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 1umd_1_B DATA FIRST_RESID 2 DATA SEQUENCE ALMTMVQALN RALDEEMAKD PRVVVLGEDV GKRGGVFLVT EGLLQKYGPD DATA SEQUENCE RVMDTPLSEA AIVGAALGMA AHGLRPVAEI QFADYIFPGF DQLVSQVAKL DATA SEQUENCE RYRSGGQFTA PLVVRMPSGG GVRGGHHHSQ SPEAHFVHTA GLKVVAVSTP DATA SEQUENCE YDAKGLLKAA IRDEDPVVFL EPKRLYRSVK EEVPEEDYTL PIGKAALRRE DATA SEQUENCE GKDLTLICYG TVMPEVLQAA AELAKAGVSA EVLDLRTLMP WDYEAVMNSV DATA SEQUENCE AKTGRVVLVS DAPRHASFVS EVAATIAEDL LDMLLAPPIR VTGFDTPYPY DATA SEQUENCE AQDKLYLPTV TRILNAAKRA LDY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.622 177.584 0.063 0.000 1.274 2 A CA 0.000 52.071 52.037 0.056 0.000 0.836 2 A CB 0.000 19.032 19.000 0.053 0.000 0.831 3 L N 1.791 123.044 121.223 0.051 0.000 2.319 3 L HA 0.656 4.996 4.340 0.000 0.000 0.280 3 L C 0.285 177.191 176.870 0.059 0.000 1.099 3 L CA 0.208 55.080 54.840 0.053 0.000 0.828 3 L CB 0.513 42.596 42.059 0.040 0.000 1.150 3 L HN 0.879 nan 8.230 nan 0.000 0.442 4 M N 1.104 120.748 119.600 0.072 0.000 2.644 4 M HA 0.530 5.011 4.480 0.000 0.000 0.273 4 M C -0.357 175.991 176.300 0.081 0.000 1.253 4 M CA -0.871 54.472 55.300 0.072 0.000 0.852 4 M CB 2.031 34.677 32.600 0.076 0.000 1.708 4 M HN 0.409 nan 8.290 nan 0.000 0.471 5 T N -1.710 112.890 114.554 0.077 0.000 2.788 5 T HA 0.335 4.685 4.350 0.000 0.000 0.280 5 T C 0.867 175.632 174.700 0.108 0.000 0.984 5 T CA -0.615 61.538 62.100 0.089 0.000 0.972 5 T CB 1.160 70.078 68.868 0.084 0.000 1.039 5 T HN 0.918 nan 8.240 nan 0.000 0.530 6 M N 0.393 120.074 119.600 0.135 0.000 2.117 6 M HA -0.082 4.398 4.480 0.000 0.000 0.262 6 M C 1.915 178.320 176.300 0.175 0.000 1.065 6 M CA 1.627 57.026 55.300 0.166 0.000 1.114 6 M CB -0.515 32.199 32.600 0.190 0.000 1.361 6 M HN 0.575 nan 8.290 nan 0.000 0.408 7 V N 0.947 120.955 119.914 0.155 0.000 2.287 7 V HA -0.323 3.798 4.120 0.000 0.000 0.248 7 V C 2.235 178.348 176.094 0.032 0.000 1.053 7 V CA 2.162 64.482 62.300 0.033 0.000 1.027 7 V CB -0.996 30.782 31.823 -0.076 0.000 0.646 7 V HN 0.593 nan 8.190 nan 0.000 0.447 8 Q N -0.299 119.529 119.800 0.046 0.000 2.124 8 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 8 Q C 2.416 178.445 176.000 0.048 0.000 0.977 8 Q CA 1.671 57.498 55.803 0.041 0.000 0.850 8 Q CB -0.405 28.362 28.738 0.048 0.000 0.901 8 Q HN 0.685 nan 8.270 nan 0.000 0.429 9 A N 0.885 123.746 122.820 0.070 0.000 1.898 9 A HA -0.137 4.183 4.320 0.000 0.000 0.216 9 A C 2.071 179.676 177.584 0.035 0.000 1.181 9 A CA 1.020 53.098 52.037 0.067 0.000 0.620 9 A CB -0.592 18.468 19.000 0.100 0.000 0.819 9 A HN 0.263 nan 8.150 nan 0.000 0.442 10 L N -0.106 121.150 121.223 0.055 0.000 2.056 10 L HA -0.190 4.151 4.340 0.000 0.000 0.207 10 L C 2.631 179.493 176.870 -0.014 0.000 1.078 10 L CA 1.482 56.339 54.840 0.028 0.000 0.749 10 L CB -0.621 41.493 42.059 0.091 0.000 0.901 10 L HN 0.561 nan 8.230 nan 0.000 0.433 11 N N 0.690 119.390 118.700 0.000 0.000 2.120 11 N HA -0.252 4.488 4.740 0.000 0.000 0.188 11 N C 2.076 177.584 175.510 -0.004 0.000 1.024 11 N CA 1.429 54.475 53.050 -0.005 0.000 0.852 11 N CB 0.100 38.588 38.487 0.002 0.000 1.003 11 N HN 0.140 nan 8.380 nan 0.000 0.424 12 R N 0.987 121.487 120.500 -0.000 0.000 2.075 12 R HA 0.048 4.388 4.340 0.000 0.000 0.232 12 R C 2.185 178.463 176.300 -0.037 0.000 1.126 12 R CA 1.682 57.781 56.100 -0.002 0.000 0.963 12 R CB -0.871 29.436 30.300 0.012 0.000 0.858 12 R HN 0.258 nan 8.270 nan 0.000 0.435 13 A N 0.605 123.382 122.820 -0.072 0.000 1.883 13 A HA -0.117 4.203 4.320 0.000 0.000 0.217 13 A C 2.257 179.766 177.584 -0.124 0.000 1.186 13 A CA 1.645 53.605 52.037 -0.129 0.000 0.624 13 A CB -0.690 18.209 19.000 -0.168 0.000 0.822 13 A HN 0.360 nan 8.150 nan 0.000 0.444 14 L N -0.655 120.503 121.223 -0.107 0.000 2.017 14 L HA -0.192 4.149 4.340 0.000 0.000 0.208 14 L C 2.515 179.326 176.870 -0.098 0.000 1.073 14 L CA 1.637 56.407 54.840 -0.116 0.000 0.745 14 L CB -0.659 41.344 42.059 -0.092 0.000 0.894 14 L HN 0.399 nan 8.230 nan 0.000 0.432 15 D N 0.357 120.745 120.400 -0.020 0.000 2.104 15 D HA -0.216 4.425 4.640 0.000 0.000 0.194 15 D C 2.024 178.348 176.300 0.040 0.000 0.994 15 D CA 1.544 55.591 54.000 0.077 0.000 0.830 15 D CB 0.093 40.959 40.800 0.110 0.000 0.959 15 D HN 0.357 nan 8.370 nan 0.000 0.452 16 E N -0.030 120.165 120.200 -0.007 0.000 2.058 16 E HA -0.171 4.179 4.350 0.000 0.000 0.194 16 E C 2.129 178.694 176.600 -0.058 0.000 0.997 16 E CA 0.871 57.259 56.400 -0.021 0.000 0.801 16 E CB -0.020 29.651 29.700 -0.048 0.000 0.746 16 E HN 0.303 nan 8.360 nan 0.000 0.450 17 E N 0.365 120.503 120.200 -0.104 0.000 2.110 17 E HA -0.135 4.215 4.350 0.000 0.000 0.193 17 E C 2.028 178.533 176.600 -0.158 0.000 0.988 17 E CA 0.994 57.318 56.400 -0.126 0.000 0.804 17 E CB -0.141 29.471 29.700 -0.147 0.000 0.745 17 E HN 0.375 nan 8.360 nan 0.000 0.458 18 M N -0.062 119.393 119.600 -0.242 0.000 2.254 18 M HA -0.041 4.439 4.480 0.000 0.000 0.265 18 M C 2.292 178.412 176.300 -0.300 0.000 1.066 18 M CA 1.225 56.264 55.300 -0.434 0.000 1.123 18 M CB -0.170 31.877 32.600 -0.921 0.000 1.388 18 M HN 0.034 nan 8.290 nan 0.000 0.425 19 A N 0.523 123.300 122.820 -0.072 0.000 1.930 19 A HA -0.126 4.194 4.320 0.000 0.000 0.217 19 A C 2.112 179.715 177.584 0.033 0.000 1.175 19 A CA 1.433 53.540 52.037 0.116 0.000 0.627 19 A CB -0.355 18.737 19.000 0.155 0.000 0.815 19 A HN 0.393 nan 8.150 nan 0.000 0.443 20 K N -1.083 119.307 120.400 -0.018 0.000 2.116 20 K HA -0.042 4.278 4.320 0.000 0.000 0.203 20 K C -0.256 176.324 176.600 -0.033 0.000 1.052 20 K CA 0.977 57.250 56.287 -0.023 0.000 0.952 20 K CB 0.136 32.614 32.500 -0.037 0.000 0.729 20 K HN 0.350 nan 8.250 nan 0.000 0.446 21 D N -0.728 119.636 120.400 -0.060 0.000 2.620 21 D HA 0.165 4.805 4.640 0.000 0.000 0.252 21 D C -2.341 173.914 176.300 -0.074 0.000 1.207 21 D CA -2.355 51.609 54.000 -0.059 0.000 0.884 21 D CB 1.971 42.731 40.800 -0.067 0.000 1.262 21 D HN -0.257 nan 8.370 nan 0.000 0.552 22 P HA -0.020 nan 4.420 nan 0.000 0.222 22 P C 1.042 178.313 177.300 -0.050 0.000 1.147 22 P CA 0.805 63.882 63.100 -0.038 0.000 0.790 22 P CB 0.351 32.046 31.700 -0.008 0.000 0.780 23 R N -0.868 119.603 120.500 -0.048 0.000 2.189 23 R HA 0.028 4.368 4.340 0.000 0.000 0.223 23 R C 0.285 176.547 176.300 -0.063 0.000 1.092 23 R CA 0.304 56.379 56.100 -0.043 0.000 0.989 23 R CB -0.562 29.716 30.300 -0.036 0.000 0.876 23 R HN 0.088 nan 8.270 nan 0.000 0.457 24 V N 3.097 122.953 119.914 -0.097 0.000 2.479 24 V HA 0.080 4.200 4.120 0.000 0.000 0.281 24 V C 0.271 176.283 176.094 -0.138 0.000 1.031 24 V CA -0.168 62.058 62.300 -0.124 0.000 1.038 24 V CB 0.869 32.595 31.823 -0.161 0.000 0.981 24 V HN 0.017 nan 8.190 nan 0.000 0.478 25 V N 3.789 123.640 119.914 -0.104 0.000 2.876 25 V HA 0.805 4.926 4.120 0.000 0.000 0.312 25 V C -0.614 175.432 176.094 -0.080 0.000 1.085 25 V CA -0.768 61.478 62.300 -0.089 0.000 0.945 25 V CB 2.108 33.900 31.823 -0.052 0.000 1.017 25 V HN 0.378 nan 8.190 nan 0.000 0.428 26 V N 4.969 124.842 119.914 -0.068 0.000 2.513 26 V HA 0.731 4.851 4.120 0.000 0.000 0.299 26 V C -0.182 175.894 176.094 -0.030 0.000 1.035 26 V CA -0.357 61.911 62.300 -0.053 0.000 0.889 26 V CB 1.324 33.117 31.823 -0.050 0.000 0.988 26 V HN 1.085 nan 8.190 nan 0.000 0.440 27 L N 2.851 124.060 121.223 -0.024 0.000 2.434 27 L HA 1.145 5.485 4.340 0.000 0.000 0.260 27 L C -0.317 176.551 176.870 -0.003 0.000 0.983 27 L CA -0.251 54.582 54.840 -0.012 0.000 0.820 27 L CB 2.311 44.362 42.059 -0.013 0.000 1.361 27 L HN 0.857 nan 8.230 nan 0.000 0.410 28 G N 1.103 109.907 108.800 0.005 0.000 2.324 28 G HA2 0.205 4.165 3.960 0.000 0.000 0.293 28 G HA3 0.205 4.165 3.960 0.000 0.000 0.293 28 G C -1.886 173.025 174.900 0.019 0.000 1.297 28 G CA -0.940 44.170 45.100 0.017 0.000 0.853 28 G HN 0.770 nan 8.290 nan 0.000 0.535 29 E N 1.250 121.469 120.200 0.031 0.000 2.290 29 E HA 0.376 4.726 4.350 0.000 0.000 0.277 29 E C -0.388 176.226 176.600 0.023 0.000 1.035 29 E CA 0.114 56.530 56.400 0.027 0.000 0.873 29 E CB 0.564 30.287 29.700 0.038 0.000 1.029 29 E HN 0.469 nan 8.360 nan 0.000 0.419 30 D N 1.653 122.059 120.400 0.010 0.000 2.945 30 D HA -0.173 4.467 4.640 0.000 0.000 0.225 30 D C 0.938 177.236 176.300 -0.002 0.000 1.158 30 D CA 0.958 54.959 54.000 0.001 0.000 0.805 30 D CB -1.484 39.315 40.800 -0.002 0.000 1.098 30 D HN 0.387 nan 8.370 nan 0.000 0.426 31 V N -3.161 116.755 119.914 0.003 0.000 3.235 31 V HA 0.281 4.401 4.120 0.000 0.000 0.259 31 V C 1.875 177.970 176.094 0.001 0.000 1.133 31 V CA 1.493 63.794 62.300 0.001 0.000 1.128 31 V CB 0.418 32.243 31.823 0.003 0.000 0.757 31 V HN 0.216 nan 8.190 nan 0.000 0.469 32 G N 0.645 109.446 108.800 0.002 0.000 2.948 32 G HA2 -0.037 3.923 3.960 0.000 0.000 0.174 32 G HA3 -0.037 3.923 3.960 0.000 0.000 0.174 32 G C 1.201 176.102 174.900 0.002 0.000 1.839 32 G CA 0.517 45.620 45.100 0.005 0.000 0.908 32 G HN 0.394 nan 8.290 nan 0.000 0.419 33 K N -0.191 120.209 120.400 -0.001 0.000 2.113 33 K HA -0.190 4.130 4.320 0.000 0.000 0.208 33 K C 2.506 179.100 176.600 -0.009 0.000 1.047 33 K CA 1.706 57.991 56.287 -0.004 0.000 0.928 33 K CB -0.086 32.411 32.500 -0.005 0.000 0.716 33 K HN 0.212 nan 8.250 nan 0.000 0.446 34 R N -0.182 120.311 120.500 -0.012 0.000 2.189 34 R HA -0.053 4.287 4.340 0.000 0.000 0.223 34 R C 1.113 177.398 176.300 -0.024 0.000 1.092 34 R CA 1.621 57.709 56.100 -0.020 0.000 0.989 34 R CB -0.477 29.809 30.300 -0.023 0.000 0.876 34 R HN 0.453 nan 8.270 nan 0.000 0.457 35 G N -1.479 107.311 108.800 -0.017 0.000 2.148 35 G HA2 -0.124 3.836 3.960 0.000 0.000 0.254 35 G HA3 -0.124 3.836 3.960 0.000 0.000 0.254 35 G C 0.556 175.440 174.900 -0.027 0.000 0.981 35 G CA 0.372 45.462 45.100 -0.017 0.000 0.670 35 G HN 1.112 nan 8.290 nan 0.000 0.528 36 G N -2.619 106.162 108.800 -0.031 0.000 2.785 36 G HA2 0.193 4.153 3.960 0.000 0.000 0.686 36 G HA3 0.193 4.153 3.960 0.000 0.000 0.686 36 G C 0.900 175.746 174.900 -0.089 0.000 1.155 36 G CA 0.604 45.681 45.100 -0.038 0.000 0.760 36 G HN 1.816 nan 8.290 nan 0.000 0.624 37 V N -1.066 118.766 119.914 -0.138 0.000 3.078 37 V HA 0.247 4.367 4.120 0.000 0.000 0.265 37 V C 1.727 177.479 176.094 -0.570 0.000 1.122 37 V CA 2.127 64.237 62.300 -0.317 0.000 1.141 37 V CB -0.639 30.971 31.823 -0.354 0.000 0.735 37 V HN 0.866 nan 8.190 nan 0.000 0.498 38 F N -0.248 119.603 119.950 -0.165 0.000 2.724 38 F HA 0.609 5.136 4.527 0.000 0.000 0.310 38 F C 1.041 176.658 175.800 -0.304 0.000 1.107 38 F CA -0.842 56.986 58.000 -0.288 0.000 1.218 38 F CB 0.348 39.029 39.000 -0.530 0.000 1.042 38 F HN -0.082 nan 8.300 nan 0.000 0.540 39 L N -1.486 119.691 121.223 -0.077 0.000 4.625 39 L HA -0.338 4.002 4.340 0.000 0.000 0.428 39 L C 1.241 178.068 176.870 -0.072 0.000 1.129 39 L CA -0.094 54.706 54.840 -0.067 0.000 0.978 39 L CB -2.210 39.816 42.059 -0.055 0.000 2.043 39 L HN 0.022 nan 8.230 nan 0.000 0.847 40 V N -0.278 119.581 119.914 -0.093 0.000 2.490 40 V HA -0.215 3.905 4.120 0.000 0.000 0.250 40 V C 2.159 178.234 176.094 -0.032 0.000 1.061 40 V CA 2.716 64.971 62.300 -0.076 0.000 1.064 40 V CB -0.470 31.313 31.823 -0.067 0.000 0.670 40 V HN 0.766 nan 8.190 nan 0.000 0.461 41 T N -2.451 112.089 114.554 -0.022 