 0.000 0.279 32 S C -0.014 174.671 174.600 0.141 0.000 1.201 32 S CA -0.549 57.747 58.200 0.160 0.000 1.053 32 S CB -0.124 63.132 63.200 0.094 0.000 0.953 32 S HN 0.471 nan 8.310 nan 0.000 0.488 33 I N 3.731 124.398 120.570 0.162 0.000 2.439 33 I HA 0.343 4.514 4.170 0.002 0.000 0.285 33 I C 0.557 176.711 176.117 0.061 0.000 1.021 33 I CA -0.343 61.001 61.300 0.074 0.000 1.091 33 I CB 1.628 39.610 38.000 -0.030 0.000 1.242 33 I HN 0.521 nan 8.210 nan 0.000 0.439 34 N N 3.955 122.711 118.700 0.092 0.000 2.254 34 N HA 0.037 4.778 4.740 0.002 0.000 0.190 34 N C 0.070 175.648 175.510 0.112 0.000 1.107 34 N CA 0.172 53.275 53.050 0.089 0.000 0.869 34 N CB 0.337 38.873 38.487 0.083 0.000 0.983 34 N HN 0.647 nan 8.380 nan 0.000 0.487 35 H N -0.734 118.328 119.070 -0.012 0.000 2.651 35 H HA 0.293 4.850 4.556 0.002 0.000 0.353 35 H C -1.017 174.295 175.328 -0.026 0.000 1.178 35 H CA -0.527 55.509 56.048 -0.020 0.000 1.224 35 H CB 1.164 30.904 29.762 -0.037 0.000 1.702 35 H HN -0.255 nan 8.280 nan 0.000 0.550 36 D N 1.524 121.898 120.400 -0.043 0.000 2.346 36 D HA 0.202 4.844 4.640 0.002 0.000 0.267 36 D C -0.826 175.378 176.300 -0.161 0.000 1.320 36 D CA 0.207 54.156 54.000 -0.085 0.000 0.951 36 D CB -0.311 40.499 40.800 0.016 0.000 1.079 36 D HN 0.393 nan 8.370 nan 0.000 0.509 37 V N 4.003 123.726 119.914 -0.317 0.000 2.733 37 V HA 0.320 4.441 4.120 0.002 0.000 0.306 37 V C -1.159 174.778 176.094 -0.262 0.000 1.084 37 V CA -0.861 61.275 62.300 -0.272 0.000 0.905 37 V CB 2.135 33.721 31.823 -0.395 0.000 1.010 37 V HN 0.411 nan 8.190 nan 0.000 0.424 38 Q N 5.064 124.751 119.800 -0.188 0.000 2.323 38 Q HA 0.421 4.763 4.340 0.002 0.000 0.257 38 Q C -0.733 175.024 176.000 -0.404 0.000 1.022 38 Q CA 0.154 55.803 55.803 -0.256 0.000 0.919 38 Q CB 0.381 29.027 28.738 -0.153 0.000 1.220 38 Q HN 0.905 nan 8.270 nan 0.000 0.427 39 C N 3.759 122.698 119.300 -0.602 0.000 2.350 39 C HA 0.759 5.220 4.460 0.002 0.000 0.348 39 C C -0.430 174.159 174.990 -0.668 0.000 1.260 39 C CA -0.867 57.665 59.018 -0.810 0.000 1.966 39 C CB 0.472 27.118 27.740 -1.823 0.000 2.380 39 C HN 0.639 nan 8.230 nan 0.000 0.535 40 V N 3.635 123.296 119.914 -0.422 0.000 2.577 40 V HA 0.415 4.537 4.120 0.002 0.000 0.303 40 V C -0.455 175.553 176.094 -0.142 0.000 1.042 40 V CA -0.462 61.636 62.300 -0.337 0.000 0.872 40 V CB 1.744 33.298 31.823 -0.447 0.000 0.998 40 V HN 0.648 nan 8.190 nan 0.000 0.423 41 V N 4.260 124.166 119.914 -0.013 0.000 2.294 41 V HA 0.608 4.729 4.120 0.002 0.000 0.272 41 V C 0.636 176.750 176.094 0.033 0.000 1.027 41 V CA -0.415 61.902 62.300 0.029 0.000 0.823 41 V CB 1.376 33.290 31.823 0.152 0.000 1.030 41 V HN 0.992 nan 8.190 nan 0.000 0.457 42 A N 4.750 127.582 122.820 0.020 0.000 2.302 42 A HA 0.720 5.042 4.320 0.002 0.000 0.295 42 A C 0.483 178.127 177.584 0.100 0.000 1.235 42 A CA -0.168 51.906 52.037 0.061 0.000 0.876 42 A CB 0.301 19.326 19.000 0.042 0.000 1.133 42 A HN 0.922 nan 8.150 nan 0.000 0.533 43 S N 1.673 117.417 115.700 0.074 0.000 2.568 43 S HA 0.671 5.142 4.470 0.002 0.000 0.293 43 S C 0.005 174.593 174.600 -0.020 0.000 1.089 43 S CA -0.494 57.714 58.200 0.013 0.000 0.945 43 S CB 1.427 64.572 63.200 -0.091 0.000 1.077 43 S HN 0.799 nan 8.310 nan 0.000 0.485 44 T N 1.097 115.574 114.554 -0.128 0.000 2.898 44 T HA 0.206 4.557 4.350 0.002 0.000 0.301 44 T C 1.009 175.613 174.700 -0.160 0.000 1.049 44 T CA -0.377 61.659 62.100 -0.107 0.000 1.095 44 T CB -0.314 68.471 68.868 -0.137 0.000 0.976 44 T HN 0.578 nan 8.240 nan 0.000 0.539 45 F N 4.307 124.144 119.950 -0.188 0.000 2.063 45 F HA -0.181 4.347 4.527 0.002 0.000 0.297 45 F C 2.292 177.939 175.800 -0.256 0.000 1.099 45 F CA 2.229 60.115 58.000 -0.190 0.000 1.220 45 F CB -0.840 38.061 39.000 -0.164 0.000 0.972 45 F HN 0.397 nan 8.300 nan 0.000 0.487 46 V N -0.256 119.483 119.914 -0.292 0.000 2.546 46 V HA -0.308 3.813 4.120 0.002 0.000 0.254 46 V C 1.869 177.610 176.094 -0.587 0.000 1.076 46 V CA 2.364 64.385 62.300 -0.465 0.000 1.087 46 V CB -0.751 30.786 31.823 -0.476 0.000 0.674 46 V HN 0.484 nan 8.190 nan 0.000 0.470 47 H N -2.453 116.371 119.070 -0.410 0.000 2.652 47 H HA 0.221 4.778 4.556 0.002 0.000 0.274 47 H C 1.744 176.893 175.328 -0.298 0.000 1.021 47 H CA -0.116 55.698 56.048 -0.391 0.000 1.187 47 H CB 0.563 29.971 29.762 -0.590 0.000 1.505 47 H HN 0.276 nan 8.280 nan 0.000 0.530 48 L N 1.273 122.361 121.223 -0.226 0.000 2.042 48 L HA -0.099 4.242 4.340 0.002 0.000 0.210 48 L C 2.438 179.320 176.870 0.021 0.000 1.076 48 L CA 1.761 56.529 54.840 -0.120 0.000 0.749 48 L CB -0.881 41.047 42.059 -0.218 0.000 0.893 48 L HN 0.211 nan 8.230 nan 0.000 0.432 49 A N -1.599 121.178 122.820 -0.071 0.000 1.898 49 A HA -0.208 4.114 4.320 0.002 0.000 0.216 49 A C 2.299 179.932 177.584 0.081 0.000 1.181 49 A CA 1.769 53.882 52.037 0.127 0.000 0.620 49 A CB -0.522 18.466 19.000 -0.020 0.000 0.819 49 A HN 0.409 nan 8.150 nan 0.000 0.442 50 M N 0.019 119.618 119.600 -0.001 0.000 2.132 50 M HA -0.108 4.373 4.480 0.002 0.000 0.263 50 M C 1.982 178.268 176.300 -0.023 0.000 1.065 50 M CA 2.306 57.597 55.300 -0.016 0.000 1.122 50 M CB -1.159 31.421 32.600 -0.034 0.000 1.365 50 M HN 0.455 nan 8.290 nan 0.000 0.411 51 T N 0.407 114.945 114.554 -0.027 0.000 2.746 51 T HA -0.172 4.180 4.350 0.002 0.000 0.267 51 T C 1.710 176.409 174.700 -0.001 0.000 1.039 51 T CA 1.844 63.929 62.100 -0.025 0.000 1.142 51 T CB -0.226 68.628 68.868 -0.023 0.000 0.866 51 T HN 0.310 nan 8.240 nan 0.000 0.444 52 K N 1.277 121.691 120.400 0.024 0.000 2.026 52 K HA -0.113 4.208 4.320 0.002 0.000 0.208 52 K C 2.337 178.912 176.600 -0.042 0.000 1.048 52 K CA 1.168 57.450 56.287 -0.009 0.000 0.929 52 K CB -0.284 32.195 32.500 -0.034 0.000 0.713 52 K HN -0.022 nan 8.250 nan 0.000 0.439 53 E N 0.661 120.845 120.200 -0.027 0.000 2.086 53 E HA -0.218 4.133 4.350 0.002 0.000 0.205 53 E C 1.848 178.426 176.600 -0.036 0.000 1.027 53 E CA 1.563 57.943 56.400 -0.033 0.000 0.830 53 E CB 0.044 29.736 29.700 -0.015 0.000 0.751 53 E HN 0.242 nan 8.360 nan 0.000 0.456 54 R N -0.910 119.569 120.500 -0.034 0.000 2.225 54 R HA 0.117 4.458 4.340 0.002 0.000 0.194 54 R C 0.467 176.742 176.300 -0.042 0.000 0.957 54 R CA -0.292 55.783 56.100 -0.041 0.000 1.042 54 R CB -0.297 29.971 30.300 -0.052 0.000 1.004 54 R HN 0.097 nan 8.270 nan 0.000 0.509 55 L N 1.588 122.792 121.223 -0.031 0.000 2.433 55 L HA 0.059 4.401 4.340 0.002 0.000 0.275 55 L C 1.152 178.021 176.870 -0.003 0.000 1.128 55 L CA 0.569 55.394 54.840 -0.026 0.000 0.875 55 L CB 1.279 43.339 42.059 0.001 0.000 1.171 55 L HN -0.090 nan 8.230 nan 0.000 0.463 56 S N 2.966 118.667 115.700 0.002 0.000 2.564 56 S HA 0.059 4.530 4.470 0.002 0.000 0.231 56 S C 0.741 175.377 174.600 0.059 0.000 1.067 56 S CA -0.128 58.081 58.200 0.015 0.000 0.908 56 S CB -0.182 63.011 63.200 -0.012 0.000 0.809 56 S HN 0.772 nan 8.310 nan 0.000 0.491 57 H N 3.197 122.260 119.070 -0.010 0.000 3.212 57 H HA -0.028 4.529 4.556 0.002 0.000 0.292 57 H C -1.813 173.593 175.328 0.130 0.000 0.922 57 H CA -0.116 55.970 56.048 0.064 0.000 1.389 57 H CB 0.831 30.628 29.762 0.058 0.000 1.321 57 H HN 0.202 nan 8.280 nan 0.000 0.563 58 P