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 3a6j_1_D DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAXG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYQ NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YWDFVKDPAV IQQLYPEGFL GWDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.612 176.600 0.020 0.000 0.988 3 K CA 0.000 56.293 56.287 0.010 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 S N 0.845 116.573 115.700 0.047 0.000 2.579 4 S HA 0.131 4.553 4.470 -0.079 0.000 0.275 4 S C 1.076 175.695 174.600 0.032 0.000 1.345 4 S CA 0.107 58.358 58.200 0.085 0.000 1.031 4 S CB 0.667 63.962 63.200 0.158 0.000 0.892 4 S HN 0.492 nan 8.310 nan 0.000 0.529 5 V N 1.765 121.650 119.914 -0.049 0.000 3.647 5 V HA 0.457 4.529 4.120 -0.079 0.000 0.279 5 V C -0.019 175.908 176.094 -0.278 0.000 1.314 5 V CA -0.077 62.105 62.300 -0.197 0.000 1.125 5 V CB -1.129 30.500 31.823 -0.323 0.000 0.907 5 V HN 0.632 nan 8.190 nan 0.000 0.434 6 F N 0.214 120.179 119.950 0.025 0.000 2.404 6 F HA 0.488 4.967 4.527 -0.081 0.000 0.358 6 F C 1.508 177.333 175.800 0.042 0.000 1.120 6 F CA -0.205 57.812 58.000 0.030 0.000 1.144 6 F CB 1.663 40.673 39.000 0.018 0.000 1.133 6 F HN -0.199 nan 8.300 nan 0.000 0.495 7 V N 3.478 123.516 119.914 0.207 0.000 2.324 7 V HA -0.313 3.759 4.120 -0.079 0.000 0.250 7 V C 2.374 178.529 176.094 0.102 0.000 1.060 7 V CA 2.434 64.826 62.300 0.154 0.000 1.042 7 V CB -1.131 30.755 31.823 0.106 0.000 0.650 7 V HN 1.066 nan 8.190 nan 0.000 0.450 8 G N -0.637 108.233 108.800 0.117 0.000 2.462 8 G HA2 -0.220 3.692 3.960 -0.079 0.000 0.220 8 G HA3 -0.220 3.692 3.960 -0.079 0.000 0.220 8 G C 1.319 176.255 174.900 0.059 0.000 1.121 8 G CA 0.759 45.896 45.100 0.062 0.000 0.758 8 G HN 0.635 nan 8.290 nan 0.000 0.559 9 E N -0.507 119.753 120.200 0.100 0.000 2.479 9 E HA 0.238 4.540 4.350 -0.079 0.000 0.193 9 E C 0.340 176.983 176.600 0.072 0.000 1.049 9 E CA -0.336 56.110 56.400 0.077 0.000 0.870 9 E CB 0.309 30.068 29.700 0.099 0.000 0.944 9 E HN 0.345 nan 8.360 nan 0.000 0.492 10 L N 1.098 122.371 121.223 0.082 0.000 2.375 10 L HA 0.280 4.572 4.340 -0.079 0.000 0.268 10 L C 0.870 177.778 176.870 0.063 0.000 1.058 10 L CA -0.846 54.039 54.840 0.074 0.000 0.803 10 L CB 1.262 43.389 42.059 0.114 0.000 1.212 10 L HN -0.017 nan 8.230 nan 0.000 0.451 11 T N -3.313 111.262 114.554 0.035 0.000 2.816 11 T HA 0.068 4.371 4.350 -0.079 0.000 0.282 11 T C 1.159 175.900 174.700 0.068 0.000 0.993 11 T CA -0.674 61.440 62.100 0.023 0.000 0.994 11 T CB 0.897 69.714 68.868 -0.085 0.000 1.025 11 T HN 0.808 nan 8.240 nan 0.000 0.529 12 W N 0.729 122.038 121.300 0.014 0.000 2.425 12 W HA 0.016 4.657 4.660 -0.033 0.000 0.277 12 W C 1.002 177.564 176.519 0.071 0.000 1.231 12 W CA 0.344 57.706 57.345 0.028 0.000 1.248 12 W CB -0.759 28.692 29.460 -0.014 0.000 1.117 12 W HN 0.481 nan 8.180 nan 0.000 0.568 13 K N 1.455 121.440 120.400 -0.691 0.000 2.057 13 K HA -0.120 4.153 4.320 -0.079 0.000 0.206 13 K C 1.830 178.281 176.600 -0.247 0.000 1.050 13 K CA 1.678 57.542 56.287 -0.705 0.000 0.935 13 K CB -0.562 31.466 32.500 -0.786 0.000 0.715 13 K HN 0.333 nan 8.250 nan 0.000 0.439 14 E N -0.232 119.880 120.200 -0.146 0.000 2.072 14 E HA -0.194 4.108 4.350 -0.079 0.000 0.191 14 E C 1.965 178.574 176.600 0.015 0.000 0.985 14 E CA 0.989 57.355 56.400 -0.056 0.000 0.801 14 E CB -0.233 29.452 29.700 -0.025 0.000 0.750 14 E HN 0.269 nan 8.360 nan 0.000 0.452 15 Y N 1.890 122.168 120.300 -0.037 0.000 2.114 15 Y HA -0.248 4.262 4.550 -0.067 0.000 0.284 15 Y C 2.269 178.167 175.900 -0.003 0.000 1.143 15 Y CA 2.038 60.134 58.100 -0.006 0.000 1.135 15 Y CB -0.116 38.354 38.460 0.018 0.000 0.980 15 Y HN -0.017 nan 8.280 nan 0.000 0.499 16 E N 0.031 120.275 120.200 0.073 0.000 2.070 16 E HA -0.286 4.017 4.350 -0.079 0.000 0.197 16 E C 2.255 178.800 176.600 -0.093 0.000 1.004 16 E CA 1.335 57.740 56.400 0.008 0.000 0.805 16 E CB -0.381 29.413 29.700 0.158 0.000 0.744 16 E HN 0.583 nan 8.360 nan 0.000 0.451 17 A N 1.175 123.941 122.820 -0.089 0.000 1.933 17 A HA -0.165 4.108 4.320 -0.079 0.000 0.218 17 A C 2.141 179.655 177.584 -0.117 0.000 1.175 17 A CA 1.191 53.173 52.037 -0.092 0.000 0.628 17 A CB -0.386 18.563 19.000 -0.086 0.000 0.814 17 A HN 0.118 nan 8.150 nan 0.000 0.444 18 R N -0.478 119.928 120.500 -0.156 0.000 2.092 18 R HA -0.041 4.251 4.340 -0.079 0.000 0.231 18 R C 2.003 178.173 176.300 -0.217 0.000 1.119 18 R CA 1.367 57.363 56.100 -0.174 0.000 0.970 18 R CB -1.108 29.086 30.300 -0.176 0.000 0.864 18 R HN 0.442 nan 8.270 nan 0.000 0.440 19 V N 0.967 120.699 119.914 -0.305 0.000 2.719 19 V HA 0.003 4.076 4.120 -0.079 0.000 0.252 19 V C 1.435 177.442 176.094 -0.146 0.000 1.065 19 V CA 1.009 63.153 62.300 -0.260 0.000 1.086 19 V CB -0.576 31.058 31.823 -0.315 0.000 0.700 19 V HN 0.224 nan 8.190 nan 0.000 0.467 23 D N -0.530 119.794 120.400 -0.127 0.000 2.327 23 D HA 0.264 4.856 4.640 -0.079 0.000 0.205 23 D C 1.328 177.535 176.300 -0.155 0.000 0.989 23 D CA 0.854 54.782 54.000 -0.119 0.000 0.873 23 D CB 0.127 40.878 40.800 -0.082 0.000 0.955 23 D HN 0.552 nan 8.370 nan 0.000 0.515 24 C N 0.716 119.911 119.300 -0.175 0.000 2.652 24 C HA 0.529 4.942 4.460 -0.079 0.000 0.412 24 C C 0.468 175.302 174.990 -0.259 0.000 1.294 24 C CA -0.393 58.513 59.018 -0.187 0.000 2.127 24 C CB 0.174 27.803 27.740 -0.184 0.000 2.691 24 C HN 0.360 nan 8.230 nan 0.000 0.615 25 V N 7.525 127.293 119.914 -0.242 0.000 2.394 25 V HA 0.395 4.467 4.120 -0.079 0.000 0.282 25 V C 0.155 176.132 176.094 -0.196 0.000 1.031 25 V CA -0.200 61.904 62.300 -0.327 0.000 0.881 25 V CB 1.252 32.919 31.823 -0.261 0.000 0.982 25 V HN 0.722 nan 8.190 nan 0.000 0.451 26 L N 5.806 126.919 121.223 -0.184 0.000 2.331 26 L HA 0.662 4.954 4.340 -0.079 0.000 0.275 26 L C -0.285 176.570 176.870 -0.025 0.000 1.022 26 L CA -0.414 54.394 54.840 -0.053 0.000 0.812 26 L CB 1.758 43.831 42.059 0.024 0.000 1.257 26 L HN 0.492 nan 8.230 nan 0.000 0.435 27 M N 4.322 123.924 119.600 0.004 0.000 2.395 27 M HA 0.443 4.876 4.480 -0.079 0.000 0.307 27 M C -1.397 174.930 176.300 0.044 0.000 1.091 27 M CA -0.660 54.650 55.300 0.016 0.000 0.919 27 M CB 2.772 35.360 32.600 -0.020 0.000 1.662 27 M HN 0.271 nan 8.290 nan 0.000 0.440 28 L N 5.543 126.802 121.223 0.060 0.000 2.377 28 L HA 0.644 4.936 4.340 -0.079 0.000 0.270 28 L C -2.748 174.164 176.870 0.069 0.000 0.991 28 L CA -1.509 53.376 54.840 0.074 0.000 0.851 28 L CB 1.617 43.727 42.059 0.085 0.000 1.218 28 L HN 0.298 nan 8.230 nan 0.000 0.420 29 P HA 0.275 nan 4.420 nan 0.000 0.281 29 P C -1.251 176.097 177.300 0.080 0.000 1.252 29 P CA -0.165 62.976 63.100 0.068 0.000 0.778 29 P CB 1.252 32.992 31.700 0.068 0.000 0.895 30 V N 3.673 123.645 119.914 0.096 0.000 2.349 30 V HA 0.601 4.673 4.120 -0.079 0.000 0.284 30 V C 0.776 176.962 176.094 0.153 0.000 1.014 30 V CA -0.110 62.260 62.300 0.117 0.000 0.826 30 V CB 1.048 32.947 31.823 0.126 0.000 1.009 30 V HN 0.758 nan 8.190 nan 0.000 0.431 31 G N 2.969 111.840 108.800 0.119 0.000 3.310 31 G HA2 0.975 4.888 3.960 -0.079 0.000 0.176 31 G HA3 0.975 4.888 3.960 -0.079 0.000 0.176 31 G C -0.386 174.536 174.900 0.036 0.000 1.307 31 G CA -0.068 45.109 45.100 0.128 0.000 0.935 31 G HN 1.271 nan 8.290 nan 0.000 0.628 32 A N -2.151 120.623 122.820 -0.077 0.000 2.522 32 A HA 0.539 4.812 4.320 -0.079 0.000 0.291 32 A C -2.281 175.190 177.584 -0.188 0.000 1.039 32 A CA -0.455 51.443 52.037 -0.231 0.000 0.643 32 A CB 0.937 19.514 19.000 -0.705 0.000 1.310 32 A HN 1.503 nan 8.150 nan 0.000 0.436 33 L N 1.018 122.130 121.223 -0.184 0.000 2.324 33 L HA 0.782 5.074 4.340 -0.079 0.000 0.274 33 L C -0.259 176.608 176.870 -0.005 0.000 1.012 33 L CA 0.260 55.031 54.840 -0.115 0.000 0.859 33 L CB 0.798 42.758 42.059 -0.165 0.000 1.224 33 L HN 0.783 nan 8.230 nan 0.000 0.429 34 E N 2.359 122.617 120.200 0.096 0.000 2.331 34 E HA 0.366 4.668 4.350 -0.079 0.000 0.275 34 E C -1.286 175.458 176.600 0.241 0.000 0.895 34 E CA -0.871 55.617 56.400 0.147 0.000 0.753 34 E CB 1.582 31.389 29.700 0.177 0.000 1.216 34 E HN 0.641 nan 8.360 nan 0.000 0.434 35 Q N 1.991 121.846 119.800 0.091 0.000 2.315 35 Q HA 0.086 4.379 4.340 -0.079 0.000 0.289 35 Q C -1.017 174.984 176.000 0.002 0.000 1.044 35 Q CA 0.824 56.657 55.803 0.049 0.000 0.920 35 Q CB 0.413 29.088 28.738 -0.105 0.000 1.214 35 Q HN 0.488 nan 8.270 nan 0.000 0.392 36 H N 1.995 121.035 119.070 -0.051 0.000 2.624 36 H HA 0.509 5.017 4.556 -0.079 0.000 0.233 36 H C 0.217 175.442 175.328 -0.171 0.000 1.376 36 H CA 0.419 56.365 56.048 -0.169 0.000 1.137 36 H CB 0.642 30.296 29.762 -0.180 0.000 1.867 36 H HN 1.110 nan 8.280 nan 0.000 0.547 37 G N -0.407 108.383 108.800 -0.018 0.000 2.725 37 G HA2 -0.279 3.634 3.960 -0.079 0.000 0.220 37 G HA3 -0.279 3.634 3.960 -0.079 0.000 0.220 37 G C 0.356 175.394 174.900 0.229 0.000 1.357 37 G CA -0.079 45.072 45.100 0.085 0.000 0.866 37 G HN 0.660 nan 8.290 nan 0.000 0.548 38 H N 0.121 119.301 119.070 0.183 0.000 2.544 38 H HA 0.041 4.549 4.556 -0.079 0.000 0.269 38 H C 1.997 177.408 175.328 0.138 0.000 0.970 38 H CA 0.871 57.003 56.048 0.141 0.000 1.219 38 H CB 0.193 30.041 29.762 0.143 0.000 1.421 38 H HN 0.661 nan 8.280 nan 0.000 0.555 39 H N -0.741 118.417 119.070 0.146 0.000 2.586 39 H HA 0.253 4.761 4.556 -0.079 0.000 0.273 39 H C 0.313 175.679 175.328 0.064 0.000 0.997 39 H CA -0.140 55.960 56.048 0.087 0.000 1.177 39 H CB 0.374 30.168 29.762 0.054 0.000 1.471 39 H HN 0.224 nan 8.280 nan 0.000 0.538 40 M N 1.587 120.921 119.600 -0.443 0.000 2.550 40 M HA 0.403 4.836 4.480 -0.079 0.000 0.292 40 M C -0.402 175.809 176.300 -0.148 0.000 1.221 40 M CA -0.802 54.297 55.300 -0.336 0.000 0.873 40 M CB 2.476 34.756 32.600 -0.534 0.000 1.727 40 M HN 0.283 nan 8.290 nan 0.000 0.459 41 C N 1.490 120.720 119.300 -0.117 0.000 2.633 41 C HA 0.361 4.773 4.460 -0.079 0.000 0.345 41 C C 1.259 176.194 174.990 -0.091 0.000 1.384 41 C CA -0.501 58.466 59.018 -0.084 0.000 2.418 41 C CB -0.065 27.619 27.740 -0.092 0.000 2.425 41 C HN 1.021 nan 8.230 nan 0.000 0.705 42 M N 1.466 121.037 119.600 -0.048 0.000 2.495 42 M HA 0.059 4.491 4.480 -0.079 0.000 0.237 42 M C 1.367 177.626 176.300 -0.068 0.000 1.131 42 M CA 0.603 55.907 55.300 0.006 0.000 1.032 42 M CB -0.761 31.866 32.600 0.046 0.000 1.513 42 M HN 0.934 nan 8.290 nan 0.000 0.488 43 N N -0.223 118.391 118.700 -0.142 0.000 2.279 43 N HA 0.084 4.776 4.740 -0.079 0.000 0.226 43 N C 0.875 176.275 175.510 -0.183 0.000 1.126 43 N CA -0.314 52.641 53.050 -0.159 0.000 0.846 43 N CB 0.324 38.708 38.487 -0.171 0.000 1.050 43 N HN -0.025 nan 8.380 nan 0.000 0.502 44 V N 1.340 121.087 119.914 -0.279 0.000 2.324 44 V HA -0.272 3.800 4.120 -0.079 0.000 0.250 44 V C 1.549 177.612 176.094 -0.052 0.000 1.060 44 V CA 1.906 64.052 62.300 -0.257 0.000 1.042 44 V CB -0.432 31.048 31.823 -0.573 0.000 0.650 44 V HN 0.418 nan 8.190 nan 0.000 0.450 45 D N -0.592 119.829 120.400 0.034 0.000 2.350 45 D HA -0.071 4.521 4.640 -0.079 0.000 0.216 45 D C 1.840 178.228 176.300 0.147 0.000 0.968 45 D CA 0.785 54.925 54.000 0.234 0.000 0.894 45 D CB 0.145 41.161 40.800 0.360 0.000 0.909 45 D HN 0.391 nan 8.370 nan 0.000 0.520 46 V N 0.110 120.039 119.914 0.025 0.000 2.581 46 V HA -0.025 4.047 4.120 -0.079 0.000 0.240 46 V C 2.525 178.603 176.094 -0.026 0.000 1.054 46 V CA 0.320 62.615 62.300 -0.008 0.000 1.076 46 V CB -0.140 31.637 31.823 -0.077 0.000 0.748 46 V HN 0.116 nan 8.190 nan 0.000 0.474 47 L N -0.184 120.991 121.223 -0.080 0.000 1.990 47 L HA -0.227 4.066 4.340 -0.079 0.000 0.213 47 L C 2.462 179.347 176.870 0.025 0.000 1.072 47 L CA 1.793 56.571 54.840 -0.105 0.000 0.755 47 L CB -0.628 41.266 42.059 -0.275 0.000 0.889 47 L HN 0.305 nan 8.230 nan 0.000 0.432 48 L N -0.247 120.991 121.223 0.025 0.000 1.976 48 L HA -0.133 4.159 4.340 -0.079 0.000 0.209 48 L C -0.053 176.658 176.870 -0.264 0.000 1.071 48 L CA 1.379 56.183 54.840 -0.061 0.000 0.746 48 L CB -2.168 39.892 42.059 0.002 0.000 0.890 48 L HN 0.248 nan 8.230 nan 0.000 0.432 49 P HA -0.122 nan 4.420 nan 0.000 0.220 49 P C 1.429 178.667 177.300 -0.104 0.000 1.148 49 P CA 1.444 64.387 63.100 -0.261 0.000 0.803 49 P CB -0.098 31.588 31.700 -0.022 0.000 0.782 50 T N 0.170 114.713 114.554 -0.019 0.000 2.812 50 T HA -0.012 4.290 4.350 -0.079 0.000 0.264 50 T C 2.110 176.862 174.700 0.086 0.000 1.042 50 T CA 1.534 63.674 62.100 0.066 0.000 1.140 50 T CB -0.720 68.205 68.868 0.095 0.000 0.870 50 T HN 0.078 nan 8.240 nan 0.000 0.445 51 A N 1.034 123.893 122.820 0.065 0.000 1.933 51 A HA -0.037 4.236 4.320 -0.079 0.000 0.218 51 A C 2.553 180.127 177.584 -0.017 0.000 1.175 51 A CA 1.259 53.340 52.037 0.073 0.000 0.628 51 A CB -0.950 18.102 19.000 0.086 0.000 0.814 51 A HN 0.356 nan 8.150 nan 0.000 0.444 52 V N -1.066 118.790 119.914 -0.098 0.000 2.358 52 V HA -0.291 3.781 4.120 -0.079 0.000 0.246 52 V C 2.635 178.668 176.094 -0.101 0.000 1.047 52 V CA 1.913 64.137 62.300 -0.128 0.000 1.035 52 V CB -1.110 30.578 31.823 -0.224 0.000 0.658 52 V HN 0.704 nan 8.190 nan 0.000 0.452 53 C N -0.232 119.016 119.300 -0.087 0.000 2.413 53 C HA -0.185 4.227 4.460 -0.079 0.000 0.276 53 C C 2.837 177.751 174.990 -0.126 0.000 1.236 53 C CA 1.605 60.570 59.018 -0.089 0.000 1.735 53 C CB -0.870 26.837 27.740 -0.055 0.000 2.031 53 C HN 0.604 nan 8.230 nan 0.000 0.474 54 K N 0.511 120.846 120.400 -0.109 0.000 2.032 54 K HA -0.193 4.080 4.320 -0.079 0.000 0.209 54 K C 2.250 178.776 176.600 -0.124 0.000 1.048 54 K CA 1.609 57.792 56.287 -0.174 0.000 0.927 54 K CB -0.198 32.313 32.500 0.018 0.000 0.712 54 K HN 0.461 nan 8.250 nan 0.000 0.441 55 R N -0.024 120.432 120.500 -0.073 0.000 2.092 55 R HA -0.063 4.230 4.340 -0.079 0.000 0.231 55 R C 2.304 178.560 176.300 -0.073 0.000 1.119 55 R CA 1.168 57.231 56.100 -0.062 0.000 0.970 55 R CB -0.176 30.094 30.300 -0.050 0.000 0.864 55 R HN 0.063 nan 8.270 nan 0.000 0.440 56 V N 0.952 120.814 119.914 -0.086 0.000 2.358 56 V HA -0.203 3.870 4.120 -0.079 0.000 0.246 56 V C 2.406 178.449 176.094 -0.084 0.000 1.047 56 V CA 1.919 64.168 62.300 -0.085 0.000 1.035 56 V CB -0.604 31.159 31.823 -0.100 0.000 0.658 56 V HN 0.393 nan 8.190 nan 0.000 0.452 57 A N -0.210 122.543 122.820 -0.112 0.000 1.933 57 A HA -0.249 4.023 4.320 -0.079 0.000 0.218 57 A C 2.147 179.667 177.584 -0.106 0.000 1.175 57 A CA 1.907 53.870 52.037 -0.124 0.000 0.628 57 A CB -0.454 18.428 19.000 -0.196 0.000 0.814 57 A HN 0.643 nan 8.150 nan 0.000 0.444 58 E N -0.540 119.599 120.200 -0.102 0.000 2.110 58 E HA -0.176 4.127 4.350 -0.079 0.000 0.193 58 E C 2.301 178.869 176.600 -0.054 0.000 0.988 58 E CA 1.066 57.422 56.400 -0.074 0.000 0.804 58 E CB -0.169 29.495 29.700 -0.060 0.000 0.745 58 E HN 0.548 nan 8.360 nan 0.000 0.458 59 R N 0.546 121.016 120.500 -0.050 0.000 2.093 59 R HA -0.004 4.289 4.340 -0.079 0.000 0.224 59 R C 2.492 178.772 176.300 -0.033 0.000 1.101 59 R CA 1.168 57.246 56.100 -0.037 0.000 0.979 59 R CB -0.173 30.107 30.300 -0.033 0.000 0.877 59 R HN 0.324 nan 8.270 nan 0.000 0.441 60 I N -3.652 116.896 120.570 -0.038 0.000 3.968 60 I HA 0.384 4.507 4.170 -0.079 0.000 0.328 60 I C 0.562 176.658 176.117 -0.036 0.000 1.290 60 I CA 0.342 61.625 61.300 -0.028 0.000 1.163 60 I CB 0.669 38.658 38.000 -0.018 0.000 1.024 60 I HN 0.141 nan 8.210 nan 0.000 0.413 61 G N 2.063 110.833 108.800 -0.049 0.000 2.291 61 G HA2 -0.059 3.853 3.960 -0.079 0.000 0.271 61 G HA3 -0.059 3.853 3.960 -0.079 0.000 0.271 61 G C 0.061 174.920 174.900 -0.068 0.000 1.099 61 G CA 0.105 45.172 45.100 -0.056 0.000 0.919 61 G HN 0.929 nan 8.290 nan 0.000 0.496 62 A N -0.741 122.032 122.820 -0.079 0.000 2.284 62 A HA 0.979 5.252 4.320 -0.079 0.000 0.317 62 A C 0.100 177.624 177.584 -0.100 0.000 1.120 62 A CA -0.777 51.207 52.037 -0.089 0.000 0.900 62 A CB 1.208 20.159 19.000 -0.083 0.000 1.319 62 A HN 0.878 nan 8.150 nan 0.000 0.494 63 L N 0.033 121.207 121.223 -0.083 0.000 2.342 63 L HA 0.592 4.885 4.340 -0.079 0.000 0.271 63 L C -1.099 175.732 176.870 -0.066 0.000 1.008 63 L CA -0.977 53.825 54.840 -0.063 0.000 0.818 63 L CB 2.087 44.162 42.059 0.026 0.000 1.296 63 L HN 0.401 nan 8.230 nan 0.000 0.427 64 V N 3.037 122.882 119.914 -0.116 0.000 2.384 64 V HA 0.409 4.481 4.120 -0.079 0.000 0.287 64 V C 0.319 176.471 176.094 0.097 0.000 1.020 64 V CA -0.622 61.633 62.300 -0.074 0.000 0.850 64 V CB 1.595 33.241 31.823 -0.295 0.000 0.987 64 V HN 0.633 nan 8.190 nan 0.000 0.436 65 M N 4.966 124.634 119.600 0.114 0.000 2.247 65 M HA 0.405 4.837 4.480 -0.079 0.000 0.326 65 M C -2.365 174.024 176.300 0.150 0.000 1.134 65 M CA -2.252 53.126 55.300 0.131 0.000 1.136 65 M CB 0.279 32.944 32.600 0.109 0.000 1.454 65 M HN 0.275 nan 8.290 nan 0.000 0.467 66 P HA 0.087 nan 4.420 nan 0.000 0.265 66 P C 0.010 177.358 177.300 0.080 0.000 1.193 66 P CA 0.135 63.289 63.100 0.089 0.000 0.765 66 P CB 0.296 32.027 31.700 0.052 0.000 0.823 67 G N 3.047 111.889 108.800 0.069 0.000 2.539 67 G HA2 0.343 4.255 3.960 -0.079 0.000 0.258 67 G HA3 0.343 4.255 3.960 -0.079 0.000 0.258 67 G C -0.513 174.415 174.900 0.047 0.000 1.202 67 G CA -0.689 44.448 45.100 0.060 0.000 0.851 67 G HN 0.425 nan 8.290 nan 0.000 0.556 68 L N 1.857 123.116 121.223 0.059 0.000 2.315 68 L HA 0.123 4.415 4.340 -0.079 0.000 0.283 68 L C 1.296 178.182 176.870 0.027 0.000 1.089 68 L CA -0.573 54.308 54.840 0.069 0.000 0.833 68 L CB 1.352 43.467 42.059 0.094 0.000 1.170 68 L HN 0.559 nan 8.230 nan 0.000 0.442 69 Q N 2.599 122.394 119.800 -0.009 0.000 2.269 69 Q HA 0.021 4.313 4.340 -0.079 0.000 0.201 69 Q C -0.508 175.243 176.000 -0.415 0.000 0.946 69 Q