0.000 3.186 41 T HA 0.168 4.518 4.350 0.000 0.000 0.257 41 T C 0.499 175.200 174.700 0.002 0.000 1.029 41 T CA -0.252 61.844 62.100 -0.007 0.000 0.916 41 T CB -0.225 68.640 68.868 -0.004 0.000 1.041 41 T HN 0.561 nan 8.240 nan 0.000 0.562 42 E N 1.027 121.223 120.200 -0.007 0.000 2.529 42 E HA 0.289 4.639 4.350 0.000 0.000 0.259 42 E C 1.451 178.056 176.600 0.008 0.000 0.966 42 E CA 1.031 57.428 56.400 -0.005 0.000 0.937 42 E CB -0.468 29.225 29.700 -0.012 0.000 0.923 42 E HN 0.505 nan 8.360 nan 0.000 0.468 43 G N 3.915 112.719 108.800 0.007 0.000 2.245 43 G HA2 -0.326 3.634 3.960 0.000 0.000 0.264 43 G HA3 -0.326 3.634 3.960 0.000 0.000 0.264 43 G C 0.819 175.735 174.900 0.025 0.000 0.985 43 G CA 0.494 45.597 45.100 0.006 0.000 0.625 43 G HN 0.549 nan 8.290 nan 0.000 0.536 44 L N -0.410 120.852 121.223 0.065 0.000 2.093 44 L HA 0.051 4.392 4.340 0.000 0.000 0.208 44 L C 2.772 179.733 176.870 0.151 0.000 1.085 44 L CA 1.542 56.478 54.840 0.159 0.000 0.755 44 L CB -0.503 41.645 42.059 0.148 0.000 0.904 44 L HN 0.366 nan 8.230 nan 0.000 0.435 45 L N 0.144 121.413 121.223 0.076 0.000 2.017 45 L HA -0.259 4.081 4.340 0.000 0.000 0.208 45 L C 2.606 179.491 176.870 0.026 0.000 1.073 45 L CA 1.844 56.718 54.840 0.057 0.000 0.745 45 L CB -0.751 41.325 42.059 0.029 0.000 0.894 45 L HN 0.282 nan 8.230 nan 0.000 0.432 46 Q N -0.534 119.265 119.800 -0.001 0.000 2.135 46 Q HA -0.296 4.044 4.340 0.000 0.000 0.204 46 Q C 2.300 178.254 176.000 -0.077 0.000 0.981 46 Q CA 2.246 58.031 55.803 -0.031 0.000 0.856 46 Q CB -0.125 28.593 28.738 -0.033 0.000 0.902 46 Q HN 0.626 nan 8.270 nan 0.000 0.425 47 K N -1.181 119.142 120.400 -0.129 0.000 2.137 47 K HA -0.091 4.230 4.320 0.000 0.000 0.202 47 K C 0.959 177.283 176.600 -0.461 0.000 1.052 47 K CA 0.883 56.970 56.287 -0.333 0.000 0.961 47 K CB 0.169 32.373 32.500 -0.492 0.000 0.741 47 K HN 0.232 nan 8.250 nan 0.000 0.452 48 Y N -0.158 120.134 120.300 -0.014 0.000 2.442 48 Y HA 0.306 4.856 4.550 0.000 0.000 0.250 48 Y C 0.663 176.556 175.900 -0.012 0.000 1.113 48 Y CA 0.284 58.376 58.100 -0.014 0.000 1.273 48 Y CB 1.245 39.695 38.460 -0.017 0.000 1.138 48 Y HN 0.251 nan 8.280 nan 0.000 0.522 49 G N 1.096 109.952 108.800 0.094 0.000 2.699 49 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 49 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 49 G C -2.011 172.922 174.900 0.055 0.000 1.301 49 G CA -0.504 44.630 45.100 0.057 0.000 0.816 49 G HN 0.003 nan 8.290 nan 0.000 0.595 50 P HA 0.025 nan 4.420 nan 0.000 0.226 50 P C 0.592 177.903 177.300 0.019 0.000 1.153 50 P CA 1.371 64.484 63.100 0.022 0.000 0.777 50 P CB 0.166 31.874 31.700 0.012 0.000 0.794 51 D N -0.382 120.032 120.400 0.023 0.000 2.340 51 D HA 0.048 4.688 4.640 0.000 0.000 0.220 51 D C 1.698 178.007 176.300 0.015 0.000 1.039 51 D CA 0.392 54.402 54.000 0.016 0.000 0.866 51 D CB 0.170 40.980 40.800 0.017 0.000 0.913 51 D HN 0.318 nan 8.370 nan 0.000 0.523 52 R N -0.674 119.841 120.500 0.024 0.000 2.513 52 R HA 0.201 4.542 4.340 0.000 0.000 0.245 52 R C -0.241 176.057 176.300 -0.005 0.000 0.908 52 R CA 0.122 56.225 56.100 0.004 0.000 1.023 52 R CB 2.073 32.383 30.300 0.016 0.000 1.338 52 R HN -0.125 nan 8.270 nan 0.000 0.575 53 V N 3.487 123.412 119.914 0.019 0.000 2.385 53 V HA 0.340 4.460 4.120 0.000 0.000 0.277 53 V C -0.465 175.636 176.094 0.011 0.000 1.012 53 V CA -0.626 61.683 62.300 0.015 0.000 0.832 53 V CB 1.320 33.168 31.823 0.041 0.000 1.028 53 V HN 0.170 nan 8.190 nan 0.000 0.436 54 M N 1.135 120.736 119.600 0.001 0.000 2.243 54 M HA 0.728 5.208 4.480 0.000 0.000 0.324 54 M C -1.115 175.185 176.300 0.001 0.000 1.031 54 M CA -0.532 54.769 55.300 0.001 0.000 0.949 54 M CB 1.857 34.456 32.600 -0.002 0.000 1.615 54 M HN 0.223 nan 8.290 nan 0.000 0.430 55 D N 3.701 124.102 120.400 0.002 0.000 2.389 55 D HA 0.304 4.945 4.640 0.000 0.000 0.247 55 D C 0.117 176.418 176.300 0.001 0.000 1.128 55 D CA 0.586 54.588 54.000 0.002 0.000 0.884 55 D CB 1.672 42.473 40.800 0.001 0.000 1.194 55 D HN 0.811 nan 8.370 nan 0.000 0.441 56 T N -0.817 113.739 114.554 0.003 0.000 2.940 56 T HA 0.690 5.040 4.350 0.000 0.000 0.288 56 T C -2.480 172.222 174.700 0.002 0.000 1.045 56 T CA -1.854 60.248 62.100 0.002 0.000 1.018 56 T CB 1.459 70.330 68.868 0.005 0.000 1.151 56 T HN -0.043 nan 8.240 nan 0.000 0.529 57 P HA 0.245 nan 4.420 nan 0.000 0.273 57 P C -0.482 176.819 177.300 0.001 0.000 1.250 57 P CA -0.709 62.391 63.100 -0.001 0.000 0.793 57 P CB 0.344 32.043 31.700 -0.001 0.000 1.011 58 L N 1.165 122.386 121.223 -0.004 0.000 2.384 58 L HA 0.262 4.602 4.340 0.000 0.000 0.258 58 L C -0.183 176.686 176.870 -0.002 0.000 1.266 58 L CA 0.362 55.197 54.840 -0.008 0.000 1.162 58 L CB -0.856 41.188 42.059 -0.024 0.000 1.375 58 L HN 0.250 nan 8.230 nan 0.000 0.420 59 S N 1.085 116.792 115.700 0.012 0.000 2.706 59 S HA 0.254 4.724 4.470 0.000 0.000 0.270 59 S C 0.416 175.038 174.600 0.038 0.000 1.163 59 S CA -0.677 57.537 58.200 0.023 0.000 1.042 59 S CB 1.338 64.549 63.200 0.019 0.000 1.079 59 S HN 0.579 nan 8.310 nan 0.000 0.474 60 E N 3.027 123.263 120.200 0.059 0.000 2.208 60 E HA 0.116 4.467 4.350 0.000 0.000 0.193 60 E C 2.065 178.703 176.600 0.063 0.000 0.988 60 E CA 1.396 57.841 56.400 0.074 0.000 0.828 60 E CB -0.125 29.644 29.700 0.116 0.000 0.763 60 E HN 0.709 nan 8.360 nan 0.000 0.478 61 A N 0.914 123.772 122.820 0.063 0.000 1.898 61 A HA -0.013 4.307 4.320 0.000 0.000 0.216 61 A C 2.340 179.942 177.584 0.029 0.000 1.181 61 A CA 1.637 53.705 52.037 0.052 0.000 0.620 61 A CB -0.723 18.310 19.000 0.056 0.000 0.819 61 A HN 0.286 nan 8.150 nan 0.000 0.442 62 A N 0.014 122.848 122.820 0.024 0.000 1.898 62 A HA -0.050 4.270 4.320 0.000 0.000 0.216 62 A C 2.122 179.710 177.584 0.007 0.000 1.181 62 A CA 1.463 53.507 52.037 0.011 0.000 0.620 62 A CB -0.587 18.418 19.000 0.009 0.000 0.819 62 A HN 0.488 nan 8.150 nan 0.000 0.442 63 I N -0.502 120.076 120.570 0.014 0.000 2.113 63 I HA -0.224 3.946 4.170 0.000 0.000 0.238 63 I C 2.392 178.509 176.117 0.000 0.000 1.070 63 I CA 1.413 62.719 61.300 0.009 0.000 1.332 63 I CB -0.456 37.556 38.000 0.020 0.000 1.044 63 I HN 0.157 nan 8.210 nan 0.000 0.402 64 V N 1.005 120.921 119.914 0.003 0.000 2.295 64 V HA -0.203 3.917 4.120 0.000 0.000 0.246 64 V C 2.563 178.646 176.094 -0.018 0.000 1.049 64 V CA 2.220 64.512 62.300 -0.013 0.000 1.024 64 V CB -1.466 30.348 31.823 -0.014 0.000 0.648 64 V HN 0.592 nan 8.190 nan 0.000 0.447 65 G N -0.500 108.294 108.800 -0.009 0.000 2.402 65 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 65 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 65 G C 1.767 176.655 174.900 -0.019 0.000 1.162 65 G CA 1.011 46.102 45.100 -0.015 0.000 0.777 65 G HN 0.602 nan 8.290 nan 0.000 0.539 66 A N 1.207 124.018 122.820 -0.016 0.000 1.902 66 A HA 0.278 4.598 4.320 0.000 0.000 0.217 66 A C 2.816 180.388 177.584 -0.019 0.000 1.181 66 A CA 2.191 54.217 52.037 -0.019 0.000 0.623 66 A CB -0.786 18.204 19.000 -0.016 0.000 0.818 66 A HN 0.776 nan 8.150 nan 0.000 0.443 67 A N -0.248 122.562 122.820 -0.018 0.000 1.908 67 A HA -0.093 4.227 4.320 0.000 0.000 0.218 67 A C 2.158 179.732 177.584 -0.018 0.000 1.181 67 A CA 1.595 53.620 52.037 -0.020 0.000 0.627 67 A CB -0.570 18.414 19.000 -0.026 0.000 0.818 67 A HN 0.525 nan 8.150 nan 0.000 0.445 68 L N -0.171 121.039 121.223 -0.021 0.000 2.017 68 L HA -0.133 4.208 4.340 0.000 0.000 0.208 68 L C 2.390 179.253 176.870 -0.012 0.000 1.073 68 L CA 2.499 57.327 54.840 -0.019 0.000 0.745 68 L CB -1.576 40.467 42.059 -0.028 0.000 0.894 68 L HN 0.408 nan 8.230 nan 0.000 0.432 69 G N -0.234 108.554 108.800 -0.019 0.000 2.418 69 G HA2 -0.303 3.657 3.960 0.000 0.000 0.217 69 G HA3 -0.303 3.657 3.960 0.000 0.000 0.217 69 G C 1.584 176.496 174.900 0.019 0.000 1.158 69 G CA 0.950 46.040 45.100 -0.017 0.000 0.771 69 G HN 0.381 nan 8.290 nan 0.000 0.545 70 M N 0.802 120.411 119.600 0.014 0.000 2.117 70 M HA 0.012 4.492 4.480 0.000 0.000 0.262 70 M C 3.052 179.390 176.300 0.063 0.000 1.065 70 M CA 1.454 56.777 55.300 0.039 0.000 1.114 70 M CB -0.254 32.353 32.600 0.012 0.000 1.361 70 M HN 0.298 nan 8.290 nan 0.000 0.408 71 A N 0.398 123.237 122.820 0.033 0.000 1.902 71 A HA -0.017 4.303 4.320 0.000 0.000 0.217 71 A C 2.374 179.990 177.584 0.053 0.000 1.181 71 A CA 1.841 53.895 52.037 0.028 0.000 0.623 71 A CB -0.910 18.094 19.000 0.008 0.000 0.818 71 A HN 0.495 nan 8.150 nan 0.000 0.443 72 A N -1.594 121.269 122.820 0.071 0.000 1.969 72 A HA -0.182 4.138 4.320 0.000 0.000 0.218 72 A C 2.125 179.799 177.584 0.149 0.000 1.169 72 A CA 1.680 53.786 52.037 0.116 0.000 0.635 72 A CB -0.774 18.273 19.000 0.079 0.000 0.810 72 A HN 0.765 nan 8.150 nan 0.000 0.445 73 H N -1.641 117.455 119.070 0.043 0.000 2.384 73 H HA 0.125 4.681 4.556 0.000 0.000 0.300 73 H C 1.554 176.900 175.328 0.030 0.000 1.057 73 H CA 1.869 57.942 56.048 0.042 0.000 1.370 73 H CB 0.361 30.133 29.762 0.018 0.000 1.417 73 H HN 0.461 nan 8.280 nan 0.000 0.527 74 G N 0.086 108.885 108.800 -0.002 0.000 4.258 74 G HA2 0.052 4.012 3.960 0.000 0.000 0.208 74 G HA3 0.052 4.012 3.960 0.000 0.000 0.208 74 G C -0.024 174.879 174.900 0.005 0.000 0.777 74 G CA -0.233 44.829 45.100 -0.064 0.000 0.836 74 G HN 0.150 nan 8.290 nan 0.000 0.499 75 L N 0.480 121.731 121.223 0.047 0.000 2.448 75 L HA 0.666 5.006 4.340 0.000 0.000 0.258 75 L C 0.508 177.374 176.870 -0.007 0.000 1.104 75 L CA -0.947 53.903 54.840 0.017 0.000 0.800 75 L CB 0.969 43.042 42.059 0.024 0.000 1.241 75 L HN -0.063 nan 8.230 nan 0.000 0.472 76 R N 1.478 121.961 120.500 -0.029 0.000 2.564 76 R HA 0.285 4.625 4.340 0.000 0.000 0.282 76 R C -2.548 173.718 176.300 -0.057 0.000 1.573 76 R CA -1.544 54.529 56.100 -0.044 0.000 1.588 76 R CB 0.732 30.998 30.300 -0.057 0.000 1.154 76 R HN 0.319 nan 8.270 nan 0.000 0.606 77 P HA 0.080 nan 4.420 nan 0.000 0.275 77 P C -0.300 176.960 177.300 -0.066 0.000 1.227 77 P CA -0.223 62.846 63.100 -0.052 0.000 0.781 77 P CB 1.729 33.408 31.700 -0.035 0.000 0.906 78 V N 2.900 122.770 119.914 -0.074 0.000 2.284 78 V HA 0.413 4.534 4.120 0.000 0.000 0.274 78 V C 0.643 176.701 176.094 -0.059 0.000 1.023 78 V CA -0.742 61.507 62.300 -0.084 0.000 0.808 78 V CB 0.637 32.393 31.823 -0.112 0.000 1.035 78 V HN 0.717 nan 8.190 nan 0.000 0.445 79 A N 3.798 126.590 122.820 -0.047 0.000 2.340 79 A HA 0.688 5.008 4.320 0.000 0.000 0.268 79 A C -0.006 177.569 177.584 -0.014 0.000 1.100 79 A CA -0.323 51.697 52.037 -0.027 0.000 0.803 79 A CB 0.699 19.684 19.000 -0.026 0.000 1.043 79 A HN 0.792 nan 8.150 nan 0.000 0.488 80 E N 1.715 121.918 120.200 0.006 0.000 2.199 80 E HA 0.497 4.847 4.350 0.000 0.000 0.269 80 E C -1.426 175.205 176.600 0.051 0.000 0.899 80 E CA -0.652 55.764 56.400 0.028 0.000 0.772 80 E CB 0.950 30.670 29.700 0.033 0.000 1.155 80 E HN 0.481 nan 8.360 nan 0.000 0.408 81 I N 4.671 125.283 120.570 0.071 0.000 2.355 81 I HA 0.065 4.235 4.170 0.000 0.000 0.288 81 I C 1.335 177.546 176.117 0.157 0.000 0.999 81 I CA -0.044 61.327 61.300 0.118 0.000 1.163 81 I CB 1.203 39.267 38.000 0.106 0.000 1.316 81 I HN 0.864 nan 8.210 nan 0.000 0.454 82 Q N 4.259 124.190 119.800 0.219 0.000 2.156 82 Q HA -0.136 4.204 4.340 0.000 0.000 0.211 82 Q C -0.595 