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 1ae8_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.116 176.117 -0.001 0.000 1.063 16 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 16 I CB 0.000 37.994 38.000 -0.011 0.000 1.214 17 V N 6.081 126.004 119.914 0.014 0.000 2.383 17 V HA 0.428 4.499 4.120 -0.081 0.000 0.275 17 V C 0.805 176.924 176.094 0.041 0.000 1.036 17 V CA -0.179 62.133 62.300 0.021 0.000 0.889 17 V CB 1.069 32.904 31.823 0.020 0.000 0.985 17 V HN 0.871 nan 8.190 nan 0.000 0.459 18 E N 1.910 122.131 120.200 0.036 0.000 2.868 18 E HA -0.167 4.134 4.350 -0.081 0.000 0.278 18 E C 0.623 177.250 176.600 0.044 0.000 1.009 18 E CA 0.965 57.389 56.400 0.041 0.000 0.856 18 E CB -1.241 28.490 29.700 0.051 0.000 1.428 18 E HN 0.970 nan 8.360 nan 0.000 0.423 19 G N 0.043 108.862 108.800 0.032 0.000 2.695 19 G HA2 0.704 4.615 3.960 -0.081 0.000 0.213 19 G HA3 0.704 4.615 3.960 -0.081 0.000 0.213 19 G C 0.010 174.919 174.900 0.014 0.000 1.406 19 G CA 0.470 45.586 45.100 0.025 0.000 1.049 19 G HN 0.453 nan 8.290 nan 0.000 0.573 20 S N -1.438 114.262 115.700 0.002 0.000 2.615 20 S HA 0.437 4.859 4.470 -0.081 0.000 0.269 20 S C -1.877 172.715 174.600 -0.014 0.000 1.161 20 S CA -0.866 57.335 58.200 0.001 0.000 0.817 20 S CB 1.756 64.961 63.200 0.008 0.000 1.131 20 S HN 0.342 nan 8.310 nan 0.000 0.467 21 D N 1.660 122.058 120.400 -0.003 0.000 2.493 21 D HA 0.509 5.101 4.640 -0.081 0.000 0.240 21 D C 0.614 176.920 176.300 0.009 0.000 1.142 21 D CA 0.588 54.588 54.000 0.000 0.000 0.872 21 D CB 0.782 41.600 40.800 0.031 0.000 1.173 21 D HN 0.869 nan 8.370 nan 0.000 0.467 22 A N 2.965 125.789 122.820 0.008 0.000 2.313 22 A HA 0.250 4.522 4.320 -0.081 0.000 0.261 22 A C 0.458 178.089 177.584 0.078 0.000 1.090 22 A CA -0.449 51.592 52.037 0.008 0.000 0.807 22 A CB 0.371 19.345 19.000 -0.044 0.000 1.055 22 A HN 0.556 nan 8.150 nan 0.000 0.492 23 E N 0.396 120.589 120.200 -0.012 0.000 2.349 23 E HA 0.269 4.570 4.350 -0.081 0.000 0.265 23 E C -0.377 176.145 176.600 -0.129 0.000 1.064 23 E CA -0.716 55.652 56.400 -0.053 0.000 0.886 23 E CB 0.695 30.355 29.700 -0.066 0.000 1.036 23 E HN 0.430 nan 8.360 nan 0.000 0.413 24 I N 1.809 122.245 120.570 -0.224 0.000 2.710 24 I HA -0.045 4.077 4.170 -0.081 0.000 0.286 24 I C 1.515 177.551 176.117 -0.135 0.000 1.181 24 I CA 1.086 62.211 61.300 -0.292 0.000 1.430 24 I CB -0.365 37.490 38.000 -0.242 0.000 1.367 24 I HN 0.937 nan 8.210 nan 0.000 0.577 25 G N 5.458 114.207 108.800 -0.086 0.000 2.168 25 G HA2 -0.339 3.573 3.960 -0.081 0.000 0.257 25 G HA3 -0.339 3.573 3.960 -0.081 0.000 0.257 25 G C 0.992 175.729 174.900 -0.273 0.000 0.997 25 G CA 0.650 45.677 45.100 -0.122 0.000 0.708 25 G HN 0.633 nan 8.290 nan 0.000 0.520 26 M N -0.152 119.281 119.600 -0.278 0.000 2.254 26 M HA 0.128 4.559 4.480 -0.081 0.000 0.265 26 M C 0.732 176.649 176.300 -0.639 0.000 1.066 26 M CA 1.769 56.851 55.300 -0.365 0.000 1.123 26 M CB 0.242 32.694 32.600 -0.248 0.000 1.388 26 M HN 0.187 nan 8.290 nan 0.000 0.425 27 S N 0.833 116.114 115.700 -0.698 0.000 2.235 27 S HA 0.287 4.708 4.470 -0.081 0.000 0.152 27 S C -2.100 171.850 174.600 -1.084 0.000 1.649 27 S CA -0.969 56.544 58.200 -1.144 0.000 1.277 27 S CB 0.868 63.664 63.200 -0.674 0.000 1.299 27 S HN 0.257 nan 8.310 nan 0.000 0.388 28 P HA 0.004 nan 4.420 nan 0.000 0.234 28 P C 0.505 177.606 177.300 -0.331 0.000 1.167 28 P CA 0.461 63.243 63.100 -0.529 0.000 0.763 28 P CB -0.324 31.160 31.700 -0.359 0.000 0.835 29 W N -1.143 120.137 121.300 -0.033 0.000 3.278 29 W HA 0.408 5.025 4.660 -0.072 0.000 0.308 29 W C 0.553 177.090 176.519 0.030 0.000 1.253 29 W CA -0.631 56.707 57.345 -0.012 0.000 1.759 29 W CB -1.439 28.006 29.460 -0.025 0.000 1.093 29 W HN -0.157 nan 8.180 nan 0.000 0.648 30 Q N 2.311 122.089 119.800 -0.037 0.000 2.274 30 Q HA 0.286 4.577 4.340 -0.081 0.000 0.280 30 Q C -0.740 175.385 176.000 0.207 0.000 1.047 30 Q CA 0.312 56.165 55.803 0.084 0.000 0.907 30 Q CB 0.834 29.502 28.738 -0.116 0.000 1.171 30 Q HN 0.121 nan 8.270 nan 0.000 0.381 31 V N 5.755 125.831 119.914 0.270 0.000 2.680 31 V HA 0.442 4.513 4.120 -0.081 0.000 0.309 31 V C -0.317 175.994 176.094 0.362 0.000 1.052 31 V CA -0.879 61.589 62.300 0.280 0.000 0.908 31 V CB 1.874 33.829 31.823 0.221 0.000 1.001 31 V HN 0.940 nan 8.190 nan 0.000 0.431 32 M N 4.854 124.617 119.600 0.273 0.000 2.205 32 M HA 0.548 4.980 4.480 -0.081 0.000 0.344 32 M C -1.529 174.867 176.300 0.160 0.000 1.085 32 M CA -0.565 54.850 55.300 0.192 0.000 1.001 32 M CB 1.144 33.642 32.600 -0.170 0.000 1.626 32 M HN 0.572 nan 8.290 nan 0.000 0.442 33 L N 5.728 127.060 121.223 0.183 0.000 2.260 33 L HA 0.418 4.710 4.340 -0.081 0.000 0.289 33 L C -1.504 175.482 176.870 0.194 0.000 1.057 33 L CA -0.269 54.667 54.840 0.160 0.000 0.811 33 L CB 0.725 42.855 42.059 0.117 0.000 1.184 33 L HN 0.671 nan 8.230 nan 0.000 0.429 34 F N 4.881 124.831 119.950 -0.000 0.000 2.477 34 F HA 0.456 4.947 4.527 -0.059 0.000 0.335 34 F C 0.439 176.231 175.800 -0.013 0.000 1.130 34 F CA -0.621 57.368 58.000 -0.018 0.000 0.948 34 F CB 1.124 40.100 39.000 -0.039 0.000 1.154 34 F HN 0.409 nan 8.300 nan 0.000 0.439 35 R N 1.943 122.120 120.500 -0.539 0.000 2.896 35 R HA 0.280 4.571 4.340 -0.081 0.000 0.258 35 R C -0.297 175.696 176.300 -0.512 0.000 1.240 35 R CA -0.299 55.545 56.100 -0.427 0.000 1.109 35 R CB 0.553 30.642 30.300 -0.351 0.000 1.081 35 R HN 0.616 nan 8.270 nan 0.000 0.562 36 S N 1.434 117.057 115.700 -0.128 0.000 2.448 36 S HA 0.232 4.654 4.470 -0.081 0.000 0.279 36 S C -2.006 172.540 174.600 -0.089 0.000 1.195 36 S CA -1.544 56.599 58.200 -0.095 0.000 1.051 36 S CB 0.586 63.753 63.200 -0.055 0.000 0.948 36 S HN 0.351 nan 8.310 nan 0.000 0.493 37 P HA 0.060 nan 4.420 nan 0.000 0.269 37 P C -0.856 176.337 177.300 -0.179 0.000 1.217 37 P CA -0.213 62.830 63.100 -0.095 0.000 0.783 37 P CB 0.340 31.996 31.700 -0.073 0.000 0.898 38 Q N 1.381 121.080 119.800 -0.168 0.000 2.307 38 Q HA 0.178 4.470 4.340 -0.081 0.000 0.261 38 Q C 0.195 175.968 176.000 -0.378 0.000 1.051 38 Q CA 0.237 55.844 55.803 -0.325 0.000 0.911 38 Q CB 0.313 29.068 28.738 0.028 0.000 1.227 38 Q HN 0.511 nan 8.270 nan 0.000 0.418 39 E N 1.535 121.286 120.200 -0.749 0.000 2.407 39 E HA 0.351 4.652 4.350 -0.081 0.000 0.279 39 E C -1.408 174.962 176.600 -0.382 0.000 1.012 39 E CA -1.080 55.101 56.400 -0.366 0.000 0.800 39 E CB 0.868 30.467 29.700 -0.167 0.000 1.276 39 E HN 0.265 nan 8.360 nan 0.000 0.452 40 L N 2.017 123.234 121.223 -0.010 0.000 2.410 40 L HA 0.132 4.424 4.340 -0.081 0.000 0.273 40 L C -0.315 176.574 176.870 0.030 0.000 1.144 40 L CA -0.073 54.828 54.840 0.101 0.000 0.863 40 L CB 0.666 42.803 42.059 0.129 0.000 1.140 40 L HN 0.783 nan 8.230 nan 0.000 0.463 41 L N 4.610 125.855 121.223 0.037 0.000 2.269 41 L HA 0.314 4.606 4.340 -0.081 0.000 0.200 41 L C 0.353 177.261 176.870 0.063 0.000 1.069 41 L CA 0.906 55.761 54.840 0.024 0.000 0.804 41 L CB 0.173 42.232 42.059 0.001 0.000 0.987 41 L HN 0.785 nan 8.230 nan 0.000 0.468 42 c N -3.143 115.516 118.600 0.098 0.000 3.249 42 c HA 0.652 5.174 4.570 -0.081 0.000 0.350 42 c C 0.333 174.530 174.090 0.177 0.000 1.431 42 c CA -0.861 55.536 56.329 0.113 0.000 1.209 42 c CB 0.881 43.423 42.510 0.052 0.000 1.546 42 c HN 0.437 nan 8.230 nan 0.000 0.450 43 G N -0.017 108.893 108.800 0.184 0.000 2.531 43 G HA2 0.888 4.800 3.960 -0.081 0.000 0.313 43 G HA3 0.888 4.800 3.960 -0.081 0.000 0.313 43 G C -0.640 174.373 174.900 0.188 0.000 1.238 43 G CA 0.439 45.679 45.100 0.234 0.000 0.994 43 G HN 1.659 nan 8.290 nan 0.000 0.493 44 A N -1.013 121.933 122.820 0.209 0.000 2.467 44 A HA 0.854 5.125 4.320 -0.081 0.000 0.301 44 A C -0.490 177.225 177.584 0.219 0.000 1.126 44 A CA 0.192 52.345 52.037 0.193 0.000 0.632 44 A CB 1.026 20.133 19.000 0.179 0.000 1.331 44 A HN 2.161 nan 8.150 nan 0.000 