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 2g5c_1_D DATA FIRST_RESID 31 DATA SEQUENCE QNVLIVGVGF XGGSFAKSLR RSGFKGKIYG YDINPESISK AVDLGIIDEG DATA SEQUENCE TTSIAKVEDF SPDFVXLSSP VRTFREIAKK LSYILSEDAT VTDQGSVKGK DATA SEQUENCE LVYDLENILG KRFVGGHPIA GTEKSGVEYS LDNLYEGKKV ILTPTKKTDK DATA SEQUENCE KRLKLVKRVW EDVGGVVEYX SPELHDYVFG VVSHLPHAVA FALVDTLIHX DATA SEQUENCE STPEVDLFKY PGGGFKDFTR IAKSDPIXWR DIFLENKENV XKAIEGFEKS DATA SEQUENCE LNHLKELIVR EAEEELVEYL KEVKIKR 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 31 Q HA 0.000 nan 4.340 nan 0.000 0.214 31 Q C 0.000 176.128 176.000 0.214 0.000 1.003 31 Q CA 0.000 55.881 55.803 0.130 0.000 1.022 31 Q CB 0.000 28.791 28.738 0.089 0.000 1.108 32 N N 1.604 120.449 118.700 0.243 0.000 2.443 32 N HA 0.447 5.187 4.740 0.000 0.000 0.269 32 N C -0.793 174.887 175.510 0.282 0.000 0.985 32 N CA -0.027 53.195 53.050 0.287 0.000 0.921 32 N CB 2.820 41.529 38.487 0.369 0.000 1.195 32 N HN -0.109 nan 8.380 nan 0.000 0.492 33 V N 2.482 122.532 119.914 0.227 0.000 2.472 33 V HA 0.410 4.530 4.120 0.000 0.000 0.290 33 V C -0.190 176.031 176.094 0.212 0.000 1.037 33 V CA -0.796 61.616 62.300 0.188 0.000 0.908 33 V CB 1.774 33.585 31.823 -0.020 0.000 0.985 33 V HN 0.459 nan 8.190 nan 0.000 0.454 34 L N 6.390 127.749 121.223 0.226 0.000 2.333 34 L HA 0.628 4.968 4.340 0.000 0.000 0.280 34 L C -0.777 176.196 176.870 0.171 0.000 1.004 34 L CA -0.061 54.915 54.840 0.226 0.000 0.820 34 L CB 1.487 43.687 42.059 0.236 0.000 1.247 34 L HN 0.402 nan 8.230 nan 0.000 0.416 35 I N 6.529 127.204 120.570 0.176 0.000 2.312 35 I HA 0.282 4.453 4.170 0.000 0.000 0.290 35 I C -0.301 175.917 176.117 0.169 0.000 1.008 35 I CA -0.496 60.896 61.300 0.153 0.000 1.226 35 I CB 1.400 39.490 38.000 0.150 0.000 1.371 35 I HN 0.273 nan 8.210 nan 0.000 0.468 36 V N 5.587 125.585 119.914 0.139 0.000 2.348 36 V HA 0.640 4.761 4.120 0.000 0.000 0.270 36 V C 0.635 176.814 176.094 0.141 0.000 1.037 36 V CA -0.223 62.192 62.300 0.192 0.000 0.872 36 V CB 0.834 32.752 31.823 0.159 0.000 1.002 36 V HN 1.058 nan 8.190 nan 0.000 0.464 37 G N 4.060 112.924 108.800 0.107 0.000 2.830 37 G HA2 -0.124 3.836 3.960 0.000 0.000 0.298 37 G HA3 -0.124 3.836 3.960 0.000 0.000 0.298 37 G C -0.571 174.384 174.900 0.091 0.000 1.031 37 G CA -0.429 44.721 45.100 0.085 0.000 1.179 37 G HN 0.779 nan 8.290 nan 0.000 0.527 38 V N 2.545 122.497 119.914 0.064 0.000 2.096 38 V HA 0.618 4.739 4.120 0.000 0.000 0.259 38 V C 1.379 177.519 176.094 0.077 0.000 1.420 38 V CA 0.781 63.125 62.300 0.073 0.000 1.336 38 V CB 0.024 31.881 31.823 0.056 0.000 1.394 38 V HN 1.084 nan 8.190 nan 0.000 0.494 39 G N 0.768 109.633 108.800 0.109 0.000 3.135 39 G HA2 0.521 4.481 3.960 0.000 0.000 0.159 39 G HA3 0.521 4.481 3.960 0.000 0.000 0.159 39 G C -0.517 174.492 174.900 0.183 0.000 1.244 39 G CA -0.757 44.431 45.100 0.146 0.000 0.965 39 G HN 0.287 nan 8.290 nan 0.000 0.599 43 G N 1.410 110.255 108.800 0.076 0.000 2.408 43 G HA2 -0.007 3.953 3.960 0.000 0.000 0.217 43 G HA3 -0.007 3.953 3.960 0.000 0.000 0.217 43 G C 1.904 176.796 174.900 -0.014 0.000 1.150 43 G CA 2.112 47.224 45.100 0.020 0.000 0.776 43 G HN 0.478 nan 8.290 nan 0.000 0.542 44 S N 0.162 115.812 115.700 -0.083 0.000 2.368 44 S HA -0.091 4.379 4.470 0.000 0.000 0.225 44 S C 1.881 176.595 174.600 0.191 0.000 1.030 44 S CA 1.059 59.198 58.200 -0.103 0.000 0.999 44 S CB -0.336 62.639 63.200 -0.375 0.000 0.844 44 S HN 0.407 nan 8.310 nan 0.000 0.459 45 F N 2.487 122.560 119.950 0.205 0.000 2.146 45 F HA -0.006 4.522 4.527 0.001 0.000 0.298 45 F C 2.289 178.096 175.800 0.011 0.000 1.096 45 F CA 0.878 58.986 58.000 0.181 0.000 1.275 45 F CB -0.793 38.235 39.000 0.047 0.000 1.008 45 F HN 0.163 nan 8.300 nan 0.000 0.480 46 A N 0.459 123.261 122.820 -0.030 0.000 1.883 46 A HA -0.222 4.098 4.320 0.000 0.000 0.217 46 A C 2.287 179.766 177.584 -0.175 0.000 1.186 46 A CA 1.981 53.928 52.037 -0.149 0.000 0.624 46 A CB -0.730 18.256 19.000 -0.023 0.000 0.822 46 A HN 0.452 nan 8.150 nan 0.000 0.444 47 K N -0.235 120.107 120.400 -0.098 0.000 2.057 47 K HA -0.082 4.238 4.320 0.000 0.000 0.207 47 K C 2.403 178.944 176.600 -0.098 0.000 1.049 47 K CA 1.519 57.757 56.287 -0.081 0.000 0.931 47 K CB -0.220 32.247 32.500 -0.056 0.000 0.714 47 K HN 0.426 nan 8.250 nan 0.000 0.440 48 S N 1.379 117.019 115.700 -0.100 0.000 2.368 48 S HA -0.127 4.343 4.470 0.000 0.000 0.225 48 S C 1.831 176.309 174.600 -0.203 0.000 1.030 48 S CA 0.895 59.047 58.200 -0.081 0.000 0.999 48 S CB -0.223 63.024 63.200 0.077 0.000 0.844 48 S HN 0.156 nan 8.310 nan 0.000 0.459 49 L N 1.904 122.870 121.223 -0.429 0.000 2.012 49 L HA -0.060 4.281 4.340 0.000 0.000 0.210 49 L C 2.337 179.097 176.870 -0.183 0.000 1.073 49 L CA 1.788 56.339 54.840 -0.481 0.000 0.748 49 L CB -0.548 41.014 42.059 -0.829 0.000 0.891 49 L HN 0.076 nan 8.230 nan 0.000 0.431 50 R N -0.204 120.222 120.500 -0.124 0.000 2.081 50 R HA -0.178 4.162 4.340 0.000 0.000 0.235 50 R C 2.531 178.808 176.300 -0.038 0.000 1.131 50 R CA 1.883 57.967 56.100 -0.027 0.000 0.960 50 R CB -0.507 29.770 30.300 -0.039 0.000 0.856 50 R HN 0.427 nan 8.270 nan 0.000 0.436 51 R N -0.561 119.906 120.500 -0.055 0.000 2.148 51 R HA 0.013 4.353 4.340 0.000 0.000 0.227 51 R C 1.100 177.381 176.300 -0.032 0.000 1.103 51 R CA 1.662 57.739 56.100 -0.037 0.000 0.983 51 R CB -0.105 30.177 30.300 -0.030 0.000 0.874 51 R HN 0.138 nan 8.270 nan 0.000 0.451 52 S N -0.719 114.954 115.700 -0.045 0.000 2.603 52 S HA 0.150 4.620 4.470 0.000 0.000 0.220 52 S C 0.927 175.514 174.600 -0.021 0.000 0.967 52 S CA 0.632 58.811 58.200 -0.036 0.000 0.920 52 S CB 0.844 64.006 63.200 -0.063 0.000 0.773 52 S HN 0.716 nan 8.310 nan 0.000 0.529 53 G N 1.294 110.085 108.800 -0.015 0.000 2.159 53 G HA2 -0.257 3.704 3.960 0.000 0.000 0.227 53 G HA3 -0.257 3.704 3.960 0.000 0.000 0.227 53 G C -0.019 174.880 174.900 -0.001 0.000 0.986 53 G CA -0.443 44.647 45.100 -0.017 0.000 0.651 53 G HN 0.468 nan 8.290 nan 0.000 0.523 54 F N 1.794 121.660 119.950 -0.140 0.000 2.578 54 F HA 0.489 5.016 4.527 0.001 0.000 0.381 54 F C 1.255 176.975 175.800 -0.133 0.000 1.069 54 F CA -0.032 57.875 58.000 -0.155 0.000 1.231 54 F CB 0.785 39.660 39.000 -0.207 0.000 1.086 54 F HN -0.074 nan 8.300 nan 0.000 0.564 55 K N 4.597 124.526 120.400 -0.785 0.000 2.355 55 K HA 0.234 4.554 4.320 0.000 0.000 0.198 55 K C 0.990 177.073 176.600 -0.862 0.000 1.039 55 K CA 0.441 56.354 56.287 -0.624 0.000 1.075 55 K CB 0.103 32.382 32.500 -0.369 0.000 0.870 55 K HN 0.748 nan 8.250 nan 0.000 0.540 56 G N 1.582 109.303 108.800 -1.798 0.000 2.570 56 G HA2 0.096 4.056 3.960 0.000 0.000 0.276 56 G HA3 0.096 4.056 3.960 0.000 0.000 0.276 56 G C -0.180 174.421 174.900 -0.498 0.000 1.346 56 G CA -0.418 44.022 45.100 -1.100 0.000 1.034 56 G HN -0.082 nan 8.290 nan 0.000 0.512 57 K N -0.292 120.014 120.400 -0.158 0.000 2.174 57 K HA 0.379 4.699 4.320 0.000 0.000 0.275 57 K C -0.475 176.001 176.600 -0.207 0.000 1.015 57 K CA -0.158 55.959 56.287 -0.282 0.000 0.933 57 K CB 1.878 34.089 32.500 -0.482 0.000 1.025 57 K HN 0.274 nan 8.250 nan 0.000 0.463 58 I N 3.805 124.155 120.570 -0.367 0.000 2.411 58 I HA 0.224 4.394 4.170 0.000 0.000 0.284 58 I C -0.799 175.059 176.117 -0.431 0.000 1.012 58 I CA -0.836 60.319 61.300 -0.241 0.000 1.119 58 I CB 0.658 38.603 38.000 -0.092 0.000 1.261 58 I HN 0.384 nan 8.210 nan 0.000 0.448 59 Y N 3.730 123.954 120.300 -0.127 0.000 2.534 59 Y HA 0.813 5.363 4.550 -0.000 0.000 0.329 59 Y C 0.753 176.592 175.900 -0.101 0.000 1.154 59 Y CA -0.959 56.953 58.100 -0.313 0.000 1.192 59 Y CB 1.973 40.012 38.460 -0.702 0.000 1.275 59 Y HN 0.480 nan 8.280 nan 0.000 0.491 60 G N -0.026 108.856 108.800 0.136 0.000 2.612 60 G HA2 0.486 4.446 3.960 0.000 0.000 0.298 60 G HA3 0.486 4.446 3.960 0.000 0.000 0.298 60 G C -2.630 172.471 174.900 0.335 0.000 1.336 60 G CA -0.661 44.559 45.100 0.201 0.000 0.953 60 G HN 0.466 nan 8.290 nan 0.000 0.482 61 Y N 1.273 121.676 120.300 0.172 0.000 2.386 61 Y HA 0.666 5.215 4.550 -0.001 0.000 0.334 61 Y C -1.556 174.411 175.900 0.111 0.000 1.002 61 Y CA -1.167 57.029 58.100 0.159 0.000 1.068 61 Y CB 2.307 40.857 38.460 0.149 0.000 1.203 61 Y HN 0.538 nan 8.280 nan 0.000 0.443 62 D N 5.574 125.567 120.400 -0.678 0.000 2.837 62 D HA 0.191 4.832 4.640 0.000 0.000 0.220 62 D C 0.576 176.570 176.300 -0.510 0.000 1.236 62 D CA -0.373 53.312 54.000 -0.525 0.000 0.838 62 D CB 1.764 42.458 40.800 -0.176 0.000 1.647 62 D HN 0.756 nan 8.370 nan 0.000 0.486 63 I N 0.040 120.393 120.570 -0.363 0.000 2.928 63 I HA 0.113 4.283 4.170 0.000 0.000 0.266 63 I C 0.626 176.685 176.117 -0.097 0.000 1.234 63 I CA 0.204 61.390 61.300 -0.190 0.000 1.483 63 I CB -0.127 37.817 38.000 -0.092 0.000 1.097 63 I HN -0.012 nan 8.210 nan 0.000 0.455 64 N N 3.009 121.657 118.700 -0.087 0.000 2.414 64 N HA 0.220 4.960 4.740 0.000 0.000 0.256 64 N C -1.506 173.986 175.510 -0.031 0.000 1.029 64 N CA -2.682 50.345 53.050 -0.040 0.000 0.948 64 N CB 1.138 39.612 38.487 -0.021 0.000 1.102 64 N HN -0.010 nan 8.380 nan 0.000 0.496 65 P HA -0.159 nan 4.420 