175.492 176.000 0.145 0.000 0.995 82 Q CA 2.061 58.008 55.803 0.240 0.000 0.877 82 Q CB 0.260 29.222 28.738 0.372 0.000 0.920 82 Q HN 0.519 nan 8.270 nan 0.000 0.416 83 F N -3.154 116.977 119.950 0.303 0.000 2.581 83 F HA 0.411 4.938 4.527 0.000 0.000 0.311 83 F C 0.450 176.271 175.800 0.035 0.000 1.113 83 F CA -0.359 57.725 58.000 0.140 0.000 0.935 83 F CB 1.299 40.318 39.000 0.032 0.000 1.232 83 F HN -0.132 nan 8.300 nan 0.000 0.445 84 A N 1.237 124.136 122.820 0.132 0.000 1.986 84 A HA -0.206 4.114 4.320 0.000 0.000 0.220 84 A C 1.550 179.108 177.584 -0.044 0.000 1.171 84 A CA 2.350 54.432 52.037 0.075 0.000 0.640 84 A CB -0.740 18.309 19.000 0.082 0.000 0.811 84 A HN 0.862 nan 8.150 nan 0.000 0.451 85 D N -1.518 118.826 120.400 -0.095 0.000 2.265 85 D HA -0.141 4.499 4.640 0.000 0.000 0.208 85 D C 0.540 176.738 176.300 -0.170 0.000 0.977 85 D CA 1.105 54.988 54.000 -0.195 0.000 0.871 85 D CB -0.307 40.286 40.800 -0.345 0.000 0.925 85 D HN 0.663 nan 8.370 nan 0.000 0.485 86 Y N -0.215 120.185 120.300 0.166 0.000 2.532 86 Y HA 0.266 4.816 4.550 0.000 0.000 0.283 86 Y C 1.427 177.343 175.900 0.027 0.000 1.181 86 Y CA -0.917 57.271 58.100 0.148 0.000 1.256 86 Y CB -0.280 38.304 38.460 0.207 0.000 1.112 86 Y HN -0.054 nan 8.280 nan 0.000 0.521 87 I N -0.719 119.801 120.570 -0.084 0.000 2.546 87 I HA -0.167 4.003 4.170 0.000 0.000 0.255 87 I C 1.575 177.727 176.117 0.058 0.000 1.163 87 I CA 1.117 62.397 61.300 -0.032 0.000 1.457 87 I CB -0.405 37.593 38.000 -0.003 0.000 1.092 87 I HN 0.020 nan 8.210 nan 0.000 0.434 88 F N 1.505 121.629 119.950 0.290 0.000 2.126 88 F HA -0.078 4.449 4.527 0.000 0.000 0.299 88 F C -0.176 175.751 175.800 0.212 0.000 1.096 88 F CA 1.217 59.334 58.000 0.196 0.000 1.255 88 F CB -2.742 36.275 39.000 0.028 0.000 0.997 88 F HN 0.178 nan 8.300 nan 0.000 0.479 89 P HA -0.061 nan 4.420 nan 0.000 0.222 89 P C 1.325 178.748 177.300 0.205 0.000 1.147 89 P CA 1.670 64.908 63.100 0.230 0.000 0.790 89 P CB -0.145 31.660 31.700 0.175 0.000 0.780 90 G N -2.678 106.254 108.800 0.219 0.000 3.605 90 G HA2 -0.023 3.937 3.960 0.000 0.000 0.277 90 G HA3 -0.023 3.937 3.960 0.000 0.000 0.277 90 G C 0.687 175.710 174.900 0.204 0.000 1.093 90 G CA -0.277 44.923 45.100 0.166 0.000 0.821 90 G HN 0.071 nan 8.290 nan 0.000 0.532 91 F N 1.155 121.186 119.950 0.135 0.000 2.134 91 F HA -0.057 4.470 4.527 0.000 0.000 0.299 91 F C 2.112 177.984 175.800 0.118 0.000 1.097 91 F CA 1.801 59.896 58.000 0.158 0.000 1.264 91 F CB 0.192 39.328 39.000 0.227 0.000 1.001 91 F HN 0.291 nan 8.300 nan 0.000 0.479 92 D N -0.863 119.661 120.400 0.206 0.000 2.144 92 D HA -0.178 4.462 4.640 0.000 0.000 0.199 92 D C 2.114 178.418 176.300 0.007 0.000 0.984 92 D CA 1.084 55.140 54.000 0.093 0.000 0.834 92 D CB -0.052 40.816 40.800 0.114 0.000 0.955 92 D HN 0.159 nan 8.370 nan 0.000 0.465 93 Q N -0.203 119.608 119.800 0.018 0.000 2.096 93 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 93 Q C 2.275 178.240 176.000 -0.059 0.000 0.982 93 Q CA 0.708 56.504 55.803 -0.011 0.000 0.850 93 Q CB -0.630 28.110 28.738 0.004 0.000 0.901 93 Q HN 0.367 nan 8.270 nan 0.000 0.422 94 L N 0.383 121.545 121.223 -0.103 0.000 2.027 94 L HA -0.130 4.210 4.340 0.000 0.000 0.206 94 L C 2.259 179.010 176.870 -0.198 0.000 1.074 94 L CA 1.650 56.388 54.840 -0.169 0.000 0.745 94 L CB -0.545 41.376 42.059 -0.229 0.000 0.898 94 L HN 0.163 nan 8.230 nan 0.000 0.433 95 V N -5.021 114.726 119.914 -0.278 0.000 2.878 95 V HA 0.061 4.181 4.120 0.000 0.000 0.250 95 V C 2.000 178.040 176.094 -0.089 0.000 1.075 95 V CA 1.452 63.625 62.300 -0.211 0.000 1.096 95 V CB -0.185 31.454 31.823 -0.306 0.000 0.724 95 V HN 0.367 nan 8.190 nan 0.000 0.467 96 S N -0.669 114.995 115.700 -0.059 0.000 2.456 96 S HA 0.091 4.562 4.470 0.000 0.000 0.224 96 S C 1.935 176.529 174.600 -0.009 0.000 1.035 96 S CA 0.623 58.816 58.200 -0.012 0.000 0.940 96 S CB 0.030 63.237 63.200 0.012 0.000 0.799 96 S HN 0.570 nan 8.310 nan 0.000 0.508 97 Q N 0.547 120.333 119.800 -0.023 0.000 2.263 97 Q HA 0.196 4.537 4.340 0.000 0.000 0.196 97 Q C 2.423 178.410 176.000 -0.021 0.000 0.965 97 Q CA 0.764 56.555 55.803 -0.020 0.000 0.851 97 Q CB -0.710 28.013 28.738 -0.026 0.000 0.948 97 Q HN 0.333 nan 8.270 nan 0.000 0.516 98 V N 1.736 121.627 119.914 -0.038 0.000 2.223 98 V HA -0.248 3.872 4.120 0.000 0.000 0.244 98 V C 2.429 178.506 176.094 -0.028 0.000 1.045 98 V CA 2.174 64.451 62.300 -0.038 0.000 1.000 98 V CB -1.258 30.526 31.823 -0.065 0.000 0.635 98 V HN 0.358 nan 8.190 nan 0.000 0.445 99 A N -0.342 122.451 122.820 -0.044 0.000 1.940 99 A HA -0.240 4.081 4.320 0.000 0.000 0.219 99 A C 2.138 179.719 177.584 -0.005 0.000 1.176 99 A CA 2.087 54.103 52.037 -0.035 0.000 0.631 99 A CB -0.392 18.576 19.000 -0.053 0.000 0.814 99 A HN 0.625 nan 8.150 nan 0.000 0.446 100 K N -1.061 119.348 120.400 0.015 0.000 2.358 100 K HA 0.244 4.564 4.320 0.000 0.000 0.197 100 K C 1.386 178.050 176.600 0.106 0.000 1.025 100 K CA -0.114 56.214 56.287 0.068 0.000 1.104 100 K CB 0.102 32.644 32.500 0.069 0.000 0.855 100 K HN 0.324 nan 8.250 nan 0.000 0.531 101 L N 2.046 123.313 121.223 0.074 0.000 1.970 101 L HA -0.190 4.151 4.340 0.000 0.000 0.212 101 L C 2.371 179.321 176.870 0.133 0.000 1.071 101 L CA 1.860 56.754 54.840 0.089 0.000 0.751 101 L CB -0.367 41.732 42.059 0.067 0.000 0.889 101 L HN 0.096 nan 8.230 nan 0.000 0.432 102 R N -2.113 118.462 120.500 0.124 0.000 2.083 102 R HA -0.260 4.081 4.340 0.000 0.000 0.237 102 R C 2.417 178.802 176.300 0.140 0.000 1.137 102 R CA 2.070 58.242 56.100 0.121 0.000 0.951 102 R CB -0.680 29.678 30.300 0.095 0.000 0.851 102 R HN 0.486 nan 8.270 nan 0.000 0.434 103 Y N 1.696 122.012 120.300 0.026 0.000 2.114 103 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 103 Y C 2.513 178.430 175.900 0.028 0.000 1.143 103 Y CA 2.432 60.544 58.100 0.020 0.000 1.135 103 Y CB -0.278 38.189 38.460 0.012 0.000 0.980 103 Y HN 0.128 nan 8.280 nan 0.000 0.499 104 R N -0.182 120.397 120.500 0.132 0.000 2.189 104 R HA -0.076 4.264 4.340 0.000 0.000 0.223 104 R C 1.680 177.990 176.300 0.017 0.000 1.092 104 R CA 1.561 57.686 56.100 0.042 0.000 0.989 104 R CB -0.867 29.489 30.300 0.094 0.000 0.876 104 R HN 0.378 nan 8.270 nan 0.000 0.457 105 S N -0.779 114.959 115.700 0.064 0.000 2.577 105 S HA 0.236 4.706 4.470 0.000 0.000 0.219 105 S C 1.221 175.826 174.600 0.008 0.000 0.962 105 S CA -0.084 58.177 58.200 0.102 0.000 0.921 105 S CB 0.518 63.888 63.200 0.283 0.000 0.789 105 S HN 0.628 nan 8.310 nan 0.000 0.497 106 G N 0.856 109.620 108.800 -0.059 0.000 2.225 106 G HA2 0.031 3.991 3.960 0.000 0.000 0.267 106 G HA3 0.031 3.991 3.960 0.000 0.000 0.267 106 G C 1.077 175.938 174.900 -0.064 0.000 1.024 106 G CA 0.320 45.364 45.100 -0.092 0.000 0.784 106 G HN 1.882 nan 8.290 nan 0.000 0.507 107 G N -1.623 107.158 108.800 -0.032 0.000 2.176 107 G HA2 -0.324 3.637 3.960 0.000 0.000 0.253 107 G HA3 -0.324 3.637 3.960 0.000 0.000 0.253 107 G C 1.022 175.871 174.900 -0.087 0.000 0.979 107 G CA 1.282 46.363 45.100 -0.032 0.000 0.641 107 G HN 0.907 nan 8.290 nan 0.000 0.530 108 Q N -1.348 118.366 119.800 -0.143 0.000 2.172 108 Q HA 0.204 4.544 4.340 0.000 0.000 0.200 108 Q C 0.288 175.930 176.000 -0.596 0.000 0.964 108 Q CA 0.860 56.436 55.803 -0.379 0.000 0.855 108 Q CB 0.172 28.622 28.738 -0.479 0.000 0.918 108 Q HN 0.569 nan 8.270 nan 0.000 0.444 109 F N -0.020 119.925 119.950 -0.007 0.000 2.532 109 F HA 0.340 4.868 4.527 0.000 0.000 0.321 109 F C 0.304 176.103 175.800 -0.001 0.000 1.089 109 F CA -0.908 57.090 58.000 -0.004 0.000 0.926 109 F CB 1.970 40.971 39.000 0.002 0.000 1.168 109 F HN -0.230 nan 8.300 nan 0.000 0.459 110 T N -0.971 113.691 114.554 0.179 0.000 2.916 110 T HA 0.833 5.183 4.350 0.000 0.000 0.292 110 T C -0.802 173.946 174.700 0.079 0.000 1.064 110 T CA -0.991 61.166 62.100 0.096 0.000 1.011 110 T CB 1.912 70.806 68.868 0.043 0.000 1.152 110 T HN 0.799 nan 8.240 nan 0.000 0.510 111 A N 2.414 125.261 122.820 0.044 0.000 3.204 111 A HA 0.561 4.881 4.320 0.000 0.000 0.327 111 A C -2.523 175.062 177.584 0.001 0.000 0.998 111 A CA -1.568 50.482 52.037 0.022 0.000 0.891 111 A CB 0.207 19.214 19.000 0.012 0.000 1.061 111 A HN 0.665 nan 8.150 nan 0.000 0.478 112 P HA 0.293 nan 4.420 nan 0.000 0.249 112 P C -0.807 176.476 177.300 -0.029 0.000 1.737 112 P CA 0.180 63.269 63.100 -0.018 0.000 1.128 112 P CB -0.327 31.363 31.700 -0.018 0.000 1.942 113 L N 0.888 122.090 121.223 -0.035 0.000 2.350 113 L HA 0.815 5.156 4.340 0.000 0.000 0.260 113 L C -0.974 175.861 176.870 -0.059 0.000 1.015 113 L CA -1.247 53.565 54.840 -0.047 0.000 0.821 113 L CB 1.694 43.728 42.059 -0.040 0.000 1.370 113 L HN -0.202 nan 8.230 nan 0.000 0.416 114 V N 1.328 121.200 119.914 -0.071 0.000 2.656 114 V HA 0.661 4.781 4.120 0.000 0.000 0.307 114 V C -0.640 175.413 176.094 -0.068 0.000 1.051 114 V CA -0.595 61.659 62.300 -0.077 0.000 0.893 114 V CB 2.064 33.815 31.823 -0.121 0.000 0.999 114 V HN 0.628 nan 8.190 nan 0.000 0.426 115 V N 5.319 125.197 119.914 -0.060 0.000 2.304 115 V HA 0.462 4.582 4.120 0.000 0.000 0.278 115 V C 0.234 176.323 176.094 -0.008 0.000 1.018 115 V CA -0.669 61.596 62.300 -0.059 0.000 0.814 115 V CB 1.119 32.870 31.823 -0.119 0.000 1.021 115 V HN 0.786 nan 8.190 nan 0.000 0.440 116 R N 5.549 126.063 120.500 0.023 0.000 2.410 116 R HA 0.849 5.189 4.340 0.000 0.000 0.288 116 R C -0.325 176.022 176.300 0.078 0.000 1.051 116 R CA -0.321 55.840 56.100 0.102 0.000 1.021 116 R CB 1.373 31.720 30.300 0.079 0.000 1.032 116 R HN 0.840 nan 8.270 nan 0.000 0.481 117 M N 0.134 119.789 119.600 0.092 0.000 2.333 117 M HA 0.434 4.914 4.480 0.000 0.000 0.286 117 M C -2.982 173.314 176.300 -0.008 0.000 1.113 117 M CA -2.427 52.903 55.300 0.050 0.000 0.959 117 M CB 2.625 35.258 32.600 0.056 0.000 1.776 117 M HN 0.169 nan 8.290 nan 0.000 0.492 118 P HA 0.410 nan 4.420 nan 0.000 0.275 118 P C -0.865 176.325 177.300 -0.185 0.000 1.228 118 P CA -0.010 62.936 63.100 -0.257 0.000 0.786 118 P CB 1.290 32.717 31.700 -0.455 0.000 0.927 119 S N 0.728 116.300 115.700 -0.214 0.000 2.776 119 S HA 0.864 5.334 4.470 0.000 0.000 0.292 119 S C -0.225 174.300 174.600 -0.124 0.000 1.187 119 S CA -0.232 57.907 58.200 -0.101 0.000 0.834 119 S CB 0.943 64.119 63.200 -0.040 0.000 1.199 119 S HN 0.849 nan 8.310 nan 0.000 0.514 120 G N -0.866 107.891 108.800 -0.071 0.000 2.733 120 G HA2 0.401 4.362 3.960 0.000 0.000 0.686 120 G HA3 0.401 4.362 3.960 0.000 0.000 0.686 120 G C 0.206 175.026 174.900 -0.132 0.000 1.373 120 G CA -0.150 44.905 45.100 -0.074 0.000 0.838 120 G HN 1.604 nan 8.290 nan 0.000 0.588 121 G N -1.061 107.670 108.800 -0.115 0.000 2.630 121 G HA2 0.736 4.696 3.960 0.000 0.000 0.223 121 G HA3 0.736 4.696 3.960 0.000 0.000 0.223 121 G C 1.576 176.450 174.900 -0.044 0.000 1.434 121 G CA 1.026 45.957 45.100 -0.281 0.000 1.057 121 G HN 2.643 nan 8.290 nan 0.000 0.570 122 G N -2.577 106.269 108.800 0.078 0.000 2.148 122 G HA2 -0.078 3.882 3.960 0.000 0.000 0.254 122 G HA3 -0.078 3.882 3.960 0.000 0.000 0.254 122 G C 0.695 175.633 174.900 0.064 0.000 0.981 122 G CA 1.167 46.326 45.100 0.098 0.000 0.670 122 G HN 1.972 nan 8.290 nan 0.000 0.528 123 V N -3.729 116.212 119.914 0.046 0.000 