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 3bb4_1_A DATA FIRST_RESID 7 DATA SEQUENCE EWVGFQQFPA ATQEKLIEFF GKLKQKDMNS MTVLVLGKGG VGKSSTVNSL DATA SEQUENCE IGEQVVRVSP FXXXXLRPVM VSRTMGGFTI NIIDTPGLVE AGYVNHQALE DATA SEQUENCE LIKGFLVNRT IDVLLYVDRL DVYRVDELDK QVVIAITQTF GKEIWCKTLL DATA SEQUENCE VLTHAQFSPP DELSYETFSS KRSDELLKTI RAGSKMRKQE FEDSAIAVVY DATA SEQUENCE AENSGRCSKN DKDEKALPNG EAWIPNLVKA ITDVATNQRK AIHV 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.722 176.600 0.203 0.000 1.382 7 E CA 0.000 56.471 56.400 0.118 0.000 0.976 7 E CB 0.000 29.760 29.700 0.100 0.000 0.812 8 W N 4.605 125.924 121.300 0.031 0.000 2.365 8 W HA 0.350 5.009 4.660 -0.002 0.000 0.371 8 W C 0.240 176.802 176.519 0.072 0.000 1.006 8 W CA -0.888 56.493 57.345 0.061 0.000 1.528 8 W CB 0.290 29.804 29.460 0.090 0.000 1.497 8 W HN 0.511 nan 8.180 nan 0.000 0.367 9 V N 5.380 125.484 119.914 0.317 0.000 2.358 9 V HA -0.194 3.924 4.120 -0.002 0.000 0.246 9 V C 2.398 178.484 176.094 -0.013 0.000 1.047 9 V CA 2.343 64.714 62.300 0.117 0.000 1.035 9 V CB -1.417 30.456 31.823 0.083 0.000 0.658 9 V HN 0.640 nan 8.190 nan 0.000 0.452 10 G N -0.630 108.190 108.800 0.034 0.000 2.475 10 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.220 10 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.220 10 G C 1.549 175.960 174.900 -0.816 0.000 1.125 10 G CA 0.946 45.879 45.100 -0.279 0.000 0.755 10 G HN 0.497 nan 8.290 nan 0.000 0.565 11 F N 1.120 120.397 119.950 -1.121 0.000 2.269 11 F HA -0.069 4.457 4.527 -0.003 0.000 0.301 11 F C 2.844 178.344 175.800 -0.500 0.000 1.082 11 F CA 1.695 59.107 58.000 -0.980 0.000 1.360 11 F CB 0.123 38.462 39.000 -1.101 0.000 1.041 11 F HN 0.213 nan 8.300 nan 0.000 0.512 12 Q N -0.786 118.873 119.800 -0.234 0.000 2.331 12 Q HA -0.133 4.205 4.340 -0.002 0.000 0.203 12 Q C 1.966 177.838 176.000 -0.214 0.000 0.944 12 Q CA 0.705 56.426 55.803 -0.136 0.000 0.892 12 Q CB -0.032 28.678 28.738 -0.047 0.000 0.983 12 Q HN 0.325 nan 8.270 nan 0.000 0.482 13 Q N -0.265 119.337 119.800 -0.331 0.000 2.172 13 Q HA -0.017 4.322 4.340 -0.002 0.000 0.200 13 Q C -0.073 175.766 176.000 -0.269 0.000 0.964 13 Q CA 0.655 56.281 55.803 -0.296 0.000 0.855 13 Q CB -0.094 28.444 28.738 -0.334 0.000 0.918 13 Q HN 0.234 nan 8.270 nan 0.000 0.444 14 F N 2.182 121.944 119.950 -0.313 0.000 2.602 14 F HA 0.081 4.606 4.527 -0.003 0.000 0.367 14 F C -1.489 174.132 175.800 -0.298 0.000 1.126 14 F CA -2.586 55.204 58.000 -0.351 0.000 1.321 14 F CB -0.691 37.984 39.000 -0.541 0.000 1.094 14 F HN -0.086 nan 8.300 nan 0.000 0.594 15 P HA -0.143 nan 4.420 nan 0.000 0.260 15 P C 0.381 177.603 177.300 -0.129 0.000 1.147 15 P CA 0.876 63.927 63.100 -0.083 0.000 0.758 15 P CB 0.276 31.918 31.700 -0.096 0.000 0.744 16 A N 5.318 128.072 122.820 -0.111 0.000 1.944 16 A HA -0.342 3.977 4.320 -0.002 0.000 0.222 16 A C 2.165 179.662 177.584 -0.145 0.000 1.237 16 A CA 2.869 54.837 52.037 -0.115 0.000 0.668 16 A CB -1.599 17.352 19.000 -0.081 0.000 0.830 16 A HN 0.577 nan 8.150 nan 0.000 0.471 17 A N -2.286 120.451 122.820 -0.138 0.000 2.014 17 A HA 0.047 4.366 4.320 -0.002 0.000 0.218 17 A C 2.252 179.711 177.584 -0.207 0.000 1.163 17 A CA 2.106 54.053 52.037 -0.149 0.000 0.652 17 A CB -0.914 18.016 19.000 -0.116 0.000 0.808 17 A HN 0.487 nan 8.150 nan 0.000 0.449 18 T N -0.068 114.331 114.554 -0.258 0.000 2.732 18 T HA -0.139 4.209 4.350 -0.002 0.000 0.261 18 T C 2.075 176.506 174.700 -0.449 0.000 1.040 18 T CA 1.517 63.388 62.100 -0.381 0.000 1.145 18 T CB -0.268 68.276 68.868 -0.539 0.000 0.866 18 T HN 0.582 nan 8.240 nan 0.000 0.427 19 Q N 0.719 120.229 119.800 -0.483 0.000 2.062 19 Q HA -0.238 4.100 4.340 -0.002 0.000 0.209 19 Q C 2.394 178.270 176.000 -0.208 0.000 0.996 19 Q CA 1.816 57.264 55.803 -0.593 0.000 0.859 19 Q CB -0.256 28.162 28.738 -0.534 0.000 0.920 19 Q HN 0.630 nan 8.270 nan 0.000 0.415 20 E N 0.947 121.028 120.200 -0.197 0.000 2.038 20 E HA -0.259 4.089 4.350 -0.002 0.000 0.195 20 E C 1.869 178.299 176.600 -0.283 0.000 1.000 20 E CA 1.428 57.727 56.400 -0.169 0.000 0.803 20 E CB 0.118 29.724 29.700 -0.157 0.000 0.750 20 E HN 0.072 nan 8.360 nan 0.000 0.448 21 K N 0.383 120.553 120.400 -0.382 0.000 2.026 21 K HA -0.056 4.262 4.320 -0.002 0.000 0.208 21 K C 2.178 178.229 176.600 -0.914 0.000 1.048 21 K CA 1.039 56.921 56.287 -0.675 0.000 0.929 21 K CB -0.251 31.955 32.500 -0.489 0.000 0.713 21 K HN 0.148 nan 8.250 nan 0.000 0.439 22 L N 0.449 121.357 121.223 -0.525 0.000 2.013 22 L HA -0.260 4.078 4.340 -0.002 0.000 0.212 22 L C 2.299 178.750 176.870 -0.699 0.000 1.073 22 L CA 1.676 56.197 54.840 -0.532 0.000 0.753 22 L CB -0.601 41.265 42.059 -0.322 0.000 0.890 22 L HN 0.263 nan 8.230 nan 0.000 0.432 23 I N -0.335 120.043 120.570 -0.321 0.000 2.151 23 I HA -0.342 3.826 4.170 -0.002 0.000 0.243 23 I C 2.770 178.755 176.117 -0.219 0.000 1.080 23 I CA 1.370 62.565 61.300 -0.176 0.000 1.339 23 I CB -0.355 37.629 38.000 -0.026 0.000 1.039 23 I HN 0.360 nan 8.210 nan 0.000 0.409 24 E N 0.831 120.831 120.200 -0.333 0.000 2.070 24 E HA -0.244 4.104 4.350 -0.002 0.000 0.197 24 E C 2.200 178.649 176.600 -0.251 0.000 1.004 24 E CA 1.919 58.118 56.400 -0.335 0.000 0.805 24 E CB -0.085 29.316 29.700 -0.498 0.000 0.744 24 E HN 0.395 nan 8.360 nan 0.000 0.451 25 F N -0.214 119.611 119.950 -0.208 0.000 2.163 25 F HA -0.084 4.441 4.527 -0.002 0.000 0.297 25 F C 2.304 178.042 175.800 -0.104 0.000 1.094 25 F CA 0.538 58.431 58.000 -0.177 0.000 1.290 25 F CB -1.066 37.800 39.000 -0.222 0.000 1.017 25 F HN 0.016 nan 8.300 nan 0.000 0.483 26 F N 0.747 120.642 119.950 -0.091 0.000 2.171 26 F HA -0.028 4.498 4.527 -0.002 0.000 0.300 26 F C 2.637 178.338 175.800 -0.165 0.000 1.090 26 F CA 0.628 58.380 58.000 -0.413 0.000 1.293 26 F CB -1.848 36.822 39.000 -0.550 0.000 1.013 26 F HN 0.017 nan 8.300 nan 0.000 0.486 27 G N 0.357 109.224 108.800 0.111 0.000 2.553 27 G HA2 -0.396 3.562 3.960 -0.002 0.000 0.218 27 G HA3 -0.396 3.562 3.960 -0.002 0.000 0.218 27 G C 1.741 176.699 174.900 0.097 0.000 1.195 27 G CA 1.360 46.513 45.100 0.089 0.000 0.779 27 G HN 0.418 nan 8.290 nan 0.000 0.577 28 K N 0.200 120.660 120.400 0.099 0.000 2.113 28 K HA -0.003 4.316 4.320 -0.002 0.000 0.208 28 K C 2.430 179.100 176.600 0.117 0.000 1.047 28 K CA 1.128 57.477 56.287 0.104 0.000 0.928 28 K CB -0.327 32.244 32.500 0.119 0.000 0.716 28 K HN 0.382 nan 8.250 nan 0.000 0.446 29 L N 0.782 122.091 121.223 0.144 0.000 1.988 29 L HA -0.160 4.179 4.340 -0.002 0.000 0.207 29 L C 2.616 179.609 176.870 0.204 0.000 1.071 29 L CA 1.645 56.600 54.840 0.192 0.000 0.744 29 L CB -0.473 41.758 42.059 0.286 0.000 0.893 29 L HN 0.240 nan 8.230 nan 0.000 0.433 30 K N -0.141 120.397 120.400 0.231 0.000 2.089 30 K HA -0.294 4.024 4.320 -0.002 0.000 0.210 30 K C 2.088 178.762 176.600 0.123 0.000 1.048 30 K CA 1.798 58.204 56.287 0.199 0.000 0.926 30 K CB -0.131 32.489 32.500 0.200 0.000 0.714 30 K HN 0.258 nan 8.250 nan 0.000 0.448 31 Q N 0.207 120.069 119.800 0.103 0.000 2.364 31 Q HA -0.094 4.245 4.340 -0.002 0.000 0.209 31 Q C 0.880 176.920 176.000 0.067 0.000 0.977 31 Q CA 1.089 56.937 55.803 0.074 0.000 0.885 31 Q CB 0.335 29.111 28.738 0.064 0.000 0.941 31 Q HN 0.075 nan 8.270 nan 0.000 0.464 32 K N 0.439 120.887 120.400 0.079 0.000 2.387 32 K HA 0.011 4.330 4.320 -0.002 0.000 0.198 32 K C 0.058 176.694 176.600 0.060 0.000 1.022 32 K CA 0.908 57.234 56.287 0.066 0.000 1.128 32 K CB 0.700 33.242 32.500 0.070 0.000 0.853 32 K HN 0.279 nan 8.250 nan 0.000 0.523 33 D N -0.911 119.528 120.400 0.066 0.000 2.876 33 D HA -0.211 4.427 4.640 -0.002 0.000 0.196 33 D C -0.302 176.027 176.300 0.048 0.000 1.014 33 D CA 0.787 54.817 54.000 0.050 0.000 1.012 33 D CB -1.849 38.968 40.800 0.030 0.000 1.080 33 D HN 0.189 nan 8.370 nan 0.000 0.438 34 M N 0.320 119.967 119.600 0.078 0.000 2.227 34 M HA 0.214 4.693 4.480 -0.002 0.000 0.349 34 M C 0.419 176.770 176.300 0.084 0.000 1.443 34 M CA 0.575 55.920 55.300 0.076 0.000 1.110 34 M CB 0.374 33.060 32.600 0.144 0.000 1.773 34 M HN 0.038 nan 8.290 nan 0.000 0.463 35 N N 0.573 119.214 118.700 -0.097 0.000 2.170 35 N HA 0.095 4.833 4.740 -0.002 0.000 0.222 35 N C -0.719 174.365 175.510 -0.710 0.000 1.218 35 N CA -0.202 52.713 53.050 -0.224 0.000 0.889 35 N CB 0.899 39.323 38.487 -0.106 0.000 1.083 35 N HN 0.682 nan 8.380 nan 0.000 0.520 36 S N 0.137 115.405 115.700 -0.720 0.000 2.570 36 S HA 0.754 5.223 4.470 -0.002 0.000 0.270 36 S C -1.326 172.975 174.600 -0.499 0.000 1.149 36 S CA -0.879 56.815 58.200 -0.843 0.000 0.837 36 S CB 1.297 64.226 63.200 -0.452 0.000 1.124 36 S HN 0.087 nan 8.310 nan 0.000 0.465 37 M N 0.733 120.129 119.600 -0.340 0.000 2.465 37 M HA 0.602 5.080 4.480 -0.002 0.000 0.284 37 M C -1.776 174.495 176.300 -0.049 0.000 1.212 37 M CA -0.435 54.824 55.300 -0.068 0.000 0.910 37 M CB 1.967 34.643 32.600 0.127 0.000 1.725 37 M HN 0.476 nan 8.290 nan 0.000 0.477 38 T N 2.570 117.109 114.554 -0.027 0.000 2.772 38 T HA 0.567 4.915 4.350 -0.002 0.000 0.288 38 T C -0.521 174.178 174.700 -0.001 0.000 0.994 38 T CA -0.543 61.543 62.100 -0.022 0.000 0.951 38 T CB 1.294 70.140 68.868 -0.036 0.000 0.933 38 T HN 0.519 nan 8.240 nan 0.000 0.447 39 V N 4.960 124.882 119.914 0.013 0.000 2.350 39 V HA 0.376 4.495 4.120 -0.002 0.000 0.276 39 V C 0.027 176.121 176.094 0.001 0.000 1.028 39 V CA -0.911 61.399 62.300 0.018 0.000 0.860 39 V CB 0.994 32.849 31.823 0.052 0.000 0.990 39 V HN 0.658 nan 8.190 nan 0.000 0.453 40 L N 6.724 127.926 121.223 -0.035 0.000 2.350 40 L HA 0.592 4.930 4.340 -0.002 0.000 0.275 40 L C -0.208 176.634 176.870 -0.046 0.000 1.099 40 L CA 0.324 55.131 54.840 -0.056 0.000 0.808 40 L CB 1.635 43.605 42.059 -0.147 0.000 1.149 40 L HN 0.444 nan 8.230 nan 0.000 0.442 41 V N 6.556 126.451 119.914 -0.032 0.000 2.378 41 V HA 0.484 4.603 4.120 -0.002 0.000 0.288 41 V C -0.115 175.955 176.094 -0.040 0.000 1.016 41 V CA -0.515 61.769 62.300 -0.026 0.000 0.840 41 V CB 1.260 33.080 31.823 -0.006 0.000 0.994 41 V HN 0.611 nan 8.190 nan 0.000 0.431 42 L N 3.952 125.148 121.223 -0.046 0.000 2.370 42 L HA 1.041 5.380 4.340 -0.002 0.000 0.266 42 L C 0.356 177.134 176.870 -0.154 0.000 1.002 42 L CA -0.412 54.412 54.840 -0.027 0.000 0.818 42 L CB 2.459 44.552 42.059 0.056 0.000 1.325 42 L HN 0.803 nan 8.230 nan 0.000 0.418 43 G N 0.913 109.633 108.800 -0.134 0.000 2.368 43 G HA2 0.239 4.198 3.960 -0.002 0.000 0.293 43 G HA3 0.239 4.198 3.960 -0.002 0.000 0.293 43 G C -1.796 173.048 174.900 -0.094 0.000 1.467 43 G CA -0.876 44.050 45.100 -0.290 0.000 0.804 43 G HN 0.390 nan 8.290 nan 0.000 0.535 44 K N -0.350 120.003 120.400 -0.078 0.000 2.336 44 K HA 0.397 4.716 4.320 -0.002 0.000 0.262 44 K C 1.030 177.612 176.600 -0.031 0.000 0.992 44 K CA 0.404 56.681 56.287 -0.017 0.000 0.927 44 K CB 0.512 33.010 32.500 -0.003 0.000 0.956 44 K HN 0.653 nan 8.250 nan 0.000 0.495 45 G N -0.448 108.347 108.800 -0.009 0.000 2.365 45 G HA2 0.359 4.318 3.960 -0.002 0.000 0.249 45 G HA3 0.359 4.318 3.960 -0.002 0.000 0.249 45 G C 0.782 175.681 174.900 -0.001 0.000 1.288 45 G CA 0.244 45.344 45.100 0.000 0.000 0.887 45 G HN 0.751 nan 8.290 nan 0.000 0.524 46 G N -0.096 108.709 108.800 0.009 0.000 2.184 46 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.206 46 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.206 46 G C 1.053 175.965 174.900 0.019 0.000 0.995 46 G CA 0.626 45.741 45.100 0.025 0.000 0.651 46 G HN 1.896 nan 8.290 nan 0.000 0.511 47 V N -1.539 118.372 119.914 -0.006 0.000 3.623 47 V HA 0.584 4.702 4.120 -0.002 0.000 0.271 47 V C 1.804 177.921 176.094 0.037 0.000 1.248 47 V CA 1.194 63.482 62.300 -0.020 0.000 1.156 47 V CB -0.159 31.617 31.823 -0.079 0.000 0.870 47 V HN 2.195 nan 8.190 nan 0.000 0.453 48 G N 0.830 109.661 108.800 0.053 0.000 2.140 48 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.211 48 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.211 48 G C 0.564 175.483 174.900 0.032 0.000 1.013 48 G CA 0.480 45.616 45.100 0.060 0.000 0.705 48 G HN 0.521 nan 8.290 nan 0.000 0.508 49 K N 0.334 120.739 120.400 0.008 0.000 2.002 49 K HA -0.036 4.282 4.320 -0.002 0.000 0.209 49 K C 2.633 179.252 176.600 0.031 0.000 1.048 49 K CA 1.736 58.024 56.287 0.002 0.000 0.930 49 K CB -0.300 32.186 32.500 -0.022 0.000 0.714 49 K HN 0.300 nan 8.250 nan 0.000 0.438 50 S N 0.945 116.663 115.700 0.029 0.000 2.382 50 S HA -0.092 4.377 4.470 -0.002 0.000 0.228 50 S C 2.092 176.731 174.600 0.065 0.000 1.027 50 S CA 1.299 59.523 58.200 0.039 0.000 0.991 50 S CB -0.134 63.081 63.200 0.026 0.000 0.823 50 S HN 0.211 nan 8.310 nan 0.000 0.469 51 S N 1.260 117.002 115.700 0.069 0.000 2.402 51 S HA -0.069 4.400 4.470 -0.002 0.000 0.229 51 S C 2.071 176.762 174.600 0.150 0.000 1.021 51 S CA 1.246 59.502 58.200 0.093 0.000 0.974 51 S CB -0.546 62.696 63.200 0.070 0.000 0.800 51 S HN 0.573 nan 8.310 nan 0.000 0.484 52 T N 2.273 116.917 114.554 0.149 0.000 2.746 52 T HA -0.059 4.290 4.350 -0.002 0.000 0.267 52 T C 1.974 176.813 174.700 0.231 0.000 1.039 52 T CA 1.253 63.491 62.100 0.229 0.000 1.142 52 T CB -0.429 68.532 68.868 0.155 0.000 0.866 52 T HN 0.217 nan 8.240 nan 0.000 0.444 53 V N 2.759 122.768 119.914 0.158 0.000 2.295 53 V HA -0.190 3.929 4.120 -0.002 0.000 0.246 53 V C 2.398 178.591 176.094 0.165 0.000 1.049 53 V CA 1.534 63.921 62.300 0.145 0.000 1.024 53 V CB -0.701 31.177 31.823 0.092 0.000 0.648 53 V HN 0.446 nan 8.190 nan 0.000 0.447 54 N N 0.247 119.035 118.700 0.147 0.000 2.149 54 N HA -0.137 4.602 4.740 -0.002 0.000 0.188 54 N C 2.090 177.716 175.510 0.193 0.000 1.019 54 N CA 1.740 54.879 53.050 0.148 0.000 0.857 54 N CB -0.467 38.087 38.487 0.112 0.000 0.997 54 N HN 0.403 nan 8.380 nan 0.000 0.426 55 S N 0.889 116.727 115.700 0.230 0.000 2.355 55 S HA 0.081 4.550 4.470 -0.002 0.000 0.222 55 S C 2.083 176.849 174.600 0.276 0.000 1.031 55 S CA 0.489 58.841 58.200 0.253 0.000 0.993 55 S CB -0.151 63.274 63.200 0.375 0.000 0.859 55 S HN 0.219 nan 8.310 nan 0.000 0.453 56 L N 1.032 122.428 121.223 0.287 0.000 2.017 56 L HA -0.078 4.261 4.340 -0.002 0.000 0.208 56 L C 2.032 179.243 176.870 0.569 0.000 1.073 56 L CA 0.912 55.955 54.840 0.338 0.000 0.745 56 L CB -0.425 41.806 42.059 0.286 0.000 0.894 56 L HN 0.309 nan 8.230 nan 0.000 0.432 57 I N -0.104 120.737 120.570 0.451 0.000 2.830 57 I HA -0.088 4.080 4.170 -0.002 0.000 0.263 57 I C 1.846 178.281 176.117 0.530 0.000 1.230 57 I CA 1.344 62.954 61.300 0.517 0.000 1.480 57 I CB -1.536 36.614 38.000 0.250 0.000 1.095 57 I HN 0.505 nan 8.210 nan 0.000 0.455 58 G N 1.378 110.359 108.800 0.302 0.000 2.159 58 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.256 58 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.256 58 G C 0.095 174.947 174.900 -0.081 0.000 0.977 58 G CA 0.420 45.432 45.100 -0.147 0.000 0.652 58 G HN 0.504 nan 8.290 nan 0.000 0.531 59 E N -0.950 119.288 120.200 0.064 0.000 2.429 59 E HA 0.530 4.878 4.350 -0.002 0.000 0.276 59 E C -0.831 175.810 176.600 0.068 0.000 0.953 59 E CA -1.127 55.304 56.400 0.052 0.000 0.787 59 E CB 0.652 30.399 29.700 0.080 0.000 1.307 59 E HN -0.041 nan 8.360 nan 0.000 0.458 60 Q N 1.720 121.549 119.800 0.048 0.000 2.837 60 Q HA 0.070 4.409 4.340 -0.002 0.000 0.235 60 Q C 0.847 176.874 176.000 0.044 0.000 1.348 60 Q CA 0.118 55.949 55.803 0.046 0.000 0.990 60 Q CB 0.509 29.266 28.738 0.031 0.000 1.570 60 Q HN 0.610 nan 8.270 nan 0.000 0.575 61 V N -0.896 119.050 119.914 0.053 0.000 2.795 61 V HA 0.146 4.264 4.120 -0.002 0.000 0.243 61 V C 0.921 177.033 176.094 0.030 0.000 1.069 61 V CA 0.322 62.647 62.300 0.043 0.000 1.089 61 V CB 0.285 32.137 31.823 0.048 0.000 0.756 61 V HN 0.151 nan 8.190 nan 0.000 0.471 62 V N 0.187 120.121 119.914 0.032 0.000 3.093 62 V HA 0.491 4.610 4.120 -0.002 0.000 0.320 62 V C 0.280 176.384 176.094 0.016 0.000 1.093 62 V CA -1.064 61.246 62.300 0.018 0.000 1.016 62 V CB 1.584 33.416 31.823 0.015 0.000 1.096 62 V HN 0.370 nan 8.190 nan 0.000 0.452 63 R N 0.351 120.855 120.500 0.006 0.000 2.441 63 R HA 0.595 4.934 4.340 -0.002 0.000 0.284 63 R C -1.379 174.926 176.300 0.008 0.000 1.070 63 R CA -0.223 55.880 56.100 0.004 0.000 1.047 63 R CB 1.337 31.636 30.300 -0.003 0.000 1.016 63 R HN 0.555 nan 8.270 nan 0.000 0.477 64 V N 2.454 122.371 119.914 0.005 0.000 2.444 64 V HA 0.381 4.500 4.120 -0.002 0.000 0.294 64 V C -0.526 175.562 176.094 -0.010 0.000 1.022 64 V CA -0.385 61.920 62.300 0.008 0.000 0.850 64 V CB 1.615 33.447 31.823 0.016 0.000 0.992 64 V HN 0.810 nan 8.190 nan 0.000 0.426 65 S N 4.762 120.458 115.700 -0.006 0.000 2.562 65 S HA 0.560 5.029 4.470 -0.002 0.000 0.274 65 S C -1.742 172.862 174.600 0.006 0.000 1.160 65 S CA -0.734 57.445 58.200 -0.036 0.000 0.933 65 S CB 1.986 65.153 63.200 -0.055 0.000 1.100 65 S HN 0.577 nan 8.310 