0.482 45 S N -0.244 115.586 115.700 0.217 0.000 2.540 45 S HA 0.660 5.081 4.470 -0.081 0.000 0.275 45 S C -1.099 173.637 174.600 0.226 0.000 1.123 45 S CA -0.590 57.755 58.200 0.243 0.000 0.907 45 S CB 1.449 64.781 63.200 0.221 0.000 1.081 45 S HN 1.259 nan 8.310 nan 0.000 0.476 46 L N 4.331 125.703 121.223 0.248 0.000 2.283 46 L HA 0.447 4.739 4.340 -0.081 0.000 0.287 46 L C 0.559 177.529 176.870 0.167 0.000 1.073 46 L CA -0.537 54.430 54.840 0.212 0.000 0.822 46 L CB 0.641 42.818 42.059 0.196 0.000 1.186 46 L HN 0.977 nan 8.230 nan 0.000 0.436 47 I N 1.185 121.858 120.570 0.172 0.000 4.070 47 I HA 0.218 4.340 4.170 -0.081 0.000 0.328 47 I C 0.634 176.826 176.117 0.126 0.000 1.298 47 I CA -0.041 61.328 61.300 0.115 0.000 1.173 47 I CB 0.492 38.554 38.000 0.103 0.000 1.051 47 I HN 0.544 nan 8.210 nan 0.000 0.409 48 S N 0.419 116.247 115.700 0.214 0.000 2.724 48 S HA 0.159 4.580 4.470 -0.081 0.000 0.278 48 S C 0.038 174.864 174.600 0.377 0.000 1.190 48 S CA -0.011 58.354 58.200 0.275 0.000 0.860 48 S CB 0.718 64.088 63.200 0.284 0.000 1.206 48 S HN 0.307 nan 8.310 nan 0.000 0.507 49 D N -0.124 120.522 120.400 0.410 0.000 2.371 49 D HA 0.023 4.615 4.640 -0.081 0.000 0.221 49 D C 1.063 177.450 176.300 0.145 0.000 0.986 49 D CA 0.436 54.610 54.000 0.290 0.000 0.899 49 D CB -0.056 40.711 40.800 -0.055 0.000 0.902 49 D HN 0.362 nan 8.370 nan 0.000 0.530 50 R N -1.376 119.208 120.500 0.140 0.000 2.531 50 R HA 0.163 4.455 4.340 -0.081 0.000 0.316 50 R C -0.836 175.312 176.300 -0.254 0.000 0.955 50 R CA -0.168 55.890 56.100 -0.070 0.000 1.120 50 R CB 0.445 30.652 30.300 -0.153 0.000 1.361 50 R HN 0.078 nan 8.270 nan 0.000 0.534 51 W N 0.214 121.572 121.300 0.096 0.000 2.739 51 W HA 0.496 5.108 4.660 -0.080 0.000 0.331 51 W C -0.444 176.137 176.519 0.103 0.000 1.049 51 W CA -0.678 56.719 57.345 0.087 0.000 1.234 51 W CB 1.799 31.293 29.460 0.056 0.000 1.404 51 W HN -0.413 nan 8.180 nan 0.000 0.477 52 V N 4.637 124.768 119.914 0.360 0.000 2.555 52 V HA 0.460 4.532 4.120 -0.081 0.000 0.302 52 V C -0.871 175.398 176.094 0.292 0.000 1.038 52 V CA -1.065 61.399 62.300 0.274 0.000 0.887 52 V CB 1.618 33.561 31.823 0.199 0.000 0.991 52 V HN 0.348 nan 8.190 nan 0.000 0.434 53 L N 4.346 125.716 121.223 0.244 0.000 2.307 53 L HA 0.870 5.162 4.340 -0.081 0.000 0.284 53 L C -0.082 176.907 176.870 0.199 0.000 1.023 53 L CA 0.906 55.884 54.840 0.230 0.000 0.810 53 L CB 1.807 43.988 42.059 0.203 0.000 1.231 53 L HN 0.859 nan 8.230 nan 0.000 0.423 54 T N 2.842 117.507 114.554 0.184 0.000 2.671 54 T HA 0.795 5.097 4.350 -0.081 0.000 0.300 54 T C -1.406 173.341 174.700 0.079 0.000 1.238 54 T CA -0.058 62.117 62.100 0.125 0.000 1.020 54 T CB 1.180 70.106 68.868 0.096 0.000 1.503 54 T HN 0.838 nan 8.240 nan 0.000 0.497 55 A N 0.784 123.597 122.820 -0.011 0.000 2.328 55 A HA 0.701 4.973 4.320 -0.081 0.000 0.284 55 A C 1.520 178.977 177.584 -0.211 0.000 1.160 55 A CA 0.289 52.268 52.037 -0.097 0.000 0.818 55 A CB 0.215 19.111 19.000 -0.173 0.000 1.087 55 A HN 1.207 nan 8.150 nan 0.000 0.504 56 A N 1.670 124.328 122.820 -0.269 0.000 1.948 56 A HA -0.212 4.060 4.320 -0.081 0.000 0.220 56 A C 1.832 179.190 177.584 -0.376 0.000 1.177 56 A CA 1.946 53.705 52.037 -0.463 0.000 0.636 56 A CB -1.065 17.319 19.000 -1.027 0.000 0.815 56 A HN 1.122 nan 8.150 nan 0.000 0.449 57 H N -1.737 117.197 119.070 -0.226 0.000 2.521 57 H HA -0.086 4.422 4.556 -0.080 0.000 0.286 57 H C 1.837 177.187 175.328 0.037 0.000 1.034 57 H CA 1.376 57.450 56.048 0.044 0.000 1.278 57 H CB -0.830 29.039 29.762 0.179 0.000 1.386 57 H HN 0.428 nan 8.280 nan 0.000 0.567 58 c N 1.098 119.454 118.600 -0.406 0.000 2.432 58 c HA 0.149 4.671 4.570 -0.081 0.000 0.280 58 c C 1.519 175.568 174.090 -0.068 0.000 1.353 58 c CA -0.027 56.175 56.329 -0.212 0.000 1.766 58 c CB -0.791 41.599 42.510 -0.199 0.000 1.924 58 c HN 0.334 nan 8.230 nan 0.000 0.509 59 L N -0.799 120.387 121.223 -0.061 0.000 2.331 59 L HA 0.432 4.724 4.340 -0.081 0.000 0.268 59 L C 0.334 177.197 176.870 -0.011 0.000 1.015 59 L CA -0.063 54.761 54.840 -0.027 0.000 0.807 59 L CB 0.814 42.861 42.059 -0.020 0.000 1.293 59 L HN -0.158 nan 8.230 nan 0.000 0.451 60 T N -0.912 113.622 114.554 -0.035 0.000 2.952 60 T HA 0.157 4.459 4.350 -0.081 0.000 0.286 60 T C 0.866 175.544 174.700 -0.037 0.000 1.024 60 T CA -0.607 61.470 62.100 -0.039 0.000 1.029 60 T CB 1.355 70.199 68.868 -0.040 0.000 1.094 60 T HN 0.625 nan 8.240 nan 0.000 0.515 61 E N 1.841 122.013 120.200 -0.046 0.000 2.086 61 E HA -0.241 4.061 4.350 -0.081 0.000 0.205 61 E C 1.208 177.789 176.600 -0.031 0.000 1.027 61 E CA 1.501 57.875 56.400 -0.043 0.000 0.830 61 E CB -0.375 29.288 29.700 -0.061 0.000 0.751 61 E HN 0.449 nan 8.360 nan 0.000 0.456 62 N N 1.059 119.739 118.700 -0.033 0.000 2.571 62 N HA -0.063 4.629 4.740 -0.081 0.000 0.189 62 N C 0.778 176.273 175.510 -0.025 0.000 1.154 62 N CA 0.617 53.651 53.050 -0.027 0.000 0.907 62 N CB -0.002 38.469 38.487 -0.027 0.000 0.977 62 N HN 0.218 nan 8.380 nan 0.000 0.449 63 D N -0.216 120.167 120.400 -0.028 0.000 2.346 63 D HA 0.132 4.724 4.640 -0.081 0.000 0.206 63 D C 0.494 176.774 176.300 -0.033 0.000 1.001 63 D CA 0.330 54.309 54.000 -0.034 0.000 0.871 63 D CB 0.859 41.636 40.800 -0.039 0.000 0.943 63 D HN 0.222 nan 8.370 nan 0.000 0.518 64 L N 0.011 121.225 121.223 -0.015 0.000 2.301 64 L HA 0.535 4.826 4.340 -0.081 0.000 0.264 64 L C -0.872 176.022 176.870 0.039 0.000 1.016 64 L CA -1.025 53.819 54.840 0.006 0.000 0.821 64 L CB 1.828 43.895 42.059 0.014 0.000 1.346 64 L HN -0.293 nan 8.230 nan 0.000 0.429 65 L N 0.848 122.124 121.223 0.088 0.000 2.422 65 L HA 0.609 4.900 4.340 -0.081 0.000 0.264 65 L C -0.738 176.215 176.870 0.139 0.000 0.984 65 L CA -0.411 54.502 54.840 0.123 0.000 0.819 65 L CB 2.368 44.546 42.059 0.199 0.000 1.330 65 L HN 0.203 nan 8.230 nan 0.000 0.410 66 V N 3.848 123.823 119.914 0.102 0.000 2.384 66 V HA 0.555 4.626 4.120 -0.081 0.000 0.287 66 V C -0.297 175.842 176.094 0.076 0.000 1.020 66 V CA -0.648 61.712 62.300 0.100 0.000 0.850 66 V CB 1.627 33.503 31.823 0.089 0.000 0.987 66 V HN 0.632 nan 8.190 nan 0.000 0.436 67 R N 6.219 126.753 120.500 0.057 0.000 2.343 67 R HA 0.694 4.986 4.340 -0.081 0.000 0.320 67 R C -1.027 175.301 176.300 0.045 0.000 0.956 67 R CA -0.421 55.681 56.100 0.003 0.000 0.836 67 R CB 1.640 31.866 30.300 -0.122 0.000 1.151 67 R HN 0.582 nan 8.270 nan 0.000 0.450 68 I N 0.543 121.152 120.570 0.065 0.000 2.603 68 I HA 0.468 4.590 4.170 -0.081 0.000 0.300 68 I C 0.975 177.144 176.117 0.087 0.000 1.017 68 I CA -0.808 60.555 61.300 0.105 0.000 1.098 68 I CB 2.041 40.116 38.000 0.125 0.000 1.279 68 I HN 0.879 nan 8.210 nan 0.000 0.437 69 G N 3.264 112.132 108.800 0.113 0.000 2.137 69 G HA2 -0.218 3.693 3.960 -0.081 0.000 0.237 69 G HA3 -0.218 3.693 3.960 -0.081 0.000 0.237 69 G C 0.074 175.012 174.900 0.063 0.000 1.002 69 G CA -0.292 44.871 45.100 0.105 0.000 0.702 69 G HN 0.633 nan 8.290 nan 0.000 0.515 70 K N -1.269 119.205 120.400 0.123 0.000 2.126 70 K HA 0.561 4.833 4.320 -0.081 0.000 0.257 70 K C 0.796 177.591 176.600 0.324 0.000 1.007 70 K CA -0.248 56.116 56.287 0.129 0.000 0.928 70 K CB 1.073 33.562 32.500 -0.018 0.000 1.013 70 K HN 0.329 nan 8.250 nan 0.000 0.473 71 H N -0.401 118.746 119.070 0.129 0.000 2.067 71 H HA 0.112 4.608 4.556 -0.101 0.000 0.220 71 H C 0.079 175.568 175.328 0.268 0.000 0.883 71 H CA 0.263 56.417 56.048 0.177 0.000 1.042 71 H CB 0.303 30.074 29.762 0.015 0.000 1.305 71 H HN 0.471 nan 8.280 nan 0.000 0.430 72 S N 0.966 116.697 115.700 0.052 0.000 2.549 72 S HA 0.069 4.490 4.470 -0.081 0.000 0.283 72 S C 1.502 176.009 174.600 -0.155 0.000 1.320 72 S CA -0.135 58.037 58.200 -0.047 0.000 1.058 72 S CB 0.678 63.848 63.200 -0.051 0.000 0.882 72 S HN 0.543 nan 8.310 nan 0.000 0.498 73 R N 2.239 122.648 120.500 -0.152 0.000 2.062 73 R HA -0.084 