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_B 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 KEVKIKRXEI 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 0.000 176.135 176.000 0.225 0.000 1.003 31 Q CA 0.000 55.892 55.803 0.149 0.000 1.022 31 Q CB 0.000 28.847 28.738 0.182 0.000 1.108 32 N N 0.959 119.808 118.700 0.248 0.000 2.511 32 N HA 0.341 5.081 4.740 -0.001 0.000 0.249 32 N C -1.081 174.623 175.510 0.323 0.000 0.971 32 N CA -0.163 53.083 53.050 0.327 0.000 0.938 32 N CB 1.742 40.461 38.487 0.387 0.000 1.131 32 N HN 0.185 nan 8.380 nan 0.000 0.505 33 V N 2.479 122.559 119.914 0.277 0.000 2.509 33 V HA 0.333 4.452 4.120 -0.001 0.000 0.284 33 V C 0.051 176.296 176.094 0.253 0.000 1.047 33 V CA -0.724 61.718 62.300 0.238 0.000 0.952 33 V CB 1.497 33.342 31.823 0.037 0.000 0.988 33 V HN 0.425 nan 8.190 nan 0.000 0.469 34 L N 6.548 127.917 121.223 0.242 0.000 2.349 34 L HA 0.589 4.929 4.340 -0.001 0.000 0.278 34 L C -0.636 176.331 176.870 0.162 0.000 0.996 34 L CA -0.060 54.922 54.840 0.237 0.000 0.825 34 L CB 1.339 43.537 42.059 0.231 0.000 1.243 34 L HN 0.397 nan 8.230 nan 0.000 0.412 35 I N 6.518 127.194 120.570 0.177 0.000 2.304 35 I HA 0.267 4.437 4.170 -0.001 0.000 0.291 35 I C -0.222 175.980 176.117 0.143 0.000 1.018 35 I CA -0.434 60.947 61.300 0.135 0.000 1.260 35 I CB 1.400 39.484 38.000 0.141 0.000 1.390 35 I HN 0.260 nan 8.210 nan 0.000 0.475 36 V N 5.536 125.505 119.914 0.092 0.000 2.333 36 V HA 0.651 4.770 4.120 -0.001 0.000 0.274 36 V C 0.582 176.711 176.094 0.058 0.000 1.028 36 V CA -0.297 62.077 62.300 0.123 0.000 0.851 36 V CB 0.877 32.757 31.823 0.094 0.000 1.000 36 V HN 1.060 nan 8.190 nan 0.000 0.456 37 G N 4.029 112.834 108.800 0.009 0.000 2.830 37 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.298 37 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.298 37 G C -0.571 174.353 174.900 0.041 0.000 1.031 37 G CA -0.440 44.665 45.100 0.008 0.000 1.179 37 G HN 0.795 nan 8.290 nan 0.000 0.527 38 V N 2.609 122.538 119.914 0.026 0.000 2.071 38 V HA 0.610 4.730 4.120 -0.001 0.000 0.254 38 V C 1.392 177.529 176.094 0.073 0.000 1.456 38 V CA 0.788 63.123 62.300 0.058 0.000 1.383 38 V CB -0.009 31.846 31.823 0.053 0.000 1.433 38 V HN 1.101 nan 8.190 nan 0.000 0.499 39 G N 0.847 109.707 108.800 0.099 0.000 3.135 39 G HA2 0.528 4.487 3.960 -0.001 0.000 0.159 39 G HA3 0.528 4.487 3.960 -0.001 0.000 0.159 39 G C -0.533 174.486 174.900 0.199 0.000 1.244 39 G CA -0.745 44.442 45.100 0.145 0.000 0.965 39 G HN 0.275 nan 8.290 nan 0.000 0.599 43 G N 1.325 110.176 108.800 0.085 0.000 2.422 43 G HA2 0.039 3.998 3.960 -0.001 0.000 0.218 43 G HA3 0.039 3.998 3.960 -0.001 0.000 0.218 43 G C 1.838 176.763 174.900 0.042 0.000 1.140 43 G CA 2.062 47.202 45.100 0.067 0.000 0.775 43 G HN 0.466 nan 8.290 nan 0.000 0.545 44 S N 0.054 115.744 115.700 -0.018 0.000 2.387 44 S HA -0.017 4.453 4.470 -0.001 0.000 0.226 44 S C 1.836 176.564 174.600 0.214 0.000 1.026 44 S CA 0.587 58.764 58.200 -0.039 0.000 0.972 44 S CB -0.288 62.699 63.200 -0.355 0.000 0.814 44 S HN 0.386 nan 8.310 nan 0.000 0.477 45 F N 2.768 122.836 119.950 0.197 0.000 2.134 45 F HA -0.044 4.482 4.527 -0.001 0.000 0.299 45 F C 2.307 178.113 175.800 0.010 0.000 1.097 45 F CA 0.864 58.967 58.000 0.171 0.000 1.264 45 F CB -0.826 38.188 39.000 0.023 0.000 1.001 45 F HN 0.168 nan 8.300 nan 0.000 0.479 46 A N 0.468 123.293 122.820 0.008 0.000 1.865 46 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 46 A C 2.303 179.804 177.584 -0.138 0.000 1.191 46 A CA 2.107 54.080 52.037 -0.106 0.000 0.623 46 A CB -0.759 18.244 19.000 0.005 0.000 0.826 46 A HN 0.449 nan 8.150 nan 0.000 0.444 47 K N -0.238 120.126 120.400 -0.060 0.000 2.057 47 K HA -0.068 4.251 4.320 -0.001 0.000 0.206 47 K C 2.370 178.930 176.600 -0.067 0.000 1.050 47 K CA 1.470 57.730 56.287 -0.046 0.000 0.935 47 K CB -0.242 32.250 32.500 -0.013 0.000 0.715 47 K HN 0.421 nan 8.250 nan 0.000 0.439 48 S N 1.501 117.165 115.700 -0.061 0.000 2.382 48 S HA -0.132 4.338 4.470 -0.001 0.000 0.228 48 S C 1.827 176.319 174.600 -0.180 0.000 1.027 48 S CA 0.886 59.060 58.200 -0.044 0.000 0.991 48 S CB -0.199 63.083 63.200 0.136 0.000 0.823 48 S HN 0.146 nan 8.310 nan 0.000 0.469 49 L N 1.870 122.862 121.223 -0.385 0.000 2.046 49 L HA -0.032 4.307 4.340 -0.001 0.000 0.208 49 L C 2.360 179.119 176.870 -0.185 0.000 1.077 49 L CA 1.662 56.208 54.840 -0.489 0.000 0.747 49 L CB -0.377 41.192 42.059 -0.817 0.000 0.896 49 L HN 0.078 nan 8.230 nan 0.000 0.432 50 R N -0.663 119.779 120.500 -0.097 0.000 2.066 50 R HA -0.096 4.243 4.340 -0.001 0.000 0.232 50 R C 2.339 178.631 176.300 -0.014 0.000 1.131 50 R CA 1.212 57.314 56.100 0.003 0.000 0.955 50 R CB -0.836 29.460 30.300 -0.007 0.000 0.851 50 R HN 0.387 nan 8.270 nan 0.000 0.432 51 R N 0.660 121.141 120.500 -0.032 0.000 2.117 51 R HA -0.084 4.256 4.340 -0.001 0.000 0.243 51 R C 1.845 178.134 176.300 -0.018 0.000 1.143 51 R CA 1.741 57.829 56.100 -0.020 0.000 0.968 51 R CB -0.057 30.234 30.300 -0.014 0.000 0.863 51 R HN 0.077 nan 8.270 nan 0.000 0.444 52 S N -1.301 114.381 115.700 -0.030 0.000 2.474 52 S HA 0.024 4.494 4.470 -0.001 0.000 0.235 52 S C 1.136 175.729 174.600 -0.012 0.000 0.997 52 S CA 1.027 59.212 58.200 -0.025 0.000 0.949 52 S CB 0.486 63.655 63.200 -0.052 0.000 0.766 52 S HN 0.741 nan 8.310 nan 0.000 0.517 53 G N 0.539 109.338 108.800 -0.001 0.000 2.205 53 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.180 53 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.180 53 G C 0.003 174.909 174.900 0.009 0.000 1.004 53 G CA -0.521 44.576 45.100 -0.006 0.000 0.670 53 G HN 0.400 nan 8.290 nan 0.000 0.496 54 F N 2.324 122.197 119.950 -0.129 0.000 2.612 54 F HA 0.426 4.953 4.527 -0.000 0.000 0.389 54 F C 1.292 177.019 175.800 -0.123 0.000 1.055 54 F CA 0.303 58.216 58.000 -0.145 0.000 1.232 54 F CB 0.809 39.694 39.000 -0.192 0.000 1.044 54 F HN -0.059 nan 8.300 nan 0.000 0.560 55 K N 4.576 124.539 120.400 -0.727 0.000 2.360 55 K HA 0.221 4.541 4.320 -0.001 0.000 0.196 55 K C 1.181 177.299 176.600 -0.804 0.000 1.049 55 K CA 0.540 56.478 56.287 -0.581 0.000 1.049 55 K CB -0.001 32.294 32.500 -0.342 0.000 0.881 55 K HN 0.761 nan 8.250 nan 0.000 0.542 56 G N 1.752 109.618 108.800 -1.557 0.000 2.479 56 G HA2 0.026 3.986 3.960 -0.001 0.000 0.275 56 G HA3 0.026 3.986 3.960 -0.001 0.000 0.275 56 G C -0.147 174.421 174.900 -0.553 0.000 1.421 56 G CA -0.286 44.209 45.100 -1.010 0.000 1.059 56 G HN -0.066 nan 8.290 nan 0.000 0.535 57 K N -0.225 120.064 120.400 -0.185 0.000 2.159 57 K HA 0.448 4.767 4.320 -0.001 0.000 0.266 57 K C -0.582 175.918 176.600 -0.167 0.000 0.975 57 K CA -0.302 55.833 56.287 -0.253 0.000 0.865 57 K CB 1.928 34.183 32.500 -0.408 0.000 1.087 57 K HN 0.291 nan 8.250 nan 0.000 0.446 58 I N 4.044 124.427 120.570 -0.312 0.000 2.382 58 I HA 0.241 4.410 4.170 -0.001 0.000 0.285 58 I C -0.688 175.171 176.117 -0.430 0.000 1.007 58 I CA -0.858 60.318 61.300 -0.207 0.000 1.142 58 I CB 0.630 38.594 38.000 -0.061 0.000 1.289 58 I HN 0.381 nan 8.210 nan 0.000 0.453 59 Y N 3.761 124.004 120.300 -0.095 0.000 2.534 59 Y HA 0.798 5.347 4.550 -0.001 0.000 0.329 59 Y C 0.803 176.697 175.900 -0.010 0.000 1.154 59 Y CA -0.800 57.151 58.100 -0.248 0.000 1.192 59 Y CB 1.940 40.070 38.460 -0.549 0.000 1.275 59 Y HN 0.500 nan 8.280 nan 0.000 0.491 60 G N 0.064 109.026 108.800 0.269 0.000 2.659 60 G HA2 0.477 4.436 3.960 -0.001 0.000 0.296 60 G HA3 0.477 4.436 3.960 -0.001 0.000 0.296 60 G C -2.650 172.503 174.900 0.421 0.000 1.369 60 G CA -0.630 44.642 45.100 0.286 0.000 0.937 60 G HN 0.440 nan 8.290 nan 0.000 0.485 61 Y N 1.334 121.750 120.300 0.193 0.000 2.386 61 Y HA 0.688 5.237 4.550 -0.001 0.000 0.334 61 Y C -1.581 174.377 175.900 0.096 0.000 1.002 61 Y CA -1.386 56.800 58.100 0.144 0.000 1.068 61 Y CB 2.334 40.856 38.460 0.103 0.000 1.203 61 Y HN 0.541 nan 8.280 nan 0.000 0.443 62 D N 5.551 125.581 120.400 -0.618 0.000 2.803 62 D HA 0.195 4.835 4.640 -0.001 0.000 0.218 62 D C 0.663 176.686 176.300 -0.462 0.000 1.245 62 D CA -0.364 53.304 54.000 -0.554 0.000 0.821 62 D CB 1.733 42.423 40.800 -0.184 0.000 1.626 62 D HN 0.741 nan 8.370 nan 0.000 0.487 63 I N 0.034 120.388 120.570 -0.359 0.000 2.830 63 I HA 0.088 4.258 4.170 -0.001 0.000 0.263 63 I C 0.690 176.768 176.117 -0.065 0.000 1.230 63 I CA 0.332 61.542 61.300 -0.149 0.000 1.480 63 I CB -0.080 37.873 38.000 -0.078 0.000 1.095 63 I HN 0.011 nan 8.210 nan 0.000 0.455 64 N N 2.210 120.869 118.700 -0.068 0.000 2.426 64 N HA 0.234 4.974 4.740 -0.001 0.000 0.257 64 N C -1.921 173.585 175.510 -0.007 0.000 1.002 64 N CA -1.874 51.163 53.050 -0.023 0.000 0.942 64 N CB 1.723 40.202 38.487 -0.013 0.000 1.112 64 N HN -0.111 nan 8.380 nan 0.000 0.499 65 P HA -0.123 nan 4.420 nan 0.000 0.215 65 P C 0.921 178.236 177.300 0.026 0.000 1.153 65 P CA 1.063 64.178 63.100 0.025 0.000 0.853 65 P CB 0.438 32.154 31.700 0.027 0.000 0.788 66 E N -0.352 119.860 120.200 0.020 0.000 2.153 66 E HA -0.139 4.211 4.350 -0.001 0.000 0.194 66 E C 1.844 178.457 176.600 0.022 0.000 0.988 66 E CA 1.558 57.970 56.400 0.020 0.000 0.811 66 E CB -0.892 28.818 29.700 0.018 0.000 0.746 66 E HN 0.071 nan 8.360 nan 0.000 0.466 67 S N 0.077 115.789 115.700 0.021 0.000 2.345 67 S HA -0.090 4.379 4.470 -0.001 0.000 0.220 67 S C 1.822 176.442 174.600 0.033 0.000 1.031 67 S CA 1.096 59.311 58.200 0.025 0.000 0.996 67 S CB -0.212 62.997 63.200 0.015 0.000 0.882 67 S HN 0.263 nan 8.310 nan 0.000 0.445 68 I N 2.677 123.270 120.570 0.038 0.000 2.179 68 I HA -0.160 4.009 4.170 -0.001 0.000 0.242 68 I C 2.769 178.919 176.117 0.055 0.000 1.088 68 I CA 1.650 62.986 61.300 0.061 0.000 1.357 68 I CB -2.052 35.998 38.000 0.084 0.000 1.051 68 I HN 0.381 nan 8.210 nan 0.000 0.409 69 S N 2.855 118.582 115.700 0.046 0.000 2.365 69 S HA -0.284 4.186 4.470 -0.001 0.000 0.221 69 S C 1.903 176.520 174.600 0.028 0.000 1.037 69 S CA 1.838 60.060 58.200 0.038 0.000 1.060 69 S CB -0.960 62.259 63.200 0.031 0.000 0.974 69 S HN 0.617 nan 8.310 nan 0.000 0.427 70 K N 2.165 122.578 120.400 0.022 0.000 2.211 70 K HA 0.190 4.509 4.320 -0.001 0.000 0.203 70 K C 2.288 178.897 176.600 0.015 0.000 1.050 70 K CA 1.068 57.363 56.287 0.013 0.000 0.945 70 K CB -0.658 31.845 32.500 0.005 0.000 0.732 70 K HN 0.422 nan 8.250 nan 0.000 0.451 71 A N 1.757 124.591 122.820 0.024 0.000 1.902 71 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 71 A C 2.403 179.998 177.584 0.018 0.000 1.181 71 A CA 1.639 53.692 52.037 0.026 0.000 0.623 71 A CB -0.728 18.296 19.000 0.040 0.000 0.818 71 A HN 0.149 nan 8.150 nan 0.000 0.443 72 V N 0.690 120.618 119.914 0.023 0.000 2.307 72 V HA -0.217 3.903 4.120 -0.001 0.000 0.245 72 V C 2.072 178.170 176.094 0.007 0.000 1.045 72 V CA 2.169 64.479 62.300 0.016 0.000 1.024 72 V CB -0.795 31.045 31.823 0.029 0.000 0.651 72 V HN 0.516 nan 8.190 nan 0.000 0.449 73 D N 0.305 120.711 120.400 0.009 0.000 2.178 73 D HA -0.082 4.558 4.640 -0.001 0.000 0.201 73 D C 1.836 178.135 176.300 -0.002 0.000 0.980 73 D CA 1.077 55.079 54.000 0.003 0.000 0.842 73 D CB -0.066 40.737 40.800 0.004 0.000 0.948 73 D HN 0.366 nan 8.370 nan 0.000 0.472 74 L N -0.077 121.145 121.223 -0.002 0.000 2.612 74 L HA 0.163 4.503 4.340 -0.001 0.000 0.230 74 L C 1.342 178.209 176.870 -0.006 0.000 1.140 74 L CA 0.112 54.949 54.840 -0.005 0.000 0.896 74 L CB -0.292 41.766 42.059 -0.003 0.000 1.065 74 L HN 0.034 nan 8.230 nan 0.000 0.447 75 G N 0.610 109.405 108.800 -0.009 0.000 2.225 75 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.267 75 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.267 75 G C 0.806 175.696 174.900 -0.017 0.000 1.024 75 G CA 0.671 45.761 45.100 -0.016 0.000 0.784 75 G HN 0.449 nan 8.290 nan 0.000 0.507 76 I N -0.147 120.417 120.570 -0.009 0.000 2.400 76 I HA 0.181 4.350 4.170 -0.001 0.000 0.248 76 I C 1.634 177.743 176.117 -0.014 0.000 1.109 76 I CA 1.308 62.606 61.300 -0.004 0.000 1.425 76 I CB -0.101 37.907 38.000 0.013 0.000 1.094 76 I HN 0.504 nan 8.210 nan 0.000 0.425 77 I N -3.468 117.091 120.570 -0.018 0.000 2.785 77 I HA 0.372 4.542 4.170 -0.001 0.000 0.302 77 I C 0.032 176.102 176.117 -0.078 0.000 1.069 77 I CA -0.750 60.522 61.300 -0.047 0.000 1.045 77 I CB 1.975 39.971 38.000 -0.007 0.000 1.236 77 I HN -0.162 nan 8.210 nan 0.000 0.429 78 D N 1.986 122.285 120.400 -0.169 0.000 2.183 78 D HA -0.044 4.596 4.640 -0.001 0.000 0.203 78 D C 0.395 176.638 176.300 -0.095 0.000 0.969 78 D CA 1.559 55.454 54.000 -0.175 0.000 0.842 78 D CB 0.541 41.145 40.800 -0.327 0.000 0.957 78 D HN 0.753 nan 8.370 nan 0.000 0.484 79 E N -1.328 118.826 120.200 -0.078 0.000 2.409 79 E HA 0.476 4.826 4.350 -0.001 0.000 0.280 79 E C -1.313 175.356 176.600 0.113 0.000 1.079 79 E CA -0.637 55.795 56.400 0.053 0.000 0.840 79 E CB 1.512 31.281 29.700 0.116 0.000 1.309 79 E HN 0.061 nan 8.360 nan 0.000 0.447 80 G N 0.048 109.009 108.800 0.267 0.000 2.749 80 G HA2 0.689 4.648 3.960 -0.001 0.000 0.300 80 G HA3 0.689 4.648 3.960 -0.001 0.000 0.300 80 G C -1.190 173.983 174.900 0.455 0.000 1.352 80 G CA 0.187 45.527 45.100 0.400 0.000 0.789 80 G HN 0.514 nan 8.290 nan 0.000 0.509 81 T N -2.573 112.206 114.554 0.375 0.000 2.775 81 T HA 0.494 4.843 4.350 -0.001 0.000 0.320 81 T C 0.482 175.343 174.700 0.269 0.000 1.597 81 T CA 0.848 63.098 62.100 0.250 0.000 1.022 81 T CB 1.127 70.067 68.868 0.121 0.000 1.485 81 T HN 1.382 nan 8.240 nan 0.000 0.494 82 T N -0.549 114.127 114.554 0.203 0.000 3.044 82 T HA 0.371 4.721 4.350 -0.001 0.000 0.260 82 T C 0.317 175.211 174.700 0.323 0.000 1.019 82 T CA -0.168 62.061 62.100 0.216 0.000 0.921 82 T CB 0.156 69.082 68.868 0.097 0.000 1.053 82 T HN 0.358 nan 8.240 nan 0.000 0.533 83 S N 1.539 117.360 115.700 0.201 0.000 2.420 83 S HA 0.453 4.923 4.470 -0.001 0.000 0.313 83 S C 1.019 175.551 174.600 -0.114 0.000 1.079 83 S CA -0.750 57.490 58.200 0.067 0.000 1.104 83 S CB 0.938 64.134 63.200 -0.008 0.000 0.969 83 S HN 0.449 nan 8.310 nan 0.000 0.471 84 I N 3.511 123.920 120.570 -0.268 0.000 2.335 84 I HA -0.253 3.917 4.170 -0.001 0.000 0.251 84 I C 2.161 178.046 176.117 -0.386 0.000 1.129 84 I CA 1.403 62.289 61.300 -0.690 0.000 1.402 84 I CB -0.157 37.485 38.000 -0.596 0.000 1.069 84 I HN 0.743 nan 8.210 nan 0.000 0.424 85 A N 0.663 123.357 122.820 -0.209 0.000 1.930 85 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 85 A C 2.202 179.670 177.584 -0.193 0.000 1.175 85 A CA 1.441 53.394 52.037 -0.140 0.000 0.627 85 A CB -0.468 18.490 19.000 -0.069 0.000 0.815 85 A HN 0.434 nan 8.150 nan 0.000 0.443 86 K N -0.003 120.258 120.400 -0.232 0.000 2.515 86 K HA 0.017 4.337 4.320 -0.001 0.000 0.196 86 K C 1.472 177.753 176.600 -0.532 0.000 1.038 86 K CA 0.693 56.793 56.287 -0.311 0.000 0.967 86 K CB -0.215 32.121 32.500 -0.273 0.000 0.780 86 K HN 0.338 nan 8.250 nan 0.000 0.483 87 V N 2.310 121.933 119.914 -0.484 0.000 2.490 87 V HA -0.274 3.846 4.120 -0.001 0.000 0.250 87 V C 2.326 178.194 176.094 -0.376 0.000 1.061 87 V CA 2.141 64.132 62.300 -0.514 0.000 1.064 87 V CB -0.608 31.020 31.823 -0.327 0.000 0.670 87 V HN 0.513 nan 8.190 nan 0.000 0.461 88 E N 0.083 120.126 120.200 -0.262 0.000 2.204 88 E HA -0.281 4.069 4.350 -0.001 0.000 0.195 88 E C 1.442 177.953 176.600 -0.148 0.000 0.990 88 E CA 1.652 57.960 56.400 -0.154 0.000 0.821 88 E CB -0.386 29.252 29.700 -0.103 0.000 0.750 88 E HN 0.514 nan 8.360 nan 0.000 0.477 89 D N 0.239 120.494 120.400 -0.242 0.000 2.264 89 D HA -0.091 4.548 4.640 -0.001 0.000 0.208 89 D C 1.382 177.656 176.300 -0.044 0.000 0.966 89 D CA 0.810 54.716 54.000 -0.156 0.000 0.864 89 D CB -0.218 40.463 40.800 -0.198 0.000 0.933 89 D HN 0.395 nan 8.370 nan 0.000 0.499 90 F N -0.006 119.747 119.950 -0.328 0.000 2.512 90 F HA -0.029 4.497 4.527 -0.001 0.000 0.296 90 F C 1.328 176.947 175.800 -0.301 0.000 1.110 90 F CA 0.017 57.639 58.000 -0.631 0.000 1.446 90 F CB 0.219 38.750 39.000 -0.781 0.000 1.092 90 F HN -0.238 nan 8.300 nan 0.000 0.554 91 S N 1.082 116.797 115.700 0.025 0.000 3.608 91 S HA -0.135 4.335 4.470 -0.001 0.000 0.382 91 S C -2.573 172.084 174.600 0.094 0.000 0.945 91 S CA -0.651 57.575 58.200 0.043 0.000 1.256 91 S CB -1.337 61.891 63.200 0.047 0.000 0.913 91 S HN -0.015 nan 8.310 nan 0.000 0.518 92 P HA 0.199 nan 4.420 nan 0.000 0.267 92 P C 0.481 177.851 177.300 0.116 0.000 1.205 92 P CA 0.026 63.217 63.100 0.152 0.000 0.765 92 P CB 0.434 32.216 31.700 0.137 0.000 0.828 93 D N 1.896 122.391 120.400 0.158 0.000 2.441 93 D HA 0.076 4.715 4.640 -0.001 0.000 0.210 93 D C -0.398 176.024 176.300 0.204 0.000 1.102 93 D CA 0.180 54.266 54.000 0.143 0.000 0.840 93 D CB 0.206 41.091 40.800 0.141 0.000 0.990 93 D HN 0.257 nan 8.370 nan 0.000 0.505 94 F N 1.410 121.375 119.950 0.024 0.000 2.653 94 F HA 0.372 4.899 4.527 -0.001 0.000 0.327 94 F C -1.305 174.482 175.800 -0.021 0.000 1.195 94 F CA -0.734 57.254 58.000 -0.020 0.000 0.993 94 F CB 1.638 40.615 39.000 -0.038 0.000 1.259 94 F HN -0.318 nan 8.300 nan 0.000 0.478 98 S N -0.389 115.317 115.700 0.010 0.000 2.941 98 S HA 0.279 4.749 4.470 -0.001 0.000 0.251 98 S C 0.371 175.069 174.600 0.163 0.000 1.029 98 S CA -0.076 58.194 58.200 0.116 0.000 1.062 98 S CB 0.722 63.966 63.200 0.073 0.000 0.977 98 S HN 0.640 nan 8.310 nan 0.000 0.552 99 S N 1.239 117.090 115.700 0.252 0.000 2.758 99 S HA 0.720 5.190 4.470 -0.001 0.000 0.292 99 S C -3.177 171.546 174.600 0.205 0.000 1.131 99 S CA -1.784 56.536 58.200 0.201 0.000 0.997 99 S CB -0.089 63.213 63.200 0.170 0.000 1.111 99 S HN -0.059 nan 8.310 nan 0.000 0.552 100 P HA 0.115 nan 4.420 nan 0.000 0.265 100 P C 0.873 177.978 177.300 -0.325 0.000 1.193 100 P CA -0.174 62.856 63.100 -0.118 0.000 0.765 100 P CB 0.349 31.996 31.700 -0.088 0.000 0.823 101 V N 4.307 123.819 119.914 -0.671 0.000 2.380 101 V HA -0.274 3.846 4.120 -0.001 0.000 0.251 101 V C 2.251 177.941 176.094 -0.673 0.000 1.063 101 V CA 2.307 63.867 62.300 -1.233 0.000 1.055 101 V CB -1.087 30.212 31.823 -0.874 0.000 0.657 101 V HN 0.665 nan 8.190 nan 0.000 0.455 102 R N 1.191 121.487 120.500 -0.342 0.000 2.328 102 R HA -0.100 4.240 4.340 -0.001 0.000 0.207 102 R C 1.647 177.907 176.300 -0.066 0.000 1.056 102 R CA 1.496 57.494 56.100 -0.171 0.000 1.016 102 R CB -0.802 29.425 30.300 -0.122 0.000 0.872 102 R HN 