CA 1.087 56.754 55.803 -0.225 0.000 0.877 69 Q CB 0.078 28.617 28.738 -0.330 0.000 0.963 69 Q HN 0.507 nan 8.270 nan 0.000 0.472 70 Y N -0.539 119.758 120.300 -0.005 0.000 2.376 70 Y HA 0.626 5.128 4.550 -0.080 0.000 0.340 70 Y C 0.753 176.650 175.900 -0.006 0.000 0.965 70 Y CA -0.788 57.298 58.100 -0.023 0.000 1.078 70 Y CB 1.894 40.343 38.460 -0.018 0.000 1.193 70 Y HN -0.101 nan 8.280 nan 0.000 0.452 71 G N 0.579 109.429 108.800 0.082 0.000 3.075 71 G HA2 0.299 4.211 3.960 -0.079 0.000 0.253 71 G HA3 0.299 4.211 3.960 -0.079 0.000 0.253 71 G C -1.819 173.181 174.900 0.168 0.000 1.353 71 G CA -0.718 44.459 45.100 0.130 0.000 1.051 71 G HN 0.494 nan 8.290 nan 0.000 0.553 72 Y N 0.754 121.153 120.300 0.165 0.000 2.357 72 Y HA 0.334 4.837 4.550 -0.080 0.000 0.340 72 Y C 1.154 177.164 175.900 0.183 0.000 1.260 72 Y CA -0.115 58.017 58.100 0.052 0.000 1.425 72 Y CB 0.540 38.969 38.460 -0.052 0.000 1.326 72 Y HN 0.366 nan 8.280 nan 0.000 0.580 73 K N 2.435 122.228 120.400 -1.011 0.000 2.530 73 K HA -0.016 4.256 4.320 -0.079 0.000 0.280 73 K C 0.157 176.665 176.600 -0.154 0.000 1.004 73 K CA 0.392 56.328 56.287 -0.584 0.000 1.071 73 K CB 0.171 32.209 32.500 -0.769 0.000 0.876 73 K HN 0.590 nan 8.250 nan 0.000 0.487 74 S N 3.018 118.734 115.700 0.027 0.000 2.533 74 S HA -0.015 4.407 4.470 -0.079 0.000 0.282 74 S C -0.380 174.262 174.600 0.071 0.000 1.304 74 S CA -0.574 57.679 58.200 0.088 0.000 1.063 74 S CB 0.385 63.614 63.200 0.049 0.000 0.881 74 S HN 0.297 nan 8.310 nan 0.000 0.493 75 Q N 3.197 123.034 119.800 0.061 0.000 2.282 75 Q HA 0.216 4.509 4.340 -0.079 0.000 0.260 75 Q C 0.927 176.894 176.000 -0.055 0.000 0.964 75 Q CA -0.425 55.423 55.803 0.075 0.000 0.880 75 Q CB 1.485 30.307 28.738 0.139 0.000 1.286 75 Q HN 0.933 nan 8.270 nan 0.000 0.445 76 Q N 2.873 122.628 119.800 -0.076 0.000 2.029 76 Q HA -0.221 4.072 4.340 -0.079 0.000 0.209 76 Q C 0.783 176.540 176.000 -0.405 0.000 0.999 76 Q CA 2.016 57.725 55.803 -0.158 0.000 0.857 76 Q CB 0.203 28.830 28.738 -0.184 0.000 0.926 76 Q HN 0.471 nan 8.270 nan 0.000 0.415 77 K N -0.387 119.618 120.400 -0.659 0.000 2.442 77 K HA -0.083 4.190 4.320 -0.079 0.000 0.198 77 K C 1.296 177.613 176.600 -0.471 0.000 1.044 77 K CA 1.178 56.897 56.287 -0.947 0.000 0.948 77 K CB 0.142 32.200 32.500 -0.738 0.000 0.762 77 K HN 0.314 nan 8.250 nan 0.000 0.472 78 S N -2.837 112.646 115.700 -0.361 0.000 2.820 78 S HA 0.195 4.618 4.470 -0.079 0.000 0.265 78 S C 0.863 175.205 174.600 -0.429 0.000 1.043 78 S CA -0.192 57.745 58.200 -0.438 0.000 1.245 78 S CB 1.358 64.155 63.200 -0.671 0.000 1.187 78 S HN 0.205 nan 8.310 nan 0.000 0.673 79 G N -0.282 108.270 108.800 -0.412 0.000 4.247 79 G HA2 0.506 4.418 3.960 -0.079 0.000 0.231 79 G HA3 0.506 4.418 3.960 -0.079 0.000 0.231 79 G C 0.903 175.496 174.900 -0.512 0.000 1.079 79 G CA 0.091 44.736 45.100 -0.757 0.000 0.850 79 G HN 1.353 nan 8.290 nan 0.000 0.435 80 G N -0.440 108.242 108.800 -0.196 0.000 2.454 80 G HA2 0.351 4.264 3.960 -0.079 0.000 0.225 80 G HA3 0.351 4.264 3.960 -0.079 0.000 0.225 80 G C 1.079 176.121 174.900 0.236 0.000 1.138 80 G CA 1.041 46.141 45.100 0.001 0.000 0.667 80 G HN 2.401 nan 8.290 nan 0.000 0.512 81 G N -0.916 107.967 108.800 0.139 0.000 2.379 81 G HA2 0.351 4.263 3.960 -0.079 0.000 0.609 81 G HA3 0.351 4.263 3.960 -0.079 0.000 0.609 81 G C -0.325 174.726 174.900 0.253 0.000 1.484 81 G CA 0.363 45.650 45.100 0.312 0.000 0.921 81 G HN 1.074 nan 8.290 nan 0.000 0.658 82 N N -0.066 118.776 118.700 0.237 0.000 2.515 82 N HA -0.007 4.686 4.740 -0.079 0.000 0.191 82 N C 1.831 177.441 175.510 0.167 0.000 1.182 82 N CA 1.085 54.224 53.050 0.149 0.000 0.879 82 N CB -0.038 38.502 38.487 0.087 0.000 0.984 82 N HN 0.694 nan 8.380 nan 0.000 0.453 83 H N -2.050 117.109 119.070 0.148 0.000 2.551 83 H HA 0.054 4.562 4.556 -0.079 0.000 0.266 83 H C -0.119 175.231 175.328 0.036 0.000 0.964 83 H CA -0.173 55.909 56.048 0.056 0.000 1.180 83 H CB -0.540 29.210 29.762 -0.021 0.000 1.408 83 H HN 0.040 nan 8.280 nan 0.000 0.563 84 F N 2.893 122.582 119.950 -0.434 0.000 2.450 84 F HA 0.275 4.755 4.527 -0.079 0.000 0.339 84 F C -1.538 174.214 175.800 -0.079 0.000 1.146 84 F CA -1.853 55.992 58.000 -0.259 0.000 1.267 84 F CB 0.293 39.154 39.000 -0.232 0.000 1.178 84 F HN 0.050 nan 8.300 nan 0.000 0.585 85 P HA 0.282 nan 4.420 nan 0.000 0.274 85 P C 0.601 177.976 177.300 0.125 0.000 1.246 85 P CA 0.626 63.791 63.100 0.108 0.000 0.795 85 P CB 0.850 32.602 31.700 0.087 0.000 1.006 86 G N 0.099 108.953 108.800 0.090 0.000 2.990 86 G HA2 -0.273 3.639 3.960 -0.079 0.000 0.225 86 G HA3 -0.273 3.639 3.960 -0.079 0.000 0.225 86 G C 0.369 175.321 174.900 0.086 0.000 1.304 86 G CA 0.515 45.665 45.100 0.084 0.000 0.816 86 G HN 0.669 nan 8.290 nan 0.000 0.528 87 T N 2.758 117.368 114.554 0.093 0.000 2.822 87 T HA 0.436 4.739 4.350 -0.079 0.000 0.288 87 T C 0.162 174.910 174.700 0.081 0.000 0.991 87 T CA 1.370 63.517 62.100 0.079 0.000 1.176 87 T CB 0.611 69.522 68.868 0.073 0.000 0.951 87 T HN 0.481 nan 8.240 nan 0.000 0.526 88 T N 4.244 118.860 114.554 0.104 0.000 2.912 88 T HA 0.417 4.719 4.350 -0.079 0.000 0.326 88 T C -0.127 174.663 174.700 0.150 0.000 1.080 88 T CA -0.697 61.486 62.100 0.139 0.000 1.000 88 T CB 0.793 69.814 68.868 0.254 0.000 1.008 88 T HN 0.469 nan 8.240 nan 0.000 0.473 89 S N 3.031 118.758 115.700 0.046 0.000 2.593 89 S HA 0.681 5.104 4.470 -0.079 0.000 0.297 89 S C -0.011 174.564 174.600 -0.042 0.000 1.112 89 S CA -0.935 57.264 58.200 -0.001 0.000 1.043 89 S CB 1.084 64.232 63.200 -0.087 0.000 1.054 89 S HN 0.482 nan 8.310 nan 0.000 0.516 90 L N 1.418 122.623 121.223 -0.030 0.000 2.375 90 L HA 0.491 4.783 4.340 -0.079 0.000 0.268 90 L C -0.096 176.741 176.870 -0.055 0.000 1.058 90 L CA -1.054 53.763 54.840 -0.038 0.000 0.803 90 L CB 0.612 42.676 42.059 0.010 0.000 1.212 90 L HN 0.477 nan 8.230 nan 0.000 0.451 91 D N 0.606 120.985 120.400 -0.035 0.000 2.344 91 D HA 0.124 4.716 4.640 -0.079 0.000 0.244 91 D C 0.983 177.272 176.300 -0.019 0.000 1.134 91 D CA 0.260 54.258 54.000 -0.003 0.000 0.930 91 D CB 1.644 42.442 40.800 -0.003 0.000 1.175 91 D HN 0.682 nan 8.370 nan 0.000 0.437 92 G N 1.002 109.750 108.800 -0.086 0.000 2.476 92 G HA2 -0.274 3.638 3.960 -0.079 0.000 0.218 92 G HA3 -0.274 3.638 3.960 -0.079 0.000 0.218 92 G C 1.412 176.269 174.900 -0.072 0.000 1.164 92 G CA 1.255 46.047 45.100 -0.514 0.000 0.768 92 G HN 0.543 nan 8.290 nan 0.000 0.560 93 A N 0.174 123.008 122.820 0.023 0.000 1.940 93 A HA -0.027 4.246 4.320 -0.079 0.000 0.219 93 A C 2.545 180.150 177.584 0.035 0.000 1.176 93 A CA 2.495 54.564 52.037 0.052 0.000 0.631 93 A CB -0.888 18.137 19.000 0.041 0.000 0.814 93 A HN 0.330 nan 8.150 nan 0.000 0.446 94 T N 0.031 114.593 114.554 0.013 0.000 2.708 94 T HA -0.127 4.175 4.350 -0.079 0.000 0.266 94 T C 1.842 176.560 174.700 0.030 0.000 1.037 94 T CA 1.484 63.592 62.100 0.012 0.000 1.146 94 T CB -0.376 68.489 68.868 -0.005 0.000 0.865 94 T HN 0.322 nan 8.240 nan 0.000 0.435 95 L N 1.158 122.402 121.223 0.035 0.000 2.027 95 L HA -0.043 4.250 4.340 -0.079 0.000 0.206 95 L C 2.489 179.417 176.870 0.097 0.000 1.074 95 L CA 1.878 56.762 54.840 0.074 0.000 0.745 95 L CB -1.363 40.746 42.059 0.084 0.000 0.898 95 L HN 0.166 nan 8.230 nan 0.000 0.433 96 T N -0.402 114.221 114.554 0.116 0.000 2.684 96 T HA -0.137 4.166 4.350 -0.079 0.000 0.267 96 T C 1.665 176.402 174.700 0.063 0.000 1.036 96 T CA 1.425 63.595 62.100 0.116 0.000 1.148 96 T CB -0.915 68.037 68.868 0.141 0.000 0.863 96 T HN 0.604 nan 8.240 nan 0.000 0.436 97 G N 0.665 109.494 108.800 0.049 0.000 2.432 97 G HA2 -0.193 3.719 3.960 -0.079 0.000 0.219 97 G HA3 -0.193 3.719 3.960 -0.079 0.000 0.219 97 G C 1.691 176.605 174.900 0.023 0.000 1.135 97 G CA 1.391 46.507 45.100 0.028 0.000 0.767 97 G HN 0.451 nan 8.290 nan 0.000 0.550 98 T N 0.719 115.294 114.554 0.035 0.000 2.737 98 T HA -0.084 4.218 4.350 -0.079 0.000 0.265 98 T C 2.560 177.280 174.700 0.032 0.000 1.038 98 T CA 1.145 63.267 62.100 0.035 0.000 1.144 98 T CB -0.231 68.668 68.868 0.052 0.000 0.866 98 T HN 0.061 nan 8.240 nan 0.000 0.434 99 V N 1.600 121.540 119.914 0.043 0.000 2.343 99 V HA -0.215 3.857 4.120 -0.079 0.000 0.247 99 V C 2.662 178.755 176.094 -0.001 0.000 1.051 99 V CA 1.846 64.166 62.300 0.035 0.000 1.036 99 V CB -0.689 31.165 31.823 0.051 0.000 0.654 99 V HN 0.500 nan 8.190 nan 0.000 0.451 100 Q N -0.233 119.562 119.800 -0.007 0.000 2.061 100 Q HA -0.271 4.021 4.340 -0.079 0.000 0.204 100 Q C 1.950 177.919 176.000 -0.052 0.000 0.984 100 Q CA 2.214 57.994 55.803 -0.039 0.000 0.846 100 Q CB -0.133 28.590 28.738 -0.025 0.000 0.902 100 Q HN 0.628 nan 8.270 nan 0.000 0.421 101 D N 0.328 120.711 120.400 -0.028 0.000 2.117 101 D HA -0.132 4.461 4.640 -0.079 0.000 0.197 101 D C 