HA -0.158 nan 4.420 nan 0.000 0.217 58 P C 0.851 178.299 177.300 0.246 0.000 1.151 58 P CA 1.892 65.059 63.100 0.110 0.000 0.849 58 P CB 0.227 31.912 31.700 -0.026 0.000 0.787 59 K N -2.264 118.449 120.400 0.523 0.000 2.458 59 K HA 0.131 4.453 4.320 0.002 0.000 0.194 59 K C 0.061 176.605 176.600 -0.095 0.000 1.024 59 K CA 0.018 56.403 56.287 0.163 0.000 1.108 59 K CB -0.031 32.508 32.500 0.065 0.000 0.846 59 K HN 0.201 nan 8.250 nan 0.000 0.518 60 F N 0.770 120.724 119.950 0.007 0.000 2.480 60 F HA 0.268 4.797 4.527 0.003 0.000 0.329 60 F C 0.155 175.896 175.800 -0.098 0.000 1.091 60 F CA -1.203 56.744 58.000 -0.089 0.000 0.972 60 F CB 1.613 40.586 39.000 -0.045 0.000 1.150 60 F HN -0.298 nan 8.300 nan 0.000 0.467 61 V N 1.488 121.368 119.914 -0.058 0.000 3.001 61 V HA 0.617 4.738 4.120 0.002 0.000 0.314 61 V C -0.632 175.433 176.094 -0.049 0.000 1.099 61 V CA -1.058 61.186 62.300 -0.095 0.000 0.989 61 V CB 1.949 33.590 31.823 -0.305 0.000 1.040 61 V HN 0.476 nan 8.190 nan 0.000 0.434 62 I N 2.274 122.864 120.570 0.033 0.000 2.472 62 I HA 0.738 4.909 4.170 0.002 0.000 0.290 62 I C 0.570 176.772 176.117 0.141 0.000 1.016 62 I CA -0.051 61.297 61.300 0.080 0.000 1.348 62 I CB 1.158 39.219 38.000 0.102 0.000 1.417 62 I HN 1.055 nan 8.210 nan 0.000 0.521 63 A N 4.559 127.471 122.820 0.153 0.000 2.365 63 A HA 0.833 5.154 4.320 0.002 0.000 0.318 63 A C -0.042 177.659 177.584 0.195 0.000 1.091 63 A CA -0.564 51.626 52.037 0.255 0.000 0.763 63 A CB 1.412 20.562 19.000 0.251 0.000 1.248 63 A HN 0.836 nan 8.150 nan 0.000 0.442 64 A N 1.246 124.202 122.820 0.226 0.000 2.280 64 A HA 0.613 4.935 4.320 0.002 0.000 0.268 64 A C 0.064 177.700 177.584 0.086 0.000 1.111 64 A CA -0.126 51.997 52.037 0.144 0.000 0.814 64 A CB 0.241 19.326 19.000 0.143 0.000 1.093 64 A HN 0.825 nan 8.150 nan 0.000 0.498 65 Q N 0.260 120.088 119.800 0.046 0.000 2.321 65 Q HA 0.375 4.717 4.340 0.002 0.000 0.270 65 Q C -0.513 175.464 176.000 -0.038 0.000 1.032 65 Q CA -0.823 54.986 55.803 0.010 0.000 0.784 65 Q CB 1.521 30.274 28.738 0.026 0.000 1.264 65 Q HN 0.791 nan 8.270 nan 0.000 0.448 66 N N -0.799 117.860 118.700 -0.069 0.000 2.955 66 N HA -0.191 4.550 4.740 0.002 0.000 0.230 66 N C -0.393 175.037 175.510 -0.134 0.000 0.891 66 N CA 1.178 54.165 53.050 -0.105 0.000 1.002 66 N CB -1.156 37.254 38.487 -0.129 0.000 1.063 66 N HN 0.705 nan 8.380 nan 0.000 0.601 67 A N 0.709 123.445 122.820 -0.141 0.000 2.566 67 A HA 0.467 4.788 4.320 0.002 0.000 0.245 67 A C 1.403 178.880 177.584 -0.178 0.000 1.056 67 A CA 1.207 53.147 52.037 -0.162 0.000 0.757 67 A CB 0.060 18.963 19.000 -0.162 0.000 0.979 67 A HN 0.478 nan 8.150 nan 0.000 0.508 68 G N 1.635 110.346 108.800 -0.150 0.000 3.651 68 G HA2 0.109 4.071 3.960 0.002 0.000 0.267 68 G HA3 0.109 4.071 3.960 0.002 0.000 0.267 68 G C 0.205 175.040 174.900 -0.109 0.000 1.009 68 G CA -0.166 44.855 45.100 -0.130 0.000 0.866 68 G HN 0.721 nan 8.290 nan 0.000 0.488 69 N N 1.092 119.727 118.700 -0.108 0.000 2.408 69 N HA 0.415 5.156 4.740 0.002 0.000 0.280 69 N C 1.355 176.826 175.510 -0.065 0.000 1.002 69 N CA 0.177 53.177 53.050 -0.083 0.000 0.907 69 N CB 1.960 40.393 38.487 -0.090 0.000 1.161 69 N HN -0.065 nan 8.380 nan 0.000 0.488 70 A N 3.751 126.544 122.820 -0.045 0.000 1.940 70 A HA -0.183 4.138 4.320 0.002 0.000 0.219 70 A C 1.474 179.060 177.584 0.004 0.000 1.176 70 A CA 1.510 53.536 52.037 -0.019 0.000 0.631 70 A CB -0.219 18.774 19.000 -0.011 0.000 0.814 70 A HN 0.774 nan 8.150 nan 0.000 0.446 71 D N 0.374 120.770 120.400 -0.007 0.000 2.097 71 D HA 0.038 4.680 4.640 0.002 0.000 0.195 71 D C 1.470 177.778 176.300 0.013 0.000 0.989 71 D CA 1.236 55.237 54.000 0.003 0.000 0.827 71 D CB -0.658 40.134 40.800 -0.013 0.000 0.966 71 D HN 0.487 nan 8.370 nan 0.000 0.456 81 A N -0.122 122.808 122.820 0.185 0.000 1.902 81 A HA -0.197 4.125 4.320 0.002 0.000 0.217 81 A C 2.316 179.987 177.584 0.144 0.000 1.181 81 A CA 2.515 54.642 52.037 0.150 0.000 0.623 81 A CB -0.516 18.535 19.000 0.085 0.000 0.818 81 A HN 0.392 nan 8.150 nan 0.000 0.443 82 S N -0.577 115.203 115.700 0.134 0.000 2.368 82 S HA -0.068 4.403 4.470 0.002 0.000 0.224 82 S C 1.951 176.672 174.600 0.202 0.000 1.029 82 S CA 1.270 59.550 58.200 0.134 0.000 0.988 82 S CB -0.496 62.758 63.200 0.091 0.000 0.838 82 S HN 0.472 nan 8.310 nan 0.000 0.462 83 L N 0.792 122.173 121.223 0.262 0.000 2.046 83 L HA -0.089 4.252 4.340 0.002 0.000 0.208 83 L C 2.745 179.807 176.870 0.320 0.000 1.077 83 L CA 1.558 56.614 54.840 0.359 0.000 0.747 83 L CB -0.449 41.899 42.059 0.481 0.000 0.896 83 L HN 0.253 nan 8.230 nan 0.000 0.432 84 K N 0.226 120.764 120.400 0.229 0.000 2.026 84 K HA -0.188 4.133 4.320 0.002 0.000 0.208 84 K C 1.758 178.373 176.600 0.025 0.000 1.048 84 K CA 1.501 57.760 56.287 -0.047 0.000 0.929 84 K CB -0.331 32.092 32.500 -0.128 0.000 0.713 84 K HN 0.147 nan 8.250 nan 0.000 0.439 85 D N -0.530 119.925 120.400 0.091 0.000 2.133 85 D HA -0.191 4.451 4.640 0.002 0.000 0.195 85 D C 1.476 177.861 176.300 0.142 0.000 0.997 85 D CA 0.981 55.040 54.000 0.099 0.000 0.840 85 D CB -0.216 40.654 40.800 0.118 0.000 0.947 85 D HN 0.197 nan 8.370 nan 0.000 0.452 86 F N 0.130 120.096 119.950 0.028 0.000 2.699 86 F HA 0.136 4.665 4.527 0.002 0.000 0.298 86 F C 1.576 177.383 175.800 0.012 0.000 1.154 86 F CA 1.131 59.144 58.000 0.022 0.000 1.457 86 F CB 0.104 39.126 39.000 0.036 0.000 1.106 86 F HN 0.089 nan 8.300 nan 0.000 0.585 87 G N 0.578 109.379 108.800 0.002 0.000 2.132 87 G HA2 -0.207 3.754 3.960 0.002 0.000 0.234 87 G HA3 -0.207 3.754 3.960 0.002 0.000 0.234 87 G C -0.257 174.643 174.900 -0.000 0.000 0.989 87 G CA 0.141 45.202 45.100 -0.066 0.000 0.676 87 G HN 0.278 nan 8.290 nan 0.000 0.522 88 V N 0.714 120.687 119.914 0.099 0.000 2.383 88 V HA 0.535 4.656 4.120 0.002 0.000 0.275 88 V C 0.815 176.900 176.094 -0.015 0.000 1.036 88 V CA 0.234 62.636 62.300 0.171 0.000 0.889 88 V CB 1.427 33.453 31.823 0.339 0.000 0.985 88 V HN 0.603 nan 8.190 nan 0.000 0.459 89 N N 2.069 120.784 118.700 0.024 0.000 2.160 89 N HA 0.135 4.877 4.740 0.002 0.000 0.226 89 N C -0.623 174.921 175.510 0.056 0.000 1.256 89 N CA -0.416 52.463 53.050 -0.285 0.000 0.890 89 N CB 0.519 38.867 38.487 -0.232 0.000 1.116 89 N HN 0.544 nan 8.380 nan 0.000 0.517 90 W N 0.854 122.284 121.300 0.216 0.000 2.689 90 W HA 0.658 5.320 4.660 0.004 0.000 0.340 90 W C -0.690 176.034 176.519 0.342 0.000 1.060 90 W CA -0.777 56.733 57.345 0.274 0.000 1.218 90 W CB 1.284 30.828 29.460 0.140 0.000 1.410 90 W HN -0.133 nan 8.180 nan 0.000 0.528 91 I N 2.043 122.862 120.570 0.414 0.000 2.752 91 I HA 0.508 4.680 4.170 0.002 0.000 0.295 91 I C -1.403 174.798 176.117 0.141 0.000 1.219 91 I CA -0.946 60.461 61.300 0.178 0.000 1.030 91 I CB 1.560 39.484 38.000 -0.126 0.000 1.259 91 I HN 0.061 nan 8.210 nan 0.000 0.423 92 V N 7.520 127.494 119.914 0.101 0.000 2.472 92 V HA 0.566 4.688 4.120 0.002 0.000 0.290 92 V C -0.223 175.884 176.094 0.022 0.000 1.037 92 V CA -0.389 61.957 62.300 0.077 0.000 0.908 92 V CB 1.384 33.246 31.823 0.065 0.000 0.985 92 V HN 0.498 nan 8.190 nan 0.000 0.454 93 L N 2.786 124.023 121.223 0.023 0.000 2.424 93 L HA 0.789 