0.624 nan 8.270 nan 0.000 0.471 103 T N -3.575 110.971 114.554 -0.012 0.000 3.069 103 T HA 0.146 4.496 4.350 -0.001 0.000 0.252 103 T C 1.143 175.993 174.700 0.250 0.000 1.053 103 T CA -0.426 61.740 62.100 0.110 0.000 0.964 103 T CB -0.138 68.804 68.868 0.124 0.000 1.005 103 T HN 0.044 nan 8.240 nan 0.000 0.532 104 F N 2.824 122.738 119.950 -0.059 0.000 2.075 104 F HA 0.192 4.719 4.527 -0.000 0.000 0.297 104 F C 2.627 178.366 175.800 -0.101 0.000 1.113 104 F CA 0.546 58.497 58.000 -0.081 0.000 1.218 104 F CB -0.683 38.252 39.000 -0.109 0.000 0.984 104 F HN 0.168 nan 8.300 nan 0.000 0.472 105 R N 0.189 120.754 120.500 0.109 0.000 2.073 105 R HA -0.183 4.156 4.340 -0.001 0.000 0.234 105 R C 1.978 178.275 176.300 -0.005 0.000 1.134 105 R CA 1.813 57.918 56.100 0.009 0.000 0.952 105 R CB -0.549 29.749 30.300 -0.003 0.000 0.850 105 R HN 0.251 nan 8.270 nan 0.000 0.433 106 E N 0.644 120.855 120.200 0.019 0.000 2.077 106 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 106 E C 1.922 178.519 176.600 -0.006 0.000 0.989 106 E CA 1.057 57.465 56.400 0.013 0.000 0.800 106 E CB -0.149 29.570 29.700 0.031 0.000 0.746 106 E HN 0.338 nan 8.360 nan 0.000 0.452 107 I N 0.613 121.189 120.570 0.009 0.000 2.233 107 I HA -0.226 3.944 4.170 -0.001 0.000 0.243 107 I C 2.353 178.401 176.117 -0.114 0.000 1.093 107 I CA 0.879 62.165 61.300 -0.024 0.000 1.380 107 I CB -0.365 37.655 38.000 0.033 0.000 1.067 107 I HN 0.115 nan 8.210 nan 0.000 0.413 108 A N 0.973 123.720 122.820 -0.120 0.000 1.883 108 A HA -0.302 4.018 4.320 -0.001 0.000 0.217 108 A C 2.386 179.857 177.584 -0.189 0.000 1.186 108 A CA 2.176 54.111 52.037 -0.170 0.000 0.624 108 A CB -0.651 18.238 19.000 -0.185 0.000 0.822 108 A HN 0.357 nan 8.150 nan 0.000 0.444 109 K N -0.147 120.165 120.400 -0.146 0.000 2.063 109 K HA -0.207 4.112 4.320 -0.001 0.000 0.208 109 K C 1.969 178.392 176.600 -0.295 0.000 1.048 109 K CA 1.925 58.131 56.287 -0.135 0.000 0.928 109 K CB -0.177 32.295 32.500 -0.047 0.000 0.713 109 K HN 0.495 nan 8.250 nan 0.000 0.442 110 K N 0.256 120.455 120.400 -0.334 0.000 2.155 110 K HA -0.033 4.287 4.320 -0.001 0.000 0.203 110 K C 2.009 178.039 176.600 -0.949 0.000 1.052 110 K CA 0.857 56.764 56.287 -0.633 0.000 0.948 110 K CB 0.050 32.404 32.500 -0.242 0.000 0.728 110 K HN 0.165 nan 8.250 nan 0.000 0.448 111 L N 1.140 122.044 121.223 -0.531 0.000 2.313 111 L HA -0.096 4.244 4.340 -0.001 0.000 0.214 111 L C 2.355 178.997 176.870 -0.380 0.000 1.119 111 L CA 0.698 55.293 54.840 -0.409 0.000 0.809 111 L CB -0.420 41.486 42.059 -0.255 0.000 0.933 111 L HN 0.231 nan 8.230 nan 0.000 0.449 112 S N 0.228 115.691 115.700 -0.396 0.000 2.419 112 S HA -0.226 4.243 4.470 -0.001 0.000 0.235 112 S C 1.674 176.198 174.600 -0.127 0.000 1.019 112 S CA 1.340 59.411 58.200 -0.215 0.000 0.982 112 S CB -0.529 62.590 63.200 -0.135 0.000 0.789 112 S HN 0.652 nan 8.310 nan 0.000 0.490 113 Y N -0.930 119.342 120.300 -0.046 0.000 2.444 113 Y HA 0.583 5.132 4.550 -0.000 0.000 0.249 113 Y C 1.504 177.374 175.900 -0.051 0.000 1.134 113 Y CA -1.285 56.789 58.100 -0.043 0.000 1.261 113 Y CB -0.420 38.016 38.460 -0.040 0.000 1.143 113 Y HN 0.194 nan 8.280 nan 0.000 0.523 114 I N 0.295 120.837 120.570 -0.048 0.000 2.731 114 I HA 0.027 4.197 4.170 -0.001 0.000 0.260 114 I C 0.758 176.848 176.117 -0.045 0.000 1.138 114 I CA 0.264 61.556 61.300 -0.013 0.000 1.461 114 I CB 0.167 38.092 38.000 -0.124 0.000 1.128 114 I HN 0.021 nan 8.210 nan 0.000 0.438 115 L N 0.883 122.058 121.223 -0.080 0.000 2.439 115 L HA 0.168 4.508 4.340 -0.001 0.000 0.261 115 L C 0.829 177.687 176.870 -0.020 0.000 1.153 115 L CA -0.337 54.472 54.840 -0.052 0.000 0.808 115 L CB 0.899 42.916 42.059 -0.069 0.000 1.126 115 L HN 0.217 nan 8.230 nan 0.000 0.460 116 S N -0.047 115.650 115.700 -0.006 0.000 2.645 116 S HA 0.152 4.621 4.470 -0.001 0.000 0.266 116 S C 0.548 175.150 174.600 0.004 0.000 1.258 116 S CA -0.674 57.529 58.200 0.005 0.000 0.990 116 S CB 1.161 64.369 63.200 0.013 0.000 0.967 116 S HN 0.602 nan 8.310 nan 0.000 0.556 117 E N 0.123 120.328 120.200 0.009 0.000 2.347 117 E HA -0.011 4.339 4.350 -0.001 0.000 0.196 117 E C 0.836 177.443 176.600 0.012 0.000 1.008 117 E CA 0.907 57.312 56.400 0.009 0.000 0.852 117 E CB -0.203 29.504 29.700 0.012 0.000 0.783 117 E HN 0.805 nan 8.360 nan 0.000 0.505 118 D N 0.155 120.564 120.400 0.016 0.000 2.340 118 D HA 0.094 4.734 4.640 -0.001 0.000 0.220 118 D C 0.066 176.382 176.300 0.028 0.000 1.039 118 D CA 0.089 54.102 54.000 0.022 0.000 0.866 118 D CB 0.100 40.916 40.800 0.026 0.000 0.913 118 D HN 0.141 nan 8.370 nan 0.000 0.523 119 A N -0.560 122.272 122.820 0.019 0.000 2.351 119 A HA 0.534 4.853 4.320 -0.001 0.000 0.257 119 A C 0.210 177.791 177.584 -0.005 0.000 1.087 119 A CA -0.207 51.840 52.037 0.018 0.000 0.798 119 A CB 0.606 19.607 19.000 0.001 0.000 1.033 119 A HN 0.192 nan 8.150 nan 0.000 0.488 120 T N 1.318 115.860 114.554 -0.021 0.000 2.779 120 T HA 0.524 4.873 4.350 -0.001 0.000 0.280 120 T C -0.616 173.920 174.700 -0.273 0.000 0.987 120 T CA -0.257 61.785 62.100 -0.097 0.000 0.966 120 T CB 1.090 69.948 68.868 -0.016 0.000 0.933 120 T HN 0.438 nan 8.240 nan 0.000 0.442 121 V N 3.054 122.824 119.914 -0.240 0.000 2.495 121 V HA 0.782 4.901 4.120 -0.001 0.000 0.298 121 V C 0.276 176.146 176.094 -0.375 0.000 1.031 121 V CA -0.537 61.603 62.300 -0.267 0.000 0.871 121 V CB 1.877 33.674 31.823 -0.043 0.000 0.988 121 V HN 0.967 nan 8.190 nan 0.000 0.432 122 T N 2.683 116.947 114.554 -0.483 0.000 2.812 122 T HA 0.632 4.981 4.350 -0.001 0.000 0.294 122 T C -1.977 172.530 174.700 -0.322 0.000 1.159 122 T CA -0.474 61.318 62.100 -0.514 0.000 1.008 122 T CB 1.977 70.558 68.868 -0.477 0.000 1.289 122 T HN 0.957 nan 8.240 nan 0.000 0.514 123 D N 0.122 120.408 120.400 -0.191 0.000 2.652 123 D HA 0.316 4.955 4.640 -0.001 0.000 0.285 123 D C -0.390 175.946 176.300 0.060 0.000 1.173 123 D CA -0.568 53.384 54.000 -0.079 0.000 0.981 123 D CB 1.359 42.176 40.800 0.029 0.000 1.440 123 D HN 0.577 nan 8.370 nan 0.000 0.485 124 Q N -0.385 119.495 119.800 0.134 0.000 2.189 124 Q HA 0.277 4.616 4.340 -0.001 0.000 0.223 124 Q C 0.908 176.979 176.000 0.119 0.000 0.828 124 Q CA -0.376 55.525 55.803 0.164 0.000 0.967 124 Q CB 1.503 30.352 28.738 0.185 0.000 1.139 124 Q HN 0.618 nan 8.270 nan 0.000 0.497 125 G N 0.809 109.720 108.800 0.184 0.000 2.341 125 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.231 125 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.231 125 G C 0.553 175.240 174.900 -0.355 0.000 1.206 125 G CA -0.054 45.021 45.100 -0.042 0.000 0.865 125 G HN 0.124 nan 8.290 nan 0.000 0.515 126 S N -0.053 115.347 115.700 -0.501 0.000 2.489 126 S HA 0.029 4.498 4.470 -0.001 0.000 0.228 126 S C 1.139 175.403 174.600 -0.560 0.000 0.995 126 S CA 0.803 58.531 58.200 -0.787 0.000 0.934 126 S CB -0.184 62.655 63.200 -0.601 0.000 0.771 126 S HN 0.863 nan 8.310 nan 0.000 0.522 127 V N -1.093 118.603 119.914 -0.363 0.000 2.715 127 V HA 0.666 4.786 4.120 -0.001 0.000 0.310 127 V C -0.057 175.919 176.094 -0.196 0.000 1.054 127 V CA -0.928 61.279 62.300 -0.154 0.000 0.928 127 V CB 2.083 33.827 31.823 -0.132 0.000 1.007 127 V HN -0.136 nan 8.190 nan 0.000 0.437 128 K N 2.135 122.440 120.400 -0.158 0.000 4.450 128 K HA 0.568 4.888 4.320 -0.001 0.000 0.247 128 K C 1.277 177.836 176.600 -0.068 0.000 1.242 128 K CA 0.198 56.373 56.287 -0.186 0.000 1.820 128 K CB -0.369 31.892 32.500 -0.398 0.000 2.701 128 K HN 1.290 nan 8.250 nan 0.000 0.569 129 G N 2.447 111.232 108.800 -0.026 0.000 2.661 129 G HA2 -0.444 3.515 3.960 -0.001 0.000 0.327 129 G HA3 -0.444 3.515 3.960 -0.001 0.000 0.327 129 G C 0.974 175.864 174.900 -0.016 0.000 1.320 129 G CA 1.499 46.620 45.100 0.035 0.000 0.997 129 G HN 0.465 nan 8.290 nan 0.000 0.543 130 K N -0.380 120.086 120.400 0.111 0.000 2.173 130 K HA -0.144 4.176 4.320 -0.001 0.000 0.207 130 K C 2.674 179.311 176.600 0.062 0.000 1.046 130 K CA 2.154 58.538 56.287 0.163 0.000 0.929 130 K CB -0.289 32.287 32.500 0.127 0.000 0.720 130 K HN 0.393 nan 8.250 nan 0.000 0.453 131 L N 0.765 121.981 121.223 -0.012 0.000 2.083 131 L HA -0.156 4.184 4.340 -0.001 0.000 0.209 131 L C 1.993 178.795 176.870 -0.113 0.000 1.083 131 L CA 1.382 56.191 54.840 -0.051 0.000 0.752 131 L CB -0.372 41.658 42.059 -0.049 0.000 0.899 131 L HN -0.009 nan 8.230 nan 0.000 0.433 132 V N -0.897 118.931 119.914 -0.144 0.000 2.295 132 V HA -0.331 3.789 4.120 -0.001 0.000 0.246 132 V C 2.323 178.315 176.094 -0.170 0.000 1.049 132 V CA 2.010 64.229 62.300 -0.136 0.000 1.024 132 V CB -0.887 30.792 31.823 -0.241 0.000 0.648 132 V HN 0.433 nan 8.190 nan 0.000 0.447 133 Y N 0.355 120.666 120.300 0.019 0.000 2.242 133 Y HA -0.141 4.408 4.550 -0.001 0.000 0.291 133 Y C 2.475 178.349 175.900 -0.043 0.000 1.137 133 Y CA 1.050 59.153 58.100 0.005 0.000 1.181 133 Y CB -0.769 37.700 38.460 0.016 0.000 0.989 133 Y HN 0.298 nan 8.280 nan 0.000 0.527 134 D N -0.166 120.275 120.400 0.068 0.000 2.178 134 D HA -0.117 4.523 4.640 -0.001 0.000 0.202 134 D C 2.164 178.397 176.300 -0.112 0.000 0.974 134 D CA 1.017 55.011 54.000 -0.009 0.000 0.841 134 D CB -0.233 40.556 40.800 -0.019 0.000 0.953 134 D HN 0.315 nan 8.370 nan 0.000 0.478 135 L N 0.593 121.658 121.223 -0.264 0.000 2.179 135 L HA -0.054 4.286 4.340 -0.001 0.000 0.208 135 L C 2.261 178.920 176.870 -0.351 0.000 1.096 135 L CA 0.764 55.301 54.840 -0.504 0.000 0.779 135 L CB -0.204 41.120 42.059 -1.226 0.000 0.922 135 L HN -0.040 nan 8.230 nan 0.000 0.443 136 E N 0.254 120.361 120.200 -0.156 0.000 2.077 136 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 136 E C 1.646 178.258 176.600 0.019 0.000 0.989 136 E CA 0.946 57.370 56.400 0.040 0.000 0.800 136 E CB -0.084 29.703 29.700 0.146 0.000 0.746 136 E HN 0.469 nan 8.360 nan 0.000 0.452 137 N N 0.479 119.183 118.700 0.008 0.000 2.520 137 N HA -0.061 4.678 4.740 -0.001 0.000 0.185 137 N C 1.645 177.145 175.510 -0.017 0.000 1.068 137 N CA 0.801 53.855 53.050 0.007 0.000 0.911 137 N CB 0.193 38.688 38.487 0.014 0.000 0.961 137 N HN 0.266 nan 8.380 nan 0.000 0.446 138 I N -0.240 120.298 120.570 -0.052 0.000 2.729 138 I HA -0.007 4.163 4.170 -0.001 0.000 0.256 138 I C 1.506 177.588 176.117 -0.059 0.000 1.115 138 I CA 0.508 61.771 61.300 -0.062 0.000 1.446 138 I CB 0.190 38.130 38.000 -0.100 0.000 1.176 138 I HN -0.055 nan 8.210 nan 0.000 0.446 139 L N 0.280 121.464 121.223 -0.065 0.000 2.585 139 L HA 0.330 4.669 4.340 -0.001 0.000 0.226 139 L C 1.311 178.188 176.870 0.011 0.000 1.113 139 L CA 0.196 55.017 54.840 -0.033 0.000 0.876 139 L CB -0.358 41.689 42.059 -0.019 0.000 1.072 139 L HN 0.416 nan 8.230 nan 0.000 0.468 140 G N 0.766 109.579 108.800 0.021 0.000 2.564 140 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.273 140 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.273 140 G C 0.714 175.649 174.900 0.059 0.000 1.242 140 G CA 0.022 45.144 45.100 0.037 0.000 0.951 140 G HN 0.101 nan 8.290 nan 0.000 0.564 141 K N 0.739 121.165 120.400 0.043 0.000 2.520 141 K HA -0.058 4.261 4.320 -0.001 0.000 0.197 141 K C 2.552 179.173 176.600 0.035 0.000 1.043 141 K CA 1.325 57.635 56.287 0.039 0.000 0.944 141 K CB -0.214 32.301 32.500 0.025 0.000 0.770 141 K HN 0.536 nan 8.250 nan 0.000 0.480 142 R N -0.730 119.795 120.500 0.042 0.000 2.119 142 R HA 0.002 4.341 4.340 -0.001 0.000 0.222 142 R C 0.841 177.160 176.300 0.032 0.000 1.088 142 R CA 0.142 56.257 56.100 0.025 0.000 0.984 142 R CB -0.053 30.255 30.300 0.013 0.000 0.884 142 R HN -0.000 nan 8.270 nan 0.000 0.447 143 F N 0.787 120.690 119.950 -0.077 0.000 2.399 143 F HA 0.239 4.766 4.527 -0.001 0.000 0.342 143 F C -0.389 175.365 175.800 -0.076 0.000 1.106 143 F CA -0.472 57.471 58.000 -0.096 0.000 1.196 143 F CB 0.972 39.918 39.000 -0.091 0.000 1.163 143 F HN -0.387 nan 8.300 nan 0.000 0.547 144 V N 5.213 124.402 119.914 -1.207 0.000 2.532 144 V HA 0.395 4.514 4.120 -0.001 0.000 0.294 144 V C 0.144 175.545 176.094 -1.156 0.000 1.036 144 V CA -0.831 60.970 62.300 -0.831 0.000 0.876 144 V CB 1.315 32.900 31.823 -0.397 0.000 1.012 144 V HN 1.030 nan 8.190 nan 0.000 0.432 145 G N 2.725 111.076 108.800 -0.748 0.000 2.406 145 G HA2 0.575 4.535 3.960 -0.001 0.000 0.251 145 G HA3 0.575 4.535 3.960 -0.001 0.000 0.251 145 G C 0.167 174.969 174.900 -0.163 0.000 1.271 145 G CA 0.432 45.328 45.100 -0.340 0.000 0.859 145 G HN 1.123 nan 8.290 nan 0.000 0.540 146 G N 0.052 108.808 108.800 -0.073 0.000 2.696 146 G HA2 0.606 4.565 3.960 -0.001 0.000 0.295 146 G HA3 0.606 4.565 3.960 -0.001 0.000 0.295 146 G C -1.618 173.297 174.900 0.024 0.000 1.398 146 G CA -0.671 44.426 45.100 -0.004 0.000 0.920 146 G HN 0.878 nan 8.290 nan 0.000 0.492 147 H N 1.750 120.709 119.070 -0.184 0.000 3.275 147 H HA 0.378 4.933 4.556 -0.001 0.000 0.326 147 H C -2.866 172.302 175.328 -0.266 0.000 1.096 147 H CA -1.679 54.258 56.048 -0.185 0.000 1.579 147 H CB 3.219 32.889 29.762 -0.153 0.000 1.834 147 H HN 0.390 nan 8.280 nan 0.000 0.510 148 P HA 0.125 nan 4.420 nan 0.000 0.286 148 P C 0.034 177.196 177.300 -0.231 0.000 1.269 148 P CA -0.566 62.319 63.100 -0.359 0.000 0.787 148 P CB 1.701 33.224 31.700 -0.293 0.000 0.920 149 I N 2.917 123.321 120.570 -0.276 0.000 2.204 149 I HA 0.137 4.306 4.170 -0.001 0.000 0.285 149 I C 1.038 177.144 176.117 -0.018 0.000 1.112 149 I CA -0.688 60.505 61.300 -0.177 0.000 1.502 149 I CB -0.978 36.938 38.000 -0.140 0.000 1.499 149 I HN 0.317 nan 8.210 nan 0.000 0.661 150 A N 3.507 126.351 122.820 0.039 0.000 2.805 150 A HA 0.479 4.798 4.320 -0.001 0.000 0.301 150 A C 1.285 178.915 177.584 0.077 0.000 1.557 150 A CA -0.356 51.704 52.037 0.038 0.000 1.254 150 A CB -0.645 18.335 19.000 -0.033 0.000 1.114 150 A HN 0.670 nan 8.150 nan 0.000 0.553 151 G N 1.762 110.599 108.800 0.062 0.000 2.198 151 G HA2 0.374 4.333 3.960 -0.001 0.000 0.280 151 G HA3 0.374 4.333 3.960 -0.001 0.000 0.280 151 G C 0.241 175.192 174.900 0.085 0.000 0.954 151 G CA 1.245 46.389 45.100 0.074 0.000 1.281 151 G HN 1.320 nan 8.290 nan 0.000 0.373 152 T N 1.275 115.893 114.554 0.108 0.000 3.247 152 T HA 0.260 4.610 4.350 -0.001 0.000 0.395 152 T C -1.163 173.574 174.700 0.062 0.000 1.772 152 T CA -0.730 61.416 62.100 0.077 0.000 1.117 152 T CB 0.983 69.936 68.868 0.143 0.000 1.626 152 T HN 0.467 nan 8.240 nan 0.000 0.481 153 E N 4.035 124.215 120.200 -0.032 0.000 3.406 153 E HA 0.391 4.741 4.350 -0.001 0.000 0.210 153 E C -0.459 176.021 176.600 -0.200 0.000 1.167 153 E CA -0.678 55.705 56.400 -0.028 0.000 1.132 153 E CB 0.653 30.390 29.700 0.061 0.000 1.309 153 E HN 0.564 nan 8.360 nan 0.000 0.424 154 K N 0.291 120.417 120.400 -0.457 0.000 2.258 154 K HA 0.645 4.964 4.320 -0.001 0.000 0.236 154 K C -0.417 175.847 176.600 -0.560 0.000 1.008 154 K CA -0.971 54.890 56.287 -0.711 0.000 0.869 154 K CB 1.976 33.759 32.500 -1.194 0.000 1.171 154 K HN 0.095 nan 8.250 nan 0.000 0.447 155 S N -0.367 115.089 115.700 -0.407 0.000 2.546 155 S HA 0.718 5.187 4.470 -0.001 0.000 0.272 155 S C -1.454 173.232 174.600 0.144 0.000 1.140 155 S CA 0.072 58.235 58.200 -0.062 0.000 0.920 155 S CB 1.451 64.637 63.200 -0.023 0.000 1.083 155 S HN 0.928 nan 8.310 nan 0.000 0.476 156 G N 1.865 110.830 108.800 0.275 0.000 3.055 156 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.685 156 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.685 156 G C 0.263 175.370 174.900 0.345 0.000 1.212 156 G CA -0.266 45.026 45.100 0.320 0.000 0.822 156 G HN 1.372 nan 8.290 nan 0.000 0.610 157 V N 1.769 121.808 119.914 0.208 0.000 2.594 157 V HA -0.095 4.024 4.120 -0.001 0.000 0.253 157 V C 2.465 178.631 176.094 0.120 0.000 1.069 157 V CA 3.047 65.449 62.300 0.171 0.000 1.082 157 V CB -0.313 31.569 31.823 0.099 0.000 0.680 157 V HN 0.914 nan 8.190 nan 0.000 0.469 158 E N -1.547 118.661 120.200 0.013 0.000 2.409 158 E HA -0.215 4.135 4.350 -0.001 0.000 0.198 158 E C 1.292 177.770 176.600 -0.204 0.000 1.024 158 E CA 1.247 57.557 56.400 -0.149 0.000 0.861 158 E CB -0.358 29.160 29.700 -0.303 0.000 0.788 158 E HN 0.767 nan 8.360 nan 0.000 0.521 159 Y N 1.813 122.205 120.300 0.152 0.000 2.485 159 Y HA 0.143 4.692 4.550 -0.000 0.000 0.260 159 Y C 0.841 176.980 175.900 0.398 0.000 1.173 159 Y CA -0.321 57.886 58.100 0.179 0.000 1.252 159 Y CB 0.425 38.905 38.460 0.034 0.000 1.123 159 Y HN 0.005 nan 8.280 nan 0.000 0.524 160 S N 0.971 116.932 115.700 0.435 0.000 2.562 160 S HA 0.470 4.940 4.470 -0.001 0.000 0.281 160 S C -0.463 174.225 174.600 0.146 0.000 1.333 160 S CA -0.460 57.883 58.200 0.238 0.000 1.052 160 S CB 0.746 63.994 63.200 0.081 0.000 0.884 160 S HN 0.257 nan 8.310 nan 0.000 0.506 161 L N 1.661 122.913 121.223 0.049 0.000 2.341 161 L HA 0.450 4.789 4.340 -0.001 0.000 0.267 161 L C 0.317 177.174 176.870 -0.020 0.000 1.009 161 L CA -0.947 53.914 54.840 0.035 0.000 0.819 161 L CB 1.804 43.899 42.059 0.059 0.000 1.323 161 L HN 0.857 nan 8.230 nan 0.000 0.425 162 D N -1.175 119.226 120.400 0.002 0.000 2.340 162 D HA -0.090 4.550 4.640 -0.001 0.000 0.220 162 D C 0.671 176.982 176.300 0.018 0.000 1.039 162 D CA 0.145 54.148 54.000 0.005 0.000 0.866 162 D CB 0.023 40.824 40.800 0.003 0.000 0.913 162 D HN 0.572 nan 8.370 nan 0.000 0.523 163 N N 0.316 119.019 118.700 0.005 0.000 2.184 163 N HA -0.017 4.722 4.740 -0.001 0.000 0.234 163 N C 1.223 176.722 175.510 -0.020 0.000 1.282 163 N CA -0.322 52.740 53.050 0.021 0.000 0.877 163 N CB -0.109 38.391 38.487 0.022 0.000 1.184 163 N HN 0.100 nan 8.380 nan 0.000 0.510 164 L N 0.949 122.092 121.223 -0.133 0.000 2.089 164 L HA -0.139 4.201 4.340 -0.001 0.000 0.213 164 L C 1.084 177.762 176.870 -0.320 0.000 1.079 164 L CA 1.911 56.570 54.840 -0.302 0.000 0.758 164 L CB -0.669 41.025 42.059 -0.608 0.000 0.891 164 L HN 0.146 nan 8.230 nan 0.000 0.433 165 Y N -0.913 119.439 120.300 0.086 0.000 2.482 165 Y HA 0.194 4.743 4.550 -0.001 0.000 0.270 165 Y C 0.857 176.795 175.900 0.063 0.000 1.152 165 Y CA -0.750 57.404 58.100 0.090 0.000 1.292 165 Y CB -0.456 38.125 38.460 0.201 0.000 1.070 165 Y HN 0.030 nan 8.280 nan 0.000 0.528 166 E N 1.202 121.498 120.200 0.160 0.000 2.614 166 E HA 0.030 4.380 4.350 -0.001 0.000 0.245 166 E C 1.385 178.029 176.600 0.073 0.000 1.039 166 E CA 1.093 57.556 56.400 0.105 0.000 0.948 166 E CB 0.002 29.742 29.700 0.067 0.000 0.937 166 E HN 