3.078 123 V HA 0.576 4.697 4.120 0.000 0.000 0.344 123 V C 1.077 177.253 176.094 0.136 0.000 1.409 123 V CA 0.486 62.843 62.300 0.095 0.000 1.146 123 V CB -0.298 31.598 31.823 0.122 0.000 1.126 123 V HN 0.532 nan 8.190 nan 0.000 0.513 124 R N 0.419 120.989 120.500 0.116 0.000 3.416 124 R HA -0.170 4.170 4.340 0.000 0.000 0.263 124 R C 1.252 177.739 176.300 0.312 0.000 1.053 124 R CA 0.711 56.915 56.100 0.173 0.000 0.705 124 R CB -1.859 28.546 30.300 0.174 0.000 1.124 124 R HN 0.806 nan 8.270 nan 0.000 0.444 125 G N -0.121 108.791 108.800 0.186 0.000 3.042 125 G HA2 0.360 4.320 3.960 0.000 0.000 0.212 125 G HA3 0.360 4.320 3.960 0.000 0.000 0.212 125 G C 1.017 175.990 174.900 0.121 0.000 1.166 125 G CA 0.599 45.809 45.100 0.182 0.000 0.767 125 G HN 0.763 nan 8.290 nan 0.000 0.546 126 G N 0.316 109.261 108.800 0.242 0.000 2.575 126 G HA2 -0.353 3.607 3.960 0.000 0.000 0.267 126 G HA3 -0.353 3.607 3.960 0.000 0.000 0.267 126 G C 0.746 175.802 174.900 0.259 0.000 1.264 126 G CA 0.431 45.687 45.100 0.259 0.000 0.935 126 G HN 0.322 nan 8.290 nan 0.000 0.568 127 H N -0.199 118.915 119.070 0.073 0.000 2.387 127 H HA 0.032 4.589 4.556 0.000 0.000 0.299 127 H C 2.055 177.248 175.328 -0.224 0.000 1.090 127 H CA 2.077 58.117 56.048 -0.013 0.000 1.332 127 H CB -0.214 29.590 29.762 0.069 0.000 1.386 127 H HN 0.633 nan 8.280 nan 0.000 0.516 128 H N -1.513 117.584 119.070 0.044 0.000 2.512 128 H HA 0.250 4.806 4.556 0.000 0.000 0.276 128 H C 0.146 175.392 175.328 -0.137 0.000 1.126 128 H CA 0.015 56.009 56.048 -0.090 0.000 1.060 128 H CB 0.328 30.057 29.762 -0.054 0.000 1.646 128 H HN 0.454 nan 8.280 nan 0.000 0.571 129 H N -1.310 117.661 119.070 -0.165 0.000 2.865 129 H HA 0.264 4.820 4.556 0.000 0.000 0.247 129 H C 0.344 175.652 175.328 -0.035 0.000 1.181 129 H CA 0.036 55.990 56.048 -0.157 0.000 0.975 129 H CB 1.151 30.792 29.762 -0.202 0.000 1.899 129 H HN 0.152 nan 8.280 nan 0.000 0.651 130 S N -0.430 115.221 115.700 -0.082 0.000 2.661 130 S HA 0.033 4.503 4.470 0.000 0.000 0.275 130 S C 0.536 174.972 174.600 -0.275 0.000 1.075 130 S CA -0.376 57.600 58.200 -0.372 0.000 1.251 130 S CB 1.128 63.653 63.200 -1.124 0.000 1.167 130 S HN 0.292 nan 8.310 nan 0.000 0.648 131 Q N 1.697 121.428 119.800 -0.115 0.000 2.428 131 Q HA 0.273 4.614 4.340 0.000 0.000 0.276 131 Q C -0.643 175.374 176.000 0.028 0.000 1.059 131 Q CA 0.462 56.260 55.803 -0.008 0.000 0.923 131 Q CB 0.353 29.106 28.738 0.025 0.000 1.283 131 Q HN 0.088 nan 8.270 nan 0.000 0.447 132 S N 2.659 118.403 115.700 0.072 0.000 2.252 132 S HA 0.211 4.681 4.470 0.000 0.000 0.187 132 S C -2.060 172.576 174.600 0.060 0.000 1.587 132 S CA -0.882 57.362 58.200 0.074 0.000 1.215 132 S CB 0.971 64.226 63.200 0.093 0.000 1.085 132 S HN 0.501 nan 8.310 nan 0.000 0.466 133 P HA 0.057 nan 4.420 nan 0.000 0.257 133 P C 1.151 178.189 177.300 -0.435 0.000 1.325 133 P CA -0.023 63.046 63.100 -0.053 0.000 0.850 133 P CB 0.232 31.956 31.700 0.038 0.000 1.324 134 E N 0.928 120.990 120.200 -0.231 0.000 2.187 134 E HA -0.234 4.116 4.350 0.000 0.000 0.199 134 E C 1.720 178.198 176.600 -0.202 0.000 1.004 134 E CA 1.703 57.992 56.400 -0.185 0.000 0.813 134 E CB -1.311 28.365 29.700 -0.040 0.000 0.736 134 E HN 0.220 nan 8.360 nan 0.000 0.468 135 A N 2.242 124.965 122.820 -0.161 0.000 1.908 135 A HA -0.230 4.090 4.320 0.000 0.000 0.218 135 A C 2.091 179.629 177.584 -0.076 0.000 1.181 135 A CA 1.716 53.694 52.037 -0.097 0.000 0.627 135 A CB -0.954 17.950 19.000 -0.160 0.000 0.818 135 A HN 0.341 nan 8.150 nan 0.000 0.445 136 H N -1.318 117.686 119.070 -0.111 0.000 2.387 136 H HA -0.137 4.420 4.556 0.000 0.000 0.299 136 H C 1.871 177.328 175.328 0.216 0.000 1.099 136 H CA 1.843 57.936 56.048 0.076 0.000 1.315 136 H CB -0.374 29.453 29.762 0.109 0.000 1.380 136 H HN 0.603 nan 8.280 nan 0.000 0.513 137 F N -0.117 120.019 119.950 0.310 0.000 2.149 137 F HA -0.054 4.473 4.527 0.000 0.000 0.294 137 F C 2.704 178.566 175.800 0.104 0.000 1.095 137 F CA 0.169 58.261 58.000 0.153 0.000 1.276 137 F CB -1.258 37.788 39.000 0.077 0.000 1.023 137 F HN -0.130 nan 8.300 nan 0.000 0.480 138 V N -0.071 119.991 119.914 0.246 0.000 2.469 138 V HA -0.307 3.813 4.120 0.000 0.000 0.251 138 V C 2.298 178.525 176.094 0.222 0.000 1.064 138 V CA 2.277 64.680 62.300 0.172 0.000 1.066 138 V CB -0.977 30.914 31.823 0.113 0.000 0.667 138 V HN 0.401 nan 8.190 nan 0.000 0.461 139 H N 0.128 119.285 119.070 0.144 0.000 2.524 139 H HA 0.013 4.569 4.556 0.000 0.000 0.282 139 H C 0.823 176.225 175.328 0.123 0.000 1.016 139 H CA 0.905 57.032 56.048 0.132 0.000 1.270 139 H CB -0.115 29.728 29.762 0.135 0.000 1.394 139 H HN 0.379 nan 8.280 nan 0.000 0.568 140 T N 1.982 116.602 114.554 0.111 0.000 2.762 140 T HA 0.519 4.870 4.350 0.000 0.000 0.303 140 T C -0.075 174.614 174.700 -0.018 0.000 0.977 140 T CA -0.034 62.078 62.100 0.020 0.000 0.961 140 T CB 0.542 69.456 68.868 0.077 0.000 0.944 140 T HN 0.485 nan 8.240 nan 0.000 0.481 141 A N 2.489 125.258 122.820 -0.085 0.000 2.540 141 A HA 0.523 4.843 4.320 0.000 0.000 0.239 141 A C 1.557 179.089 177.584 -0.086 0.000 1.061 141 A CA 0.438 52.417 52.037 -0.097 0.000 0.758 141 A CB -0.531 18.368 19.000 -0.169 0.000 0.991 141 A HN 1.442 nan 8.150 nan 0.000 0.502 142 G N 0.866 109.629 108.800 -0.063 0.000 2.201 142 G HA2 -0.148 3.812 3.960 0.000 0.000 0.212 142 G HA3 -0.148 3.812 3.960 0.000 0.000 0.212 142 G C -0.083 174.802 174.900 -0.026 0.000 0.994 142 G CA 0.082 45.156 45.100 -0.044 0.000 0.644 142 G HN 0.860 nan 8.290 nan 0.000 0.508 143 L N 0.977 122.190 121.223 -0.018 0.000 2.322 143 L HA 0.568 4.908 4.340 0.000 0.000 0.281 143 L C 0.353 177.220 176.870 -0.005 0.000 1.014 143 L CA -0.899 53.929 54.840 -0.020 0.000 0.815 143 L CB 1.797 43.843 42.059 -0.021 0.000 1.247 143 L HN -0.039 nan 8.230 nan 0.000 0.421 144 K N 2.117 122.509 120.400 -0.015 0.000 2.143 144 K HA 0.632 4.952 4.320 0.000 0.000 0.272 144 K C -1.072 175.518 176.600 -0.017 0.000 1.001 144 K CA -0.580 55.703 56.287 -0.006 0.000 0.915 144 K CB 2.130 34.630 32.500 -0.001 0.000 1.047 144 K HN 0.256 nan 8.250 nan 0.000 0.458 145 V N 3.071 122.968 119.914 -0.029 0.000 2.525 145 V HA 0.338 4.458 4.120 0.000 0.000 0.299 145 V C -0.723 175.302 176.094 -0.115 0.000 1.034 145 V CA -0.939 61.327 62.300 -0.057 0.000 0.863 145 V CB 1.803 33.597 31.823 -0.047 0.000 0.999 145 V HN 0.436 nan 8.190 nan 0.000 0.423 146 V N 3.225 123.067 119.914 -0.120 0.000 2.656 146 V HA 0.901 5.021 4.120 0.000 0.000 0.307 146 V C 0.005 175.888 176.094 -0.352 0.000 1.051 146 V CA -0.511 61.670 62.300 -0.199 0.000 0.893 146 V CB 2.050 33.812 31.823 -0.102 0.000 0.999 146 V HN 1.015 nan 8.190 nan 0.000 0.426 147 A N 4.207 126.835 122.820 -0.320 0.000 2.375 147 A HA 0.798 5.118 4.320 0.000 0.000 0.291 147 A C -0.545 176.912 177.584 -0.212 0.000 1.160 147 A CA -0.527 51.346 52.037 -0.275 0.000 0.747 147 A CB 1.337 20.283 19.000 -0.090 0.000 1.170 147 A HN 1.257 nan 8.150 nan 0.000 0.458 148 V N 1.157 120.881 119.914 -0.317 0.000 2.997 148 V HA 0.845 4.965 4.120 0.000 0.000 0.311 148 V C 0.678 176.723 176.094 -0.081 0.000 1.066 148 V CA 0.334 62.537 62.300 -0.163 0.000 1.039 148 V CB 1.536 33.266 31.823 -0.154 0.000 1.081 148 V HN 1.328 nan 8.190 nan 0.000 0.467 149 S N -0.586 115.105 115.700 -0.015 0.000 2.817 149 S HA 0.291 4.761 4.470 0.000 0.000 0.262 149 S C 0.482 175.097 174.600 0.025 0.000 1.051 149 S CA 0.365 58.561 58.200 -0.007 0.000 1.185 149 S CB -0.177 63.028 63.200 0.008 0.000 1.152 149 S HN 1.599 nan 8.310 nan 0.000 0.653 150 T N -1.449 113.142 114.554 0.061 0.000 2.903 150 T HA 0.640 4.990 4.350 0.000 0.000 0.299 150 T C -2.850 171.929 174.700 0.133 0.000 1.093 150 T CA -1.665 60.495 62.100 0.099 0.000 1.002 150 T CB 1.713 70.660 68.868 0.132 0.000 1.127 150 T HN -0.270 nan 8.240 nan 0.000 0.488 151 P HA -0.065 nan 4.420 nan 0.000 0.216 151 P C 1.004 178.429 177.300 0.209 0.000 1.150 151 P CA 0.697 63.894 63.100 0.161 0.000 0.837 151 P CB -0.131 31.657 31.700 0.148 0.000 0.786 152 Y N 1.059 121.435 120.300 0.126 0.000 2.145 152 Y HA -0.218 4.332 4.550 0.000 0.000 0.286 152 Y C 1.848 177.883 175.900 0.225 0.000 1.145 152 Y CA 1.786 59.995 58.100 0.181 0.000 1.148 152 Y CB -0.825 37.699 38.460 0.107 0.000 0.981 152 Y HN -0.087 nan 8.280 nan 0.000 0.507 153 D N 0.016 120.531 120.400 0.192 0.000 2.144 153 D HA -0.146 4.495 4.640 0.000 0.000 0.200 153 D C 2.301 178.659 176.300 0.097 0.000 0.978 153 D CA 1.254 55.318 54.000 0.106 0.000 0.833 153 D CB -0.564 40.320 40.800 0.140 0.000 0.961 153 D HN 0.479 nan 8.370 nan 0.000 0.470 154 A N 1.657 124.557 122.820 0.133 0.000 1.859 154 A HA -0.276 4.044 4.320 0.000 0.000 0.217 154 A C 2.130 179.788 177.584 0.124 0.000 1.198 154 A CA 2.274 54.435 52.037 0.206 0.000 0.629 154 A CB -0.614 18.494 19.000 0.180 0.000 0.830 154 A HN 0.225 nan 8.150 nan 0.000 0.446 155 K N -0.887 119.517 120.400 0.007 0.000 2.002 155 K HA -0.078 4.242 4.320 0.000 0.000 0.209 155 K C 2.083 178.500 176.600 -0.305 0.000 1.048 155 K CA 1.568 57.770 56.287 -0.143 0.000 0.930 155 K CB -0.671 31.739 32.500 -0.150 0.000 0.714 155 K HN 0.350 nan 8.250 nan 0.000 0.438 156 G N 1.321 109.899 108.800 -0.369 0.000 2.440 156 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 156 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 156 G C 1.496 176.298 174.900 -0.164 0.000 1.154 156 G CA 0.863 45.721 45.100 -0.403 0.000 0.767 156 G HN 0.253 nan 8.290 nan 0.000 0.552 157 L N -0.478 120.737 121.223 -0.013 0.000 2.179 157 L HA 0.138 4.479 4.340 0.000 0.000 0.208 157 L C 2.568 179.471 176.870 0.055 0.000 1.096 157 L CA 0.032 54.936 54.840 0.107 0.000 0.779 157 L CB -0.228 41.980 42.059 0.248 0.000 0.922 157 L HN 0.199 nan 8.230 nan 0.000 0.443 158 L N 0.137 121.281 121.223 -0.132 0.000 2.056 158 L HA -0.160 4.181 4.340 0.000 0.000 0.207 158 L C 2.399 179.060 176.870 -0.349 0.000 1.078 158 L CA 1.788 56.268 54.840 -0.600 0.000 0.749 158 L CB -0.473 41.169 42.059 -0.695 0.000 0.901 158 L HN 0.070 nan 8.230 nan 0.000 0.433 159 K N -0.480 119.764 120.400 -0.260 0.000 2.057 159 K HA -0.085 4.235 4.320 0.000 0.000 0.207 159 K C 2.103 178.605 176.600 -0.164 0.000 1.049 159 K CA 1.321 57.476 56.287 -0.221 0.000 0.931 159 K CB -0.399 31.947 32.500 -0.257 0.000 0.714 159 K HN 0.460 nan 8.250 nan 0.000 0.440 160 A N 1.559 124.301 122.820 -0.130 0.000 1.902 160 A HA -0.130 4.191 4.320 0.000 0.000 0.217 160 A C 2.383 179.927 177.584 -0.067 0.000 1.181 160 A CA 1.867 53.860 52.037 -0.073 0.000 0.623 160 A CB -0.724 18.258 19.000 -0.029 0.000 0.818 160 A HN 0.335 nan 8.150 nan 0.000 0.443 161 A N -0.029 122.742 122.820 -0.082 0.000 1.902 161 A HA -0.087 4.233 4.320 0.000 0.000 0.217 161 A C 2.087 179.607 177.584 -0.105 0.000 1.181 161 A CA 1.526 53.516 52.037 -0.077 0.000 0.623 161 A CB -0.622 18.317 19.000 -0.100 0.000 0.818 161 A HN 0.501 nan 8.150 nan 0.000 0.443 162 I N -1.009 119.472 120.570 -0.149 0.000 2.454 162 I HA -0.239 3.932 4.170 0.000 0.000 0.254 162 I C 2.596 178.655 176.117 -0.096 0.000 1.156 162 I CA 1.186 62.405 61.300 -0.134 0.000 1.433 162 I CB -0.245 37.659 38.000 -0.160 0.000 1.082 162 I HN 0.299 nan 8.210 nan 0.000 0.432 163 R N -0.110 120.338 120.500 -0.086 0.000 2.210 