nan 0.000 0.468 66 P HA -0.045 nan 4.420 nan 0.000 0.218 66 P C 0.124 177.647 177.300 0.371 0.000 1.152 66 P CA 1.345 64.527 63.100 0.136 0.000 0.857 66 P CB -0.036 31.721 31.700 0.095 0.000 0.787 73 R N 2.942 123.403 120.500 -0.064 0.000 2.643 73 R HA 0.761 5.099 4.340 -0.002 0.000 0.269 73 R C -3.134 173.037 176.300 -0.216 0.000 1.037 73 R CA -1.514 54.524 56.100 -0.104 0.000 0.894 73 R CB 0.797 31.055 30.300 -0.070 0.000 1.238 73 R HN 0.134 nan 8.270 nan 0.000 0.459 74 P HA 0.157 nan 4.420 nan 0.000 0.267 74 P C -0.756 176.051 177.300 -0.823 0.000 1.200 74 P CA -0.330 62.438 63.100 -0.553 0.000 0.772 74 P CB 0.718 32.036 31.700 -0.637 0.000 0.855 75 V N 3.376 122.982 119.914 -0.513 0.000 2.823 75 V HA 0.512 4.630 4.120 -0.002 0.000 0.312 75 V C 0.081 176.126 176.094 -0.083 0.000 1.072 75 V CA -0.714 61.420 62.300 -0.277 0.000 0.937 75 V CB 2.117 33.865 31.823 -0.125 0.000 1.013 75 V HN 0.611 nan 8.190 nan 0.000 0.430 76 M N 3.639 123.306 119.600 0.112 0.000 2.535 76 M HA 0.784 5.262 4.480 -0.002 0.000 0.314 76 M C -1.948 174.391 176.300 0.064 0.000 1.153 76 M CA -0.585 54.806 55.300 0.151 0.000 0.924 76 M CB 2.131 34.895 32.600 0.273 0.000 1.710 76 M HN 0.434 nan 8.290 nan 0.000 0.451 77 V N 3.082 123.010 119.914 0.022 0.000 2.398 77 V HA 0.381 4.500 4.120 -0.002 0.000 0.282 77 V C -0.868 175.179 176.094 -0.078 0.000 1.014 77 V CA -0.570 61.718 62.300 -0.021 0.000 0.838 77 V CB 1.591 33.408 31.823 -0.011 0.000 1.018 77 V HN 0.919 nan 8.190 nan 0.000 0.432 78 S N 5.899 121.537 115.700 -0.103 0.000 2.462 78 S HA 0.719 5.188 4.470 -0.002 0.000 0.294 78 S C -0.342 174.109 174.600 -0.248 0.000 1.144 78 S CA -0.890 57.210 58.200 -0.168 0.000 1.088 78 S CB 1.293 64.415 63.200 -0.129 0.000 1.009 78 S HN 0.577 nan 8.310 nan 0.000 0.484 79 R N 1.338 121.583 120.500 -0.425 0.000 2.744 79 R HA 0.632 4.971 4.340 -0.002 0.000 0.279 79 R C -0.874 175.146 176.300 -0.466 0.000 0.977 79 R CA -0.629 55.130 56.100 -0.568 0.000 0.906 79 R CB 1.950 31.500 30.300 -1.251 0.000 1.197 79 R HN 0.500 nan 8.270 nan 0.000 0.463 80 T N 2.532 116.985 114.554 -0.168 0.000 2.863 80 T HA 0.610 4.958 4.350 -0.002 0.000 0.285 80 T C -0.749 174.058 174.700 0.178 0.000 1.009 80 T CA -0.501 61.585 62.100 -0.024 0.000 0.989 80 T CB 1.085 69.929 68.868 -0.039 0.000 1.004 80 T HN 0.269 nan 8.240 nan 0.000 0.455 81 M N 2.914 122.629 119.600 0.192 0.000 2.310 81 M HA 0.391 4.870 4.480 -0.002 0.000 0.242 81 M C 0.219 176.589 176.300 0.117 0.000 1.000 81 M CA 0.061 55.459 55.300 0.163 0.000 0.970 81 M CB 0.733 33.460 32.600 0.210 0.000 2.191 81 M HN 0.963 nan 8.290 nan 0.000 0.470 82 G N 2.838 111.676 108.800 0.064 0.000 2.272 82 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.280 82 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.280 82 G C 0.903 175.867 174.900 0.106 0.000 1.067 82 G CA 1.065 46.206 45.100 0.069 0.000 0.902 82 G HN 2.147 nan 8.290 nan 0.000 0.500 83 G N -2.047 106.802 108.800 0.082 0.000 2.159 83 G HA2 -0.068 3.890 3.960 -0.002 0.000 0.256 83 G HA3 -0.068 3.890 3.960 -0.002 0.000 0.256 83 G C 0.263 175.210 174.900 0.079 0.000 0.977 83 G CA 0.627 45.766 45.100 0.065 0.000 0.652 83 G HN 1.874 nan 8.290 nan 0.000 0.531 84 F N 1.719 121.630 119.950 -0.064 0.000 2.495 84 F HA 0.693 5.218 4.527 -0.002 0.000 0.327 84 F C -0.049 175.610 175.800 -0.235 0.000 1.103 84 F CA -0.426 57.478 58.000 -0.160 0.000 0.949 84 F CB 2.184 41.040 39.000 -0.239 0.000 1.142 84 F HN -0.030 nan 8.300 nan 0.000 0.457 85 T N 7.327 121.406 114.554 -0.792 0.000 2.833 85 T HA 0.404 4.752 4.350 -0.002 0.000 0.297 85 T C -0.498 173.879 174.700 -0.538 0.000 1.015 85 T CA -0.342 61.457 62.100 -0.503 0.000 0.963 85 T CB 0.811 69.446 68.868 -0.388 0.000 0.955 85 T HN 0.564 nan 8.240 nan 0.000 0.449 86 I N 4.436 124.839 120.570 -0.277 0.000 2.312 86 I HA 0.326 4.495 4.170 -0.002 0.000 0.291 86 I C -0.793 175.207 176.117 -0.194 0.000 1.031 86 I CA -0.671 60.545 61.300 -0.140 0.000 1.293 86 I CB 0.409 38.361 38.000 -0.081 0.000 1.403 86 I HN 0.632 nan 8.210 nan 0.000 0.484 87 N N 8.340 126.962 118.700 -0.130 0.000 2.392 87 N HA 0.575 5.314 4.740 -0.002 0.000 0.283 87 N C -1.264 174.226 175.510 -0.034 0.000 1.003 87 N CA -0.610 52.383 53.050 -0.095 0.000 0.892 87 N CB 1.913 40.347 38.487 -0.088 0.000 1.193 87 N HN 0.359 nan 8.380 nan 0.000 0.487 88 I N 2.014 122.577 120.570 -0.012 0.000 2.436 88 I HA 0.393 4.561 4.170 -0.002 0.000 0.289 88 I C -0.669 175.471 176.117 0.038 0.000 1.010 88 I CA -0.811 60.503 61.300 0.022 0.000 1.098 88 I CB 1.714 39.738 38.000 0.039 0.000 1.266 88 I HN 0.399 nan 8.210 nan 0.000 0.434 89 I N 4.795 125.395 120.570 0.049 0.000 2.306 89 I HA 0.193 4.361 4.170 -0.002 0.000 0.288 89 I C 0.004 176.130 176.117 0.014 0.000 1.036 89 I CA -0.379 60.962 61.300 0.068 0.000 1.221 89 I CB 0.809 38.890 38.000 0.136 0.000 1.385 89 I HN 0.495 nan 8.210 nan 0.000 0.472 90 D N 4.985 125.377 120.400 -0.013 0.000 2.372 90 D HA 0.243 4.881 4.640 -0.002 0.000 0.243 90 D C -0.100 176.155 176.300 -0.075 0.000 1.121 90 D CA 0.274 54.255 54.000 -0.032 0.000 0.898 90 D CB 1.201 41.986 40.800 -0.026 0.000 1.202 90 D HN 0.591 nan 8.370 nan 0.000 0.428 91 T N -0.213 114.308 114.554 -0.056 0.000 2.916 91 T HA 0.655 5.003 4.350 -0.002 0.000 0.292 91 T C -2.701 171.973 174.700 -0.044 0.000 1.055 91 T CA -1.678 60.387 62.100 -0.059 0.000 1.009 91 T CB 1.913 70.771 68.868 -0.016 0.000 1.118 91 T HN 0.184 nan 8.240 nan 0.000 0.497 92 P HA 0.290 nan 4.420 nan 0.000 0.271 92 P C 0.664 177.964 177.300 -0.001 0.000 1.218 92 P CA -0.004 63.085 63.100 -0.019 0.000 0.780 92 P CB 0.276 31.967 31.700 -0.016 0.000 0.901 93 G N 1.604 110.406 108.800 0.003 0.000 2.630 93 G HA2 0.107 4.065 3.960 -0.002 0.000 0.236 93 G HA3 0.107 4.065 3.960 -0.002 0.000 0.236 93 G C 0.739 175.650 174.900 0.018 0.000 1.248 93 G CA -0.517 44.587 45.100 0.006 0.000 0.844 93 G HN 0.529 nan 8.290 nan 0.000 0.588 94 L N 0.668 121.907 121.223 0.025 0.000 2.685 94 L HA 0.230 4.568 4.340 -0.002 0.000 0.233 94 L C -0.102 176.776 176.870 0.013 0.000 1.173 94 L CA -0.047 54.812 54.840 0.032 0.000 0.961 94 L CB 0.083 42.185 42.059 0.071 0.000 1.217 94 L HN 0.104 nan 8.230 nan 0.000 0.478 95 V N 0.055 119.977 119.914 0.013 0.000 2.577 95 V HA 0.235 4.353 4.120 -0.002 0.000 0.303 95 V C -0.575 175.532 176.094 0.021 0.000 1.042 95 V CA -0.505 61.802 62.300 0.012 0.000 0.872 95 V CB 2.478 34.304 31.823 0.005 0.000 0.998 95 V HN 0.111 nan 8.190 nan 0.000 0.423 96 E N 3.946 124.170 120.200 0.039 0.000 2.546 96 E HA 0.636 4.985 4.350 -0.002 0.000 0.227 96 E C 0.112 176.763 176.600 0.085 0.000 1.009 96 E CA -0.258 56.174 56.400 0.054 0.000 0.813 96 E CB 0.923 30.659 29.700 0.060 0.000 1.269 96 E HN 0.881 nan 8.360 nan 0.000 0.432 97 A N 2.222 125.071 122.820 0.048 0.000 2.483 97 A HA 0.437 4.756 4.320 -0.002 0.000 0.238 97 A C 1.047 178.687 177.584 0.094 0.000 1.070 97 A CA 0.343 52.394 52.037 0.023 0.000 0.770 97 A CB 0.522 19.504 19.000 -0.029 0.000 1.008 97 A HN 0.703 nan 8.150 nan 0.000 0.497 98 G N 0.369 109.194 108.800 0.042 0.000 3.707 98 G HA2 0.485 4.443 3.960 -0.002 0.000 0.286 98 G HA3 0.485 4.443 3.960 -0.002 0.000 0.286 98 G C -0.414 174.162 174.900 -0.540 0.000 1.112 98 G CA -0.003 44.919 45.100 -0.298 0.000 0.861 98 G HN 0.529 nan 8.290 nan 0.000 0.534 99 Y N -1.470 118.827 120.300 -0.006 0.000 2.633 99 Y HA 0.500 5.049 4.550 -0.001 0.000 0.339 99 Y C 0.275 176.150 175.900 -0.043 0.000 1.045 99 Y CA -1.371 56.722 58.100 -0.011 0.000 1.098 99 Y CB 1.275 39.738 38.460 0.005 0.000 1.296 99 Y HN -0.169 nan 8.280 nan 0.000 0.494 100 V N 2.030 121.990 119.914 0.078 0.000 2.540 100 V HA -0.079 4.039 4.120 -0.002 0.000 0.297 100 V C 0.214 176.194 176.094 -0.190 0.000 1.024 100 V CA -0.155 62.081 62.300 -0.106 0.000 1.105 100 V CB 0.004 31.683 31.823 -0.241 0.000 0.938 100 V HN 0.667 nan 8.190 nan 0.000 0.482 101 N N 4.379 123.008 118.700 -0.118 0.000 2.605 101 N HA 0.048 4.786 4.740 -0.002 0.000 0.258 101 N C 1.048 176.506 175.510 -0.086 0.000 1.156 101 N CA 0.004 53.016 53.050 -0.063 0.000 1.008 101 N CB 0.040 38.525 38.487 -0.002 0.000 1.354 101 N HN 0.607 nan 8.380 nan 0.000 0.509 102 H N 1.626 120.728 119.070 0.053 0.000 2.518 102 H HA -0.070 4.485 4.556 -0.002 0.000 0.289 102 H C 0.907 176.253 175.328 0.031 0.000 1.051 102 H CA 1.037 57.109 56.048 0.041 0.000 1.280 102 H CB 0.552 30.331 29.762 0.029 0.000 1.380 