0.625 nan 8.360 nan 0.000 0.498 167 G N 3.272 112.112 108.800 0.068 0.000 2.234 167 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.260 167 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.260 167 G C 0.399 175.319 174.900 0.033 0.000 0.987 167 G CA 0.641 45.765 45.100 0.041 0.000 0.625 167 G HN 0.401 nan 8.290 nan 0.000 0.532 168 K N 1.228 121.658 120.400 0.051 0.000 2.202 168 K HA 0.585 4.904 4.320 -0.001 0.000 0.264 168 K C 0.831 177.428 176.600 -0.005 0.000 1.010 168 K CA -0.077 56.228 56.287 0.031 0.000 0.940 168 K CB 0.557 33.090 32.500 0.055 0.000 0.983 168 K HN 0.358 nan 8.250 nan 0.000 0.475 169 K N 0.493 120.870 120.400 -0.039 0.000 2.154 169 K HA 0.396 4.716 4.320 -0.001 0.000 0.264 169 K C -0.727 175.769 176.600 -0.173 0.000 1.008 169 K CA -0.640 55.598 56.287 -0.082 0.000 0.937 169 K CB 0.965 33.432 32.500 -0.056 0.000 1.002 169 K HN 0.115 nan 8.250 nan 0.000 0.469 170 V N 3.662 123.436 119.914 -0.234 0.000 2.524 170 V HA 0.249 4.368 4.120 -0.001 0.000 0.297 170 V C -0.935 174.996 176.094 -0.272 0.000 1.035 170 V CA -0.884 61.169 62.300 -0.411 0.000 0.867 170 V CB 1.380 32.765 31.823 -0.730 0.000 1.004 170 V HN 0.545 nan 8.190 nan 0.000 0.426 171 I N 5.837 126.292 120.570 -0.192 0.000 2.315 171 I HA 0.432 4.602 4.170 -0.001 0.000 0.291 171 I C -0.092 176.039 176.117 0.023 0.000 1.006 171 I CA 0.077 61.375 61.300 -0.003 0.000 1.265 171 I CB 1.235 39.352 38.000 0.194 0.000 1.387 171 I HN 0.385 nan 8.210 nan 0.000 0.475 172 L N 5.595 126.890 121.223 0.119 0.000 2.317 172 L HA 0.546 4.886 4.340 -0.001 0.000 0.281 172 L C 0.248 177.217 176.870 0.165 0.000 1.024 172 L CA -0.607 54.324 54.840 0.151 0.000 0.810 172 L CB 1.639 43.872 42.059 0.291 0.000 1.240 172 L HN 0.632 nan 8.230 nan 0.000 0.427 173 T N -0.500 114.077 114.554 0.038 0.000 3.375 173 T HA 0.380 4.730 4.350 -0.001 0.000 0.363 173 T C -2.218 172.455 174.700 -0.045 0.000 1.837 173 T CA -1.711 60.398 62.100 0.015 0.000 1.445 173 T CB 0.179 69.028 68.868 -0.032 0.000 1.089 173 T HN 0.269 nan 8.240 nan 0.000 0.722 174 P HA 0.375 nan 4.420 nan 0.000 0.274 174 P C -0.041 177.233 177.300 -0.044 0.000 1.237 174 P CA -0.001 63.028 63.100 -0.118 0.000 0.793 174 P CB 1.292 32.833 31.700 -0.265 0.000 0.977 175 T N -2.271 112.282 114.554 -0.002 0.000 2.804 175 T HA 0.397 4.747 4.350 -0.001 0.000 0.290 175 T C 1.061 175.789 174.700 0.048 0.000 1.099 175 T CA -0.694 61.450 62.100 0.074 0.000 1.011 175 T CB 1.181 70.167 68.868 0.197 0.000 1.291 175 T HN -0.009 nan 8.240 nan 0.000 0.523 176 K N 0.589 121.027 120.400 0.064 0.000 2.032 176 K HA -0.007 4.312 4.320 -0.001 0.000 0.209 176 K C 2.065 178.687 176.600 0.036 0.000 1.048 176 K CA 1.663 57.972 56.287 0.037 0.000 0.927 176 K CB -0.351 32.170 32.500 0.035 0.000 0.712 176 K HN 0.681 nan 8.250 nan 0.000 0.441 177 K N 0.457 120.893 120.400 0.060 0.000 2.442 177 K HA -0.031 4.288 4.320 -0.001 0.000 0.198 177 K C -0.367 176.262 176.600 0.048 0.000 1.042 177 K CA 0.613 56.934 56.287 0.057 0.000 0.958 177 K CB -0.011 32.538 32.500 0.082 0.000 0.766 177 K HN 0.070 nan 8.250 nan 0.000 0.474 178 T N 1.802 116.378 114.554 0.037 0.000 2.916 178 T HA -0.070 4.280 4.350 -0.001 0.000 0.303 178 T C -0.289 174.407 174.700 -0.007 0.000 1.025 178 T CA -0.165 61.940 62.100 0.008 0.000 1.142 178 T CB 0.863 69.713 68.868 -0.029 0.000 0.947 178 T HN 0.143 nan 8.240 nan 0.000 0.544 179 D N 2.566 122.961 120.400 -0.009 0.000 2.338 179 D HA 0.062 4.702 4.640 -0.001 0.000 0.255 179 D C 1.034 177.324 176.300 -0.016 0.000 1.237 179 D CA -0.389 53.607 54.000 -0.007 0.000 0.883 179 D CB 0.728 41.528 40.800 -0.000 0.000 1.087 179 D HN 0.240 nan 8.370 nan 0.000 0.485 180 K N 3.413 123.804 120.400 -0.014 0.000 2.103 180 K HA -0.163 4.157 4.320 -0.001 0.000 0.207 180 K C 1.634 178.235 176.600 0.002 0.000 1.048 180 K CA 1.107 57.385 56.287 -0.015 0.000 0.930 180 K CB 0.075 32.570 32.500 -0.008 0.000 0.716 180 K HN 0.523 nan 8.250 nan 0.000 0.444 181 K N 0.227 120.632 120.400 0.008 0.000 2.026 181 K HA -0.089 4.231 4.320 -0.001 0.000 0.208 181 K C 2.325 178.939 176.600 0.024 0.000 1.048 181 K CA 1.155 57.452 56.287 0.018 0.000 0.929 181 K CB -0.123 32.388 32.500 0.018 0.000 0.713 181 K HN 0.084 nan 8.250 nan 0.000 0.439 182 R N 0.610 121.120 120.500 0.016 0.000 2.092 182 R HA -0.084 4.256 4.340 -0.001 0.000 0.231 182 R C 2.360 178.673 176.300 0.022 0.000 1.119 182 R CA 0.781 56.893 56.100 0.020 0.000 0.970 182 R CB -0.382 29.913 30.300 -0.007 0.000 0.864 182 R HN 0.100 nan 8.270 nan 0.000 0.440 183 L N 1.862 123.086 121.223 0.002 0.000 1.989 183 L HA -0.205 4.134 4.340 -0.001 0.000 0.211 183 L C 1.676 178.594 176.870 0.080 0.000 1.071 183 L CA 1.909 56.755 54.840 0.011 0.000 0.749 183 L CB -0.363 41.664 42.059 -0.053 0.000 0.890 183 L HN -0.025 nan 8.230 nan 0.000 0.431 184 K N -0.756 119.687 120.400 0.071 0.000 2.152 184 K HA -0.199 4.121 4.320 -0.001 0.000 0.206 184 K C 2.024 178.675 176.600 0.083 0.000 1.048 184 K CA 1.564 57.908 56.287 0.094 0.000 0.933 184 K CB -0.567 31.972 32.500 0.066 0.000 0.721 184 K HN 0.305 nan 8.250 nan 0.000 0.447 185 L N 1.247 122.510 121.223 0.067 0.000 1.961 185 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 185 L C 2.112 179.023 176.870 0.069 0.000 1.072 185 L CA 1.567 56.440 54.840 0.054 0.000 0.749 185 L CB -0.656 41.445 42.059 0.069 0.000 0.889 185 L HN -0.127 nan 8.230 nan 0.000 0.432 186 V N 0.295 120.285 119.914 0.126 0.000 2.380 186 V HA -0.363 3.757 4.120 -0.001 0.000 0.251 186 V C 2.705 178.924 176.094 0.209 0.000 1.063 186 V CA 2.266 64.661 62.300 0.159 0.000 1.055 186 V CB -0.986 30.929 31.823 0.154 0.000 0.657 186 V HN 0.577 nan 8.190 nan 0.000 0.455 187 K N 0.067 120.595 120.400 0.213 0.000 2.026 187 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 187 K C 2.446 179.145 176.600 0.167 0.000 1.048 187 K CA 1.486 57.912 56.287 0.233 0.000 0.929 187 K CB -0.123 32.505 32.500 0.214 0.000 0.713 187 K HN 0.385 nan 8.250 nan 0.000 0.439 188 R N 0.333 120.889 120.500 0.094 0.000 2.073 188 R HA -0.124 4.215 4.340 -0.001 0.000 0.234 188 R C 2.419 178.729 176.300 0.016 0.000 1.134 188 R CA 1.490 57.617 56.100 0.046 0.000 0.952 188 R CB -0.768 29.540 30.300 0.013 0.000 0.850 188 R HN 0.187 nan 8.270 nan 0.000 0.433 189 V N 0.156 120.041 119.914 -0.050 0.000 2.287 189 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 189 V C 1.583 177.636 176.094 -0.069 0.000 1.053 189 V CA 1.803 64.008 62.300 -0.158 0.000 1.027 189 V CB -0.420 31.195 31.823 -0.347 0.000 0.646 189 V HN 0.442 nan 8.190 nan 0.000 0.447 190 W N 0.352 121.654 121.300 0.003 0.000 2.338 190 W HA -0.142 4.518 4.660 0.000 0.000 0.304 190 W C 2.635 179.137 176.519 -0.028 0.000 1.212 190 W CA 1.521 58.855 57.345 -0.018 0.000 1.264 190 W CB -0.098 29.345 29.460 -0.027 0.000 1.142 190 W HN 0.304 nan 8.180 nan 0.000 0.512 191 E N -0.139 120.196 120.200 0.225 0.000 2.150 191 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 191 E C 1.515 178.164 176.600 0.082 0.000 0.985 191 E CA 1.255 57.729 56.400 0.123 0.000 0.814 191 E CB -0.311 29.435 29.700 0.076 0.000 0.752 191 E HN 0.284 nan 8.360 nan 0.000 0.466 192 D N 0.546 120.974 120.400 0.047 0.000 2.219 192 D HA -0.114 4.525 4.640 -0.001 0.000 0.205 192 D C 1.820 178.125 176.300 0.008 0.000 0.970 192 D CA 1.102 55.103 54.000 0.002 0.000 0.851 192 D CB 0.155 40.923 40.800 -0.053 0.000 0.943 192 D HN 0.197 nan 8.370 nan 0.000 0.488 193 V N -3.075 116.864 119.914 0.043 0.000 3.577 193 V HA 0.506 4.626 4.120 -0.001 0.000 0.294 193 V C 1.364 177.560 176.094 0.171 0.000 1.317 193 V CA 0.492 62.841 62.300 0.081 0.000 1.169 193 V CB -0.057 31.813 31.823 0.079 0.000 1.011 193 V HN 0.204 nan 8.190 nan 0.000 0.426 194 G N -0.582 108.296 108.800 0.131 0.000 2.175 194 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.244 194 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.244 194 G C 0.647 175.626 174.900 0.133 0.000 0.982 194 G CA -0.038 45.135 45.100 0.122 0.000 0.641 194 G HN 1.465 nan 8.290 nan 0.000 0.527 195 G N -0.690 108.215 108.800 0.175 0.000 2.483 195 G HA2 0.544 4.504 3.960 -0.001 0.000 0.248 195 G HA3 0.544 4.504 3.960 -0.001 0.000 0.248 195 G C -0.033 174.893 174.900 0.044 0.000 1.248 195 G CA 0.279 45.447 45.100 0.113 0.000 0.838 195 G HN 0.959 nan 8.290 nan 0.000 0.566 196 V N 2.699 122.605 119.914 -0.012 0.000 2.311 196 V HA 0.182 4.302 4.120 -0.001 0.000 0.275 196 V C 0.266 176.305 176.094 -0.090 0.000 1.022 196 V CA -0.561 61.716 62.300 -0.037 0.000 0.830 196 V CB 1.056 32.860 31.823 -0.032 0.000 1.012 196 V HN 0.505 nan 8.190 nan 0.000 0.452 197 V N 5.451 125.302 119.914 -0.105 0.000 2.546 197 V HA 0.440 4.560 4.120 -0.001 0.000 0.284 197 V C 0.180 176.115 176.094 -0.266 0.000 1.050 197 V CA -0.369 61.824 62.300 -0.177 0.000 0.981 197 V CB 1.228 32.963 31.823 -0.147 0.000 0.990 197 V HN 0.921 nan 8.190 nan 0.000 0.474 198 E N 2.423 122.465 120.200 -0.265 0.000 2.393 198 E HA 0.622 4.971 4.350 -0.001 0.000 0.273 198 E C -1.717 174.771 176.600 -0.186 0.000 0.918 198 E CA -0.726 55.522 56.400 -0.254 0.000 0.773 198 E CB 2.398 32.049 29.700 -0.083 0.000 1.275 198 E HN 0.541 nan 8.360 nan 