nan 0.000 0.218 65 P C 0.775 178.078 177.300 0.006 0.000 1.148 65 P CA 0.992 64.092 63.100 0.001 0.000 0.822 65 P CB 0.587 32.291 31.700 0.007 0.000 0.784 66 E N 0.614 120.816 120.200 0.004 0.000 2.106 66 E HA -0.107 4.243 4.350 0.000 0.000 0.192 66 E C 2.132 178.736 176.600 0.007 0.000 0.984 66 E CA 1.423 57.827 56.400 0.007 0.000 0.806 66 E CB -0.940 28.764 29.700 0.007 0.000 0.750 66 E HN 0.074 nan 8.360 nan 0.000 0.458 67 S N 0.248 115.952 115.700 0.005 0.000 2.370 67 S HA -0.127 4.343 4.470 0.000 0.000 0.226 67 S C 1.794 176.402 174.600 0.014 0.000 1.033 67 S CA 1.169 59.375 58.200 0.010 0.000 1.011 67 S CB -0.233 62.971 63.200 0.007 0.000 0.852 67 S HN 0.273 nan 8.310 nan 0.000 0.457 68 I N 1.352 121.931 120.570 0.014 0.000 2.163 68 I HA -0.104 4.066 4.170 0.000 0.000 0.240 68 I C 2.703 178.838 176.117 0.030 0.000 1.081 68 I CA 1.227 62.546 61.300 0.032 0.000 1.353 68 I CB -1.672 36.355 38.000 0.046 0.000 1.054 68 I HN 0.315 nan 8.210 nan 0.000 0.407 69 S N 0.625 116.339 115.700 0.024 0.000 2.359 69 S HA -0.276 4.194 4.470 0.000 0.000 0.224 69 S C 2.137 176.743 174.600 0.011 0.000 1.035 69 S CA 2.028 60.240 58.200 0.020 0.000 1.018 69 S CB -0.119 63.091 63.200 0.016 0.000 0.876 69 S HN 0.312 nan 8.310 nan 0.000 0.448 70 K N 0.805 121.208 120.400 0.005 0.000 2.057 70 K HA 0.099 4.419 4.320 0.000 0.000 0.207 70 K C 2.158 178.754 176.600 -0.006 0.000 1.049 70 K CA 1.300 57.583 56.287 -0.006 0.000 0.931 70 K CB -0.646 31.847 32.500 -0.012 0.000 0.714 70 K HN 0.398 nan 8.250 nan 0.000 0.440 71 A N -0.045 122.776 122.820 0.002 0.000 1.972 71 A HA -0.092 4.229 4.320 0.000 0.000 0.219 71 A C 2.219 179.801 177.584 -0.002 0.000 1.169 71 A CA 1.571 53.609 52.037 0.001 0.000 0.635 71 A CB -0.534 18.474 19.000 0.013 0.000 0.810 71 A HN 0.143 nan 8.150 nan 0.000 0.446 72 V N 0.542 120.459 119.914 0.005 0.000 2.323 72 V HA -0.203 3.917 4.120 0.000 0.000 0.244 72 V C 2.120 178.212 176.094 -0.003 0.000 1.041 72 V CA 2.174 64.476 62.300 0.004 0.000 1.025 72 V CB -0.762 31.071 31.823 0.018 0.000 0.656 72 V HN 0.487 nan 8.190 nan 0.000 0.451 73 D N 0.330 120.729 120.400 -0.002 0.000 2.149 73 D HA -0.133 4.507 4.640 0.000 0.000 0.198 73 D C 1.829 178.122 176.300 -0.012 0.000 0.990 73 D CA 1.282 55.279 54.000 -0.006 0.000 0.839 73 D CB -0.168 40.628 40.800 -0.006 0.000 0.948 73 D HN 0.363 nan 8.370 nan 0.000 0.460 74 L N -0.573 120.640 121.223 -0.016 0.000 2.591 74 L HA 0.192 4.532 4.340 0.000 0.000 0.228 74 L C 1.367 178.224 176.870 -0.022 0.000 1.133 74 L CA 0.209 55.036 54.840 -0.021 0.000 0.880 74 L CB -0.113 41.930 42.059 -0.026 0.000 1.033 74 L HN 0.059 nan 8.230 nan 0.000 0.450 75 G N 0.512 109.299 108.800 -0.021 0.000 2.198 75 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 75 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 75 G C 0.759 175.639 174.900 -0.033 0.000 1.025 75 G CA 0.602 45.686 45.100 -0.027 0.000 0.769 75 G HN 0.421 nan 8.290 nan 0.000 0.507 76 I N -0.067 120.486 120.570 -0.028 0.000 2.400 76 I HA 0.195 4.365 4.170 0.000 0.000 0.248 76 I C 1.694 177.789 176.117 -0.036 0.000 1.109 76 I CA 1.269 62.551 61.300 -0.030 0.000 1.425 76 I CB -0.102 37.886 38.000 -0.020 0.000 1.094 76 I HN 0.516 nan 8.210 nan 0.000 0.425 77 I N -3.535 117.015 120.570 -0.034 0.000 2.846 77 I HA 0.389 4.559 4.170 0.000 0.000 0.307 77 I C 0.011 176.086 176.117 -0.071 0.000 1.053 77 I CA -0.751 60.516 61.300 -0.054 0.000 1.050 77 I CB 1.840 39.825 38.000 -0.024 0.000 1.239 77 I HN -0.177 nan 8.210 nan 0.000 0.439 78 D N 1.696 122.016 120.400 -0.134 0.000 2.162 78 D HA 0.080 4.720 4.640 0.000 0.000 0.205 78 D C -0.005 176.271 176.300 -0.040 0.000 0.964 78 D CA 1.433 55.360 54.000 -0.121 0.000 0.847 78 D CB 0.431 41.092 40.800 -0.232 0.000 0.988 78 D HN 0.651 nan 8.370 nan 0.000 0.480 79 E N -1.397 118.792 120.200 -0.018 0.000 2.407 79 E HA 0.617 4.968 4.350 0.000 0.000 0.279 79 E C -0.608 176.028 176.600 0.059 0.000 1.012 79 E CA -0.784 55.660 56.400 0.073 0.000 0.800 79 E CB 2.654 32.448 29.700 0.157 0.000 1.276 79 E HN 0.074 nan 8.360 nan 0.000 0.452 80 G N -0.189 108.710 108.800 0.165 0.000 2.687 80 G HA2 0.668 4.628 3.960 0.000 0.000 0.291 80 G HA3 0.668 4.628 3.960 0.000 0.000 0.291 80 G C -1.344 173.774 174.900 0.364 0.000 1.420 80 G CA -0.219 45.034 45.100 0.254 0.000 0.796 80 G HN 0.382 nan 8.290 nan 0.000 0.485 81 T N -2.413 112.358 114.554 0.362 0.000 2.802 81 T HA 0.551 4.901 4.350 0.000 0.000 0.311 81 T C 0.615 175.450 174.700 0.225 0.000 1.405 81 T CA 0.696 62.960 62.100 0.273 0.000 1.016 81 T CB 1.400 70.416 68.868 0.247 0.000 1.352 81 T HN 1.315 nan 8.240 nan 0.000 0.498 82 T N -0.530 114.116 114.554 0.153 0.000 3.044 82 T HA 0.368 4.718 4.350 0.000 0.000 0.260 82 T C 0.199 175.046 174.700 0.245 0.000 1.019 82 T CA -0.239 61.910 62.100 0.082 0.000 0.921 82 T CB 0.112 68.991 68.868 0.019 0.000 1.053 82 T HN 0.334 nan 8.240 nan 0.000 0.533 83 S N 1.723 117.580 115.700 0.261 0.000 2.520 83 S HA 0.415 4.885 4.470 0.000 0.000 0.324 83 S C 0.908 175.562 174.600 0.091 0.000 1.069 83 S CA -0.727 57.573 58.200 0.168 0.000 1.121 83 S CB 1.039 64.267 63.200 0.045 0.000 0.971 83 S HN 0.294 nan 8.310 nan 0.000 0.463 84 I N 4.294 124.868 120.570 0.006 0.000 2.236 84 I HA -0.271 3.899 4.170 0.000 0.000 0.249 84 I C 2.167 178.113 176.117 -0.286 0.000 1.102 84 I CA 1.834 62.873 61.300 -0.436 0.000 1.365 84 I CB -0.418 37.346 38.000 -0.393 0.000 1.051 84 I HN 0.713 nan 8.210 nan 0.000 0.420 85 A N -0.269 122.449 122.820 -0.171 0.000 1.969 85 A HA -0.232 4.088 4.320 0.000 0.000 0.218 85 A C 2.401 179.863 177.584 -0.203 0.000 1.169 85 A CA 1.635 53.576 52.037 -0.161 0.000 0.635 85 A CB -0.679 18.253 19.000 -0.115 0.000 0.810 85 A HN 0.462 nan 8.150 nan 0.000 0.445 86 K N 0.239 120.507 120.400 -0.220 0.000 2.504 86 K HA 0.019 4.339 4.320 0.000 0.000 0.195 86 K C 1.373 177.598 176.600 -0.625 0.000 1.036 86 K CA 0.759 56.848 56.287 -0.330 0.000 0.984 86 K CB -0.163 32.185 32.500 -0.254 0.000 0.788 86 K HN 0.312 nan 8.250 nan 0.000 0.488 87 V N 0.982 120.587 119.914 -0.515 0.000 2.626 87 V HA -0.185 3.936 4.120 0.000 0.000 0.252 87 V C 2.107 177.934 176.094 -0.445 0.000 1.067 87 V CA 1.616 63.576 62.300 -0.567 0.000 1.081 87 V CB -0.335 31.336 31.823 -0.254 0.000 0.686 87 V HN 0.421 nan 8.190 nan 0.000 0.468 88 E N 0.328 120.340 120.200 -0.313 0.000 2.160 88 E HA -0.277 4.073 4.350 0.000 0.000 0.195 88 E C 1.636 178.111 176.600 -0.208 0.000 0.991 88 E CA 1.500 57.785 56.400 -0.192 0.000 0.810 88 E CB -0.031 29.583 29.700 -0.143 0.000 0.742 88 E HN 0.641 nan 8.360 nan 0.000 0.466 89 D N -0.406 119.782 120.400 -0.354 0.000 2.263 89 D HA -0.153 4.487 4.640 0.000 0.000 0.208 89 D C 1.006 177.197 176.300 -0.181 0.000 0.971 89 D CA 0.729 54.556 54.000 -0.288 0.000 0.867 89 D CB -0.149 40.427 40.800 -0.374 0.000 0.929 89 D HN 0.286 nan 8.370 nan 0.000 0.492 90 F N 0.602 120.380 119.950 -0.287 0.000 2.789 90 F HA 0.156 4.682 4.527 -0.001 0.000 0.300 90 F C 0.924 176.640 175.800 -0.140 0.000 1.132 90 F CA -0.599 57.109 58.000 -0.487 0.000 1.404 90 F CB -0.810 37.741 39.000 -0.749 0.000 1.114 90 F HN -0.309 nan 8.300 nan 0.000 0.584 91 S N 0.709 116.459 115.700 0.084 0.000 3.447 91 S HA -0.153 4.317 4.470 0.000 0.000 0.371 91 S C -2.528 172.163 174.600 0.152 0.000 0.951 91 S CA -0.310 57.946 58.200 0.093 0.000 1.269 91 S CB -1.661 61.593 63.200 0.089 0.000 0.919 91 S HN 0.093 nan 8.310 nan 0.000 0.516 92 P HA 0.245 nan 4.420 nan 0.000 0.271 92 P C 0.351 177.736 177.300 0.141 0.000 1.226 92 P CA -0.269 62.945 63.100 0.191 0.000 0.765 92 P CB 0.587 32.394 31.700 0.179 0.000 0.835 93 D N 1.414 121.917 120.400 0.172 0.000 2.417 93 D HA 0.102 4.742 4.640 0.000 0.000 0.207 93 D C -0.442 175.977 176.300 0.199 0.000 1.075 93 D CA 0.157 54.247 54.000 0.151 0.000 0.851 93 D CB -0.140 40.749 40.800 0.149 0.000 0.976 93 D HN 0.248 nan 8.370 nan 0.000 0.505 94 F N 1.000 120.967 119.950 0.028 0.000 2.579 94 F HA 0.508 5.036 4.527 0.001 0.000 0.325 94 F C -1.122 174.669 175.800 -0.014 0.000 1.162 94 F CA -0.901 57.088 58.000 -0.019 0.000 0.946 94 F CB 1.527 40.495 39.000 -0.053 0.000 1.211 94 F HN -0.277 nan 8.300 nan 0.000 0.447 98 S N -0.634 115.101 115.700 0.057 0.000 2.846 98 S HA 0.168 4.638 4.470 0.000 0.000 0.249 98 S C 0.416 175.157 174.600 0.235 0.000 1.028 98 S CA -0.276 58.029 58.200 0.175 0.000 1.043 98 S CB 0.706 63.989 63.200 0.138 0.000 0.990 98 S HN 0.681 nan 8.310 nan 0.000 0.564 99 S N 1.733 117.628 115.700 0.325 0.000 2.694 99 S HA 0.624 5.095 4.470 0.000 0.000 0.278 99 S C -3.092 171.634 174.600 0.210 0.000 1.152 99 S CA -1.561 56.788 58.200 0.249 0.000 1.010 99 S CB -0.506 62.836 63.200 0.236 0.000 1.104 99 S HN -0.053 nan 8.310 nan 0.000 0.547 100 P HA 0.145 nan 4.420 nan 0.000 0.265 100 P C 0.914 177.917 177.300 -0.495 0.000 1.193 100 P CA -0.223 62.774 63.100 -0.170 0.000 0.765 100 P CB 0.345 31.968 31.700 -0.129 0.000 0.823 101 V N 4.525 123.967 119.914 -0.788 0.000 2.317 101 V HA -0.317 3.803 4.120 0.000 0.000 0.251 101 V C 2.388 177.987 176.094 -0.825 0.000 1.065 101 V CA 2.477 63.969 62.300 -1.347 0.000 1.049 