102 H HN 0.663 nan 8.280 nan 0.000 0.566 103 Q N 0.245 120.121 119.800 0.126 0.000 1.994 103 Q HA 0.003 4.342 4.340 -0.002 0.000 0.198 103 Q C 2.692 178.729 176.000 0.063 0.000 0.976 103 Q CA 1.156 57.008 55.803 0.081 0.000 0.828 103 Q CB -0.061 28.712 28.738 0.057 0.000 0.894 103 Q HN 0.377 nan 8.270 nan 0.000 0.432 104 A N 0.840 123.690 122.820 0.050 0.000 1.948 104 A HA -0.197 4.122 4.320 -0.002 0.000 0.220 104 A C 1.965 179.586 177.584 0.062 0.000 1.177 104 A CA 1.378 53.440 52.037 0.042 0.000 0.636 104 A CB -0.647 18.372 19.000 0.030 0.000 0.815 104 A HN 0.370 nan 8.150 nan 0.000 0.449 105 L N 0.260 121.527 121.223 0.074 0.000 2.551 105 L HA -0.013 4.326 4.340 -0.002 0.000 0.228 105 L C 1.848 178.770 176.870 0.087 0.000 1.153 105 L CA 2.195 57.097 54.840 0.105 0.000 0.851 105 L CB -0.411 41.714 42.059 0.109 0.000 0.959 105 L HN 0.706 nan 8.230 nan 0.000 0.451 106 E N -2.659 117.582 120.200 0.068 0.000 2.541 106 E HA -0.039 4.310 4.350 -0.002 0.000 0.219 106 E C 1.804 178.431 176.600 0.045 0.000 0.922 106 E CA -0.057 56.362 56.400 0.033 0.000 1.095 106 E CB -0.516 29.195 29.700 0.018 0.000 1.112 106 E HN 0.272 nan 8.360 nan 0.000 0.516 107 L N 1.802 123.058 121.223 0.055 0.000 2.042 107 L HA -0.112 4.227 4.340 -0.002 0.000 0.210 107 L C 2.144 179.070 176.870 0.093 0.000 1.076 107 L CA 1.681 56.558 54.840 0.061 0.000 0.749 107 L CB -0.336 41.746 42.059 0.039 0.000 0.893 107 L HN 0.206 nan 8.230 nan 0.000 0.432 108 I N -0.708 119.925 120.570 0.104 0.000 2.142 108 I HA -0.357 3.812 4.170 -0.002 0.000 0.240 108 I C 2.558 178.813 176.117 0.230 0.000 1.078 108 I CA 1.708 63.109 61.300 0.169 0.000 1.343 108 I CB -0.412 37.712 38.000 0.207 0.000 1.046 108 I HN 0.242 nan 8.210 nan 0.000 0.405 109 K N 0.954 121.443 120.400 0.148 0.000 2.074 109 K HA -0.195 4.124 4.320 -0.002 0.000 0.209 109 K C 2.115 178.751 176.600 0.060 0.000 1.048 109 K CA 1.700 58.011 56.287 0.040 0.000 0.926 109 K CB -0.511 31.883 32.500 -0.176 0.000 0.713 109 K HN 0.427 nan 8.250 nan 0.000 0.444 110 G N 0.565 109.408 108.800 0.070 0.000 2.529 110 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.219 110 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.219 110 G C 1.295 176.264 174.900 0.115 0.000 1.177 110 G CA 0.992 46.137 45.100 0.075 0.000 0.773 110 G HN 0.418 nan 8.290 nan 0.000 0.573 111 F N 0.647 120.605 119.950 0.014 0.000 2.408 111 F HA 0.169 4.695 4.527 -0.003 0.000 0.300 111 F C 2.145 177.950 175.800 0.009 0.000 1.090 111 F CA 0.781 58.788 58.000 0.011 0.000 1.427 111 F CB 0.171 39.183 39.000 0.020 0.000 1.070 111 F HN 0.041 nan 8.300 nan 0.000 0.549 112 L N -1.081 120.211 121.223 0.114 0.000 2.556 112 L HA 0.164 4.502 4.340 -0.002 0.000 0.226 112 L C 0.780 177.617 176.870 -0.056 0.000 1.089 112 L CA -0.194 54.677 54.840 0.051 0.000 0.864 112 L CB 0.135 42.319 42.059 0.208 0.000 1.067 112 L HN -0.235 nan 8.230 nan 0.000 0.477 113 V N 2.638 122.517 119.914 -0.059 0.000 2.644 113 V HA -0.100 4.018 4.120 -0.002 0.000 0.305 113 V C 0.783 176.775 176.094 -0.170 0.000 1.053 113 V CA 0.864 63.102 62.300 -0.103 0.000 1.186 113 V CB 0.112 31.898 31.823 -0.062 0.000 0.895 113 V HN 0.767 nan 8.190 nan 0.000 0.490 114 N N 3.219 121.763 118.700 -0.261 0.000 2.965 114 N HA -0.153 4.585 4.740 -0.002 0.000 0.232 114 N C 0.193 175.479 175.510 -0.374 0.000 0.913 114 N CA 1.487 54.361 53.050 -0.292 0.000 0.981 114 N CB -0.644 37.777 38.487 -0.110 0.000 1.077 114 N HN 0.833 nan 8.380 nan 0.000 0.589 115 R N 0.691 120.980 120.500 -0.353 0.000 2.532 115 R HA 0.496 4.835 4.340 -0.002 0.000 0.272 115 R C -0.017 176.132 176.300 -0.253 0.000 1.032 115 R CA -0.168 55.788 56.100 -0.242 0.000 1.089 115 R CB 0.667 30.870 30.300 -0.162 0.000 1.098 115 R HN -0.113 nan 8.270 nan 0.000 0.526 116 T N 2.517 117.025 114.554 -0.077 0.000 2.758 116 T HA 0.394 4.743 4.350 -0.002 0.000 0.285 116 T C 0.263 174.956 174.700 -0.012 0.000 0.981 116 T CA -0.480 61.633 62.100 0.022 0.000 0.965 116 T CB 0.588 69.514 68.868 0.097 0.000 0.927 116 T HN 0.311 nan 8.240 nan 0.000 0.448 117 I N 3.252 123.813 120.570 -0.014 0.000 2.304 117 I HA 0.229 4.398 4.170 -0.002 0.000 0.291 117 I C 0.840 176.943 176.117 -0.023 0.000 1.018 117 I CA -0.394 60.885 61.300 -0.036 0.000 1.260 117 I CB 1.259 39.208 38.000 -0.085 0.000 1.390 117 I HN 0.646 nan 8.210 nan 0.000 0.475 118 D N 4.715 125.107 120.400 -0.012 0.000 2.216 118 D HA 0.078 4.717 4.640 -0.002 0.000 0.208 118 D C 0.322 176.622 176.300 -0.001 0.000 0.960 118 D CA 1.276 55.279 54.000 0.004 0.000 0.861 118 D CB 0.741 41.556 40.800 0.025 0.000 0.985 118 D HN 0.192 nan 8.370 nan 0.000 0.493 119 V N 1.163 121.073 119.914 -0.007 0.000 2.876 119 V HA 0.374 4.493 4.120 -0.002 0.000 0.312 119 V C -0.820 175.247 176.094 -0.045 0.000 1.085 119 V CA -1.018 61.276 62.300 -0.010 0.000 0.945 119 V CB 2.876 34.713 31.823 0.024 0.000 1.017 119 V HN -0.085 nan 8.190 nan 0.000 0.428 120 L N 4.235 125.427 121.223 -0.052 0.000 2.333 120 L HA 0.617 4.955 4.340 -0.002 0.000 0.280 120 L C -0.878 175.999 176.870 0.013 0.000 1.004 120 L CA -0.079 54.719 54.840 -0.070 0.000 0.820 120 L CB 1.363 43.324 42.059 -0.163 0.000 1.247 120 L HN 0.579 nan 8.230 nan 0.000 0.416 121 L N 5.972 127.208 121.223 0.022 0.000 2.259 121 L HA 0.267 4.606 4.340 -0.002 0.000 0.288 121 L C -1.003 175.906 176.870 0.065 0.000 1.051 121 L CA -0.561 54.309 54.840 0.051 0.000 0.824 121 L CB 0.380 42.462 42.059 0.039 0.000 1.206 121 L HN 0.597 nan 8.230 nan 0.000 0.429 122 Y N 4.272 124.596 120.300 0.041 0.000 2.539 122 Y HA 0.276 4.824 4.550 -0.003 0.000 0.352 122 Y C -0.140 175.788 175.900 0.046 0.000 1.004 122 Y CA -0.255 57.890 58.100 0.075 0.000 1.278 122 Y CB 0.678 39.257 38.460 0.197 0.000 1.136 122 Y HN 0.226 nan 8.280 nan 0.000 0.528 123 V N 7.024 126.626 119.914 -0.519 0.000 2.394 123 V HA 0.328 4.447 4.120 -0.002 0.000 0.282 123 V C -0.161 175.692 176.094 -0.401 0.000 1.031 123 V CA -0.472 61.639 62.300 -0.315 0.000 0.881 123 V CB 1.333 33.052 31.823 -0.174 0.000 0.982 123 V HN 0.742 nan 8.190 nan 0.000 0.451 124 D N 2.683 122.964 120.400 -0.198 0.000 2.610 124 D HA 0.464 5.102 4.640 -0.002 0.000 0.271 124 D C -0.602 175.652 176.300 -0.077 0.000 1.174 124 D CA -0.808 53.116 54.000 -0.127 0.000 0.949 124 D CB 2.538 43.311 40.800 -0.046 0.000 1.430 124 D HN 0.371 nan 8.370 nan 0.000 0.467 125 R N 0.758 121.206 120.500 -0.087 0.000 2.459 125 R HA 0.256 4.594 4.340 -0.002 0.000 0.281 125 R C 1.019 177.276 176.300 -0.071 0.000 1.050 125 R CA -0.492 55.542 56.100 -0.109 0.000 1.055 125 R CB 1.353 31.493 30.300 -0.267 0.000 1.045 125 R HN 0.258 nan 8.270 nan 0.000 0.495 126 L N 1.988 123.201 121.223 -0.017 0.000 2.131 126 L HA -0.050 4.288 4.340 -0.002 0.000 0.206 126 L C 0.902 177.730 176.870 -0.071 0.000 1.087 126 L CA 1.633 56.511 54.840 0.063 0.000 0.767 126 L CB -0.108 42.091 42.059 0.233 0.000 0.917 126 L HN 0.678 nan 8.230 nan 0.000 0.441 127 D N 0.059 120.223 120.400 -0.393 0.000 2.856 127 D HA 0.061 4.700 4.640 -0.002 0.000 0.242 127 D C -0.314 175.717 176.300 -0.449 0.000 1.226 127 D CA 0.055 53.463 54.000 -0.987 0.000 0.855 127 D CB -0.495 39.690 40.800 -1.026 0.000 1.065 127 D HN 0.115 nan 8.370 nan 0.000 0.462 128 V N 0.734 120.579 119.914 -0.116 0.000 2.656 128 V HA 0.147 4.265 4.120 -0.002 0.000 0.307 128 V C -0.250 175.904 176.094 0.100 0.000 1.051 128 V CA -0.875 61.440 62.300 0.025 0.000 0.893 128 V CB 1.899 33.694 31.823 -0.045 0.000 0.999 128 V HN 0.023 nan 8.190 nan 0.000 0.426 129 Y N 3.782 124.127 120.300 0.076 0.000 2.461 129 Y HA 0.320 4.868 4.550 -0.003 0.000 0.277 129 Y C 1.061 176.944 175.900 -0.029 0.000 1.182 129 Y CA -0.162 57.981 58.100 0.071 0.000 1.276 129 Y CB 0.258 38.788 38.460 0.117 0.000 1.087 129 Y HN 0.631 nan 8.280 nan 0.000 0.519 130 R N -1.529 118.997 120.500 0.043 0.000 2.739 130 R HA 0.551 4.890 4.340 -0.002 0.000 0.266 130 R C -1.857 174.428 176.300 -0.026 0.000 1.044 130 R CA -0.969 55.130 56.100 -0.001 0.000 0.885 130 R CB 0.670 30.988 30.300 0.030 0.000 1.260 130 R HN -0.133 nan 8.270 nan 0.000 0.477 131 V N -0.808 119.081 119.914 -0.041 0.000 2.713 131 V HA 0.752 4.870 4.120 -0.002 0.000 0.307 131 V C -0.636 175.437 176.094 -0.036 0.000 1.052 131 V CA -0.410 61.866 62.300 -0.040 0.000 0.967 131 V CB 1.388 33.179 31.823 -0.052 0.000 1.019 131 V HN 1.002 nan 8.190 nan 0.000 0.459 132 D N 0.806 121.184 120.400 -0.036 0.000 2.732 