0.000 0.451 202 P HA -0.177 nan 4.420 nan 0.000 0.215 202 P C 1.709 179.107 177.300 0.164 0.000 1.157 202 P CA 1.966 65.080 63.100 0.024 0.000 0.874 202 P CB -0.021 31.531 31.700 -0.246 0.000 0.790 203 E N -0.119 120.203 120.200 0.203 0.000 2.051 203 E HA -0.189 4.161 4.350 -0.001 0.000 0.192 203 E C 2.031 178.784 176.600 0.254 0.000 0.991 203 E CA 1.216 57.753 56.400 0.227 0.000 0.799 203 E CB -1.484 28.337 29.700 0.201 0.000 0.748 203 E HN 0.149 nan 8.360 nan 0.000 0.449 204 L N 1.950 123.313 121.223 0.233 0.000 2.083 204 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 204 L C 2.724 179.771 176.870 0.296 0.000 1.083 204 L CA 1.963 56.949 54.840 0.242 0.000 0.752 204 L CB -0.896 41.274 42.059 0.185 0.000 0.899 204 L HN 0.305 nan 8.230 nan 0.000 0.433 205 H N -0.370 118.843 119.070 0.238 0.000 2.267 205 H HA -0.188 4.368 4.556 -0.000 0.000 0.297 205 H C 1.600 177.163 175.328 0.391 0.000 1.080 205 H CA 2.305 58.563 56.048 0.351 0.000 1.278 205 H CB -0.115 29.828 29.762 0.301 0.000 1.365 205 H HN 0.356 nan 8.280 nan 0.000 0.489 206 D N -0.461 120.256 120.400 0.529 0.000 2.218 206 D HA -0.134 4.505 4.640 -0.001 0.000 0.204 206 D C 1.982 178.443 176.300 0.267 0.000 0.976 206 D CA 0.861 55.108 54.000 0.412 0.000 0.853 206 D CB -0.497 40.515 40.800 0.354 0.000 0.939 206 D HN 0.439 nan 8.370 nan 0.000 0.481 207 Y N 1.001 121.384 120.300 0.139 0.000 2.130 207 Y HA -0.150 4.400 4.550 -0.001 0.000 0.287 207 Y C 2.145 178.041 175.900 -0.006 0.000 1.124 207 Y CA 1.014 59.159 58.100 0.075 0.000 1.118 207 Y CB -0.555 37.945 38.460 0.067 0.000 0.994 207 Y HN -0.190 nan 8.280 nan 0.000 0.497 208 V N 0.093 119.918 119.914 -0.149 0.000 2.255 208 V HA -0.335 3.785 4.120 -0.001 0.000 0.247 208 V C 2.211 177.994 176.094 -0.518 0.000 1.051 208 V CA 2.356 64.420 62.300 -0.394 0.000 1.018 208 V CB -1.023 30.577 31.823 -0.371 0.000 0.641 208 V HN 0.358 nan 8.190 nan 0.000 0.445 209 F N 1.156 120.897 119.950 -0.348 0.000 2.407 209 F HA 0.080 4.607 4.527 -0.000 0.000 0.299 209 F C 2.336 177.705 175.800 -0.719 0.000 1.097 209 F CA 1.118 58.843 58.000 -0.458 0.000 1.422 209 F CB -1.073 37.635 39.000 -0.487 0.000 1.067 209 F HN 0.189 nan 8.300 nan 0.000 0.539 210 G N -0.314 108.241 108.800 -0.408 0.000 2.432 210 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.219 210 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.219 210 G C 1.678 176.505 174.900 -0.123 0.000 1.135 210 G CA 1.285 46.243 45.100 -0.236 0.000 0.767 210 G HN 0.269 nan 8.290 nan 0.000 0.550 211 V N 0.640 120.407 119.914 -0.244 0.000 2.426 211 V HA -0.056 4.063 4.120 -0.001 0.000 0.242 211 V C 2.893 178.921 176.094 -0.110 0.000 1.036 211 V CA 1.412 63.604 62.300 -0.179 0.000 1.044 211 V CB 0.228 31.870 31.823 -0.302 0.000 0.688 211 V HN 0.352 nan 8.190 nan 0.000 0.462 212 V N -2.713 117.103 119.914 -0.164 0.000 3.541 212 V HA 0.127 4.246 4.120 -0.001 0.000 0.267 212 V C 1.716 177.828 176.094 0.029 0.000 1.213 212 V CA 1.858 64.100 62.300 -0.096 0.000 1.149 212 V CB 0.490 32.203 31.823 -0.183 0.000 0.822 212 V HN 0.426 nan 8.190 nan 0.000 0.462 213 S N -0.604 115.158 115.700 0.105 0.000 3.186 213 S HA 0.133 4.603 4.470 -0.001 0.000 0.253 213 S C 1.712 176.635 174.600 0.538 0.000 1.071 213 S CA 0.625 59.034 58.200 0.347 0.000 0.796 213 S CB -0.324 63.157 63.200 0.468 0.000 0.818 213 S HN 0.731 nan 8.310 nan 0.000 0.498 214 H N 1.009 120.323 119.070 0.407 0.000 2.326 214 H HA 0.003 4.559 4.556 -0.001 0.000 0.301 214 H C 2.203 177.775 175.328 0.408 0.000 1.081 214 H CA 1.393 57.757 56.048 0.527 0.000 1.334 214 H CB -0.111 29.965 29.762 0.522 0.000 1.385 214 H HN 0.283 nan 8.280 nan 0.000 0.504 215 L N 1.843 123.268 121.223 0.335 0.000 1.989 215 L HA -0.073 4.267 4.340 -0.001 0.000 0.211 215 L C -0.957 175.926 176.870 0.022 0.000 1.071 215 L CA 1.781 56.699 54.840 0.129 0.000 0.749 215 L CB -1.043 41.039 42.059 0.038 0.000 0.890 215 L HN 0.060 nan 8.230 nan 0.000 0.431 216 P HA -0.137 nan 4.420 nan 0.000 0.218 216 P C 1.000 178.214 177.300 -0.144 0.000 1.148 216 P CA 1.689 64.751 63.100 -0.063 0.000 0.822 216 P CB -0.096 31.578 31.700 -0.044 0.000 0.784 217 H N -0.979 117.995 119.070 -0.160 0.000 2.363 217 H HA 0.063 4.619 4.556 -0.000 0.000 0.301 217 H C 2.018 177.249 175.328 -0.162 0.000 1.074 217 H CA 1.569 57.365 56.048 -0.421 0.000 1.354 217 H CB -0.829 28.324 29.762 -1.014 0.000 1.397 217 H HN -0.005 nan 8.280 nan 0.000 0.516 218 A N 0.296 123.270 122.820 0.256 0.000 1.908 218 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 218 A C 2.543 180.145 177.584 0.031 0.000 1.181 218 A CA 1.807 53.955 52.037 0.186 0.000 0.627 218 A CB -0.936 18.011 19.000 -0.089 0.000 0.818 218 A HN 0.256 nan 8.150 nan 0.000 0.445 219 V N -0.263 119.586 119.914 -0.108 0.000 2.407 219 V HA -0.253 3.867 4.120 -0.001 0.000 0.248 219 V C 3.026 179.059 176.094 -0.102 0.000 1.055 219 V CA 1.957 64.145 62.300 -0.186 0.000 1.049 219 V CB -1.158 30.462 31.823 -0.337 0.000 0.662 219 V HN 0.633 nan 8.190 nan 0.000 0.455 220 A N -0.582 122.179 122.820 -0.100 0.000 1.898 220 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 220 A C 2.009 179.553 177.584 -0.066 0.000 1.181 220 A CA 1.575 53.551 52.037 -0.102 0.000 0.620 220 A CB -0.656 18.192 19.000 -0.253 0.000 0.819 220 A HN 0.443 nan 8.150 nan 0.000 0.442 221 F N 0.328 120.275 119.950 -0.006 0.000 2.134 221 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 221 F C 2.794 178.618 175.800 0.040 0.000 1.097 221 F CA 0.872 58.894 58.000 0.035 0.000 1.264 221 F CB -0.749 38.282 39.000 0.051 0.000 1.001 221 F HN 0.257 nan 8.300 nan 0.000 0.479 222 A N -0.356 122.576 122.820 0.186 0.000 1.969 222 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 222 A C 2.212 179.840 177.584 0.073 0.000 1.169 222 A CA 1.030 53.124 52.037 0.094 0.000 0.635 222 A CB -0.796 18.220 19.000 0.027 0.000 0.810 222 A HN 0.268 nan 8.150 nan 0.000 0.445 223 L N -0.145 121.106 121.223 0.047 0.000 2.056 223 L HA -0.112 4.228 4.340 -0.001 0.000 0.207 223 L C 2.622 179.572 176.870 0.133 0.000 1.078 223 L CA 1.526 56.386 54.840 0.034 0.000 0.749 223 L CB -1.109 40.940 42.059 -0.016 0.000 0.901 223 L HN 0.265 nan 8.230 nan 0.000 0.433 224 V N -0.119 119.952 119.914 0.261 0.000 2.343 224 V HA -0.304 3.815 4.120 -0.001 0.000 0.247 224 V C 2.310 178.595 176.094 0.319 0.000 1.051 224 V CA 1.979 64.514 62.300 0.392 0.000 1.036 224 V CB -0.519 31.546 31.823 0.403 0.000 0.654 224 V HN 0.397 nan 8.190 nan 0.000 0.451 225 D N -0.338 120.209 120.400 0.245 0.000 2.144 225 D HA -0.162 4.477 4.640 -0.001 0.000 0.199 225 D C 2.169 178.617 176.300 0.245 0.000 0.984 225 D CA 1.794 55.943 54.000 0.249 0.000 0.834 225 D CB -0.060 40.851 40.800 0.185 0.000 0.955 225 D HN 0.414 nan 8.370 nan 0.000 0.465 226 T N -0.007 114.615 114.554 0.114 0.000 2.708 226 T HA -0.130 4.219 4.350 -0.001 0.000 0.266 226 T C 1.754 176.443 174.700 -0.019 0.000 1.037 226 T CA 0.746 62.868 62.100 0.038 0.000 1.146 226 T CB -0.265 68.580 68.868 -0.039 0.000 0.865 226 T HN 0.068 nan 8.240 nan 0.000 0.435 227 L N 0.483 121.613 121.223 -0.154 0.000 2.131 227 L HA 0.051 4.391 4.340 -0.001 0.000 0.210 227 L C 2.242 179.014 176.870 -0.165 0.000 1.092 227 L CA 1.227 55.820 54.840 -0.411 0.000 0.759 227 L CB -0.759 40.626 42.059 -1.123 0.000 0.903 227 L HN 0.313 nan 8.230 nan 0.000 0.435 228 I N -1.888 118.765 120.570 0.137 0.000 2.179 228 I HA -0.243 3.927 4.170 -0.001 0.000 0.242 228 I C 1.170 177.287 176.117 -0.001 0.000 1.088 228 I CA 0.558 61.973 61.300 0.192 0.000 1.357 228 I CB -0.312 37.783 38.000 0.158 0.000 1.051 228 I HN 0.230 nan 8.210 nan 0.000 0.409 232 T N -0.813 113.744 114.554 0.005 0.000 2.940 232 T HA 0.679 5.029 4.350 -0.001 0.000 0.288 232 T C -2.191 172.519 174.700 0.017 0.000 1.045 232 T CA -1.819 60.285 62.100 0.006 0.000 1.018 232 T CB 1.411 70.279 68.868 -0.000 0.000 1.151 232 T HN 0.348 nan 8.240 nan 0.000 0.529 233 P HA -0.116 nan 4.420 nan 0.000 0.218 233 P C 0.973 178.287 177.300 0.022 0.000 1.149 233 P CA 1.289 64.398 63.100 0.016 0.000 0.817 233 P CB 0.125 31.831 31.700 0.010 0.000 0.785 234 E N -0.190 120.022 120.200 0.020 0.000 2.107 234 E HA 0.026 4.376 4.350 -0.001 0.000 0.191 234 E C 0.427 177.053 176.600 0.043 0.000 0.982 234 E CA 0.550 56.965 56.400 0.025 0.000 0.809 234 E CB -0.470 29.238 29.700 0.014 0.000 0.756 234 E HN 0.008 nan 8.360 nan 0.000 0.459 235 V N 2.099 122.040 119.914 0.044 0.000 2.407 235 V HA 0.162 4.281 4.120 -0.001 0.000 0.291 235 V C -1.071 175.078 176.094 0.091 0.000 1.018 235 V CA -1.008 61.340 62.300 0.080 0.000 0.842 235 V CB 1.548 33.398 31.823 0.044 0.000 0.996 235 V HN 0.114 nan 8.190 nan 0.000 0.426 236 D N 4.350 124.829 120.400 0.132 0.000 2.428 236 D HA 0.299 4.939 4.640 -0.001 0.000 0.221 236 D C 1.044 177.436 176.300 0.152 0.000 1.123 236 D CA -0.194 53.886 54.000 0.134 0.000 0.869 236 D CB 1.321 42.194 40.800 0.121 0.000 1.032 236 D HN 0.440 nan 8.370 nan 0.000 0.506 237 L N 2.892 124.139 121.223 0.040 0.000 2.187 237 L HA -0.161 4.179 4.340 -0.001 0.000 0.213 237 L C 1.724 178.499 176.870 -0.158 0.000 1.100 237 L CA 0.783 55.584 54.840 -0.066 0.000 0.765 237 L CB -0.390 