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 2gc3_1_B DATA FIRST_RESID 0 DATA SEQUENCE MMYKEPFGVK VDFETGIIEG AKKSVRRLSD MEGYFVDERA WKELVEKEDP DATA SEQUENCE VVYEVYAVEQ EEKEGDLNFA TTVLYPGKVG KEFFFTKGHF HAKLDRAEVY DATA SEQUENCE VALKGKGGML LQTPEGDAKW ISMEPGTVVY VPPYWAHRTV NIGDEPFIFL DATA SEQUENCE AIYPADAGHD YGTIAEKGFS KIVIEENGEV KVVDNPRW 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.014 176.300 -0.477 0.000 1.140 0 M CA 0.000 55.090 55.300 -0.351 0.000 0.988 0 M CB 0.000 32.313 32.600 -0.479 0.000 1.302 1 M N 4.224 123.575 119.600 -0.416 0.000 2.105 1 M HA 0.387 4.859 4.480 -0.012 0.000 0.350 1 M C -1.880 174.185 176.300 -0.392 0.000 1.308 1 M CA 0.144 55.267 55.300 -0.296 0.000 1.108 1 M CB 0.064 32.582 32.600 -0.137 0.000 1.622 1 M HN 0.611 nan 8.290 nan 0.000 0.468 2 Y N 3.585 123.895 120.300 0.017 0.000 2.364 2 Y HA 0.364 4.907 4.550 -0.012 0.000 0.340 2 Y C -0.011 175.906 175.900 0.029 0.000 0.975 2 Y CA -1.003 57.109 58.100 0.020 0.000 1.089 2 Y CB 1.452 39.922 38.460 0.016 0.000 1.192 2 Y HN 0.531 nan 8.280 nan 0.000 0.454 3 K N 1.483 121.997 120.400 0.190 0.000 2.258 3 K HA 0.122 4.435 4.320 -0.012 0.000 0.264 3 K C -0.369 176.317 176.600 0.144 0.000 1.007 3 K CA -0.517 55.856 56.287 0.142 0.000 0.941 3 K CB 0.554 33.130 32.500 0.127 0.000 0.966 3 K HN 0.497 nan 8.250 nan 0.000 0.480 4 E N 2.799 123.086 120.200 0.145 0.000 2.259 4 E HA 0.149 4.492 4.350 -0.012 0.000 0.281 4 E C -2.316 174.387 176.600 0.172 0.000 1.037 4 E CA -1.943 54.541 56.400 0.140 0.000 0.854 4 E CB 0.452 30.231 29.700 0.131 0.000 1.051 4 E HN 0.197 nan 8.360 nan 0.000 0.409 5 P HA 0.179 nan 4.420 nan 0.000 0.269 5 P C -1.080 176.304 177.300 0.139 0.000 1.215 5 P CA 0.093 63.210 63.100 0.027 0.000 0.780 5 P CB 0.216 31.905 31.700 -0.018 0.000 0.898 6 F N -1.583 118.390 119.950 0.038 0.000 2.645 6 F HA 0.808 5.324 4.527 -0.017 0.000 0.310 6 F C -0.425 175.399 175.800 0.040 0.000 1.102 6 F CA -1.109 56.916 58.000 0.042 0.000 0.952 6 F CB 1.187 40.221 39.000 0.057 0.000 1.326 6 F HN 0.392 nan 8.300 nan 0.000 0.456 7 G N 0.578 109.544 108.800 0.277 0.000 2.482 7 G HA2 0.686 4.639 3.960 -0.012 0.000 0.317 7 G HA3 0.686 4.639 3.960 -0.012 0.000 0.317 7 G C -1.688 173.382 174.900 0.283 0.000 1.241 7 G CA -0.916 44.287 45.100 0.172 0.000 0.967 7 G HN 1.433 nan 8.290 nan 0.000 0.482 8 V N -1.139 118.918 119.914 0.237 0.000 2.841 8 V HA 0.664 4.776 4.120 -0.012 0.000 0.310 8 V C -0.579 175.588 176.094 0.121 0.000 1.090 8 V CA -1.637 60.791 62.300 0.214 0.000 0.930 8 V CB 1.787 33.806 31.823 0.327 0.000 1.014 8 V HN 0.681 nan 8.190 nan 0.000 0.425 9 K N 2.569 123.014 120.400 0.075 0.000 2.297 9 K HA 0.655 4.967 4.320 -0.012 0.000 0.286 9 K C -0.816 175.812 176.600 0.047 0.000 1.053 9 K CA -0.339 55.965 56.287 0.029 0.000 0.940 9 K CB 1.646 34.144 32.500 -0.003 0.000 1.019 9 K HN 0.617 nan 8.250 nan 0.000 0.475 10 V N 2.980 122.930 119.914 0.060 0.000 2.384 10 V HA 0.067 4.180 4.120 -0.012 0.000 0.287 10 V C -0.312 175.842 176.094 0.100 0.000 1.020 10 V CA -0.837 61.534 62.300 0.118 0.000 0.850 10 V CB 1.452 33.422 31.823 0.246 0.000 0.987 10 V HN 0.713 nan 8.190 nan 0.000 0.436 11 D N 3.985 124.424 120.400 0.064 0.000 2.352 11 D HA 0.183 4.816 4.640 -0.012 0.000 0.245 11 D C 0.690 177.114 176.300 0.206 0.000 1.224 11 D CA -0.265 53.769 54.000 0.056 0.000 0.879 11 D CB 0.786 41.586 40.800 -0.001 0.000 1.057 11 D HN 0.328 nan 8.370 nan 0.000 0.491 12 F N 1.934 121.864 119.950 -0.033 0.000 2.408 12 F HA -0.073 4.454 4.527 0.001 0.000 0.300 12 F C 2.082 177.867 175.800 -0.024 0.000 1.090 12 F CA 0.610 58.594 58.000 -0.027 0.000 1.427 12 F CB -0.197 38.794 39.000 -0.014 0.000 1.070 12 F HN 0.464 nan 8.300 nan 0.000 0.549 13 E N -0.834 119.463 120.200 0.161 0.000 2.318 13 E HA -0.046 4.297 4.350 -0.012 0.000 0.193 13 E C 2.097 178.730 176.600 0.055 0.000 0.998 13 E CA 1.498 57.952 56.400 0.090 0.000 0.859 13 E CB -0.354 29.385 29.700 0.066 0.000 0.812 13 E HN 0.473 nan 8.360 nan 0.000 0.492 14 T N -4.245 110.331 114.554 0.037 0.000 2.964 14 T HA 0.309 4.652 4.350 -0.012 0.000 0.249 14 T C 1.601 176.280 174.700 -0.035 0.000 1.000 14 T CA 0.742 62.847 62.100 0.008 0.000 0.992 14 T CB 0.681 69.547 68.868 -0.003 0.000 1.087 14 T HN 0.162 nan 8.240 nan 0.000 0.489 15 G N 1.887 110.660 108.800 -0.045 0.000 2.162 15 G HA2 -0.223 3.730 3.960 -0.012 0.000 0.260 15 G HA3 -0.223 3.730 3.960 -0.012 0.000 0.260 15 G C 0.072 174.801 174.900 -0.285 0.000 0.976 15 G CA 0.234 45.277 45.100 -0.094 0.000 0.655 15 G HN 0.701 nan 8.290 nan 0.000 0.533 16 I N 1.199 121.531 120.570 -0.396 0.000 2.533 16 I HA 0.269 4.432 4.170 -0.012 0.000 0.284 16 I C 0.806 176.629 176.117 -0.490 0.000 1.109 16 I CA 0.024 60.832 61.300 -0.820 0.000 1.412 16 I CB 0.663 38.384 38.000 -0.464 0.000 1.396 16 I HN 0.018 nan 8.210 nan 0.000 0.543 17 I N 6.797 127.045 120.570 -0.538 0.000 2.328 17 I HA 0.203 4.366 4.170 -0.012 0.000 0.287 17 I C 0.323 176.406 176.117 -0.057 0.000 1.012 17 I CA -0.529 60.702 61.300 -0.114 0.000 1.195 17 I CB 0.771 38.817 38.000 0.077 0.000 1.350 17 I HN 0.553 nan 8.210 nan 0.000 0.464 18 E N 4.716 124.900 120.200 -0.026 0.000 2.366 18 E HA 0.210 4.553 4.350 -0.012 0.000 0.266 18 E C 0.973 177.587 176.600 0.024 0.000 1.015 18 E CA 0.677 57.081 56.400 0.006 0.000 0.906 18 E CB 0.779 30.479 29.700 0.000 0.000 0.979 18 E HN 0.966 