5.130 4.340 0.002 0.000 0.258 93 L C 0.846 177.730 176.870 0.023 0.000 0.995 93 L CA -0.298 54.539 54.840 -0.005 0.000 0.821 93 L CB 2.161 44.189 42.059 -0.052 0.000 1.383 93 L HN 0.814 nan 8.230 nan 0.000 0.410 94 G N 0.114 108.924 108.800 0.017 0.000 2.143 94 G HA2 -0.290 3.672 3.960 0.002 0.000 0.249 94 G HA3 -0.290 3.672 3.960 0.002 0.000 0.249 94 G C 0.020 174.942 174.900 0.036 0.000 0.981 94 G CA 0.375 45.485 45.100 0.016 0.000 0.665 94 G HN 0.817 nan 8.290 nan 0.000 0.528 95 H N 1.189 120.241 119.070 -0.029 0.000 2.871 95 H HA 0.415 4.972 4.556 0.002 0.000 0.355 95 H C 2.181 177.483 175.328 -0.043 0.000 1.092 95 H CA 1.264 57.294 56.048 -0.030 0.000 1.420 95 H CB 0.871 30.618 29.762 -0.024 0.000 1.400 95 H HN 0.306 nan 8.280 nan 0.000 0.604 96 S N 2.811 118.244 115.700 -0.446 0.000 2.381 96 S HA -0.316 4.156 4.470 0.002 0.000 0.230 96 S C 1.805 176.209 174.600 -0.327 0.000 1.052 96 S CA 1.446 59.525 58.200 -0.202 0.000 1.068 96 S CB -0.356 62.787 63.200 -0.095 0.000 0.918 96 S HN 0.887 nan 8.310 nan 0.000 0.448 97 E N 1.983 121.870 120.200 -0.522 0.000 2.268 97 E HA -0.135 4.216 4.350 0.002 0.000 0.195 97 E C 1.889 178.256 176.600 -0.388 0.000 0.995 97 E CA 0.542 56.274 56.400 -1.113 0.000 0.836 97 E CB -0.381 28.876 29.700 -0.739 0.000 0.763 97 E HN 0.385 nan 8.360 nan 0.000 0.491 98 R N 1.113 121.595 120.500 -0.031 0.000 2.081 98 R HA 0.011 4.353 4.340 0.002 0.000 0.235 98 R C 2.516 178.851 176.300 0.058 0.000 1.131 98 R CA 1.397 57.582 56.100 0.142 0.000 0.960 98 R CB -0.618 29.706 30.300 0.040 0.000 0.856 98 R HN 0.314 nan 8.270 nan 0.000 0.436 99 R N -0.113 120.376 120.500 -0.019 0.000 2.057 99 R HA -0.064 4.278 4.340 0.002 0.000 0.229 99 R C 2.359 178.713 176.300 0.091 0.000 1.136 99 R CA 1.600 57.719 56.100 0.033 0.000 0.952 99 R CB -0.338 29.993 30.300 0.052 0.000 0.848 99 R HN 0.485 nan 8.270 nan 0.000 0.430 100 W N -0.581 120.752 121.300 0.055 0.000 2.640 100 W HA 0.024 4.685 4.660 0.002 0.000 0.268 100 W C 1.249 177.792 176.519 0.039 0.000 1.263 100 W CA 0.013 57.380 57.345 0.037 0.000 1.344 100 W CB -0.487 28.992 29.460 0.031 0.000 1.093 100 W HN -0.002 nan 8.180 nan 0.000 0.603 101 Y N 0.767 120.861 120.300 -0.343 0.000 2.265 101 Y HA 0.032 4.583 4.550 0.002 0.000 0.290 101 Y C 2.234 177.908 175.900 -0.377 0.000 1.137 101 Y CA 1.321 59.156 58.100 -0.442 0.000 1.147 101 Y CB -1.117 36.688 38.460 -1.093 0.000 1.104 101 Y HN -0.227 nan 8.280 nan 0.000 0.514 102 Y N 0.371 120.574 120.300 -0.161 0.000 2.583 102 Y HA 0.209 4.761 4.550 0.003 0.000 0.293 102 Y C 1.975 177.794 175.900 -0.134 0.000 1.157 102 Y CA 0.715 58.716 58.100 -0.165 0.000 1.315 102 Y CB -0.345 38.076 38.460 -0.065 0.000 1.021 102 Y HN 0.367 nan 8.280 nan 0.000 0.536 103 G N 0.364 109.167 108.800 0.005 0.000 2.143 103 G HA2 -0.301 3.660 3.960 0.002 0.000 0.249 103 G HA3 -0.301 3.660 3.960 0.002 0.000 0.249 103 G C -0.108 174.803 174.900 0.019 0.000 0.981 103 G CA -0.060 45.042 45.100 0.002 0.000 0.665 103 G HN 0.446 nan 8.290 nan 0.000 0.528 104 E N 2.399 122.621 120.200 0.035 0.000 2.271 104 E HA 0.293 4.644 4.350 0.002 0.000 0.255 104 E C 1.450 178.057 176.600 0.012 0.000 1.177 104 E CA 0.537 56.946 56.400 0.015 0.000 0.946 104 E CB 0.171 29.876 29.700 0.008 0.000 1.009 104 E HN 0.590 nan 8.360 nan 0.000 0.451 105 T N 0.826 115.384 114.554 0.006 0.000 2.734 105 T HA -0.035 4.316 4.350 0.002 0.000 0.314 105 T C 1.030 175.730 174.700 0.001 0.000 1.057 105 T CA -0.265 61.839 62.100 0.007 0.000 1.047 105 T CB 0.546 69.416 68.868 0.003 0.000 0.991 105 T HN 0.320 nan 8.240 nan 0.000 0.540 106 N N 0.686 119.387 118.700 0.002 0.000 2.137 106 N HA -0.112 4.629 4.740 0.002 0.000 0.190 106 N C 1.796 177.301 175.510 -0.009 0.000 1.017 106 N CA 1.650 54.697 53.050 -0.005 0.000 0.859 106 N CB -0.297 38.187 38.487 -0.005 0.000 1.002 106 N HN 0.693 nan 8.380 nan 0.000 0.428 107 E N 0.492 120.688 120.200 -0.006 0.000 2.046 107 E HA 0.021 4.373 4.350 0.002 0.000 0.190 107 E C 1.947 178.537 176.600 -0.017 0.000 0.982 107 E CA 0.527 56.922 56.400 -0.007 0.000 0.800 107 E CB -0.218 29.481 29.700 -0.002 0.000 0.756 107 E HN 0.326 nan 8.360 nan 0.000 0.449 108 I N 0.256 120.816 120.570 -0.018 0.000 2.194 108 I HA -0.300 3.872 4.170 0.002 0.000 0.246 108 I C 2.059 178.154 176.117 -0.036 0.000 1.093 108 I CA 0.930 62.214 61.300 -0.027 0.000 1.355 108 I CB -0.288 37.698 38.000 -0.023 0.000 1.046 108 I HN 0.018 nan 8.210 nan 0.000 0.413 109 V N 0.931 120.826 119.914 -0.031 0.000 2.295 109 V HA -0.298 3.824 4.120 0.002 0.000 0.246 109 V C 2.743 178.806 176.094 -0.051 0.000 1.049 109 V CA 1.950 64.227 62.300 -0.039 0.000 1.024 109 V CB -1.072 30.734 31.823 -0.028 0.000 0.648 109 V HN 0.508 nan 8.190 nan 0.000 0.447 110 A N 0.093 122.887 122.820 -0.043 0.000 1.903 110 A HA -0.323 3.998 4.320 0.002 0.000 0.219 110 A C 1.999 179.548 177.584 -0.058 0.000 1.191 110 A CA 2.393 54.400 52.037 -0.050 0.000 0.638 110 A CB -0.771 18.213 19.000 -0.027 0.000 0.823 110 A HN 0.559 nan 8.150 nan 0.000 0.451 111 D N -0.529 119.842 120.400 -0.048 0.000 2.117 111 D HA -0.102 4.540 4.640 0.002 0.000 0.197 111 D C 1.962 178.221 176.300 -0.067 0.000 0.987 111 D CA 1.289 55.259 54.000 -0.050 0.000 0.829 111 D CB -0.264 40.512 40.800 -0.040 0.000 0.961 111 D HN 0.500 nan 8.370 nan 0.000 0.460 112 K N 0.357 120.711 120.400 -0.076 0.000 2.097 112 K HA -0.059 4.262 4.320 0.002 0.000 0.206 112 K C 2.156 178.686 176.600 -0.117 0.000 1.049 112 K CA 0.485 56.712 56.287 -0.100 0.000 0.933 112 K CB -0.006 32.434 32.500 -0.099 0.000 0.717 112 K HN 0.015 nan 8.250 nan 0.000 0.442 113 V N 1.334 121.183 119.914 -0.109 0.000 2.307 113 V HA -0.240 3.881 4.120 0.002 0.000 0.245 113 V C 2.370 178.386 176.094 -0.129 0.000 1.045 113 V CA 1.997 64.220 62.300 -0.129 0.000 1.024 113 V CB -0.616 31.123 31.823 -0.141 0.000 0.651 113 V HN 0.335 nan 8.190 nan 0.000 0.449 114 A N 0.085 122.839 122.820 -0.110 0.000 1.883 114 A HA -0.157 4.164 4.320 0.002 0.000 0.217 114 A C 2.426 179.969 177.584 -0.069 0.000 1.186 114 A CA 2.245 54.227 52.037 -0.091 0.000 0.624 114 A CB -0.852 18.108 19.000 -0.067 0.000 0.822 114 A HN 0.575 nan 8.150 nan 0.000 0.444 115 A N -0.325 122.453 122.820 -0.070 0.000 1.902 115 A HA 0.171 4.492 4.320 0.002 0.000 0.217 115 A C 2.491 180.044 177.584 -0.051 0.000 1.181 115 A CA 2.126 54.129 52.037 -0.057 0.000 0.623 115 A CB -0.940 18.017 19.000 -0.072 0.000 0.818 115 A HN 1.039 nan 8.150 nan 0.000 0.443 116 A N -0.616 122.141 122.820 -0.105 0.000 1.897 116 A HA 0.066 4.388 4.320 0.002 0.000 0.215 116 A C 2.215 179.845 177.584 0.077 0.000 1.181 116 A CA 1.585 53.545 52.037 -0.129 0.000 0.620 116 A CB -0.919 17.901 19.000 -0.301 0.000 0.821 116 A HN 0.362 nan 8.150 nan 0.000 0.443 117 V N 0.150 120.058 119.914 -0.010 0.000 2.287 117 V HA -0.300 3.821 4.120 0.002 0.000 0.248 117 V C 3.073 179.176 176.094 0.015 0.000 1.053 117 V CA 2.056 64.347 62.300 -0.015 0.000 1.027 117 V CB -1.336 30.432 31.823 -0.091 0.000 0.646 117 V HN 0.610 nan 8.190 nan 0.000 0.447 118 A N -0.392 122.433 122.820 0.009 0.000 1.940 118 A HA -0.221 4.101 4.320 0.002 0.000 0.219 118 A C 2.319 179.934 177.584 0.052 0.000 1.176 118 A CA 2.276 