1.919 178.193 176.300 -0.044 0.000 0.987 101 D CA 1.089 55.070 54.000 -0.032 0.000 0.829 101 D CB -0.190 40.603 40.800 -0.013 0.000 0.961 101 D HN 0.363 nan 8.370 nan 0.000 0.460 102 I N 0.635 121.189 120.570 -0.027 0.000 2.226 102 I HA -0.220 3.902 4.170 -0.079 0.000 0.245 102 I C 2.366 178.451 176.117 -0.053 0.000 1.100 102 I CA 0.745 62.033 61.300 -0.021 0.000 1.374 102 I CB -0.135 37.876 38.000 0.018 0.000 1.057 102 I HN -0.039 nan 8.210 nan 0.000 0.413 103 I N 0.371 120.890 120.570 -0.085 0.000 2.226 103 I HA -0.307 3.815 4.170 -0.079 0.000 0.245 103 I C 2.800 178.762 176.117 -0.257 0.000 1.100 103 I CA 1.210 62.395 61.300 -0.192 0.000 1.374 103 I CB -0.464 37.357 38.000 -0.298 0.000 1.057 103 I HN 0.229 nan 8.210 nan 0.000 0.413 104 R N 1.116 121.499 120.500 -0.194 0.000 2.096 104 R HA -0.215 4.078 4.340 -0.079 0.000 0.240 104 R C 2.148 178.357 176.300 -0.151 0.000 1.139 104 R CA 1.729 57.731 56.100 -0.164 0.000 0.952 104 R CB -0.125 30.112 30.300 -0.104 0.000 0.854 104 R HN 0.321 nan 8.270 nan 0.000 0.436 105 E N 0.692 120.794 120.200 -0.164 0.000 2.072 105 E HA -0.163 4.139 4.350 -0.079 0.000 0.191 105 E C 2.189 178.452 176.600 -0.561 0.000 0.985 105 E CA 1.026 57.261 56.400 -0.274 0.000 0.801 105 E CB -0.170 29.411 29.700 -0.198 0.000 0.750 105 E HN 0.438 nan 8.360 nan 0.000 0.452 106 L N 0.551 121.583 121.223 -0.318 0.000 2.083 106 L HA -0.168 4.125 4.340 -0.079 0.000 0.209 106 L C 2.569 179.470 176.870 0.052 0.000 1.083 106 L CA 1.128 55.887 54.840 -0.135 0.000 0.752 106 L CB -0.549 41.614 42.059 0.175 0.000 0.899 106 L HN 0.068 nan 8.230 nan 0.000 0.433 107 A N 0.090 122.965 122.820 0.092 0.000 1.930 107 A HA -0.236 4.036 4.320 -0.079 0.000 0.217 107 A C 2.432 180.072 177.584 0.093 0.000 1.175 107 A CA 1.629 53.781 52.037 0.192 0.000 0.627 107 A CB -0.564 18.456 19.000 0.033 0.000 0.815 107 A HN 0.360 nan 8.150 nan 0.000 0.443 108 R N -0.774 119.720 120.500 -0.010 0.000 2.096 108 R HA -0.183 4.110 4.340 -0.079 0.000 0.235 108 R C 1.813 178.210 176.300 0.161 0.000 1.127 108 R CA 1.844 57.967 56.100 0.039 0.000 0.968 108 R CB -0.488 29.813 30.300 0.001 0.000 0.861 108 R HN 0.799 nan 8.270 nan 0.000 0.440 109 H N -1.934 117.218 119.070 0.137 0.000 2.491 109 H HA 0.039 4.553 4.556 -0.070 0.000 0.290 109 H C 1.181 176.575 175.328 0.111 0.000 1.050 109 H CA 0.344 56.494 56.048 0.171 0.000 1.309 109 H CB 0.364 30.309 29.762 0.305 0.000 1.392 109 H HN 0.612 nan 8.280 nan 0.000 0.554 110 G N 0.025 108.950 108.800 0.209 0.000 2.184 110 G HA2 -0.221 3.692 3.960 -0.079 0.000 0.206 110 G HA3 -0.221 3.692 3.960 -0.079 0.000 0.206 110 G C 0.411 175.349 174.900 0.063 0.000 0.995 110 G CA -0.111 45.057 45.100 0.113 0.000 0.651 110 G HN 0.612 nan 8.290 nan 0.000 0.511 111 A N -0.005 122.875 122.820 0.100 0.000 2.445 111 A HA 0.710 4.982 4.320 -0.079 0.000 0.242 111 A C 1.246 178.728 177.584 -0.171 0.000 1.075 111 A CA 0.620 52.643 52.037 -0.023 0.000 0.777 111 A CB 0.302 19.345 19.000 0.071 0.000 1.013 111 A HN 0.331 nan 8.150 nan 0.000 0.493 112 R N 0.294 120.511 120.500 -0.472 0.000 2.519 112 R HA 0.148 4.441 4.340 -0.079 0.000 0.375 112 R C -0.591 175.100 176.300 -1.017 0.000 0.926 112 R CA 0.163 55.773 56.100 -0.815 0.000 1.166 112 R CB 0.494 30.595 30.300 -0.332 0.000 1.626 112 R HN 0.785 nan 8.270 nan 0.000 0.529 113 R N 0.809 120.769 120.500 -0.899 0.000 2.483 113 R HA 0.456 4.749 4.340 -0.079 0.000 0.303 113 R C -1.369 174.488 176.300 -0.737 0.000 0.987 113 R CA -0.719 54.771 56.100 -1.017 0.000 0.881 113 R CB 2.087 31.578 30.300 -1.350 0.000 1.177 113 R HN -0.159 nan 8.270 nan 0.000 0.451 114 L N 2.715 123.712 121.223 -0.375 0.000 2.408 114 L HA 0.576 4.869 4.340 -0.079 0.000 0.268 114 L C -1.478 175.494 176.870 0.170 0.000 0.986 114 L CA -0.740 54.083 54.840 -0.028 0.000 0.820 114 L CB 2.459 44.649 42.059 0.218 0.000 1.303 114 L HN 0.338 nan 8.230 nan 0.000 0.411 115 V N 6.084 126.079 119.914 0.136 0.000 2.378 115 V HA 0.445 4.518 4.120 -0.079 0.000 0.288 115 V C -0.257 175.901 176.094 0.106 0.000 1.016 115 V CA -0.448 61.953 62.300 0.167 0.000 0.840 115 V CB 1.523 33.433 31.823 0.144 0.000 0.994 115 V HN 0.606 nan 8.190 nan 0.000 0.431 116 L N 5.663 126.947 121.223 0.102 0.000 2.255 116 L HA 0.544 4.836 4.340 -0.079 0.000 0.289 116 L C -0.037 176.863 176.870 0.051 0.000 1.046 116 L CA 0.032 54.919 54.840 0.078 0.000 0.816 116 L CB 1.184 43.291 42.059 0.081 0.000 1.197 116 L HN 0.621 nan 8.230 nan 0.000 0.427 117 M N 5.433 125.058 119.600 0.043 0.000 2.055 117 M HA 0.238 4.671 4.480 -0.079 0.000 0.347 117 M C -0.349 175.979 176.300 0.046 0.000 1.123 117 M CA -0.172 55.144 55.300 0.025 0.000 1.035 117 M CB 0.562 33.168 32.600 0.009 0.000 1.484 117 M HN 0.563 nan 8.290 nan 0.000 0.428 118 N N 2.571 121.276 118.700 0.009 0.000 2.529 118 N HA 0.295 4.988 4.740 -0.079 0.000 0.278 118 N C 0.329 175.871 175.510 0.054 0.000 1.146 118 N CA 0.183 53.250 53.050 0.028 0.000 0.980 118 N CB 1.208 39.670 38.487 -0.042 0.000 1.124 118 N HN 0.912 nan 8.380 nan 0.000 0.458 119 G N 1.109 110.062 108.800 0.255 0.000 3.342 119 G HA2 -0.012 3.901 3.960 -0.079 0.000 0.252 119 G HA3 -0.012 3.901 3.960 -0.079 0.000 0.252 119 G C -0.497 174.845 174.900 0.736 0.000 1.011 119 G CA -0.038 45.382 45.100 0.534 0.000 0.869 119 G HN 0.731 nan 8.290 nan 0.000 0.514 120 H N -0.856 118.505 119.070 0.485 0.000 2.658 120 H HA 0.396 4.905 4.556 -0.079 0.000 0.337 120 H C 0.567 176.223 175.328 0.547 0.000 1.009 120 H CA -1.087 55.263 56.048 0.504 0.000 1.231 120 H CB 1.058 31.025 29.762 0.341 0.000 1.508 120 H HN -0.026 nan 8.280 nan 0.000 0.517 121 Y N 2.849 123.243 120.300 0.157 0.000 2.181 121 Y HA -0.290 4.213 4.550 -0.079 0.000 0.284 121 Y C 1.705 177.613 175.900 0.013 0.000 1.179 121 Y CA 2.124 60.303 58.100 0.130 0.000 1.179 121 Y CB 0.353 38.784 38.460 -0.049 0.000 0.973 121 Y HN 0.697 nan 8.280 nan 0.000 0.519 122 Q N -0.522 119.200 119.800 -0.131 0.000 2.435 122 Q HA -0.075 4.217 4.340 -0.079 0.000 0.207 122 Q C 1.402 177.608 176.000 0.342 0.000 0.956 122 Q CA 0.721 56.618 55.803 0.156 0.000 0.917 122 Q CB -0.394 28.510 28.738 0.276 0.000 0.997 122 Q HN 0.561 nan 8.270 nan 0.000 0.497 123 N N 0.927 119.816 118.700 0.315 0.000 2.270 123 N HA -0.050 4.643 4.740 -0.079 0.000 0.181 123 N C 1.607 177.255 175.510 0.231 0.000 1.016 123 N CA 0.768 54.039 53.050 0.369 0.000 0.870 123 N CB -0.100 38.589 38.487 0.337 0.000 0.979 123 N HN 0.078 nan 8.380 nan 0.000 0.431 124 S N 1.478 117.228 115.700 0.082 0.000 2.422 124 S HA -0.220 4.202 4.470 -0.079 0.000 0.248 124 S C 1.877 176.425 174.600 -0.085 0.000 1.069 124 S CA 1.490 59.675 58.200 -0.024 0.000 1.214 124 S CB -0.283 62.857 63.200 -0.099 0.000 1.122 124 S HN 0.287 nan 8.310 nan 0.000 0.432 125 M N -0.001 119.468 119.600 -0.218 0.000 2.213 125 M HA 0.030 4.463 4.480 -0.079 0.000 0.263 125 M C 1.853 177.855 176.300 -0.497 0.000 1.062 125 M CA 1.273 56.330 55.300 -0.406 0.000 1.105 125 M CB -1.548 30.696 32.600 -0.593 0.000 1.385 125 M HN 0.297 nan 8.290 nan 0.000 0.417 126 F N -0.209 119.681 119.950 -0.099 0.000 2.367 126 F HA -0.004 4.475 4.527 -0.080 0.000 0.298 126 F C 2.269 178.052 175.800 -0.029 0.000 1.094 126 F CA 0.547 58.499 58.000 -0.080 0.000 1.409 126 F CB -0.678 38.264 39.000 -0.096 0.000 1.064 126 F HN 0.026 nan 8.300 nan 0.000 0.528 127 I N -0.764 119.873 120.570 0.112 0.000 2.202 127 I HA -0.225 3.898 4.170 -0.079 0.000 0.242 127 I C 2.307 178.437 176.117 0.020 0.000 1.091 127 I CA 0.767 62.114 61.300 0.078 0.000 1.368 127 I CB -0.522 37.521 38.000 0.070 0.000 1.058 127 I HN -0.096 nan 8.210 nan 0.000 0.410 128 V N 0.948 120.846 119.914 -0.027 0.000 2.332 128 V HA -0.313 3.760 4.120 -0.079 0.000 0.248 128 V C 2.542 178.606 176.094 -0.050 0.000 1.055 128 V CA 2.302 64.573 62.300 -0.048 0.000 1.038 128 V CB -0.587 31.185 31.823 -0.085 0.000 0.651 128 V HN 0.446 nan 8.190 nan 0.000 0.450 129 E N 0.682 120.843 120.200 -0.065 0.000 2.106 129 E HA -0.101 4.202 4.350 -0.079 0.000 0.192 129 E C 2.193 178.782 176.600 -0.018 0.000 0.984 129 E CA 1.500 57.870 56.400 -0.049 0.000 0.806 129 E CB -0.757 28.910 29.700 -0.054 0.000 0.750 129 E HN 0.475 nan 8.360 nan 0.000 0.458 130 G N 0.644 109.449 108.800 0.008 0.000 2.422 130 G HA2 -0.227 3.685 3.960 -0.079 0.000 0.218 130 G HA3 -0.227 3.685 3.960 -0.079 0.000 0.218 130 G C 1.677 176.561 174.900 -0.026 0.000 1.146 130 G CA 1.001 46.105 45.100 0.006 0.000 0.769 130 G HN 0.327 nan 8.290 nan 0.000 0.547 131 I N 0.616 121.172 120.570 -0.022 0.000 2.202 131 I HA -0.126 3.997 4.170 -0.079 0.000 0.242 131 I C 2.424 178.505 176.117 -0.059 0.000 1.091 131 I CA 1.540 62.819 61.300 -0.036 0.000 1.368 131 I CB -0.217 37.782 38.000 -0.003 0.000 1.058 131 I HN 0.132 nan 8.210 nan 0.000 0.410 132 D N 0.927 121.296 120.400 -0.051 0.000 2.117 