101 V CB -1.174 30.187 31.823 -0.771 0.000 0.651 101 V HN 0.687 nan 8.190 nan 0.000 0.450 102 R N 1.482 121.725 120.500 -0.428 0.000 2.200 102 R HA -0.175 4.165 4.340 0.000 0.000 0.234 102 R C 1.877 178.094 176.300 -0.137 0.000 1.127 102 R CA 1.866 57.828 56.100 -0.228 0.000 0.989 102 R CB -1.093 29.114 30.300 -0.155 0.000 0.869 102 R HN 0.651 nan 8.270 nan 0.000 0.459 103 T N -2.983 111.499 114.554 -0.120 0.000 3.065 103 T HA 0.104 4.455 4.350 0.000 0.000 0.252 103 T C 1.369 176.196 174.700 0.213 0.000 1.099 103 T CA -0.259 61.873 62.100 0.053 0.000 1.063 103 T CB -0.131 68.797 68.868 0.101 0.000 0.948 103 T HN 0.064 nan 8.240 nan 0.000 0.506 104 F N 2.814 122.746 119.950 -0.030 0.000 2.069 104 F HA 0.099 4.627 4.527 0.003 0.000 0.298 104 F C 2.628 178.385 175.800 -0.072 0.000 1.113 104 F CA 0.644 58.613 58.000 -0.051 0.000 1.214 104 F CB -0.961 37.988 39.000 -0.084 0.000 0.978 104 F HN 0.208 nan 8.300 nan 0.000 0.474 105 R N 0.064 120.641 120.500 0.129 0.000 2.080 105 R HA -0.191 4.149 4.340 0.000 0.000 0.236 105 R C 2.212 178.533 176.300 0.034 0.000 1.137 105 R CA 1.582 57.704 56.100 0.037 0.000 0.943 105 R CB -0.708 29.600 30.300 0.013 0.000 0.846 105 R HN 0.291 nan 8.270 nan 0.000 0.431 106 E N 1.546 121.775 120.200 0.049 0.000 2.051 106 E HA -0.200 4.150 4.350 0.000 0.000 0.192 106 E C 1.960 178.589 176.600 0.048 0.000 0.991 106 E CA 1.409 57.835 56.400 0.044 0.000 0.799 106 E CB -0.079 29.648 29.700 0.046 0.000 0.748 106 E HN 0.349 nan 8.360 nan 0.000 0.449 107 I N 1.195 121.810 120.570 0.075 0.000 2.226 107 I HA -0.244 3.926 4.170 0.000 0.000 0.245 107 I C 2.748 178.866 176.117 0.003 0.000 1.100 107 I CA 1.073 62.408 61.300 0.058 0.000 1.374 107 I CB -0.443 37.627 38.000 0.117 0.000 1.057 107 I HN 0.111 nan 8.210 nan 0.000 0.413 108 A N 0.890 123.704 122.820 -0.011 0.000 1.940 108 A HA -0.232 4.089 4.320 0.000 0.000 0.219 108 A C 2.323 179.898 177.584 -0.015 0.000 1.176 108 A CA 1.661 53.666 52.037 -0.054 0.000 0.631 108 A CB -0.456 18.474 19.000 -0.116 0.000 0.814 108 A HN 0.334 nan 8.150 nan 0.000 0.446 109 K N -0.426 119.986 120.400 0.020 0.000 2.057 109 K HA -0.128 4.192 4.320 0.000 0.000 0.207 109 K C 1.990 178.694 176.600 0.174 0.000 1.049 109 K CA 1.326 57.665 56.287 0.087 0.000 0.931 109 K CB -0.126 32.426 32.500 0.088 0.000 0.714 109 K HN 0.238 nan 8.250 nan 0.000 0.440 110 K N 1.102 121.548 120.400 0.077 0.000 2.057 110 K HA -0.066 4.254 4.320 0.000 0.000 0.206 110 K C 2.147 178.791 176.600 0.072 0.000 1.050 110 K CA 1.061 57.372 56.287 0.041 0.000 0.935 110 K CB -0.393 32.072 32.500 -0.058 0.000 0.715 110 K HN 0.183 nan 8.250 nan 0.000 0.439 111 L N 1.777 123.006 121.223 0.010 0.000 2.191 111 L HA -0.167 4.173 4.340 0.000 0.000 0.212 111 L C 2.528 179.407 176.870 0.015 0.000 1.103 111 L CA 1.346 56.177 54.840 -0.015 0.000 0.769 111 L CB -0.735 41.294 42.059 -0.050 0.000 0.908 111 L HN 0.225 nan 8.230 nan 0.000 0.438 112 S N -0.753 114.965 115.700 0.031 0.000 2.399 112 S HA -0.212 4.258 4.470 0.000 0.000 0.231 112 S C 1.786 176.329 174.600 -0.095 0.000 1.022 112 S CA 1.028 59.192 58.200 -0.060 0.000 0.983 112 S CB -0.574 62.543 63.200 -0.139 0.000 0.803 112 S HN 0.440 nan 8.310 nan 0.000 0.480 113 Y N 0.998 121.267 120.300 -0.052 0.000 2.448 113 Y HA 0.412 4.963 4.550 0.001 0.000 0.289 113 Y C 2.095 177.963 175.900 -0.054 0.000 1.114 113 Y CA -0.109 57.962 58.100 -0.048 0.000 1.235 113 Y CB -0.254 38.176 38.460 -0.049 0.000 1.045 113 Y HN 0.262 nan 8.280 nan 0.000 0.554 114 I N -0.704 119.924 120.570 0.096 0.000 2.494 114 I HA -0.081 4.089 4.170 0.000 0.000 0.250 114 I C 0.444 176.558 176.117 -0.005 0.000 1.112 114 I CA 0.388 61.696 61.300 0.014 0.000 1.438 114 I CB -0.090 37.886 38.000 -0.040 0.000 1.111 114 I HN -0.090 nan 8.210 nan 0.000 0.431 115 L N 1.027 122.245 121.223 -0.008 0.000 2.397 115 L HA 0.139 4.479 4.340 0.000 0.000 0.271 115 L C 0.784 177.649 176.870 -0.008 0.000 1.148 115 L CA -0.074 54.762 54.840 -0.007 0.000 0.825 115 L CB 0.906 42.958 42.059 -0.013 0.000 1.117 115 L HN 0.134 nan 8.230 nan 0.000 0.456 116 S N 0.975 116.677 115.700 0.003 0.000 2.576 116 S HA -0.024 4.446 4.470 0.000 0.000 0.272 116 S C 1.145 175.743 174.600 -0.004 0.000 1.352 116 S CA -0.381 57.820 58.200 0.002 0.000 1.021 116 S CB 0.814 64.023 63.200 0.014 0.000 0.887 116 S HN 0.662 nan 8.310 nan 0.000 0.542 117 E N 1.255 121.450 120.200 -0.009 0.000 2.204 117 E HA -0.123 4.227 4.350 0.000 0.000 0.194 117 E C 1.258 177.857 176.600 -0.002 0.000 0.989 117 E CA 1.103 57.495 56.400 -0.012 0.000 0.824 117 E CB -0.253 29.437 29.700 -0.016 0.000 0.756 117 E HN 0.848 nan 8.360 nan 0.000 0.477 118 D N -0.340 120.064 120.400 0.007 0.000 2.349 118 D HA 0.023 4.663 4.640 0.000 0.000 0.224 118 D C 0.537 176.852 176.300 0.024 0.000 1.029 118 D CA 0.040 54.050 54.000 0.015 0.000 0.879 118 D CB -0.194 40.618 40.800 0.021 0.000 0.906 118 D HN -0.054 nan 8.370 nan 0.000 0.528 119 A N 0.036 122.868 122.820 0.019 0.000 2.346 119 A HA 0.493 4.813 4.320 0.000 0.000 0.252 119 A C 0.216 177.797 177.584 -0.004 0.000 1.089 119 A CA -0.170 51.881 52.037 0.024 0.000 0.797 119 A CB 0.429 19.439 19.000 0.017 0.000 1.047 119 A HN 0.139 nan 8.150 nan 0.000 0.494 120 T N 0.607 115.143 114.554 -0.031 0.000 2.807 120 T HA 0.540 4.891 4.350 0.000 0.000 0.279 120 T C -0.840 173.686 174.700 -0.291 0.000 0.993 120 T CA -0.259 61.765 62.100 -0.127 0.000 0.970 120 T CB 1.206 70.023 68.868 -0.084 0.000 0.950 120 T HN 0.470 nan 8.240 nan 0.000 0.441 121 V N 3.995 123.763 119.914 -0.245 0.000 2.487 121 V HA 0.662 4.782 4.120 0.000 0.000 0.298 121 V C 0.041 175.944 176.094 -0.318 0.000 1.028 121 V CA -0.658 61.500 62.300 -0.236 0.000 0.860 121 V CB 1.842 33.667 31.823 0.004 0.000 0.991 121 V HN 1.070 nan 8.190 nan 0.000 0.427 122 T N 2.544 116.826 114.554 -0.453 0.000 2.831 122 T HA 0.704 5.054 4.350 0.000 0.000 0.287 122 T C -1.205 173.325 174.700 -0.282 0.000 1.070 122 T CA -0.773 61.042 62.100 -0.473 0.000 1.010 122 T CB 2.348 70.943 68.868 -0.455 0.000 1.264 122 T HN 0.842 nan 8.240 nan 0.000 0.532 123 D N -0.980 119.311 120.400 -0.182 0.000 2.610 123 D HA 0.248 4.888 4.640 0.000 0.000 0.271 123 D C -0.680 175.648 176.300 0.046 0.000 1.174 123 D CA -0.712 53.223 54.000 -0.108 0.000 0.949 123 D CB 1.805 42.550 40.800 -0.093 0.000 1.430 123 D HN 0.505 nan 8.370 nan 0.000 0.467 124 Q N -0.446 119.429 119.800 0.125 0.000 2.139 124 Q HA 0.279 4.619 4.340 0.000 0.000 0.219 124 Q C 0.638 176.740 176.000 0.169 0.000 0.805 124 Q CA -0.472 55.445 55.803 0.189 0.000 1.024 124 Q CB 1.481 30.359 28.738 0.233 0.000 1.163 124 Q HN 0.604 nan 8.270 nan 0.000 0.485 125 G N 0.374 109.311 108.800 0.228 0.000 2.321 125 G HA2 -0.040 3.921 3.960 0.000 0.000 0.237 125 G HA3 -0.040 3.921 3.960 0.000 0.000 0.237 125 G C 0.573 175.292 174.900 -0.302 0.000 1.282 125 G CA -0.135 45.006 45.100 0.069 0.000 0.886 125 G HN 0.134 nan 8.290 nan 0.000 0.528 126 S N 0.055 115.484 115.700 -0.452 0.000 2.481 126 S HA 0.003 4.473 4.470 0.000 0.000 0.231 126 S C 1.111 175.454 174.600 -0.429 0.000 0.996 126 S CA 0.861 58.591 58.200 -0.783 0.000 0.942 126 S CB -0.257 62.645 63.200 -0.497 0.000 0.768 126 S HN 0.899 nan 8.310 nan 0.000 0.520 127 V N -1.397 118.370 119.914 -0.245 0.000 2.769 127 V HA 0.664 4.784 4.120 0.000 0.000 0.312 127 V C -0.121 175.921 176.094 -0.087 0.000 1.061 127 V CA -0.951 61.329 62.300 -0.032 0.000 0.931 127 V CB 2.201 33.995 31.823 -0.048 0.000 1.010 127 V HN -0.165 nan 8.190 nan 0.000 0.433 128 K N 2.372 122.748 120.400 -0.040 0.000 3.934 128 K HA 0.606 4.926 4.320 0.000 0.000 0.239 128 K C 1.192 177.819 176.600 0.045 0.000 1.230 128 K CA 0.288 56.529 56.287 -0.076 0.000 1.588 128 K CB -0.338 32.005 32.500 -0.262 0.000 2.333 128 K HN 1.429 nan 8.250 nan 0.000 0.482 129 G N 2.873 111.739 108.800 0.109 0.000 2.594 129 G HA2 -0.345 3.615 3.960 0.000 0.000 0.297 129 G HA3 -0.345 3.615 3.960 0.000 0.000 0.297 129 G C 0.736 175.746 174.900 0.184 0.000 1.273 129 G CA 0.871 46.075 45.100 0.172 0.000 0.974 129 G HN 0.265 nan 8.290 nan 0.000 0.552 130 K N -0.199 120.333 120.400 0.221 0.000 2.218 130 K HA -0.092 4.228 4.320 0.000 0.000 0.205 130 K C 2.580 179.281 176.600 0.169 0.000 1.046 130 K CA 1.669 58.117 56.287 0.268 0.000 0.933 130 K CB -0.681 31.914 32.500 0.159 0.000 0.728 130 K HN 0.492 nan 8.250 nan 0.000 0.454 131 L N 0.996 122.267 121.223 0.080 0.000 2.013 131 L HA -0.207 4.133 4.340 0.000 0.000 0.212 131 L C 2.108 178.964 176.870 -0.023 0.000 1.073 131 L CA 1.487 56.342 54.840 0.025 0.000 0.753 131 L CB -0.513 41.560 42.059 0.024 0.000 0.890 131 L HN -0.112 nan 8.230 nan 0.000 0.432 132 V N -0.885 119.004 119.914 -0.043 0.000 2.287 132 V HA -0.350 3.770 4.120 0.000 0.000 0.248 132 V C 2.305 178.293 176.094 -0.176 0.000 1.053 132 V CA 2.202 64.453 62.300 -0.082 0.000 1.027 132 V CB -1.004 30.686 31.823 -0.222 0.000 0.646 132 V HN 0.479 nan 8.190 nan 0.000 0.447 133 Y N 0.453 120.781 120.300 0.047 0.000 2.242 133 Y HA -0.151 4.398 4.550 -0.001 0.000 0.291 133 Y C 2.489 178.377 175.900 -0.019 0.000 1.137 133 Y CA 1.306 59.420 58.100 0.024 0.000 