41.468 42.059 -0.334 0.000 0.904 237 L HN 0.411 nan 8.230 nan 0.000 0.437 238 F N 0.228 120.154 119.950 -0.039 0.000 2.641 238 F HA -0.124 4.403 4.527 0.000 0.000 0.298 238 F C 2.142 177.911 175.800 -0.052 0.000 1.146 238 F CA 0.907 58.885 58.000 -0.036 0.000 1.464 238 F CB -0.408 38.594 39.000 0.003 0.000 1.101 238 F HN -0.030 nan 8.300 nan 0.000 0.585 239 K N -0.766 119.609 120.400 -0.041 0.000 2.487 239 K HA -0.002 4.317 4.320 -0.001 0.000 0.192 239 K C -0.586 175.634 176.600 -0.633 0.000 1.027 239 K CA 0.448 56.525 56.287 -0.351 0.000 1.054 239 K CB 0.002 32.176 32.500 -0.542 0.000 0.824 239 K HN 0.279 nan 8.250 nan 0.000 0.510 240 Y N 0.693 121.010 120.300 0.028 0.000 2.638 240 Y HA 0.184 4.734 4.550 0.000 0.000 0.367 240 Y C -1.737 174.201 175.900 0.064 0.000 1.001 240 Y CA -1.862 56.251 58.100 0.022 0.000 1.133 240 Y CB 0.778 39.223 38.460 -0.025 0.000 1.199 240 Y HN 0.016 nan 8.280 nan 0.000 0.642 241 P HA 0.067 nan 4.420 nan 0.000 0.251 241 P C 1.366 178.794 177.300 0.214 0.000 1.223 241 P CA 0.595 63.876 63.100 0.300 0.000 0.796 241 P CB 0.546 32.412 31.700 0.277 0.000 1.068 242 G N 0.496 109.392 108.800 0.161 0.000 2.848 242 G HA2 0.005 3.964 3.960 -0.001 0.000 0.208 242 G HA3 0.005 3.964 3.960 -0.001 0.000 0.208 242 G C 1.314 176.282 174.900 0.114 0.000 1.152 242 G CA 0.415 45.586 45.100 0.119 0.000 0.789 242 G HN 0.403 nan 8.290 nan 0.000 0.531 243 G N -0.997 107.886 108.800 0.139 0.000 3.284 243 G HA2 0.417 4.377 3.960 -0.001 0.000 0.236 243 G HA3 0.417 4.377 3.960 -0.001 0.000 0.236 243 G C 1.017 175.993 174.900 0.126 0.000 1.158 243 G CA 0.333 45.499 45.100 0.109 0.000 0.774 243 G HN 1.135 nan 8.290 nan 0.000 0.545 244 G N -0.569 108.326 108.800 0.158 0.000 2.296 244 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.188 244 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.188 244 G C 0.881 175.957 174.900 0.294 0.000 1.000 244 G CA 0.359 45.566 45.100 0.178 0.000 0.672 244 G HN 0.329 nan 8.290 nan 0.000 0.483 245 F N 2.911 122.949 119.950 0.146 0.000 2.325 245 F HA 0.110 4.636 4.527 -0.001 0.000 0.299 245 F C 2.458 178.383 175.800 0.209 0.000 1.090 245 F CA 1.924 60.039 58.000 0.191 0.000 1.392 245 F CB 0.024 39.070 39.000 0.076 0.000 1.053 245 F HN 0.194 nan 8.300 nan 0.000 0.521 246 K N -0.227 120.210 120.400 0.062 0.000 2.281 246 K HA -0.194 4.125 4.320 -0.001 0.000 0.203 246 K C 1.346 177.846 176.600 -0.166 0.000 1.046 246 K CA 1.769 58.011 56.287 -0.076 0.000 0.938 246 K CB -1.313 31.188 32.500 0.002 0.000 0.737 246 K HN 0.188 nan 8.250 nan 0.000 0.458 247 D N -0.311 120.004 120.400 -0.141 0.000 2.219 247 D HA -0.065 4.575 4.640 -0.001 0.000 0.205 247 D C 0.525 176.467 176.300 -0.597 0.000 0.970 247 D CA 0.919 54.711 54.000 -0.348 0.000 0.851 247 D CB -0.027 40.531 40.800 -0.403 0.000 0.943 247 D HN 0.343 nan 8.370 nan 0.000 0.488 248 F N -0.979 118.732 119.950 -0.400 0.000 2.704 248 F HA 0.138 4.664 4.527 -0.002 0.000 0.304 248 F C 2.203 177.666 175.800 -0.562 0.000 1.094 248 F CA 0.160 57.881 58.000 -0.465 0.000 1.275 248 F CB -0.435 38.308 39.000 -0.428 0.000 1.073 248 F HN -0.132 nan 8.300 nan 0.000 0.586 249 T N -1.081 113.194 114.554 -0.465 0.000 3.025 249 T HA -0.199 4.150 4.350 -0.001 0.000 0.270 249 T C 1.897 176.474 174.700 -0.204 0.000 1.126 249 T CA 0.950 62.838 62.100 -0.353 0.000 1.105 249 T CB -0.589 68.132 68.868 -0.245 0.000 0.884 249 T HN 0.471 nan 8.240 nan 0.000 0.522 250 R N 0.263 120.631 120.500 -0.220 0.000 2.241 250 R HA 0.106 4.446 4.340 -0.001 0.000 0.224 250 R C 2.122 178.316 176.300 -0.176 0.000 1.101 250 R CA 0.842 56.836 56.100 -0.176 0.000 0.995 250 R CB -0.922 29.263 30.300 -0.191 0.000 0.870 250 R HN 0.378 nan 8.270 nan 0.000 0.463 251 I N 1.812 122.241 120.570 -0.235 0.000 2.567 251 I HA -0.123 4.046 4.170 -0.001 0.000 0.257 251 I C 2.103 178.139 176.117 -0.135 0.000 1.184 251 I CA 0.811 61.937 61.300 -0.289 0.000 1.451 251 I CB -0.225 37.530 38.000 -0.408 0.000 1.089 251 I HN 0.332 nan 8.210 nan 0.000 0.441 252 A N -0.232 122.546 122.820 -0.071 0.000 2.070 252 A HA -0.198 4.122 4.320 -0.001 0.000 0.220 252 A C 2.204 179.786 177.584 -0.002 0.000 1.159 252 A CA 1.507 53.539 52.037 -0.008 0.000 0.656 252 A CB -0.546 18.448 19.000 -0.010 0.000 0.800 252 A HN 0.507 nan 8.150 nan 0.000 0.453 253 K N 0.149 120.534 120.400 -0.026 0.000 2.393 253 K HA 0.160 4.480 4.320 -0.001 0.000 0.193 253 K C 0.150 176.770 176.600 0.035 0.000 1.026 253 K CA -0.029 56.244 56.287 -0.023 0.000 1.064 253 K CB 0.318 32.782 32.500 -0.060 0.000 0.833 253 K HN 0.303 nan 8.250 nan 0.000 0.521 254 S N 1.647 117.401 115.700 0.090 0.000 2.585 254 S HA -0.002 4.467 4.470 -0.001 0.000 0.273 254 S C -0.239 174.538 174.600 0.295 0.000 1.339 254 S CA -0.439 57.911 58.200 0.249 0.000 1.028 254 S CB 0.814 64.145 63.200 0.218 0.000 0.906 254 S HN 0.168 nan 8.310 nan 0.000 0.528 255 D N 1.326 121.937 120.400 0.353 0.000 2.317 255 D HA 0.378 5.018 4.640 -0.001 0.000 0.234 255 D C -1.735 174.742 176.300 0.296 0.000 1.112 255 D CA -2.122 52.014 54.000 0.227 0.000 0.840 255 D CB 1.196 42.054 40.800 0.096 0.000 1.078 255 D HN 0.036 nan 8.370 nan 0.000 0.486 256 P HA -0.137 nan 4.420 nan 0.000 0.215 256 P C 0.332 177.675 177.300 0.071 0.000 1.163 256 P CA 0.754 63.941 63.100 0.144 0.000 0.894 256 P CB 0.083 31.830 31.700 0.078 0.000 0.791 260 R N 1.242 121.701 120.500 -0.067 0.000 2.096 260 R HA -0.132 4.208 4.340 -0.001 0.000 0.235 260 R C 0.956 177.218 176.300 -0.063 0.000 1.127 260 R CA 2.483 58.591 56.100 0.013 0.000 0.968 260 R CB -0.231 30.070 30.300 0.002 0.000 0.861 260 R HN 0.048 nan 8.270 nan 0.000 0.440 261 D N 0.386 120.678 120.400 -0.179 0.000 2.117 261 D HA -0.086 4.554 4.640 -0.001 0.000 0.198 261 D C 1.895 178.031 176.300 -0.274 0.000 0.982 261 D CA 1.193 55.064 54.000 -0.215 0.000 0.828 261 D CB -0.032 40.605 40.800 -0.271 0.000 0.967 261 D HN 0.275 nan 8.370 nan 0.000 0.464 262 I N 0.030 120.327 120.570 -0.455 0.000 2.142 262 I HA -0.261 3.909 4.170 -0.001 0.000 0.240 262 I C 1.864 177.818 176.117 -0.271 0.000 1.078 262 I CA 0.793 61.760 61.300 -0.555 0.000 1.343 262 I CB -0.258 37.121 38.000 -1.036 0.000 1.046 262 I HN -0.062 nan 8.210 nan 0.000 0.405 263 F N 0.904 120.821 119.950 -0.055 0.000 2.202 263 F HA -0.189 4.338 4.527 -0.001 0.000 0.301 263 F C 2.293 178.098 175.800 0.008 0.000 1.082 263 F CA 1.243 59.261 58.000 0.029 0.000 1.313 263 F CB -1.038 38.008 39.000 0.078 0.000 1.024 263 F HN 0.005 nan 8.300 nan 0.000 0.495 264 L N -0.859 120.450 121.223 0.144 0.000 2.131 264 L HA -0.102 4.237 4.340 -0.001 0.000 0.206 264 L C 2.354 179.246 176.870 0.036 0.000 1.087 264 L CA 1.183 56.068 54.840 0.075 0.000 0.767 264 L CB -0.568 41.509 42.059 0.030 0.000 0.917 264 L HN 0.018 nan 8.230 nan 0.000 0.441 265 E N 0.695 120.885 120.200 -0.016 0.000 2.208 265 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 265 E C 1.330 177.953 176.600 0.037 0.000 0.988 265 E CA 0.906 57.290 56.400 -0.026 0.000 0.828 265 E CB 0.055 29.691 29.700 -0.107 0.000 0.763 265 E HN 0.343 nan 8.360 nan 0.000 0.478 266 N N -0.005 118.743 118.700 0.079 0.000 2.389 266 N HA 0.038 4.778 4.740 -0.001 0.000 0.260 266 N C 0.996 176.626 175.510 0.201 0.000 1.191 266 N CA -0.128 53.026 53.050 0.172 0.000 0.885 266 N CB 0.071 38.722 38.487 0.273 0.000 1.162 266 N HN -0.015 nan 8.380 nan 0.000 0.512 267 K N 0.836 121.327 120.400 0.152 0.000 2.034 267 K HA -0.249 4.071 4.320 -0.001 0.000 0.214 267 K C 1.359 178.044 176.600 0.142 0.000 1.051 267 K CA 1.659 58.031 56.287 0.143 0.000 0.931 267 K CB 0.160 32.720 32.500 0.099 0.000 0.715 267 K HN 0.124 nan 8.250 nan 0.000 0.446 268 E N 0.714 120.994 120.200 0.134 0.000 2.038 268 E HA -0.166 4.183 4.350 -0.001 0.000 0.195 268 E C 1.636 178.333 176.600 0.163 0.000 1.000 268 E CA 1.968 58.447 56.400 0.131 0.000 0.803 268 E CB -0.235 29.537 29.700 0.121 0.000 0.750 268 E HN 0.426 nan 8.360 nan 0.000 0.448 269 N N -0.751 118.071 118.700 0.203 0.000 2.188 269 N HA -0.066 4.674 4.740 -0.001 0.000 0.184 269 N C 0.447 176.084 175.510 0.211 0.000 1.018 269 N CA 0.424 53.615 53.050 0.236 0.000 0.858 269 N CB 0.167 38.815 38.487 0.268 0.000 0.989 269 N HN -0.066 nan 8.380 nan 0.000 0.426 273 A N 1.700 124.602 122.820 0.136 0.000 1.873 273 A HA -0.015 4.305 4.320 -0.001 0.000 0.215 273 A C 2.006 179.680 177.584 0.150 0.000 1.186 273 A CA 1.290 53.399 52.037 0.120 0.000 0.616 273 A CB -0.550 18.504 19.000 0.090 0.000 0.823 273 A HN 0.208 nan 8.150 nan 0.000 0.442 274 I N -0.286 120.362 120.570 0.129 0.000 2.286 274 I HA -0.223 3.946 4.170 -0.001 0.000 0.248 274 I C 2.453 178.691 176.117 0.201 0.000 1.115 274 I CA 1.203 62.593 61.300 0.149 0.000 1.392 274 I CB -0.332 37.712 38.000 0.072 0.000 1.065 274 I HN 0.301 nan 8.210 nan 0.000 0.418 275 E N 0.883 121.167 120.200 0.141 0.000 2.077 275 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 275 E C 2.272 178.946 176.600 0.123 0.000 0.989 275 E CA 1.470 57.940 56.400 0.117 0.000 0.800 275 E CB -0.582 29.172 29.700 0.090 0.000 0.746 275 E HN 0.555 nan 8.360 nan 0.000 0.452 276 G N 0.624 109.509 108.800 0.141 0.000 2.421 276 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.216 