54.323 52.037 0.018 0.000 0.631 118 A CB -0.624 18.380 19.000 0.006 0.000 0.814 118 A HN 0.535 nan 8.150 nan 0.000 0.446 119 S N -1.580 114.193 115.700 0.122 0.000 2.607 119 S HA 0.341 4.813 4.470 0.002 0.000 0.224 119 S C 1.307 175.981 174.600 0.124 0.000 0.969 119 S CA 0.845 59.160 58.200 0.192 0.000 0.927 119 S CB -0.085 63.340 63.200 0.374 0.000 0.772 119 S HN 1.687 nan 8.310 nan 0.000 0.533 120 G N 0.878 109.719 108.800 0.068 0.000 2.130 120 G HA2 -0.234 3.727 3.960 0.002 0.000 0.216 120 G HA3 -0.234 3.727 3.960 0.002 0.000 0.216 120 G C -0.078 174.715 174.900 -0.177 0.000 0.999 120 G CA -0.564 44.492 45.100 -0.073 0.000 0.686 120 G HN 0.432 nan 8.290 nan 0.000 0.515 121 F N 0.512 120.396 119.950 -0.109 0.000 2.371 121 F HA 0.671 5.199 4.527 0.002 0.000 0.329 121 F C 1.219 176.843 175.800 -0.293 0.000 1.107 121 F CA -0.769 57.134 58.000 -0.162 0.000 1.137 121 F CB 0.869 39.804 39.000 -0.109 0.000 1.214 121 F HN -0.078 nan 8.300 nan 0.000 0.536 122 M N 3.151 122.532 119.600 -0.365 0.000 2.162 122 M HA 0.275 4.756 4.480 0.002 0.000 0.356 122 M C -0.803 175.239 176.300 -0.431 0.000 1.303 122 M CA -0.357 54.510 55.300 -0.721 0.000 1.116 122 M CB 0.922 32.361 32.600 -1.934 0.000 1.632 122 M HN 0.159 nan 8.290 nan 0.000 0.469 123 V N 5.671 125.424 119.914 -0.268 0.000 2.417 123 V HA 0.455 4.577 4.120 0.002 0.000 0.291 123 V C 0.077 176.161 176.094 -0.017 0.000 1.024 123 V CA -0.632 61.611 62.300 -0.095 0.000 0.861 123 V CB 1.802 33.562 31.823 -0.105 0.000 0.985 123 V HN 0.671 nan 8.190 nan 0.000 0.436 124 I N 4.585 125.217 120.570 0.103 0.000 2.287 124 I HA 0.533 4.705 4.170 0.002 0.000 0.290 124 I C 0.606 176.769 176.117 0.077 0.000 1.069 124 I CA -0.102 61.283 61.300 0.141 0.000 1.237 124 I CB 1.095 39.235 38.000 0.233 0.000 1.418 124 I HN 0.682 nan 8.210 nan 0.000 0.481 125 A N 6.358 129.203 122.820 0.043 0.000 2.260 125 A HA 0.539 4.860 4.320 0.002 0.000 0.308 125 A C -0.279 177.328 177.584 0.039 0.000 1.254 125 A CA -0.388 51.658 52.037 0.014 0.000 0.874 125 A CB 0.326 19.307 19.000 -0.033 0.000 1.153 125 A HN 0.763 nan 8.150 nan 0.000 0.527 126 C N 3.174 122.498 119.300 0.039 0.000 2.401 126 C HA 0.764 5.225 4.460 0.002 0.000 0.365 126 C C 0.479 175.469 174.990 -0.000 0.000 1.250 126 C CA -0.383 58.651 59.018 0.026 0.000 2.131 126 C CB -0.539 27.222 27.740 0.036 0.000 2.445 126 C HN 0.783 nan 8.230 nan 0.000 0.550 127 I N 0.028 120.594 120.570 -0.007 0.000 3.191 127 I HA 1.011 5.183 4.170 0.002 0.000 0.313 127 I C -0.273 175.831 176.117 -0.021 0.000 1.193 127 I CA -0.525 60.781 61.300 0.010 0.000 0.968 127 I CB 2.238 40.266 38.000 0.046 0.000 1.262 127 I HN 0.867 nan 8.210 nan 0.000 0.456 128 G N 2.123 110.934 108.800 0.018 0.000 2.343 128 G HA2 0.319 4.280 3.960 0.002 0.000 0.298 128 G HA3 0.319 4.280 3.960 0.002 0.000 0.298 128 G C -1.784 173.137 174.900 0.036 0.000 1.644 128 G CA -0.615 44.464 45.100 -0.035 0.000 0.958 128 G HN 1.028 nan 8.290 nan 0.000 0.702 129 E N 0.129 120.402 120.200 0.122 0.000 2.250 129 E HA 0.693 5.044 4.350 0.002 0.000 0.265 129 E C 0.534 177.245 176.600 0.185 0.000 1.033 129 E CA -0.094 56.409 56.400 0.171 0.000 0.888 129 E CB 1.212 31.061 29.700 0.250 0.000 1.151 129 E HN 0.923 nan 8.360 nan 0.000 0.412 130 T N -0.737 113.935 114.554 0.196 0.000 2.849 130 T HA 0.160 4.511 4.350 0.002 0.000 0.284 130 T C 1.337 176.256 174.700 0.364 0.000 1.004 130 T CA -0.471 61.760 62.100 0.218 0.000 1.021 130 T CB 0.783 69.712 68.868 0.101 0.000 1.013 130 T HN 0.461 nan 8.240 nan 0.000 0.527 131 L N 0.712 122.151 121.223 0.360 0.000 2.043 131 L HA -0.112 4.229 4.340 0.002 0.000 0.212 131 L C 2.813 179.688 176.870 0.008 0.000 1.075 131 L CA 2.119 57.023 54.840 0.107 0.000 0.752 131 L CB -1.094 40.993 42.059 0.045 0.000 0.891 131 L HN 0.920 nan 8.230 nan 0.000 0.432 132 Q N -0.127 119.693 119.800 0.033 0.000 2.030 132 Q HA -0.260 4.082 4.340 0.002 0.000 0.204 132 Q C 2.160 178.177 176.000 0.028 0.000 0.986 132 Q CA 2.462 58.272 55.803 0.012 0.000 0.843 132 Q CB -0.191 28.554 28.738 0.012 0.000 0.904 132 Q HN 0.663 nan 8.270 nan 0.000 0.420 133 E N -0.756 119.483 120.200 0.066 0.000 2.110 133 E HA -0.241 4.110 4.350 0.002 0.000 0.193 133 E C 1.995 178.646 176.600 0.085 0.000 0.988 133 E CA 1.173 57.620 56.400 0.079 0.000 0.804 133 E CB -0.122 29.641 29.700 0.104 0.000 0.745 133 E HN 0.128 nan 8.360 nan 0.000 0.458 134 R N 1.597 122.163 120.500 0.109 0.000 2.075 134 R HA -0.127 4.214 4.340 0.002 0.000 0.232 134 R C 1.604 177.886 176.300 -0.030 0.000 1.126 134 R CA 1.711 57.854 56.100 0.072 0.000 0.963 134 R CB -0.133 30.188 30.300 0.034 0.000 0.858 134 R HN 0.127 nan 8.270 nan 0.000 0.435 135 E N -0.267 119.892 120.200 -0.069 0.000 2.358 135 E HA -0.037 4.314 4.350 0.002 0.000 0.195 135 E C 0.805 177.383 176.600 -0.038 0.000 1.010 135 E CA 1.088 57.440 56.400 -0.080 0.000 0.856 135 E CB 0.221 29.861 29.700 -0.099 0.000 0.795 135 E HN 0.502 nan 8.360 nan 0.000 0.504 136 S N -0.785 114.908 115.700 -0.013 0.000 2.597 136 S HA 0.254 4.725 4.470 0.002 0.000 0.224 136 S C 1.357 175.962 174.600 0.008 0.000 0.955 136 S CA 0.070 58.269 58.200 -0.002 0.000 0.933 136 S CB 0.595 63.797 63.200 0.004 0.000 0.788 136 S HN 0.290 nan 8.310 nan 0.000 0.488 137 G N 2.298 111.104 108.800 0.011 0.000 2.198 137 G HA2 -0.283 3.679 3.960 0.002 0.000 0.260 137 G HA3 -0.283 3.679 3.960 0.002 0.000 0.260 137 G C 0.613 175.534 174.900 0.034 0.000 1.025 137 G CA 0.229 45.341 45.100 0.020 0.000 0.769 137 G HN 0.559 nan 8.290 nan 0.000 0.507 138 R N -0.365 120.163 120.500 0.046 0.000 2.427 138 R HA 0.154 4.495 4.340 0.002 0.000 0.262 138 R C 2.093 178.436 176.300 0.072 0.000 0.943 138 R CA 0.591 56.722 56.100 0.051 0.000 1.081 138 R CB -0.055 30.273 30.300 0.046 0.000 1.166 138 R HN 0.366 nan 8.270 nan 0.000 0.534 139 T N 1.636 116.248 114.554 0.097 0.000 2.607 139 T HA -0.251 4.100 4.350 0.002 0.000 0.267 139 T C 2.080 176.830 174.700 0.083 0.000 1.049 139 T CA 1.995 64.175 62.100 0.133 0.000 1.162 139 T CB -0.161 68.811 68.868 0.173 0.000 0.863 139 T HN 0.385 nan 8.240 nan 0.000 0.424 140 A N 0.842 123.692 122.820 0.050 0.000 1.865 140 A HA -0.064 4.258 4.320 0.002 0.000 0.217 140 A C 2.629 180.213 177.584 0.001 0.000 1.191 140 A CA 1.850 53.898 52.037 0.018 0.000 0.623 140 A CB -1.269 17.745 19.000 0.023 0.000 0.826 140 A HN 0.368 nan 8.150 nan 0.000 0.444 141 V N -0.472 119.451 119.914 0.015 0.000 2.407 141 V HA -0.172 3.950 4.120 0.002 0.000 0.248 141 V C 2.311 178.400 176.094 -0.007 0.000 1.055 141 V CA 2.480 64.783 62.300 0.005 0.000 1.049 141 V CB -0.402 31.433 31.823 0.020 0.000 0.662 141 V HN 0.290 nan 8.190 nan 0.000 0.455 142 V N -0.331 119.593 119.914 0.016 0.000 2.307 142 V HA -0.164 3.958 4.120 0.002 0.000 0.245 142 V C 2.535 178.628 176.094 -0.001 0.000 1.045 142 V CA 2.144 64.457 62.300 0.022 0.000 1.024 142 V CB -0.082 31.777 31.823 0.060 0.000 0.651 142 V HN 0.462 nan 8.190 nan 0.000 0.449 143 V N -0.261 119.657 119.914 0.007 0.000 2.358 143 V HA -0.188 3.933 4.120 0.002 0.000 0.246 143 V C 2.183 178.194 176.094 -0.138 0.000 1.047 143 V CA 1.714 64.009 62.300 -0.008 0.000 1.035 143 V CB -0.386 31.467 31.823 0.049 0.000 0.658 143 