4.208 4.340 -0.081 0.000 0.231 73 R C 2.051 178.154 176.300 -0.328 0.000 1.136 73 R CA 2.248 58.109 56.100 -0.398 0.000 0.948 73 R CB -0.808 29.427 30.300 -0.108 0.000 0.845 73 R HN 0.848 nan 8.270 nan 0.000 0.430 74 T N -2.131 112.330 114.554 -0.155 0.000 3.037 74 T HA 0.214 4.516 4.350 -0.081 0.000 0.252 74 T C 0.663 175.303 174.700 -0.099 0.000 1.073 74 T CA -0.343 61.694 62.100 -0.105 0.000 1.091 74 T CB 0.079 68.930 68.868 -0.028 0.000 0.935 74 T HN -0.000 nan 8.240 nan 0.000 0.488 75 R N 1.090 121.535 120.500 -0.093 0.000 2.594 75 R HA 0.484 4.775 4.340 -0.081 0.000 0.272 75 R C -0.115 176.141 176.300 -0.073 0.000 1.074 75 R CA -0.611 55.452 56.100 -0.061 0.000 1.105 75 R CB -0.048 30.219 30.300 -0.055 0.000 1.008 75 R HN 0.442 nan 8.270 nan 0.000 0.472 76 Y N 1.263 121.487 120.300 -0.127 0.000 2.576 76 Y HA 0.492 5.015 4.550 -0.045 0.000 0.406 76 Y C -0.191 175.645 175.900 -0.107 0.000 1.381 76 Y CA -0.591 57.427 58.100 -0.138 0.000 1.763 76 Y CB 0.751 39.137 38.460 -0.122 0.000 1.736 76 Y HN 0.465 nan 8.280 nan 0.000 0.634 77 R N 0.968 121.114 120.500 -0.590 0.000 2.563 77 R HA 0.212 4.504 4.340 -0.081 0.000 0.262 77 R C -0.878 175.293 176.300 -0.214 0.000 1.128 77 R CA 0.088 55.968 56.100 -0.365 0.000 0.969 77 R CB 0.494 30.738 30.300 -0.095 0.000 1.251 77 R HN 0.989 nan 8.270 nan 0.000 0.442 78 N N 2.158 120.774 118.700 -0.141 0.000 2.863 78 N HA -0.257 4.434 4.740 -0.081 0.000 0.245 78 N C 0.403 175.857 175.510 -0.094 0.000 1.001 78 N CA 1.332 54.336 53.050 -0.076 0.000 0.901 78 N CB -0.642 37.819 38.487 -0.043 0.000 1.124 78 N HN 0.509 nan 8.380 nan 0.000 0.582 79 I N 0.236 120.696 120.570 -0.183 0.000 3.534 79 I HA 0.004 4.126 4.170 -0.081 0.000 0.251 79 I C 1.126 177.161 176.117 -0.138 0.000 1.136 79 I CA -0.096 61.074 61.300 -0.216 0.000 1.475 79 I CB 0.039 37.794 38.000 -0.409 0.000 1.526 79 I HN 0.151 nan 8.210 nan 0.000 0.454 80 E N 2.913 122.994 120.200 -0.199 0.000 2.374 80 E HA 0.255 4.557 4.350 -0.081 0.000 0.260 80 E C -0.836 175.732 176.600 -0.052 0.000 1.101 80 E CA -0.370 55.956 56.400 -0.123 0.000 0.907 80 E CB 1.031 30.622 29.700 -0.183 0.000 1.014 80 E HN -0.048 nan 8.360 nan 0.000 0.427 81 K N 2.151 122.559 120.400 0.012 0.000 2.324 81 K HA 0.473 4.744 4.320 -0.081 0.000 0.253 81 K C -1.000 175.633 176.600 0.054 0.000 0.932 81 K CA -0.458 55.859 56.287 0.050 0.000 0.799 81 K CB 1.694 34.236 32.500 0.069 0.000 1.154 81 K HN 0.497 nan 8.250 nan 0.000 0.425 82 I N 2.084 122.694 120.570 0.067 0.000 2.354 82 I HA 0.407 4.529 4.170 -0.081 0.000 0.292 82 I C -0.442 175.704 176.117 0.047 0.000 0.989 82 I CA -0.542 60.792 61.300 0.056 0.000 1.188 82 I CB 1.867 39.904 38.000 0.062 0.000 1.342 82 I HN 0.462 nan 8.210 nan 0.000 0.457 83 S N 6.293 122.020 115.700 0.046 0.000 2.599 83 S HA 0.672 5.094 4.470 -0.081 0.000 0.287 83 S C -0.539 174.078 174.600 0.028 0.000 1.105 83 S CA -0.907 57.312 58.200 0.033 0.000 0.899 83 S CB 2.352 65.570 63.200 0.031 0.000 1.100 83 S HN 0.457 nan 8.310 nan 0.000 0.482 84 M N 1.803 121.409 119.600 0.010 0.000 2.423 84 M HA 0.476 4.908 4.480 -0.081 0.000 0.335 84 M C -1.137 175.153 176.300 -0.017 0.000 1.177 84 M CA -0.555 54.746 55.300 0.001 0.000 1.038 84 M CB 0.939 33.536 32.600 -0.006 0.000 1.641 84 M HN 0.429 nan 8.290 nan 0.000 0.455 85 L N 1.548 122.759 121.223 -0.020 0.000 2.305 85 L HA 0.233 4.525 4.340 -0.081 0.000 0.281 85 L C 1.126 177.960 176.870 -0.060 0.000 1.085 85 L CA 0.004 54.820 54.840 -0.040 0.000 0.813 85 L CB 0.849 42.892 42.059 -0.026 0.000 1.157 85 L HN 0.828 nan 8.230 nan 0.000 0.436 86 E N 1.874 122.020 120.200 -0.089 0.000 2.127 86 E HA 0.058 4.359 4.350 -0.081 0.000 0.191 86 E C 0.110 176.641 176.600 -0.115 0.000 0.964 86 E CA 0.604 56.947 56.400 -0.095 0.000 0.832 86 E CB 0.691 30.325 29.700 -0.111 0.000 0.790 86 E HN 0.298 nan 8.360 nan 0.000 0.465 87 K N 0.484 120.803 120.400 -0.135 0.000 2.569 87 K HA 0.352 4.623 4.320 -0.081 0.000 0.259 87 K C -1.645 174.814 176.600 -0.234 0.000 0.932 87 K CA -0.488 55.657 56.287 -0.237 0.000 0.833 87 K CB 1.469 33.777 32.500 -0.320 0.000 1.340 87 K HN 0.029 nan 8.250 nan 0.000 0.429 88 I N 3.515 123.887 120.570 -0.331 0.000 2.412 88 I HA 0.377 4.499 4.170 -0.081 0.000 0.296 88 I C -0.916 174.985 176.117 -0.360 0.000 0.987 88 I CA -0.916 60.283 61.300 -0.168 0.000 1.180 88 I CB 1.032 38.988 38.000 -0.073 0.000 1.340 88 I HN 0.424 nan 8.210 nan 0.000 0.455 89 Y N 6.046 126.440 120.300 0.158 0.000 2.329 89 Y HA 0.510 5.011 4.550 -0.082 0.000 0.328 89 Y C -0.119 176.007 175.900 0.377 0.000 0.992 89 Y CA -0.685 57.558 58.100 0.238 0.000 1.151 89 Y CB 1.310 39.920 38.460 0.250 0.000 1.150 89 Y HN 0.243 nan 8.280 nan 0.000 0.450 90 I N 3.126 123.947 120.570 0.419 0.000 2.437 90 I HA 0.165 4.287 4.170 -0.081 0.000 0.298 90 I C 0.400 176.642 176.117 0.208 0.000 0.984 90 I CA -0.938 60.527 61.300 0.275 0.000 1.214 90 I CB 1.109 39.218 38.000 0.183 0.000 1.365 90 I HN 0.644 nan 8.210 nan 0.000 0.469 91 H N 8.190 127.091 119.070 -0.282 0.000 3.125 91 H HA 0.014 4.522 4.556 -0.081 0.000 0.310 91 H C -1.654 173.595 175.328 -0.132 0.000 0.980 91 H CA -0.915 54.739 56.048 -0.657 0.000 1.422 91 H CB 1.203 30.471 29.762 -0.824 0.000 1.432 91 H HN 0.312 nan 8.280 nan 0.000 0.577 92 P HA -0.093 nan 4.420 nan 0.000 0.221 92 P C 0.482 177.928 177.300 0.243 0.000 1.145 92 P CA 1.297 64.482 63.100 0.143 0.000 0.795 92 P CB 0.239 31.991 31.700 0.088 0.000 0.775 93 R N -1.972 118.802 120.500 0.457 0.000 2.546 93 R HA 0.133 4.425 4.340 -0.081 0.000 0.320 93 R C 0.189 176.534 176.300 0.075 0.000 1.021 93 R CA -0.693 55.516 56.100 0.182 0.000 1.088 93 R CB -0.359 29.994 30.300 0.088 0.000 1.278 93 R HN 0.123 nan 8.270 nan 0.000 0.557 94 Y N 2.264 122.577 120.300 0.021 0.000 2.805 94 Y HA -0.075 4.427 4.550 -0.080 0.000 0.331 94 Y C 0.056 175.955 175.900 -0.002 0.000 1.241 94 Y CA -0.460 57.639 58.100 -0.001 0.000 1.546 94 Y CB 0.162 38.689 38.460 0.111 0.000 1.248 94 Y HN -0.076 nan 8.280 nan 0.000 0.559 95 N N 8.500 127.055 118.700 -0.240 0.000 3.091 95 N HA 0.046 4.738 4.740 -0.081 0.000 0.255 95 N C -0.493 174.672 175.510 -0.575 0.000 1.204 95 N CA -0.666 52.110 53.050 -0.456 0.000 0.990 95 N CB -0.298 38.024 38.487 -0.274 0.000 1.260 95 N HN 0.779 nan 8.380 nan 0.000 0.502 96 W N 3.247 124.053 121.300 -0.823 0.000 2.423 96 W HA 0.202 4.814 4.660 -0.080 0.000 0.447 96 W C 0.863 177.190 176.519 -0.320 0.000 0.711 96 W CA -0.611 56.366 57.345 -0.613 0.000 2.283 96 W CB -0.715 28.359 29.460 -0.643 0.000 0.914 96 W HN 0.480 nan 8.180 nan 0.000 0.641 97 E N 3.141 123.139 120.200 -0.338 0.000 2.241 97 E HA -0.365 3.936 4.350 -0.081 0.000 0.244 97 E C 1.054 177.486 176.600 -0.280 0.000 1.070 97 E CA 3.139 59.380 56.400 -0.266 0.000 0.998 97 E CB -0.221 29.334 29.700 -0.242 0.000 0.879 97 E HN 0.468 nan 8.360 nan 0.000 0.501 98 N N -0.961 117.569 118.700 -0.283 0.000 2.240 98 N HA 0.085 4.777 4.740 -0.081 0.000 0.240 98 N C 0.263 175.576 175.510 -0.328 0.000 1.277 98 N CA 0.205 53.034 53.050 -0.369 0.000 0.873 98 N CB 0.199 38.507 38.487 -0.299 0.000 1.222 98 N HN 0.385 nan 8.380 nan 0.000 0.507 99 L N -0.607 120.516 121.223 -0.168 0.000 4.291 99 L HA -0.233 4.059 4.340 -0.081 0.000 0.413 99 L C -0.546 176.423 176.870 0.166 0.000 1.162 99 L CA 0.687 55.573 54.840 0.077 0.000 0.961 99 L CB -1.770 40.334 42.059 0.075 0.000 2.095 99 L HN 0.256 nan 8.230 nan 0.000 0.838 100 D N 1.353 121.784 120.400 0.051 0.000 2.455 100 D HA 0.211 4.802 4.640 -0.081 0.000 0.241 100 D C 0.939 177.282 176.300 0.073 0.000 1.138 100 D CA 0.507 54.541 54.000 0.057 0.000 0.877 100 D CB 0.429 41.214 40.800 -0.024 0.000 1.187 100 D HN 0.185 nan 8.370 nan 0.000 0.451 101 R N 1.704 122.218 120.500 0.023 0.000 3.332 101 R HA -0.199 4.092 4.340 -0.081 0.000 0.263 101 R C -0.890 175.423 176.300 0.022 0.000 1.053 101 R CA 0.454 56.493 56.100 -0.101 0.000 