1.181 133 Y CB -0.635 37.840 38.460 0.025 0.000 0.989 133 Y HN 0.300 nan 8.280 nan 0.000 0.527 134 D N -0.035 120.418 120.400 0.089 0.000 2.117 134 D HA -0.133 4.507 4.640 0.000 0.000 0.198 134 D C 2.215 178.458 176.300 -0.094 0.000 0.982 134 D CA 1.146 55.151 54.000 0.008 0.000 0.828 134 D CB -0.416 40.383 40.800 -0.001 0.000 0.967 134 D HN 0.298 nan 8.370 nan 0.000 0.464 135 L N 0.817 121.899 121.223 -0.234 0.000 2.141 135 L HA -0.108 4.232 4.340 0.000 0.000 0.209 135 L C 2.264 178.923 176.870 -0.352 0.000 1.094 135 L CA 0.935 55.483 54.840 -0.486 0.000 0.763 135 L CB -0.327 41.024 42.059 -1.181 0.000 0.908 135 L HN 0.016 nan 8.230 nan 0.000 0.437 136 E N 0.102 120.213 120.200 -0.148 0.000 2.106 136 E HA -0.177 4.173 4.350 0.000 0.000 0.192 136 E C 1.803 178.402 176.600 -0.003 0.000 0.984 136 E CA 0.914 57.323 56.400 0.016 0.000 0.806 136 E CB -0.081 29.673 29.700 0.090 0.000 0.750 136 E HN 0.475 nan 8.360 nan 0.000 0.458 137 N N 0.717 119.412 118.700 -0.007 0.000 2.244 137 N HA -0.087 4.653 4.740 0.000 0.000 0.183 137 N C 1.827 177.315 175.510 -0.035 0.000 1.016 137 N CA 0.886 53.932 53.050 -0.006 0.000 0.866 137 N CB 0.006 38.498 38.487 0.008 0.000 0.980 137 N HN 0.222 nan 8.380 nan 0.000 0.430 138 I N 0.103 120.634 120.570 -0.065 0.000 2.339 138 I HA -0.087 4.083 4.170 0.000 0.000 0.245 138 I C 1.576 177.644 176.117 -0.081 0.000 1.096 138 I CA 0.754 62.010 61.300 -0.073 0.000 1.408 138 I CB -0.000 37.949 38.000 -0.084 0.000 1.092 138 I HN -0.027 nan 8.210 nan 0.000 0.423 139 L N 0.093 121.264 121.223 -0.087 0.000 2.529 139 L HA 0.314 4.654 4.340 0.000 0.000 0.223 139 L C 1.344 178.202 176.870 -0.020 0.000 1.113 139 L CA 0.236 55.042 54.840 -0.056 0.000 0.861 139 L CB -0.568 41.463 42.059 -0.047 0.000 1.012 139 L HN 0.446 nan 8.230 nan 0.000 0.461 140 G N 0.735 109.529 108.800 -0.011 0.000 2.552 140 G HA2 -0.315 3.646 3.960 0.000 0.000 0.265 140 G HA3 -0.315 3.646 3.960 0.000 0.000 0.265 140 G C 0.674 175.593 174.900 0.033 0.000 1.234 140 G CA 0.017 45.120 45.100 0.005 0.000 0.944 140 G HN 0.080 nan 8.290 nan 0.000 0.568 141 K N 0.707 121.118 120.400 0.018 0.000 2.442 141 K HA -0.008 4.313 4.320 0.000 0.000 0.198 141 K C 2.558 179.167 176.600 0.015 0.000 1.044 141 K CA 1.121 57.418 56.287 0.017 0.000 0.948 141 K CB -0.188 32.314 32.500 0.005 0.000 0.762 141 K HN 0.514 nan 8.250 nan 0.000 0.472 142 R N -0.536 119.978 120.500 0.023 0.000 2.148 142 R HA -0.029 4.311 4.340 0.000 0.000 0.227 142 R C 0.690 177.003 176.300 0.022 0.000 1.103 142 R CA 0.301 56.408 56.100 0.012 0.000 0.983 142 R CB -0.067 30.237 30.300 0.008 0.000 0.874 142 R HN -0.006 nan 8.270 nan 0.000 0.451 143 F N 0.680 120.570 119.950 -0.100 0.000 2.396 143 F HA 0.261 4.789 4.527 0.002 0.000 0.343 143 F C -0.454 175.278 175.800 -0.113 0.000 1.104 143 F CA -0.693 57.234 58.000 -0.122 0.000 1.161 143 F CB 1.025 39.956 39.000 -0.115 0.000 1.146 143 F HN -0.395 nan 8.300 nan 0.000 0.522 144 V N 5.424 124.615 119.914 -1.205 0.000 2.524 144 V HA 0.486 4.606 4.120 0.000 0.000 0.297 144 V C 0.206 175.535 176.094 -1.275 0.000 1.035 144 V CA -0.836 60.932 62.300 -0.887 0.000 0.867 144 V CB 1.328 32.887 31.823 -0.441 0.000 1.004 144 V HN 0.999 nan 8.190 nan 0.000 0.426 145 G N 2.502 110.794 108.800 -0.847 0.000 2.415 145 G HA2 0.656 4.616 3.960 0.000 0.000 0.269 145 G HA3 0.656 4.616 3.960 0.000 0.000 0.269 145 G C 0.046 174.820 174.900 -0.211 0.000 1.209 145 G CA 0.221 45.067 45.100 -0.422 0.000 0.835 145 G HN 1.158 nan 8.290 nan 0.000 0.534 146 G N -0.350 108.387 108.800 -0.104 0.000 2.692 146 G HA2 0.601 4.561 3.960 0.000 0.000 0.291 146 G HA3 0.601 4.561 3.960 0.000 0.000 0.291 146 G C -1.787 173.111 174.900 -0.003 0.000 1.423 146 G CA -0.679 44.391 45.100 -0.049 0.000 0.843 146 G HN 0.905 nan 8.290 nan 0.000 0.486 147 H N 1.272 120.215 119.070 -0.211 0.000 3.224 147 H HA 0.399 4.956 4.556 0.002 0.000 0.331 147 H C -2.880 172.260 175.328 -0.314 0.000 1.002 147 H CA -1.717 54.209 56.048 -0.205 0.000 1.473 147 H CB 3.352 33.017 29.762 -0.163 0.000 1.830 147 H HN 0.388 nan 8.280 nan 0.000 0.485 148 P HA 0.115 nan 4.420 nan 0.000 0.287 148 P C -0.051 177.040 177.300 -0.348 0.000 1.281 148 P CA -0.588 62.261 63.100 -0.419 0.000 0.781 148 P CB 1.591 33.107 31.700 -0.306 0.000 0.903 149 I N 3.201 123.533 120.570 -0.396 0.000 2.213 149 I HA 0.329 4.499 4.170 0.000 0.000 0.295 149 I C 0.673 176.757 176.117 -0.055 0.000 1.172 149 I CA -0.486 60.625 61.300 -0.315 0.000 1.443 149 I CB -1.278 36.574 38.000 -0.247 0.000 1.491 149 I HN 0.347 nan 8.210 nan 0.000 0.652 150 A N 3.355 126.197 122.820 0.037 0.000 2.442 150 A HA 0.792 5.112 4.320 0.000 0.000 0.284 150 A C 0.088 177.771 177.584 0.165 0.000 1.058 150 A CA -0.323 51.771 52.037 0.096 0.000 0.738 150 A CB 1.109 20.157 19.000 0.079 0.000 1.242 150 A HN 0.564 nan 8.150 nan 0.000 0.421 151 G N -0.254 108.642 108.800 0.160 0.000 3.075 151 G HA2 0.856 4.816 3.960 0.000 0.000 0.253 151 G HA3 0.856 4.816 3.960 0.000 0.000 0.253 151 G C -0.334 174.626 174.900 0.100 0.000 1.353 151 G CA -0.161 45.046 45.100 0.179 0.000 1.051 151 G HN 1.413 nan 8.290 nan 0.000 0.553 152 T N -2.345 112.206 114.554 -0.005 0.000 2.722 152 T HA 0.360 4.710 4.350 0.000 0.000 0.314 152 T C -0.775 173.833 174.700 -0.154 0.000 1.675 152 T CA -0.351 61.623 62.100 -0.210 0.000 1.003 152 T CB 1.559 69.952 68.868 -0.792 0.000 1.602 152 T HN 0.349 nan 8.240 nan 0.000 0.496 153 E N 0.336 120.423 120.200 -0.188 0.000 2.489 153 E HA 0.337 4.687 4.350 0.000 0.000 0.204 153 E C -0.309 176.181 176.600 -0.183 0.000 1.006 153 E CA 0.007 56.344 56.400 -0.105 0.000 0.936 153 E CB 0.424 30.076 29.700 -0.079 0.000 1.002 153 E HN 0.210 nan 8.360 nan 0.000 0.488 154 K N 0.286 120.472 120.400 -0.356 0.000 2.154 154 K HA 0.430 4.751 4.320 0.000 0.000 0.264 154 K C -0.445 176.002 176.600 -0.256 0.000 1.008 154 K CA -0.123 55.926 56.287 -0.397 0.000 0.937 154 K CB 1.429 33.603 32.500 -0.542 0.000 1.002 154 K HN -0.169 nan 8.250 nan 0.000 0.469 155 S N 0.345 116.031 115.700 -0.024 0.000 2.526 155 S HA 0.844 5.314 4.470 0.000 0.000 0.293 155 S C -0.783 174.004 174.600 0.312 0.000 1.092 155 S CA -0.383 57.894 58.200 0.127 0.000 0.980 155 S CB 1.817 65.072 63.200 0.090 0.000 1.048 155 S HN 0.853 nan 8.310 nan 0.000 0.483 156 G N 0.197 109.177 108.800 0.300 0.000 2.784 156 G HA2 -0.082 3.879 3.960 0.000 0.000 0.686 156 G HA3 -0.082 3.879 3.960 0.000 0.000 0.686 156 G C 0.242 175.298 174.900 0.260 0.000 1.156 156 G CA -0.345 44.906 45.100 0.252 0.000 0.757 156 G HN 0.931 nan 8.290 nan 0.000 0.642 157 V N 1.231 121.227 119.914 0.136 0.000 2.568 157 V HA -0.126 3.994 4.120 0.000 0.000 0.253 157 V C 2.507 178.612 176.094 0.019 0.000 1.072 157 V CA 3.253 65.602 62.300 0.082 0.000 1.084 157 V CB -0.406 31.441 31.823 0.039 0.000 0.676 157 V HN 0.835 nan 8.190 nan 0.000 0.469 158 E N -0.447 119.703 120.200 -0.085 0.000 2.209 158 E HA -0.210 4.140 4.350 0.000 0.000 0.196 158 E C 1.546 177.974 176.600 -0.287 0.000 0.993 158 E CA 1.724 57.966 56.400 -0.263 0.000 0.819 158 E CB -0.371 29.036 29.700 -0.488 0.000 0.745 158 E HN 0.853 nan 8.360 nan 0.000 0.477 159 Y N 0.707 121.113 120.300 0.178 0.000 2.457 159 Y HA 0.201 4.750 4.550 -0.001 0.000 0.263 159 Y C 0.625 176.717 175.900 0.321 0.000 1.164 159 Y CA -0.352 57.899 58.100 0.252 0.000 1.274 159 Y CB -0.315 38.308 38.460 0.273 0.000 1.097 159 Y HN -0.109 nan 8.280 nan 0.000 0.523 160 S N 0.948 116.766 115.700 0.196 0.000 2.563 160 S HA 0.290 4.760 4.470 0.000 0.000 0.284 160 S C -0.329 174.204 174.600 -0.111 0.000 1.331 160 S CA -0.392 57.688 58.200 -0.200 0.000 1.047 160 S CB 0.639 63.727 63.200 -0.187 0.000 0.859 160 S HN 0.276 nan 8.310 nan 0.000 0.514 161 L N 1.476 122.558 121.223 -0.235 0.000 2.333 161 L HA 0.438 4.778 4.340 0.000 0.000 0.269 161 L C 0.383 177.191 176.870 -0.103 0.000 1.010 161 L CA -0.929 53.854 54.840 -0.095 0.000 0.818 161 L CB 1.621 43.655 42.059 -0.042 0.000 1.306 161 L HN 0.849 nan 8.230 nan 0.000 0.430 162 D N -1.159 119.212 120.400 -0.048 0.000 2.339 162 D HA -0.063 4.577 4.640 0.000 0.000 0.217 162 D C 0.551 176.845 176.300 -0.009 0.000 1.050 162 D CA 0.092 54.073 54.000 -0.031 0.000 0.856 162 D CB -0.055 40.732 40.800 -0.022 0.000 0.922 162 D HN 0.548 nan 8.370 nan 0.000 0.518 163 N N 0.160 118.847 118.700 -0.021 0.000 2.307 163 N HA 0.005 4.745 4.740 0.000 0.000 0.248 163 N C 0.983 176.472 175.510 -0.036 0.000 1.322 163 N CA -0.373 52.680 53.050 0.006 0.000 0.861 163 N CB -0.326 38.170 38.487 0.015 0.000 1.303 163 N HN 0.082 nan 8.380 nan 0.000 0.498 164 L N 0.595 121.718 121.223 -0.167 0.000 2.081 164 L HA -0.062 4.278 4.340 0.000 0.000 0.212 164 L C 0.982 177.664 176.870 -0.313 0.000 1.080 164 L CA 1.895 56.546 54.840 -0.315 0.000 0.754 164 L CB -0.580 41.109 42.059 -0.617 0.000 0.893 164 L HN 0.180 nan 8.230 nan 0.000 0.433 165 Y N -1.071 119.307 120.300 0.130 0.000 2.511 165 Y HA 0.216 4.766 4.550 -0.001 0.000 0.279 165 Y C 0.928 176.887 175.900 0.099 0.000 1.157 165 Y CA -0.465 57.718 58.100 0.138 0.000 1.300 165 Y CB -0.551 38.067 38.460 0.263 0.000 1.052 165 Y HN 0.135 nan 