V HN 0.441 nan 8.190 nan 0.000 0.452 144 L N -0.679 120.420 121.223 -0.207 0.000 2.217 144 L HA -0.092 4.250 4.340 0.002 0.000 0.211 144 L C 2.505 179.113 176.870 -0.438 0.000 1.107 144 L CA 1.310 55.871 54.840 -0.464 0.000 0.783 144 L CB -0.840 40.977 42.059 -0.403 0.000 0.919 144 L HN 0.341 nan 8.230 nan 0.000 0.442 145 T N -0.696 113.735 114.554 -0.205 0.000 2.812 145 T HA -0.167 4.185 4.350 0.002 0.000 0.264 145 T C 1.914 176.542 174.700 -0.119 0.000 1.042 145 T CA 1.171 63.198 62.100 -0.123 0.000 1.140 145 T CB -0.052 68.788 68.868 -0.047 0.000 0.870 145 T HN 0.373 nan 8.240 nan 0.000 0.445 146 Q N 0.303 120.039 119.800 -0.106 0.000 2.020 146 Q HA 0.011 4.352 4.340 0.002 0.000 0.202 146 Q C 2.347 178.284 176.000 -0.104 0.000 0.982 146 Q CA 1.275 57.033 55.803 -0.074 0.000 0.838 146 Q CB -0.301 28.415 28.738 -0.037 0.000 0.899 146 Q HN 0.451 nan 8.270 nan 0.000 0.423 147 I N 0.378 120.834 120.570 -0.190 0.000 2.394 147 I HA -0.217 3.954 4.170 0.002 0.000 0.251 147 I C 2.066 178.049 176.117 -0.223 0.000 1.136 147 I CA 0.697 61.881 61.300 -0.194 0.000 1.425 147 I CB -0.066 37.796 38.000 -0.230 0.000 1.079 147 I HN 0.161 nan 8.210 nan 0.000 0.425 148 A N 0.545 123.125 122.820 -0.400 0.000 1.972 148 A HA -0.139 4.182 4.320 0.002 0.000 0.219 148 A C 2.437 180.070 177.584 0.082 0.000 1.169 148 A CA 1.587 53.566 52.037 -0.097 0.000 0.635 148 A CB -0.779 18.196 19.000 -0.042 0.000 0.810 148 A HN 0.527 nan 8.150 nan 0.000 0.446 149 A N -0.080 122.745 122.820 0.008 0.000 1.898 149 A HA -0.030 4.291 4.320 0.002 0.000 0.216 149 A C 2.092 179.696 177.584 0.033 0.000 1.181 149 A CA 1.414 53.467 52.037 0.027 0.000 0.620 149 A CB -0.542 18.458 19.000 -0.001 0.000 0.819 149 A HN 0.472 nan 8.150 nan 0.000 0.442 150 I N -0.135 120.446 120.570 0.018 0.000 2.179 150 I HA -0.289 3.883 4.170 0.002 0.000 0.242 150 I C 2.974 179.112 176.117 0.035 0.000 1.088 150 I CA 1.177 62.469 61.300 -0.013 0.000 1.357 150 I CB -0.295 37.673 38.000 -0.053 0.000 1.051 150 I HN 0.342 nan 8.210 nan 0.000 0.409 151 A N 0.363 123.329 122.820 0.243 0.000 1.940 151 A HA -0.277 4.045 4.320 0.002 0.000 0.219 151 A C 2.371 180.134 177.584 0.299 0.000 1.176 151 A CA 1.879 54.211 52.037 0.492 0.000 0.631 151 A CB -0.593 18.930 19.000 0.872 0.000 0.814 151 A HN 0.376 nan 8.150 nan 0.000 0.446 152 K N -0.451 120.077 120.400 0.213 0.000 2.211 152 K HA -0.147 4.174 4.320 0.002 0.000 0.204 152 K C 0.985 177.635 176.600 0.083 0.000 1.047 152 K CA 1.344 57.715 56.287 0.141 0.000 0.935 152 K CB -0.003 32.563 32.500 0.110 0.000 0.728 152 K HN 0.246 nan 8.250 nan 0.000 0.452 153 K N 0.373 120.801 120.400 0.046 0.000 2.374 153 K HA 0.171 4.492 4.320 0.002 0.000 0.196 153 K C 0.244 176.830 176.600 -0.023 0.000 1.023 153 K CA 0.163 56.452 56.287 0.003 0.000 1.103 153 K CB 0.387 32.874 32.500 -0.022 0.000 0.848 153 K HN 0.155 nan 8.250 nan 0.000 0.528 154 L N 1.447 122.662 121.223 -0.013 0.000 2.330 154 L HA 0.345 4.686 4.340 0.002 0.000 0.271 154 L C 0.151 177.066 176.870 0.074 0.000 1.013 154 L CA -1.084 53.724 54.840 -0.052 0.000 0.816 154 L CB 1.534 43.420 42.059 -0.288 0.000 1.287 154 L HN -0.074 nan 8.230 nan 0.000 0.435 155 K N 0.265 120.705 120.400 0.067 0.000 2.240 155 K HA 0.384 4.705 4.320 0.002 0.000 0.237 155 K C 0.485 177.226 176.600 0.235 0.000 1.027 155 K CA -0.910 55.454 56.287 0.129 0.000 0.937 155 K CB 1.126 33.671 32.500 0.076 0.000 1.171 155 K HN 0.312 nan 8.250 nan 0.000 0.479 156 K N 0.464 120.995 120.400 0.218 0.000 2.026 156 K HA -0.146 4.176 4.320 0.002 0.000 0.208 156 K C 1.953 178.709 176.600 0.260 0.000 1.048 156 K CA 1.916 58.356 56.287 0.255 0.000 0.929 156 K CB -0.758 31.806 32.500 0.106 0.000 0.713 156 K HN 0.676 nan 8.250 nan 0.000 0.439 157 A N 0.813 123.721 122.820 0.147 0.000 2.070 157 A HA -0.162 4.160 4.320 0.002 0.000 0.220 157 A C 1.427 179.068 177.584 0.095 0.000 1.159 157 A CA 1.928 54.027 52.037 0.104 0.000 0.656 157 A CB -0.579 18.456 19.000 0.058 0.000 0.800 157 A HN 0.464 nan 8.150 nan 0.000 0.453 158 D N -1.199 119.251 120.400 0.083 0.000 2.183 158 D HA -0.123 4.518 4.640 0.002 0.000 0.203 158 D C 1.327 177.587 176.300 -0.067 0.000 0.969 158 D CA 0.726 54.703 54.000 -0.038 0.000 0.842 158 D CB -0.392 40.324 40.800 -0.139 0.000 0.957 158 D HN 0.745 nan 8.370 nan 0.000 0.484 159 W N 1.678 122.982 121.300 0.006 0.000 2.538 159 W HA 0.015 4.674 4.660 -0.001 0.000 0.254 159 W C 2.281 178.799 176.519 -0.000 0.000 1.249 159 W CA 0.737 58.089 57.345 0.012 0.000 1.253 159 W CB -0.241 29.234 29.460 0.025 0.000 1.130 159 W HN -0.055 nan 8.180 nan 0.000 0.618 160 A N 0.022 122.944 122.820 0.170 0.000 2.066 160 A HA -0.096 4.225 4.320 0.002 0.000 0.218 160 A C 1.831 179.421 177.584 0.011 0.000 1.157 160 A CA 1.083 53.174 52.037 0.089 0.000 0.670 160 A CB -0.192 18.845 19.000 0.061 0.000 0.804 160 A HN -0.011 nan 8.150 nan 0.000 0.453 161 K N -0.481 119.895 120.400 -0.040 0.000 2.372 161 K HA 0.333 4.654 4.320 0.002 0.000 0.200 161 K C -0.316 176.184 176.600 -0.168 0.000 1.022 161 K CA 0.092 56.300 56.287 -0.133 0.000 1.125 161 K CB 0.225 32.647 32.500 -0.130 0.000 0.855 161 K HN 0.251 nan 8.250 nan 0.000 0.524 162 V N 1.332 121.190 119.914 -0.093 0.000 2.581 162 V HA 0.418 4.540 4.120 0.002 0.000 0.303 162 V C -0.321 175.794 176.094 0.035 0.000 1.041 162 V CA -0.945 61.298 62.300 -0.095 0.000 0.907 162 V CB 2.366 34.044 31.823 -0.243 0.000 0.994 162 V HN -0.208 nan 8.190 nan 0.000 0.442 163 V N 5.032 124.972 119.914 0.044 0.000 2.709 163 V HA 0.526 4.647 4.120 0.002 0.000 0.308 163 V C -0.683 175.485 176.094 0.123 0.000 1.062 163 V CA -0.625 61.752 62.300 0.129 0.000 0.901 163 V CB 2.160 34.099 31.823 0.192 0.000 1.003 163 V HN 0.569 nan 8.190 nan 0.000 0.425 164 I N 3.318 123.975 120.570 0.145 0.000 2.359 164 I HA 0.616 4.787 4.170 0.002 0.000 0.294 164 I C 0.464 176.641 176.117 0.099 0.000 0.987 164 I CA -0.371 61.000 61.300 0.118 0.000 1.225 164 I CB 1.598 39.679 38.000 0.136 0.000 1.366 164 I HN 0.752 nan 8.210 nan 0.000 0.466 165 A N 7.158 130.030 122.820 0.086 0.000 2.316 165 A HA 0.313 4.635 4.320 0.002 0.000 0.324 165 A C -0.857 176.749 177.584 0.036 0.000 1.375 165 A CA -0.500 51.582 52.037 0.075 0.000 0.882 165 A CB 0.005 19.055 19.000 0.083 0.000 1.152 165 A HN 0.558 nan 8.150 nan 0.000 0.512 166 Y N 2.301 122.558 120.300 -0.072 0.000 2.480 166 Y HA 0.362 4.913 4.550 0.002 0.000 0.341 166 Y C -0.025 175.822 175.900 -0.088 0.000 1.031 166 Y CA 0.114 58.170 58.100 -0.074 0.000 1.295 166 Y CB 0.461 38.842 38.460 -0.133 0.000 1.162 166 Y HN 0.656 nan 8.280 nan 0.000 0.523 167 E N 9.107 128.766 120.200 -0.902 0.000 2.325 167 E HA 0.232 4.583 4.350 0.002 0.000 0.248 167 E C -2.768 173.279 176.600 -0.921 0.000 0.912 167 E CA -2.340 53.531 56.400 -0.883 0.000 0.782 167 E CB 1.323 30.713 29.700 -0.517 0.000 1.264 167 E HN 0.455 nan 8.360 nan 0.000 0.417 168 P HA -0.035 nan 4.420 nan 0.000 0.267 168 P C 1.109 177.882 177.300 -0.878 0.000 1.209 168 P CA -0.012 62.501 63.100 -0.979 0.000 0.763 168 P CB 1.101 31.868 31.700 -1.555 0.000 0.816 169 V N 4.106 123.734 119.914 -0.476 0.000 2.392 169 V HA -0.203 3.918 4.120 0.002 0.000 0.249 169 V C 2.057 178.039 176.094 -0.186 0.000 1.059 169 V CA 1.851 64.019 62.300 -0.220 0.000 1.051 169 V CB -1.395 30.417 31.823 -0.019 0.000 0.658 169 V HN 0.702 nan 8.190 nan 0.000 0.455 170 W N 0.322 121.607 121.300 -0.025 0.000 2.848 170 W HA 0.236 4.898 4.660 0.003 0.000 0.241 170 W C 1.648 178.173 176.519 0.011 0.000 1.289 170 W CA 0.686 58.022 57.345 -0.015 0.000 1.396 170 W CB -0.726 28.734 29.460 -0.000 0.000 1.138 170 W HN 0.331 nan 8.180 nan 0.000 0.677 171 A N 0.730 123.344 122.820 -0.342 0.000 2.288 171 A HA 0.265 4.587 4.320 0.002 0.000 0.216 171 A C 0.807 178.316 177.584 -0.124 0.000 1.199 171 A CA -0.283 51.624 52.037 -0.218 0.000 0.891 171 A CB -0.355 18.374 19.000 -0.451 0.000 0.923 171 A HN 0.166 nan 8.150 nan 0.000 0.500 172 I N 1.036 121.524 120.570 -0.137 0.000 2.329 172 I HA 0.339 4.511 4.170 0.002 0.000 0.295 172 I C 1.429 177.550 176.117 0.007 0.000 1.109 172 I CA 0.790 62.052 61.300 -0.065 0.000 1.297 172 I CB 0.067 38.030 38.000 -0.062 0.000 1.433 172 I HN 0.409 nan 8.210 nan 0.000 0.509 173 G N 4.254 113.065 108.800 0.017 0.000 2.179 173 G HA2 -0.340 3.622 3.960 0.002 0.000 0.260 173 G HA3 -0.340 3.622 3.960 0.002 0.000 0.260 173 G C 0.858 175.778 174.900 0.032 0.000 0.977 173 G CA 0.716 45.833 45.100 0.027 0.000 0.641 173 G HN 0.648 nan 8.290 nan 0.000 0.533 174 T N -3.006 111.574 114.554 0.044 0.000 3.037 174 T HA 0.440 4.791 4.350 0.002 0.000 0.252 174 T C 2.505 177.246 174.700 0.069 0.000 1.073 174 T CA 1.795 63.931 62.100 0.059 0.000 1.091 174 T CB 0.386 69.310 68.868 0.092 0.000 0.935 174 T HN 2.164 nan 8.240 nan 0.000 0.488 175 G N 1.379 110.223 108.800 0.074 0.000 2.217 175 G HA2 -0.262 3.700 3.960 0.002 0.000 0.246 175 G HA3 -0.262 3.700 3.960 0.002 0.000 0.246 175 G C 0.183 175.149 174.900 0.109 0.000 0.990 175 G CA 0.169 45.315 45.100 0.076 0.000 0.627 175 G HN 0.787 nan 8.290 nan 0.000 0.522 176 K N 1.644 122.137 120.400 0.155 0.000 2.142 176 K HA 0.603 4.924 4.320 0.002 0.000 0.250 176 K C 0.598 177.378 176.600 0.301 0.000 1.148 176 K CA -0.358 56.069 56.287 0.234 0.000 1.040 176 K CB 0.453 33.132 32.500 0.298 0.000 1.569 176 K HN 0.372 nan 8.250 nan 0.000 0.361 177 V N 3.308 123.360 119.914 0.230 0.000 2.843 177 V HA 0.297 4.419 4.120 0.002 0.000 0.305 177 V C 0.154 176.436 176.094 0.314 0.000 1.065 177 V CA 0.051 62.500 62.300 0.248 0.000 1.116 177 V CB 0.457 32.377 31.823 0.163 0.000 0.968 177 V HN 0.899 nan 8.190 nan 0.000 0.487 178 A N 4.988 127.986 122.820 0.297 0.000 2.540 178 A HA 0.402 4.724 4.320 0.002 0.000 0.239 178 A C 0.760 178.385 177.584 0.069 0.000 1.061 178 A CA 0.513 52.716 52.037 0.277 0.000 0.758 178 A CB -0.250 18.848 19.000 0.163 0.000 0.991 178 A HN 1.337 nan 8.150 nan 0.000 0.502 179 T N 1.107 115.735 114.554 0.124 0.000 2.856 179 T HA 0.283 4.635 4.350 0.002 0.000 0.306 179 T C -1.704 172.976 174.700 -0.033 0.000 1.062 179 T CA -0.821 61.301 62.100 0.037 0.000 1.083 179 T CB 0.313 69.212 68.868 0.052 0.000 0.984 179 T HN 0.387 nan 8.240 nan 0.000 0.542 180 P HA -0.221 nan 4.420 nan 0.000 0.216 180 P C 1.990 179.258 177.300 -0.054 0.000 1.154 180 P CA 1.358 64.415 63.100 -0.073 0.000 0.865 180 P CB -0.047 31.629 31.700 -0.040 0.000 0.789 181 Q N -0.188 119.602 119.800 -0.016 0.000 2.124 181 Q HA -0.191 4.150 4.340 0.002 0.000 0.202 181 Q C 2.027 178.041 176.000 0.023 0.000 0.977 181 Q CA 1.544 57.347 55.803 -0.001 0.000 0.850 181 Q CB -1.205 27.538 28.738 0.008 0.000 0.901 181 Q HN 0.439 nan 8.270 nan 0.000 0.429 182 Q N 0.754 120.590 119.800 0.061 0.000 2.083 182 Q HA 0.023 4.365 4.340 0.002 0.000 0.198 182 Q C 2.252 178.336 176.000 0.140 0.000 0.969 182 Q CA 1.330 57.214 55.803 0.136 0.000 0.838 182 Q CB -0.191 28.701 28.738 0.256 0.000 0.900 182 Q HN 0.510 nan 8.270 nan 0.000 0.436 183 A N 0.841 123.698 122.820 0.062 0.000 1.902 183 A HA -0.267 4.055 4.320 0.002 0.000 0.217 183 A C 2.057 179.613 177.584 -0.046 0.000 1.181 183 A CA 1.739 53.794 52.037 0.030 0.000 0.623 183 A CB -0.506 18.302 19.000 -0.320 0.000 0.818 183 A HN 0.258 nan 8.150 nan 0.000 0.443 184 Q N 0.189 119.940 119.800 -0.083 0.000 2.079 184 Q HA -0.169 4.173 4.340 0.002 0.000 0.200 184 Q C 1.938 177.939 176.000 0.001 0.000 0.974 184 Q CA 2.218 57.982 55.803 -0.065 0.000 0.840 184 Q CB -0.445 28.255 28.738 -0.063 0.000 0.898 184 Q HN 0.742 nan 8.270 nan 0.000 0.430 185 E N -0.793 119.411 120.200 0.007 0.000 2.058 185 E HA -0.236 4.115 4.350 0.002 0.000 0.194 185 E C 1.692 178.284 176.600 -0.014 0.000 0.997 185 E CA 1.293 57.698 56.400 0.009 0.000 0.801 185 E CB -0.240 29.474 29.700 0.023 0.000 0.746 185 E HN 0.457 nan 8.360 nan 0.000 0.450 186 A N 0.239 123.025 122.820 -0.057 0.000 1.898 186 A HA -0.171 4.150 4.320 0.002 0.000 0.216 186 A C 1.837 179.302 177.584 -0.198 0.000 1.181 186 A CA 1.705 53.585 52.037 -0.261 0.000 0.620 186 A CB -0.807 17.726 19.000 -0.778 0.000 0.819 186 A HN 0.327 nan 8.150 nan 0.000 0.442 187 H N -0.174 118.774 119.070 -0.203 0.000 2.387 187 H HA 0.080 4.638 4.556 0.002 0.000 0.299 187 H C 2.421 177.722 175.328 -0.044 0.000 1.090 187 H CA 1.386 57.386 56.048 -0.080 0.000 1.332 187 H CB -0.306 29.448 29.762 -0.014 0.000 1.386 187 H HN 0.495 nan 8.280 nan 0.000 0.516 188 A N 0.763 123.632 122.820 0.082 0.000 1.902 188 A HA -0.115 4.206 4.320 0.002 0.000 0.217 188 A C 2.269 179.873 177.584 0.033 0.000 1.181 188 A CA 1.755 53.818 52.037 0.043 0.000 0.623 188 A CB -0.803 18.212 19.000 0.024 0.000 0.818 188 A HN 0.454 nan 8.150 nan 0.000 0.443 189 L N -1.996 119.238 121.223 0.017 0.000 2.156 189 L HA 0.075 4.417 4.340 0.002 0.000 0.208 189 L C 2.118 179.028 176.870 0.067 0.000 1.095 189 L CA 1.373 56.236 54.840 0.037 0.000 0.770 189 L CB -0.680 41.391 42.059 0.019 0.000 0.914 189 L HN 0.259 nan 8.230 nan 0.000 0.439 190 I N -0.071 120.507 120.570 0.013 0.000 2.179 190 I HA -0.211 3.961 4.170 0.002 0.000 0.242 190 I C 3.002 179.190 176.117 0.118 0.000 1.088 190 I CA 1.452 62.774 61.300 0.036 0.000 1.357 190 I CB -0.310 37.660 38.000 -0.050 0.000 1.051 190 I HN 0.286 nan 8.210 nan 0.000 0.409 191 R N 0.170 120.711 120.500 0.068 0.000 2.115 191 R HA -0.144 4.197 4.340 0.002 0.000 0.226 191 R C 2.525 178.850 176.300 0.041 0.000 1.100 191 R CA 1.442 57.573 56.100 0.051 0.000 0.980 191 R CB -0.125 30.195 30.300 0.033 0.000 0.875 191 R HN 0.217 nan 8.270 nan 0.000 0.445 192 S N -0.321 115.415 115.700 0.059 0.000 2.368 192 S HA -0.202 4.270 4.470 0.002 0.000 0.225 192 S C 1.531 176.164 174.600 0.054 0.000 1.030 192 S CA 1.364 59.589 58.200 0.041 0.000 0.999 192 S CB -0.334 62.898 63.200 0.053 0.000 0.844 192 S HN 0.621 nan 8.310 nan 0.000 0.459 193 W N 1.461 122.727 121.300 -0.057 0.000 2.381 193 W HA -0.051 4.611 4.660 0.004 0.000 0.301 193 W C 1.939 178.396 176.519 -0.103 0.000 1.205 193 W CA 1.288 58.598 57.345 -0.058 0.000 1.285 193 W CB -0.357 29.084 29.460 -0.032 0.000 1.133 193 W HN 0.100 nan 8.180 nan 0.000 0.521 194 V N -0.147 119.853 119.914 0.142 0.000 2.427 194 V HA -0.291 3.830 4.120 0.002 0.000 0.248 194 V C 2.415 178.310 176.094 -0.330 0.000 1.051 194 V CA 2.017 64.220 62.300 -0.161 0.000 1.048 194 V CB -1.234 30.498 31.823 -0.151 0.000 0.666 194 V HN 0.267 nan 8.190 nan 0.000 0.456 195 S N 0.910 116.487 