0.705 101 R CB -1.600 28.453 30.300 -0.411 0.000 1.166 101 R HN 0.459 nan 8.270 nan 0.000 0.427 102 D N 1.429 121.896 120.400 0.111 0.000 2.508 102 D HA 0.371 4.963 4.640 -0.081 0.000 0.224 102 D C -0.220 176.077 176.300 -0.005 0.000 1.171 102 D CA 0.086 54.130 54.000 0.073 0.000 1.006 102 D CB 0.197 41.150 40.800 0.255 0.000 1.073 102 D HN 0.380 nan 8.370 nan 0.000 0.513 103 I N 1.231 121.741 120.570 -0.100 0.000 2.841 103 I HA 0.693 4.814 4.170 -0.081 0.000 0.298 103 I C -1.885 174.236 176.117 0.008 0.000 1.304 103 I CA -0.604 60.695 61.300 -0.001 0.000 1.019 103 I CB 1.785 39.826 38.000 0.068 0.000 1.282 103 I HN 0.313 nan 8.210 nan 0.000 0.432 104 A N 6.872 129.813 122.820 0.201 0.000 2.589 104 A HA 0.769 5.040 4.320 -0.081 0.000 0.296 104 A C -2.162 175.679 177.584 0.429 0.000 1.062 104 A CA -0.488 51.758 52.037 0.349 0.000 0.686 104 A CB 1.570 20.670 19.000 0.166 0.000 1.282 104 A HN 0.603 nan 8.150 nan 0.000 0.404 105 L N 1.457 123.004 121.223 0.540 0.000 2.334 105 L HA 0.720 5.012 4.340 -0.081 0.000 0.276 105 L C -0.451 176.738 176.870 0.531 0.000 1.014 105 L CA -0.354 54.773 54.840 0.479 0.000 0.815 105 L CB 1.937 44.195 42.059 0.331 0.000 1.268 105 L HN 0.770 nan 8.230 nan 0.000 0.428 106 M N 3.387 123.260 119.600 0.454 0.000 2.197 106 M HA 0.367 4.798 4.480 -0.081 0.000 0.301 106 M C -0.736 175.612 176.300 0.080 0.000 0.987 106 M CA -0.532 54.927 55.300 0.265 0.000 0.921 106 M CB 2.072 34.763 32.600 0.152 0.000 1.569 106 M HN 0.320 nan 8.290 nan 0.000 0.431 107 K N 4.526 124.807 120.400 -0.199 0.000 2.262 107 K HA 0.533 4.804 4.320 -0.081 0.000 0.282 107 K C -1.027 175.351 176.600 -0.370 0.000 1.066 107 K CA -0.416 55.419 56.287 -0.754 0.000 0.901 107 K CB 0.709 32.634 32.500 -0.959 0.000 1.089 107 K HN 0.744 nan 8.250 nan 0.000 0.476 108 L N 4.654 125.678 121.223 -0.333 0.000 2.461 108 L HA 0.052 4.343 4.340 -0.081 0.000 0.272 108 L C 1.618 178.401 176.870 -0.146 0.000 1.197 108 L CA -0.084 54.659 54.840 -0.162 0.000 0.836 108 L CB 0.497 42.497 42.059 -0.099 0.000 1.105 108 L HN 0.849 nan 8.230 nan 0.000 0.477 109 K N 1.274 121.622 120.400 -0.087 0.000 2.103 109 K HA -0.097 4.175 4.320 -0.081 0.000 0.207 109 K C -0.175 176.387 176.600 -0.064 0.000 1.048 109 K CA 1.466 57.711 56.287 -0.070 0.000 0.930 109 K CB 0.219 32.692 32.500 -0.044 0.000 0.716 109 K HN 0.531 nan 8.250 nan 0.000 0.444 110 K N -0.105 120.261 120.400 -0.056 0.000 2.532 110 K HA 0.313 4.584 4.320 -0.081 0.000 0.265 110 K C -2.886 173.688 176.600 -0.043 0.000 0.948 110 K CA -2.189 54.070 56.287 -0.047 0.000 0.842 110 K CB 1.721 34.202 32.500 -0.031 0.000 1.392 110 K HN -0.254 nan 8.250 nan 0.000 0.436 111 P HA -0.039 nan 4.420 nan 0.000 0.266 111 P C -0.574 176.705 177.300 -0.036 0.000 1.195 111 P CA -0.448 62.625 63.100 -0.044 0.000 0.768 111 P CB 0.645 32.303 31.700 -0.070 0.000 0.838 112 V N 2.237 122.148 119.914 -0.005 0.000 2.617 112 V HA 0.651 4.723 4.120 -0.081 0.000 0.298 112 V C -0.226 175.831 176.094 -0.061 0.000 1.048 112 V CA -0.758 61.560 62.300 0.030 0.000 0.964 112 V CB 1.169 33.074 31.823 0.136 0.000 1.004 112 V HN 0.717 nan 8.190 nan 0.000 0.466 113 A N 5.726 128.527 122.820 -0.030 0.000 2.301 113 A HA 0.747 5.019 4.320 -0.081 0.000 0.312 113 A C -0.525 177.127 177.584 0.113 0.000 1.182 113 A CA -0.489 51.481 52.037 -0.113 0.000 0.826 113 A CB 0.253 19.214 19.000 -0.066 0.000 1.134 113 A HN 0.685 nan 8.150 nan 0.000 0.501 114 F N 1.465 121.444 119.950 0.049 0.000 2.444 114 F HA 0.511 4.988 4.527 -0.084 0.000 0.331 114 F C 1.338 177.177 175.800 0.066 0.000 1.167 114 F CA -0.026 58.017 58.000 0.071 0.000 1.262 114 F CB 0.701 39.753 39.000 0.086 0.000 1.196 114 F HN 0.779 nan 8.300 nan 0.000 0.583 115 S N -0.527 115.340 115.700 0.279 0.000 2.757 115 S HA 0.318 4.740 4.470 -0.081 0.000 0.285 115 S C 0.093 174.666 174.600 -0.045 0.000 1.196 115 S CA -0.736 57.526 58.200 0.104 0.000 0.856 115 S CB 1.177 64.450 63.200 0.121 0.000 1.212 115 S HN 0.339 nan 8.310 nan 0.000 0.516 116 D N 0.032 120.252 120.400 -0.301 0.000 2.218 116 D HA 0.032 4.623 4.640 -0.081 0.000 0.204 116 D C 0.774 176.703 176.300 -0.620 0.000 0.976 116 D CA 1.567 55.229 54.000 -0.563 0.000 0.853 116 D CB -0.279 39.976 40.800 -0.908 0.000 0.939 116 D HN 0.605 nan 8.370 nan 0.000 0.481 117 Y N -0.691 119.589 120.300 -0.034 0.000 2.444 117 Y HA 0.365 4.889 4.550 -0.043 0.000 0.249 117 Y C 0.694 176.566 175.900 -0.047 0.000 1.134 117 Y CA -0.222 57.839 58.100 -0.065 0.000 1.261 117 Y CB 0.800 39.231 38.460 -0.049 0.000 1.143 117 Y HN -0.197 nan 8.280 nan 0.000 0.523 118 I N 0.578 121.214 120.570 0.111 0.000 2.468 118 I HA 0.337 4.459 4.170 -0.081 0.000 0.284 118 I C -1.319 174.832 176.117 0.056 0.000 1.038 118 I CA -0.483 60.886 61.300 0.116 0.000 1.083 118 I CB 1.568 39.694 38.000 0.210 0.000 1.223 118 I HN 0.067 nan 8.210 nan 0.000 0.443 119 H N 7.142 126.092 119.070 -0.201 0.000 3.123 119 H HA 0.418 4.924 4.556 -0.083 0.000 0.346 119 H C -2.951 172.282 175.328 -0.158 0.000 1.138 119 H CA -0.959 54.854 56.048 -0.391 0.000 1.273 119 H CB 3.084 32.724 29.762 -0.203 0.000 1.926 119 H HN 0.204 nan 8.280 nan 0.000 0.524 120 P HA 0.140 nan 4.420 nan 0.000 0.277 120 P C -0.700 176.631 177.300 0.052 0.000 1.240 120 P CA -0.399 62.617 63.100 -0.140 0.000 0.798 120 P CB 1.530 33.080 31.700 -0.251 0.000 0.979 121 V N 2.323 122.195 119.914 -0.069 0.000 2.863 121 V HA 0.259 4.331 4.120 -0.081 0.000 0.307 121 V C -0.134 175.779 176.094 -0.301 0.000 1.061 121 V CA -0.456 61.551 62.300 -0.487 0.000 1.024 121 V CB 1.181 32.394 31.823 -1.017 0.000 1.049 121 V HN 0.686 nan 8.190 nan 0.000 0.471 122 C N 5.241 124.312 119.300 -0.382 0.000 2.534 122 C HA 0.480 4.891 4.460 -0.081 0.000 0.385 122 C C 0.201 175.144 174.990 -0.078 0.000 1.264 122 C CA -0.886 57.962 59.018 -0.285 0.000 2.342 122 C CB -0.077 27.280 27.740 -0.638 0.000 2.564 122 C HN 0.706 nan 8.230 nan 0.000 0.603 123 L N 4.222 125.490 121.223 0.074 0.000 2.307 123 L HA 0.377 4.669 4.340 -0.081 0.000 0.282 123 L C -1.881 175.181 176.870 0.320 0.000 1.051 123 L CA -1.380 53.569 54.840 0.180 0.000 0.804 123 L CB 1.043 43.180 42.059 0.130 0.000 1.197 123 L HN 0.450 nan 8.230 nan 0.000 0.431 124 P HA 0.085 nan 4.420 nan 0.000 0.272 124 P C -1.448 175.963 177.300 0.184 0.000 1.223 124 P CA -0.371 62.844 63.100 0.193 0.000 0.784 124 P CB 0.565 32.328 31.700 0.104 0.000 0.923 125 D N -0.162 120.212 120.400 -0.043 0.000 2.326 125 D HA 0.263 4.855 4.640 -0.081 0.000 0.251 125 D C 1.269 177.300 176.300 -0.448 0.000 1.023 125 D CA -0.938 53.029 54.000 -0.055 0.000 0.966 125 D CB 0.896 41.673 40.800 -0.039 0.000 1.156 125 D HN 0.191 nan 8.370 nan 0.000 0.494 126 R N 0.195 120.454 120.500 -0.401 0.000 2.119 126 R HA -0.221 4.071 4.340 -0.081 0.000 0.246 126 R C 1.544 177.543 176.300 -0.503 0.000 1.146 126 R CA 2.003 57.693 56.100 -0.683 0.000 0.962 126 R CB -0.162 30.061 30.300 -0.129 0.000 0.863 126 R HN 0.641 nan 8.270 nan 0.000 0.442 127 E N -0.306 119.710 120.200 -0.306 0.000 2.216 127 E HA -0.032 4.270 4.350 -0.081 0.000 0.192 127 E C 0.217 176.647 176.600 -0.284 0.000 0.988 127 E CA 0.601 56.857 56.400 -0.241 0.000 0.834 127 E CB -0.493 29.114 29.700 -0.154 0.000 0.772 127 E HN 0.142 nan 8.360 nan 0.000 0.479 128 T N 2.636 116.975 114.554 -0.360 0.000 2.817 128 T HA 0.284 4.586 4.350 -0.081 0.000 0.295 128 T C 1.123 175.593 174.700 -0.383 0.000 0.958 128 T CA 0.279 62.124 62.100 -0.425 0.000 1.157 128 T CB 0.411 68.872 68.868 -0.679 0.000 0.898 128 T HN 0.255 nan 8.240 nan 0.000 0.536 129 L N 1.360 122.531 121.223 -0.087 0.000 2.208 129 L HA -0.140 4.152 4.340 -0.081 0.000 0.478 129 L C 0.672 177.484 176.870 -0.097 0.000 0.724 129 L CA 0.398 55.263 54.840 0.041 0.000 2.975 129 L CB -0.979 41.066 42.059 -0.022 0.000 0.837 129 L HN 0.534 nan 8.230 nan 0.000 0.703 130 L N 2.971 124.049 121.223 -0.243 0.000 2.376 130 