nan 8.360 nan 0.000 0.443 19 G N 2.357 111.175 108.800 0.031 0.000 2.194 19 G HA2 -0.288 3.665 3.960 -0.012 0.000 0.236 19 G HA3 -0.288 3.665 3.960 -0.012 0.000 0.236 19 G C 0.389 175.292 174.900 0.004 0.000 0.987 19 G CA -0.028 45.074 45.100 0.002 0.000 0.635 19 G HN 0.770 nan 8.290 nan 0.000 0.520 20 A N 0.090 122.945 122.820 0.059 0.000 2.313 20 A HA 0.628 4.941 4.320 -0.012 0.000 0.261 20 A C 0.721 178.335 177.584 0.050 0.000 1.090 20 A CA 0.540 52.611 52.037 0.056 0.000 0.807 20 A CB 0.359 19.442 19.000 0.139 0.000 1.055 20 A HN 0.534 nan 8.150 nan 0.000 0.492 21 K N 1.048 121.454 120.400 0.009 0.000 2.315 21 K HA 0.094 4.407 4.320 -0.012 0.000 0.291 21 K C -0.259 176.317 176.600 -0.041 0.000 1.074 21 K CA 0.018 56.298 56.287 -0.011 0.000 0.936 21 K CB 0.122 32.611 32.500 -0.018 0.000 1.049 21 K HN 0.586 nan 8.250 nan 0.000 0.471 22 K N 2.648 123.001 120.400 -0.078 0.000 2.276 22 K HA 0.130 4.442 4.320 -0.012 0.000 0.285 22 K C -1.034 175.450 176.600 -0.193 0.000 1.062 22 K CA -0.304 55.846 56.287 -0.229 0.000 0.918 22 K CB 0.971 33.324 32.500 -0.246 0.000 1.055 22 K HN 0.424 nan 8.250 nan 0.000 0.477 23 S N 2.419 117.983 115.700 -0.225 0.000 2.472 23 S HA 0.425 4.888 4.470 -0.012 0.000 0.303 23 S C -0.973 173.494 174.600 -0.221 0.000 1.099 23 S CA -0.808 57.285 58.200 -0.178 0.000 1.077 23 S CB 1.761 64.882 63.200 -0.131 0.000 1.031 23 S HN 0.380 nan 8.310 nan 0.000 0.487 24 V N 4.222 124.014 119.914 -0.203 0.000 2.495 24 V HA 0.559 4.672 4.120 -0.012 0.000 0.298 24 V C -0.425 175.500 176.094 -0.282 0.000 1.031 24 V CA -0.832 61.340 62.300 -0.214 0.000 0.871 24 V CB 1.617 33.352 31.823 -0.146 0.000 0.988 24 V HN 0.699 nan 8.190 nan 0.000 0.432 25 R N 4.476 124.722 120.500 -0.424 0.000 2.388 25 R HA 0.550 4.883 4.340 -0.012 0.000 0.314 25 R C -0.424 175.689 176.300 -0.312 0.000 0.959 25 R CA -0.547 55.268 56.100 -0.476 0.000 0.851 25 R CB 1.935 31.666 30.300 -0.948 0.000 1.168 25 R HN 0.668 nan 8.270 nan 0.000 0.472 26 R N 1.335 121.721 120.500 -0.191 0.000 2.549 26 R HA 0.219 4.552 4.340 -0.012 0.000 0.267 26 R C 1.395 177.637 176.300 -0.096 0.000 1.045 26 R CA -0.891 55.125 56.100 -0.140 0.000 1.115 26 R CB 0.830 31.063 30.300 -0.112 0.000 1.121 26 R HN 0.233 nan 8.270 nan 0.000 0.543 27 L N 1.716 122.865 121.223 -0.123 0.000 2.129 27 L HA -0.238 4.094 4.340 -0.012 0.000 0.212 27 L C 2.104 179.074 176.870 0.167 0.000 1.087 27 L CA 2.135 56.944 54.840 -0.053 0.000 0.757 27 L CB -0.541 41.366 42.059 -0.254 0.000 0.896 27 L HN 0.823 nan 8.230 nan 0.000 0.434 28 S N -2.161 113.558 115.700 0.032 0.000 2.447 28 S HA -0.127 4.335 4.470 -0.012 0.000 0.233 28 S C 1.435 176.204 174.600 0.281 0.000 1.006 28 S CA 1.000 59.297 58.200 0.162 0.000 0.957 28 S CB -0.578 62.624 63.200 0.004 0.000 0.773 28 S HN 0.509 nan 8.310 nan 0.000 0.507 29 D N 1.042 121.534 120.400 0.153 0.000 2.349 29 D HA 0.173 4.805 4.640 -0.012 0.000 0.224 29 D C 0.579 176.960 176.300 0.135 0.000 1.029 29 D CA 0.563 54.620 54.000 0.094 0.000 0.879 29 D CB 0.012 40.792 40.800 -0.033 0.000 0.906 29 D HN 0.510 nan 8.370 nan 0.000 0.528 30 M N 0.646 120.419 119.600 0.288 0.000 2.876 30 M HA 0.126 4.599 4.480 -0.012 0.000 0.367 30 M C 0.074 176.563 176.300 0.315 0.000 1.242 30 M CA -0.276 55.193 55.300 0.282 0.000 0.889 30 M CB 1.201 33.958 32.600 0.262 0.000 1.353 30 M HN -0.219 nan 8.290 nan 0.000 0.511 31 E N 0.600 120.869 120.200 0.116 0.000 2.414 31 E HA 0.214 4.557 4.350 -0.012 0.000 0.263 31 E C 1.150 177.614 176.600 -0.227 0.000 1.000 31 E CA 1.159 57.258 56.400 -0.501 0.000 0.914 31 E CB 0.488 30.010 29.700 -0.297 0.000 0.948 31 E HN 0.622 nan 8.360 nan 0.000 0.444 32 G N 3.357 111.914 108.800 -0.404 0.000 2.143 32 G HA2 -0.315 3.638 3.960 -0.012 0.000 0.249 32 G HA3 -0.315 3.638 3.960 -0.012 0.000 0.249 32 G C 0.255 175.016 174.900 -0.231 0.000 0.981 32 G CA 0.535 45.482 45.100 -0.255 0.000 0.665 32 G HN 0.659 nan 8.290 nan 0.000 0.528 33 Y N -1.140 119.102 120.300 -0.096 0.000 2.522 33 Y HA 0.517 5.060 4.550 -0.011 0.000 0.277 33 Y C 1.279 177.151 175.900 -0.046 0.000 1.104 33 Y CA 0.010 58.095 58.100 -0.024 0.000 1.260 33 Y CB 0.410 38.870 38.460 -0.001 0.000 1.151 33 Y HN 0.213 nan 8.280 nan 0.000 0.539 34 F N -1.203 118.884 119.950 0.229 0.000 2.422 34 F HA 0.270 4.790 4.527 -0.013 0.000 0.333 34 F C 1.061 176.955 175.800 0.157 0.000 1.095 34 F CA -0.656 57.491 58.000 0.245 0.000 1.038 34 F CB 1.142 40.264 39.000 0.203 0.000 1.156 34 F HN -0.381 nan 8.300 nan 0.000 0.483 35 V N 0.151 120.275 119.914 0.349 0.000 2.343 35 V HA -0.238 3.874 4.120 -0.012 0.000 0.247 35 V C 0.832 177.043 176.094 0.196 0.000 1.051 35 V CA 1.743 64.176 62.300 0.222 0.000 1.036 35 V CB -0.370 31.569 31.823 0.194 0.000 0.654 35 V HN 0.676 nan 8.190 nan 0.000 0.451 36 D N -0.278 120.261 120.400 0.231 0.000 2.483 36 D HA 0.094 4.727 4.640 -0.012 0.000 0.220 36 D C 1.191 177.622 176.300 0.218 0.000 1.173 36 D CA -0.037 54.072 54.000 0.180 0.000 0.964 36 D CB 1.168 42.053 40.800 0.142 0.000 1.046 36 D HN 0.301 nan 8.370 nan 0.000 0.517 37 E N 2.960 123.271 120.200 0.186 0.000 2.110 37 E HA -0.143 4.200 4.350 -0.012 0.000 0.193 37 E C 1.686 178.449 176.600 0.272 0.000 0.988 37 E CA 1.226 57.753 56.400 0.212 0.000 0.804 37 E CB 0.239 30.010 29.700 0.119 0.000 0.745 37 E HN 0.348 nan 8.360 nan 0.000 0.458 38 R N -0.547 120.061 120.500 0.180 