8.280 nan 0.000 0.529 166 E N 1.249 121.553 120.200 0.173 0.000 2.614 166 E HA 0.177 4.527 4.350 0.000 0.000 0.245 166 E C 1.312 177.967 176.600 0.091 0.000 1.039 166 E CA 0.850 57.322 56.400 0.120 0.000 0.948 166 E CB -0.339 29.406 29.700 0.076 0.000 0.937 166 E HN 0.536 nan 8.360 nan 0.000 0.498 167 G N 4.049 112.901 108.800 0.087 0.000 2.168 167 G HA2 -0.273 3.687 3.960 0.000 0.000 0.263 167 G HA3 -0.273 3.687 3.960 0.000 0.000 0.263 167 G C 0.007 174.939 174.900 0.054 0.000 0.977 167 G CA 0.498 45.633 45.100 0.059 0.000 0.659 167 G HN 0.440 nan 8.290 nan 0.000 0.533 168 K N 0.659 121.103 120.400 0.074 0.000 2.110 168 K HA 0.437 4.757 4.320 0.000 0.000 0.263 168 K C 0.739 177.347 176.600 0.013 0.000 0.975 168 K CA -0.527 55.791 56.287 0.052 0.000 0.895 168 K CB 1.170 33.718 32.500 0.080 0.000 1.060 168 K HN 0.321 nan 8.250 nan 0.000 0.448 169 K N 0.854 121.241 120.400 -0.021 0.000 2.237 169 K HA 0.292 4.612 4.320 0.000 0.000 0.270 169 K C -0.294 176.205 176.600 -0.168 0.000 1.015 169 K CA -0.500 55.750 56.287 -0.061 0.000 0.949 169 K CB 0.799 33.286 32.500 -0.021 0.000 0.976 169 K HN 0.150 nan 8.250 nan 0.000 0.472 170 V N 4.194 123.972 119.914 -0.226 0.000 2.525 170 V HA 0.249 4.369 4.120 0.000 0.000 0.299 170 V C -0.585 175.348 176.094 -0.269 0.000 1.034 170 V CA -0.938 61.105 62.300 -0.429 0.000 0.863 170 V CB 1.587 32.958 31.823 -0.753 0.000 0.999 170 V HN 0.573 nan 8.190 nan 0.000 0.423 171 I N 5.973 126.409 120.570 -0.223 0.000 2.307 171 I HA 0.424 4.594 4.170 0.000 0.000 0.289 171 I C -0.059 176.061 176.117 0.005 0.000 1.021 171 I CA -0.286 61.005 61.300 -0.014 0.000 1.224 171 I CB 1.091 39.184 38.000 0.156 0.000 1.376 171 I HN 0.382 nan 8.210 nan 0.000 0.470 172 L N 5.868 127.156 121.223 0.108 0.000 2.325 172 L HA 0.482 4.822 4.340 0.000 0.000 0.279 172 L C 0.553 177.492 176.870 0.114 0.000 1.054 172 L CA -0.496 54.410 54.840 0.110 0.000 0.804 172 L CB 1.776 43.972 42.059 0.229 0.000 1.200 172 L HN 0.631 nan 8.230 nan 0.000 0.436 173 T N -0.664 113.882 114.554 -0.013 0.000 3.331 173 T HA 0.378 4.728 4.350 0.000 0.000 0.381 173 T C -2.288 172.346 174.700 -0.109 0.000 1.656 173 T CA -1.713 60.372 62.100 -0.025 0.000 1.453 173 T CB 0.378 69.224 68.868 -0.037 0.000 1.066 173 T HN 0.276 nan 8.240 nan 0.000 0.655 174 P HA 0.323 nan 4.420 nan 0.000 0.274 174 P C 0.116 177.352 177.300 -0.107 0.000 1.231 174 P CA 0.029 63.010 63.100 -0.199 0.000 0.790 174 P CB 1.296 32.784 31.700 -0.354 0.000 0.951 175 T N -2.401 112.110 114.554 -0.072 0.000 2.773 175 T HA 0.350 4.700 4.350 0.000 0.000 0.278 175 T C 1.269 175.983 174.700 0.023 0.000 1.011 175 T CA -0.741 61.371 62.100 0.021 0.000 1.014 175 T CB 1.161 70.076 68.868 0.080 0.000 1.293 175 T HN 0.425 nan 8.240 nan 0.000 0.554 176 K N 0.282 120.723 120.400 0.068 0.000 2.283 176 K HA 0.020 4.340 4.320 0.000 0.000 0.202 176 K C 1.625 178.244 176.600 0.032 0.000 1.048 176 K CA 0.917 57.229 56.287 0.042 0.000 0.948 176 K CB -0.169 32.362 32.500 0.051 0.000 0.742 176 K HN 0.448 nan 8.250 nan 0.000 0.458 177 K N 1.104 121.534 120.400 0.049 0.000 2.426 177 K HA 0.069 4.389 4.320 0.000 0.000 0.193 177 K C -0.131 176.478 176.600 0.014 0.000 1.028 177 K CA 0.175 56.485 56.287 0.038 0.000 1.047 177 K CB 0.345 32.884 32.500 0.064 0.000 0.821 177 K HN 0.125 nan 8.250 nan 0.000 0.513 178 T N 2.046 116.594 114.554 -0.010 0.000 2.928 178 T HA -0.049 4.301 4.350 0.000 0.000 0.305 178 T C -0.167 174.508 174.700 -0.042 0.000 1.035 178 T CA 0.034 62.108 62.100 -0.044 0.000 1.145 178 T CB 0.666 69.476 68.868 -0.098 0.000 0.963 178 T HN 0.081 nan 8.240 nan 0.000 0.545 179 D N 1.937 122.313 120.400 -0.040 0.000 2.339 179 D HA 0.125 4.765 4.640 0.000 0.000 0.256 179 D C 1.178 177.457 176.300 -0.036 0.000 1.214 179 D CA -0.126 53.857 54.000 -0.028 0.000 0.877 179 D CB 0.661 41.450 40.800 -0.019 0.000 1.111 179 D HN 0.357 nan 8.370 nan 0.000 0.478 180 K N 2.671 123.055 120.400 -0.027 0.000 2.089 180 K HA -0.191 4.129 4.320 0.000 0.000 0.210 180 K C 1.611 178.208 176.600 -0.004 0.000 1.048 180 K CA 1.084 57.358 56.287 -0.022 0.000 0.926 180 K CB 0.073 32.568 32.500 -0.007 0.000 0.714 180 K HN 0.375 nan 8.250 nan 0.000 0.448 181 K N 0.771 121.173 120.400 0.003 0.000 2.057 181 K HA -0.107 4.213 4.320 0.000 0.000 0.207 181 K C 2.083 178.695 176.600 0.020 0.000 1.049 181 K CA 1.257 57.554 56.287 0.015 0.000 0.931 181 K CB -0.264 32.245 32.500 0.016 0.000 0.714 181 K HN 0.209 nan 8.250 nan 0.000 0.440 182 R N 0.529 121.033 120.500 0.006 0.000 2.115 182 R HA -0.041 4.299 4.340 0.000 0.000 0.226 182 R C 2.341 178.643 176.300 0.003 0.000 1.100 182 R CA 0.558 56.661 56.100 0.006 0.000 0.980 182 R CB -0.386 29.898 30.300 -0.027 0.000 0.875 182 R HN 0.046 nan 8.270 nan 0.000 0.445 183 L N 1.742 122.952 121.223 -0.021 0.000 2.017 183 L HA -0.178 4.162 4.340 0.000 0.000 0.208 183 L C 1.750 178.663 176.870 0.072 0.000 1.073 183 L CA 1.883 56.711 54.840 -0.021 0.000 0.745 183 L CB -0.233 41.766 42.059 -0.101 0.000 0.894 183 L HN -0.050 nan 8.230 nan 0.000 0.432 184 K N -0.883 119.561 120.400 0.073 0.000 2.097 184 K HA -0.184 4.136 4.320 0.000 0.000 0.206 184 K C 2.022 178.677 176.600 0.091 0.000 1.049 184 K CA 1.552 57.900 56.287 0.101 0.000 0.933 184 K CB -0.465 32.079 32.500 0.074 0.000 0.717 184 K HN 0.280 nan 8.250 nan 0.000 0.442 185 L N 1.002 122.270 121.223 0.076 0.000 1.994 185 L HA -0.161 4.179 4.340 0.000 0.000 0.208 185 L C 2.010 178.937 176.870 0.095 0.000 1.071 185 L CA 1.565 56.448 54.840 0.072 0.000 0.745 185 L CB -0.440 41.673 42.059 0.091 0.000 0.892 185 L HN -0.121 nan 8.230 nan 0.000 0.431 186 V N 0.239 120.240 119.914 0.145 0.000 2.407 186 V HA -0.315 3.805 4.120 0.000 0.000 0.248 186 V C 2.681 178.909 176.094 0.223 0.000 1.055 186 V CA 2.145 64.553 62.300 0.180 0.000 1.049 186 V CB -0.877 31.031 31.823 0.141 0.000 0.662 186 V HN 0.584 nan 8.190 nan 0.000 0.455 187 K N 0.321 120.860 120.400 0.231 0.000 2.026 187 K HA -0.212 4.108 4.320 0.000 0.000 0.208 187 K C 2.382 179.092 176.600 0.184 0.000 1.048 187 K CA 1.677 58.115 56.287 0.252 0.000 0.929 187 K CB -0.155 32.475 32.500 0.217 0.000 0.713 187 K HN 0.354 nan 8.250 nan 0.000 0.439 188 R N 0.178 120.742 120.500 0.107 0.000 2.120 188 R HA -0.079 4.261 4.340 0.000 0.000 0.234 188 R C 2.299 178.608 176.300 0.015 0.000 1.123 188 R CA 1.240 57.372 56.100 0.054 0.000 0.975 188 R CB -0.241 30.073 30.300 0.024 0.000 0.866 188 R HN 0.069 nan 8.270 nan 0.000 0.446 189 V N -0.507 119.383 119.914 -0.040 0.000 2.307 189 V HA -0.231 3.889 4.120 0.000 0.000 0.245 189 V C 1.755 177.788 176.094 -0.102 0.000 1.045 189 V CA 1.668 63.865 62.300 -0.171 0.000 1.024 189 V CB -0.456 31.164 31.823 -0.339 0.000 0.651 189 V HN 0.431 nan 8.190 nan 0.000 0.449 190 W N 0.428 121.741 121.300 0.022 0.000 2.363 190 W HA -0.119 4.540 4.660 -0.001 0.000 0.296 190 W C 2.530 179.048 176.519 -0.002 0.000 1.212 190 W CA 1.153 58.497 57.345 -0.001 0.000 1.260 190 W CB -0.096 29.352 29.460 -0.021 0.000 1.131 190 W HN 0.271 nan 8.180 nan 0.000 0.530 191 E N -0.153 120.185 120.200 0.230 0.000 2.204 191 E HA -0.178 4.172 4.350 0.000 0.000 0.194 191 E C 1.330 177.984 176.600 0.090 0.000 0.989 191 E CA 1.100 57.582 56.400 0.136 0.000 0.824 191 E CB -0.272 29.482 29.700 0.089 0.000 0.756 191 E HN 0.227 nan 8.360 nan 0.000 0.477 192 D N 0.377 120.808 120.400 0.052 0.000 2.312 192 D HA -0.096 4.544 4.640 0.000 0.000 0.211 192 D C 1.683 177.990 176.300 0.012 0.000 0.964 192 D CA 0.763 54.767 54.000 0.006 0.000 0.877 192 D CB 0.354 41.125 40.800 -0.049 0.000 0.924 192 D HN 0.190 nan 8.370 nan 0.000 0.515 193 V N -4.083 115.866 119.914 0.057 0.000 3.483 193 V HA 0.582 4.702 4.120 0.000 0.000 0.301 193 V C 1.335 177.542 176.094 0.189 0.000 1.389 193 V CA 0.382 62.738 62.300 0.094 0.000 1.101 193 V CB 0.253 32.123 31.823 0.079 0.000 0.971 193 V HN 0.151 nan 8.190 nan 0.000 0.434 194 G N -0.549 108.348 108.800 0.160 0.000 2.179 194 G HA2 -0.107 3.853 3.960 0.000 0.000 0.220 194 G HA3 -0.107 3.853 3.960 0.000 0.000 0.220 194 G C 0.594 175.597 174.900 0.173 0.000 0.990 194 G CA -0.106 45.087 45.100 0.154 0.000 0.646 194 G HN 1.351 nan 8.290 nan 0.000 0.517 195 G N -0.859 108.072 108.800 0.219 0.000 2.572 195 G HA2 0.575 4.535 3.960 0.000 0.000 0.261 195 G HA3 0.575 4.535 3.960 0.000 0.000 0.261 195 G C -0.184 174.767 174.900 0.085 0.000 1.197 195 G CA 0.215 45.412 45.100 0.161 0.000 0.870 195 G HN 1.001 nan 8.290 nan 0.000 0.548 196 V N 1.639 121.567 119.914 0.023 0.000 2.305 196 V HA 0.208 4.328 4.120 0.000 0.000 0.275 196 V C 0.125 176.190 176.094 -0.047 0.000 1.020 196 V CA -0.607 61.692 62.300 -0.002 0.000 0.811 196 V CB 1.049 32.871 31.823 -0.002 0.000 1.031 196 V HN 0.512 nan 8.190 nan 0.000 0.439 197 V N 5.370 125.252 119.914 -0.053 0.000 2.649 197 V HA 0.528 4.648 4.120 0.000 0.000 0.292 197 V C 0.222 176.209 176.094 -0.179 0.000 1.055 197 V CA -0.195 62.043 62.300 -0.103 0.000 1.023 197 V CB 1.330 33.122 31.823 -0.051 0.000 0.992 197 V HN 1.058 nan 8.190 nan 0.000 0.480 198 E N 2.940 123.031 120.200 -0.183 0.000 2.412 198 E HA 0.591 4.941 4.350 0.000 0.000 0.279 