L HA 0.163 4.455 4.340 -0.081 0.000 0.250 130 L C 0.199 176.826 176.870 -0.405 0.000 1.335 130 L CA 0.735 55.367 54.840 -0.348 0.000 1.214 130 L CB 0.010 41.853 42.059 -0.359 0.000 1.395 130 L HN 0.249 nan 8.230 nan 0.000 0.424 131 Q N 1.333 120.789 119.800 -0.573 0.000 2.372 131 Q HA 0.501 4.792 4.340 -0.081 0.000 0.273 131 Q C -0.335 175.365 176.000 -0.500 0.000 1.078 131 Q CA -0.819 54.581 55.803 -0.671 0.000 0.806 131 Q CB 2.806 30.871 28.738 -1.121 0.000 1.332 131 Q HN 0.522 nan 8.270 nan 0.000 0.435 132 A N 0.731 123.370 122.820 -0.303 0.000 2.548 132 A HA 0.417 4.689 4.320 -0.081 0.000 0.247 132 A C 1.166 178.701 177.584 -0.081 0.000 1.067 132 A CA 1.332 53.267 52.037 -0.170 0.000 0.757 132 A CB -0.641 18.281 19.000 -0.130 0.000 0.996 132 A HN 1.053 nan 8.150 nan 0.000 0.504 133 G N 1.102 109.904 108.800 0.003 0.000 2.284 133 G HA2 -0.205 3.706 3.960 -0.081 0.000 0.216 133 G HA3 -0.205 3.706 3.960 -0.081 0.000 0.216 133 G C 0.073 175.109 174.900 0.227 0.000 1.009 133 G CA 0.117 45.281 45.100 0.106 0.000 0.625 133 G HN 0.738 nan 8.290 nan 0.000 0.501 134 Y N 2.405 122.672 120.300 -0.056 0.000 2.442 134 Y HA 0.524 5.025 4.550 -0.081 0.000 0.330 134 Y C 1.195 177.077 175.900 -0.030 0.000 1.129 134 Y CA -0.567 57.502 58.100 -0.052 0.000 1.365 134 Y CB 0.532 38.947 38.460 -0.076 0.000 1.233 134 Y HN 0.164 nan 8.280 nan 0.000 0.529 135 K N 1.757 122.208 120.400 0.084 0.000 2.118 135 K HA 0.663 4.934 4.320 -0.081 0.000 0.267 135 K C 0.388 176.988 176.600 -0.000 0.000 0.991 135 K CA -0.507 55.805 56.287 0.042 0.000 0.916 135 K CB 1.284 33.790 32.500 0.010 0.000 1.041 135 K HN 0.851 nan 8.250 nan 0.000 0.455 136 G N 0.864 109.616 108.800 -0.081 0.000 2.816 136 G HA2 0.577 4.488 3.960 -0.081 0.000 0.288 136 G HA3 0.577 4.488 3.960 -0.081 0.000 0.288 136 G C -1.457 173.111 174.900 -0.553 0.000 1.334 136 G CA -0.649 44.120 45.100 -0.551 0.000 0.978 136 G HN 0.512 nan 8.290 nan 0.000 0.493 137 R N -0.650 119.433 120.500 -0.695 0.000 2.628 137 R HA 0.635 4.926 4.340 -0.081 0.000 0.288 137 R C -1.686 174.445 176.300 -0.281 0.000 0.980 137 R CA -0.446 55.474 56.100 -0.300 0.000 0.891 137 R CB 2.259 32.525 30.300 -0.057 0.000 1.188 137 R HN 0.371 nan 8.270 nan 0.000 0.450 138 V N 2.671 122.535 119.914 -0.084 0.000 2.680 138 V HA 0.581 4.652 4.120 -0.081 0.000 0.309 138 V C -0.238 175.859 176.094 0.005 0.000 1.052 138 V CA -0.666 61.658 62.300 0.041 0.000 0.908 138 V CB 1.966 33.903 31.823 0.190 0.000 1.001 138 V HN 1.002 nan 8.190 nan 0.000 0.431 139 T N 0.105 114.656 114.554 -0.005 0.000 2.906 139 T HA 0.972 5.273 4.350 -0.081 0.000 0.295 139 T C -0.207 174.400 174.700 -0.154 0.000 1.075 139 T CA -0.309 61.721 62.100 -0.115 0.000 1.005 139 T CB 2.154 70.912 68.868 -0.184 0.000 1.136 139 T HN 1.557 nan 8.240 nan 0.000 0.498 140 G N -0.392 108.221 108.800 -0.312 0.000 2.316 140 G HA2 0.380 4.291 3.960 -0.081 0.000 0.296 140 G HA3 0.380 4.291 3.960 -0.081 0.000 0.296 140 G C -1.220 173.477 174.900 -0.338 0.000 1.399 140 G CA -0.850 44.064 45.100 -0.309 0.000 0.833 140 G HN 0.680 nan 8.290 nan 0.000 0.565 141 W N 1.061 122.366 121.300 0.008 0.000 3.102 141 W HA 0.379 4.993 4.660 -0.078 0.000 0.401 141 W C 1.136 177.646 176.519 -0.015 0.000 1.070 141 W CA -0.139 57.200 57.345 -0.009 0.000 1.921 141 W CB 0.783 30.243 29.460 -0.001 0.000 1.118 141 W HN 0.822 nan 8.180 nan 0.000 0.647 142 G N 1.525 110.411 108.800 0.143 0.000 2.683 142 G HA2 -0.014 3.898 3.960 -0.081 0.000 0.260 142 G HA3 -0.014 3.898 3.960 -0.081 0.000 0.260 142 G C 0.417 175.296 174.900 -0.034 0.000 1.238 142 G CA -0.458 44.671 45.100 0.049 0.000 0.934 142 G HN -0.081 nan 8.290 nan 0.000 0.534 143 N N -0.790 117.817 118.700 -0.156 0.000 2.374 143 N HA -0.014 4.677 4.740 -0.081 0.000 0.241 143 N C 1.379 176.783 175.510 -0.177 0.000 1.262 143 N CA -0.097 52.773 53.050 -0.301 0.000 0.880 143 N CB 1.072 39.192 38.487 -0.613 0.000 1.105 143 N HN 0.326 nan 8.380 nan 0.000 0.438 144 L N 0.166 121.301 121.223 -0.147 0.000 2.509 144 L HA 0.115 4.406 4.340 -0.081 0.000 0.222 144 L C 0.567 177.413 176.870 -0.040 0.000 1.123 144 L CA 0.894 55.706 54.840 -0.048 0.000 0.856 144 L CB -0.040 42.032 42.059 0.021 0.000 0.985 144 L HN 0.390 nan 8.230 nan 0.000 0.456 145 K N -1.293 119.043 120.400 -0.107 0.000 2.556 145 K HA 0.125 4.397 4.320 -0.081 0.000 0.274 145 K C 0.273 176.791 176.600 -0.137 0.000 0.966 145 K CA -0.516 55.745 56.287 -0.044 0.000 0.865 145 K CB 2.371 34.927 32.500 0.093 0.000 1.444 145 K HN -0.244 nan 8.250 nan 0.000 0.433 146 E N 0.146 120.325 120.200 -0.035 0.000 2.085 146 E HA -0.088 4.214 4.350 -0.081 0.000 0.194 146 E C -0.572 176.055 176.600 0.046 0.000 0.994 146 E CA 1.220 57.607 56.400 -0.020 0.000 0.801 146 E CB 0.294 30.009 29.700 0.026 0.000 0.743 146 E HN 0.474 nan 8.360 nan 0.000 0.453 147 T N 1.298 115.979 114.554 0.212 0.000 3.509 147 T HA 0.157 4.459 4.350 -0.081 0.000 0.330 147 T C -0.908 174.133 174.700 0.568 0.000 0.851 147 T CA -0.777 61.652 62.100 0.549 0.000 1.057 147 T CB 0.095 69.144 68.868 0.303 0.000 1.023 147 T HN 0.217 nan 8.240 nan 0.000 0.470 151 Q N 1.018 120.993 119.800 0.292 0.000 2.337 151 Q HA 0.529 4.821 4.340 -0.081 0.000 0.270 151 Q C -2.491 173.585 176.000 0.126 0.000 1.043 151 Q CA -1.569 54.325 55.803 0.153 0.000 0.794 151 Q CB 3.054 31.911 28.738 0.199 0.000 1.281 151 Q HN 0.436 nan 8.270 nan 0.000 0.446 152 P HA -0.004 nan 4.420 nan 0.000 0.272 152 P C 0.066 177.426 177.300 0.100 0.000 1.230 152 P CA -0.121 63.033 63.100 0.091 0.000 0.788 152 P CB 1.064 32.815 31.700 0.085 0.000 0.949 153 S N -0.123 115.618 115.700 0.068 0.000 2.470 153 S HA 0.140 4.561 4.470 -0.081 0.000 0.222 153 S C 0.696 175.317 174.600 0.035 0.000 1.024 153 S CA 0.170 58.399 58.200 0.049 0.000 0.931 153 S CB -0.091 63.127 63.200 0.031 0.000 0.791 153 S HN 0.305 nan 8.310 nan 0.000 0.513 154 V N 0.977 120.900 119.914 0.015 0.000 3.102 154 V HA 0.548 4.619 4.120 -0.081 0.000 0.312 154 V C -0.865 175.189 176.094 -0.067 0.000 1.135 154 V CA -1.381 60.854 62.300 -0.109 0.000 1.022 154 V CB 2.008 33.660 31.823 -0.286 0.000 1.056 154 V HN 0.514 nan 8.190 nan 0.000 0.436 155 L N 3.786 124.884 121.223 -0.209 0.000 2.559 155 L HA 0.185 4.476 4.340 -0.081 0.000 0.282 155 L C 0.096 176.772 176.870 -0.323 0.000 1.232 155 L CA 1.025 55.550 54.840 -0.526 0.000 0.885 155 L CB 0.306 42.000 42.059 -0.607 0.000 1.131 155 L HN 0.640 nan 8.230 nan 0.000 0.498 156 Q N 3.657 123.262 119.800 -0.324 0.000 2.248 156 Q HA 0.649 4.941 4.340 -0.081 0.000 0.263 156 Q C -1.139 174.766 176.000 -0.159 0.000 1.007 156 Q CA -0.585 55.118 55.803 -0.167 0.000 0.877 156 Q CB 2.322 31.000 28.738 -0.100 0.000 1.315 156 Q HN 0.567 nan 8.270 nan 0.000 0.454 157 V N 0.484 120.345 119.914 -0.088 0.000 3.012 157 V HA 0.749 4.820 4.120 -0.081 0.000 0.307 157 V C -1.683 174.401 176.094 -0.017 0.000 1.166 157 V CA -0.628 61.631 62.300 -0.069 0.000 0.974 157 V CB 2.420 34.194 31.823 -0.080 0.000 1.040 157 V HN 0.516 nan 8.190 nan 0.000 0.428 158 V N 5.729 125.645 119.914 0.002 0.000 2.891 158 V HA 0.623 4.694 4.120 -0.081 0.000 0.304 158 V C -1.363 174.758 176.094 0.046 0.000 1.171 158 V CA -0.705 61.622 62.300 0.046 0.000 0.943 158 V CB 2.706 34.573 31.823 0.073 0.000 1.037 158 V HN 0.988 nan 8.190 nan 0.000 0.427 159 N N 6.135 124.879 118.700 0.074 0.000 2.426 159 N HA 0.678 5.369 4.740 -0.081 0.000 0.275 159 N C -1.086 174.462 175.510 0.064 0.000 1.019 159 N CA -0.159 52.922 53.050 0.052 0.000 0.941 159 N CB 1.865 40.395 38.487 0.072 0.000 1.123 159 N HN 0.561 nan 8.380 nan 0.000 0.486 160 L N 2.630 123.846 121.223 -0.011 0.000 2.370 160 L HA 0.580 4.871 4.340 -0.081 0.000 0.266 160 L C -2.388 174.423 176.870 -0.098 0.000 1.002 160 L CA -2.031 52.726 54.840 -0.138 0.000 0.818 160 L CB 2.849 44.916 42.059 0.013 0.000 1.325 160 L HN 0.234 nan 8.230 nan 0.000 0.418 161 P HA 0.303 nan 