0.000 2.075 38 R HA -0.000 4.332 4.340 -0.012 0.000 0.232 38 R C 2.297 178.674 176.300 0.128 0.000 1.126 38 R CA 1.091 57.276 56.100 0.143 0.000 0.963 38 R CB -0.318 30.036 30.300 0.089 0.000 0.858 38 R HN 0.229 nan 8.270 nan 0.000 0.435 39 A N 0.106 123.000 122.820 0.123 0.000 1.969 39 A HA -0.195 4.118 4.320 -0.012 0.000 0.218 39 A C 1.819 179.452 177.584 0.080 0.000 1.169 39 A CA 1.019 53.102 52.037 0.076 0.000 0.635 39 A CB -0.699 18.337 19.000 0.059 0.000 0.810 39 A HN 0.608 nan 8.150 nan 0.000 0.445 40 W N 0.922 122.209 121.300 -0.022 0.000 2.354 40 W HA -0.192 4.460 4.660 -0.012 0.000 0.315 40 W C 2.064 178.569 176.519 -0.023 0.000 1.206 40 W CA 2.243 59.560 57.345 -0.047 0.000 1.290 40 W CB -0.122 29.358 29.460 0.033 0.000 1.152 40 W HN 0.190 nan 8.180 nan 0.000 0.489 41 K N 0.820 121.307 120.400 0.145 0.000 2.103 41 K HA -0.265 4.047 4.320 -0.012 0.000 0.207 41 K C 2.034 178.517 176.600 -0.195 0.000 1.048 41 K CA 2.230 58.459 56.287 -0.095 0.000 0.930 41 K CB -0.604 32.005 32.500 0.183 0.000 0.716 41 K HN 0.399 nan 8.250 nan 0.000 0.444 42 E N -0.483 119.658 120.200 -0.099 0.000 2.072 42 E HA -0.178 4.165 4.350 -0.012 0.000 0.191 42 E C 1.827 178.336 176.600 -0.152 0.000 0.985 42 E CA 1.100 57.441 56.400 -0.098 0.000 0.801 42 E CB -0.209 29.463 29.700 -0.047 0.000 0.750 42 E HN 0.225 nan 8.360 nan 0.000 0.452 43 L N 0.196 121.305 121.223 -0.191 0.000 2.093 43 L HA -0.082 4.250 4.340 -0.012 0.000 0.208 43 L C 2.202 178.907 176.870 -0.276 0.000 1.085 43 L CA 1.131 55.853 54.840 -0.197 0.000 0.755 43 L CB -0.304 41.656 42.059 -0.165 0.000 0.904 43 L HN 0.110 nan 8.230 nan 0.000 0.435 44 V N -0.358 119.278 119.914 -0.464 0.000 2.287 44 V HA -0.312 3.801 4.120 -0.012 0.000 0.248 44 V C 2.466 178.385 176.094 -0.291 0.000 1.053 44 V CA 2.105 64.111 62.300 -0.490 0.000 1.027 44 V CB -0.580 30.726 31.823 -0.862 0.000 0.646 44 V HN 0.488 nan 8.190 nan 0.000 0.447 45 E N -0.348 119.706 120.200 -0.243 0.000 2.072 45 E HA -0.239 4.104 4.350 -0.012 0.000 0.191 45 E C 2.295 178.826 176.600 -0.116 0.000 0.985 45 E CA 1.254 57.564 56.400 -0.150 0.000 0.801 45 E CB -0.110 29.522 29.700 -0.114 0.000 0.750 45 E HN 0.485 nan 8.360 nan 0.000 0.452 46 K N 0.054 120.384 120.400 -0.116 0.000 2.116 46 K HA -0.108 4.205 4.320 -0.012 0.000 0.203 46 K C 1.778 178.328 176.600 -0.083 0.000 1.052 46 K CA 1.181 57.416 56.287 -0.087 0.000 0.952 46 K CB 0.370 32.824 32.500 -0.078 0.000 0.729 46 K HN 0.002 nan 8.250 nan 0.000 0.446 47 E N -0.992 119.147 120.200 -0.102 0.000 2.783 47 E HA -0.080 4.263 4.350 -0.012 0.000 0.205 47 E C -0.931 175.605 176.600 -0.105 0.000 0.955 47 E CA 0.263 56.611 56.400 -0.087 0.000 1.594 47 E CB 0.683 30.344 29.700 -0.066 0.000 1.686 47 E HN 0.108 nan 8.360 nan 0.000 0.902 48 D N 2.182 122.494 120.400 -0.146 0.000 2.803 48 D HA -0.107 4.526 4.640 -0.012 0.000 0.233 48 D C -2.515 173.709 176.300 -0.126 0.000 1.182 48 D CA 0.456 54.354 54.000 -0.169 0.000 0.726 48 D CB -0.094 40.611 40.800 -0.159 0.000 0.987 48 D HN 0.144 nan 8.370 nan 0.000 0.412 49 P HA 0.113 nan 4.420 nan 0.000 0.274 49 P C -0.022 177.217 177.300 -0.101 0.000 1.246 49 P CA -0.621 62.443 63.100 -0.059 0.000 0.795 49 P CB 0.697 32.441 31.700 0.073 0.000 1.006 50 V N 2.308 122.151 119.914 -0.118 0.000 2.479 50 V HA -0.048 4.064 4.120 -0.012 0.000 0.281 50 V C 1.850 177.950 176.094 0.010 0.000 1.031 50 V CA 0.303 62.534 62.300 -0.114 0.000 1.038 50 V CB 0.562 32.268 31.823 -0.196 0.000 0.981 50 V HN 0.336 nan 8.190 nan 0.000 0.478 51 V N 5.235 125.133 119.914 -0.028 0.000 2.331 51 V HA 0.053 4.166 4.120 -0.012 0.000 0.242 51 V C 0.378 176.757 176.094 0.475 0.000 1.034 51 V CA 1.262 63.592 62.300 0.050 0.000 1.027 51 V CB -0.541 31.203 31.823 -0.132 0.000 0.667 51 V HN 0.936 nan 8.190 nan 0.000 0.457 52 Y N -1.640 118.778 120.300 0.197 0.000 2.609 52 Y HA 0.808 5.351 4.550 -0.013 0.000 0.336 52 Y C -0.924 175.056 175.900 0.133 0.000 1.129 52 Y CA -1.504 56.716 58.100 0.200 0.000 1.040 52 Y CB 1.313 39.859 38.460 0.143 0.000 1.310 52 Y HN -0.003 nan 8.280 nan 0.000 0.460 53 E N 1.500 121.814 120.200 0.192 0.000 2.248 53 E HA 0.648 4.991 4.350 -0.012 0.000 0.267 53 E C -1.614 174.967 176.600 -0.032 0.000 0.877 53 E CA -1.180 55.214 56.400 -0.010 0.000 0.759 53 E CB 3.082 32.785 29.700 0.005 0.000 1.182 53 E HN 0.532 nan 8.360 nan 0.000 0.418 54 V N 3.156 122.982 119.914 -0.147 0.000 2.513 54 V HA 0.326 4.439 4.120 -0.012 0.000 0.299 54 V C -1.226 174.693 176.094 -0.292 0.000 1.035 54 V CA -0.771 61.481 62.300 -0.080 0.000 0.889 54 V CB 0.861 32.718 31.823 0.057 0.000 0.988 54 V HN 0.611 nan 8.190 nan 0.000 0.440 55 Y N 2.890 123.202 120.300 0.021 0.000 2.478 55 Y HA 0.709 5.254 4.550 -0.007 0.000 0.329 55 Y C 0.456 176.358 175.900 0.004 0.000 0.967 55 Y CA -0.457 57.651 58.100 0.013 0.000 1.255 55 Y CB 1.527 39.998 38.460 0.018 0.000 1.103 55 Y HN 0.699 nan 8.280 nan 0.000 0.497 56 A N 2.753 125.621 122.820 0.080 0.000 2.304 56 A HA 0.783 5.096 4.320 -0.012 0.000 0.323 56 A C -0.998 176.517 177.584 -0.115 0.000 1.195 56 A CA -0.693 51.353 52.037 0.016 0.000 0.826 56 A CB 0.768 19.815 19.000 0.078 0.000 1.184 56 A HN 0.475 nan 8.150 nan 0.000 0.496 57 V N 3.613 123.313 119.914 -0.357 0.000 2.304 57 V HA 0.328 4.441 4.120 -0.012 0.000 0.278 57 V C -0.235 175.654 176.094 -0.342 0.000 1.018 57 V CA -0.267 61.764 62.300 -0.449 