198 E C -1.945 174.602 176.600 -0.089 0.000 0.984 198 E CA -0.917 55.345 56.400 -0.231 0.000 0.788 198 E CB 1.651 31.301 29.700 -0.083 0.000 1.277 198 E HN 0.360 nan 8.360 nan 0.000 0.455 202 P HA -0.084 nan 4.420 nan 0.000 0.216 202 P C 0.971 178.410 177.300 0.232 0.000 1.150 202 P CA 1.656 64.823 63.100 0.112 0.000 0.843 202 P CB 0.022 31.703 31.700 -0.031 0.000 0.787 203 E N -1.038 119.309 120.200 0.245 0.000 2.072 203 E HA -0.115 4.235 4.350 0.000 0.000 0.190 203 E C 1.844 178.592 176.600 0.247 0.000 0.982 203 E CA 0.587 57.131 56.400 0.239 0.000 0.803 203 E CB -1.123 28.694 29.700 0.194 0.000 0.755 203 E HN 0.091 nan 8.360 nan 0.000 0.453 204 L N 0.936 122.294 121.223 0.225 0.000 2.046 204 L HA -0.202 4.138 4.340 0.000 0.000 0.208 204 L C 2.327 179.364 176.870 0.277 0.000 1.077 204 L CA 1.939 56.911 54.840 0.220 0.000 0.747 204 L CB -0.667 41.495 42.059 0.172 0.000 0.896 204 L HN 0.319 nan 8.230 nan 0.000 0.432 205 H N -0.378 118.832 119.070 0.234 0.000 2.319 205 H HA -0.201 4.355 4.556 -0.000 0.000 0.297 205 H C 1.566 177.105 175.328 0.352 0.000 1.097 205 H CA 2.288 58.535 56.048 0.332 0.000 1.285 205 H CB -0.104 29.845 29.762 0.311 0.000 1.368 205 H HN 0.391 nan 8.280 nan 0.000 0.495 206 D N -0.423 120.245 120.400 0.447 0.000 2.219 206 D HA -0.137 4.503 4.640 0.000 0.000 0.205 206 D C 2.031 178.451 176.300 0.199 0.000 0.970 206 D CA 0.882 55.094 54.000 0.354 0.000 0.851 206 D CB -0.610 40.403 40.800 0.356 0.000 0.943 206 D HN 0.481 nan 8.370 nan 0.000 0.488 207 Y N 1.168 121.518 120.300 0.084 0.000 2.153 207 Y HA -0.157 4.393 4.550 -0.000 0.000 0.289 207 Y C 2.160 178.011 175.900 -0.082 0.000 1.127 207 Y CA 1.054 59.169 58.100 0.025 0.000 1.131 207 Y CB -0.449 38.027 38.460 0.026 0.000 0.995 207 Y HN -0.213 nan 8.280 nan 0.000 0.505 208 V N 0.058 119.855 119.914 -0.195 0.000 2.255 208 V HA -0.322 3.799 4.120 0.000 0.000 0.247 208 V C 2.098 177.738 176.094 -0.757 0.000 1.051 208 V CA 2.354 64.349 62.300 -0.508 0.000 1.018 208 V CB -0.893 30.609 31.823 -0.535 0.000 0.641 208 V HN 0.379 nan 8.190 nan 0.000 0.445 209 F N 0.904 120.632 119.950 -0.371 0.000 2.558 209 F HA 0.149 4.676 4.527 0.000 0.000 0.298 209 F C 2.242 177.633 175.800 -0.683 0.000 1.119 209 F CA 0.848 58.571 58.000 -0.462 0.000 1.451 209 F CB -1.056 37.658 39.000 -0.477 0.000 1.091 209 F HN 0.174 nan 8.300 nan 0.000 0.563 210 G N -0.157 108.403 108.800 -0.399 0.000 2.422 210 G HA2 -0.157 3.803 3.960 0.000 0.000 0.218 210 G HA3 -0.157 3.803 3.960 0.000 0.000 0.218 210 G C 1.733 176.534 174.900 -0.164 0.000 1.146 210 G CA 1.213 46.196 45.100 -0.195 0.000 0.769 210 G HN 0.255 nan 8.290 nan 0.000 0.547 211 V N 0.775 120.501 119.914 -0.313 0.000 2.446 211 V HA -0.079 4.041 4.120 0.000 0.000 0.244 211 V C 2.948 178.936 176.094 -0.178 0.000 1.039 211 V CA 1.547 63.695 62.300 -0.253 0.000 1.045 211 V CB 0.270 31.863 31.823 -0.383 0.000 0.681 211 V HN 0.375 nan 8.190 nan 0.000 0.459 212 V N -3.061 116.715 119.914 -0.230 0.000 3.406 212 V HA 0.123 4.243 4.120 0.000 0.000 0.263 212 V C 1.767 177.871 176.094 0.017 0.000 1.172 212 V CA 1.778 63.998 62.300 -0.133 0.000 1.140 212 V CB 0.487 32.181 31.823 -0.215 0.000 0.784 212 V HN 0.420 nan 8.190 nan 0.000 0.467 213 S N -0.509 115.236 115.700 0.075 0.000 3.313 213 S HA 0.124 4.594 4.470 0.000 0.000 0.247 213 S C 1.742 176.642 174.600 0.500 0.000 1.058 213 S CA 0.630 59.018 58.200 0.312 0.000 0.794 213 S CB -0.343 63.105 63.200 0.412 0.000 0.842 213 S HN 0.719 nan 8.310 nan 0.000 0.526 214 H N 1.021 120.324 119.070 0.389 0.000 2.321 214 H HA -0.015 4.543 4.556 0.003 0.000 0.300 214 H C 2.197 177.768 175.328 0.404 0.000 1.087 214 H CA 1.450 57.803 56.048 0.509 0.000 1.319 214 H CB -0.117 29.935 29.762 0.483 0.000 1.379 214 H HN 0.285 nan 8.280 nan 0.000 0.501 215 L N 1.711 123.112 121.223 0.296 0.000 1.989 215 L HA -0.056 4.284 4.340 0.000 0.000 0.211 215 L C -0.961 175.887 176.870 -0.037 0.000 1.071 215 L CA 1.719 56.610 54.840 0.085 0.000 0.749 215 L CB -0.978 41.067 42.059 -0.023 0.000 0.890 215 L HN 0.054 nan 8.230 nan 0.000 0.431 216 P HA -0.136 nan 4.420 nan 0.000 0.218 216 P C 1.006 178.140 177.300 -0.277 0.000 1.148 216 P CA 1.665 64.656 63.100 -0.182 0.000 0.822 216 P CB -0.100 31.517 31.700 -0.139 0.000 0.784 217 H N -0.920 117.989 119.070 -0.269 0.000 2.357 217 H HA 0.022 4.578 4.556 0.001 0.000 0.301 217 H C 2.003 177.131 175.328 -0.333 0.000 1.082 217 H CA 1.644 57.344 56.048 -0.579 0.000 1.342 217 H CB -0.821 28.347 29.762 -0.990 0.000 1.389 217 H HN 0.014 nan 8.280 nan 0.000 0.511 218 A N 0.247 123.196 122.820 0.215 0.000 1.902 218 A HA -0.147 4.173 4.320 0.000 0.000 0.217 218 A C 2.546 180.128 177.584 -0.003 0.000 1.181 218 A CA 1.725 53.882 52.037 0.201 0.000 0.623 218 A CB -0.847 18.149 19.000 -0.007 0.000 0.818 218 A HN 0.253 nan 8.150 nan 0.000 0.443 219 V N -0.226 119.579 119.914 -0.181 0.000 2.358 219 V HA -0.230 3.890 4.120 0.000 0.000 0.246 219 V C 3.051 179.019 176.094 -0.210 0.000 1.047 219 V CA 1.895 64.036 62.300 -0.265 0.000 1.035 219 V CB -1.203 30.338 31.823 -0.470 0.000 0.658 219 V HN 0.619 nan 8.190 nan 0.000 0.452 220 A N -0.301 122.332 122.820 -0.311 0.000 1.902 220 A HA -0.176 4.144 4.320 0.000 0.000 0.217 220 A C 2.016 179.481 177.584 -0.197 0.000 1.181 220 A CA 1.810 53.639 52.037 -0.348 0.000 0.623 220 A CB -0.685 17.983 19.000 -0.554 0.000 0.818 220 A HN 0.450 nan 8.150 nan 0.000 0.443 221 F N 0.203 120.118 119.950 -0.057 0.000 2.102 221 F HA -0.069 4.461 4.527 0.005 0.000 0.298 221 F C 2.822 178.647 175.800 0.043 0.000 1.105 221 F CA 0.703 58.711 58.000 0.014 0.000 1.239 221 F CB -0.963 38.072 39.000 0.059 0.000 0.991 221 F HN 0.251 nan 8.300 nan 0.000 0.474 222 A N -0.160 122.783 122.820 0.204 0.000 1.969 222 A HA -0.098 4.222 4.320 0.000 0.000 0.218 222 A C 2.295 179.962 177.584 0.138 0.000 1.169 222 A CA 1.140 53.264 52.037 0.145 0.000 0.635 222 A CB -1.034 18.017 19.000 0.085 0.000 0.810 222 A HN 0.397 nan 8.150 nan 0.000 0.445 223 L N -0.680 120.598 121.223 0.091 0.000 2.056 223 L HA -0.152 4.188 4.340 0.000 0.000 0.207 223 L C 2.509 179.549 176.870 0.284 0.000 1.078 223 L CA 1.057 55.968 54.840 0.118 0.000 0.749 223 L CB -0.353 41.671 42.059 -0.057 0.000 0.901 223 L HN 0.265 nan 8.230 nan 0.000 0.433 224 V N -0.436 119.655 119.914 0.295 0.000 2.358 224 V HA -0.297 3.823 4.120 0.000 0.000 0.246 224 V C 2.051 178.363 176.094 0.363 0.000 1.047 224 V CA 2.038 64.597 62.300 0.433 0.000 1.035 224 V CB -0.447 31.610 31.823 0.392 0.000 0.658 224 V HN 0.461 nan 8.190 nan 0.000 0.452 225 D N -0.184 120.390 120.400 0.290 0.000 2.218 225 D HA -0.159 4.481 4.640 0.000 0.000 0.204 225 D C 2.121 178.585 176.300 0.273 0.000 0.976 225 D CA 1.599 55.763 54.000 0.273 0.000 0.853 225 D CB -0.006 40.951 40.800 0.261 0.000 0.939 225 D HN 0.388 nan 8.370 nan 0.000 0.481 226 T N -0.091 114.595 114.554 0.219 0.000 2.746 226 T HA -0.129 4.221 4.350 0.000 0.000 0.267 226 T C 1.711 176.452 174.700 0.068 0.000 1.039 226 T CA 0.716 62.913 62.100 0.162 0.000 1.142 226 T CB -0.212 68.735 68.868 0.131 0.000 0.866 226 T HN 0.091 nan 8.240 nan 0.000 0.444 227 L N 0.486 121.688 121.223 -0.034 0.000 2.131 227 L HA 0.051 4.391 4.340 0.000 0.000 0.210 227 L C 2.201 178.891 176.870 -0.299 0.000 1.092 227 L CA 1.208 55.840 54.840 -0.348 0.000 0.759 227 L CB -0.701 40.821 42.059 -0.895 0.000 0.903 227 L HN 0.325 nan 8.230 nan 0.000 0.435 228 I N -2.001 118.545 120.570 -0.041 0.000 2.202 228 I HA -0.209 3.961 4.170 0.000 0.000 0.242 228 I C 1.389 177.419 176.117 -0.145 0.000 1.091 228 I CA 0.574 61.882 61.300 0.013 0.000 1.368 228 I CB -0.377 37.590 38.000 -0.055 0.000 1.058 228 I HN 0.239 nan 8.210 nan 0.000 0.410 232 T N 0.701 115.265 114.554 0.016 0.000 0.541 232 T HA -0.078 4.272 4.350 0.000 0.000 0.774 232 T C -2.428 172.287 174.700 0.024 0.000 0.992 232 T CA 0.270 62.382 62.100 0.020 0.000 4.077 232 T CB -1.708 67.169 68.868 0.015 0.000 2.303 232 T HN 0.233 nan 8.240 nan 0.000 0.398 233 P HA -0.100 nan 4.420 nan 0.000 0.215 233 P C 1.388 178.702 177.300 0.024 0.000 1.157 233 P CA 1.925 65.038 63.100 0.022 0.000 0.868 233 P CB -0.032 31.679 31.700 0.018 0.000 0.788 234 E N -0.209 120.005 120.200 0.023 0.000 2.046 234 E HA -0.050 4.300 4.350 0.000 0.000 0.190 234 E C 0.495 177.120 176.600 0.042 0.000 0.982 234 E CA 0.429 56.846 56.400 0.027 0.000 0.800 234 E CB 0.105 29.818 29.700 0.022 0.000 0.756 234 E HN 0.014 nan 8.360 nan 0.000 0.449 235 V N 1.644 121.586 119.914 0.047 0.000 2.370 235 V HA 0.192 4.312 4.120 0.000 0.000 0.283 235 V C -1.316 174.825 176.094 0.077 0.000 1.023 235 V CA -0.655 61.694 62.300 0.082 0.000 0.857 235 V CB 1.598 33.465 31.823 0.072 0.000 0.985 235 V HN 0.115 nan 8.190 nan 0.000 0.443 236 D N 5.585 126.042 120.400 0.096 0.000 2.473 236 D HA 0.276 4.916 4.640 0.000 0.000 0.226 236 D C 1.161 177.509 176.300 0.080 0.000 1.089 236 D CA -0.200 53.846 54.000 0.075 0.000 0.883 236 D CB 1.286 42.127 40.800 0.069 0.000 1.029 236 D HN 0.591 nan 8.370 nan 0.000 0.517 237 L N 2.607 123.826 121.223 -0.005 0.000 2.129 237 L HA -0.212 4.128 4.340 0.000 0.000 0.212 237 L