4.420 nan 0.000 0.284 161 P C -0.535 176.731 177.300 -0.056 0.000 1.253 161 P CA -0.301 62.728 63.100 -0.119 0.000 0.800 161 P CB 1.054 32.647 31.700 -0.178 0.000 0.961 162 I N 1.921 122.486 120.570 -0.008 0.000 2.634 162 I HA 0.092 4.213 4.170 -0.081 0.000 0.284 162 I C 0.472 176.512 176.117 -0.128 0.000 1.124 162 I CA -0.080 61.171 61.300 -0.081 0.000 1.417 162 I CB 0.611 38.523 38.000 -0.147 0.000 1.396 162 I HN 0.029 nan 8.210 nan 0.000 0.571 163 V N 5.218 125.023 119.914 -0.182 0.000 2.667 163 V HA 0.208 4.280 4.120 -0.081 0.000 0.308 163 V C -0.266 175.706 176.094 -0.204 0.000 1.048 163 V CA -0.940 61.212 62.300 -0.246 0.000 0.928 163 V CB 1.779 33.314 31.823 -0.481 0.000 1.004 163 V HN 0.643 nan 8.190 nan 0.000 0.444 164 E N 3.017 123.116 120.200 -0.168 0.000 2.465 164 E HA 0.050 4.352 4.350 -0.081 0.000 0.260 164 E C 1.138 177.675 176.600 -0.105 0.000 0.980 164 E CA 0.130 56.460 56.400 -0.117 0.000 0.927 164 E CB 0.222 29.871 29.700 -0.086 0.000 0.934 164 E HN 0.395 nan 8.360 nan 0.000 0.459 165 R N 3.915 124.380 120.500 -0.059 0.000 2.119 165 R HA -0.182 4.109 4.340 -0.081 0.000 0.246 165 R C -0.813 175.489 176.300 0.003 0.000 1.146 165 R CA 1.645 57.737 56.100 -0.013 0.000 0.962 165 R CB -1.415 28.895 30.300 0.016 0.000 0.863 165 R HN 0.500 nan 8.270 nan 0.000 0.442 166 P HA -0.063 nan 4.420 nan 0.000 0.217 166 P C 1.586 178.895 177.300 0.015 0.000 1.150 166 P CA 0.944 64.051 63.100 0.012 0.000 0.832 166 P CB -0.053 31.650 31.700 0.005 0.000 0.787 167 V N -0.348 119.550 119.914 -0.027 0.000 2.358 167 V HA -0.256 3.815 4.120 -0.081 0.000 0.246 167 V C 2.644 178.724 176.094 -0.024 0.000 1.047 167 V CA 1.864 64.143 62.300 -0.035 0.000 1.035 167 V CB -1.556 30.201 31.823 -0.110 0.000 0.658 167 V HN 0.176 nan 8.190 nan 0.000 0.452 168 c N -0.044 118.506 118.600 -0.083 0.000 2.413 168 c HA -0.202 4.319 4.570 -0.081 0.000 0.277 168 c C 2.770 177.010 174.090 0.251 0.000 1.228 168 c CA 1.226 57.574 56.329 0.031 0.000 1.731 168 c CB -1.002 41.507 42.510 -0.001 0.000 2.042 168 c HN 0.525 nan 8.230 nan 0.000 0.468 169 K N 0.541 121.047 120.400 0.176 0.000 2.103 169 K HA -0.148 4.123 4.320 -0.081 0.000 0.207 169 K C 1.269 177.958 176.600 0.147 0.000 1.048 169 K CA 1.615 58.002 56.287 0.166 0.000 0.930 169 K CB -0.232 32.333 32.500 0.107 0.000 0.716 169 K HN 0.458 nan 8.250 nan 0.000 0.444 170 D N -0.458 120.020 120.400 0.129 0.000 2.363 170 D HA -0.049 4.542 4.640 -0.081 0.000 0.226 170 D C 1.354 177.744 176.300 0.150 0.000 1.020 170 D CA 0.688 54.758 54.000 0.116 0.000 0.892 170 D CB 0.237 41.092 40.800 0.091 0.000 0.900 170 D HN 0.198 nan 8.370 nan 0.000 0.531 171 S N -1.884 113.947 115.700 0.217 0.000 2.524 171 S HA 0.105 4.527 4.470 -0.081 0.000 0.215 171 S C 0.874 175.607 174.600 0.221 0.000 0.986 171 S CA -0.244 58.109 58.200 0.255 0.000 0.911 171 S CB 0.809 64.267 63.200 0.431 0.000 0.805 171 S HN 0.044 nan 8.310 nan 0.000 0.501 172 T N 0.637 115.309 114.554 0.198 0.000 2.841 172 T HA 0.520 4.822 4.350 -0.081 0.000 0.296 172 T C -0.371 174.378 174.700 0.082 0.000 1.166 172 T CA -0.826 61.363 62.100 0.149 0.000 1.007 172 T CB 1.594 70.576 68.868 0.190 0.000 1.253 172 T HN 0.233 nan 8.240 nan 0.000 0.511 173 R N 1.279 121.800 120.500 0.034 0.000 2.362 173 R HA 0.428 4.720 4.340 -0.081 0.000 0.227 173 R C 0.475 176.745 176.300 -0.050 0.000 0.905 173 R CA -0.113 55.985 56.100 -0.003 0.000 1.067 173 R CB -0.108 30.184 30.300 -0.013 0.000 1.078 173 R HN 0.438 nan 8.270 nan 0.000 0.516 174 I N 2.004 122.522 120.570 -0.086 0.000 2.575 174 I HA 0.053 4.175 4.170 -0.081 0.000 0.285 174 I C 0.698 176.747 176.117 -0.114 0.000 1.085 174 I CA -0.550 60.633 61.300 -0.194 0.000 1.403 174 I CB 0.681 38.398 38.000 -0.471 0.000 1.409 174 I HN 0.049 nan 8.210 nan 0.000 0.557 175 R N 6.362 126.786 120.500 -0.126 0.000 2.343 175 R HA 0.179 4.471 4.340 -0.081 0.000 0.326 175 R C -0.590 175.700 176.300 -0.017 0.000 1.055 175 R CA -0.509 55.554 56.100 -0.061 0.000 0.961 175 R CB 0.158 30.414 30.300 -0.072 0.000 0.978 175 R HN 0.416 nan 8.270 nan 0.000 0.443 176 I N 4.125 124.729 120.570 0.056 0.000 2.575 176 I HA 0.093 4.215 4.170 -0.081 0.000 0.285 176 I C 1.100 177.280 176.117 0.106 0.000 1.085 176 I CA 0.149 61.532 61.300 0.139 0.000 1.403 176 I CB 1.093 39.218 38.000 0.208 0.000 1.409 176 I HN 0.728 nan 8.210 nan 0.000 0.557 177 T N 0.297 114.928 114.554 0.128 0.000 2.910 177 T HA 0.372 4.673 4.350 -0.081 0.000 0.287 177 T C 0.544 175.307 174.700 0.105 0.000 1.050 177 T CA -0.675 61.476 62.100 0.085 0.000 1.011 177 T CB 1.696 70.595 68.868 0.051 0.000 1.195 177 T HN 0.425 nan 8.240 nan 0.000 0.540 178 D N 0.488 120.923 120.400 0.059 0.000 2.350 178 D HA -0.023 4.568 4.640 -0.081 0.000 0.216 178 D C 1.003 177.325 176.300 0.037 0.000 0.968 178 D CA 0.629 54.653 54.000 0.039 0.000 0.894 178 D CB -0.134 40.658 40.800 -0.012 0.000 0.909 178 D HN 0.452 nan 8.370 nan 0.000 0.520 179 N N -0.009 118.733 118.700 0.071 0.000 2.370 179 N HA 0.081 4.772 4.740 -0.081 0.000 0.198 179 N C 0.173 175.825 175.510 0.238 0.000 1.156 179 N CA 0.255 53.370 53.050 0.108 0.000 0.839 179 N CB 0.432 38.947 38.487 0.046 0.000 0.989 179 N HN 0.303 nan 8.380 nan 0.000 0.468 180 M N -0.106 119.660 119.600 0.275 0.000 2.593 180 M HA 0.486 4.918 4.480 -0.081 0.000 0.290 180 M C -1.190 175.313 176.300 0.339 0.000 1.244 180 M CA -1.078 54.386 55.300 0.274 0.000 0.857 180 M CB 2.573 35.354 32.600 0.301 0.000 1.738 180 M HN -0.069 nan 8.290 nan 0.000 0.461 181 F N -0.176 119.834 119.950 0.100 0.000 2.643 181 F HA 0.908 5.386 4.527 -0.081 0.000 0.314 181 F C -0.993 174.659 175.800 -0.247 0.000 1.096 181 F CA -1.370 56.594 58.000 -0.059 0.000 0.953 181 F CB 0.933 39.844 39.000 -0.149 0.000 1.345 181 F HN 0.874 nan 8.300 nan 0.000 0.468 182 c N 1.834 120.292 118.600 -0.236 0.000 2.667 182 c HA 1.034 5.555 4.570 -0.081 0.000 0.323 182 c C -0.555 173.372 174.090 -0.272 0.000 1.214 182 c CA -0.012 55.944 56.329 -0.623 0.000 1.721 182 c CB 0.752 42.474 42.510 -1.314 0.000 2.275 182 c HN 1.625 nan 8.230 nan 0.000 0.491 183 A N 1.457 124.164 122.820 -0.190 0.000 2.547 183 A HA 0.713 4.985 4.320 -0.081 0.000 0.297 183 A C -1.482 176.159 177.584 0.095 0.000 1.056 183 A CA -0.483 51.517 52.037 -0.061 0.000 0.688 183 A CB 0.536 19.490 19.000 -0.076 0.000 1.282 183 A HN 0.915 nan 8.150 nan 0.000 0.400 184 Y N 1.450 121.869 120.300 0.199 0.000 2.357 184 Y HA 0.202 4.703 4.550 -0.082 0.000 0.340 184 Y C 1.708 177.744 175.900 0.227 0.000 1.260 184 Y CA 0.156 58.356 58.100 0.168 0.000 1.425 184 Y CB 0.840 39.358 38.460 0.098 0.000 1.326 184 Y HN 0.660 nan 8.280 nan 0.000 0.580 185 K N 0.929 121.552 120.400 0.372 0.000 2.400 185 K HA 0.007 4.278 4.320 -0.081 0.000 0.194 185 K C -0.095 176.611 176.600 0.177 0.000 1.033 185 K CA 0.123 56.581 56.287 0.283 0.000 1.021 185 K CB -0.018 32.616 32.500 0.223 0.000 0.808 185 K HN 0.627 nan 8.250 nan 0.000 0.505 186 K N 1.728 121.962 120.400 -0.276 0.000 6.677 186 K HA -0.240 4.032 4.320 -0.081 0.000 0.638 186 K C -0.233 176.157 176.600 -0.350 0.000 2.505 186 K CA 0.906 56.872 56.287 -0.535 0.000 1.869 186 K CB 0.131 31.877 32.500 -1.258 0.000 1.896 186 K HN 0.254 nan 8.250 nan 0.000 0.278 187 R N 1.213 121.651 120.500 -0.102 0.000 3.084 187 R HA 0.829 5.121 4.340 -0.081 0.000 0.234 187 R C 0.147 176.592 176.300 0.241 0.000 1.433 187 R CA -0.711 55.464 56.100 0.125 0.000 1.053 187 R CB 1.459 31.796 30.300 0.063 0.000 1.449 187 R HN 0.813 nan 8.270 nan 0.000 0.505 188 G N 0.305 109.218 108.800 0.189 0.000 2.402 188 G HA2 0.236 4.147 3.960 -0.081 0.000 0.666 188 G HA3 0.236 4.147 3.960 -0.081 0.000 0.666 188 G C -1.939 173.048 174.900 0.144 0.000 1.402 188 G CA -0.453 44.747 45.100 0.166 0.000 0.920 188 G HN 0.653 nan 8.290 nan 0.000 0.651 189 D N -0.865 119.600 120.400 0.109 0.000 2.755 189 D HA 0.727 5.318 4.640 -0.081 0.000 0.277 189 