163 R HA 0.012 4.352 4.340 0.000 0.000 0.203 163 R C 0.705 176.977 176.300 -0.048 0.000 1.010 163 R CA 0.104 56.165 56.100 -0.064 0.000 1.008 163 R CB -0.115 30.149 30.300 -0.061 0.000 0.923 163 R HN 0.227 nan 8.270 nan 0.000 0.469 164 D N 1.353 121.726 120.400 -0.045 0.000 2.425 164 D HA -0.051 4.589 4.640 0.000 0.000 0.247 164 D C 0.576 176.858 176.300 -0.029 0.000 1.147 164 D CA 0.304 54.285 54.000 -0.030 0.000 0.879 164 D CB 1.103 41.889 40.800 -0.023 0.000 1.179 164 D HN 0.011 nan 8.370 nan 0.000 0.456 165 E N 1.938 122.125 120.200 -0.021 0.000 2.371 165 E HA -0.016 4.334 4.350 0.000 0.000 0.194 165 E C -0.105 176.488 176.600 -0.012 0.000 1.012 165 E CA 0.471 56.861 56.400 -0.017 0.000 0.860 165 E CB 0.224 29.916 29.700 -0.014 0.000 0.811 165 E HN 0.512 nan 8.360 nan 0.000 0.502 166 D N 1.863 122.257 120.400 -0.011 0.000 2.264 166 D HA 0.193 4.833 4.640 0.000 0.000 0.249 166 D C -2.365 173.925 176.300 -0.017 0.000 1.070 166 D CA -1.790 52.205 54.000 -0.008 0.000 0.912 166 D CB 1.014 41.811 40.800 -0.005 0.000 1.193 166 D HN -0.145 nan 8.370 nan 0.000 0.427 167 P HA 0.024 nan 4.420 nan 0.000 0.267 167 P C -0.633 176.643 177.300 -0.039 0.000 1.205 167 P CA -0.021 63.057 63.100 -0.036 0.000 0.765 167 P CB 0.653 32.327 31.700 -0.042 0.000 0.828 168 V N 4.959 124.848 119.914 -0.042 0.000 2.531 168 V HA 0.232 4.352 4.120 0.000 0.000 0.301 168 V C -0.019 176.053 176.094 -0.037 0.000 1.034 168 V CA -0.726 61.561 62.300 -0.021 0.000 0.865 168 V CB 2.330 34.166 31.823 0.020 0.000 0.995 168 V HN 0.181 nan 8.190 nan 0.000 0.424 169 V N 5.448 125.317 119.914 -0.075 0.000 2.364 169 V HA 0.378 4.498 4.120 0.000 0.000 0.272 169 V C -0.534 175.562 176.094 0.003 0.000 1.036 169 V CA -0.281 61.931 62.300 -0.147 0.000 0.880 169 V CB 1.091 32.660 31.823 -0.423 0.000 0.991 169 V HN 0.707 nan 8.190 nan 0.000 0.460 170 F N 6.615 126.497 119.950 -0.113 0.000 2.332 170 F HA 0.638 5.165 4.527 0.000 0.000 0.368 170 F C -0.416 175.355 175.800 -0.048 0.000 1.110 170 F CA -0.644 57.315 58.000 -0.069 0.000 1.087 170 F CB 0.977 39.940 39.000 -0.063 0.000 1.235 170 F HN 0.290 nan 8.300 nan 0.000 0.470 171 L N 5.535 126.597 121.223 -0.268 0.000 2.289 171 L HA 0.379 4.719 4.340 0.000 0.000 0.285 171 L C -0.515 176.175 176.870 -0.300 0.000 1.049 171 L CA -0.099 54.636 54.840 -0.176 0.000 0.804 171 L CB 1.428 43.443 42.059 -0.074 0.000 1.195 171 L HN 0.494 nan 8.230 nan 0.000 0.428 172 E N 4.586 124.659 120.200 -0.211 0.000 2.149 172 E HA 0.293 4.644 4.350 0.000 0.000 0.255 172 E C -2.412 173.905 176.600 -0.472 0.000 0.888 172 E CA -1.960 54.257 56.400 -0.305 0.000 0.742 172 E CB 1.055 30.650 29.700 -0.174 0.000 1.164 172 E HN 0.297 nan 8.360 nan 0.000 0.422 173 P HA -0.108 nan 4.420 nan 0.000 0.259 173 P C 0.448 177.393 177.300 -0.591 0.000 1.211 173 P CA 0.210 63.093 63.100 -0.361 0.000 0.810 173 P CB 0.354 31.922 31.700 -0.220 0.000 0.815 174 K N 6.019 126.019 120.400 -0.668 0.000 2.211 174 K HA -0.201 4.119 4.320 0.000 0.000 0.204 174 K C 1.494 177.881 176.600 -0.356 0.000 1.047 174 K CA 1.145 56.937 56.287 -0.825 0.000 0.935 174 K CB -0.248 31.849 32.500 -0.671 0.000 0.728 174 K HN 0.325 nan 8.250 nan 0.000 0.452 175 R N 1.232 121.608 120.500 -0.206 0.000 2.237 175 R HA -0.014 4.326 4.340 0.000 0.000 0.219 175 R C 1.470 177.734 176.300 -0.059 0.000 1.080 175 R CA 0.917 56.975 56.100 -0.070 0.000 0.995 175 R CB -0.361 29.914 30.300 -0.041 0.000 0.875 175 R HN 0.260 nan 8.270 nan 0.000 0.462 176 L N -0.359 120.781 121.223 -0.138 0.000 2.640 176 L HA 0.189 4.529 4.340 0.000 0.000 0.230 176 L C 1.083 177.945 176.870 -0.014 0.000 1.123 176 L CA -0.326 54.468 54.840 -0.077 0.000 0.900 176 L CB -0.138 41.860 42.059 -0.101 0.000 1.146 176 L HN -0.030 nan 8.230 nan 0.000 0.484 177 Y N 1.443 121.708 120.300 -0.059 0.000 2.207 177 Y HA -0.189 4.361 4.550 0.000 0.000 0.287 177 Y C 1.887 177.792 175.900 0.008 0.000 1.156 177 Y CA 1.277 59.350 58.100 -0.045 0.000 1.182 177 Y CB -0.065 38.344 38.460 -0.085 0.000 0.979 177 Y HN 0.134 nan 8.280 nan 0.000 0.521 178 R N -1.615 118.996 120.500 0.185 0.000 2.544 178 R HA 0.124 4.464 4.340 0.000 0.000 0.426 178 R C 1.589 177.942 176.300 0.088 0.000 0.943 178 R CA 0.678 56.852 56.100 0.123 0.000 1.162 178 R CB 0.168 30.537 30.300 0.114 0.000 1.588 178 R HN 0.145 nan 8.270 nan 0.000 0.563 179 S N -0.671 115.074 115.700 0.076 0.000 2.447 179 S HA 0.001 4.472 4.470 0.000 0.000 0.233 179 S C 0.856 175.484 174.600 0.047 0.000 1.006 179 S CA 0.402 58.634 58.200 0.053 0.000 0.957 179 S CB 0.286 63.507 63.200 0.035 0.000 0.773 179 S HN 0.104 nan 8.310 nan 0.000 0.507 180 V N 0.159 120.105 119.914 0.053 0.000 3.147 180 V HA 0.470 4.590 4.120 0.000 0.000 0.299 180 V C -2.063 174.065 176.094 0.057 0.000 1.302 180 V CA -1.104 61.225 62.300 0.048 0.000 1.015 180 V CB 2.292 34.139 31.823 0.041 0.000 1.086 180 V HN 0.280 nan 8.190 nan 0.000 0.437 181 K N 4.481 124.911 120.400 0.050 0.000 2.389 181 K HA 0.514 4.834 4.320 0.000 0.000 0.261 181 K C -0.643 175.989 176.600 0.052 0.000 1.014 181 K CA -0.352 55.968 56.287 0.055 0.000 0.920 181 K CB 1.896 34.425 32.500 0.047 0.000 1.149 181 K HN 0.760 nan 8.250 nan 0.000 0.444 182 E N 2.321 122.562 120.200 0.067 0.000 2.222 182 E HA 0.102 4.452 4.350 0.000 0.000 0.267 182 E C -0.933 175.712 176.600 0.076 0.000 0.963 182 E CA -0.786 55.653 56.400 0.064 0.000 0.837 182 E CB 1.296 31.045 29.700 0.081 0.000 1.183 182 E HN 0.346 nan 8.360 nan 0.000 0.403 183 E N 1.875 122.106 120.200 0.052 0.000 2.351 183 E HA 0.156 4.507 4.350 0.000 0.000 0.266 183 E C -1.551 175.122 176.600 0.123 0.000 1.031 183 E CA -0.077 56.356 56.400 0.055 0.000 0.911 183 E CB 0.726 30.428 29.700 0.003 0.000 0.986 183 E HN 0.222 nan 8.360 nan 0.000 0.446 184 V N 8.119 128.127 119.914 0.156 0.000 2.409 184 V HA 0.332 4.452 4.120 0.000 0.000 0.290 184 V C -2.217 174.005 176.094 0.213 0.000 1.017 184 V CA -2.084 60.369 62.300 0.254 0.000 0.841 184 V CB 1.676 33.645 31.823 0.242 0.000 1.003 184 V HN 0.756 nan 8.190 nan 0.000 0.426 185 P HA 0.058 nan 4.420 nan 0.000 0.264 185 P C 0.714 178.151 177.300 0.227 0.000 1.183 185 P CA 0.257 63.456 63.100 0.165 0.000 0.763 185 P CB 0.736 32.474 31.700 0.063 0.000 0.807 186 E N 2.076 122.362 120.200 0.144 0.000 2.216 186 E HA -0.091 4.260 4.350 0.000 0.000 0.192 186 E C 0.601 177.274 176.600 0.122 0.000 0.988 186 E CA 0.662 57.132 56.400 0.117 0.000 0.834 186 E CB -0.075 29.671 29.700 0.076 0.000 0.772 186 E HN 0.685 nan 8.360 nan 0.000 0.479 187 E N 1.578 121.860 120.200 0.138 0.000 2.425 187 E HA 0.030 4.381 4.350 0.000 0.000 0.258 187 E C -0.460 176.246 176.600 0.177 0.000 1.151 187 E CA -0.330 56.148 56.400 0.130 0.000 0.958 187 E CB 0.429 30.198 29.700 0.115 0.000 0.968 187 E HN -0.244 nan 8.360 nan 0.000 0.451 188 D N 0.764 121.230 120.400 0.111 0.000 2.383 188 D HA 0.182 4.822 4.640 0.000 0.000 0.252 188 D C -1.367 175.021 176.300 0.148 0.000 1.166 188 D CA 0.094 54.132 54.000 0.063 0.000 0.879 188 D CB 0.264 41.076 40.800 0.019 0.000 1.164 188 D HN 0.450 nan 8.370 nan 0.000 0.462 189 Y N 0.085 120.372 120.300 -0.021 0.000 2.592 189 Y HA 0.555 5.105 4.550 0.000 0.000 0.334 189 Y C -1.191 174.675 175.900 -0.057 0.000 1.136 189 Y CA -1.070 57.015 58.100 -0.024 0.000 1.042 189 Y CB 0.728 39.184 38.460 -0.006 0.000 1.325 189 Y HN 0.302 nan 8.280 nan 0.000 0.457 190 T N 0.994 115.560 114.554 0.021 0.000 2.907 190 T HA 0.845 5.195 4.350 0.000 0.000 0.290 190 T C -1.270 173.476 174.700 0.076 0.000 1.066 190 T CA -0.983 61.071 62.100 -0.076 0.000 1.012 190 T CB 1.960 70.795 68.868 -0.055 0.000 1.184 190 T HN 0.842 nan 8.240 nan 0.000 0.522 191 L N 1.220 122.460 121.223 0.029 0.000 2.354 191 L HA 0.606 4.946 4.340 0.000 0.000 0.264 191 L C -2.354 174.550 176.870 0.055 0.000 1.008 191 L CA -2.662 52.224 54.840 0.077 0.000 0.819 191 L CB 2.726 44.833 42.059 0.079 0.000 1.339 191 L HN 0.569 nan 8.230 nan 0.000 0.420 192 P HA 0.217 nan 4.420 nan 0.000 0.276 192 P C -0.626 176.705 177.300 0.052 0.000 1.243 192 P CA -0.046 63.085 63.100 0.051 0.000 0.768 192 P CB 0.826 32.557 31.700 0.053 0.000 0.856 193 I N 2.552 123.147 120.570 0.042 0.000 2.496 193 I HA 0.261 4.431 4.170 0.000 0.000 0.285 193 I C 1.514 177.655 176.117 0.039 0.000 1.080 193 I CA 0.813 62.138 61.300 0.043 0.000 1.404 193 I CB 0.281 38.303 38.000 0.037 0.000 1.403 193 I HN 0.741 nan 8.210 nan 0.000 0.539 194 G N 4.553 113.381 108.800 0.047 0.000 2.184 194 G HA2 -0.163 3.797 3.960 0.000 0.000 0.206 194 G HA3 -0.163 3.797 3.960 0.000 0.000 0.206 194 G C -0.040 174.901 174.900 0.067 0.000 0.995 194 G CA -0.598 44.533 45.100 0.052 0.000 0.651 194 G HN 0.449 nan 8.290 nan 0.000 0.511 195 K N 0.643 121.087 120.400 0.072 0.000 2.345 195 K HA 0.791 5.111 4.320 0.000 0.000 0.255 195 K C 0.440 177.096 176.600 0.094 0.000 0.934 195 K CA 0.114 56.449 56.287 0.080 0.000 0.801 195 K CB 1.962 34.504 32.500 0.069 0.000 1.137 195 K HN 0.556 nan 8.250 nan 0.000 0.424 196 A N 1.645 124.529 122.820 0.106 0.000 2.296 196 A HA 0.703 5.023 4.320 0.000 0.000 0.264 196 A C -0.450 177.190 177.584 0.093 0.000 1.097 196 A CA -0.311 51.792 52.037 0.110 0.000 0.811 196 A CB 0.445 19.520 19.000 0.126 0.000 1.072 196 A HN 0.691 nan 8.150 nan 0.000 0.495 197 A N 0.832 123.706 122.820 0.091 0.000 2.330 197 A HA 0.568 4.889 4.320 0.000 0.000 0.313 197 A C -0.574 177.049 177.584 0.064 0.000 1.124 197 A CA -0.501 51.584 52.037 0.081 0.000 0.774 197 A CB 0.761 19.817 19.000 0.094 0.000 1.198 197 A HN 0.965 nan 8.150 nan 0.000 0.465 198 L N 3.775 125.027 121.223 0.049 0.000 2.315 198 L HA 0.319 4.659 4.340 0.000 0.000 0.283 198 L C 0.522 177.408 176.870 0.026 0.000 1.089 198 L CA 0.032 54.893 54.840 0.035 0.000 0.833 198 L CB 0.647 42.722 42.059 0.027 0.000 1.170 198 L HN 0.829 nan 8.230 nan 0.000 0.442 199 R N 4.207 124.721 120.500 0.024 0.000 2.189 199 R HA 0.253 4.593 4.340 0.000 0.000 0.203 199 R C 0.190 176.493 176.300 0.006 0.000 1.012 199 R CA 0.361 56.470 56.100 0.015 0.000 1.015 199 R CB 0.353 30.664 30.300 0.017 0.000 0.938 199 R HN 0.546 nan 8.270 nan 0.000 0.472 200 R N 0.595 121.099 120.500 0.006 0.000 2.536 200 R HA 0.174 4.514 4.340 0.000 0.000 0.269 200 R C -1.233 175.069 176.300 0.002 0.000 1.113 200 R CA -0.334 55.767 56.100 0.002 0.000 0.948 200 R CB 2.490 32.789 30.300 -0.001 0.000 1.237 200 R HN 0.013 nan 8.270 nan 0.000 0.441 201 E N 1.397 121.597 120.200 0.001 0.000 2.266 201 E HA 0.574 4.925 4.350 0.000 0.000 0.277 201 E C -0.689 175.910 176.600 -0.001 0.000 1.018 201 E CA -0.400 56.001 56.400 0.001 0.000 0.840 201 E CB 1.476 31.176 29.700 0.000 0.000 1.082 201 E HN 0.772 nan 8.360 nan 0.000 0.395 202 G N 2.072 110.871 108.800 -0.002 0.000 2.608 202 G HA2 0.261 4.222 3.960 0.000 0.000 0.291 202 G HA3 0.261 4.222 3.960 0.000 0.000 0.291 202 G C -0.678 174.220 174.900 -0.004 0.000 1.425 202 G CA -0.524 44.574 45.100 -0.003 0.000 0.787 202 G HN 0.546 nan 8.290 nan 0.000 0.484 203 K N -1.552 118.845 120.400 -0.004 0.000 2.517 203 K HA 0.300 4.620 4.320 0.000 0.000 0.210 203 K C -0.286 176.312 176.600 -0.004 0.000 1.166 203 K CA -0.120 56.164 56.287 -0.004 0.000 1.030 203 K CB 1.010 33.509 32.500 -0.003 0.000 0.974 203 K HN 0.219 nan 8.250 nan 0.000 0.585 204 D N 0.843 121.240 