132 D HA -0.166 4.426 4.640 -0.079 0.000 0.197 132 D C 2.254 178.502 176.300 -0.087 0.000 0.987 132 D CA 1.308 55.270 54.000 -0.063 0.000 0.829 132 D CB -0.010 40.758 40.800 -0.054 0.000 0.961 132 D HN 0.211 nan 8.370 nan 0.000 0.460 133 L N -0.114 121.064 121.223 -0.075 0.000 2.093 133 L HA -0.075 4.218 4.340 -0.079 0.000 0.208 133 L C 2.563 179.358 176.870 -0.125 0.000 1.085 133 L CA 1.032 55.822 54.840 -0.085 0.000 0.755 133 L CB -0.528 41.504 42.059 -0.045 0.000 0.904 133 L HN 0.084 nan 8.230 nan 0.000 0.435 134 A N 0.233 122.976 122.820 -0.128 0.000 1.898 134 A HA -0.119 4.153 4.320 -0.079 0.000 0.216 134 A C 2.232 179.682 177.584 -0.223 0.000 1.181 134 A CA 1.199 53.130 52.037 -0.177 0.000 0.620 134 A CB -0.608 18.269 19.000 -0.205 0.000 0.819 134 A HN 0.342 nan 8.150 nan 0.000 0.442 135 L N -0.939 120.166 121.223 -0.197 0.000 2.141 135 L HA -0.142 4.150 4.340 -0.079 0.000 0.209 135 L C 2.755 179.499 176.870 -0.211 0.000 1.094 135 L CA 1.484 56.219 54.840 -0.176 0.000 0.763 135 L CB -0.486 41.514 42.059 -0.099 0.000 0.908 135 L HN 0.499 nan 8.230 nan 0.000 0.437 136 R N 0.803 121.151 120.500 -0.254 0.000 2.081 136 R HA -0.186 4.106 4.340 -0.079 0.000 0.235 136 R C 1.997 177.845 176.300 -0.753 0.000 1.131 136 R CA 1.685 57.537 56.100 -0.414 0.000 0.960 136 R CB -0.066 30.027 30.300 -0.344 0.000 0.856 136 R HN 0.429 nan 8.270 nan 0.000 0.436 137 E N 0.452 120.332 120.200 -0.535 0.000 2.107 137 E HA -0.155 4.148 4.350 -0.079 0.000 0.191 137 E C 2.147 178.620 176.600 -0.211 0.000 0.982 137 E CA 1.055 57.208 56.400 -0.411 0.000 0.809 137 E CB -0.048 29.577 29.700 -0.125 0.000 0.756 137 E HN 0.372 nan 8.360 nan 0.000 0.459 138 L N 0.556 121.665 121.223 -0.191 0.000 2.083 138 L HA -0.164 4.129 4.340 -0.079 0.000 0.209 138 L C 2.715 179.550 176.870 -0.060 0.000 1.083 138 L CA 1.039 55.820 54.840 -0.098 0.000 0.752 138 L CB -0.275 41.718 42.059 -0.110 0.000 0.899 138 L HN 0.041 nan 8.230 nan 0.000 0.433 139 R N -0.920 119.505 120.500 -0.125 0.000 2.120 139 R HA -0.200 4.092 4.340 -0.079 0.000 0.234 139 R C 2.279 178.605 176.300 0.043 0.000 1.123 139 R CA 1.316 57.380 56.100 -0.061 0.000 0.975 139 R CB -0.180 30.058 30.300 -0.103 0.000 0.866 139 R HN 0.200 nan 8.270 nan 0.000 0.446 140 Y N -0.363 119.934 120.300 -0.005 0.000 2.256 140 Y HA -0.049 4.454 4.550 -0.079 0.000 0.288 140 Y C 1.994 177.894 175.900 -0.001 0.000 1.155 140 Y CA 0.800 58.898 58.100 -0.005 0.000 1.203 140 Y CB -0.474 37.981 38.460 -0.009 0.000 0.980 140 Y HN 0.187 nan 8.280 nan 0.000 0.530 141 A N -1.008 121.904 122.820 0.154 0.000 2.379 141 A HA 0.489 4.762 4.320 -0.079 0.000 0.236 141 A C 1.956 179.579 177.584 0.066 0.000 1.272 141 A CA 0.597 52.689 52.037 0.092 0.000 0.886 141 A CB -0.928 18.114 19.000 0.070 0.000 0.962 141 A HN 0.538 nan 8.150 nan 0.000 0.504 142 G N -0.501 108.339 108.800 0.067 0.000 2.162 142 G HA2 -0.237 3.676 3.960 -0.079 0.000 0.260 142 G HA3 -0.237 3.676 3.960 -0.079 0.000 0.260 142 G C 0.093 175.020 174.900 0.045 0.000 0.976 142 G CA 0.387 45.517 45.100 0.051 0.000 0.655 142 G HN 0.514 nan 8.290 nan 0.000 0.533 143 I N 0.677 121.273 120.570 0.044 0.000 2.312 143 I HA 0.297 4.419 4.170 -0.079 0.000 0.291 143 I C 1.035 177.184 176.117 0.053 0.000 1.031 143 I CA -0.023 61.309 61.300 0.053 0.000 1.293 143 I CB 1.241 39.278 38.000 0.062 0.000 1.403 143 I HN 0.165 nan 8.210 nan 0.000 0.484 144 Q N 4.110 123.947 119.800 0.062 0.000 2.086 144 Q HA 0.048 4.341 4.340 -0.079 0.000 0.220 144 Q C -0.108 175.941 176.000 0.082 0.000 0.792 144 Q CA -0.081 55.760 55.803 0.063 0.000 1.062 144 Q CB 0.754 29.517 28.738 0.041 0.000 1.198 144 Q HN 0.729 nan 8.270 nan 0.000 0.466 145 D N -0.362 120.096 120.400 0.098 0.000 2.402 145 D HA 0.003 4.596 4.640 -0.079 0.000 0.216 145 D C -0.210 176.150 176.300 0.101 0.000 1.128 145 D CA -0.412 53.638 54.000 0.082 0.000 0.833 145 D CB -0.132 40.697 40.800 0.049 0.000 0.971 145 D HN -0.007 nan 8.370 nan 0.000 0.503 146 F N 2.114 122.079 119.950 0.025 0.000 2.424 146 F HA 0.354 4.834 4.527 -0.078 0.000 0.356 146 F C 0.176 176.013 175.800 0.062 0.000 1.110 146 F CA -0.764 57.254 58.000 0.029 0.000 1.161 146 F CB 0.986 39.991 39.000 0.009 0.000 1.115 146 F HN -0.280 nan 8.300 nan 0.000 0.507 147 K N 5.473 125.923 120.400 0.084 0.000 2.270 147 K HA 0.724 4.997 4.320 -0.079 0.000 0.255 147 K C -1.956 174.851 176.600 0.346 0.000 0.936 147 K CA -0.693 55.743 56.287 0.249 0.000 0.809 147 K CB 1.698 34.365 32.500 0.279 0.000 1.131 147 K HN 0.502 nan 8.250 nan 0.000 0.427 148 V N 3.650 123.764 119.914 0.333 0.000 2.680 148 V HA 0.448 4.521 4.120 -0.079 0.000 0.309 148 V C -0.876 175.342 176.094 0.207 0.000 1.052 148 V CA -0.936 61.560 62.300 0.328 0.000 0.908 148 V CB 1.954 33.943 31.823 0.276 0.000 1.001 148 V HN 0.549 nan 8.190 nan 0.000 0.431 149 V N 4.567 124.612 119.914 0.218 0.000 2.444 149 V HA 0.574 4.647 4.120 -0.079 0.000 0.294 149 V C -0.452 175.704 176.094 0.103 0.000 1.022 149 V CA -0.590 61.768 62.300 0.095 0.000 0.850 149 V CB 1.925 33.774 31.823 0.043 0.000 0.992 149 V HN 0.640 nan 8.190 nan 0.000 0.426 150 V N 7.922 127.873 119.914 0.061 0.000 2.604 150 V HA 0.908 4.981 4.120 -0.079 0.000 0.305 150 V C -1.125 174.984 176.094 0.025 0.000 1.043 150 V CA -0.388 61.939 62.300 0.045 0.000 0.888 150 V CB 1.730 33.572 31.823 0.030 0.000 0.995 150 V HN 0.885 nan 8.190 nan 0.000 0.429 151 L N 3.483 124.711 121.223 0.008 0.000 2.710 151 L HA 0.775 5.067 4.340 -0.079 0.000 0.260 151 L C -0.757 176.030 176.870 -0.137 0.000 0.993 151 L CA -0.461 54.372 54.840 -0.012 0.000 0.877 151 L CB 1.804 43.956 42.059 0.155 0.000 1.461 151 L HN 0.386 nan 8.230 nan 0.000 0.413 152 S N 0.406 115.907 115.700 -0.332 0.000 2.438 152 S HA 0.327 4.750 4.470 -0.079 0.000 0.316 152 S C 0.465 174.580 174.600 -0.809 0.000 1.084 152 S CA -0.323 57.381 58.200 -0.826 0.000 1.107 152 S CB 0.502 62.891 63.200 -1.351 0.000 0.981 152 S HN 0.834 nan 8.310 nan 0.000 0.466 153 Y N 2.177 122.145 120.300 -0.553 0.000 2.228 153 Y HA -0.274 4.229 4.550 -0.078 0.000 0.285 153 Y C 1.657 177.485 175.900 -0.119 0.000 1.178 153 Y CA 1.741 59.699 58.100 -0.237 0.000 1.202 153 Y CB -0.879 37.516 38.460 -0.108 0.000 0.974 153 Y HN 0.828 nan 8.280 nan 0.000 0.527 154 W N 1.133 121.930 121.300 -0.838 0.000 2.465 154 W HA 0.018 4.632 4.660 -0.077 0.000 0.268 154 W C 1.053 177.051 176.519 -0.868 0.000 1.242 154 W CA 0.618 57.317 57.345 -1.076 0.000 1.248 154 W CB -0.948 27.241 29.460 -2.118 0.000 1.118 154 W HN -0.019 nan 8.180 nan 0.000 0.587 155 D N 0.587 120.707 120.400 -0.467 0.000 2.310 155 D HA -0.134 4.458 4.640 -0.079 0.000 0.212 155 D C 1.326 177.589 176.300 -0.060 0.000 0.965 155 D CA 1.002 54.912 54.000 -0.151 0.000 0.879 155 D CB -0.560 40.129 40.800 -0.186 0.000 0.921 155 D HN 0.230 nan 8.370 nan 0.000 0.510 156 F N 0.317 120.237 119.950 -0.049 0.000 2.710 156 F HA 0.006 4.486 4.527 -0.077 0.000 0.298 156 F C 1.125 176.994 175.800 0.115 0.000 1.137 156 F CA 0.155 58.178 58.000 0.039 0.000 1.444 156 F CB 0.234 39.260 39.000 0.044 0.000 1.111 156 F HN -0.291 nan 8.300 nan 0.000 0.580 157 V N 1.564 121.669 119.914 0.319 0.000 2.299 157 V HA 0.085 4.158 4.120 -0.079 0.000 0.255 157 V C 0.550 176.818 176.094 0.289 0.000 1.100 157 V CA 0.099 62.620 62.300 0.369 0.000 0.938 157 V CB 0.139 32.310 31.823 0.580 0.000 1.139 157 V HN 0.267 nan 8.190 nan 0.000 0.490 158 K N 1.288 121.780 120.400 0.154 0.000 2.450 158 K HA 0.154 4.427 4.320 -0.079 0.000 0.206 158 K C 0.387 177.003 176.600 0.026 0.000 1.148 158 K CA -0.366 55.948 56.287 0.045 0.000 1.014 158 K CB 0.614 33.118 32.500 0.007 0.000 0.966 158 K HN 0.602 nan 8.250 nan 0.000 0.566 159 D N 2.662 123.105 120.400 0.073 0.000 2.451 159 D HA -0.018 4.575 4.640 -0.079 0.000 0.254 159 D C -1.766 174.564 176.300 0.049 0.000 1.204 159 D CA -1.295 52.742 54.000 0.061 0.000 0.896 159 D CB 1.118 41.969 40.800 0.084 0.000 1.136 159 D HN -0.140 nan 8.370 nan 0.000 0.499 160 P HA -0.219 nan 4.420 nan 0.000 0.216 160 P C 0.938 178.266 177.300 0.046 0.000 1.153 160 P CA 1.855 64.968 63.100 0.022 0.000 0.858 160 P CB 0.086 31.794 31.700 0.014 0.000 0.789 161 A N -0.801 122.049 122.820 0.049 0.000 1.883 161 A HA -0.182 4.091 4.320 -0.079 0.000 0.217 161 A C 2.360 179.989 177.584 0.075 0.000 1.186 161 A CA 2.025 54.094 52.037 0.055 0.000 0.624 161 A CB -1.702 17.326 19.000 0.047 0.000 0.822 161 A HN 0.032 nan 8.150 nan 0.000 0.444 162 V N 0.542 120.512 119.914 0.093 0.000 2.295 162 V HA -0.234 3.838 4.120 -0.079 0.000 0.246 162 V C 2.455 178.648 176.094 0.165 0.000 1.049 162 V CA 1.721 64.097 62.300 0.127 0.000 1.024 162 V CB -0.645 31.273 31.823 0.159 0.000 0.648 162 V HN 0.512 nan 8.190 nan 0.000 0.447 163 I N 0.109 120.779 120.570 0.166 0.000 2.208 163 I HA -0.269 3.854 4.170 -0.079 0.000 0.245 163 