D C 0.295 176.644 176.300 0.083 0.000 1.261 189 D CA 0.683 54.743 54.000 0.100 0.000 0.759 189 D CB 1.302 42.139 40.800 0.062 0.000 1.279 189 D HN 1.330 nan 8.370 nan 0.000 0.420 190 A N 0.026 122.897 122.820 0.086 0.000 2.272 190 A HA 0.719 4.990 4.320 -0.081 0.000 0.275 190 A C 0.070 177.667 177.584 0.022 0.000 1.096 190 A CA -0.091 51.983 52.037 0.061 0.000 0.822 190 A CB 0.637 19.677 19.000 0.066 0.000 1.088 190 A HN 0.681 nan 8.150 nan 0.000 0.495 191 c N -1.178 117.428 118.600 0.010 0.000 3.316 191 c HA 0.510 5.032 4.570 -0.081 0.000 0.360 191 c C -0.497 173.586 174.090 -0.010 0.000 1.560 191 c CA -0.570 55.749 56.329 -0.016 0.000 1.229 191 c CB 1.004 43.478 42.510 -0.059 0.000 1.823 191 c HN 0.953 nan 8.230 nan 0.000 0.440 192 E N 0.160 120.336 120.200 -0.040 0.000 2.608 192 E HA 0.295 4.596 4.350 -0.081 0.000 0.259 192 E C 1.067 177.661 176.600 -0.010 0.000 0.951 192 E CA 1.870 58.256 56.400 -0.023 0.000 0.945 192 E CB 0.326 29.985 29.700 -0.068 0.000 0.916 192 E HN 1.393 nan 8.360 nan 0.000 0.477 193 G N 4.601 113.429 108.800 0.047 0.000 2.241 193 G HA2 -0.264 3.648 3.960 -0.081 0.000 0.244 193 G HA3 -0.264 3.648 3.960 -0.081 0.000 0.244 193 G C 0.723 175.695 174.900 0.120 0.000 0.998 193 G CA 0.352 45.502 45.100 0.083 0.000 0.621 193 G HN 0.564 nan 8.290 nan 0.000 0.519 194 D N 0.774 121.231 120.400 0.096 0.000 2.333 194 D HA 0.188 4.779 4.640 -0.081 0.000 0.208 194 D C 1.481 177.852 176.300 0.118 0.000 0.984 194 D CA 0.742 54.804 54.000 0.103 0.000 0.873 194 D CB 0.081 40.925 40.800 0.072 0.000 0.935 194 D HN 0.345 nan 8.370 nan 0.000 0.521 195 S N -0.717 115.059 115.700 0.126 0.000 2.571 195 S HA 0.187 4.609 4.470 -0.081 0.000 0.298 195 S C 1.536 176.192 174.600 0.093 0.000 1.280 195 S CA 1.133 59.424 58.200 0.151 0.000 1.052 195 S CB 0.533 63.892 63.200 0.266 0.000 0.799 195 S HN 0.513 nan 8.310 nan 0.000 0.501 196 G N 2.264 111.111 108.800 0.078 0.000 2.205 196 G HA2 -0.217 3.695 3.960 -0.081 0.000 0.261 196 G HA3 -0.217 3.695 3.960 -0.081 0.000 0.261 196 G C 0.487 175.465 174.900 0.130 0.000 0.980 196 G CA 0.312 45.447 45.100 0.059 0.000 0.632 196 G HN 1.157 nan 8.290 nan 0.000 0.533 197 G N 0.385 109.277 108.800 0.153 0.000 2.621 197 G HA2 0.610 4.521 3.960 -0.081 0.000 0.271 197 G HA3 0.610 4.521 3.960 -0.081 0.000 0.271 197 G C -2.265 172.765 174.900 0.217 0.000 1.236 197 G CA -0.311 44.894 45.100 0.175 0.000 0.958 197 G HN 0.342 nan 8.290 nan 0.000 0.512 198 P HA 0.353 nan 4.420 nan 0.000 0.293 198 P C -1.458 176.008 177.300 0.277 0.000 1.291 198 P CA -0.636 62.610 63.100 0.243 0.000 0.867 198 P CB 1.593 33.417 31.700 0.208 0.000 1.074 199 F N 4.312 124.341 119.950 0.133 0.000 2.402 199 F HA 0.473 4.952 4.527 -0.080 0.000 0.355 199 F C -0.704 175.149 175.800 0.088 0.000 1.123 199 F CA -0.690 57.347 58.000 0.062 0.000 1.021 199 F CB 0.860 39.786 39.000 -0.123 0.000 1.160 199 F HN 0.194 nan 8.300 nan 0.000 0.451 200 V N 4.148 123.919 119.914 -0.238 0.000 3.046 200 V HA 0.737 4.809 4.120 -0.081 0.000 0.316 200 V C -0.796 175.262 176.094 -0.060 0.000 1.104 200 V CA -1.024 61.265 62.300 -0.019 0.000 1.006 200 V CB 2.157 34.050 31.823 0.116 0.000 1.058 200 V HN 0.851 nan 8.190 nan 0.000 0.440 201 M N 1.934 121.603 119.600 0.115 0.000 2.501 201 M HA 0.541 4.972 4.480 -0.081 0.000 0.293 201 M C -0.995 175.242 176.300 -0.104 0.000 1.192 201 M CA -0.542 54.768 55.300 0.017 0.000 0.886 201 M CB 2.786 35.383 32.600 -0.005 0.000 1.710 201 M HN 0.801 nan 8.290 nan 0.000 0.457 202 K N 1.142 121.249 120.400 -0.488 0.000 2.263 202 K HA 0.417 4.688 4.320 -0.081 0.000 0.272 202 K C 0.102 176.473 176.600 -0.382 0.000 1.033 202 K CA -0.175 55.619 56.287 -0.822 0.000 0.884 202 K CB 1.639 33.230 32.500 -1.515 0.000 1.107 202 K HN 0.740 nan 8.250 nan 0.000 0.460 203 S N 3.593 119.184 115.700 -0.182 0.000 2.110 203 S HA -0.162 4.260 4.470 -0.081 0.000 0.152 203 S C 0.869 175.379 174.600 -0.150 0.000 1.404 203 S CA 1.219 59.356 58.200 -0.106 0.000 2.390 203 S CB -0.381 62.843 63.200 0.039 0.000 0.276 203 S HN 1.045 nan 8.310 nan 0.000 0.349 204 N N 0.650 119.342 118.700 -0.013 0.000 2.178 204 N HA -0.403 4.288 4.740 -0.081 0.000 0.229 204 N C 0.117 175.621 175.510 -0.011 0.000 1.390 204 N CA 1.426 54.480 53.050 0.006 0.000 0.820 204 N CB -1.406 37.109 38.487 0.046 0.000 1.303 204 N HN 0.672 nan 8.380 nan 0.000 0.628 205 N N -1.455 117.214 118.700 -0.053 0.000 2.909 205 N HA -0.156 4.536 4.740 -0.081 0.000 0.242 205 N C -0.823 174.609 175.510 -0.130 0.000 0.975 205 N CA 1.397 54.385 53.050 -0.103 0.000 0.921 205 N CB -0.652 37.802 38.487 -0.056 0.000 1.112 205 N HN 0.543 nan 8.380 nan 0.000 0.581 206 R N -0.796 119.648 120.500 -0.094 0.000 2.500 206 R HA 0.364 4.656 4.340 -0.081 0.000 0.277 206 R C -0.495 175.640 176.300 -0.275 0.000 1.026 206 R CA -0.434 55.575 56.100 -0.150 0.000 1.058 206 R CB 0.568 30.726 30.300 -0.237 0.000 1.078 206 R HN 0.101 nan 8.270 nan 0.000 0.509 207 W N 1.736 122.884 121.300 -0.252 0.000 2.316 207 W HA 0.258 4.873 4.660 -0.074 0.000 0.311 207 W C -0.488 175.689 176.519 -0.569 0.000 1.217 207 W CA 0.052 57.225 57.345 -0.286 0.000 1.199 207 W CB 0.506 29.798 29.460 -0.281 0.000 1.202 207 W HN 0.400 nan 8.180 nan 0.000 0.528 208 Y N 1.307 121.582 120.300 -0.042 0.000 2.393 208 Y HA 0.222 4.724 4.550 -0.080 0.000 0.341 208 Y C 0.187 176.050 175.900 -0.062 0.000 0.988 208 Y CA -1.302 56.751 58.100 -0.079 0.000 1.078 208 Y CB 1.818 40.244 38.460 -0.057 0.000 1.203 208 Y HN 0.299 nan 8.280 nan 0.000 0.453 209 Q N 3.541 123.382 119.800 0.069 0.000 2.361 209 Q HA 0.193 4.484 4.340 -0.081 0.000 0.250 209 Q C 0.092 176.214 176.000 0.203 0.000 1.023 209 Q CA -0.395 55.465 55.803 0.094 0.000 0.915 209 Q CB 0.599 29.360 28.738 0.038 0.000 1.238 209 Q HN 0.762 nan 8.270 nan 0.000 0.451 210 M N 1.829 121.589 119.600 0.267 0.000 2.394 210 M HA 0.244 4.676 4.480 -0.081 0.000 0.266 210 M C 0.824 177.329 176.300 0.343 0.000 1.098 210 M CA 0.629 56.074 55.300 0.242 0.000 1.149 210 M CB -0.267 32.423 32.600 0.150 0.000 1.369 210 M HN 0.548 nan 8.290 nan 0.000 0.450 211 G N 0.246 109.331 108.800 0.475 0.000 2.642 211 G HA2 0.728 4.640 3.960 -0.081 0.000 0.293 211 G HA3 0.728 4.640 3.960 -0.081 0.000 0.293 211 G C -1.369 173.727 174.900 0.328 0.000 1.341 211 G CA -0.610 44.712 45.100 0.369 0.000 0.916 211 G HN 0.137 nan 8.290 nan 0.000 0.474 212 I N 0.581 121.310 120.570 0.265 0.000 2.433 212 I HA 0.250 4.371 4.170 -0.081 0.000 0.292 212 I C 0.020 176.289 176.117 0.254 0.000 1.001 212 I CA -1.089 60.366 61.300 0.258 0.000 1.119 212 I CB 2.359 40.473 38.000 0.190 0.000 1.289 212 I HN 0.102 nan 8.210 nan 0.000 0.438 213 V N 5.170 125.236 119.914 0.253 0.000 2.452 213 V HA -0.052 4.020 4.120 -0.081 0.000 0.286 213 V C 0.905 177.021 176.094 0.036 0.000 0.995 213 V CA 0.744 63.062 62.300 0.031 0.000 1.116 213 V CB 0.514 32.393 31.823 0.093 0.000 0.954 213 V HN 0.978 nan 8.190 nan 0.000 0.473 214 S N 5.427 121.063 115.700 -0.106 0.000 2.877 214 S HA 0.312 4.733 4.470 -0.081 0.000 0.230 214 S C 0.065 174.779 174.600 0.191 0.000 0.999 214 S CA -0.046 58.250 58.200 0.160 0.000 0.866 214 S CB 0.499 63.801 63.200 0.169 0.000 0.819 214 S HN 0.868 nan 8.310 nan 0.000 0.607 215 W N -0.156 121.084 121.300 -0.101 0.000 3.074 215 W HA 0.644 5.256 4.660 -0.081 0.000 0.332 215 W C -0.724 175.787 176.519 -0.014 0.000 1.253 215 W CA -0.709 56.575 57.345 -0.101 0.000 1.180 215 W CB 0.462 29.831 29.460 -0.150 0.000 1.445 215 W HN 0.517 nan 8.180 nan 0.000 0.573 216 G N 0.768 109.762 108.800 0.323 0.000 2.596 216 G HA2 0.409 4.320 3.960 -0.081 0.000 0.296 216 G HA3 0.409 4.320 3.960 -0.081 0.000 0.296 216 G C -1.722 173.319 174.900 0.235 0.000 1.513 216 G CA -0.885 44.353 45.100 0.230 0.000 0.851 216 G HN 0.507 nan 8.290 nan 0.000 0.548 220 c N 0.987 119.596 118.600 0.016 0.000 3.114 220 c HA 0.790 5.312 4.570 -0.081 0.000 0.215 