120.400 -0.005 0.000 2.338 204 D HA 0.126 4.767 4.640 0.000 0.000 0.208 204 D C -0.032 176.264 176.300 -0.007 0.000 0.997 204 D CA 0.382 54.380 54.000 -0.004 0.000 0.880 204 D CB 0.680 41.478 40.800 -0.003 0.000 0.980 204 D HN 0.158 nan 8.370 nan 0.000 0.509 205 L N -0.242 120.975 121.223 -0.011 0.000 2.556 205 L HA 0.339 4.680 4.340 0.000 0.000 0.257 205 L C -1.523 175.335 176.870 -0.019 0.000 0.955 205 L CA -0.236 54.594 54.840 -0.017 0.000 0.850 205 L CB 2.404 44.453 42.059 -0.017 0.000 1.398 205 L HN -0.331 nan 8.230 nan 0.000 0.412 206 T N 4.809 119.348 114.554 -0.025 0.000 2.771 206 T HA 0.629 4.979 4.350 0.000 0.000 0.281 206 T C -0.581 174.100 174.700 -0.031 0.000 0.982 206 T CA -0.190 61.896 62.100 -0.024 0.000 0.978 206 T CB 0.780 69.632 68.868 -0.027 0.000 0.930 206 T HN 0.456 nan 8.240 nan 0.000 0.447 207 L N 4.673 125.881 121.223 -0.024 0.000 2.295 207 L HA 0.534 4.874 4.340 0.000 0.000 0.281 207 L C -0.386 176.471 176.870 -0.021 0.000 1.018 207 L CA -0.632 54.190 54.840 -0.031 0.000 0.841 207 L CB 0.845 42.887 42.059 -0.028 0.000 1.218 207 L HN 0.514 nan 8.230 nan 0.000 0.424 208 I N 3.456 124.008 120.570 -0.030 0.000 2.331 208 I HA 0.456 4.626 4.170 0.000 0.000 0.292 208 I C 0.152 176.267 176.117 -0.002 0.000 0.998 208 I CA -0.329 60.967 61.300 -0.007 0.000 1.267 208 I CB 1.100 39.079 38.000 -0.034 0.000 1.386 208 I HN 0.715 nan 8.210 nan 0.000 0.476 209 C N 4.366 123.698 119.300 0.052 0.000 3.272 209 C HA 0.854 5.314 4.460 0.000 0.000 0.363 209 C C -1.254 173.835 174.990 0.166 0.000 1.514 209 C CA -0.956 58.072 59.018 0.015 0.000 1.185 209 C CB 1.550 29.249 27.740 -0.069 0.000 1.716 209 C HN 0.879 nan 8.230 nan 0.000 0.440 210 Y N -1.863 118.440 120.300 0.006 0.000 2.765 210 Y HA 0.657 5.207 4.550 0.000 0.000 0.350 210 Y C 0.470 176.355 175.900 -0.026 0.000 1.196 210 Y CA 0.157 58.257 58.100 -0.001 0.000 1.119 210 Y CB -0.057 38.413 38.460 0.016 0.000 1.368 210 Y HN 2.548 nan 8.280 nan 0.000 0.463 211 G N 1.228 110.106 108.800 0.131 0.000 2.672 211 G HA2 -0.386 3.574 3.960 0.000 0.000 0.324 211 G HA3 -0.386 3.574 3.960 0.000 0.000 0.324 211 G C 0.916 175.762 174.900 -0.091 0.000 1.286 211 G CA 1.779 46.888 45.100 0.015 0.000 1.004 211 G HN 1.449 nan 8.290 nan 0.000 0.548 212 T N 0.869 115.354 114.554 -0.115 0.000 2.624 212 T HA -0.231 4.119 4.350 0.000 0.000 0.266 212 T C 2.551 177.190 174.700 -0.101 0.000 1.050 212 T CA 4.172 66.207 62.100 -0.108 0.000 1.163 212 T CB -0.839 67.978 68.868 -0.086 0.000 0.861 212 T HN 1.689 nan 8.240 nan 0.000 0.443 213 V N -0.959 118.868 119.914 -0.146 0.000 3.380 213 V HA 0.041 4.161 4.120 0.000 0.000 0.268 213 V C 2.110 178.149 176.094 -0.093 0.000 1.168 213 V CA 0.589 62.816 62.300 -0.121 0.000 1.156 213 V CB -0.942 30.783 31.823 -0.163 0.000 0.785 213 V HN 0.209 nan 8.190 nan 0.000 0.487 214 M N 0.880 120.431 119.600 -0.083 0.000 2.108 214 M HA -0.092 4.388 4.480 0.000 0.000 0.257 214 M C 0.268 176.548 176.300 -0.034 0.000 1.071 214 M CA 2.080 57.351 55.300 -0.048 0.000 1.093 214 M CB -2.720 29.864 32.600 -0.026 0.000 1.345 214 M HN 0.349 nan 8.290 nan 0.000 0.403 215 P HA -0.153 nan 4.420 nan 0.000 0.214 215 P C 1.272 178.560 177.300 -0.020 0.000 1.163 215 P CA 1.414 64.503 63.100 -0.018 0.000 0.889 215 P CB -0.053 31.639 31.700 -0.014 0.000 0.790 216 E N -0.909 119.274 120.200 -0.028 0.000 2.106 216 E HA -0.100 4.250 4.350 0.000 0.000 0.192 216 E C 2.025 178.604 176.600 -0.034 0.000 0.984 216 E CA 0.750 57.132 56.400 -0.029 0.000 0.806 216 E CB -1.280 28.398 29.700 -0.036 0.000 0.750 216 E HN 0.002 nan 8.360 nan 0.000 0.458 217 V N 0.741 120.629 119.914 -0.043 0.000 2.295 217 V HA -0.241 3.879 4.120 0.000 0.000 0.246 217 V C 2.207 178.284 176.094 -0.027 0.000 1.049 217 V CA 1.513 63.788 62.300 -0.042 0.000 1.024 217 V CB -0.466 31.327 31.823 -0.050 0.000 0.648 217 V HN 0.250 nan 8.190 nan 0.000 0.447 218 L N -0.470 120.741 121.223 -0.021 0.000 2.083 218 L HA -0.235 4.105 4.340 0.000 0.000 0.209 218 L C 2.628 179.491 176.870 -0.012 0.000 1.083 218 L CA 1.787 56.619 54.840 -0.013 0.000 0.752 218 L CB -0.558 41.496 42.059 -0.008 0.000 0.899 218 L HN 0.403 nan 8.230 nan 0.000 0.433 219 Q N -0.044 119.748 119.800 -0.013 0.000 2.079 219 Q HA -0.203 4.137 4.340 0.000 0.000 0.200 219 Q C 2.308 178.301 176.000 -0.012 0.000 0.974 219 Q CA 1.577 57.374 55.803 -0.010 0.000 0.840 219 Q CB -0.022 28.711 28.738 -0.009 0.000 0.898 219 Q HN 0.525 nan 8.270 nan 0.000 0.430 220 A N 0.643 123.453 122.820 -0.017 0.000 1.902 220 A HA -0.103 4.218 4.320 0.000 0.000 0.217 220 A C 2.245 179.820 177.584 -0.015 0.000 1.181 220 A CA 1.560 53.586 52.037 -0.018 0.000 0.623 220 A CB -0.861 18.124 19.000 -0.025 0.000 0.818 220 A HN 0.530 nan 8.150 nan 0.000 0.443 221 A N -0.056 122.755 122.820 -0.015 0.000 1.902 221 A HA 0.149 4.470 4.320 0.000 0.000 0.217 221 A C 2.511 180.089 177.584 -0.009 0.000 1.181 221 A CA 2.116 54.145 52.037 -0.012 0.000 0.623 221 A CB -1.031 17.962 19.000 -0.011 0.000 0.818 221 A HN 1.046 nan 8.150 nan 0.000 0.443 222 A N -0.248 122.567 122.820 -0.008 0.000 1.877 222 A HA -0.192 4.128 4.320 0.000 0.000 0.216 222 A C 1.933 179.514 177.584 -0.006 0.000 1.186 222 A CA 1.712 53.745 52.037 -0.006 0.000 0.620 222 A CB -0.561 18.436 19.000 -0.005 0.000 0.822 222 A HN 0.633 nan 8.150 nan 0.000 0.443 223 E N -0.353 119.843 120.200 -0.007 0.000 2.150 223 E HA -0.107 4.243 4.350 0.000 0.000 0.193 223 E C 1.919 178.516 176.600 -0.006 0.000 0.985 223 E CA 0.866 57.262 56.400 -0.006 0.000 0.814 223 E CB -0.237 29.459 29.700 -0.007 0.000 0.752 223 E HN 0.627 nan 8.360 nan 0.000 0.466 224 L N 0.428 121.646 121.223 -0.008 0.000 2.093 224 L HA -0.161 4.179 4.340 0.000 0.000 0.208 224 L C 2.569 179.436 176.870 -0.006 0.000 1.085 224 L CA 0.871 55.706 54.840 -0.007 0.000 0.755 224 L CB -0.420 41.633 42.059 -0.009 0.000 0.904 224 L HN 0.147 nan 8.230 nan 0.000 0.435 225 A N 0.373 123.189 122.820 -0.006 0.000 1.908 225 A HA -0.240 4.081 4.320 0.000 0.000 0.218 225 A C 2.283 179.865 177.584 -0.004 0.000 1.181 225 A CA 1.774 53.808 52.037 -0.005 0.000 0.627 225 A CB -0.377 18.620 19.000 -0.005 0.000 0.818 225 A HN 0.336 nan 8.150 nan 0.000 0.445 226 K N -0.321 120.076 120.400 -0.004 0.000 2.152 226 K HA -0.068 4.252 4.320 0.000 0.000 0.206 226 K C 1.676 178.275 176.600 -0.003 0.000 1.048 226 K CA 1.159 57.444 56.287 -0.003 0.000 0.933 226 K CB -0.280 32.219 32.500 -0.003 0.000 0.721 226 K HN 0.432 nan 8.250 nan 0.000 0.447 227 A N 0.407 123.225 122.820 -0.003 0.000 2.302 227 A HA 0.284 4.604 4.320 0.000 0.000 0.219 227 A C 1.169 178.751 177.584 -0.003 0.000 1.243 227 A CA 0.502 52.537 52.037 -0.003 0.000 0.856 227 A CB -0.356 18.642 19.000 -0.003 0.000 0.893 227 A HN 0.392 nan 8.150 nan 0.000 0.491 228 G N -1.409 107.390 108.800 -0.003 0.000 2.143 228 G HA2 -0.193 3.767 3.960 0.000 0.000 0.248 228 G HA3 -0.193 3.767 3.960 0.000 0.000 0.248 228 G C 0.058 174.957 174.900 -0.002 0.000 0.991 228 G CA 0.269 45.367 45.100 -0.002 0.000 0.689 228 G HN 0.845 nan 8.290 nan 0.000 0.522 229 V N 0.715 120.627 119.914 -0.003 0.000 2.370 229 V HA 0.670 4.790 4.120 0.000 0.000 0.283 229 V C 0.636 176.728 176.094 -0.004 0.000 1.023 229 V CA 0.095 62.393 62.300 -0.003 0.000 0.857 229 V CB 1.799 33.619 31.823 -0.004 0.000 0.985 229 V HN 0.440 nan 8.190 nan 0.000 0.443 230 S N 4.537 120.235 115.700 -0.004 0.000 2.415 230 S HA 0.675 5.146 4.470 0.000 0.000 0.313 230 S C 0.093 174.689 174.600 -0.006 0.000 1.067 230 S CA -0.332 57.866 58.200 -0.005 0.000 1.099 230 S CB 0.126 63.324 63.200 -0.004 0.000 0.991 230 S HN 1.004 nan 8.310 nan 0.000 0.491 231 A N 4.063 126.879 122.820 -0.007 0.000 2.312 231 A HA 0.608 4.928 4.320 0.000 0.000 0.326 231 A C -0.166 177.413 177.584 -0.007 0.000 1.172 231 A CA -0.725 51.307 52.037 -0.009 0.000 0.821 231 A CB 0.694 19.687 19.000 -0.012 0.000 1.166 231 A HN 0.817 nan 8.150 nan 0.000 0.493 232 E N 1.813 122.008 120.200 -0.007 0.000 2.134 232 E HA 0.494 4.845 4.350 0.000 0.000 0.278 232 E C -1.353 175.245 176.600 -0.002 0.000 0.959 232 E CA -0.408 55.990 56.400 -0.003 0.000 0.783 232 E CB 1.105 30.804 29.700 -0.003 0.000 1.095 232 E HN 0.385 nan 8.360 nan 0.000 0.399 233 V N 5.968 125.883 119.914 0.002 0.000 2.370 233 V HA 0.292 4.412 4.120 0.000 0.000 0.279 233 V C -0.486 175.619 176.094 0.018 0.000 1.029 233 V CA -0.723 61.580 62.300 0.005 0.000 0.870 233 V CB 1.136 32.961 31.823 0.003 0.000 0.984 233 V HN 0.587 nan 8.190 nan 0.000 0.451 234 L N 4.708 125.948 121.223 0.027 0.000 2.319 234 L HA 0.578 4.918 4.340 0.000 0.000 0.281 234 L C -0.468 176.445 176.870 0.072 0.000 1.005 234 L CA -0.134 54.735 54.840 0.049 0.000 0.828 234 L CB 1.578 43.668 42.059 0.051 0.000 1.227 234 L HN 0.660 nan 8.230 nan 0.000 0.415 235 D N 4.343 124.792 120.400 0.081 0.000 2.380 235 D HA 0.169 4.809 4.640 0.000 0.000 0.230 235 D C 1.117 177.496 176.300 0.131 0.000 1.154 235 D CA -0.073 53.992 54.000 0.108 0.000 0.859 235 D CB 0.844 41.697 40.800 0.089 0.000 1.045 235 D HN 0.579 nan 8.370 nan 0.000 0.495 236 L N 3.860 125.188 121.223 0.176 0.000 2.042 236 L HA -0.194 4.146 4.340 0.000 0.000 0.210 236 L C 2.096 179.032 176.870 0.109 0.000 1.076 236 L CA 0.772 55.714 54.840 0.170 0.000 0.749 236 L CB -0.311 41.876 42.059 0.213 0.000 0.893 236 L HN 0.576 nan 8.230 nan 0.000 0.432 237 R N -2.148 118.399 120.500 0.079 0.000 1.247 237 R HA -0.200 4.140 4.340 0.000 0.000 0.031 237 R C 0.518 176.780 176.300 -0.063 0.000 0.958 237 R CA 2.028 58.139 56.100 0.019 0.000 1.979 237 R CB -1.890 28.440 30.300 0.050 0.000 0.185 237 R HN 0.294 nan 8.270 nan 0.000 0.728 238 T N 1.922 116.463 114.554 -0.022 0.000 2.744 238 T HA 0.479 4.829 4.350 0.000 0.000 0.291 238 T C 1.271 175.915 174.700 -0.092 0.000 0.957 238 T CA -0.358 61.710 62.100 -0.052 0.000 1.002 238 T CB 1.421 70.302 68.868 0.022 0.000 0.919 238 T HN 0.181 nan 8.240 nan 0.000 0.468 239 L N 1.971 123.010 121.223 -0.307 0.000 2.416 239 L HA 0.383 4.723 4.340 0.000 0.000 0.216 239 L C 0.524 177.247 176.870 -0.246 0.000 1.098 239 L CA 0.380 54.815 54.840 -0.676 0.000 0.840 239 L CB 0.005 41.313 42.059 -1.251 0.000 0.981 239 L HN 0.483 nan 8.230 nan 0.000 0.462 240 M N 1.267 120.828 119.600 -0.065 0.000 2.221 240 M HA 0.436 4.916 4.480 0.000 0.000 0.259 240 M C -2.998 173.329 176.300 0.044 0.000 1.001 240 M CA -2.271 53.074 55.300 0.075 0.000 1.009 240 M CB 1.881 34.510 32.600 0.049 0.000 1.939 240 M HN -0.326 nan 8.290 nan 0.000 0.477 241 P HA 0.293 nan 4.420 nan 0.000 0.286 241 P C -0.817 176.564 177.300 0.136 0.000 1.269 241 P CA -0.146 62.998 63.100 0.074 0.000 0.787 241 P CB 0.324 32.018 31.700 -0.010 0.000 0.920 242 W N 2.410 123.767 121.300 0.094 0.000 2.215 242 W HA 0.288 4.948 4.660 0.000 0.000 0.342 242 W C -0.176 176.425 176.519 0.137 0.000 1.237 242 W CA -0.591 56.832 57.345 0.131 0.000 1.283 242 W CB -0.359 29.275 29.460 0.290 0.000 1.131 242 W HN 0.299 nan 8.180 nan 0.000 0.606 243 D N 1.948 122.542 120.400 0.322 0.000 2.489 243 D HA -0.087 4.553 4.640 0.000 0.000 0.237 243 D C 0.939 177.322 176.300 0.137 0.000 1.212 243 D CA 0.010 54.110 54.000 0.166 0.000 1.058 243 D CB -0.610 40.293 40.800 0.172 0.000 1.098 243 D HN 0.393 nan 8.370 nan 0.000 0.509 244 Y N 3.144 123.265 