C 1.694 178.473 176.870 -0.151 0.000 1.087 237 L CA 0.918 55.720 54.840 -0.063 0.000 0.757 237 L CB -0.376 41.503 42.059 -0.299 0.000 0.896 237 L HN 0.409 nan 8.230 nan 0.000 0.434 238 F N 0.188 120.113 119.950 -0.043 0.000 2.583 238 F HA -0.163 4.365 4.527 0.000 0.000 0.297 238 F C 2.368 178.089 175.800 -0.131 0.000 1.131 238 F CA 1.030 58.974 58.000 -0.093 0.000 1.467 238 F CB -0.510 38.450 39.000 -0.067 0.000 1.097 238 F HN 0.076 nan 8.300 nan 0.000 0.586 239 K N -0.737 119.617 120.400 -0.077 0.000 2.418 239 K HA -0.102 4.218 4.320 0.000 0.000 0.195 239 K C 0.839 177.145 176.600 -0.489 0.000 1.035 239 K CA 1.110 57.197 56.287 -0.334 0.000 1.003 239 K CB -0.037 32.123 32.500 -0.566 0.000 0.793 239 K HN 0.303 nan 8.250 nan 0.000 0.494 240 Y N 0.330 120.591 120.300 -0.065 0.000 2.444 240 Y HA 0.268 4.818 4.550 -0.000 0.000 0.252 240 Y C -1.661 174.178 175.900 -0.101 0.000 1.091 240 Y CA -1.295 56.757 58.100 -0.080 0.000 1.276 240 Y CB -0.605 37.797 38.460 -0.097 0.000 1.170 240 Y HN 0.023 nan 8.280 nan 0.000 0.517 241 P HA 0.002 nan 4.420 nan 0.000 0.258 241 P C 0.499 177.833 177.300 0.058 0.000 1.172 241 P CA 0.647 63.687 63.100 -0.100 0.000 0.762 241 P CB 0.704 32.289 31.700 -0.191 0.000 0.764 242 G N 1.829 110.695 108.800 0.110 0.000 2.531 242 G HA2 0.409 4.370 3.960 0.000 0.000 0.313 242 G HA3 0.409 4.370 3.960 0.000 0.000 0.313 242 G C 1.284 176.258 174.900 0.124 0.000 1.238 242 G CA -0.278 44.885 45.100 0.106 0.000 0.994 242 G HN 0.516 nan 8.290 nan 0.000 0.493 243 G N -0.633 108.208 108.800 0.069 0.000 2.485 243 G HA2 -0.018 3.942 3.960 0.000 0.000 0.221 243 G HA3 -0.018 3.942 3.960 0.000 0.000 0.221 243 G C 1.623 176.524 174.900 0.001 0.000 1.115 243 G CA 1.582 46.701 45.100 0.032 0.000 0.751 243 G HN 0.909 nan 8.290 nan 0.000 0.567 244 G N 0.301 109.114 108.800 0.022 0.000 2.404 244 G HA2 -0.142 3.818 3.960 0.000 0.000 0.215 244 G HA3 -0.142 3.818 3.960 0.000 0.000 0.215 244 G C 1.573 176.469 174.900 -0.006 0.000 1.174 244 G CA 0.752 45.814 45.100 -0.063 0.000 0.780 244 G HN 0.348 nan 8.290 nan 0.000 0.537 245 F N 1.689 121.680 119.950 0.068 0.000 2.126 245 F HA -0.032 4.495 4.527 -0.001 0.000 0.299 245 F C 2.719 178.571 175.800 0.088 0.000 1.096 245 F CA 1.863 59.953 58.000 0.150 0.000 1.255 245 F CB 0.028 39.098 39.000 0.116 0.000 0.997 245 F HN 0.029 nan 8.300 nan 0.000 0.479 246 K N -0.210 120.313 120.400 0.205 0.000 2.147 246 K HA -0.172 4.148 4.320 0.000 0.000 0.205 246 K C 1.665 178.223 176.600 -0.069 0.000 1.049 246 K CA 1.483 57.822 56.287 0.088 0.000 0.936 246 K CB -0.313 32.242 32.500 0.092 0.000 0.722 246 K HN 0.282 nan 8.250 nan 0.000 0.446 247 D N 0.396 120.704 120.400 -0.154 0.000 2.117 247 D HA -0.110 4.530 4.640 0.000 0.000 0.198 247 D C 1.661 177.800 176.300 -0.269 0.000 0.982 247 D CA 1.104 54.948 54.000 -0.259 0.000 0.828 247 D CB -0.164 40.394 40.800 -0.404 0.000 0.967 247 D HN 0.081 nan 8.370 nan 0.000 0.464 248 F N 0.567 120.394 119.950 -0.205 0.000 2.407 248 F HA -0.023 4.504 4.527 -0.000 0.000 0.299 248 F C 2.179 177.766 175.800 -0.355 0.000 1.097 248 F CA 0.986 58.823 58.000 -0.271 0.000 1.422 248 F CB -0.529 38.291 39.000 -0.299 0.000 1.067 248 F HN -0.041 nan 8.300 nan 0.000 0.539 249 T N -3.418 111.008 114.554 -0.213 0.000 3.182 249 T HA 0.174 4.524 4.350 0.000 0.000 0.277 249 T C 1.678 176.260 174.700 -0.196 0.000 1.013 249 T CA -0.397 61.543 62.100 -0.266 0.000 0.900 249 T CB -0.131 68.537 68.868 -0.333 0.000 1.098 249 T HN 0.165 nan 8.240 nan 0.000 0.543 250 R N 1.756 122.152 120.500 -0.173 0.000 2.105 250 R HA -0.000 4.340 4.340 0.000 0.000 0.239 250 R C 2.233 178.427 176.300 -0.176 0.000 1.135 250 R CA 1.880 57.898 56.100 -0.137 0.000 0.967 250 R CB -0.514 29.713 30.300 -0.122 0.000 0.861 250 R HN 0.750 nan 8.270 nan 0.000 0.442 251 I N -2.275 118.120 120.570 -0.291 0.000 3.176 251 I HA 0.088 4.258 4.170 0.000 0.000 0.275 251 I C 1.747 177.595 176.117 -0.448 0.000 1.298 251 I CA 1.037 62.106 61.300 -0.385 0.000 1.445 251 I CB -0.302 37.267 38.000 -0.718 0.000 1.075 251 I HN 0.026 nan 8.210 nan 0.000 0.482 252 A N 1.727 124.311 122.820 -0.392 0.000 2.209 252 A HA -0.020 4.300 4.320 0.000 0.000 0.212 252 A C 2.046 179.691 177.584 0.101 0.000 1.158 252 A CA 0.740 52.614 52.037 -0.271 0.000 0.742 252 A CB -0.435 18.509 19.000 -0.093 0.000 0.790 252 A HN 0.492 nan 8.150 nan 0.000 0.472 253 K N 0.950 121.358 120.400 0.015 0.000 2.444 253 K HA 0.065 4.385 4.320 0.000 0.000 0.193 253 K C 0.723 177.377 176.600 0.090 0.000 1.024 253 K CA 0.401 56.722 56.287 0.057 0.000 1.077 253 K CB 0.215 32.713 32.500 -0.003 0.000 0.833 253 K HN 0.578 nan 8.250 nan 0.000 0.517 254 S N 0.601 116.382 115.700 0.136 0.000 2.596 254 S HA -0.036 4.434 4.470 0.000 0.000 0.260 254 S C 0.038 174.814 174.600 0.293 0.000 1.336 254 S CA -0.857 57.478 58.200 0.225 0.000 0.993 254 S CB 0.625 64.007 63.200 0.304 0.000 0.923 254 S HN 0.147 nan 8.310 nan 0.000 0.567 255 D N 1.193 121.774 120.400 0.301 0.000 2.382 255 D HA 0.270 4.910 4.640 0.000 0.000 0.259 255 D C -1.556 174.893 176.300 0.248 0.000 1.224 255 D CA -1.553 52.570 54.000 0.206 0.000 0.894 255 D CB 0.759 41.627 40.800 0.113 0.000 1.127 255 D HN 0.206 nan 8.370 nan 0.000 0.487 256 P HA -0.092 nan 4.420 nan 0.000 0.215 256 P C 0.393 177.716 177.300 0.038 0.000 1.153 256 P CA 0.736 63.873 63.100 0.061 0.000 0.853 256 P CB 0.170 31.876 31.700 0.010 0.000 0.788 260 R N 1.298 121.780 120.500 -0.030 0.000 2.073 260 R HA -0.140 4.200 4.340 0.000 0.000 0.234 260 R C 1.119 177.405 176.300 -0.024 0.000 1.134 260 R CA 2.578 58.713 56.100 0.058 0.000 0.952 260 R CB -0.354 29.960 30.300 0.022 0.000 0.850 260 R HN 0.018 nan 8.270 nan 0.000 0.433 261 D N 0.645 120.958 120.400 -0.144 0.000 2.092 261 D HA -0.149 4.491 4.640 0.000 0.000 0.193 261 D C 1.986 178.141 176.300 -0.242 0.000 0.994 261 D CA 1.558 55.448 54.000 -0.184 0.000 0.828 261 D CB -0.246 40.410 40.800 -0.240 0.000 0.963 261 D HN 0.296 nan 8.370 nan 0.000 0.450 262 I N 0.136 120.440 120.570 -0.443 0.000 2.163 262 I HA -0.285 3.885 4.170 0.000 0.000 0.243 262 I C 2.102 178.050 176.117 -0.281 0.000 1.085 262 I CA 0.838 61.806 61.300 -0.554 0.000 1.347 262 I CB -0.281 37.065 38.000 -1.090 0.000 1.044 262 I HN -0.072 nan 8.210 nan 0.000 0.408 263 F N 0.906 120.791 119.950 -0.109 0.000 2.126 263 F HA -0.199 4.326 4.527 -0.003 0.000 0.299 263 F C 2.345 178.140 175.800 -0.008 0.000 1.096 263 F CA 1.329 59.330 58.000 0.002 0.000 1.255 263 F CB -1.039 38.013 39.000 0.086 0.000 0.997 263 F HN -0.013 nan 8.300 nan 0.000 0.479 264 L N -0.596 120.722 121.223 0.159 0.000 2.072 264 L HA -0.151 4.189 4.340 0.000 0.000 0.205 264 L C 2.179 179.076 176.870 0.044 0.000 1.079 264 L CA 1.294 56.184 54.840 0.083 0.000 0.752 264 L CB -0.743 41.342 42.059 0.042 0.000 0.906 264 L HN 0.116 nan 8.230 nan 0.000 0.436 265 E N -0.208 119.989 120.200 -0.005 0.000 2.268 265 E HA -0.166 4.184 4.350 0.000 0.000 0.195 265 E C 1.141 177.762 176.600 0.035 0.000 0.995 265 E CA 0.699 57.088 56.400 -0.018 0.000 0.836 265 E CB -0.008 29.636 29.700 -0.092 0.000 0.763 265 E HN 0.423 nan 8.360 nan 0.000 0.491 266 N N 0.547 119.289 118.700 0.069 0.000 2.433 266 N HA 0.022 4.762 4.740 0.000 0.000 0.270 266 N C 1.110 176.724 175.510 0.175 0.000 1.354 266 N CA -0.100 53.039 53.050 0.150 0.000 0.889 266 N CB 0.292 38.916 38.487 0.228 0.000 1.285 266 N HN 0.053 nan 8.380 nan 0.000 0.503 267 K N 0.018 120.498 120.400 0.134 0.000 2.113 267 K HA -0.225 4.095 4.320 0.000 0.000 0.208 267 K C 1.531 178.202 176.600 0.119 0.000 1.047 267 K CA 1.320 57.683 56.287 0.126 0.000 0.928 267 K CB -0.027 32.527 32.500 0.090 0.000 0.716 267 K HN 0.044 nan 8.250 nan 0.000 0.446 268 E N 1.678 121.948 120.200 0.116 0.000 2.031 268 E HA -0.180 4.170 4.350 0.000 0.000 0.193 268 E C 1.535 178.217 176.600 0.137 0.000 0.994 268 E CA 2.098 58.566 56.400 0.112 0.000 0.800 268 E CB -0.306 29.458 29.700 0.107 0.000 0.752 268 E HN 0.551 nan 8.360 nan 0.000 0.447 269 N N -0.653 118.150 118.700 0.170 0.000 2.188 269 N HA -0.051 4.689 4.740 0.000 0.000 0.184 269 N C 0.320 175.928 175.510 0.163 0.000 1.018 269 N CA 0.668 53.829 53.050 0.185 0.000 0.858 269 N CB 0.164 38.777 38.487 0.209 0.000 0.989 269 N HN -0.032 nan 8.380 nan 0.000 0.426 273 A N 1.615 124.487 122.820 0.088 0.000 1.898 273 A HA 0.003 4.323 4.320 0.000 0.000 0.216 273 A C 1.984 179.635 177.584 0.111 0.000 1.181 273 A CA 1.175 53.252 52.037 0.065 0.000 0.620 273 A CB -0.495 18.522 19.000 0.028 0.000 0.819 273 A HN 0.203 nan 8.150 nan 0.000 0.442 274 I N -0.362 120.272 120.570 0.106 0.000 2.315 274 I HA -0.246 3.924 4.170 0.000 0.000 0.248 274 I C 2.444 178.670 176.117 0.181 0.000 1.117 274 I CA 1.473 62.861 61.300 0.146 0.000 1.404 274 I CB -0.448 37.599 38.000 0.079 0.000 1.071 274 I HN 0.434 nan 8.210 nan 0.000 0.419 275 E N 0.871 121.141 120.200 0.117 0.000 2.077 275 E HA -0.161 4.189 4.350 0.000 0.000 0.193 275 E C 2.330 178.983 176.600 0.088 0.000 0.989 275 E CA 1.244 57.698 56.400 0.089 0.000 0.800 275 E CB -0.361 29.380 29.700 0.068 0.000 0.746 275 E HN 0.583 nan 8.360 nan 0.000 0.452 276 G N 