I C 2.569 178.828 176.117 0.237 0.000 1.097 163 I CA 1.811 63.244 61.300 0.222 0.000 1.363 163 I CB -1.153 36.881 38.000 0.057 0.000 1.051 163 I HN 0.407 nan 8.210 nan 0.000 0.413 164 Q N 1.192 121.076 119.800 0.140 0.000 2.124 164 Q HA -0.209 4.084 4.340 -0.079 0.000 0.202 164 Q C 2.172 178.230 176.000 0.096 0.000 0.977 164 Q CA 1.680 57.551 55.803 0.114 0.000 0.850 164 Q CB -0.172 28.609 28.738 0.072 0.000 0.901 164 Q HN 0.588 nan 8.270 nan 0.000 0.429 165 Q N -0.618 119.231 119.800 0.082 0.000 2.083 165 Q HA -0.067 4.226 4.340 -0.079 0.000 0.198 165 Q C 2.152 178.156 176.000 0.006 0.000 0.969 165 Q CA 1.296 57.126 55.803 0.044 0.000 0.838 165 Q CB -0.091 28.673 28.738 0.043 0.000 0.900 165 Q HN 0.375 nan 8.270 nan 0.000 0.436 166 L N -0.730 120.497 121.223 0.006 0.000 2.072 166 L HA -0.075 4.218 4.340 -0.079 0.000 0.205 166 L C 0.401 177.008 176.870 -0.439 0.000 1.079 166 L CA 0.834 55.543 54.840 -0.218 0.000 0.752 166 L CB -0.010 41.928 42.059 -0.201 0.000 0.906 166 L HN 0.188 nan 8.230 nan 0.000 0.436 167 Y N -0.369 119.984 120.300 0.088 0.000 2.837 167 Y HA 0.266 4.768 4.550 -0.080 0.000 0.356 167 Y C -1.553 174.370 175.900 0.039 0.000 1.035 167 Y CA -2.448 55.688 58.100 0.060 0.000 1.165 167 Y CB -0.084 38.426 38.460 0.083 0.000 1.147 167 Y HN -0.077 nan 8.280 nan 0.000 0.628 168 P HA -0.221 nan 4.420 nan 0.000 0.216 168 P C 0.431 177.772 177.300 0.069 0.000 1.150 168 P CA 1.673 64.815 63.100 0.069 0.000 0.843 168 P CB 0.553 32.271 31.700 0.030 0.000 0.787 169 E N -0.456 119.787 120.200 0.071 0.000 2.437 169 E HA 0.342 4.644 4.350 -0.079 0.000 0.189 169 E C 0.539 177.170 176.600 0.053 0.000 1.054 169 E CA -0.075 56.354 56.400 0.048 0.000 0.874 169 E CB -0.044 29.672 29.700 0.027 0.000 1.011 169 E HN 0.272 nan 8.360 nan 0.000 0.474 170 G N 1.349 110.206 108.800 0.096 0.000 2.525 170 G HA2 -0.187 3.725 3.960 -0.079 0.000 0.685 170 G HA3 -0.187 3.725 3.960 -0.079 0.000 0.685 170 G C -1.035 173.903 174.900 0.063 0.000 1.285 170 G CA -1.090 44.055 45.100 0.074 0.000 0.849 170 G HN 0.113 nan 8.290 nan 0.000 0.653 171 F N 2.123 121.945 119.950 -0.213 0.000 2.543 171 F HA 0.488 4.968 4.527 -0.079 0.000 0.375 171 F C 1.558 177.058 175.800 -0.501 0.000 1.075 171 F CA -0.816 56.840 58.000 -0.572 0.000 1.225 171 F CB 0.534 39.204 39.000 -0.550 0.000 1.099 171 F HN 0.378 nan 8.300 nan 0.000 0.561 172 L N 5.220 125.748 121.223 -1.158 0.000 2.509 172 L HA 0.277 4.570 4.340 -0.079 0.000 0.222 172 L C 1.035 177.263 176.870 -1.071 0.000 1.123 172 L CA 0.473 54.815 54.840 -0.830 0.000 0.856 172 L CB -1.091 40.691 42.059 -0.461 0.000 0.985 172 L HN 0.958 nan 8.230 nan 0.000 0.456 173 G N -1.700 105.835 108.800 -2.109 0.000 2.784 173 G HA2 -0.207 3.706 3.960 -0.079 0.000 0.686 173 G HA3 -0.207 3.706 3.960 -0.079 0.000 0.686 173 G C -0.410 173.855 174.900 -1.058 0.000 1.156 173 G CA -0.599 43.626 45.100 -1.457 0.000 0.757 173 G HN 0.230 nan 8.290 nan 0.000 0.642 174 W N 0.368 121.440 121.300 -0.379 0.000 2.611 174 W HA 0.021 4.634 4.660 -0.077 0.000 0.251 174 W C 2.321 178.494 176.519 -0.575 0.000 1.265 174 W CA 0.745 57.843 57.345 -0.412 0.000 1.295 174 W CB 0.184 29.450 29.460 -0.322 0.000 1.129 174 W HN 0.807 nan 8.180 nan 0.000 0.630 175 D N 1.129 121.294 120.400 -0.393 0.000 2.103 175 D HA -0.167 4.426 4.640 -0.079 0.000 0.199 175 D C 1.723 177.749 176.300 -0.456 0.000 0.978 175 D CA 1.284 54.821 54.000 -0.771 0.000 0.829 175 D CB -1.186 39.281 40.800 -0.556 0.000 0.981 175 D HN 0.410 nan 8.370 nan 0.000 0.464 176 I N -1.627 118.769 120.570 -0.291 0.000 3.812 176 I HA 0.208 4.331 4.170 -0.079 0.000 0.320 176 I C 1.675 177.742 176.117 -0.083 0.000 1.276 176 I CA 0.097 61.318 61.300 -0.133 0.000 1.164 176 I CB 0.105 38.056 38.000 -0.083 0.000 1.009 176 I HN -0.240 nan 8.210 nan 0.000 0.431 177 E N 1.592 121.720 120.200 -0.120 0.000 2.274 177 E HA -0.214 4.088 4.350 -0.079 0.000 0.194 177 E C 0.883 177.539 176.600 0.094 0.000 0.996 177 E CA 0.497 56.913 56.400 0.025 0.000 0.840 177 E CB -0.578 29.170 29.700 0.081 0.000 0.772 177 E HN 0.683 nan 8.360 nan 0.000 0.491 178 H N 0.006 119.039 119.070 -0.062 0.000 3.218 178 H HA 0.061 4.569 4.556 -0.079 0.000 0.259 178 H C 1.136 176.495 175.328 0.051 0.000 0.834 178 H CA 1.500 57.527 56.048 -0.035 0.000 1.424 178 H CB -0.571 29.111 29.762 -0.133 0.000 1.405 178 H HN 0.369 nan 8.280 nan 0.000 0.520 179 G N 2.858 111.501 108.800 -0.262 0.000 2.153 179 G HA2 -0.232 3.681 3.960 -0.079 0.000 0.252 179 G HA3 -0.232 3.681 3.960 -0.079 0.000 0.252 179 G C 0.750 175.724 174.900 0.122 0.000 0.994 179 G CA 0.623 45.674 45.100 -0.083 0.000 0.698 179 G HN 1.046 nan 8.290 nan 0.000 0.521 180 G N -1.292 107.585 108.800 0.128 0.000 2.695 180 G HA2 0.559 4.472 3.960 -0.079 0.000 0.213 180 G HA3 0.559 4.472 3.960 -0.079 0.000 0.213 180 G C 1.315 176.298 174.900 0.139 0.000 1.406 180 G CA 0.504 45.669 45.100 0.109 0.000 1.049 180 G HN 0.674 nan 8.290 nan 0.000 0.573 181 V N -0.274 119.687 119.914 0.077 0.000 2.282 181 V HA -0.195 3.877 4.120 -0.079 0.000 0.249 181 V C 2.309 178.483 176.094 0.132 0.000 1.057 181 V CA 2.378 64.694 62.300 0.025 0.000 1.032 181 V CB -0.897 30.836 31.823 -0.151 0.000 0.645 181 V HN 0.523 nan 8.190 nan 0.000 0.447 182 F N 1.157 121.187 119.950 0.132 0.000 2.026 182 F HA -0.203 4.276 4.527 -0.080 0.000 0.296 182 F C 2.548 178.501 175.800 0.256 0.000 1.133 182 F CA 2.365 60.527 58.000 0.270 0.000 1.188 182 F CB -0.308 39.010 39.000 0.531 0.000 0.968 182 F HN 0.173 nan 8.300 nan 0.000 0.476 183 E N -0.693 119.790 120.200 0.472 0.000 2.072 183 E HA -0.173 4.129 4.350 -0.079 0.000 0.191 183 E C 2.099 178.794 176.600 0.158 0.000 0.985 183 E CA 1.784 58.378 56.400 0.323 0.000 0.801 183 E CB -0.442 29.496 29.700 0.397 0.000 0.750 183 E HN 0.413 nan 8.360 nan 0.000 0.452 184 T N 0.709 115.366 114.554 0.172 0.000 2.788 184 T HA -0.104 4.198 4.350 -0.079 0.000 0.268 184 T C 2.133 176.874 174.700 0.069 0.000 1.044 184 T CA 1.209 63.397 62.100 0.147 0.000 1.139 184 T CB -0.110 68.886 68.868 0.214 0.000 0.867 184 T HN 0.030 nan 8.240 nan 0.000 0.454 185 S N 1.189 116.905 115.700 0.025 0.000 2.368 185 S HA 0.095 4.517 4.470 -0.079 0.000 0.224 185 S C 2.013 176.584 174.600 -0.049 0.000 1.029 185 S CA 0.692 58.879 58.200 -0.021 0.000 0.988 185 S CB -0.397 62.775 63.200 -0.046 0.000 0.838 185 S HN 0.343 nan 8.310 nan 0.000 0.462 186 L N 0.882 122.053 121.223 -0.087 0.000 2.083 186 L HA -0.101 4.191 4.340 -0.079 0.000 0.209 186 L C 2.521 179.374 176.870 -0.028 0.000 1.083 186 L CA 0.906 55.693 54.840 -0.088 0.000 0.752 186 L CB -0.385 41.606 42.059 -0.113 0.000 0.899 186 L HN 0.332 nan 8.230 nan 0.000 0.433 187 M N -0.769 118.847 119.600 0.027 0.000 2.175 187 M HA -0.169 4.264 4.480 -0.079 0.000 0.264 187 M C 2.306 178.626 176.300 0.033 0.000 1.063 187 M CA 1.628 56.972 55.300 0.074 0.000 1.119 187 M CB -0.798 31.852 32.600 0.083 0.000 1.377 187 M HN 0.266 nan 8.290 nan 0.000 0.415 188 L N -0.534 120.697 121.223 0.013 0.000 2.141 188 L HA -0.137 4.156 4.340 -0.079 0.000 0.209 188 L C 2.584 179.431 176.870 -0.039 0.000 1.094 188 L CA 0.987 55.828 54.840 0.000 0.000 0.763 188 L CB -0.723 41.339 42.059 0.005 0.000 0.908 188 L HN 0.244 nan 8.230 nan 0.000 0.437 189 A N -0.544 122.238 122.820 -0.064 0.000 1.975 189 A HA 0.022 4.295 4.320 -0.079 0.000 0.215 189 A C 2.128 179.609 177.584 -0.171 0.000 1.170 189 A CA 0.896 52.876 52.037 -0.095 0.000 0.656 189 A CB -0.147 18.802 19.000 -0.086 0.000 0.821 189 A HN 0.337 nan 8.150 nan 0.000 0.449 190 L N -3.040 118.033 121.223 -0.250 0.000 2.269 190 L HA 0.146 4.439 4.340 -0.079 0.000 0.200 190 L C 0.080 176.425 176.870 -0.875 0.000 1.069 190 L CA 0.546 55.033 54.840 -0.589 0.000 0.804 190 L CB 0.196 41.846 42.059 -0.682 0.000 0.987 190 L HN 0.412 nan 8.230 nan 0.000 0.468 191 Y N -0.627 119.657 120.300 -0.026 0.000 2.490 191 Y HA 0.264 4.766 4.550 -0.081 0.000 0.346 191 Y C -1.765 174.123 175.900 -0.020 0.000 1.023 191 Y CA -2.305 55.780 58.100 -0.026 0.000 1.142 191 Y CB -0.162 38.277 38.460 -0.035 0.000 1.126 191 Y HN -0.072 nan 8.280 nan 0.000 0.647 192 P HA -0.197 nan 4.420 nan 0.000 0.217 192 P C 0.514 177.844 177.300 0.050 0.000 1.148 192 P CA 1.665 64.788 63.100 0.038 0.000 0.828 192 P CB 0.581 32.285 31.700 0.008 0.000 0.783 193 D N -0.311 120.124 120.400 0.058 0.000 2.310 193 D HA -0.037 4.556 4.640 -0.079 0.000 0.212 193 D C 1.735 178.059 176.300 0.040 0.000 0.965 193 D CA 0.714 54.741 54.000 0.045 0.000 0.879 193 D CB -0.436 40.389 40.800 0.043 0.000 0.921 193 D HN 0.304 nan 8.370 nan 0.000 0.510 194 L N 0.101 121.356 121.223 0.052 0.000 2.611 194 L HA 0.145 4.438 4.340 -0.079 0.000 0.229 194 L C -0.098 176.778 176.870 0.011 0.000 1.137 194 L CA -0.056 54.795 54.840 0.020 0.000 0.901 194 L CB 0.553 42.615 42.059 0.004 0.000 