0.000 0.814 57 V CB 0.623 31.950 31.823 -0.827 0.000 1.021 57 V HN 0.965 nan 8.190 nan 0.000 0.440 58 E N 3.593 123.709 120.200 -0.140 0.000 2.212 58 E HA 0.546 4.889 4.350 -0.012 0.000 0.268 58 E C -0.897 175.692 176.600 -0.019 0.000 0.902 58 E CA -0.875 55.480 56.400 -0.075 0.000 0.779 58 E CB 2.341 32.039 29.700 -0.002 0.000 1.172 58 E HN 0.506 nan 8.360 nan 0.000 0.409 59 Q N 1.103 120.898 119.800 -0.009 0.000 2.199 59 Q HA 0.281 4.614 4.340 -0.012 0.000 0.205 59 Q C -0.312 175.700 176.000 0.021 0.000 1.001 59 Q CA -0.662 55.155 55.803 0.023 0.000 1.019 59 Q CB 0.503 29.259 28.738 0.030 0.000 1.132 59 Q HN 0.443 nan 8.270 nan 0.000 0.530 60 E N 0.923 121.138 120.200 0.026 0.000 2.404 60 E HA -0.023 4.320 4.350 -0.012 0.000 0.261 60 E C -0.674 175.939 176.600 0.022 0.000 1.074 60 E CA 0.289 56.704 56.400 0.025 0.000 0.917 60 E CB 0.444 30.158 29.700 0.024 0.000 0.965 60 E HN 0.219 nan 8.360 nan 0.000 0.433 61 E N 2.551 122.766 120.200 0.025 0.000 1.774 61 E HA 0.035 4.378 4.350 -0.012 0.000 0.265 61 E C -0.644 175.966 176.600 0.016 0.000 1.207 61 E CA 0.032 56.446 56.400 0.023 0.000 1.054 61 E CB 0.267 29.986 29.700 0.031 0.000 1.074 61 E HN 0.020 nan 8.360 nan 0.000 0.433 62 K N 2.210 122.617 120.400 0.012 0.000 2.324 62 K HA 0.113 4.426 4.320 -0.012 0.000 0.253 62 K C -0.783 175.821 176.600 0.007 0.000 0.932 62 K CA -0.800 55.494 56.287 0.011 0.000 0.799 62 K CB 1.203 33.712 32.500 0.015 0.000 1.154 62 K HN 0.205 nan 8.250 nan 0.000 0.425 63 E N 2.156 122.361 120.200 0.009 0.000 2.558 63 E HA 0.136 4.479 4.350 -0.012 0.000 0.255 63 E C 0.381 176.987 176.600 0.009 0.000 0.968 63 E CA 1.442 57.846 56.400 0.008 0.000 0.939 63 E CB -0.010 29.696 29.700 0.011 0.000 0.921 63 E HN 0.802 nan 8.360 nan 0.000 0.477 64 G N 3.838 112.642 108.800 0.006 0.000 2.217 64 G HA2 -0.248 3.705 3.960 -0.012 0.000 0.246 64 G HA3 -0.248 3.705 3.960 -0.012 0.000 0.246 64 G C 0.198 175.099 174.900 0.002 0.000 0.990 64 G CA 0.222 45.326 45.100 0.007 0.000 0.627 64 G HN 0.686 nan 8.290 nan 0.000 0.522 65 D N 0.020 120.420 120.400 -0.001 0.000 2.388 65 D HA 0.732 5.365 4.640 -0.012 0.000 0.254 65 D C 0.366 176.651 176.300 -0.025 0.000 1.111 65 D CA -0.195 53.802 54.000 -0.005 0.000 0.993 65 D CB 0.939 41.742 40.800 0.004 0.000 1.118 65 D HN 0.254 nan 8.370 nan 0.000 0.502 66 L N 1.935 123.139 121.223 -0.033 0.000 2.431 66 L HA 0.391 4.724 4.340 -0.012 0.000 0.266 66 L C -0.427 176.380 176.870 -0.104 0.000 0.978 66 L CA -1.016 53.782 54.840 -0.071 0.000 0.822 66 L CB 2.049 44.086 42.059 -0.037 0.000 1.310 66 L HN 0.232 nan 8.230 nan 0.000 0.409 67 N N 1.825 120.337 118.700 -0.313 0.000 2.472 67 N HA 0.716 5.449 4.740 -0.012 0.000 0.289 67 N C -1.047 174.204 175.510 -0.431 0.000 1.156 67 N CA -0.266 52.496 53.050 -0.479 0.000 0.940 67 N CB 1.861 39.827 38.487 -0.867 0.000 1.200 67 N HN 0.416 nan 8.380 nan 0.000 0.511 68 F N -1.767 117.998 119.950 -0.308 0.000 2.613 68 F HA 0.918 5.437 4.527 -0.013 0.000 0.310 68 F C -1.195 174.667 175.800 0.103 0.000 1.085 68 F CA -1.279 56.664 58.000 -0.094 0.000 0.945 68 F CB 1.329 40.308 39.000 -0.035 0.000 1.298 68 F HN 0.493 nan 8.300 nan 0.000 0.455 69 A N 1.266 124.289 122.820 0.338 0.000 2.566 69 A HA 0.694 5.006 4.320 -0.012 0.000 0.297 69 A C -0.685 177.031 177.584 0.220 0.000 1.059 69 A CA -0.364 51.822 52.037 0.247 0.000 0.691 69 A CB 1.076 20.254 19.000 0.296 0.000 1.282 69 A HN 1.223 nan 8.150 nan 0.000 0.401 70 T N -0.346 114.312 114.554 0.173 0.000 2.922 70 T HA 0.766 5.109 4.350 -0.012 0.000 0.285 70 T C -0.004 174.657 174.700 -0.066 0.000 1.005 70 T CA -0.370 61.745 62.100 0.026 0.000 1.061 70 T CB 1.365 70.252 68.868 0.032 0.000 1.007 70 T HN 0.656 nan 8.240 nan 0.000 0.502 71 T N 1.392 115.666 114.554 -0.467 0.000 2.886 71 T HA 0.529 4.872 4.350 -0.012 0.000 0.292 71 T C -0.692 173.682 174.700 -0.544 0.000 1.012 71 T CA -0.685 61.108 62.100 -0.511 0.000 0.982 71 T CB 1.568 69.997 68.868 -0.730 0.000 1.018 71 T HN 0.610 nan 8.240 nan 0.000 0.451 72 V N 4.142 123.927 119.914 -0.215 0.000 2.313 72 V HA 0.409 4.522 4.120 -0.012 0.000 0.278 72 V C -0.208 175.753 176.094 -0.222 0.000 1.017 72 V CA -0.733 61.409 62.300 -0.262 0.000 0.823 72 V CB 1.104 32.790 31.823 -0.228 0.000 1.010 72 V HN 0.724 nan 8.190 nan 0.000 0.443 73 L N 5.799 126.962 121.223 -0.100 0.000 2.262 73 L HA 0.523 4.856 4.340 -0.012 0.000 0.288 73 L C -0.661 176.286 176.870 0.128 0.000 1.035 73 L CA -0.529 54.415 54.840 0.172 0.000 0.820 73 L CB 0.870 43.178 42.059 0.416 0.000 1.204 73 L HN 0.546 nan 8.230 nan 0.000 0.424 74 Y N 5.740 126.262 120.300 0.369 0.000 2.397 74 Y HA 0.184 4.726 4.550 -0.012 0.000 0.335 74 Y C -1.688 174.437 175.900 0.374 0.000 1.213 74 Y CA -1.801 56.504 58.100 0.341 0.000 1.391 74 Y CB 0.039 38.689 38.460 0.316 0.000 1.293 74 Y HN 0.454 nan 8.280 nan 0.000 0.557 75 P HA 0.394 nan 4.420 nan 0.000 0.275 75 P C -0.184 177.007 177.300 -0.181 0.000 1.228 75 P CA 0.010 63.194 63.100 0.140 0.000 0.786 75 P CB 1.512 33.282 31.700 0.117 0.000 0.927 76 G N 1.139 109.633 108.800 -0.510 0.000 2.339 76 G HA2 0.350 4.303 3.960 -0.012 0.000 0.302 76 G HA3 0.350 4.303 3.960 -0.012 0.000 0.302 76 G C -2.040 172.245 174.900 -1.024 0.000 1.425 76 G CA -0.786 43.581 45.100 -1.222 0.000 0.899 76 G HN 0.446 nan 8.290 nan 0.000 0.619 77 K N -0.614 119.342 120.400 -0.739 0.000 2.469 77 K HA 