1.025 109.889 108.800 0.106 0.000 2.418 276 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 276 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 276 G C 1.388 176.353 174.900 0.109 0.000 1.158 276 G CA 0.621 45.777 45.100 0.094 0.000 0.771 276 G HN 0.264 nan 8.290 nan 0.000 0.545 277 F N 1.667 121.628 119.950 0.018 0.000 2.134 277 F HA 0.019 4.546 4.527 0.001 0.000 0.299 277 F C 2.547 178.364 175.800 0.028 0.000 1.097 277 F CA 1.883 59.893 58.000 0.017 0.000 1.264 277 F CB -0.160 38.843 39.000 0.005 0.000 1.001 277 F HN 0.257 nan 8.300 nan 0.000 0.479 278 E N 0.230 120.364 120.200 -0.109 0.000 2.150 278 E HA -0.232 4.118 4.350 0.000 0.000 0.193 278 E C 2.143 178.643 176.600 -0.167 0.000 0.985 278 E CA 1.039 57.310 56.400 -0.214 0.000 0.814 278 E CB -0.230 29.459 29.700 -0.018 0.000 0.752 278 E HN 0.444 nan 8.360 nan 0.000 0.466 279 K N 0.731 121.086 120.400 -0.076 0.000 2.057 279 K HA -0.115 4.205 4.320 0.000 0.000 0.207 279 K C 2.263 178.845 176.600 -0.030 0.000 1.049 279 K CA 1.345 57.612 56.287 -0.034 0.000 0.931 279 K CB 0.064 32.562 32.500 -0.004 0.000 0.714 279 K HN -0.082 nan 8.250 nan 0.000 0.440 280 S N 1.045 116.708 115.700 -0.061 0.000 2.368 280 S HA -0.115 4.355 4.470 0.000 0.000 0.224 280 S C 1.679 176.267 174.600 -0.020 0.000 1.029 280 S CA 0.935 59.146 58.200 0.019 0.000 0.988 280 S CB -0.213 62.995 63.200 0.013 0.000 0.838 280 S HN 0.265 nan 8.310 nan 0.000 0.462 281 L N 2.472 123.511 121.223 -0.305 0.000 2.093 281 L HA -0.004 4.336 4.340 0.000 0.000 0.208 281 L C 1.480 178.231 176.870 -0.198 0.000 1.085 281 L CA 1.719 56.355 54.840 -0.340 0.000 0.755 281 L CB -0.961 40.725 42.059 -0.622 0.000 0.904 281 L HN 0.261 nan 8.230 nan 0.000 0.435 282 N N -1.948 116.666 118.700 -0.143 0.000 2.244 282 N HA -0.224 4.516 4.740 0.000 0.000 0.183 282 N C 1.836 177.313 175.510 -0.055 0.000 1.016 282 N CA 0.857 53.854 53.050 -0.088 0.000 0.866 282 N CB -0.238 38.216 38.487 -0.054 0.000 0.980 282 N HN 0.517 nan 8.380 nan 0.000 0.430 283 H N 0.932 119.944 119.070 -0.097 0.000 2.357 283 H HA -0.082 4.474 4.556 -0.000 0.000 0.301 283 H C 2.219 177.431 175.328 -0.193 0.000 1.082 283 H CA 0.996 56.998 56.048 -0.077 0.000 1.342 283 H CB 0.037 29.814 29.762 0.025 0.000 1.389 283 H HN 0.151 nan 8.280 nan 0.000 0.511 284 L N 1.795 122.786 121.223 -0.385 0.000 2.046 284 L HA -0.139 4.201 4.340 0.000 0.000 0.208 284 L C 2.602 179.217 176.870 -0.424 0.000 1.077 284 L CA 1.914 56.341 54.840 -0.688 0.000 0.747 284 L CB -0.696 40.947 42.059 -0.694 0.000 0.896 284 L HN 0.120 nan 8.230 nan 0.000 0.432 285 K N -0.348 119.886 120.400 -0.278 0.000 2.063 285 K HA -0.257 4.063 4.320 0.000 0.000 0.208 285 K C 1.952 178.440 176.600 -0.187 0.000 1.048 285 K CA 1.782 57.951 56.287 -0.196 0.000 0.928 285 K CB -0.094 32.322 32.500 -0.140 0.000 0.713 285 K HN 0.675 nan 8.250 nan 0.000 0.442 286 E N 0.690 120.768 120.200 -0.203 0.000 2.107 286 E HA -0.169 4.182 4.350 0.000 0.000 0.191 286 E C 1.927 178.404 176.600 -0.204 0.000 0.982 286 E CA 1.107 57.405 56.400 -0.170 0.000 0.809 286 E CB -0.536 29.085 29.700 -0.132 0.000 0.756 286 E HN 0.318 nan 8.360 nan 0.000 0.459 287 L N 0.413 121.449 121.223 -0.313 0.000 2.131 287 L HA -0.064 4.276 4.340 0.000 0.000 0.210 287 L C 2.478 179.232 176.870 -0.192 0.000 1.092 287 L CA 1.022 55.697 54.840 -0.275 0.000 0.759 287 L CB -0.395 41.439 42.059 -0.374 0.000 0.903 287 L HN 0.209 nan 8.230 nan 0.000 0.435 288 I N -1.343 119.109 120.570 -0.196 0.000 2.439 288 I HA -0.192 3.978 4.170 0.000 0.000 0.251 288 I C 2.389 178.442 176.117 -0.106 0.000 1.139 288 I CA 0.578 61.793 61.300 -0.141 0.000 1.438 288 I CB -0.163 37.752 38.000 -0.141 0.000 1.085 288 I HN 0.005 nan 8.210 nan 0.000 0.427 289 V N 1.188 121.039 119.914 -0.107 0.000 2.244 289 V HA -0.223 3.897 4.120 0.000 0.000 0.244 289 V C 2.413 178.466 176.094 -0.068 0.000 1.042 289 V CA 1.823 64.076 62.300 -0.079 0.000 1.006 289 V CB -0.619 31.160 31.823 -0.075 0.000 0.641 289 V HN 0.365 nan 8.190 nan 0.000 0.446 290 R N -0.132 120.324 120.500 -0.075 0.000 2.328 290 R HA -0.046 4.294 4.340 0.000 0.000 0.207 290 R C 0.465 176.731 176.300 -0.056 0.000 1.056 290 R CA 0.363 56.428 56.100 -0.059 0.000 1.016 290 R CB -0.286 29.978 30.300 -0.060 0.000 0.872 290 R HN 0.577 nan 8.270 nan 0.000 0.471 291 E N -0.638 119.523 120.200 -0.066 0.000 2.297 291 E HA -0.203 4.147 4.350 0.000 0.000 0.228 291 E C -0.782 175.787 176.600 -0.052 0.000 1.213 291 E CA 0.325 56.691 56.400 -0.058 0.000 0.712 291 E CB -0.999 28.674 29.700 -0.044 0.000 1.202 291 E HN 0.458 nan 8.360 nan 0.000 0.376 292 A N 1.172 123.954 122.820 -0.064 0.000 2.915 292 A HA 0.118 4.438 4.320 0.000 0.000 0.292 292 A C 1.242 178.800 177.584 -0.043 0.000 1.632 292 A CA 0.366 52.373 52.037 -0.050 0.000 1.337 292 A CB 0.024 18.988 19.000 -0.059 0.000 1.111 292 A HN 0.435 nan 8.150 nan 0.000 0.569 293 E N 1.460 121.641 120.200 -0.031 0.000 2.049 293 E HA -0.249 4.101 4.350 0.000 0.000 0.198 293 E C 1.495 178.089 176.600 -0.009 0.000 1.007 293 E CA 2.088 58.474 56.400 -0.022 0.000 0.809 293 E CB 0.048 29.738 29.700 -0.016 0.000 0.749 293 E HN 0.854 nan 8.360 nan 0.000 0.450 294 E N 0.073 120.272 120.200 -0.003 0.000 2.051 294 E HA -0.228 4.122 4.350 0.000 0.000 0.192 294 E C 2.171 178.784 176.600 0.022 0.000 0.991 294 E CA 1.096 57.502 56.400 0.010 0.000 0.799 294 E CB -0.166 29.540 29.700 0.010 0.000 0.748 294 E HN 0.348 nan 8.360 nan 0.000 0.449 295 E N 0.762 120.975 120.200 0.021 0.000 2.150 295 E HA -0.183 4.167 4.350 0.000 0.000 0.193 295 E C 2.138 178.773 176.600 0.059 0.000 0.985 295 E CA 0.337 56.766 56.400 0.048 0.000 0.814 295 E CB 0.068 29.794 29.700 0.042 0.000 0.752 295 E HN 0.062 nan 8.360 nan 0.000 0.466 296 L N 0.283 121.508 121.223 0.003 0.000 2.017 296 L HA -0.155 4.185 4.340 0.000 0.000 0.208 296 L C 2.199 179.104 176.870 0.058 0.000 1.073 296 L CA 1.417 56.246 54.840 -0.017 0.000 0.745 296 L CB -0.534 41.484 42.059 -0.068 0.000 0.894 296 L HN 0.034 nan 8.230 nan 0.000 0.432 297 V N -0.080 119.861 119.914 0.044 0.000 2.332 297 V HA -0.251 3.869 4.120 0.000 0.000 0.248 297 V C 2.656 178.797 176.094 0.078 0.000 1.055 297 V CA 1.837 64.169 62.300 0.053 0.000 1.038 297 V CB -0.755 31.087 31.823 0.032 0.000 0.651 297 V HN 0.466 nan 8.190 nan 0.000 0.450 298 E N -0.758 119.493 120.200 0.084 0.000 2.110 298 E HA -0.231 4.119 4.350 0.000 0.000 0.193 298 E C 1.993 178.660 176.600 0.113 0.000 0.988 298 E CA 1.556 58.005 56.400 0.081 0.000 0.804 298 E CB -0.383 29.362 29.700 0.074 0.000 0.745 298 E HN 0.800 nan 8.360 nan 0.000 0.458 299 Y N 1.352 121.666 120.300 0.024 0.000 2.145 299 Y HA -0.164 4.386 4.550 -0.000 0.000 0.286 299 Y C 2.246 178.157 175.900 0.019 0.000 1.145 299 Y CA 1.393 59.513 58.100 0.033 0.000 1.148 299 Y CB -0.141 38.339 38.460 0.033 0.000 0.981 299 Y HN -0.068 nan 8.280 nan 0.000 0.507 300 L N 0.143 121.549 121.223 0.305 0.000 2.201 300 L HA -0.191 4.149 4.340 0.000 0.000 0.212 300 L C 1.991 178.911 176.870 0.083 0.000 1.105 300 L CA 1.338 56.294 54.840 0.193 0.000 0.775 300 L CB -0.529 41.611 42.059 0.136 0.000 0.913 300 L HN 0.176 nan 8.230 nan 0.000 0.440 301 K N 0.262 120.697 120.400 0.058 0.000 2.486 301 K HA -0.086 4.234 4.320 0.000 0.000 0.194 301 K C 1.576 178.175 176.600 -0.001 0.000 1.033 301 K CA 0.394 56.697 56.287 0.027 0.000 1.004 301 K CB 0.064 32.580 32.500 0.026 0.000 0.798 301 K HN 0.379 nan 8.250 nan 0.000 0.495 302 E N 0.614 120.795 120.200 -0.031 0.000 2.265 302 E HA -0.137 4.213 4.350 0.000 0.000 0.196 302 E C 1.742 178.314 176.600 -0.046 0.000 0.996 302 E CA 1.129 57.487 56.400 -0.070 0.000 0.832 302 E CB -0.017 29.581 29.700 -0.170 0.000 0.756 302 E HN 0.215 nan 8.360 nan 0.000 0.491 303 V N -1.106 118.796 119.914 -0.021 0.000 3.305 303 V HA -0.032 4.088 4.120 0.000 0.000 0.269 303 V C 1.341 177.436 176.094 0.002 0.000 1.157 303 V CA 0.988 63.287 62.300 -0.002 0.000 1.157 303 V CB -0.121 31.716 31.823 0.023 0.000 0.772 303 V HN 0.024 nan 8.190 nan 0.000 0.498 304 K N 0.576 120.975 120.400 -0.001 0.000 2.374 304 K HA 0.437 4.758 4.320 0.000 0.000 0.196 304 K C 0.665 177.263 176.600 -0.004 0.000 1.023 304 K CA -0.258 56.030 56.287 0.002 0.000 1.103 304 K CB 0.060 32.563 32.500 0.005 0.000 0.848 304 K HN 0.496 nan 8.250 nan 0.000 0.528 305 I N 1.851 122.414 120.570 -0.011 0.000 2.880 305 I HA -0.155 4.015 4.170 0.000 0.000 0.296 305 I C 1.694 177.805 176.117 -0.010 0.000 1.220 305 I CA 0.051 61.342 61.300 -0.014 0.000 1.435 305 I CB 0.466 38.452 38.000 -0.023 0.000 1.339 305 I HN -0.075 nan 8.210 nan 0.000 0.583 306 K N 4.917 125.312 120.400 -0.008 0.000 2.360 306 K HA -0.071 4.249 4.320 0.000 0.000 0.201 306 K C 0.785 177.381 176.600 -0.007 0.000 1.046 306 K CA 1.107 57.390 56.287 -0.006 0.000 0.940 306 K CB -0.021 32.476 32.500 -0.005 0.000 0.748 306 K HN 0.426 nan 8.250 nan 0.000 0.465 307 R N 0.000 120.494 120.500 -0.010 0.000 2.786 307 R HA 0.000 4.340 4.340 0.000 0.000 0.208 307 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 307 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 307 R HN 0.000 nan 8.270 nan 0.000 0.535