220 c C 0.193 174.288 174.090 0.009 0.000 1.759 220 c CA -0.683 55.651 56.329 0.008 0.000 1.455 220 c CB -1.661 40.844 42.510 -0.008 0.000 2.528 220 c HN 0.551 nan 8.230 nan 0.000 0.511 221 R N 0.190 120.675 120.500 -0.025 0.000 2.858 221 R HA 0.160 4.451 4.340 -0.081 0.000 0.252 221 R C -2.123 174.133 176.300 -0.072 0.000 1.063 221 R CA -0.567 55.514 56.100 -0.031 0.000 0.955 221 R CB 1.096 31.385 30.300 -0.018 0.000 1.259 221 R HN 0.257 nan 8.270 nan 0.000 0.477 222 D N 0.369 120.741 120.400 -0.047 0.000 2.425 222 D HA 0.316 4.907 4.640 -0.081 0.000 0.247 222 D C 1.330 177.577 176.300 -0.088 0.000 1.147 222 D CA 1.840 55.806 54.000 -0.057 0.000 0.879 222 D CB 0.665 41.456 40.800 -0.016 0.000 1.179 222 D HN 0.762 nan 8.370 nan 0.000 0.456 223 G N 1.254 109.965 108.800 -0.149 0.000 2.179 223 G HA2 -0.261 3.650 3.960 -0.081 0.000 0.260 223 G HA3 -0.261 3.650 3.960 -0.081 0.000 0.260 223 G C 0.317 175.047 174.900 -0.282 0.000 0.977 223 G CA 0.071 45.088 45.100 -0.138 0.000 0.641 223 G HN 0.394 nan 8.290 nan 0.000 0.533 224 K N -0.576 119.569 120.400 -0.424 0.000 2.238 224 K HA 0.789 5.060 4.320 -0.081 0.000 0.239 224 K C -0.674 175.436 176.600 -0.816 0.000 0.987 224 K CA -0.592 55.475 56.287 -0.368 0.000 0.857 224 K CB 1.517 33.959 32.500 -0.097 0.000 1.154 224 K HN 0.206 nan 8.250 nan 0.000 0.439 225 Y N -1.609 118.724 120.300 0.054 0.000 2.634 225 Y HA 0.485 4.987 4.550 -0.081 0.000 0.340 225 Y C 0.708 176.509 175.900 -0.164 0.000 1.058 225 Y CA -1.127 56.919 58.100 -0.089 0.000 1.081 225 Y CB 1.705 40.017 38.460 -0.247 0.000 1.295 225 Y HN 0.665 nan 8.280 nan 0.000 0.487 226 G N 0.499 109.251 108.800 -0.081 0.000 2.367 226 G HA2 0.540 4.452 3.960 -0.081 0.000 0.314 226 G HA3 0.540 4.452 3.960 -0.081 0.000 0.314 226 G C -1.678 172.769 174.900 -0.756 0.000 1.130 226 G CA -0.274 44.650 45.100 -0.294 0.000 0.864 226 G HN 0.279 nan 8.290 nan 0.000 0.486 227 F N 0.481 119.872 119.950 -0.932 0.000 2.443 227 F HA 0.565 5.044 4.527 -0.081 0.000 0.335 227 F C -0.421 174.706 175.800 -1.122 0.000 1.104 227 F CA -0.451 56.913 58.000 -1.060 0.000 1.013 227 F CB 1.960 39.863 39.000 -1.828 0.000 1.136 227 F HN 0.315 nan 8.300 nan 0.000 0.470 228 Y N -0.070 119.812 120.300 -0.697 0.000 2.499 228 Y HA 0.413 4.914 4.550 -0.082 0.000 0.347 228 Y C 0.180 175.798 175.900 -0.470 0.000 0.987 228 Y CA -1.381 56.308 58.100 -0.685 0.000 1.044 228 Y CB 1.696 39.377 38.460 -1.299 0.000 1.245 228 Y HN 0.422 nan 8.280 nan 0.000 0.461 229 T N 2.423 116.958 114.554 -0.032 0.000 2.916 229 T HA -0.040 4.262 4.350 -0.081 0.000 0.303 229 T C -0.167 174.641 174.700 0.181 0.000 1.025 229 T CA -0.074 62.087 62.100 0.101 0.000 1.142 229 T CB -0.075 68.880 68.868 0.146 0.000 0.947 229 T HN 0.476 nan 8.240 nan 0.000 0.544 230 H N 4.246 123.439 119.070 0.205 0.000 3.118 230 H HA 0.182 4.690 4.556 -0.080 0.000 0.266 230 H C 1.054 176.535 175.328 0.255 0.000 1.465 230 H CA -0.460 55.788 56.048 0.334 0.000 1.460 230 H CB -0.139 29.793 29.762 0.284 0.000 1.661 230 H HN 0.398 nan 8.280 nan 0.000 0.516 231 V N 5.533 125.672 119.914 0.374 0.000 2.282 231 V HA -0.312 3.760 4.120 -0.081 0.000 0.249 231 V C 2.224 178.528 176.094 0.350 0.000 1.057 231 V CA 2.004 64.499 62.300 0.325 0.000 1.032 231 V CB -0.886 31.102 31.823 0.276 0.000 0.645 231 V HN 0.585 nan 8.190 nan 0.000 0.447 232 F N 1.465 121.615 119.950 0.334 0.000 2.126 232 F HA -0.191 4.287 4.527 -0.081 0.000 0.299 232 F C 2.573 178.508 175.800 0.225 0.000 1.096 232 F CA 1.693 59.853 58.000 0.267 0.000 1.255 232 F CB -0.343 38.797 39.000 0.234 0.000 0.997 232 F HN 0.003 nan 8.300 nan 0.000 0.479 233 R N 0.186 120.725 120.500 0.065 0.000 2.241 233 R HA -0.079 4.213 4.340 -0.081 0.000 0.224 233 R C 1.627 177.846 176.300 -0.134 0.000 1.101 233 R CA 1.128 57.108 56.100 -0.200 0.000 0.995 233 R CB -0.572 29.598 30.300 -0.218 0.000 0.870 233 R HN 0.394 nan 8.270 nan 0.000 0.463 234 L N -0.370 120.848 121.223 -0.008 0.000 2.766 234 L HA 0.157 4.448 4.340 -0.081 0.000 0.242 234 L C 2.043 178.990 176.870 0.128 0.000 1.136 234 L CA -0.079 54.826 54.840 0.107 0.000 0.933 234 L CB 0.111 42.289 42.059 0.198 0.000 1.241 234 L HN -0.053 nan 8.230 nan 0.000 0.522 235 K N 0.956 121.326 120.400 -0.051 0.000 2.074 235 K HA -0.209 4.062 4.320 -0.081 0.000 0.209 235 K C 1.901 178.490 176.600 -0.019 0.000 1.048 235 K CA 1.398 57.663 56.287 -0.037 0.000 0.926 235 K CB 0.257 32.686 32.500 -0.119 0.000 0.713 235 K HN 0.121 nan 8.250 nan 0.000 0.444 236 K N -0.233 120.141 120.400 -0.043 0.000 2.097 236 K HA -0.207 4.064 4.320 -0.081 0.000 0.206 236 K C 1.827 178.459 176.600 0.053 0.000 1.049 236 K CA 1.532 57.813 56.287 -0.011 0.000 0.933 236 K CB -0.904 31.585 32.500 -0.018 0.000 0.717 236 K HN 0.449 nan 8.250 nan 0.000 0.442 237 W N 2.332 123.606 121.300 -0.043 0.000 2.388 237 W HA -0.042 4.569 4.660 -0.082 0.000 0.294 237 W C 1.759 178.226 176.519 -0.085 0.000 1.212 237 W CA 0.960 58.273 57.345 -0.052 0.000 1.271 237 W CB -0.202 29.248 29.460 -0.018 0.000 1.126 237 W HN -0.072 nan 8.180 nan 0.000 0.535 238 I N 0.830 121.345 120.570 -0.092 0.000 2.099 238 I HA -0.416 3.705 4.170 -0.081 0.000 0.239 238 I C 2.622 178.448 176.117 -0.485 0.000 1.066 238 I CA 2.063 63.131 61.300 -0.388 0.000 1.324 238 I CB -0.958 36.980 38.000 -0.103 0.000 1.037 238 I HN 0.060 nan 8.210 nan 0.000 0.401 239 Q N 0.555 120.183 119.800 -0.286 0.000 2.077 239 Q HA -0.312 3.979 4.340 -0.081 0.000 0.206 239 Q C 2.230 178.039 176.000 -0.319 0.000 0.989 239 Q CA 2.218 57.864 55.803 -0.261 0.000 0.853 239 Q CB -0.188 28.461 28.738 -0.148 0.000 0.907 239 Q HN 0.314 nan 8.270 nan 0.000 0.418 240 K N -0.042 120.173 120.400 -0.308 0.000 2.044 240 K HA -0.204 4.067 4.320 -0.081 0.000 0.210 240 K C 2.006 178.340 176.600 -0.444 0.000 1.049 240 K CA 1.654 57.751 56.287 -0.318 0.000 0.927 240 K CB -0.379 31.974 32.500 -0.245 0.000 0.713 240 K HN 0.220 nan 8.250 nan 0.000 0.443 241 V N 0.384 119.921 119.914 -0.627 0.000 2.358 241 V HA -0.159 3.912 4.120 -0.081 0.000 0.246 241 V C 1.951 177.717 176.094 -0.547 0.000 1.047 241 V CA 1.670 63.608 62.300 -0.603 0.000 1.035 241 V CB -0.257 31.038 31.823 -0.879 0.000 0.658 241 V HN 0.386 nan 8.190 nan 0.000 0.452 242 I N 1.876 122.004 120.570 -0.736 0.000 2.286 242 I HA -0.194 3.927 4.170 -0.081 0.000 0.248 242 I C 2.377 178.306 176.117 -0.313 0.000 1.115 242 I CA 2.146 63.004 61.300 -0.738 0.000 1.392 242 I CB -0.490 36.984 38.000 -0.878 0.000 1.065 242 I HN 0.599 nan 8.210 nan 0.000 0.418 243 D N 0.223 120.441 120.400 -0.303 0.000 2.183 243 D HA -0.282 4.310 4.640 -0.081 0.000 0.203 243 D C 1.982 178.147 176.300 -0.225 0.000 0.969 243 D CA 0.889 54.765 54.000 -0.206 0.000 0.842 243 D CB -0.682 40.022 40.800 -0.161 0.000 0.957 243 D HN 0.469 nan 8.370 nan 0.000 0.484 244 Q N -0.825 118.745 119.800 -0.384 0.000 2.451 244 Q HA 0.001 4.292 4.340 -0.081 0.000 0.206 244 Q C 0.160 175.802 176.000 -0.596 0.000 0.947 244 Q CA 0.550 56.017 55.803 -0.560 0.000 0.937 244 Q CB -0.027 28.224 28.738 -0.812 0.000 1.025 244 Q HN 0.327 nan 8.270 nan 0.000 0.511 245 F N -1.779 118.156 119.950 -0.025 0.000 2.856 245 F HA 0.472 4.951 4.527 -0.080 0.000 0.338 245 F C 0.994 176.915 175.800 0.202 0.000 1.100 245 F CA 0.112 58.167 58.000 0.092 0.000 1.150 245 F CB 1.586 40.654 39.000 0.115 0.000 1.101 245 F HN 0.180 nan 8.300 nan 0.000 0.548 246 G N 0.290 109.280 108.800 0.318 0.000 1.838 246 G HA2 0.186 4.097 3.960 -0.081 0.000 0.067 246 G HA3 0.186 4.097 3.960 -0.081 0.000 0.067 246 G C -0.167 174.946 174.900 0.356 0.000 1.666 246 G CA 0.146 45.446 45.100 0.333 0.000 1.135 246 G HN 0.355 nan 8.290 nan 0.000 0.333 247 E N 0.000 120.666 120.200 0.776 0.000 2.725 247 E HA 0.000 4.302 4.350 -0.081 0.000 0.291 247 E CA 0.000 56.833 56.400 0.721 0.000 0.976 247 E CB 0.000 29.808 29.700 0.179 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440