0.642 4.955 4.320 -0.012 0.000 0.254 77 K C -1.074 175.451 176.600 -0.124 0.000 0.939 77 K CA -0.902 55.205 56.287 -0.301 0.000 0.812 77 K CB 3.216 35.527 32.500 -0.315 0.000 1.301 77 K HN 0.313 nan 8.250 nan 0.000 0.433 78 V N 3.101 122.986 119.914 -0.048 0.000 2.294 78 V HA 0.374 4.487 4.120 -0.012 0.000 0.272 78 V C 0.839 176.924 176.094 -0.016 0.000 1.027 78 V CA 0.466 62.700 62.300 -0.110 0.000 0.823 78 V CB -0.025 31.511 31.823 -0.479 0.000 1.030 78 V HN 1.123 nan 8.190 nan 0.000 0.457 79 G N 5.799 114.583 108.800 -0.028 0.000 2.543 79 G HA2 -0.303 3.650 3.960 -0.012 0.000 0.286 79 G HA3 -0.303 3.650 3.960 -0.012 0.000 0.286 79 G C 0.799 175.654 174.900 -0.074 0.000 1.153 79 G CA 0.663 45.751 45.100 -0.019 0.000 0.968 79 G HN 0.580 nan 8.290 nan 0.000 0.544 80 K N 1.337 121.698 120.400 -0.066 0.000 2.361 80 K HA 0.200 4.512 4.320 -0.012 0.000 0.194 80 K C 0.966 177.429 176.600 -0.228 0.000 1.032 80 K CA 0.398 56.592 56.287 -0.155 0.000 1.048 80 K CB 0.500 32.940 32.500 -0.099 0.000 0.842 80 K HN 0.527 nan 8.250 nan 0.000 0.526 81 E N 1.208 121.382 120.200 -0.044 0.000 2.180 81 E HA 0.093 4.436 4.350 -0.012 0.000 0.283 81 E C -0.906 175.788 176.600 0.157 0.000 1.061 81 E CA -0.478 55.992 56.400 0.117 0.000 0.861 81 E CB 0.387 30.310 29.700 0.372 0.000 1.056 81 E HN -0.086 nan 8.360 nan 0.000 0.407 82 F N 3.424 123.513 119.950 0.231 0.000 2.553 82 F HA 0.025 4.546 4.527 -0.012 0.000 0.356 82 F C 0.813 176.866 175.800 0.423 0.000 1.142 82 F CA -0.353 57.778 58.000 0.218 0.000 1.322 82 F CB 0.321 39.414 39.000 0.155 0.000 1.126 82 F HN 0.438 nan 8.300 nan 0.000 0.599 83 F N 3.104 123.267 119.950 0.355 0.000 2.602 83 F HA 0.116 4.636 4.527 -0.013 0.000 0.367 83 F C 0.168 176.151 175.800 0.305 0.000 1.126 83 F CA -0.662 57.487 58.000 0.249 0.000 1.321 83 F CB -0.584 38.563 39.000 0.245 0.000 1.094 83 F HN 0.260 nan 8.300 nan 0.000 0.594 84 F N -1.276 118.970 119.950 0.495 0.000 2.685 84 F HA 0.632 5.152 4.527 -0.012 0.000 0.315 84 F C -0.428 175.394 175.800 0.036 0.000 1.126 84 F CA -1.842 56.283 58.000 0.209 0.000 0.950 84 F CB 0.162 39.210 39.000 0.079 0.000 1.360 84 F HN 0.354 nan 8.300 nan 0.000 0.469 85 T N -1.581 113.082 114.554 0.183 0.000 2.868 85 T HA 0.285 4.628 4.350 -0.012 0.000 0.292 85 T C 0.746 175.519 174.700 0.122 0.000 1.028 85 T CA -0.526 61.422 62.100 -0.254 0.000 1.059 85 T CB 1.182 69.817 68.868 -0.388 0.000 0.991 85 T HN 0.785 nan 8.240 nan 0.000 0.531 86 K N 1.400 121.869 120.400 0.114 0.000 2.059 86 K HA 0.077 4.390 4.320 -0.012 0.000 0.212 86 K C 1.246 178.033 176.600 0.311 0.000 1.050 86 K CA 1.326 57.666 56.287 0.089 0.000 0.927 86 K CB -0.951 31.573 32.500 0.039 0.000 0.714 86 K HN 1.139 nan 8.250 nan 0.000 0.447 87 G N 1.686 110.662 108.800 0.293 0.000 2.705 87 G HA2 -0.159 3.794 3.960 -0.012 0.000 0.686 87 G HA3 -0.159 3.794 3.960 -0.012 0.000 0.686 87 G C -0.975 174.057 174.900 0.222 0.000 1.285 87 G CA -0.243 44.951 45.100 0.157 0.000 0.800 87 G HN 0.546 nan 8.290 nan 0.000 0.611 88 H N -0.709 118.246 119.070 -0.192 0.000 3.068 88 H HA 0.612 5.161 4.556 -0.012 0.000 0.342 88 H C -1.219 173.764 175.328 -0.575 0.000 1.284 88 H CA -1.127 54.712 56.048 -0.349 0.000 1.181 88 H CB 0.638 30.065 29.762 -0.559 0.000 1.898 88 H HN 0.480 nan 8.280 nan 0.000 0.540 89 F N 0.743 120.575 119.950 -0.198 0.000 2.375 89 F HA 0.286 4.806 4.527 -0.012 0.000 0.313 89 F C 1.131 176.865 175.800 -0.110 0.000 1.176 89 F CA -0.088 57.796 58.000 -0.194 0.000 1.142 89 F CB 0.652 39.595 39.000 -0.095 0.000 1.275 89 F HN 0.491 nan 8.300 nan 0.000 0.544 90 H N -0.163 119.058 119.070 0.252 0.000 2.525 90 H HA 0.371 4.920 4.556 -0.012 0.000 0.339 90 H C 0.681 176.040 175.328 0.051 0.000 1.109 90 H CA -0.170 55.936 56.048 0.097 0.000 1.352 90 H CB 1.415 31.221 29.762 0.074 0.000 1.461 90 H HN 0.755 nan 8.280 nan 0.000 0.533 91 A N 3.433 126.336 122.820 0.139 0.000 1.883 91 A HA -0.151 4.162 4.320 -0.012 0.000 0.217 91 A C 0.775 178.389 177.584 0.049 0.000 1.186 91 A CA 1.204 53.286 52.037 0.074 0.000 0.624 91 A CB -0.240 18.796 19.000 0.059 0.000 0.822 91 A HN 0.652 nan 8.150 nan 0.000 0.444 92 K N 0.644 121.070 120.400 0.043 0.000 2.250 92 K HA 0.404 4.717 4.320 -0.012 0.000 0.285 92 K C 0.335 176.933 176.600 -0.004 0.000 1.097 92 K CA -0.289 56.003 56.287 0.008 0.000 0.913 92 K CB 0.786 33.282 32.500 -0.006 0.000 1.179 92 K HN 0.340 nan 8.250 nan 0.000 0.462 93 L N 1.916 123.096 121.223 -0.072 0.000 2.079 93 L HA -0.239 4.094 4.340 -0.012 0.000 0.210 93 L C 1.671 178.259 176.870 -0.470 0.000 1.081 93 L CA 1.366 56.096 54.840 -0.182 0.000 0.752 93 L CB -0.215 41.722 42.059 -0.204 0.000 0.896 93 L HN 0.695 nan 8.230 nan 0.000 0.433 94 D N -1.167 118.903 120.400 -0.551 0.000 2.352 94 D HA -0.083 4.550 4.640 -0.012 0.000 0.232 94 D C 0.675 176.893 176.300 -0.137 0.000 1.055 94 D CA 0.010 53.680 54.000 -0.549 0.000 0.891 94 D CB -0.166 40.453 40.800 -0.301 0.000 0.897 94 D HN -0.021 nan 8.370 nan 0.000 0.529 95 R N 0.730 121.211 120.500 -0.032 0.000 2.347 95 R HA 0.618 4.951 4.340 -0.012 0.000 0.304 95 R C 0.183 176.577 176.300 0.157 0.000 1.072 95 R CA -0.221 55.904 56.100 0.041 0.000 0.980 95 R CB 0.815 31.082 30.300 -0.056 0.000 0.986 95 R HN 0.191 nan 8.270 nan 0.000 0.448 96 A N 2.256 125.134 122.820 0.097 0.000 2.246 96 A HA 0.543 4.855 4.320 -0.012 0.000 0.291 96 A C -0.474 177.165 