1.098 194 L HN -0.243 nan 8.230 nan 0.000 0.456 195 V N -0.965 118.970 119.914 0.035 0.000 2.656 195 V HA 0.339 4.411 4.120 -0.079 0.000 0.307 195 V C -0.986 175.151 176.094 0.071 0.000 1.051 195 V CA -0.654 61.676 62.300 0.050 0.000 0.893 195 V CB 2.594 34.463 31.823 0.076 0.000 0.999 195 V HN -0.076 nan 8.190 nan 0.000 0.426 196 D N 3.395 123.857 120.400 0.103 0.000 2.412 196 D HA 0.255 4.848 4.640 -0.079 0.000 0.276 196 D C 0.646 177.026 176.300 0.133 0.000 1.196 196 D CA -0.469 53.590 54.000 0.098 0.000 0.905 196 D CB 1.530 42.381 40.800 0.085 0.000 1.081 196 D HN 0.321 nan 8.370 nan 0.000 0.502 197 L N 2.403 123.686 121.223 0.100 0.000 2.189 197 L HA -0.134 4.159 4.340 -0.079 0.000 0.214 197 L C 1.464 178.347 176.870 0.021 0.000 1.097 197 L CA 1.617 56.489 54.840 0.053 0.000 0.764 197 L CB -0.090 41.982 42.059 0.021 0.000 0.900 197 L HN 0.347 nan 8.230 nan 0.000 0.436 198 D N -0.808 119.615 120.400 0.038 0.000 2.263 198 D HA -0.146 4.446 4.640 -0.079 0.000 0.208 198 D C 1.972 178.298 176.300 0.044 0.000 0.971 198 D CA 0.834 54.851 54.000 0.029 0.000 0.867 198 D CB -0.002 40.817 40.800 0.031 0.000 0.929 198 D HN 0.419 nan 8.370 nan 0.000 0.492 199 R N 0.290 120.840 120.500 0.083 0.000 2.310 199 R HA 0.110 4.402 4.340 -0.079 0.000 0.202 199 R C 0.401 176.769 176.300 0.114 0.000 0.933 199 R CA -0.145 56.031 56.100 0.126 0.000 1.054 199 R CB 0.544 30.950 30.300 0.177 0.000 0.985 199 R HN -0.043 nan 8.270 nan 0.000 0.489 200 V N 1.986 121.897 119.914 -0.006 0.000 2.599 200 V HA -0.034 4.038 4.120 -0.079 0.000 0.300 200 V C 0.426 176.456 176.094 -0.107 0.000 1.034 200 V CA 0.306 62.495 62.300 -0.186 0.000 1.115 200 V CB 1.402 33.015 31.823 -0.350 0.000 0.934 200 V HN -0.072 nan 8.190 nan 0.000 0.485 201 V N 4.343 124.185 119.914 -0.120 0.000 2.318 201 V HA 0.163 4.235 4.120 -0.079 0.000 0.271 201 V C 0.296 176.302 176.094 -0.146 0.000 1.030 201 V CA -0.453 61.810 62.300 -0.062 0.000 0.844 201 V CB 1.206 33.022 31.823 -0.012 0.000 1.015 201 V HN 0.937 nan 8.190 nan 0.000 0.460 202 D N 4.496 124.818 120.400 -0.130 0.000 2.545 202 D HA 0.138 4.731 4.640 -0.079 0.000 0.227 202 D C 0.329 176.554 176.300 -0.125 0.000 1.150 202 D CA -0.045 53.847 54.000 -0.179 0.000 1.046 202 D CB -0.174 40.559 40.800 -0.113 0.000 1.098 202 D HN 0.801 nan 8.370 nan 0.000 0.502 203 H N 0.106 119.141 119.070 -0.058 0.000 2.544 203 H HA 0.717 5.226 4.556 -0.079 0.000 0.342 203 H C -2.544 172.751 175.328 -0.055 0.000 1.185 203 H CA -2.580 53.437 56.048 -0.052 0.000 1.264 203 H CB -0.309 29.422 29.762 -0.052 0.000 1.607 203 H HN 0.007 nan 8.280 nan 0.000 0.550 204 P HA 0.161 nan 4.420 nan 0.000 0.272 204 P C -2.538 174.847 177.300 0.141 0.000 1.223 204 P CA -1.124 62.020 63.100 0.072 0.000 0.784 204 P CB -0.063 31.648 31.700 0.018 0.000 0.923 205 P HA 0.035 nan 4.420 nan 0.000 0.264 205 P C -0.458 176.818 177.300 -0.040 0.000 1.183 205 P CA 0.419 63.534 63.100 0.026 0.000 0.763 205 P CB 0.193 31.873 31.700 -0.033 0.000 0.807 206 A N 3.293 126.073 122.820 -0.066 0.000 2.462 206 A HA 0.481 4.754 4.320 -0.079 0.000 0.243 206 A C 0.530 177.875 177.584 -0.398 0.000 1.076 206 A CA 0.407 52.271 52.037 -0.289 0.000 0.773 206 A CB -0.351 18.479 19.000 -0.283 0.000 1.010 206 A HN 0.597 nan 8.150 nan 0.000 0.493 207 T N -0.800 113.377 114.554 -0.630 0.000 2.900 207 T HA 0.788 5.090 4.350 -0.079 0.000 0.295 207 T C -0.718 173.508 174.700 -0.790 0.000 1.044 207 T CA -0.519 61.290 62.100 -0.484 0.000 0.995 207 T CB 1.014 69.726 68.868 -0.260 0.000 1.072 207 T HN 0.409 nan 8.240 nan 0.000 0.473 208 F N 0.890 120.760 119.950 -0.134 0.000 2.613 208 F HA 0.679 5.159 4.527 -0.079 0.000 0.314 208 F C -2.070 173.600 175.800 -0.216 0.000 1.075 208 F CA -1.947 55.946 58.000 -0.180 0.000 0.945 208 F CB 1.321 40.208 39.000 -0.189 0.000 1.310 208 F HN 0.534 nan 8.300 nan 0.000 0.467 209 P HA 0.199 nan 4.420 nan 0.000 0.274 209 P C -2.480 174.650 177.300 -0.283 0.000 1.256 209 P CA -1.327 61.606 63.100 -0.278 0.000 0.795 209 P CB 0.377 31.727 31.700 -0.583 0.000 1.038 210 P HA 0.056 nan 4.420 nan 0.000 0.261 210 P C -0.904 176.460 177.300 0.107 0.000 1.650 210 P CA 0.356 63.459 63.100 0.006 0.000 0.846 210 P CB -0.942 30.802 31.700 0.074 0.000 1.758 211 Y N -3.150 117.161 120.300 0.019 0.000 2.713 211 Y HA 0.679 5.181 4.550 -0.079 0.000 0.335 211 Y C -1.601 174.285 175.900 -0.023 0.000 1.222 211 Y CA -1.628 56.478 58.100 0.010 0.000 1.061 211 Y CB 0.282 38.752 38.460 0.016 0.000 1.314 211 Y HN -0.297 nan 8.280 nan 0.000 0.453 212 D N 0.298 120.827 120.400 0.214 0.000 2.340 212 D HA 0.730 5.322 4.640 -0.079 0.000 0.240 212 D C -1.519 174.800 176.300 0.031 0.000 1.001 212 D CA -0.527 53.475 54.000 0.004 0.000 0.888 212 D CB 2.584 43.367 40.800 -0.028 0.000 1.310 212 D HN 0.575 nan 8.370 nan 0.000 0.474 213 V N 2.575 122.345 119.914 -0.240 0.000 2.588 213 V HA 0.570 4.642 4.120 -0.079 0.000 0.304 213 V C -1.100 174.692 176.094 -0.504 0.000 1.042 213 V CA -0.641 61.554 62.300 -0.175 0.000 0.877 213 V CB 1.217 33.028 31.823 -0.020 0.000 0.996 213 V HN 0.445 nan 8.190 nan 0.000 0.425 214 F N 2.939 122.919 119.950 0.050 0.000 2.556 214 F HA 0.673 5.153 4.527 -0.079 0.000 0.314 214 F C -1.840 173.974 175.800 0.023 0.000 1.106 214 F CA -2.023 55.997 58.000 0.034 0.000 0.911 214 F CB 1.229 40.255 39.000 0.042 0.000 1.190 214 F HN 0.356 nan 8.300 nan 0.000 0.448 215 P HA 0.111 nan 4.420 nan 0.000 0.267 215 P C -0.722 176.596 177.300 0.030 0.000 1.200 215 P CA -0.385 62.806 63.100 0.152 0.000 0.772 215 P CB 0.629 32.373 31.700 0.074 0.000 0.855 216 V N 2.301 122.223 119.914 0.014 0.000 2.599 216 V HA -0.013 4.060 4.120 -0.079 0.000 0.300 216 V C 0.013 175.983 176.094 -0.207 0.000 1.034 216 V CA 0.057 62.271 62.300 -0.144 0.000 1.115 216 V CB 0.289 32.078 31.823 -0.056 0.000 0.934 216 V HN 0.526 nan 8.190 nan 0.000 0.485 217 D N 8.008 128.291 120.400 -0.195 0.000 2.380 217 D HA 0.390 4.983 4.640 -0.079 0.000 0.230 217 D C -1.653 174.512 176.300 -0.225 0.000 1.154 217 D CA -2.210 51.684 54.000 -0.176 0.000 0.859 217 D CB 1.932 42.677 40.800 -0.090 0.000 1.045 217 D HN 0.357 nan 8.370 nan 0.000 0.495 218 P HA -0.123 nan 4.420 nan 0.000 0.217 218 P C 0.896 178.163 177.300 -0.055 0.000 1.148 218 P CA 1.178 64.098 63.100 -0.300 0.000 0.828 218 P CB 0.213 31.740 31.700 -0.289 0.000 0.783 219 A N -0.271 122.513 122.820 -0.059 0.000 2.172 219 A HA -0.144 4.129 4.320 -0.079 0.000 0.216 219 A C 1.921 179.501 177.584 -0.006 0.000 1.154 219 A CA 1.012 53.035 52.037 -0.023 0.000 0.701 219 A CB -0.832 18.150 19.000 -0.030 0.000 0.789 219 A HN 0.180 nan 8.150 nan 0.000 0.465 220 R N -0.754 119.756 120.500 0.016 0.000 2.317 220 R HA 0.094 4.386 4.340 -0.079 0.000 0.208 220 R C -0.359 176.013 176.300 0.119 0.000 0.914 220 R CA 0.341 56.472 56.100 0.052 0.000 1.060 220 R CB 0.072 30.429 30.300 0.095 0.000 1.015 220 R HN 0.272 nan 8.270 nan 0.000 0.498 221 T N 2.248 116.888 114.554 0.142 0.000 2.855 221 T HA 0.325 4.627 4.350 -0.079 0.000 0.281 221 T C -2.540 172.211 174.700 0.085 0.000 1.007 221 T CA -1.665 60.555 62.100 0.199 0.000 1.009 221 T CB 2.249 71.341 68.868 0.373 0.000 0.983 221 T HN -0.183 nan 8.240 nan 0.000 0.455 222 P HA 0.168 nan 4.420 nan 0.000 0.264 222 P C 0.540 177.849 177.300 0.015 0.000 1.193 222 P CA -0.097 62.893 63.100 -0.184 0.000 0.763 222 P CB 0.406 31.740 31.700 -0.611 0.000 0.810 223 A N 6.524 129.365 122.820 0.036 0.000 1.940 223 A HA -0.190 4.083 4.320 -0.079 0.000 0.221 223 A C -0.364 177.368 177.584 0.248 0.000 1.190 223 A CA 1.981 54.108 52.037 0.150 0.000 0.647 223 A CB -2.442 16.626 19.000 0.114 0.000 0.821 223 A HN 0.519 nan 8.150 nan 0.000 0.457 224 P HA 0.097 nan 4.420 nan 0.000 0.223 224 P C 1.106 178.433 177.300 0.046 0.000 1.151 224 P CA 1.622 64.640 63.100 -0.137 0.000 0.787 224 P CB -0.034 31.444 31.700 -0.370 0.000 0.788 225 G N -1.902 106.942 108.800 0.074 0.000 2.232 225 G HA2 -0.216 3.697 3.960 -0.079 0.000 0.226 225 G HA3 -0.216 3.697 3.960 -0.079 0.000 0.226 225 G C 0.467 175.314 174.900 -0.087 0.000 0.996 225 G CA 0.255 45.197 45.100 -0.263 0.000 0.626 225 G HN 0.515 nan 8.290 nan 0.000 0.509 226 T N -0.397 114.182 114.554 0.042 0.000 2.899 226 T HA 0.683 4.985 4.350 -0.079 0.000 0.295 226 T C 1.428 176.256 174.700 0.213 0.000 1.033 226 T CA -0.087 62.093 62.100 0.133 0.000 1.084 226 T CB 1.790 70.767 68.868 0.182 0.000 0.979 226 T HN 0.267 nan 8.240 nan 0.000 0.532 227 L N 0.853 122.203 121.223 0.212 0.000 2.590 227 L HA 0.254 4.546 4.340 -0.079 0.000 0.227 227 L C 0.902 177.914 176.870 0.237 0.000 1.099 227 L CA -0.154 54.803 54.840 0.195 0.000 0.872 227 L CB 0.072 42.221 42.059 0.151 0.000 1.088 227 L HN 0.951 nan 8.230 nan 0.000 0.479 228 S N -2.322 113.501 115.700 0.205 0.000 2.550 228 S HA 0.344 4.766 4.470 -0.079 0.000 0.270 228 