115.700 -0.205 0.000 2.353 195 S HA -0.214 4.258 4.470 0.002 0.000 0.222 195 S C 2.251 176.706 174.600 -0.242 0.000 1.035 195 S CA 2.271 60.357 58.200 -0.190 0.000 1.025 195 S CB -0.361 62.772 63.200 -0.113 0.000 0.902 195 S HN 0.812 nan 8.310 nan 0.000 0.440 196 S N -0.381 115.154 115.700 -0.276 0.000 2.489 196 S HA 0.198 4.669 4.470 0.002 0.000 0.228 196 S C 1.691 176.057 174.600 -0.390 0.000 0.995 196 S CA 0.310 58.339 58.200 -0.285 0.000 0.934 196 S CB -0.078 62.987 63.200 -0.225 0.000 0.771 196 S HN 0.299 nan 8.310 nan 0.000 0.522 197 K N 0.059 120.100 120.400 -0.599 0.000 2.365 197 K HA 0.414 4.735 4.320 0.002 0.000 0.195 197 K C 1.101 177.420 176.600 -0.469 0.000 1.079 197 K CA 0.379 56.267 56.287 -0.665 0.000 0.979 197 K CB 0.180 31.899 32.500 -1.302 0.000 0.929 197 K HN 0.413 nan 8.250 nan 0.000 0.523 198 I N -1.075 119.214 120.570 -0.468 0.000 4.124 198 I HA 0.165 4.336 4.170 0.002 0.000 0.311 198 I C 0.361 176.308 176.117 -0.284 0.000 1.259 198 I CA 0.183 61.255 61.300 -0.380 0.000 1.315 198 I CB 1.344 38.952 38.000 -0.652 0.000 1.223 198 I HN 0.056 nan 8.210 nan 0.000 0.441 199 G N 0.380 109.012 108.800 -0.281 0.000 2.350 199 G HA2 0.312 4.274 3.960 0.002 0.000 0.274 199 G HA3 0.312 4.274 3.960 0.002 0.000 0.274 199 G C 0.397 175.191 174.900 -0.176 0.000 1.621 199 G CA -0.403 44.582 45.100 -0.192 0.000 0.935 199 G HN 0.156 nan 8.290 nan 0.000 0.694 200 A N 1.959 124.699 122.820 -0.133 0.000 1.940 200 A HA -0.186 4.135 4.320 0.002 0.000 0.221 200 A C 2.301 179.835 177.584 -0.084 0.000 1.190 200 A CA 2.976 54.953 52.037 -0.100 0.000 0.647 200 A CB -0.531 18.425 19.000 -0.074 0.000 0.821 200 A HN 1.368 nan 8.150 nan 0.000 0.457 201 D N -0.078 120.277 120.400 -0.075 0.000 2.123 201 D HA -0.128 4.514 4.640 0.002 0.000 0.196 201 D C 1.787 178.055 176.300 -0.052 0.000 0.992 201 D CA 1.656 55.626 54.000 -0.051 0.000 0.833 201 D CB -1.197 39.580 40.800 -0.038 0.000 0.954 201 D HN 0.263 nan 8.370 nan 0.000 0.455 202 V N 1.379 121.236 119.914 -0.094 0.000 2.295 202 V HA -0.217 3.904 4.120 0.002 0.000 0.246 202 V C 2.872 178.907 176.094 -0.099 0.000 1.049 202 V CA 2.062 64.295 62.300 -0.112 0.000 1.024 202 V CB -1.003 30.657 31.823 -0.272 0.000 0.648 202 V HN 0.426 nan 8.190 nan 0.000 0.447 203 A N 0.319 123.060 122.820 -0.131 0.000 1.902 203 A HA -0.082 4.239 4.320 0.002 0.000 0.217 203 A C 2.406 179.974 177.584 -0.027 0.000 1.181 203 A CA 1.874 53.858 52.037 -0.088 0.000 0.623 203 A CB -1.194 17.747 19.000 -0.097 0.000 0.818 203 A HN 0.542 nan 8.150 nan 0.000 0.443 204 G N -0.791 107.993 108.800 -0.025 0.000 2.432 204 G HA2 -0.171 3.790 3.960 0.002 0.000 0.219 204 G HA3 -0.171 3.790 3.960 0.002 0.000 0.219 204 G C 1.425 176.335 174.900 0.017 0.000 1.135 204 G CA 0.939 46.037 45.100 -0.004 0.000 0.767 204 G HN 0.649 nan 8.290 nan 0.000 0.550 205 E N -0.822 119.391 120.200 0.023 0.000 2.230 205 E HA 0.088 4.440 4.350 0.002 0.000 0.192 205 E C 0.502 177.148 176.600 0.077 0.000 0.987 205 E CA -0.501 55.928 56.400 0.049 0.000 0.841 205 E CB 0.093 29.824 29.700 0.051 0.000 0.783 205 E HN 0.306 nan 8.360 nan 0.000 0.481 206 L N 2.055 123.326 121.223 0.080 0.000 2.462 206 L HA 0.067 4.408 4.340 0.002 0.000 0.272 206 L C -0.359 176.580 176.870 0.116 0.000 1.166 206 L CA 0.115 55.029 54.840 0.124 0.000 0.880 206 L CB 0.438 42.576 42.059 0.132 0.000 1.142 206 L HN -0.264 nan 8.230 nan 0.000 0.473 207 R N 5.874 126.457 120.500 0.139 0.000 2.248 207 R HA 0.408 4.749 4.340 0.002 0.000 0.337 207 R C -0.798 175.586 176.300 0.139 0.000 1.085 207 R CA 0.181 56.365 56.100 0.139 0.000 0.934 207 R CB -0.059 30.339 30.300 0.163 0.000 1.034 207 R HN 0.597 nan 8.270 nan 0.000 0.465 208 I N 5.333 125.977 120.570 0.124 0.000 2.307 208 I HA 0.237 4.408 4.170 0.002 0.000 0.289 208 I C -0.163 176.069 176.117 0.190 0.000 1.021 208 I CA -0.472 60.878 61.300 0.084 0.000 1.224 208 I CB 0.676 38.648 38.000 -0.047 0.000 1.376 208 I HN 0.267 nan 8.210 nan 0.000 0.470 209 L N 6.115 127.449 121.223 0.186 0.000 2.325 209 L HA 0.395 4.736 4.340 0.002 0.000 0.279 209 L C -0.503 176.630 176.870 0.438 0.000 1.054 209 L CA -0.852 54.139 54.840 0.251 0.000 0.804 209 L CB 0.870 43.034 42.059 0.175 0.000 1.200 209 L HN 0.464 nan 8.230 nan 0.000 0.436 210 Y N 1.271 121.815 120.300 0.407 0.000 2.308 210 Y HA 0.625 5.177 4.550 0.002 0.000 0.329 210 Y C 0.249 176.369 175.900 0.368 0.000 1.111 210 Y CA -0.426 57.952 58.100 0.463 0.000 1.179 210 Y CB 1.554 40.250 38.460 0.394 0.000 1.201 210 Y HN 0.547 nan 8.280 nan 0.000 0.483 211 G N 1.867 110.189 108.800 -0.798 0.000 2.563 211 G HA2 0.555 4.517 3.960 0.002 0.000 0.302 211 G HA3 0.555 4.517 3.960 0.002 0.000 0.302 211 G C -0.705 173.607 174.900 -0.979 0.000 1.301 211 G CA -0.689 44.039 45.100 -0.621 0.000 0.965 211 G HN 1.410 nan 8.290 nan 0.000 0.480 212 G N -0.260 108.273 108.800 -0.445 0.000 2.881 212 G HA2 0.371 4.333 3.960 0.002 0.000 0.597 212 G HA3 0.371 4.333 3.960 0.002 0.000 0.597 212 G C 0.405 175.317 174.900 0.019 0.000 1.188 212 G CA 0.185 45.128 45.100 -0.262 0.000 1.218 212 G HN 1.899 nan 8.290 nan 0.000 0.544 213 S N -2.093 113.632 115.700 0.040 0.000 3.521 213 S HA -0.236 4.235 4.470 0.002 0.000 0.328 213 S C 1.050 175.714 174.600 0.107 0.000 1.165 213 S CA 0.813 59.062 58.200 0.083 0.000 0.941 213 S CB -1.598 61.658 63.200 0.092 0.000 0.951 213 S HN 1.880 nan 8.310 nan 0.000 0.539 214 V N 2.659 122.641 119.914 0.113 0.000 2.673 214 V HA 0.358 4.479 4.120 0.002 0.000 0.303 214 V C 0.601 176.669 176.094 -0.043 0.000 1.046 214 V CA 0.284 62.589 62.300 0.007 0.000 1.126 214 V CB 0.456 32.215 31.823 -0.106 0.000 0.934 214 V HN 0.775 nan 8.190 nan 0.000 0.487 215 N N 2.928 121.576 118.700 -0.086 0.000 2.697 215 N HA 0.471 5.212 4.740 0.002 0.000 0.272 215 N C 0.761 176.204 175.510 -0.112 0.000 1.381 215 N CA -0.260 52.752 53.050 -0.063 0.000 0.797 215 N CB 1.255 39.733 38.487 -0.015 0.000 1.523 215 N HN 0.412 nan 8.380 nan 0.000 0.518 216 G N -0.523 108.232 108.800 -0.076 0.000 2.470 216 G HA2 -0.235 3.726 3.960 0.002 0.000 0.220 216 G HA3 -0.235 3.726 3.960 0.002 0.000 0.220 216 G C 1.083 175.948 174.900 -0.059 0.000 1.121 216 G CA 0.625 45.678 45.100 -0.080 0.000 0.766 216 G HN 0.619 nan 8.290 nan 0.000 0.553 217 K N 0.923 121.298 120.400 -0.041 0.000 2.031 217 K HA -0.094 4.227 4.320 0.002 0.000 0.205 217 K C 2.333 178.917 176.600 -0.028 0.000 1.049 217 K CA 1.497 57.769 56.287 -0.025 0.000 0.939 217 K CB -0.040 32.453 32.500 -0.011 0.000 0.717 217 K HN 0.460 nan 8.250 nan 0.000 0.438 218 N N -0.127 118.548 118.700 -0.041 0.000 2.392 218 N HA 0.018 4.759 4.740 0.002 0.000 0.177 218 N C 1.416 176.889 175.510 -0.061 0.000 1.066 218 N CA 0.846 53.875 53.050 -0.036 0.000 0.895 218 N CB -0.056 38.419 38.487 -0.021 0.000 0.988 218 N HN 0.096 nan 8.380 nan 0.000 0.457 219 A N 1.278 124.001 122.820 -0.160 0.000 1.917 219 A HA -0.188 4.134 4.320 0.002 0.000 0.219 219 A C 2.329 179.957 177.584 0.073 0.000 1.182 219 A CA 1.656 53.496 52.037 -0.328 0.000 0.633 219 A CB -0.769 17.886 19.000 -0.575 0.000 0.819 219 A HN 0.393 nan 8.150 nan 0.000 0.448 220 R N -1.131 119.407 120.500 0.063 0.000 2.090 220 R HA -0.080 4.261 4.340 0.002 