132 D HA 0.352 4.991 4.640 -0.002 0.000 0.292 132 D C 0.656 176.931 176.300 -0.041 0.000 1.135 132 D CA -0.477 53.500 54.000 -0.039 0.000 1.071 132 D CB 1.382 42.156 40.800 -0.043 0.000 1.457 132 D HN 0.478 nan 8.370 nan 0.000 0.547 133 E N -0.614 119.560 120.200 -0.043 0.000 2.110 133 E HA -0.112 4.236 4.350 -0.002 0.000 0.193 133 E C 1.774 178.354 176.600 -0.034 0.000 0.988 133 E CA 0.856 57.234 56.400 -0.036 0.000 0.804 133 E CB -0.376 29.306 29.700 -0.029 0.000 0.745 133 E HN 0.429 nan 8.360 nan 0.000 0.458 134 L N 0.887 122.077 121.223 -0.055 0.000 2.127 134 L HA -0.183 4.155 4.340 -0.002 0.000 0.211 134 L C 1.455 178.320 176.870 -0.009 0.000 1.089 134 L CA 2.070 56.880 54.840 -0.051 0.000 0.757 134 L CB -0.505 41.498 42.059 -0.092 0.000 0.899 134 L HN 0.131 nan 8.230 nan 0.000 0.434 135 D N -0.612 119.784 120.400 -0.007 0.000 2.144 135 D HA -0.198 4.440 4.640 -0.002 0.000 0.200 135 D C 1.995 178.295 176.300 -0.000 0.000 0.978 135 D CA 1.119 55.130 54.000 0.019 0.000 0.833 135 D CB 0.153 40.956 40.800 0.006 0.000 0.961 135 D HN 0.447 nan 8.370 nan 0.000 0.470 136 K N 0.445 120.830 120.400 -0.025 0.000 2.076 136 K HA -0.107 4.211 4.320 -0.002 0.000 0.204 136 K C 2.058 178.656 176.600 -0.003 0.000 1.051 136 K CA 0.663 56.925 56.287 -0.042 0.000 0.949 136 K CB 0.271 32.741 32.500 -0.050 0.000 0.726 136 K HN -0.134 nan 8.250 nan 0.000 0.443 137 Q N 0.516 120.327 119.800 0.018 0.000 2.112 137 Q HA -0.153 4.185 4.340 -0.002 0.000 0.206 137 Q C 2.164 178.206 176.000 0.070 0.000 0.987 137 Q CA 1.289 57.123 55.803 0.051 0.000 0.858 137 Q CB -0.564 28.210 28.738 0.059 0.000 0.905 137 Q HN 0.178 nan 8.270 nan 0.000 0.420 138 V N -0.019 119.938 119.914 0.071 0.000 2.358 138 V HA -0.169 3.950 4.120 -0.002 0.000 0.246 138 V C 2.393 178.581 176.094 0.157 0.000 1.047 138 V CA 1.222 63.594 62.300 0.119 0.000 1.035 138 V CB -0.499 31.422 31.823 0.164 0.000 0.658 138 V HN 0.104 nan 8.190 nan 0.000 0.452 139 V N -0.235 119.732 119.914 0.087 0.000 2.515 139 V HA -0.194 3.925 4.120 -0.002 0.000 0.250 139 V C 2.102 178.315 176.094 0.199 0.000 1.058 139 V CA 1.835 64.189 62.300 0.089 0.000 1.064 139 V CB -0.389 31.308 31.823 -0.209 0.000 0.675 139 V HN 0.451 nan 8.190 nan 0.000 0.461 140 I N 0.411 121.055 120.570 0.123 0.000 2.286 140 I HA -0.146 4.022 4.170 -0.002 0.000 0.245 140 I C 2.589 178.813 176.117 0.179 0.000 1.104 140 I CA 1.347 62.730 61.300 0.140 0.000 1.397 140 I CB -0.505 37.551 38.000 0.094 0.000 1.072 140 I HN 0.241 nan 8.210 nan 0.000 0.417 141 A N 0.710 123.637 122.820 0.179 0.000 1.972 141 A HA -0.129 4.190 4.320 -0.002 0.000 0.219 141 A C 2.268 179.980 177.584 0.213 0.000 1.169 141 A CA 1.409 53.563 52.037 0.195 0.000 0.635 141 A CB -0.751 18.338 19.000 0.148 0.000 0.810 141 A HN 0.410 nan 8.150 nan 0.000 0.446 142 I N -0.637 120.093 120.570 0.268 0.000 2.406 142 I HA -0.158 4.011 4.170 -0.002 0.000 0.249 142 I C 2.457 178.751 176.117 0.295 0.000 1.122 142 I CA 1.521 63.012 61.300 0.317 0.000 1.431 142 I CB -0.455 37.716 38.000 0.286 0.000 1.087 142 I HN 0.235 nan 8.210 nan 0.000 0.424 143 T N 0.079 114.833 114.554 0.333 0.000 2.737 143 T HA -0.197 4.151 4.350 -0.002 0.000 0.265 143 T C 1.856 176.657 174.700 0.169 0.000 1.038 143 T CA 1.210 63.491 62.100 0.300 0.000 1.144 143 T CB -0.307 68.788 68.868 0.379 0.000 0.866 143 T HN 0.364 nan 8.240 nan 0.000 0.434 144 Q N 0.373 120.257 119.800 0.139 0.000 2.181 144 Q HA -0.098 4.240 4.340 -0.002 0.000 0.205 144 Q C 2.482 178.486 176.000 0.006 0.000 0.980 144 Q CA 1.504 57.350 55.803 0.073 0.000 0.862 144 Q CB -0.307 28.476 28.738 0.076 0.000 0.905 144 Q HN 0.444 nan 8.270 nan 0.000 0.429 145 T N -0.416 114.122 114.554 -0.026 0.000 2.814 145 T HA -0.015 4.334 4.350 -0.002 0.000 0.254 145 T C 1.025 175.432 174.700 -0.488 0.000 1.037 145 T CA 0.970 62.906 62.100 -0.273 0.000 1.143 145 T CB -0.048 68.603 68.868 -0.362 0.000 0.866 145 T HN 0.182 nan 8.240 nan 0.000 0.431 146 F N 0.729 120.666 119.950 -0.022 0.000 2.717 146 F HA 0.477 5.004 4.527 -0.001 0.000 0.295 146 F C 1.429 177.197 175.800 -0.052 0.000 1.117 146 F CA 0.085 58.051 58.000 -0.057 0.000 1.361 146 F CB 0.278 39.207 39.000 -0.119 0.000 1.112 146 F HN 0.311 nan 8.300 nan 0.000 0.594 147 G N 0.837 109.704 108.800 0.113 0.000 2.712 147 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.686 147 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.686 147 G C 0.395 175.352 174.900 0.095 0.000 1.181 147 G CA -0.367 44.788 45.100 0.091 0.000 0.762 147 G HN 0.135 nan 8.290 nan 0.000 0.641 148 K N 0.153 120.649 120.400 0.161 0.000 2.227 148 K HA -0.285 4.033 4.320 -0.002 0.000 0.208 148 K C 2.106 178.822 176.600 0.193 0.000 1.045 148 K CA 2.592 59.031 56.287 0.253 0.000 0.931 148 K CB -0.045 32.569 32.500 0.191 0.000 0.721 148 K HN 0.575 nan 8.250 nan 0.000 0.469 149 E N 0.318 120.569 120.200 0.085 0.000 2.268 149 E HA -0.111 4.238 4.350 -0.002 0.000 0.195 149 E C 1.619 178.212 176.600 -0.013 0.000 0.995 149 E CA 0.613 57.044 56.400 0.052 0.000 0.836 149 E CB -0.031 29.694 29.700 0.041 0.000 0.763 149 E HN 0.398 nan 8.360 nan 0.000 0.491 150 I N -0.779 119.702 120.570 -0.148 0.000 2.676 150 I HA -0.177 3.991 4.170 -0.002 0.000 0.259 150 I C 0.905 176.831 176.117 -0.318 0.000 1.194 150 I CA 0.890 61.995 61.300 -0.325 0.000 1.473 150 I CB 0.109 37.797 38.000 -0.521 0.000 1.096 150 I HN 0.209 nan 8.210 nan 0.000 0.443 151 W N -0.945 120.365 121.300 0.017 0.000 2.905 151 W HA -0.001 4.657 4.660 -0.003 0.000 0.251 151 W C 2.290 178.791 176.519 -0.030 0.000 1.305 151 W CA -0.176 57.171 57.345 0.002 0.000 1.465 151 W CB -0.418 29.066 29.460 0.041 0.000 1.122 151 W HN 0.162 nan 8.180 nan 0.000 0.659 152 C N 0.401 119.784 119.300 0.138 0.000 2.576 152 C HA 0.084 4.543 4.460 -0.002 0.000 0.267 152 C C 1.713 176.719 174.990 0.025 0.000 1.364 152 C CA 0.412 59.464 59.018 0.057 0.000 1.723 152 C CB -0.815 26.953 27.740 0.047 0.000 1.778 152 C HN 0.081 nan 8.230 nan 0.000 0.572 153 K N 0.438 120.848 120.400 0.016 0.000 2.536 153 K HA 0.187 4.505 4.320 -0.002 0.000 0.203 153 K C -0.114 176.483 176.600 -0.004 0.000 1.063 153 K CA 0.238 56.521 56.287 -0.007 0.000 1.063 153 K CB 0.744 33.222 32.500 -0.037 0.000 0.843 153 K HN 0.280 nan 8.250 nan 0.000 0.521 154 T N 1.052 115.631 114.554 0.041 0.000 2.888 154 T HA 0.575 4.923 4.350 -0.002 0.000 0.284 154 T C -0.287 174.466 174.700 0.087 0.000 1.017 154 T CA -0.421 61.732 62.100 0.087 0.000 1.022 154 T CB 1.721 70.732 68.868 0.239 0.000 1.013 154 T HN -0.036 nan 8.240 nan 0.000 0.465 155 L N 2.698 123.976 121.223 0.092 0.000 2.365 155 L HA 0.551 4.890 4.340 -0.002 0.000 0.273 155 L C -0.938 176.001 176.870 0.114 0.000 1.000 155 L CA -1.181 53.702 54.840 0.072 0.000 0.819 155 L CB 1.923 44.009 42.059 0.045 0.000 1.284 155 L HN 0.393 nan 8.230 nan 0.000 0.418 156 L N 4.483 125.758 121.223 0.086 0.000 2.261 156 L HA 0.375 4.713 4.340 -0.002 0.000 0.289 156 L C -0.556 176.303 176.870 -0.018 0.000 1.059 156 L CA 0.040 54.938 54.840 0.097 0.000 0.816 156 L CB 1.185 43.289 42.059 0.074 0.000 1.191 156 L HN 0.229 nan 8.230 nan 0.000 0.431 157 V N 7.017 126.922 119.914 -0.015 0.000 2.383 157 V HA 0.348 4.466 4.120 -0.002 0.000 0.275 157 V C 0.158 176.183 176.094 -0.116 0.000 1.036 157 V CA -0.511 61.742 62.300 -0.079 0.000 0.889 157 V CB 1.323 33.128 31.823 -0.029 0.000 0.985 157 V HN 0.547 nan 8.190 nan 0.000 0.459 158 L N 5.824 126.933 121.223 -0.190 0.000 2.294 158 L HA 0.453 4.792 4.340 -0.002 0.000 0.283 158 L C 0.719 177.561 176.870 -0.047 0.000 1.015 158 L CA -0.317 54.449 54.840 -0.124 0.000 0.831 158 L CB 1.776 43.729 42.059 -0.177 0.000 1.217 158 L HN 0.787 nan 8.230 nan 0.000 0.420 159 T N -1.951 112.598 114.554 -0.008 0.000 2.788 159 T HA 0.242 4.590 4.350 -0.002 0.000 0.280 159 T C 0.679 175.494 174.700 0.191 0.000 0.984 159 T CA -0.296 61.820 62.100 0.027 0.000 0.972 159 T CB 0.695 69.623 68.868 0.100 0.000 1.039 159 T HN 0.756 nan 8.240 nan 0.000 0.530 160 H N -1.278 117.757 119.070 -0.058 0.000 2.903 160 H HA -0.210 4.345 4.556 -0.002 0.000 0.285 160 H C 1.495 176.880 175.328 0.094 0.000 1.231 160 H CA 0.278 56.329 56.048 0.005 0.000 1.135 160 H CB -1.646 28.104 29.762 -0.019 0.000 1.328 160 H HN 0.871 nan 8.280 nan 0.000 0.388 161 A N 0.789 123.694 122.820 0.141 0.000 2.076 161 A HA -0.229 4.090 4.320 -0.002 0.000 0.220 161 A C 2.217 179.951 177.584 0.250 0.000 1.160 161 A