177.584 0.091 0.000 1.103 96 A CA -0.225 51.847 52.037 0.059 0.000 0.844 96 A CB 0.594 19.628 19.000 0.057 0.000 1.136 96 A HN 0.698 nan 8.150 nan 0.000 0.500 97 E N -1.103 119.103 120.200 0.010 0.000 2.390 97 E HA 0.566 4.909 4.350 -0.012 0.000 0.277 97 E C -2.037 174.608 176.600 0.074 0.000 0.939 97 E CA -0.571 55.880 56.400 0.086 0.000 0.769 97 E CB 2.267 32.041 29.700 0.123 0.000 1.251 97 E HN 0.405 nan 8.360 nan 0.000 0.450 98 V N 3.318 123.307 119.914 0.124 0.000 2.487 98 V HA 0.425 4.538 4.120 -0.012 0.000 0.298 98 V C -1.304 174.863 176.094 0.123 0.000 1.028 98 V CA -0.663 61.725 62.300 0.147 0.000 0.860 98 V CB 1.078 32.975 31.823 0.124 0.000 0.991 98 V HN 0.580 nan 8.190 nan 0.000 0.427 99 Y N 2.840 123.125 120.300 -0.025 0.000 2.377 99 Y HA 0.681 5.224 4.550 -0.011 0.000 0.339 99 Y C 0.001 175.877 175.900 -0.040 0.000 1.011 99 Y CA -0.942 57.140 58.100 -0.030 0.000 1.093 99 Y CB 2.256 40.614 38.460 -0.169 0.000 1.201 99 Y HN 0.378 nan 8.280 nan 0.000 0.455 100 V N 3.021 123.001 119.914 0.110 0.000 2.378 100 V HA 0.679 4.792 4.120 -0.012 0.000 0.288 100 V C -0.035 176.060 176.094 0.002 0.000 1.016 100 V CA -1.246 61.067 62.300 0.022 0.000 0.840 100 V CB 1.039 32.835 31.823 -0.045 0.000 0.994 100 V HN 0.896 nan 8.190 nan 0.000 0.431 101 A N 4.827 127.640 122.820 -0.011 0.000 2.409 101 A HA 0.712 5.025 4.320 -0.012 0.000 0.262 101 A C 0.625 178.152 177.584 -0.095 0.000 1.113 101 A CA -0.149 51.873 52.037 -0.026 0.000 0.790 101 A CB 0.423 19.468 19.000 0.074 0.000 1.046 101 A HN 0.914 nan 8.150 nan 0.000 0.496 102 L N 0.886 122.016 121.223 -0.154 0.000 2.547 102 L HA 0.368 4.701 4.340 -0.012 0.000 0.218 102 L C 0.895 177.720 176.870 -0.075 0.000 1.048 102 L CA 0.561 55.261 54.840 -0.232 0.000 0.859 102 L CB 0.156 41.962 42.059 -0.422 0.000 1.128 102 L HN 0.713 nan 8.230 nan 0.000 0.483 103 K N -0.569 119.815 120.400 -0.026 0.000 2.546 103 K HA 0.508 4.821 4.320 -0.012 0.000 0.264 103 K C -0.602 176.102 176.600 0.174 0.000 0.937 103 K CA 0.131 56.455 56.287 0.061 0.000 0.833 103 K CB 2.338 34.864 32.500 0.043 0.000 1.378 103 K HN 0.078 nan 8.250 nan 0.000 0.432 104 G N 2.287 111.201 108.800 0.190 0.000 2.660 104 G HA2 -0.176 3.777 3.960 -0.012 0.000 0.215 104 G HA3 -0.176 3.777 3.960 -0.012 0.000 0.215 104 G C -1.398 173.646 174.900 0.239 0.000 1.345 104 G CA -0.510 44.734 45.100 0.240 0.000 0.877 104 G HN 0.522 nan 8.290 nan 0.000 0.549 105 K N -0.001 120.463 120.400 0.107 0.000 2.471 105 K HA 0.657 4.969 4.320 -0.012 0.000 0.252 105 K C 0.327 176.616 176.600 -0.519 0.000 0.938 105 K CA 0.029 56.247 56.287 -0.115 0.000 0.796 105 K CB 1.431 33.879 32.500 -0.087 0.000 1.161 105 K HN 1.539 nan 8.250 nan 0.000 0.425 106 G N 1.048 109.321 108.800 -0.879 0.000 2.677 106 G HA2 0.736 4.689 3.960 -0.012 0.000 0.283 106 G HA3 0.736 4.689 3.960 -0.012 0.000 0.283 106 G C -0.912 173.526 174.900 -0.770 0.000 1.221 106 G CA -0.224 44.112 45.100 -1.272 0.000 0.851 106 G HN 0.812 nan 8.290 nan 0.000 0.504 107 G N -1.340 107.008 108.800 -0.754 0.000 2.349 107 G HA2 0.570 4.523 3.960 -0.012 0.000 0.294 107 G HA3 0.570 4.523 3.960 -0.012 0.000 0.294 107 G C -1.627 172.794 174.900 -0.799 0.000 1.380 107 G CA -0.192 44.341 45.100 -0.945 0.000 0.811 107 G HN 0.885 nan 8.290 nan 0.000 0.519 108 M N 0.800 119.788 119.600 -1.021 0.000 2.321 108 M HA 0.674 5.147 4.480 -0.012 0.000 0.315 108 M C -1.339 174.680 176.300 -0.468 0.000 1.052 108 M CA -0.849 54.065 55.300 -0.644 0.000 0.936 108 M CB 1.694 33.900 32.600 -0.656 0.000 1.639 108 M HN 0.403 nan 8.290 nan 0.000 0.433 109 L N 5.668 126.749 121.223 -0.238 0.000 2.275 109 L HA 0.520 4.853 4.340 -0.012 0.000 0.288 109 L C -1.273 175.515 176.870 -0.137 0.000 1.046 109 L CA -0.620 54.140 54.840 -0.133 0.000 0.805 109 L CB 1.297 43.153 42.059 -0.339 0.000 1.193 109 L HN 0.658 nan 8.230 nan 0.000 0.426 110 L N 3.659 124.917 121.223 0.058 0.000 2.341 110 L HA 0.642 4.975 4.340 -0.012 0.000 0.267 110 L C -0.498 176.665 176.870 0.489 0.000 1.009 110 L CA -0.282 54.702 54.840 0.240 0.000 0.819 110 L CB 1.960 44.019 42.059 0.000 0.000 1.323 110 L HN 0.513 nan 8.230 nan 0.000 0.425 111 Q N 0.230 120.324 119.800 0.490 0.000 2.320 111 Q HA 0.484 4.817 4.340 -0.012 0.000 0.272 111 Q C -1.088 174.831 176.000 -0.134 0.000 1.023 111 Q CA -0.633 55.250 55.803 0.132 0.000 0.855 111 Q CB 2.107 30.723 28.738 -0.203 0.000 1.367 111 Q HN 0.774 nan 8.270 nan 0.000 0.406 112 T N 0.104 114.405 114.554 -0.421 0.000 2.816 112 T HA 0.392 4.735 4.350 -0.012 0.000 0.282 112 T C -1.920 172.787 174.700 0.013 0.000 0.993 112 T CA -1.363 60.468 62.100 -0.449 0.000 0.994 112 T CB 0.710 69.179 68.868 -0.665 0.000 1.025 112 T HN 0.445 nan 8.240 nan 0.000 0.529 113 P HA -0.039 nan 4.420 nan 0.000 0.220 113 P C 0.787 178.068 177.300 -0.032 0.000 1.144 113 P CA 0.905 63.960 63.100 -0.075 0.000 0.800 113 P CB 0.004 31.575 31.700 -0.214 0.000 0.772 114 E N -1.860 118.309 120.200 -0.052 0.000 2.489 114 E HA 0.228 4.571 4.350 -0.012 0.000 0.193 114 E C 1.485 178.129 176.600 0.073 0.000 1.057 114 E CA 0.630 57.025 56.400 -0.009 0.000 0.866 114 E CB -0.709 28.960 29.700 -0.052 0.000 0.916 114 E HN 0.144 nan 8.360 nan 0.000 0.500 115 G N 1.034 109.869 108.800 0.059 0.000 2.157 115 G HA2 -0.243 3.710 3.960 -0.012 0.000 0.248 115 G HA3 -0.243 3.710 3.960 -0.012 0.000 0.248 115 G C -0.586 174.272 174.900 -0.070 0.000 0.979 115 G CA 0.031 45.154 45.100 0.039 0.000 0.650 115 G HN 0.248 nan 8.290 nan 0.000 0.529 116 D N 1.344 121.705 120.400 -0.066 0.000 2.434 116 D HA 0.494 5.127 4.640 -0.012 0.000 0.252 116 D C 0.701 177.032 176.300 0.053 0.000 1.185 116 D CA 1.154 55.138 54.000 -0.026 0.000 0.886 116 D CB 1.295 42.065 40.800 -0.051 0.000 1.148 116 D HN 0.739 nan 8.370 nan 0.000 0.483 117 A N 2.775 125.654 122.820 0.097 0.000 2.320 117 A HA 0.639 4.952 4.320 -0.012 0.000 0.334 117 A C 0.011 177.728 177.584 0.223 0.000 1.147 117 A CA -0.690 51.446 52.037 0.165 0.000 0.820 117 A CB 1.470 20.491 19.000 0.034 0.000 1.218 117 A HN 0.460 nan 8.150 nan 0.000 0.482 118 K N 0.724 121.253 120.400 0.214 0.000 2.502 118 K HA 0.442 4.755 4.320 -0.012 0.000 0.257 118 K C -1.868 174.800 176.600 0.113 0.000 0.938 118 K CA -0.481 55.869 56.287 0.104 0.000 0.819 118 K CB 1.531 33.992 32.500 -0.064 0.000 1.333 118 K HN 0.828 nan 8.250 nan 0.000 0.434 119 W N 7.213 128.450 121.300 -0.106 0.000 2.600 119 W HA 0.499 5.152 4.660 -0.011 0.000 0.325 119 W C -1.653 174.776 176.519 -0.150 0.000 1.034 119 W CA -0.867 56.396 57.345 -0.137 0.000 1.226 119 W CB 0.959 30.351 29.460 -0.113 0.000 1.379 119 W HN 0.345 nan 8.180 nan 0.000 0.466 120 I N 5.092 125.095 120.570 -0.945 0.000 2.410 120 I HA 0.117 4.280 4.170 -0.012 0.000 0.286 120 I C 0.494 175.908 176.117 -1.172 0.000 1.009 120 I CA -0.615 60.188 61.300 -0.829 0.000 1.111 120 I CB 1.139 38.806 38.000 -0.554 0.000 1.262 120 I HN 0.220 nan 8.210 nan 0.000 0.443 121 S N 7.325 122.541 115.700 -0.805 0.000 2.560 121 S HA 0.397 4.860 4.470 -0.012 0.000 0.284 121 S C 0.087 174.461 174.600 -0.377 0.000 1.327 121 S CA 0.005 57.903 58.200 -0.504 0.000 1.055 121 S CB 0.423 63.522 63.200 -0.169 0.000 0.868 121 S HN 0.471 nan 8.310 nan 0.000 0.506 122 M N 2.761 122.177 119.600 -0.307 0.000 2.263 122 M HA 0.427 4.899 4.480 -0.012 0.000 0.295 122 M C -0.574 175.724 176.300 -0.003 0.000 1.028 122 M CA -0.245 54.983 55.300 -0.118 0.000 0.921 122 M CB 2.179 34.788 32.600 0.016 0.000 1.601 122 M HN 0.584 nan 8.290 nan 0.000 0.440 123 E N 2.457 122.684 120.200 0.045 0.000 2.433 123 E HA 0.557 4.899 4.350 -0.012 0.000 0.273 123 E C -2.614 174.037 176.600 0.085 0.000 0.950 123 E CA -1.981 54.465 56.400 0.077 0.000 0.796 123 E CB 2.265 31.979 29.700 0.023 0.000 1.330 123 E HN 0.256 nan 8.360 nan 0.000 0.455 124 P HA -0.002 nan 4.420 nan 0.000 0.262 124 P C 0.405 177.719 177.300 0.024 0.000 1.182 124 P CA 1.377 64.505 63.100 0.047 0.000 0.761 124 P CB 0.366 32.097 31.700 0.052 0.000 0.795 125 G N 1.687 110.487 108.800 0.001 0.000 2.217 125 G HA2 -0.231 3.722 3.960 -0.012 0.000 0.246 125 G HA3 -0.231 3.722 3.960 -0.012 0.000 0.246 125 G C 0.347 175.242 174.900 -0.008 0.000 0.990 125 G CA 0.071 45.170 45.100 -0.001 0.000 0.627 125 G HN 0.596 nan 8.290 nan 0.000 0.522 126 T N 1.441 115.990 114.554 -0.007 0.000 2.853 126 T HA 0.459 4.801 4.350 -0.012 0.000 0.298 126 T C 0.333 175.019 174.700 -0.023 0.000 0.978 126 T CA 0.220 62.306 62.100 -0.024 0.000 1.152 126 T CB 2.042 70.888 68.868 -0.038 0.000 0.914 126 T HN 0.466 nan 8.240 nan 0.000 0.539 127 V N 4.967 124.866 119.914 -0.025 0.000 2.398 127 V HA 0.386 4.499 4.120 -0.012 0.000 0.286 127 V C 0.032 176.113 176.094 -0.021 0.000 1.026 127 V CA -0.721 61.575 62.300 -0.008 0.000 0.868 127 V CB 1.785 33.609 31.823 0.003 0.000 0.982 127 V HN 0.657 nan 8.190 nan 0.000 0.443 128 V N 5.258 125.165 119.914 -0.012 0.000 2.398 128 V HA 0.337 4.450 4.120 -0.012 0.000 0.286 128 V C -0.731 175.372 176.094 0.015 0.000 1.026 128 V CA -0.776 61.483 62.300 -0.068 0.000 0.868 128 V CB 1.528 33.219 31.823 -0.219 0.000 0.982 128 V HN 0.798 nan 8.190 nan 0.000 0.443 129 Y N 5.052 125.276 120.300 -0.128 0.000 2.425 129 Y HA 0.550 5.093 4.550 -0.013 0.000 0.347 129 Y C -0.173 175.621 175.900 -0.176 0.000 0.976 129 Y CA -0.494 57.541 58.100 -0.107 0.000 1.190 129 Y CB 1.286 39.691 38.460 -0.092 0.000 1.136 129 Y HN 0.420 nan 8.280 nan 0.000 0.517 130 V N 9.916 129.452 119.914 -0.629 0.000 2.334 130 V HA 0.279 4.392 4.120 -0.012 0.000 0.267 130 V C -2.107 173.474 176.094 -0.856 0.000 1.040 130 V CA -1.927 59.977 62.300 -0.661 0.000 0.866 130 V CB 0.429 31.930 31.823 -0.537 0.000 1.019 130 V HN 0.724 nan 8.190 nan 0.000 0.468 131 P HA 0.274 nan 4.420 nan 0.000 0.274 131 P C -2.647 174.701 177.300 0.080 0.000 1.246 131 P CA -1.750 61.104 63.100 -0.410 0.000 0.795 131 P CB -0.200 31.482 31.700 -0.031 0.000 1.006 132 P HA -0.097 nan 4.420 nan 0.000 0.264 132 P C -0.478 177.065 177.300 0.406 0.000 1.179 132 P CA 0.953 64.174 63.100 0.202 0.000 0.763 132 P CB -0.286 31.552 31.700 0.230 0.000 0.806 133 Y N -2.226 118.212 120.300 0.230 0.000 4.894 133 Y HA -0.203 4.340 4.550 -0.012 0.000 0.270 133 Y C 0.060 176.080 175.900 0.201 0.000 0.930 133 Y CA 0.638 58.841 58.100 0.172 0.000 1.814 133 Y CB -2.580 35.891 38.460 0.019 0.000 1.235 133 Y HN 0.385 nan 8.280 nan 0.000 0.480 134 W N 1.749 123.171 121.300 0.202 0.000 2.331 134 W HA 0.702 5.355 4.660 -0.012 0.000 0.306 134 W C 0.497 176.927 176.519 -0.148 0.000 1.162 134 W CA -0.245 57.131 57.345 0.053 0.000 1.232 134 W CB 0.688 30.132 29.460 -0.026 0.000 1.235 134 W HN 0.198 nan 8.180 nan 0.000 0.479 135 A N 4.750 127.244 122.820 -0.544 0.000 2.425 135 A HA 0.395 4.707 4.320 -0.012 0.000 0.242 135 A C -0.244 177.232 