120.300 -0.299 0.000 2.081 244 Y HA -0.272 4.279 4.550 0.000 0.000 0.280 244 Y C 1.814 177.663 175.900 -0.085 0.000 1.163 244 Y CA 1.676 59.534 58.100 -0.403 0.000 1.135 244 Y CB 0.351 38.472 38.460 -0.565 0.000 0.970 244 Y HN 0.248 nan 8.280 nan 0.000 0.498 245 E N 0.413 120.646 120.200 0.054 0.000 2.058 245 E HA -0.243 4.107 4.350 0.000 0.000 0.194 245 E C 2.453 179.037 176.600 -0.027 0.000 0.997 245 E CA 1.250 57.658 56.400 0.014 0.000 0.801 245 E CB -0.985 28.753 29.700 0.063 0.000 0.746 245 E HN 0.591 nan 8.360 nan 0.000 0.450 246 A N 1.091 123.923 122.820 0.021 0.000 1.908 246 A HA -0.160 4.160 4.320 0.000 0.000 0.218 246 A C 2.666 180.262 177.584 0.021 0.000 1.181 246 A CA 1.713 53.771 52.037 0.034 0.000 0.627 246 A CB -0.734 18.308 19.000 0.071 0.000 0.818 246 A HN 0.144 nan 8.150 nan 0.000 0.445 247 V N -0.135 119.802 119.914 0.038 0.000 2.270 247 V HA -0.267 3.853 4.120 0.000 0.000 0.245 247 V C 2.670 178.725 176.094 -0.064 0.000 1.043 247 V CA 2.039 64.361 62.300 0.035 0.000 1.014 247 V CB -0.635 31.299 31.823 0.185 0.000 0.645 247 V HN 0.504 nan 8.190 nan 0.000 0.447 248 M N 0.181 119.664 119.600 -0.194 0.000 2.213 248 M HA -0.101 4.379 4.480 0.000 0.000 0.263 248 M C 1.978 178.215 176.300 -0.104 0.000 1.062 248 M CA 1.361 56.534 55.300 -0.212 0.000 1.105 248 M CB -1.722 30.639 32.600 -0.399 0.000 1.385 248 M HN 0.391 nan 8.290 nan 0.000 0.417 249 N N -0.006 118.650 118.700 -0.073 0.000 2.142 249 N HA -0.103 4.637 4.740 0.000 0.000 0.186 249 N C 1.959 177.454 175.510 -0.025 0.000 1.023 249 N CA 1.451 54.480 53.050 -0.034 0.000 0.852 249 N CB -0.394 38.083 38.487 -0.016 0.000 0.998 249 N HN 0.312 nan 8.380 nan 0.000 0.424 250 S N 0.368 116.055 115.700 -0.022 0.000 2.345 250 S HA -0.042 4.428 4.470 0.000 0.000 0.220 250 S C 2.055 176.641 174.600 -0.023 0.000 1.031 250 S CA 0.944 59.135 58.200 -0.015 0.000 0.996 250 S CB -0.302 62.894 63.200 -0.007 0.000 0.882 250 S HN 0.060 nan 8.310 nan 0.000 0.445 251 V N 2.360 122.254 119.914 -0.033 0.000 2.490 251 V HA -0.129 3.991 4.120 0.000 0.000 0.250 251 V C 2.813 178.887 176.094 -0.032 0.000 1.061 251 V CA 1.696 63.973 62.300 -0.038 0.000 1.064 251 V CB -1.387 30.407 31.823 -0.049 0.000 0.670 251 V HN 0.604 nan 8.190 nan 0.000 0.461 252 A N -0.330 122.471 122.820 -0.032 0.000 1.930 252 A HA -0.227 4.094 4.320 0.000 0.000 0.217 252 A C 2.388 179.963 177.584 -0.015 0.000 1.175 252 A CA 2.010 54.034 52.037 -0.023 0.000 0.627 252 A CB -0.410 18.577 19.000 -0.021 0.000 0.815 252 A HN 0.487 nan 8.150 nan 0.000 0.443 253 K N -0.425 119.966 120.400 -0.014 0.000 2.031 253 K HA -0.130 4.190 4.320 0.000 0.000 0.205 253 K C 2.174 178.769 176.600 -0.009 0.000 1.049 253 K CA 1.973 58.254 56.287 -0.009 0.000 0.939 253 K CB -0.276 32.219 32.500 -0.008 0.000 0.717 253 K HN 0.620 nan 8.250 nan 0.000 0.438 254 T N -3.501 111.046 114.554 -0.013 0.000 2.978 254 T HA 0.121 4.471 4.350 0.000 0.000 0.262 254 T C 1.560 176.252 174.700 -0.013 0.000 1.063 254 T CA 1.092 63.185 62.100 -0.012 0.000 1.140 254 T CB -0.047 68.812 68.868 -0.016 0.000 0.886 254 T HN 0.420 nan 8.240 nan 0.000 0.470 255 G N 2.534 111.322 108.800 -0.019 0.000 2.205 255 G HA2 -0.257 3.703 3.960 0.000 0.000 0.261 255 G HA3 -0.257 3.703 3.960 0.000 0.000 0.261 255 G C 0.213 175.093 174.900 -0.033 0.000 0.980 255 G CA 0.260 45.347 45.100 -0.021 0.000 0.632 255 G HN 0.979 nan 8.290 nan 0.000 0.533 256 R N -0.997 119.482 120.500 -0.036 0.000 2.604 256 R HA 0.819 5.159 4.340 0.000 0.000 0.281 256 R C -1.701 174.567 176.300 -0.053 0.000 1.020 256 R CA -0.626 55.443 56.100 -0.051 0.000 0.899 256 R CB 2.310 32.588 30.300 -0.037 0.000 1.205 256 R HN 0.792 nan 8.270 nan 0.000 0.450 257 V N 1.886 121.758 119.914 -0.071 0.000 2.888 257 V HA 0.584 4.705 4.120 0.000 0.000 0.309 257 V C -1.492 174.553 176.094 -0.081 0.000 1.114 257 V CA -0.683 61.575 62.300 -0.070 0.000 0.940 257 V CB 2.475 34.254 31.823 -0.074 0.000 1.021 257 V HN 0.622 nan 8.190 nan 0.000 0.426 258 V N 7.167 127.036 119.914 -0.074 0.000 2.531 258 V HA 0.567 4.688 4.120 0.000 0.000 0.301 258 V C -0.757 175.284 176.094 -0.088 0.000 1.034 258 V CA -0.542 61.709 62.300 -0.082 0.000 0.865 258 V CB 1.620 33.402 31.823 -0.069 0.000 0.995 258 V HN 0.747 nan 8.190 nan 0.000 0.424 259 L N 5.915 127.074 121.223 -0.108 0.000 2.307 259 L HA 0.743 5.084 4.340 0.000 0.000 0.284 259 L C -0.304 176.491 176.870 -0.125 0.000 1.023 259 L CA -0.317 54.453 54.840 -0.116 0.000 0.810 259 L CB 1.831 43.800 42.059 -0.151 0.000 1.231 259 L HN 0.375 nan 8.230 nan 0.000 0.423 260 V N 1.346 121.183 119.914 -0.127 0.000 2.656 260 V HA 0.873 4.993 4.120 0.000 0.000 0.307 260 V C -0.299 175.654 176.094 -0.235 0.000 1.051 260 V CA -0.428 61.774 62.300 -0.163 0.000 0.893 260 V CB 1.852 33.588 31.823 -0.145 0.000 0.999 260 V HN 0.789 nan 8.190 nan 0.000 0.426 261 S N 1.302 116.855 115.700 -0.246 0.000 2.565 261 S HA 0.317 4.787 4.470 0.000 0.000 0.274 261 S C -0.310 174.168 174.600 -0.203 0.000 1.144 261 S CA -0.090 57.923 58.200 -0.313 0.000 0.849 261 S CB 2.035 65.088 63.200 -0.246 0.000 1.103 261 S HN 0.984 nan 8.310 nan 0.000 0.455 262 D N 1.867 122.181 120.400 -0.142 0.000 2.339 262 D HA 0.236 4.876 4.640 0.000 0.000 0.217 262 D C 0.739 177.099 176.300 0.101 0.000 1.050 262 D CA 0.071 54.064 54.000 -0.012 0.000 0.856 262 D CB -0.015 40.838 40.800 0.089 0.000 0.922 262 D HN 0.600 nan 8.370 nan 0.000 0.518 263 A N 1.348 124.196 122.820 0.047 0.000 2.407 263 A HA 0.443 4.763 4.320 0.000 0.000 0.248 263 A C -2.360 175.261 177.584 0.062 0.000 1.082 263 A CA -1.111 50.982 52.037 0.094 0.000 0.785 263 A CB -0.121 18.934 19.000 0.093 0.000 1.020 263 A HN 0.005 nan 8.150 nan 0.000 0.489 264 P HA -0.002 nan 4.420 nan 0.000 0.264 264 P C 0.915 178.226 177.300 0.018 0.000 1.183 264 P CA 0.069 63.219 63.100 0.083 0.000 0.763 264 P CB 0.443 32.199 31.700 0.092 0.000 0.807 265 R N 3.036 123.538 120.500 0.002 0.000 2.103 265 R HA -0.175 4.165 4.340 0.000 0.000 0.234 265 R C 0.274 176.552 176.300 -0.036 0.000 1.132 265 R CA 1.346 57.425 56.100 -0.034 0.000 0.925 265 R CB -0.713 29.573 30.300 -0.023 0.000 0.842 265 R HN 0.594 nan 8.270 nan 0.000 0.430 266 H N -0.328 118.711 119.070 -0.050 0.000 3.187 266 H HA 0.066 4.622 4.556 0.000 0.000 0.286 266 H C 0.423 175.704 175.328 -0.078 0.000 0.944 266 H CA 0.943 56.956 56.048 -0.057 0.000 1.429 266 H CB 0.547 30.281 29.762 -0.046 0.000 1.483 266 H HN 0.548 nan 8.280 nan 0.000 0.555 267 A N 2.708 125.488 122.820 -0.066 0.000 2.832 267 A HA -0.237 4.083 4.320 0.000 0.000 0.280 267 A C 1.140 178.674 177.584 -0.082 0.000 1.464 267 A CA 0.752 52.740 52.037 -0.081 0.000 0.804 267 A CB -2.195 16.756 19.000 -0.082 0.000 1.020 267 A HN 0.799 nan 8.150 nan 0.000 0.563 268 S N -1.652 114.004 115.700 -0.072 0.000 2.655 268 S HA 0.645 5.115 4.470 0.000 0.000 0.265 268 S C 0.791 175.389 174.600 -0.004 0.000 1.240 268 S CA 0.131 58.312 58.200 -0.032 0.000 0.986 268 S CB 0.540 63.725 63.200 -0.025 0.000 0.985 268 S HN 1.358 nan 8.310 nan 0.000 0.562 269 F N 1.426 121.330 119.950 -0.077 0.000 2.146 269 F HA -0.058 4.469 4.527 0.000 0.000 0.298 269 F C 2.099 177.807 175.800 -0.153 0.000 1.096 269 F CA 1.694 59.628 58.000 -0.110 0.000 1.275 269 F CB -0.906 38.026 39.000 -0.113 0.000 1.008 269 F HN 0.445 nan 8.300 nan 0.000 0.480 270 V N -2.280 117.452 119.914 -0.302 0.000 2.626 270 V HA -0.162 3.958 4.120 0.000 0.000 0.252 270 V C 2.194 178.057 176.094 -0.385 0.000 1.067 270 V CA 1.971 64.016 62.300 -0.425 0.000 1.081 270 V CB -1.413 30.300 31.823 -0.182 0.000 0.686 270 V HN 0.316 nan 8.190 nan 0.000 0.468 271 S N 0.416 115.954 115.700 -0.271 0.000 2.402 271 S HA -0.157 4.313 4.470 0.000 0.000 0.229 271 S C 1.905 176.362 174.600 -0.239 0.000 1.021 271 S CA 1.732 59.800 58.200 -0.221 0.000 0.974 271 S CB -0.305 62.792 63.200 -0.172 0.000 0.800 271 S HN 0.801 nan 8.310 nan 0.000 0.484 272 E N 1.554 121.575 120.200 -0.298 0.000 2.047 272 E HA -0.082 4.268 4.350 0.000 0.000 0.191 272 E C 1.880 178.266 176.600 -0.355 0.000 0.987 272 E CA 1.214 57.462 56.400 -0.253 0.000 0.799 272 E CB -0.486 29.090 29.700 -0.206 0.000 0.752 272 E HN 0.248 nan 8.360 nan 0.000 0.449 273 V N 1.064 120.543 119.914 -0.725 0.000 2.343 273 V HA -0.243 3.877 4.120 0.000 0.000 0.247 273 V C 2.430 178.311 176.094 -0.355 0.000 1.051 273 V CA 1.826 63.653 62.300 -0.789 0.000 1.036 273 V CB -1.079 30.084 31.823 -1.099 0.000 0.654 273 V HN 0.450 nan 8.190 nan 0.000 0.451 274 A N 0.154 122.790 122.820 -0.307 0.000 1.877 274 A HA -0.140 4.180 4.320 0.000 0.000 0.216 274 A C 2.438 179.951 177.584 -0.117 0.000 1.186 274 A CA 2.191 54.115 52.037 -0.189 0.000 0.620 274 A CB -0.846 18.044 19.000 -0.183 0.000 0.822 274 A HN 0.577 nan 8.150 nan 0.000 0.443 275 A N -1.139 121.617 122.820 -0.106 0.000 1.933 275 A HA -0.079 4.241 4.320 0.000 0.000 0.218 275 A C 2.289 179.879 177.584 0.011 0.000 1.175 275 A CA 2.281 54.290 52.037 -0.047 0.000 0.628 275 A CB -1.190 17.787 19.000 -0.039 0.000 0.814 275 A HN 0.440 nan 8.150 nan 0.000 0.444 276 T N 0.220 114.804 114.554 0.051 0.000 2.777 276 T HA -0.043 4.307 4.350 0.000 0.000 0.266 276 T C 1.782 176.568 174.700 0.143 0.000 1.040 276 T CA 1.381 63.586 62.100 0.174 0.000 1.141 276 T CB -0.365 68.742 68.868 0.398 0.000 0.868 276 T HN 0.430 nan 8.240 nan 0.000 0.444 277 I N 1.376 121.985 120.570 0.065 0.000 2.226 277 I HA -0.180 3.990 4.170 0.000 0.000 0.245 277 I C 2.913 179.034 176.117 0.007 0.000 1.100 277 I CA 1.140 62.451 61.300 0.018 0.000 1.374 277 I CB -0.449 37.528 38.000 -0.039 0.000 1.057 277 I HN 0.192 nan 8.210 nan 0.000 0.413 278 A N 0.170 122.985 122.820 -0.009 0.000 1.933 278 A HA -0.260 4.060 4.320 0.000 0.000 0.218 278 A C 2.308 179.898 177.584 0.010 0.000 1.175 278 A CA 1.915 53.943 52.037 -0.015 0.000 0.628 278 A CB -0.585 18.396 19.000 -0.031 0.000 0.814 278 A HN 0.517 nan 8.150 nan 0.000 0.444 279 E N -0.639 119.580 120.200 0.032 0.000 2.107 279 E HA -0.183 4.168 4.350 0.000 0.000 0.191 279 E C 0.741 177.376 176.600 0.059 0.000 0.982 279 E CA 1.351 57.778 56.400 0.045 0.000 0.809 279 E CB 0.025 29.761 29.700 0.060 0.000 0.756 279 E HN 0.531 nan 8.360 nan 0.000 0.459 280 D N -0.513 119.936 120.400 0.083 0.000 2.388 280 D HA 0.095 4.735 4.640 0.000 0.000 0.208 280 D C 0.868 177.204 176.300 0.060 0.000 1.035 280 D CA 0.384 54.442 54.000 0.097 0.000 0.875 280 D CB 0.609 41.525 40.800 0.192 0.000 0.984 280 D HN 0.190 nan 8.370 nan 0.000 0.508 281 L N 1.107 122.349 121.223 0.032 0.000 3.218 281 L HA 0.202 4.542 4.340 0.000 0.000 0.279 281 L C 1.282 178.151 176.870 -0.002 0.000 1.287 281 L CA -0.104 54.742 54.840 0.008 0.000 1.024 281 L CB 0.874 42.925 42.059 -0.013 0.000 1.409 281 L HN -0.074 nan 8.230 nan 0.000 0.580 282 L N 1.440 122.664 121.223 0.003 0.000 2.043 282 L HA -0.257 4.083 4.340 0.000 0.000 0.212 282 L C 2.360 179.227 176.870 -0.004 0.000 1.075 282 L CA 2.445 57.281 54.840 -0.005 0.000 0.752 282 L CB -0.343 41.717 42.059 0.001 0.000 0.891 282 L HN 0.532 nan 8.230 nan 0.000 0.432 283 D N -1.369 119.033 120.400 0.003 0.000 2.309 283 D HA -0.228 4.412 4.640 0.000 0.000 0.212 283 D C 1.595 177.897 176.300 0.002 0.000 0.968 283 D CA 1.107 55.110 54.000 0.005 0.000 0.882 283 D CB -0.229 40.576 40.800 