CA 1.925 54.104 52.037 0.237 0.000 0.653 161 A CB -0.361 18.718 19.000 0.131 0.000 0.801 161 A HN 0.621 nan 8.150 nan 0.000 0.455 162 Q N -1.192 118.688 119.800 0.134 0.000 2.451 162 Q HA 0.053 4.392 4.340 -0.002 0.000 0.206 162 Q C 0.522 176.598 176.000 0.127 0.000 0.947 162 Q CA -0.349 55.491 55.803 0.062 0.000 0.937 162 Q CB -0.323 28.425 28.738 0.017 0.000 1.025 162 Q HN 0.603 nan 8.270 nan 0.000 0.511 163 F N 0.809 120.811 119.950 0.086 0.000 2.629 163 F HA 0.072 4.598 4.527 -0.002 0.000 0.377 163 F C -0.455 175.385 175.800 0.066 0.000 1.101 163 F CA 0.222 58.257 58.000 0.057 0.000 1.301 163 F CB 0.848 39.867 39.000 0.033 0.000 1.062 163 F HN -0.194 nan 8.300 nan 0.000 0.583 164 S N 7.895 123.225 115.700 -0.617 0.000 2.461 164 S HA 0.403 4.872 4.470 -0.002 0.000 0.322 164 S C -2.404 171.627 174.600 -0.948 0.000 1.063 164 S CA -1.549 56.273 58.200 -0.630 0.000 1.120 164 S CB 0.259 63.297 63.200 -0.270 0.000 0.968 164 S HN 0.531 nan 8.310 nan 0.000 0.467 165 P HA 0.279 nan 4.420 nan 0.000 0.268 165 P C -2.759 174.424 177.300 -0.195 0.000 1.205 165 P CA -1.266 61.435 63.100 -0.666 0.000 0.771 165 P CB -0.428 31.031 31.700 -0.402 0.000 0.858 166 P HA 0.278 nan 4.420 nan 0.000 0.282 166 P C -0.613 176.727 177.300 0.067 0.000 1.249 166 P CA 0.228 63.343 63.100 0.024 0.000 0.806 166 P CB 0.373 32.099 31.700 0.044 0.000 0.984 167 D N -0.555 119.869 120.400 0.039 0.000 3.149 167 D HA -0.082 4.556 4.640 -0.002 0.000 0.210 167 D C -0.768 175.563 176.300 0.052 0.000 1.041 167 D CA 0.431 54.459 54.000 0.046 0.000 0.929 167 D CB -1.787 39.045 40.800 0.054 0.000 1.064 167 D HN 0.713 nan 8.370 nan 0.000 0.448 168 E N 0.895 121.123 120.200 0.047 0.000 3.386 168 E HA 0.328 4.677 4.350 -0.002 0.000 0.236 168 E C 0.776 177.404 176.600 0.047 0.000 1.227 168 E CA -0.754 55.668 56.400 0.037 0.000 0.970 168 E CB 0.786 30.494 29.700 0.014 0.000 1.343 168 E HN 0.345 nan 8.360 nan 0.000 0.397 169 L N -0.216 121.055 121.223 0.080 0.000 2.467 169 L HA 0.445 4.784 4.340 -0.002 0.000 0.270 169 L C 0.285 177.198 176.870 0.071 0.000 1.205 169 L CA -0.541 54.353 54.840 0.090 0.000 0.828 169 L CB 0.660 42.801 42.059 0.137 0.000 1.101 169 L HN 0.295 nan 8.230 nan 0.000 0.479 170 S N 1.039 116.780 115.700 0.068 0.000 2.669 170 S HA 0.130 4.599 4.470 -0.002 0.000 0.270 170 S C 0.687 175.341 174.600 0.089 0.000 1.225 170 S CA -0.485 57.753 58.200 0.062 0.000 0.991 170 S CB 0.764 64.000 63.200 0.059 0.000 0.987 170 S HN 0.757 nan 8.310 nan 0.000 0.552 171 Y N 0.879 121.151 120.300 -0.047 0.000 2.207 171 Y HA -0.169 4.379 4.550 -0.002 0.000 0.287 171 Y C 2.352 178.273 175.900 0.036 0.000 1.156 171 Y CA 2.372 60.442 58.100 -0.051 0.000 1.182 171 Y CB -0.212 38.186 38.460 -0.103 0.000 0.979 171 Y HN 0.858 nan 8.280 nan 0.000 0.521 172 E N -1.012 119.223 120.200 0.058 0.000 2.190 172 E HA -0.050 4.299 4.350 -0.002 0.000 0.191 172 E C 2.052 178.644 176.600 -0.014 0.000 0.978 172 E CA 1.533 57.932 56.400 -0.001 0.000 0.839 172 E CB -0.291 29.451 29.700 0.071 0.000 0.787 172 E HN 0.397 nan 8.360 nan 0.000 0.473 173 T N 0.364 114.931 114.554 0.021 0.000 2.708 173 T HA -0.124 4.224 4.350 -0.002 0.000 0.266 173 T C 1.438 176.134 174.700 -0.007 0.000 1.037 173 T CA 1.348 63.456 62.100 0.013 0.000 1.146 173 T CB -0.506 68.383 68.868 0.034 0.000 0.865 173 T HN 0.245 nan 8.240 nan 0.000 0.435 174 F N 2.488 122.375 119.950 -0.104 0.000 2.113 174 F HA -0.139 4.386 4.527 -0.003 0.000 0.297 174 F C 2.617 178.334 175.800 -0.138 0.000 1.103 174 F CA 1.636 59.567 58.000 -0.116 0.000 1.248 174 F CB -0.352 38.603 39.000 -0.074 0.000 0.999 174 F HN 0.200 nan 8.300 nan 0.000 0.475 175 S N -0.876 114.815 115.700 -0.015 0.000 2.446 175 S HA -0.098 4.370 4.470 -0.002 0.000 0.225 175 S C 2.104 176.687 174.600 -0.028 0.000 1.016 175 S CA 0.675 58.852 58.200 -0.039 0.000 0.943 175 S CB -0.963 62.063 63.200 -0.290 0.000 0.786 175 S HN 0.493 nan 8.310 nan 0.000 0.508 176 S N 1.957 117.624 115.700 -0.055 0.000 2.406 176 S HA 0.034 4.503 4.470 -0.002 0.000 0.228 176 S C 1.864 176.417 174.600 -0.078 0.000 1.020 176 S CA 0.797 58.980 58.200 -0.029 0.000 0.965 176 S CB -0.488 62.704 63.200 -0.013 0.000 0.798 176 S HN 0.567 nan 8.310 nan 0.000 0.488 177 K N 1.035 121.345 120.400 -0.151 0.000 2.103 177 K HA -0.031 4.287 4.320 -0.002 0.000 0.204 177 K C 2.491 178.947 176.600 -0.239 0.000 1.052 177 K CA 0.928 57.100 56.287 -0.191 0.000 0.945 177 K CB -0.146 32.209 32.500 -0.242 0.000 0.722 177 K HN 0.279 nan 8.250 nan 0.000 0.443 178 R N 1.195 121.495 120.500 -0.333 0.000 2.073 178 R HA -0.074 4.265 4.340 -0.002 0.000 0.234 178 R C 2.166 178.379 176.300 -0.146 0.000 1.134 178 R CA 2.488 58.402 56.100 -0.309 0.000 0.952 178 R CB -0.754 29.348 30.300 -0.329 0.000 0.850 178 R HN 0.273 nan 8.270 nan 0.000 0.433 179 S N -0.853 114.796 115.700 -0.085 0.000 2.461 179 S HA -0.057 4.411 4.470 -0.002 0.000 0.228 179 S C 1.681 176.258 174.600 -0.038 0.000 1.005 179 S CA 0.958 59.133 58.200 -0.043 0.000 0.942 179 S CB -0.180 63.015 63.200 -0.010 0.000 0.776 179 S HN 0.462 nan 8.310 nan 0.000 0.514 180 D N 1.539 121.908 120.400 -0.052 0.000 2.117 180 D HA -0.091 4.548 4.640 -0.002 0.000 0.198 180 D C 1.968 178.228 176.300 -0.067 0.000 0.982 180 D CA 1.307 55.280 54.000 -0.045 0.000 0.828 180 D CB -0.223 40.545 40.800 -0.053 0.000 0.967 180 D HN 0.593 nan 8.370 nan 0.000 0.464 181 E N -0.567 119.578 120.200 -0.092 0.000 2.106 181 E HA -0.083 4.265 4.350 -0.002 0.000 0.192 181 E C 2.218 178.763 176.600 -0.092 0.000 0.984 181 E CA 0.442 56.783 56.400 -0.098 0.000 0.806 181 E CB 0.067 29.699 29.700 -0.113 0.000 0.750 181 E HN 0.367 nan 8.360 nan 0.000 0.458 182 L N 0.406 121.584 121.223 -0.074 0.000 2.072 182 L HA -0.139 4.199 4.340 -0.002 0.000 0.205 182 L C 2.334 179.156 176.870 -0.081 0.000 1.079 182 L CA 0.695 55.500 54.840 -0.059 0.000 0.752 182 L CB -0.239 41.814 42.059 -0.010 0.000 0.906 182 L HN 0.160 nan 8.230 nan 0.000 0.436 183 L N -0.341 120.857 121.223 -0.042 0.000 2.083 183 L HA -0.238 4.101 4.340 -0.002 0.000 0.209 183 L C 2.511 179.302 176.870 -0.132 0.000 1.083 183 L CA 1.379 56.225 54.840 0.009 0.000 0.752 183 L CB -0.504 41.632 42.059 0.128 0.000 0.899 183 L HN 0.208 nan 8.230 nan 0.000 0.433 184 K N -0.685 119.617 120.400 -0.164 0.000 2.148 184 K HA -0.100 4.219 4.320 -0.002 0.000 0.204 184 K C 2.094 178.530 176.600 -0.273 0.000 1.050 184 K CA 1.524 57.661 56.287 -0.251 0.000 0.942 184 K CB -0.113 32.282 32.500 -0.173 0.000 0.724 184 K HN 0.249 nan 8.250 nan 0.000 0.446 185 T N 1.440 115.862 114.554 -0.219 0.000 2.812 185 T HA -0.027 4.321 4.350 -0.002 0.000 0.264 185 T C 1.809 176.322 174.700 -0.311 0.000 1.042 185 T CA 0.836 62.807 62.100 -0.215 0.000 1.140 185 T CB -0.082 68.698 68.868 -0.148 0.000 0.870 185 T HN 0.119 nan 8.240 nan 0.000 0.445 186 I N 0.706 121.042 120.570 -0.390 0.000 2.208 186 I HA -0.193 3.975 4.170 -0.002 0.000 0.245 186 I C 2.965 178.706 176.117 -0.626 0.000 1.097 186 I CA 1.184 62.107 61.300 -0.629 0.000 1.363 186 I CB -0.328 37.308 38.000 -0.606 0.000 1.051 186 I HN 0.099 nan 8.210 nan 0.000 0.413 187 R N 1.081 121.207 120.500 -0.624 0.000 2.081 187 R HA -0.152 4.187 4.340 -0.002 0.000 0.235 187 R C 2.237 178.252 176.300 -0.475 0.000 1.131 187 R CA 1.848 57.460 56.100 -0.814 0.000 0.960 187 R CB -0.284 29.286 30.300 -1.216 0.000 0.856 187 R HN 0.382 nan 8.270 nan 0.000 0.436 188 A N -0.391 122.208 122.820 -0.369 0.000 1.874 188 A HA 0.017 4.335 4.320 -0.002 0.000 0.214 188 A C 2.207 179.679 177.584 -0.186 0.000 1.189 188 A CA 1.351 53.246 52.037 -0.238 0.000 0.615 188 A CB -0.820 18.062 19.000 -0.197 0.000 0.830 188 A HN 0.473 nan 8.150 nan 0.000 0.443 189 G N -0.676 107.999 108.800 -0.209 0.000 2.776 189 G HA2 0.045 4.004 3.960 -0.002 0.000 0.209 189 G HA3 0.045 4.004 3.960 -0.002 0.000 0.209 189 G C 1.323 176.162 174.900 -0.102 0.000 1.145 189 G CA 1.310 46.328 45.100 -0.138 0.000 0.791 189 G HN 0.760 nan 8.290 nan 0.000 0.530 190 S N 0.116 115.716 115.700 -0.167 0.000 2.593 190 S HA 0.126 4.595 4.470 -0.002 0.000 0.236 190 S C 0.985 175.586 174.600 0.000 0.000 0.991 190 S CA -0.357 57.780 58.200 -0.105 0.000 0.963 190 S CB -0.234 62.730 63.200 -0.394 0.000 0.865 190 S HN 0.318 nan 8.310 nan 0.000 0.488 191 K N 1.870 122.255 120.400 -0.026 0.000 3.963 191 K HA -0.146 4.172 4.320 -0.002 0.000 0.223 191 K C 0.166 176.757 176.600 -0.015 0.000 0.669 191 K