S C -0.626 173.878 174.600 -0.160 0.000 1.145 228 S CA -0.682 57.548 58.200 0.050 0.000 0.852 228 S CB 1.987 65.209 63.200 0.036 0.000 1.119 228 S HN -0.052 nan 8.310 nan 0.000 0.465 229 S N 0.475 115.984 115.700 -0.319 0.000 2.548 229 S HA 0.567 4.990 4.470 -0.079 0.000 0.277 229 S C 0.773 175.249 174.600 -0.207 0.000 1.315 229 S CA -0.090 57.893 58.200 -0.362 0.000 1.050 229 S CB 0.535 63.516 63.200 -0.365 0.000 0.918 229 S HN 1.500 nan 8.310 nan 0.000 0.497 230 A N 4.598 127.274 122.820 -0.241 0.000 2.507 230 A HA 0.278 4.550 4.320 -0.079 0.000 0.270 230 A C 1.695 179.170 177.584 -0.182 0.000 1.318 230 A CA -0.217 51.715 52.037 -0.175 0.000 0.924 230 A CB -0.290 18.615 19.000 -0.158 0.000 1.061 230 A HN 0.949 nan 8.150 nan 0.000 0.516 231 K N 0.591 120.879 120.400 -0.186 0.000 2.074 231 K HA -0.177 4.095 4.320 -0.079 0.000 0.209 231 K C 1.592 178.135 176.600 -0.096 0.000 1.048 231 K CA 2.004 58.207 56.287 -0.140 0.000 0.926 231 K CB -0.173 32.252 32.500 -0.125 0.000 0.713 231 K HN 0.523 nan 8.250 nan 0.000 0.444 232 T N -1.740 112.759 114.554 -0.091 0.000 3.272 232 T HA 0.357 4.660 4.350 -0.079 0.000 0.250 232 T C 0.317 174.978 174.700 -0.064 0.000 1.082 232 T CA -0.130 61.928 62.100 -0.071 0.000 0.968 232 T CB 0.157 68.981 68.868 -0.073 0.000 1.015 232 T HN 0.251 nan 8.240 nan 0.000 0.563 233 A N 1.765 124.549 122.820 -0.059 0.000 2.462 233 A HA 0.607 4.879 4.320 -0.079 0.000 0.243 233 A C 0.629 178.197 177.584 -0.026 0.000 1.076 233 A CA -0.294 51.721 52.037 -0.037 0.000 0.773 233 A CB 0.145 19.139 19.000 -0.010 0.000 1.010 233 A HN 0.920 nan 8.150 nan 0.000 0.493 234 S N 1.208 116.894 115.700 -0.023 0.000 2.556 234 S HA 0.494 4.916 4.470 -0.079 0.000 0.271 234 S C 0.619 175.208 174.600 -0.019 0.000 1.135 234 S CA -0.500 57.690 58.200 -0.018 0.000 0.858 234 S CB 1.447 64.635 63.200 -0.020 0.000 1.114 234 S HN 0.845 nan 8.310 nan 0.000 0.468 235 R N 0.537 121.027 120.500 -0.018 0.000 2.096 235 R HA -0.115 4.178 4.340 -0.079 0.000 0.235 235 R C 1.179 177.463 176.300 -0.026 0.000 1.127 235 R CA 2.088 58.173 56.100 -0.025 0.000 0.968 235 R CB -0.419 29.867 30.300 -0.024 0.000 0.861 235 R HN 0.797 nan 8.270 nan 0.000 0.440 236 E N 0.568 120.756 120.200 -0.019 0.000 2.077 236 E HA -0.145 4.157 4.350 -0.079 0.000 0.193 236 E C 1.882 178.475 176.600 -0.011 0.000 0.989 236 E CA 1.472 57.863 56.400 -0.014 0.000 0.800 236 E CB 0.007 29.701 29.700 -0.009 0.000 0.746 236 E HN 0.316 nan 8.360 nan 0.000 0.452 237 K N -0.208 120.183 120.400 -0.014 0.000 2.097 237 K HA -0.065 4.207 4.320 -0.079 0.000 0.206 237 K C 2.209 178.796 176.600 -0.022 0.000 1.049 237 K CA 1.150 57.431 56.287 -0.010 0.000 0.933 237 K CB -0.374 32.114 32.500 -0.019 0.000 0.717 237 K HN 0.239 nan 8.250 nan 0.000 0.442 238 G N 1.625 110.400 108.800 -0.041 0.000 2.418 238 G HA2 -0.251 3.662 3.960 -0.079 0.000 0.217 238 G HA3 -0.251 3.662 3.960 -0.079 0.000 0.217 238 G C 1.309 176.178 174.900 -0.051 0.000 1.158 238 G CA 0.591 45.651 45.100 -0.067 0.000 0.771 238 G HN 0.190 nan 8.290 nan 0.000 0.545 239 E N 0.066 120.245 120.200 -0.035 0.000 2.110 239 E HA -0.094 4.209 4.350 -0.079 0.000 0.193 239 E C 2.486 179.084 176.600 -0.003 0.000 0.988 239 E CA 0.630 57.015 56.400 -0.025 0.000 0.804 239 E CB -0.399 29.288 29.700 -0.022 0.000 0.745 239 E HN 0.407 nan 8.360 nan 0.000 0.458 240 L N 1.075 122.305 121.223 0.011 0.000 2.017 240 L HA -0.108 4.185 4.340 -0.079 0.000 0.208 240 L C 2.183 179.091 176.870 0.063 0.000 1.073 240 L CA 1.391 56.254 54.840 0.038 0.000 0.745 240 L CB -0.516 41.572 42.059 0.047 0.000 0.894 240 L HN 0.025 nan 8.230 nan 0.000 0.432 241 I N -1.093 119.510 120.570 0.056 0.000 2.179 241 I HA -0.295 3.827 4.170 -0.079 0.000 0.242 241 I C 2.410 178.578 176.117 0.086 0.000 1.088 241 I CA 1.237 62.593 61.300 0.092 0.000 1.357 241 I CB -0.484 37.493 38.000 -0.039 0.000 1.051 241 I HN 0.322 nan 8.210 nan 0.000 0.409 242 L N 1.145 122.380 121.223 0.021 0.000 2.013 242 L HA -0.257 4.035 4.340 -0.079 0.000 0.212 242 L C 2.464 179.350 176.870 0.026 0.000 1.073 242 L CA 2.050 56.896 54.840 0.010 0.000 0.753 242 L CB -0.685 41.356 42.059 -0.030 0.000 0.890 242 L HN 0.192 nan 8.230 nan 0.000 0.432 243 E N -0.936 119.281 120.200 0.029 0.000 2.072 243 E HA -0.147 4.156 4.350 -0.079 0.000 0.191 243 E C 2.083 178.717 176.600 0.056 0.000 0.985 243 E CA 1.626 58.044 56.400 0.031 0.000 0.801 243 E CB -0.366 29.350 29.700 0.027 0.000 0.750 243 E HN 0.340 nan 8.360 nan 0.000 0.452 244 V N -0.143 119.826 119.914 0.091 0.000 2.295 244 V HA -0.339 3.734 4.120 -0.079 0.000 0.246 244 V C 2.568 178.750 176.094 0.146 0.000 1.049 244 V CA 1.796 64.174 62.300 0.129 0.000 1.024 244 V CB -0.624 31.303 31.823 0.173 0.000 0.648 244 V HN 0.444 nan 8.190 nan 0.000 0.447 245 C N -0.592 118.800 119.300 0.153 0.000 2.442 245 C HA -0.113 4.299 4.460 -0.079 0.000 0.279 245 C C 2.753 177.730 174.990 -0.021 0.000 1.237 245 C CA 0.984 60.075 59.018 0.122 0.000 1.722 245 C CB -0.867 26.982 27.740 0.182 0.000 2.056 245 C HN 0.434 nan 8.230 nan 0.000 0.469 246 V N 0.770 120.675 119.914 -0.016 0.000 2.252 246 V HA -0.293 3.779 4.120 -0.079 0.000 0.249 246 V C 2.520 178.585 176.094 -0.049 0.000 1.056 246 V CA 2.473 64.740 62.300 -0.055 0.000 1.022 246 V CB -0.937 30.864 31.823 -0.036 0.000 0.641 246 V HN 0.551 nan 8.190 nan 0.000 0.445 247 Q N 0.775 120.573 119.800 -0.003 0.000 2.050 247 Q HA -0.104 4.189 4.340 -0.079 0.000 0.202 247 Q C 2.201 178.219 176.000 0.030 0.000 0.980 247 Q CA 2.332 58.144 55.803 0.015 0.000 0.840 247 Q CB -1.081 27.681 28.738 0.039 0.000 0.898 247 Q HN 0.562 nan 8.270 nan 0.000 0.424 248 G N 0.298 109.142 108.800 0.073 0.000 2.418 248 G HA2 -0.204 3.709 3.960 -0.079 0.000 0.217 248 G HA3 -0.204 3.709 3.960 -0.079 0.000 0.217 248 G C 1.444 176.374 174.900 0.051 0.000 1.158 248 G CA 1.016 46.232 45.100 0.194 0.000 0.771 248 G HN 0.426 nan 8.290 nan 0.000 0.545 249 I N 1.238 121.594 120.570 -0.358 0.000 2.353 249 I HA -0.060 4.063 4.170 -0.079 0.000 0.248 249 I C 3.238 179.239 176.117 -0.194 0.000 1.119 249 I CA 0.744 61.696 61.300 -0.579 0.000 1.417 249 I CB -0.164 37.421 38.000 -0.693 0.000 1.078 249 I HN 0.227 nan 8.210 nan 0.000 0.421 250 A N 0.776 123.528 122.820 -0.113 0.000 1.902 250 A HA -0.224 4.048 4.320 -0.079 0.000 0.217 250 A C 1.964 179.542 177.584 -0.009 0.000 1.181 250 A CA 1.988 53.995 52.037 -0.050 0.000 0.623 250 A CB -0.524 18.453 19.000 -0.037 0.000 0.818 250 A HN 0.338 nan 8.150 nan 0.000 0.443 251 D N 0.116 120.524 120.400 0.014 0.000 2.117 251 D HA -0.033 4.559 4.640 -0.079 0.000 0.198 251 D C 2.267 178.597 176.300 0.050 0.000 0.982 251 D CA 1.469 55.492 54.000 0.038 0.000 0.828 251 D CB -0.497 40.338 40.800 0.059 0.000 0.967 251 D HN 0.420 nan 8.370 nan 0.000 0.464 252 A N 1.073 123.947 122.820 0.090 0.000 1.877 252 A HA -0.147 4.126 4.320 -0.079 0.000 0.216 252 A C 2.385 179.981 177.584 0.021 0.000 1.186 252 A CA 0.983 53.083 52.037 0.106 0.000 0.620 252 A CB -0.751 18.419 19.000 0.284 0.000 0.822 252 A HN 0.190 nan 8.150 nan 0.000 0.443 253 I N -0.983 119.597 120.570 0.017 0.000 2.315 253 I HA -0.243 3.880 4.170 -0.079 0.000 0.248 253 I C 2.703 178.853 176.117 0.054 0.000 1.117 253 I CA 1.158 62.481 61.300 0.039 0.000 1.404 253 I CB -0.382 37.675 38.000 0.095 0.000 1.071 253 I HN 0.295 nan 8.210 nan 0.000 0.419 254 R N 0.537 121.061 120.500 0.039 0.000 2.096 254 R HA -0.200 4.092 4.340 -0.079 0.000 0.235 254 R C 2.178 178.488 176.300 0.017 0.000 1.127 254 R CA 1.416 57.539 56.100 0.039 0.000 0.968 254 R CB -0.300 30.014 30.300 0.024 0.000 0.861 254 R HN 0.465 nan 8.270 nan 0.000 0.440 255 E N 0.704 120.898 120.200 -0.009 0.000 2.072 255 E HA -0.158 4.145 4.350 -0.079 0.000 0.190 255 E C 1.563 178.113 176.600 -0.083 0.000 0.982 255 E CA 0.872 57.254 56.400 -0.031 0.000 0.803 255 E CB 0.301 29.986 29.700 -0.026 0.000 0.755 255 E HN 0.201 nan 8.360 nan 0.000 0.453 256 E N -0.304 119.791 120.200 -0.174 0.000 2.112 256 E HA -0.075 4.228 4.350 -0.079 0.000 0.190 256 E C 0.049 176.392 176.600 -0.428 0.000 0.979 256 E CA 0.646 56.817 56.400 -0.382 0.000 0.814 256 E CB 0.125 29.450 29.700 -0.625 0.000 0.762 256 E HN 0.207 nan 8.360 nan 0.000 0.460 257 F N 1.980 121.916 119.950 -0.022 0.000 2.449 257 F HA 0.282 4.767 4.527 -0.070 0.000 0.329 257 F C -2.128 173.652 175.800 -0.033 0.000 1.245 257 F CA -3.334 54.643 58.000 -0.037 0.000 1.193 257 F CB 0.734 39.704 39.000 -0.050 0.000 1.425 257 F HN -0.208 nan 8.300 nan 0.000 0.544 258 P HA 0.124 nan 4.420 nan 0.000 0.271 258 P C -1.922 175.408 177.300 0.050 0.000 1.216 258 P CA -0.691 62.445 63.100 0.060 0.000 0.776 258 P CB 0.527 32.246 31.700 0.031 0.000 0.881 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.105 63.100 0.009 0.000 0.800 259 P CB 0.000 31.701 31.700 0.002 0.000 0.726