0.009 0.000 0.918 283 D HN 0.394 nan 8.370 nan 0.000 0.503 284 M N 0.108 119.705 119.600 -0.004 0.000 2.428 284 M HA 0.243 4.723 4.480 0.000 0.000 0.239 284 M C 0.594 176.885 176.300 -0.015 0.000 1.121 284 M CA -0.088 55.208 55.300 -0.008 0.000 1.019 284 M CB 0.261 32.854 32.600 -0.011 0.000 1.485 284 M HN -0.056 nan 8.290 nan 0.000 0.484 285 L N 1.158 122.368 121.223 -0.022 0.000 2.313 285 L HA 0.202 4.542 4.340 0.000 0.000 0.282 285 L C 1.145 177.999 176.870 -0.028 0.000 1.092 285 L CA -0.236 54.580 54.840 -0.041 0.000 0.831 285 L CB 0.996 43.015 42.059 -0.066 0.000 1.159 285 L HN 0.181 nan 8.230 nan 0.000 0.442 286 L N 3.381 124.589 121.223 -0.025 0.000 2.554 286 L HA 0.363 4.703 4.340 0.000 0.000 0.225 286 L C 0.668 177.548 176.870 0.017 0.000 1.104 286 L CA 0.111 54.964 54.840 0.022 0.000 0.866 286 L CB 0.150 42.227 42.059 0.030 0.000 1.047 286 L HN 0.731 nan 8.230 nan 0.000 0.468 287 A N -0.775 121.959 122.820 -0.145 0.000 2.609 287 A HA 0.709 5.029 4.320 0.000 0.000 0.291 287 A C -2.765 174.540 177.584 -0.465 0.000 1.096 287 A CA -1.089 50.681 52.037 -0.446 0.000 0.684 287 A CB 0.858 19.721 19.000 -0.229 0.000 1.282 287 A HN -0.224 nan 8.150 nan 0.000 0.412 288 P HA 0.390 nan 4.420 nan 0.000 0.271 288 P C -2.609 174.551 177.300 -0.233 0.000 1.218 288 P CA -0.891 61.984 63.100 -0.375 0.000 0.780 288 P CB -0.105 31.374 31.700 -0.368 0.000 0.901 289 P HA 0.175 nan 4.420 nan 0.000 0.270 289 P C -0.461 176.760 177.300 -0.132 0.000 1.242 289 P CA 0.514 63.532 63.100 -0.137 0.000 0.768 289 P CB 0.136 31.762 31.700 -0.123 0.000 0.820 290 I N 4.470 124.967 120.570 -0.121 0.000 2.359 290 I HA 0.342 4.512 4.170 0.000 0.000 0.294 290 I C 0.812 176.862 176.117 -0.112 0.000 0.987 290 I CA -0.684 60.551 61.300 -0.108 0.000 1.225 290 I CB 1.342 39.288 38.000 -0.089 0.000 1.366 290 I HN 0.120 nan 8.210 nan 0.000 0.466 291 R N 4.977 125.408 120.500 -0.116 0.000 2.343 291 R HA 0.572 4.912 4.340 0.000 0.000 0.320 291 R C -1.224 174.996 176.300 -0.135 0.000 0.956 291 R CA -0.671 55.350 56.100 -0.131 0.000 0.836 291 R CB 2.119 32.334 30.300 -0.143 0.000 1.151 291 R HN 0.334 nan 8.270 nan 0.000 0.450 292 V N 3.701 123.525 119.914 -0.150 0.000 2.313 292 V HA 0.322 4.443 4.120 0.000 0.000 0.278 292 V C 0.217 176.174 176.094 -0.228 0.000 1.017 292 V CA -0.402 61.791 62.300 -0.179 0.000 0.823 292 V CB 1.103 32.833 31.823 -0.154 0.000 1.010 292 V HN 0.974 nan 8.190 nan 0.000 0.443 293 T N 1.596 115.974 114.554 -0.295 0.000 2.831 293 T HA 0.764 5.114 4.350 0.000 0.000 0.287 293 T C 0.372 174.740 174.700 -0.554 0.000 1.070 293 T CA -0.301 61.607 62.100 -0.320 0.000 1.010 293 T CB 1.723 70.458 68.868 -0.221 0.000 1.264 293 T HN 0.725 nan 8.240 nan 0.000 0.532 294 G N -0.148 108.371 108.800 -0.467 0.000 2.594 294 G HA2 0.479 4.439 3.960 0.000 0.000 0.243 294 G HA3 0.479 4.439 3.960 0.000 0.000 0.243 294 G C -0.641 173.786 174.900 -0.789 0.000 1.229 294 G CA -0.618 43.988 45.100 -0.823 0.000 0.843 294 G HN 0.495 nan 8.290 nan 0.000 0.578 295 F N -0.700 118.752 119.950 -0.831 0.000 2.403 295 F HA 0.175 4.702 4.527 0.000 0.000 0.320 295 F C 1.187 176.993 175.800 0.010 0.000 1.176 295 F CA -0.547 57.279 58.000 -0.290 0.000 1.206 295 F CB 0.726 39.567 39.000 -0.265 0.000 1.235 295 F HN 0.275 nan 8.300 nan 0.000 0.565 296 D N 1.198 121.735 120.400 0.228 0.000 2.801 296 D HA 0.094 4.735 4.640 0.000 0.000 0.232 296 D C 0.147 176.510 176.300 0.105 0.000 1.128 296 D CA 0.314 54.398 54.000 0.139 0.000 1.003 296 D CB -0.303 40.545 40.800 0.080 0.000 1.110 296 D HN 0.595 nan 8.370 nan 0.000 0.477 297 T N -2.771 111.885 114.554 0.170 0.000 2.864 297 T HA 0.586 4.936 4.350 0.000 0.000 0.299 297 T C -2.909 171.788 174.700 -0.003 0.000 1.166 297 T CA -1.967 60.180 62.100 0.077 0.000 1.007 297 T CB 2.078 71.015 68.868 0.114 0.000 1.219 297 T HN -0.262 nan 8.240 nan 0.000 0.506 298 P HA 0.244 nan 4.420 nan 0.000 0.272 298 P C -1.194 175.922 177.300 -0.306 0.000 1.240 298 P CA -0.452 62.460 63.100 -0.314 0.000 0.791 298 P CB 0.086 31.398 31.700 -0.646 0.000 0.978 299 Y N 3.731 123.802 120.300 -0.382 0.000 2.605 299 Y HA 0.127 4.677 4.550 0.000 0.000 0.336 299 Y C -1.868 173.999 175.900 -0.056 0.000 1.111 299 Y CA -1.812 56.035 58.100 -0.420 0.000 1.422 299 Y CB -0.125 38.129 38.460 -0.344 0.000 1.193 299 Y HN 0.257 nan 8.280 nan 0.000 0.526 300 P HA -0.020 nan 4.420 nan 0.000 0.278 300 P C -0.365 177.112 177.300 0.295 0.000 1.238 300 P CA 0.040 63.248 63.100 0.179 0.000 0.794 300 P CB 1.347 33.088 31.700 0.068 0.000 0.955 301 Y N 3.995 124.391 120.300 0.160 0.000 2.163 301 Y HA 0.030 4.580 4.550 0.000 0.000 0.288 301 Y C 2.620 178.585 175.900 0.107 0.000 1.112 301 Y CA 2.083 60.257 58.100 0.125 0.000 1.104 301 Y CB -1.136 37.348 38.460 0.040 0.000 1.016 301 Y HN 0.437 nan 8.280 nan 0.000 0.497 302 A N 0.220 123.054 122.820 0.023 0.000 1.917 302 A HA -0.256 4.064 4.320 0.000 0.000 0.219 302 A C 1.691 179.230 177.584 -0.075 0.000 1.182 302 A CA 2.140 54.130 52.037 -0.078 0.000 0.633 302 A CB -0.762 18.273 19.000 0.058 0.000 0.819 302 A HN 0.636 nan 8.150 nan 0.000 0.448 303 Q N -0.055 119.746 119.800 0.002 0.000 2.217 303 Q HA 0.107 4.447 4.340 0.000 0.000 0.226 303 Q C 0.947 176.983 176.000 0.060 0.000 0.875 303 Q CA 0.129 55.948 55.803 0.027 0.000 0.974 303 Q CB 0.230 28.996 28.738 0.046 0.000 1.079 303 Q HN 0.631 nan 8.270 nan 0.000 0.463 304 D N 1.310 121.741 120.400 0.051 0.000 2.126 304 D HA -0.226 4.414 4.640 0.000 0.000 0.190 304 D C 1.052 177.460 176.300 0.179 0.000 1.001 304 D CA 1.218 55.325 54.000 0.179 0.000 0.841 304 D CB 0.515 41.405 40.800 0.151 0.000 0.949 304 D HN 0.063 nan 8.370 nan 0.000 0.446 305 K N 0.064 120.524 120.400 0.100 0.000 2.442 305 K HA 0.005 4.325 4.320 0.000 0.000 0.198 305 K C 2.094 178.748 176.600 0.090 0.000 1.042 305 K CA 0.120 56.461 56.287 0.090 0.000 0.958 305 K CB -0.057 32.472 32.500 0.049 0.000 0.766 305 K HN 0.381 nan 8.250 nan 0.000 0.474 306 L N -1.220 120.066 121.223 0.105 0.000 2.354 306 L HA 0.012 4.352 4.340 0.000 0.000 0.212 306 L C 2.158 179.147 176.870 0.197 0.000 1.091 306 L CA 0.273 55.185 54.840 0.119 0.000 0.828 306 L CB -0.231 41.882 42.059 0.090 0.000 0.973 306 L HN 0.010 nan 8.230 nan 0.000 0.461 307 Y N 1.112 121.444 120.300 0.053 0.000 2.206 307 Y HA -0.038 4.513 4.550 0.000 0.000 0.292 307 Y C 1.080 176.903 175.900 -0.128 0.000 1.123 307 Y CA 0.203 58.296 58.100 -0.012 0.000 1.142 307 Y CB 0.103 38.351 38.460 -0.353 0.000 1.006 307 Y HN -0.004 nan 8.280 nan 0.000 0.518 308 L N 3.490 124.830 121.223 0.195 0.000 2.513 308 L HA 0.219 4.559 4.340 0.000 0.000 0.272 308 L C -2.508 174.339 176.870 -0.038 0.000 1.187 308 L CA -1.648 53.270 54.840 0.131 0.000 0.895 308 L CB -0.023 42.156 42.059 0.201 0.000 1.147 308 L HN -0.007 nan 8.230 nan 0.000 0.483 309 P HA 0.040 nan 4.420 nan 0.000 0.260 309 P C -0.873 176.384 177.300 -0.072 0.000 1.172 309 P CA 0.168 63.178 63.100 -0.150 0.000 0.760 309 P CB 0.193 31.789 31.700 -0.174 0.000 0.773 310 T N -0.858 113.664 114.554 -0.054 0.000 2.927 310 T HA 0.215 4.565 4.350 0.000 0.000 0.281 310 T C 1.288 175.968 174.700 -0.032 0.000 0.998 310 T CA -0.780 61.305 62.100 -0.026 0.000 1.019 310 T CB 0.565 69.429 68.868 -0.007 0.000 1.061 310 T HN -0.007 nan 8.240 nan 0.000 0.518 311 V N 1.461 121.362 119.914 -0.022 0.000 2.392 311 V HA -0.180 3.940 4.120 0.000 0.000 0.249 311 V C 2.949 179.030 176.094 -0.021 0.000 1.059 311 V CA 2.451 64.738 62.300 -0.022 0.000 1.051 311 V CB -1.415 30.399 31.823 -0.014 0.000 0.658 311 V HN 1.096 nan 8.190 nan 0.000 0.455 312 T N -0.459 114.086 114.554 -0.015 0.000 2.708 312 T HA -0.260 4.090 4.350 0.000 0.000 0.266 312 T C 2.072 176.762 174.700 -0.017 0.000 1.037 312 T CA 1.959 64.052 62.100 -0.012 0.000 1.146 312 T CB -0.260 68.605 68.868 -0.005 0.000 0.865 312 T HN 0.375 nan 8.240 nan 0.000 0.435 313 R N 0.472 120.958 120.500 -0.022 0.000 2.096 313 R HA 0.014 4.355 4.340 0.000 0.000 0.235 313 R C 2.325 178.598 176.300 -0.046 0.000 1.127 313 R CA 1.272 57.353 56.100 -0.031 0.000 0.968 313 R CB -0.417 29.855 30.300 -0.047 0.000 0.861 313 R HN 0.416 nan 8.270 nan 0.000 0.440 314 I N 0.258 120.798 120.570 -0.052 0.000 2.252 314 I HA -0.266 3.904 4.170 0.000 0.000 0.245 314 I C 1.986 178.079 176.117 -0.040 0.000 1.102 314 I CA 1.034 62.301 61.300 -0.055 0.000 1.385 314 I CB -0.172 37.794 38.000 -0.057 0.000 1.064 314 I HN 0.221 nan 8.210 nan 0.000 0.414 315 L N 0.491 121.697 121.223 -0.030 0.000 2.093 315 L HA -0.186 4.154 4.340 0.000 0.000 0.208 315 L C 2.237 179.096 176.870 -0.017 0.000 1.085 315 L CA 1.054 55.881 54.840 -0.021 0.000 0.755 315 L CB -0.675 41.375 42.059 -0.016 0.000 0.904 315 L HN 0.323 nan 8.230 nan 0.000 0.435 316 N N 0.337 119.027 118.700 -0.017 0.000 2.188 316 N HA -0.131 4.609 4.740 0.000 0.000 0.184 316 N C 1.864 177.366 175.510 -0.014 0.000 1.018 316 N CA 1.474 54.517 53.050 -0.012 0.000 0.858 316 N CB -0.200 38.282 38.487 -0.009 0.000 0.989 316 N HN 0.304 nan 8.380 nan 0.000 0.426 317 A N 0.896 123.701 122.820 -0.025 0.000 1.898 317 A HA 0.114 4.435 4.320 0.000 0.000 0.216 317 A C 2.351 179.919 177.584 -0.027 0.000 1.181 317 A CA 1.657 53.675 52.037 -0.032 0.000 0.620 317 A CB -0.734 18.235 19.000 -0.051 0.000 0.819 317 A HN 0.288 nan 8.150 nan 0.000 0.442 318 A N -0.028 122.776 122.820 -0.027 0.000 1.902 318 A HA -0.182 4.138 4.320 0.000 0.000 0.217 318 A C 2.133 179.712 177.584 -0.008 0.000 1.181 318 A CA 2.017 54.042 52.037 -0.021 0.000 0.623 318 A CB -0.456 18.532 19.000 -0.021 0.000 0.818 318 A HN 0.559 nan 8.150 nan 0.000 0.443 319 K N -0.358 120.040 120.400 -0.004 0.000 2.057 319 K HA -0.152 4.168 4.320 0.000 0.000 0.207 319 K C 2.260 178.871 176.600 0.019 0.000 1.049 319 K CA 1.306 57.596 56.287 0.005 0.000 0.931 319 K CB -0.186 32.316 32.500 0.003 0.000 0.714 319 K HN 0.460 nan 8.250 nan 0.000 0.440 320 R N -0.020 120.491 120.500 0.019 0.000 2.081 320 R HA -0.109 4.231 4.340 0.000 0.000 0.235 320 R C 2.422 178.763 176.300 0.069 0.000 1.131 320 R CA 1.308 57.434 56.100 0.044 0.000 0.960 320 R CB -0.388 29.931 30.300 0.031 0.000 0.856 320 R HN 0.242 nan 8.270 nan 0.000 0.436 321 A N 1.248 124.082 122.820 0.024 0.000 1.898 321 A HA -0.090 4.230 4.320 0.000 0.000 0.216 321 A C 2.198 179.809 177.584 0.045 0.000 1.181 321 A CA 1.064 53.106 52.037 0.008 0.000 0.620 321 A CB -0.422 18.558 19.000 -0.033 0.000 0.819 321 A HN 0.158 nan 8.150 nan 0.000 0.442 322 L N -0.666 120.577 121.223 0.035 0.000 2.109 322 L HA -0.111 4.229 4.340 0.000 0.000 0.207 322 L C 1.376 178.278 176.870 0.053 0.000 1.086 322 L CA 1.129 55.990 54.840 0.035 0.000 0.760 322 L CB -0.398 41.671 42.059 0.017 0.000 0.910 322 L HN 0.247 nan 8.230 nan 0.000 0.437 323 D N -1.587 118.849 120.400 0.059 0.000 2.349 323 D HA -0.053 4.587 4.640 0.000 0.000 0.215 323 D C 0.660 176.999 176.300 0.064 0.000 1.016 323 D CA 0.203 54.231 54.000 0.046 0.000 0.870 323 D CB -0.023 40.793 40.800 0.026 0.000 0.917 323 D HN 0.137 nan 8.370 nan 0.000 0.524 324 Y N 0.000 120.291 120.300 -0.014 0.000 2.660 324 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 324 Y CA 0.000 58.092 58.100 -0.014 0.000 1.940 324 Y CB 0.000 38.450 38.460 -0.016 0.000 1.050 324 Y HN 0.000 nan 8.280 nan 0.000 0.758