CA 0.457 56.719 56.287 -0.041 0.000 0.929 191 K CB -1.109 31.377 32.500 -0.023 0.000 1.677 191 K HN 0.564 nan 8.250 nan 0.000 0.352 192 M N 1.142 120.728 119.600 -0.023 0.000 2.241 192 M HA 0.078 4.556 4.480 -0.002 0.000 0.335 192 M C 0.631 176.936 176.300 0.009 0.000 1.122 192 M CA -0.190 55.134 55.300 0.039 0.000 1.164 192 M CB 0.692 33.367 32.600 0.124 0.000 1.459 192 M HN 0.152 nan 8.290 nan 0.000 0.461 193 R N 2.175 122.704 120.500 0.047 0.000 2.459 193 R HA 0.097 4.435 4.340 -0.002 0.000 0.281 193 R C 1.220 177.560 176.300 0.067 0.000 1.050 193 R CA -0.159 55.962 56.100 0.034 0.000 1.055 193 R CB 0.751 31.074 30.300 0.038 0.000 1.045 193 R HN 0.564 nan 8.270 nan 0.000 0.495 194 K N 3.690 124.114 120.400 0.041 0.000 2.107 194 K HA -0.377 3.942 4.320 -0.002 0.000 0.211 194 K C 1.155 177.818 176.600 0.105 0.000 1.049 194 K CA 2.160 58.490 56.287 0.072 0.000 0.927 194 K CB -0.439 32.082 32.500 0.035 0.000 0.714 194 K HN 0.777 nan 8.250 nan 0.000 0.452 195 Q N 1.733 121.575 119.800 0.071 0.000 1.967 195 Q HA -0.248 4.090 4.340 -0.002 0.000 0.210 195 Q C 1.851 177.894 176.000 0.070 0.000 1.005 195 Q CA 2.710 58.549 55.803 0.059 0.000 0.862 195 Q CB -0.401 28.363 28.738 0.042 0.000 0.939 195 Q HN 0.723 nan 8.270 nan 0.000 0.417 196 E N -0.434 119.817 120.200 0.084 0.000 2.204 196 E HA -0.147 4.202 4.350 -0.002 0.000 0.195 196 E C 1.899 178.555 176.600 0.094 0.000 0.990 196 E CA 0.943 57.394 56.400 0.084 0.000 0.821 196 E CB -0.393 29.367 29.700 0.100 0.000 0.750 196 E HN 0.348 nan 8.360 nan 0.000 0.477 197 F N 2.241 122.193 119.950 0.002 0.000 2.098 197 F HA -0.104 4.422 4.527 -0.003 0.000 0.294 197 F C 1.903 177.699 175.800 -0.007 0.000 1.107 197 F CA 1.690 59.683 58.000 -0.012 0.000 1.234 197 F CB 0.039 39.015 39.000 -0.040 0.000 1.002 197 F HN -0.141 nan 8.300 nan 0.000 0.472 198 E N -0.035 120.191 120.200 0.044 0.000 2.085 198 E HA -0.231 4.118 4.350 -0.002 0.000 0.194 198 E C 1.571 178.113 176.600 -0.096 0.000 0.994 198 E CA 1.607 57.985 56.400 -0.036 0.000 0.801 198 E CB -0.568 29.150 29.700 0.030 0.000 0.743 198 E HN 0.397 nan 8.360 nan 0.000 0.453 199 D N 0.175 120.542 120.400 -0.055 0.000 2.378 199 D HA -0.048 4.591 4.640 -0.002 0.000 0.222 199 D C 1.329 177.583 176.300 -0.077 0.000 0.980 199 D CA 0.594 54.566 54.000 -0.047 0.000 0.907 199 D CB -0.020 40.773 40.800 -0.011 0.000 0.899 199 D HN 0.031 nan 8.370 nan 0.000 0.527 200 S N -0.212 115.394 115.700 -0.157 0.000 2.548 200 S HA 0.184 4.652 4.470 -0.002 0.000 0.215 200 S C 0.964 175.437 174.600 -0.211 0.000 0.976 200 S CA -0.031 58.064 58.200 -0.175 0.000 0.908 200 S CB -0.060 62.975 63.200 -0.276 0.000 0.781 200 S HN 0.294 nan 8.310 nan 0.000 0.519 201 A N 2.145 124.829 122.820 -0.228 0.000 1.933 201 A HA -0.140 4.178 4.320 -0.002 0.000 0.334 201 A C 0.284 177.763 177.584 -0.175 0.000 1.084 201 A CA 0.532 52.437 52.037 -0.221 0.000 1.478 201 A CB -1.483 17.447 19.000 -0.116 0.000 0.670 201 A HN 0.582 nan 8.150 nan 0.000 0.273 202 I N 1.571 121.999 120.570 -0.238 0.000 2.664 202 I HA 0.095 4.263 4.170 -0.002 0.000 0.284 202 I C 1.148 177.228 176.117 -0.060 0.000 1.154 202 I CA 0.320 61.554 61.300 -0.110 0.000 1.402 202 I CB 0.235 38.186 38.000 -0.082 0.000 1.395 202 I HN 0.684 nan 8.210 nan 0.000 0.545 203 A N 7.054 129.856 122.820 -0.030 0.000 2.286 203 A HA 0.629 4.948 4.320 -0.002 0.000 0.286 203 A C -0.285 177.284 177.584 -0.025 0.000 1.097 203 A CA -0.456 51.569 52.037 -0.020 0.000 0.821 203 A CB 0.877 19.869 19.000 -0.013 0.000 1.076 203 A HN 0.480 nan 8.150 nan 0.000 0.490 204 V N 2.386 122.274 119.914 -0.043 0.000 2.357 204 V HA 0.478 4.596 4.120 -0.002 0.000 0.284 204 V C 0.039 176.021 176.094 -0.187 0.000 1.018 204 V CA -0.446 61.769 62.300 -0.142 0.000 0.841 204 V CB 0.791 32.509 31.823 -0.175 0.000 0.991 204 V HN 0.867 nan 8.190 nan 0.000 0.437 205 V N 2.424 122.209 119.914 -0.215 0.000 2.769 205 V HA 0.705 4.824 4.120 -0.002 0.000 0.312 205 V C -1.128 174.783 176.094 -0.306 0.000 1.058 205 V CA -0.926 61.307 62.300 -0.112 0.000 0.952 205 V CB 1.605 33.441 31.823 0.022 0.000 1.019 205 V HN 0.623 nan 8.190 nan 0.000 0.445 206 Y N 1.448 121.769 120.300 0.035 0.000 2.409 206 Y HA 0.833 5.381 4.550 -0.002 0.000 0.339 206 Y C 0.437 176.173 175.900 -0.272 0.000 1.033 206 Y CA -0.232 57.837 58.100 -0.051 0.000 1.094 206 Y CB 2.218 40.691 38.460 0.022 0.000 1.210 206 Y HN 1.066 nan 8.280 nan 0.000 0.456 207 A N 2.195 124.778 122.820 -0.395 0.000 2.374 207 A HA 0.670 4.989 4.320 -0.002 0.000 0.305 207 A C -1.389 175.588 177.584 -1.011 0.000 1.053 207 A CA -0.718 50.570 52.037 -1.249 0.000 0.726 207 A CB 1.353 19.867 19.000 -0.810 0.000 1.229 207 A HN 0.624 nan 8.150 nan 0.000 0.431 208 E N 1.834 121.208 120.200 -1.378 0.000 2.186 208 E HA 0.336 4.685 4.350 -0.002 0.000 0.255 208 E C -0.266 176.291 176.600 -0.072 0.000 0.881 208 E CA -0.413 55.706 56.400 -0.468 0.000 0.752 208 E CB 0.516 30.092 29.700 -0.207 0.000 1.176 208 E HN 0.540 nan 8.360 nan 0.000 0.421 209 N N 2.116 120.785 118.700 -0.051 0.000 2.398 209 N HA -0.031 4.707 4.740 -0.002 0.000 0.188 209 N C 0.024 175.585 175.510 0.084 0.000 1.122 209 N CA 0.074 53.204 53.050 0.132 0.000 0.866 209 N CB 0.461 38.991 38.487 0.071 0.000 0.970 209 N HN 0.316 nan 8.380 nan 0.000 0.462 210 S N -0.352 115.358 115.700 0.017 0.000 2.564 210 S HA 0.289 4.757 4.470 -0.002 0.000 0.278 210 S C 1.559 176.193 174.600 0.056 0.000 1.333 210 S CA -0.494 57.711 58.200 0.008 0.000 1.048 210 S CB 1.106 64.290 63.200 -0.027 0.000 0.900 210 S HN 0.346 nan 8.310 nan 0.000 0.505 211 G N 3.995 112.822 108.800 0.044 0.000 2.443 211 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.219 211 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.219 211 G C 1.244 176.167 174.900 0.039 0.000 1.131 211 G CA 0.108 45.235 45.100 0.046 0.000 0.775 211 G HN 0.711 nan 8.290 nan 0.000 0.547 212 R N -0.114 120.404 120.500 0.030 0.000 2.369 212 R HA 0.001 4.340 4.340 -0.002 0.000 0.200 212 R C 0.565 176.883 176.300 0.029 0.000 1.046 212 R CA -0.251 55.864 56.100 0.024 0.000 1.057 212 R CB -1.744 28.567 30.300 0.017 0.000 0.888 212 R HN 0.321 nan 8.270 nan 0.000 0.474 213 C N 2.967 122.296 119.300 0.049 0.000 2.416 213 C HA 0.225 4.683 4.460 -0.002 0.000 0.355 213 C C 0.428 175.456 174.990 0.063 0.000 1.211 213 C CA -0.618 58.442 59.018 0.069 0.000 1.699 213 C CB -0.938 26.881 27.740 0.133 0.000 2.310 213 C HN 0.497 nan 8.230 nan 0.000 0.539 214 S N 6.139 121.861 115.700 0.038 0.000 3.566 214 S HA -0.102 4.366 4.470 -0.002 0.000 0.426 214 S C 0.006 174.630 174.600 0.040 0.000 1.154 214 S CA 0.852 59.067 58.200 0.025 0.000 0.946 214 S CB -0.127 63.077 63.200 0.005 0.000 0.666 214 S HN 0.807 nan 8.310 nan 0.000 0.494 215 K N 2.835 123.249 120.400 0.022 0.000 2.143 215 K HA 0.235 4.554 4.320 -0.002 0.000 0.272 215 K C 0.497 177.098 176.600 0.002 0.000 1.001 215 K CA -0.949 55.346 56.287 0.013 0.000 0.915 215 K CB 0.652 33.154 32.500 0.003 0.000 1.047 215 K HN 0.683 nan 8.250 nan 0.000 0.458 216 N N 0.615 119.314 118.700 -0.003 0.000 2.322 216 N HA -0.025 4.713 4.740 -0.002 0.000 0.270 216 N C -0.277 175.222 175.510 -0.018 0.000 1.286 216 N CA -0.146 52.897 53.050 -0.011 0.000 0.948 216 N CB 0.216 38.697 38.487 -0.011 0.000 1.164 216 N HN 0.421 nan 8.380 nan 0.000 0.551 217 D N -1.824 118.564 120.400 -0.020 0.000 2.324 217 D HA 0.085 4.724 4.640 -0.002 0.000 0.235 217 D C 0.034 176.318 176.300 -0.027 0.000 1.095 217 D CA 0.518 54.505 54.000 -0.022 0.000 0.871 217 D CB 0.011 40.800 40.800 -0.019 0.000 0.906 217 D HN 0.504 nan 8.370 nan 0.000 0.522 218 K N -0.002 120.378 120.400 -0.033 0.000 2.455 218 K HA 0.100 4.418 4.320 -0.002 0.000 0.206 218 K C -0.098 176.472 176.600 -0.049 0.000 1.027 218 K CA -0.059 56.202 56.287 -0.043 0.000 1.113 218 K CB 0.913 33.382 32.500 -0.052 0.000 0.850 218 K HN -0.175 nan 8.250 nan 0.000 0.503 219 D N 1.548 121.924 120.400 -0.040 0.000 3.077 219 D HA -0.161 4.478 4.640 -0.002 0.000 0.212 219 D C -1.020 175.252 176.300 -0.046 0.000 1.125 219 D CA 1.028 55.005 54.000 -0.038 0.000 0.970 219 D CB -0.746 40.031 40.800 -0.039 0.000 1.110 219 D HN 0.407 nan 8.370 nan 0.000 0.419 220 E N 0.771 120.935 120.200 -0.060 0.000 2.227 220 E HA 0.207 4.555 4.350 -0.002 0.000 0.282 220 E C 0.164 176.730 176.600 -0.057 0.000 1.015 220 E CA -0.855 55.490 56.400 -0.090 0.000 0.823 220 E CB 0.727 30.354 29.700 -0.122 0.000 