0.000 0.228 220 R C 2.143 178.536 176.300 0.154 0.000 1.110 220 R CA 1.757 57.941 56.100 0.140 0.000 0.973 220 R CB -0.463 29.872 30.300 0.057 0.000 0.869 220 R HN 0.513 nan 8.270 nan 0.000 0.440 221 T N 1.437 116.044 114.554 0.088 0.000 2.746 221 T HA -0.125 4.227 4.350 0.002 0.000 0.267 221 T C 1.775 176.521 174.700 0.077 0.000 1.039 221 T CA 1.257 63.395 62.100 0.063 0.000 1.142 221 T CB -0.123 68.761 68.868 0.026 0.000 0.866 221 T HN 0.161 nan 8.240 nan 0.000 0.444 222 L N -0.599 120.698 121.223 0.123 0.000 2.017 222 L HA -0.072 4.269 4.340 0.002 0.000 0.208 222 L C 2.386 179.369 176.870 0.189 0.000 1.073 222 L CA 1.449 56.373 54.840 0.139 0.000 0.745 222 L CB -0.512 41.697 42.059 0.249 0.000 0.894 222 L HN 0.234 nan 8.230 nan 0.000 0.432 223 Y N 0.490 120.960 120.300 0.283 0.000 2.352 223 Y HA -0.263 4.288 4.550 0.002 0.000 0.292 223 Y C 2.622 178.537 175.900 0.025 0.000 1.136 223 Y CA 1.134 59.307 58.100 0.122 0.000 1.227 223 Y CB -0.006 38.574 38.460 0.200 0.000 0.991 223 Y HN 0.168 nan 8.280 nan 0.000 0.545 224 Q N 0.395 120.237 119.800 0.071 0.000 2.248 224 Q HA -0.171 4.171 4.340 0.002 0.000 0.208 224 Q C 0.524 176.455 176.000 -0.115 0.000 0.984 224 Q CA 1.061 56.855 55.803 -0.014 0.000 0.875 224 Q CB -0.534 28.218 28.738 0.024 0.000 0.910 224 Q HN 0.463 nan 8.270 nan 0.000 0.433 225 Q N -0.023 119.689 119.800 -0.146 0.000 2.395 225 Q HA -0.007 4.334 4.340 0.002 0.000 0.271 225 Q C 1.044 176.932 176.000 -0.187 0.000 1.026 225 Q CA 0.184 55.897 55.803 -0.150 0.000 0.900 225 Q CB 0.321 28.963 28.738 -0.159 0.000 1.266 225 Q HN 0.219 nan 8.270 nan 0.000 0.430 226 R N 1.687 122.115 120.500 -0.121 0.000 2.113 226 R HA -0.181 4.160 4.340 0.002 0.000 0.244 226 R C 0.170 176.411 176.300 -0.100 0.000 1.142 226 R CA 1.977 58.019 56.100 -0.097 0.000 0.953 226 R CB 0.291 30.559 30.300 -0.053 0.000 0.860 226 R HN 0.594 nan 8.270 nan 0.000 0.438 227 D N -0.310 120.046 120.400 -0.074 0.000 2.424 227 D HA 0.096 4.738 4.640 0.002 0.000 0.220 227 D C -0.784 175.566 176.300 0.083 0.000 1.150 227 D CA 0.058 54.067 54.000 0.014 0.000 0.831 227 D CB 0.992 41.839 40.800 0.078 0.000 0.981 227 D HN -0.013 nan 8.370 nan 0.000 0.500 228 V N 1.590 121.425 119.914 -0.132 0.000 2.364 228 V HA 0.176 4.297 4.120 0.002 0.000 0.272 228 V C 0.573 176.488 176.094 -0.299 0.000 1.036 228 V CA -0.394 61.786 62.300 -0.199 0.000 0.880 228 V CB 1.227 32.812 31.823 -0.397 0.000 0.991 228 V HN 0.006 nan 8.190 nan 0.000 0.460 229 N N 3.478 122.142 118.700 -0.061 0.000 2.234 229 N HA 0.521 5.263 4.740 0.002 0.000 0.227 229 N C 0.513 176.128 175.510 0.175 0.000 1.151 229 N CA 0.381 53.458 53.050 0.045 0.000 0.865 229 N CB 1.147 39.690 38.487 0.094 0.000 1.066 229 N HN 0.918 nan 8.380 nan 0.000 0.515 230 G N 0.093 108.871 108.800 -0.037 0.000 2.278 230 G HA2 0.086 4.047 3.960 0.002 0.000 0.265 230 G HA3 0.086 4.047 3.960 0.002 0.000 0.265 230 G C -1.922 172.590 174.900 -0.647 0.000 1.329 230 G CA -0.995 43.908 45.100 -0.327 0.000 1.017 230 G HN 0.023 nan 8.290 nan 0.000 0.472 231 F N -0.743 119.350 119.950 0.238 0.000 2.601 231 F HA 0.767 5.296 4.527 0.004 0.000 0.309 231 F C -0.338 175.573 175.800 0.184 0.000 1.089 231 F CA -0.830 57.305 58.000 0.226 0.000 0.940 231 F CB 2.219 41.345 39.000 0.211 0.000 1.273 231 F HN 0.508 nan 8.300 nan 0.000 0.450 232 L N 2.611 124.030 121.223 0.326 0.000 2.305 232 L HA 0.930 5.272 4.340 0.002 0.000 0.284 232 L C -0.825 176.155 176.870 0.183 0.000 1.013 232 L CA -0.378 54.590 54.840 0.212 0.000 0.819 232 L CB 0.806 42.946 42.059 0.135 0.000 1.227 232 L HN 0.739 nan 8.230 nan 0.000 0.417 233 A N 3.287 126.217 122.820 0.183 0.000 2.515 233 A HA 0.839 5.161 4.320 0.002 0.000 0.296 233 A C 0.092 177.711 177.584 0.059 0.000 1.094 233 A CA -0.218 51.916 52.037 0.162 0.000 0.718 233 A CB 0.882 20.071 19.000 0.315 0.000 1.307 233 A HN 0.937 nan 8.150 nan 0.000 0.408 239 K N 4.304 124.813 120.400 0.182 0.000 2.555 239 K HA 0.620 4.942 4.320 0.002 0.000 0.279 239 K C -2.254 174.494 176.600 0.247 0.000 0.986 239 K CA -1.519 54.859 56.287 0.151 0.000 0.880 239 K CB 2.698 35.272 32.500 0.123 0.000 1.474 239 K HN 0.063 nan 8.250 nan 0.000 0.433 240 P HA -0.193 nan 4.420 nan 0.000 0.216 240 P C 0.480 177.911 177.300 0.220 0.000 1.150 240 P CA 1.269 64.460 63.100 0.152 0.000 0.843 240 P CB 0.303 32.043 31.700 0.066 0.000 0.787 241 E N -1.894 118.412 120.200 0.176 0.000 2.333 241 E HA -0.173 4.179 4.350 0.002 0.000 0.198 241 E C 1.631 178.331 176.600 0.167 0.000 1.007 241 E CA 0.414 56.895 56.400 0.135 0.000 0.845 241 E CB -0.566 29.185 29.700 0.086 0.000 0.766 241 E HN 0.226 nan 8.360 nan 0.000 0.507 242 F N 1.029 121.060 119.950 0.136 0.000 2.192 242 F HA -0.254 4.274 4.527 0.002 0.000 0.301 242 F C 2.031 177.855 175.800 0.040 0.000 1.079 242 F CA 0.956 59.011 58.000 0.092 0.000 1.303 242 F CB -0.205 38.878 39.000 0.139 0.000 1.024 242 F HN -0.187 nan 8.300 nan 0.000 0.494 243 V N 0.217 120.174 119.914 0.072 0.000 2.407 243 V HA -0.299 3.822 4.120 0.002 0.000 0.248 243 V C 2.056 178.082 176.094 -0.112 0.000 1.055 243 V CA 2.277 64.566 62.300 -0.018 0.000 1.049 243 V CB -0.608 31.316 31.823 0.169 0.000 0.662 243 V HN 0.299 nan 8.190 nan 0.000 0.455 244 D N -0.301 120.056 120.400 -0.071 0.000 2.194 244 D HA -0.029 4.612 4.640 0.002 0.000 0.204 244 D C 2.096 178.308 176.300 -0.146 0.000 0.964 244 D CA 0.989 54.942 54.000 -0.079 0.000 0.846 244 D CB -0.018 40.760 40.800 -0.037 0.000 0.962 244 D HN 0.395 nan 8.370 nan 0.000 0.490 245 I N 0.986 121.424 120.570 -0.220 0.000 2.163 245 I HA -0.254 3.917 4.170 0.002 0.000 0.243 245 I C 2.405 178.347 176.117 -0.291 0.000 1.085 245 I CA 0.769 61.891 61.300 -0.298 0.000 1.347 245 I CB -0.210 37.605 38.000 -0.310 0.000 1.044 245 I HN -0.072 nan 8.210 nan 0.000 0.408 246 I N 0.817 121.090 120.570 -0.495 0.000 2.145 246 I HA -0.365 3.806 4.170 0.002 0.000 0.244 246 I C 2.472 178.520 176.117 -0.116 0.000 1.075 246 I CA 1.740 62.809 61.300 -0.385 0.000 1.332 246 I CB -0.439 37.283 38.000 -0.464 0.000 1.033 246 I HN 0.168 nan 8.210 nan 0.000 0.410 247 K N 0.618 120.964 120.400 -0.091 0.000 2.209 247 K HA -0.112 4.209 4.320 0.002 0.000 0.204 247 K C 2.073 178.618 176.600 -0.091 0.000 1.048 247 K CA 1.317 57.586 56.287 -0.030 0.000 0.940 247 K CB -0.254 32.223 32.500 -0.037 0.000 0.729 247 K HN 0.358 nan 8.250 nan 0.000 0.451 248 A N 1.284 124.053 122.820 -0.086 0.000 2.172 248 A HA -0.081 4.240 4.320 0.002 0.000 0.216 248 A C 1.799 179.288 177.584 -0.158 0.000 1.154 248 A CA 1.462 53.466 52.037 -0.054 0.000 0.701 248 A CB -0.630 18.367 19.000 -0.004 0.000 0.789 248 A HN 0.398 nan 8.150 nan 0.000 0.465 249 T N -2.208 112.151 114.554 -0.325 0.000 3.324 249 T HA 0.264 4.615 4.350 0.002 0.000 0.250 249 T C 0.483 174.659 174.700 -0.874 0.000 1.059 249 T CA -0.282 61.268 62.100 -0.915 0.000 0.951 249 T CB -0.146 68.442 68.868 -0.466 0.000 1.030 249 T HN 0.479 nan 8.240 nan 0.000 0.576 250 Q N 0.000 119.386 119.800 -0.691 0.000 2.315 250 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 250 Q CA 0.000 55.517 55.803 -0.477 0.000 1.022 250 Q CB 0.000 28.425 28.738 -0.522 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481