276 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.216 276 G C 1.526 176.513 174.900 0.145 0.000 1.171 276 G CA 0.662 45.840 45.100 0.129 0.000 0.775 276 G HN 0.299 nan 8.290 nan 0.000 0.543 277 F N 1.752 121.735 119.950 0.056 0.000 2.126 277 F HA -0.059 4.468 4.527 0.001 0.000 0.299 277 F C 2.586 178.425 175.800 0.065 0.000 1.096 277 F CA 2.091 60.127 58.000 0.060 0.000 1.255 277 F CB -0.170 38.863 39.000 0.055 0.000 0.997 277 F HN 0.262 nan 8.300 nan 0.000 0.479 278 E N 0.132 120.339 120.200 0.012 0.000 2.204 278 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 278 E C 2.068 178.600 176.600 -0.113 0.000 0.990 278 E CA 1.153 57.490 56.400 -0.105 0.000 0.821 278 E CB -0.134 29.600 29.700 0.057 0.000 0.750 278 E HN 0.517 nan 8.360 nan 0.000 0.477 279 K N 0.333 120.707 120.400 -0.043 0.000 2.057 279 K HA -0.039 4.281 4.320 -0.001 0.000 0.206 279 K C 2.372 178.975 176.600 0.006 0.000 1.050 279 K CA 1.052 57.333 56.287 -0.011 0.000 0.935 279 K CB 0.004 32.513 32.500 0.016 0.000 0.715 279 K HN -0.088 nan 8.250 nan 0.000 0.439 280 S N 1.316 116.998 115.700 -0.029 0.000 2.368 280 S HA -0.103 4.366 4.470 -0.001 0.000 0.224 280 S C 1.793 176.383 174.600 -0.017 0.000 1.029 280 S CA 0.859 59.089 58.200 0.049 0.000 0.988 280 S CB -0.149 63.058 63.200 0.011 0.000 0.838 280 S HN 0.161 nan 8.310 nan 0.000 0.462 281 L N 2.303 123.343 121.223 -0.305 0.000 2.109 281 L HA 0.051 4.391 4.340 -0.001 0.000 0.207 281 L C 1.476 178.248 176.870 -0.164 0.000 1.086 281 L CA 1.679 56.327 54.840 -0.321 0.000 0.760 281 L CB -0.893 40.818 42.059 -0.580 0.000 0.910 281 L HN 0.234 nan 8.230 nan 0.000 0.437 282 N N -1.959 116.676 118.700 -0.109 0.000 2.244 282 N HA -0.213 4.526 4.740 -0.001 0.000 0.183 282 N C 1.778 177.301 175.510 0.022 0.000 1.016 282 N CA 0.911 53.935 53.050 -0.044 0.000 0.866 282 N CB -0.198 38.272 38.487 -0.028 0.000 0.980 282 N HN 0.561 nan 8.380 nan 0.000 0.430 283 H N 0.400 119.432 119.070 -0.063 0.000 2.357 283 H HA -0.070 4.485 4.556 -0.001 0.000 0.301 283 H C 2.232 177.481 175.328 -0.131 0.000 1.082 283 H CA 0.755 56.783 56.048 -0.032 0.000 1.342 283 H CB 0.116 29.924 29.762 0.076 0.000 1.389 283 H HN 0.113 nan 8.280 nan 0.000 0.511 284 L N 1.843 122.898 121.223 -0.280 0.000 2.046 284 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 284 L C 2.491 179.166 176.870 -0.324 0.000 1.077 284 L CA 1.946 56.428 54.840 -0.595 0.000 0.747 284 L CB -0.760 40.946 42.059 -0.590 0.000 0.896 284 L HN 0.184 nan 8.230 nan 0.000 0.432 285 K N -0.460 119.829 120.400 -0.186 0.000 2.063 285 K HA -0.282 4.037 4.320 -0.001 0.000 0.208 285 K C 2.156 178.698 176.600 -0.096 0.000 1.048 285 K CA 1.923 58.136 56.287 -0.124 0.000 0.928 285 K CB -0.220 32.229 32.500 -0.085 0.000 0.713 285 K HN 0.546 nan 8.250 nan 0.000 0.442 286 E N 0.540 120.704 120.200 -0.061 0.000 2.110 286 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 286 E C 2.019 178.594 176.600 -0.041 0.000 0.988 286 E CA 1.014 57.400 56.400 -0.023 0.000 0.804 286 E CB -0.041 29.682 29.700 0.038 0.000 0.745 286 E HN 0.345 nan 8.360 nan 0.000 0.458 287 L N 0.449 121.616 121.223 -0.093 0.000 2.083 287 L HA -0.177 4.163 4.340 -0.001 0.000 0.209 287 L C 2.468 179.275 176.870 -0.104 0.000 1.083 287 L CA 0.922 55.695 54.840 -0.111 0.000 0.752 287 L CB -0.370 41.553 42.059 -0.227 0.000 0.899 287 L HN 0.264 nan 8.230 nan 0.000 0.433 288 I N -0.913 119.581 120.570 -0.127 0.000 2.163 288 I HA -0.243 3.927 4.170 -0.001 0.000 0.240 288 I C 2.472 178.548 176.117 -0.068 0.000 1.081 288 I CA 1.023 62.262 61.300 -0.101 0.000 1.353 288 I CB -0.289 37.644 38.000 -0.112 0.000 1.054 288 I HN -0.003 nan 8.210 nan 0.000 0.407 289 V N 1.045 120.923 119.914 -0.061 0.000 2.332 289 V HA -0.261 3.859 4.120 -0.001 0.000 0.248 289 V C 2.240 178.313 176.094 -0.034 0.000 1.055 289 V CA 1.880 64.154 62.300 -0.043 0.000 1.038 289 V CB -0.797 31.004 31.823 -0.037 0.000 0.651 289 V HN 0.413 nan 8.190 nan 0.000 0.450 290 R N -0.225 120.257 120.500 -0.031 0.000 2.313 290 R HA 0.095 4.434 4.340 -0.001 0.000 0.199 290 R C 0.302 176.588 176.300 -0.023 0.000 0.958 290 R CA 0.099 56.186 56.100 -0.021 0.000 1.047 290 R CB -0.144 30.148 30.300 -0.012 0.000 0.955 290 R HN 0.582 nan 8.270 nan 0.000 0.481 291 E N -0.336 119.844 120.200 -0.033 0.000 2.389 291 E HA -0.204 4.145 4.350 -0.001 0.000 0.243 291 E C -0.570 176.014 176.600 -0.027 0.000 1.154 291 E CA 0.390 56.771 56.400 -0.032 0.000 0.723 291 E CB -1.174 28.511 29.700 -0.025 0.000 1.261 291 E HN 0.463 nan 8.360 nan 0.000 0.390 292 A N 1.393 124.195 122.820 -0.030 0.000 3.048 292 A HA 0.020 4.339 4.320 -0.001 0.000 0.264 292 A C 1.588 179.158 177.584 -0.025 0.000 1.796 292 A CA 0.362 52.387 52.037 -0.019 0.000 1.445 292 A CB 0.031 19.024 19.000 -0.011 0.000 1.074 292 A HN 0.356 nan 8.150 nan 0.000 0.621 293 E N 1.150 121.337 120.200 -0.022 0.000 2.095 293 E HA -0.275 4.074 4.350 -0.001 0.000 0.212 293 E C 1.531 178.123 176.600 -0.014 0.000 1.044 293 E CA 2.039 58.427 56.400 -0.021 0.000 0.857 293 E CB -0.014 29.677 29.700 -0.015 0.000 0.764 293 E HN 0.741 nan 8.360 nan 0.000 0.462 294 E N 0.549 120.747 120.200 -0.004 0.000 2.072 294 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 294 E C 2.031 178.638 176.600 0.011 0.000 0.985 294 E CA 1.077 57.480 56.400 0.004 0.000 0.801 294 E CB -0.174 29.531 29.700 0.008 0.000 0.750 294 E HN 0.412 nan 8.360 nan 0.000 0.452 295 E N -0.045 120.162 120.200 0.012 0.000 2.152 295 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 295 E C 2.218 178.826 176.600 0.013 0.000 0.983 295 E CA 0.393 56.810 56.400 0.029 0.000 0.818 295 E CB 0.004 29.730 29.700 0.042 0.000 0.758 295 E HN 0.104 nan 8.360 nan 0.000 0.467 296 L N 0.490 121.695 121.223 -0.031 0.000 2.017 296 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 296 L C 2.336 179.199 176.870 -0.012 0.000 1.073 296 L CA 1.458 56.252 54.840 -0.077 0.000 0.745 296 L CB -0.810 41.189 42.059 -0.099 0.000 0.894 296 L HN 0.085 nan 8.230 nan 0.000 0.432 297 V N -0.305 119.611 119.914 0.004 0.000 2.407 297 V HA -0.219 3.900 4.120 -0.001 0.000 0.248 297 V C 2.516 178.639 176.094 0.048 0.000 1.055 297 V CA 1.914 64.227 62.300 0.021 0.000 1.049 297 V CB -0.409 31.421 31.823 0.011 0.000 0.662 297 V HN 0.576 nan 8.190 nan 0.000 0.455 298 E N -0.680 119.551 120.200 0.053 0.000 2.110 298 E HA -0.254 4.096 4.350 -0.001 0.000 0.193 298 E C 1.955 178.610 176.600 0.091 0.000 0.988 298 E CA 2.027 58.462 56.400 0.059 0.000 0.804 298 E CB -0.420 29.313 29.700 0.054 0.000 0.745 298 E HN 0.883 nan 8.360 nan 0.000 0.458 299 Y N 1.271 121.544 120.300 -0.046 0.000 2.163 299 Y HA -0.171 4.378 4.550 -0.003 0.000 0.288 299 Y C 2.265 178.139 175.900 -0.045 0.000 1.136 299 Y CA 1.264 59.326 58.100 -0.063 0.000 1.147 299 Y CB -0.102 38.273 38.460 -0.141 0.000 0.987 299 Y HN -0.071 nan 8.280 nan 0.000 0.509 300 L N 0.449 121.843 121.223 0.284 0.000 2.156 300 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 300 L C 2.506 179.423 176.870 0.079 0.000 1.095 300 L CA 1.575 56.523 54.840 0.181 0.000 0.770 300 L CB -0.520 41.602 42.059 0.105 0.000 0.914 300 L HN 0.181 nan 8.230 nan 0.000 0.439 301 K N 0.438 120.871 120.400 0.055 0.000 2.097 301 K HA -0.231 4.088 4.320 -0.001 0.000 0.205 301 K C 2.086 178.689 176.600 0.006 0.000 1.050 301 K CA 1.377 57.679 56.287 0.025 0.000 0.938 301 K CB 0.142 32.654 32.500 0.021 0.000 0.718 301 K HN 0.024 nan 8.250 nan 0.000 0.442 302 E N 0.551 120.745 120.200 -0.010 0.000 2.072 302 E HA -0.110 4.240 4.350 -0.001 0.000 0.191 302 E C 1.819 178.388 176.600 -0.052 0.000 0.985 302 E CA 1.105 57.481 56.400 -0.040 0.000 0.801 302 E CB -0.235 29.423 29.700 -0.070 0.000 0.750 302 E HN 0.128 nan 8.360 nan 0.000 0.452 303 V N 1.091 120.966 119.914 -0.063 0.000 2.332 303 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 303 V C 2.512 178.598 176.094 -0.012 0.000 1.055 303 V CA 2.216 64.486 62.300 -0.049 0.000 1.038 303 V CB -0.518 31.294 31.823 -0.017 0.000 0.651 303 V HN 0.325 nan 8.190 nan 0.000 0.450 304 K N -0.045 120.358 120.400 0.004 0.000 2.057 304 K HA -0.167 4.153 4.320 -0.001 0.000 0.207 304 K C 2.091 178.689 176.600 -0.004 0.000 1.049 304 K CA 1.817 58.108 56.287 0.006 0.000 0.931 304 K CB -0.256 32.252 32.500 0.012 0.000 0.714 304 K HN 0.428 nan 8.250 nan 0.000 0.440 305 I N 1.192 121.757 120.570 -0.008 0.000 2.179 305 I HA -0.292 3.878 4.170 -0.001 0.000 0.242 305 I C 2.297 178.405 176.117 -0.015 0.000 1.088 305 I CA 1.132 62.425 61.300 -0.011 0.000 1.357 305 I CB -0.208 37.785 38.000 -0.012 0.000 1.051 305 I HN 0.128 nan 8.210 nan 0.000 0.409 306 K N 0.534 120.921 120.400 -0.022 0.000 2.097 306 K HA -0.104 4.215 4.320 -0.001 0.000 0.206 306 K C 1.394 177.981 176.600 -0.021 0.000 1.049 306 K CA 0.677 56.949 56.287 -0.024 0.000 0.933 306 K CB -0.429 32.051 32.500 -0.034 0.000 0.717 306 K HN 0.143 nan 8.250 nan 0.000 0.442 310 I N 0.000 120.558 120.570 -0.021 0.000 2.984 310 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 310 I CA 0.000 61.285 61.300 -0.024 0.000 1.566 310 I CB 0.000 37.983 38.000 -0.029 0.000 1.214 310 I HN 0.000 nan 8.210 nan 0.000 0.494