1.081 220 E HN -0.034 nan 8.360 nan 0.000 0.396 221 K N 1.833 122.190 120.400 -0.071 0.000 2.401 221 K HA -0.061 4.258 4.320 -0.002 0.000 0.267 221 K C -0.491 176.163 176.600 0.089 0.000 1.140 221 K CA 0.335 56.628 56.287 0.009 0.000 1.199 221 K CB -0.201 32.241 32.500 -0.096 0.000 0.822 221 K HN 0.540 nan 8.250 nan 0.000 0.488 222 A N 4.498 127.417 122.820 0.165 0.000 2.355 222 A HA 0.618 4.936 4.320 -0.002 0.000 0.324 222 A C 0.028 177.720 177.584 0.180 0.000 1.117 222 A CA -0.867 51.262 52.037 0.154 0.000 0.785 222 A CB 0.785 19.820 19.000 0.059 0.000 1.254 222 A HN 0.582 nan 8.150 nan 0.000 0.453 223 L N 1.650 122.963 121.223 0.149 0.000 2.475 223 L HA 0.248 4.586 4.340 -0.002 0.000 0.253 223 L C -1.359 175.462 176.870 -0.082 0.000 1.198 223 L CA -1.622 53.238 54.840 0.033 0.000 0.814 223 L CB 0.239 42.327 42.059 0.048 0.000 1.134 223 L HN 0.492 nan 8.230 nan 0.000 0.478 224 P HA -0.195 nan 4.420 nan 0.000 0.217 224 P C 0.876 178.053 177.300 -0.204 0.000 1.151 224 P CA 1.427 64.336 63.100 -0.319 0.000 0.849 224 P CB -0.111 31.150 31.700 -0.731 0.000 0.787 225 N N -1.487 117.121 118.700 -0.154 0.000 2.512 225 N HA -0.033 4.705 4.740 -0.002 0.000 0.183 225 N C 1.363 176.851 175.510 -0.036 0.000 1.073 225 N CA 1.649 54.656 53.050 -0.073 0.000 0.911 225 N CB -0.676 37.792 38.487 -0.031 0.000 0.964 225 N HN 0.279 nan 8.380 nan 0.000 0.447 226 G N -0.561 108.222 108.800 -0.028 0.000 2.336 226 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.194 226 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.194 226 G C -0.418 174.491 174.900 0.015 0.000 0.999 226 G CA -0.253 44.841 45.100 -0.010 0.000 0.669 226 G HN 0.414 nan 8.290 nan 0.000 0.482 227 E N 0.930 121.153 120.200 0.038 0.000 2.301 227 E HA 0.583 4.932 4.350 -0.002 0.000 0.275 227 E C 0.662 177.317 176.600 0.092 0.000 1.030 227 E CA 0.034 56.470 56.400 0.059 0.000 0.852 227 E CB 1.325 31.070 29.700 0.077 0.000 1.060 227 E HN 0.594 nan 8.360 nan 0.000 0.401 228 A N 5.025 127.875 122.820 0.049 0.000 2.505 228 A HA -0.059 4.259 4.320 -0.002 0.000 0.271 228 A C 0.905 178.529 177.584 0.067 0.000 1.112 228 A CA -0.160 51.881 52.037 0.006 0.000 0.781 228 A CB -0.345 18.611 19.000 -0.073 0.000 1.059 228 A HN 0.956 nan 8.150 nan 0.000 0.508 229 W N 4.017 125.322 121.300 0.009 0.000 2.467 229 W HA -0.089 4.569 4.660 -0.003 0.000 0.275 229 W C 0.722 177.248 176.519 0.011 0.000 1.239 229 W CA 0.937 58.302 57.345 0.034 0.000 1.266 229 W CB -0.549 28.951 29.460 0.068 0.000 1.112 229 W HN 0.612 nan 8.180 nan 0.000 0.576 230 I N 1.701 121.912 120.570 -0.598 0.000 2.233 230 I HA -0.122 4.047 4.170 -0.002 0.000 0.243 230 I C -0.443 175.523 176.117 -0.252 0.000 1.093 230 I CA 0.734 61.675 61.300 -0.598 0.000 1.380 230 I CB -2.353 35.115 38.000 -0.886 0.000 1.067 230 I HN -0.195 nan 8.210 nan 0.000 0.413 231 P HA -0.146 nan 4.420 nan 0.000 0.216 231 P C 1.073 178.404 177.300 0.053 0.000 1.153 231 P CA 1.588 64.699 63.100 0.017 0.000 0.858 231 P CB -0.157 31.556 31.700 0.022 0.000 0.789 232 N N -0.984 117.742 118.700 0.044 0.000 2.166 232 N HA -0.122 4.617 4.740 -0.002 0.000 0.186 232 N C 1.551 177.065 175.510 0.007 0.000 1.019 232 N CA 0.728 53.796 53.050 0.029 0.000 0.856 232 N CB -1.238 37.324 38.487 0.125 0.000 0.993 232 N HN 0.073 nan 8.380 nan 0.000 0.426 233 L N 0.662 121.942 121.223 0.094 0.000 2.027 233 L HA -0.021 4.318 4.340 -0.002 0.000 0.206 233 L C 1.886 178.772 176.870 0.027 0.000 1.074 233 L CA 1.321 56.231 54.840 0.117 0.000 0.745 233 L CB -0.725 41.495 42.059 0.269 0.000 0.898 233 L HN -0.067 nan 8.230 nan 0.000 0.433 234 V N 0.065 119.976 119.914 -0.004 0.000 2.407 234 V HA -0.308 3.811 4.120 -0.002 0.000 0.248 234 V C 2.651 178.590 176.094 -0.257 0.000 1.055 234 V CA 2.039 64.332 62.300 -0.011 0.000 1.049 234 V CB -0.779 31.089 31.823 0.076 0.000 0.662 234 V HN 0.548 nan 8.190 nan 0.000 0.455 235 K N 0.429 120.455 120.400 -0.623 0.000 2.097 235 K HA -0.169 4.150 4.320 -0.002 0.000 0.206 235 K C 2.076 178.427 176.600 -0.414 0.000 1.049 235 K CA 1.656 57.338 56.287 -1.009 0.000 0.933 235 K CB -0.275 31.551 32.500 -1.124 0.000 0.717 235 K HN 0.440 nan 8.250 nan 0.000 0.442 236 A N 0.610 123.303 122.820 -0.213 0.000 1.970 236 A HA 0.017 4.336 4.320 -0.002 0.000 0.216 236 A C 1.980 179.533 177.584 -0.051 0.000 1.170 236 A CA 0.732 52.710 52.037 -0.098 0.000 0.645 236 A CB -0.300 18.675 19.000 -0.041 0.000 0.816 236 A HN 0.296 nan 8.150 nan 0.000 0.447 237 I N -0.620 119.932 120.570 -0.029 0.000 2.142 237 I HA -0.219 3.950 4.170 -0.002 0.000 0.240 237 I C 2.617 178.756 176.117 0.037 0.000 1.078 237 I CA 1.768 63.084 61.300 0.027 0.000 1.343 237 I CB -0.497 37.550 38.000 0.079 0.000 1.046 237 I HN 0.207 nan 8.210 nan 0.000 0.405 238 T N -0.019 114.546 114.554 0.018 0.000 2.721 238 T HA -0.257 4.092 4.350 -0.002 0.000 0.268 238 T C 1.474 176.186 174.700 0.021 0.000 1.038 238 T CA 2.017 64.141 62.100 0.041 0.000 1.145 238 T CB -0.345 68.516 68.868 -0.012 0.000 0.858 238 T HN 0.315 nan 8.240 nan 0.000 0.459 239 D N -0.011 120.371 120.400 -0.031 0.000 2.149 239 D HA -0.025 4.613 4.640 -0.002 0.000 0.201 239 D C 2.145 178.447 176.300 0.003 0.000 0.972 239 D CA 0.514 54.502 54.000 -0.020 0.000 0.835 239 D CB -0.155 40.614 40.800 -0.051 0.000 0.966 239 D HN 0.209 nan 8.370 nan 0.000 0.476 240 V N 0.737 120.655 119.914 0.007 0.000 2.379 240 V HA -0.121 3.997 4.120 -0.002 0.000 0.245 240 V C 2.429 178.540 176.094 0.028 0.000 1.044 240 V CA 1.453 63.761 62.300 0.014 0.000 1.036 240 V CB -0.811 31.020 31.823 0.014 0.000 0.664 240 V HN 0.179 nan 8.190 nan 0.000 0.453 241 A N -0.405 122.443 122.820 0.047 0.000 2.032 241 A HA -0.250 4.068 4.320 -0.002 0.000 0.221 241 A C 2.260 179.883 177.584 0.065 0.000 1.165 241 A CA 2.582 54.660 52.037 0.068 0.000 0.645 241 A CB -0.686 18.383 19.000 0.114 0.000 0.807 241 A HN 0.495 nan 8.150 nan 0.000 0.453 242 T N 0.206 114.794 114.554 0.057 0.000 3.069 242 T HA 0.001 4.349 4.350 -0.002 0.000 0.252 242 T C 1.331 176.052 174.700 0.034 0.000 1.053 242 T CA 0.453 62.585 62.100 0.052 0.000 0.964 242 T CB -0.282 68.619 68.868 0.056 0.000 1.005 242 T HN 0.821 nan 8.240 nan 0.000 0.532 243 N N 1.785 120.500 118.700 0.025 0.000 2.575 243 N HA -0.070 4.668 4.740 -0.002 0.000 0.192 243 N C 0.692 176.212 175.510 0.016 0.000 1.200 243 N CA 0.394 53.454 53.050 0.016 0.000 0.897 243 N CB -0.294 38.198 38.487 0.008 0.000 0.990 243 N HN 0.309 nan 8.380 nan 0.000 0.449 244 Q N -1.932 117.880 119.800 0.020 0.000 2.284 244 Q HA -0.212 4.127 4.340 -0.002 0.000 0.205 244 Q C -0.613 175.396 176.000 0.015 0.000 0.682 244 Q CA 1.167 56.981 55.803 0.018 0.000 1.401 244 Q CB -0.617 28.131 28.738 0.017 0.000 1.643 244 Q HN 0.396 nan 8.270 nan 0.000 0.717 245 R N 1.863 122.371 120.500 0.014 0.000 2.594 245 R HA 0.175 4.514 4.340 -0.002 0.000 0.272 245 R C 0.226 176.536 176.300 0.016 0.000 1.074 245 R CA 0.110 56.219 56.100 0.015 0.000 1.105 245 R CB 0.367 30.675 30.300 0.014 0.000 1.008 245 R HN 0.205 nan 8.270 nan 0.000 0.472 246 K N 0.571 120.981 120.400 0.017 0.000 2.298 246 K HA 0.442 4.760 4.320 -0.002 0.000 0.280 246 K C -0.013 176.599 176.600 0.019 0.000 1.032 246 K CA -0.489 55.809 56.287 0.018 0.000 0.958 246 K CB 0.887 33.398 32.500 0.017 0.000 0.978 246 K HN 0.525 nan 8.250 nan 0.000 0.472 247 A N 3.617 126.450 122.820 0.022 0.000 2.475 247 A HA 0.232 4.550 4.320 -0.002 0.000 0.239 247 A C 0.041 177.649 177.584 0.040 0.000 1.087 247 A CA -0.427 51.625 52.037 0.025 0.000 0.779 247 A CB -0.144 18.875 19.000 0.031 0.000 1.036 247 A HN 0.683 nan 8.150 nan 0.000 0.506 248 I N 0.982 121.574 120.570 0.036 0.000 2.331 248 I HA 0.262 4.431 4.170 -0.002 0.000 0.292 248 I C 0.693 176.875 176.117 0.108 0.000 0.998 248 I CA 0.155 61.493 61.300 0.064 0.000 1.267 248 I CB 0.440 38.462 38.000 0.037 0.000 1.386 248 I HN 0.970 nan 8.210 nan 0.000 0.476 249 H N 6.685 125.773 119.070 0.029 0.000 2.560 249 H HA 0.567 5.121 4.556 -0.003 0.000 0.324 249 H C 0.104 175.458 175.328 0.043 0.000 1.329 249 H CA 1.760 57.822 56.048 0.024 0.000 2.007 249 H CB 0.781 30.548 29.762 0.008 0.000 1.551 249 H HN 0.449 nan 8.280 nan 0.000 0.623 250 V N 0.000 119.963 119.914 0.082 0.000 2.409 250 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 250 V CA 0.000 62.303 62.300 0.005 0.000 1.235 250 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 250 V HN 0.000 nan 8.190 nan 0.000 0.556