177.584 -0.179 0.000 1.077 135 A CA 0.044 51.496 52.037 -0.975 0.000 0.781 135 A CB 0.046 17.918 19.000 -1.880 0.000 1.020 135 A HN 0.684 nan 8.150 nan 0.000 0.494 136 H N 0.312 119.217 119.070 -0.274 0.000 2.954 136 H HA 0.716 5.265 4.556 -0.012 0.000 0.361 136 H C -0.912 174.242 175.328 -0.290 0.000 1.122 136 H CA -0.868 55.035 56.048 -0.242 0.000 1.217 136 H CB 1.052 30.597 29.762 -0.361 0.000 1.776 136 H HN 0.831 nan 8.280 nan 0.000 0.533 137 R N 1.916 122.192 120.500 -0.374 0.000 2.574 137 R HA 0.390 4.723 4.340 -0.012 0.000 0.288 137 R C -1.173 174.914 176.300 -0.355 0.000 1.004 137 R CA -0.453 55.379 56.100 -0.447 0.000 0.895 137 R CB 1.906 31.669 30.300 -0.895 0.000 1.191 137 R HN 0.856 nan 8.270 nan 0.000 0.444 138 T N 0.230 114.669 114.554 -0.192 0.000 2.907 138 T HA 0.584 4.927 4.350 -0.012 0.000 0.284 138 T C -0.203 174.566 174.700 0.115 0.000 1.004 138 T CA -0.647 61.395 62.100 -0.098 0.000 1.063 138 T CB 1.731 70.542 68.868 -0.095 0.000 0.992 138 T HN 0.233 nan 8.240 nan 0.000 0.483 139 V N 2.550 122.543 119.914 0.133 0.000 2.709 139 V HA 0.494 4.607 4.120 -0.012 0.000 0.308 139 V C -0.462 175.652 176.094 0.033 0.000 1.062 139 V CA -1.089 61.347 62.300 0.227 0.000 0.901 139 V CB 1.966 33.973 31.823 0.307 0.000 1.003 139 V HN 0.981 nan 8.190 nan 0.000 0.425 140 N N 3.736 122.511 118.700 0.125 0.000 2.439 140 N HA 0.364 5.097 4.740 -0.012 0.000 0.249 140 N C 0.315 175.675 175.510 -0.251 0.000 1.003 140 N CA -0.508 52.518 53.050 -0.039 0.000 0.942 140 N CB 1.266 39.888 38.487 0.224 0.000 1.115 140 N HN 0.774 nan 8.380 nan 0.000 0.505 141 I N 0.408 120.659 120.570 -0.532 0.000 3.928 141 I HA 0.514 4.677 4.170 -0.012 0.000 0.335 141 I C 0.783 176.572 176.117 -0.546 0.000 1.325 141 I CA -0.538 60.118 61.300 -1.072 0.000 1.107 141 I CB 0.381 37.840 38.000 -0.901 0.000 1.014 141 I HN 0.260 nan 8.210 nan 0.000 0.400 142 G N 1.457 110.125 108.800 -0.221 0.000 3.075 142 G HA2 0.379 4.331 3.960 -0.012 0.000 0.253 142 G HA3 0.379 4.331 3.960 -0.012 0.000 0.253 142 G C -0.605 174.317 174.900 0.037 0.000 1.353 142 G CA 0.091 45.157 45.100 -0.055 0.000 1.051 142 G HN 0.356 nan 8.290 nan 0.000 0.553 143 D N -2.014 118.417 120.400 0.052 0.000 2.398 143 D HA 0.144 4.777 4.640 -0.012 0.000 0.210 143 D C 0.557 176.906 176.300 0.081 0.000 1.094 143 D CA -0.091 53.948 54.000 0.064 0.000 0.839 143 D CB 0.325 41.156 40.800 0.052 0.000 0.963 143 D HN 0.611 nan 8.370 nan 0.000 0.506 144 E N -0.748 119.507 120.200 0.092 0.000 2.339 144 E HA 0.594 4.937 4.350 -0.012 0.000 0.262 144 E C -2.903 173.782 176.600 0.143 0.000 0.934 144 E CA -2.689 53.780 56.400 0.115 0.000 0.802 144 E CB 1.240 30.998 29.700 0.097 0.000 1.275 144 E HN -0.270 nan 8.360 nan 0.000 0.427 145 P HA -0.005 nan 4.420 nan 0.000 0.265 145 P C -1.334 176.064 177.300 0.163 0.000 1.193 145 P CA 0.046 63.196 63.100 0.083 0.000 0.765 145 P CB 0.124 31.798 31.700 -0.043 0.000 0.823 146 F N 5.361 125.324 119.950 0.023 0.000 2.404 146 F HA 0.451 4.972 4.527 -0.010 0.000 0.358 146 F C -0.459 175.383 175.800 0.071 0.000 1.120 146 F CA -0.925 57.124 58.000 0.083 0.000 1.144 146 F CB -0.099 38.989 39.000 0.147 0.000 1.133 146 F HN 0.140 nan 8.300 nan 0.000 0.495 147 I N 8.108 128.515 120.570 -0.273 0.000 2.474 147 I HA 0.489 4.652 4.170 -0.012 0.000 0.294 147 I C -0.974 174.903 176.117 -0.399 0.000 1.005 147 I CA -0.816 60.264 61.300 -0.368 0.000 1.113 147 I CB 1.573 39.456 38.000 -0.196 0.000 1.289 147 I HN 0.543 nan 8.210 nan 0.000 0.436 148 F N 4.886 124.610 119.950 -0.376 0.000 2.686 148 F HA 0.749 5.269 4.527 -0.011 0.000 0.311 148 F C -1.920 173.787 175.800 -0.154 0.000 1.128 148 F CA -1.241 56.573 58.000 -0.309 0.000 0.946 148 F CB 1.262 40.057 39.000 -0.341 0.000 1.336 148 F HN 0.246 nan 8.300 nan 0.000 0.457 149 L N 2.414 123.708 121.223 0.118 0.000 2.334 149 L HA 0.959 5.292 4.340 -0.012 0.000 0.276 149 L C -0.978 175.955 176.870 0.105 0.000 1.014 149 L CA -0.689 54.201 54.840 0.083 0.000 0.815 149 L CB 1.616 43.678 42.059 0.005 0.000 1.268 149 L HN 1.069 nan 8.230 nan 0.000 0.428 150 A N 5.149 128.011 122.820 0.070 0.000 2.371 150 A HA 0.844 5.157 4.320 -0.012 0.000 0.311 150 A C -1.320 176.375 177.584 0.185 0.000 1.068 150 A CA -0.403 51.565 52.037 -0.115 0.000 0.744 150 A CB 0.971 19.698 19.000 -0.456 0.000 1.239 150 A HN 0.564 nan 8.150 nan 0.000 0.435 151 I N 2.710 123.368 120.570 0.147 0.000 2.436 151 I HA 0.567 4.730 4.170 -0.012 0.000 0.289 151 I C -0.900 175.343 176.117 0.209 0.000 1.010 151 I CA -0.280 61.112 61.300 0.154 0.000 1.098 151 I CB 1.454 39.491 38.000 0.062 0.000 1.266 151 I HN 0.616 nan 8.210 nan 0.000 0.434 152 Y N 4.125 124.444 120.300 0.031 0.000 2.562 152 Y HA 0.819 5.362 4.550 -0.012 0.000 0.345 152 Y C -3.120 172.757 175.900 -0.039 0.000 1.045 152 Y CA -3.886 54.201 58.100 -0.020 0.000 1.028 152 Y CB 0.507 38.946 38.460 -0.036 0.000 1.297 152 Y HN 0.287 nan 8.280 nan 0.000 0.463 153 P HA 0.125 nan 4.420 nan 0.000 0.266 153 P C 0.295 177.560 177.300 -0.059 0.000 1.195 153 P CA 0.684 63.758 63.100 -0.044 0.000 0.768 153 P CB 1.089 32.766 31.700 -0.039 0.000 0.838 154 A N 3.371 126.150 122.820 -0.069 0.000 2.070 154 A HA -0.158 4.155 4.320 -0.012 0.000 0.220 154 A C 1.300 178.881 177.584 -0.004 0.000 1.159 154 A CA 1.741 53.748 52.037 -0.050 0.000 0.656 154 A CB -0.859 18.119 19.000 -0.037 0.000 0.800 154 A HN 0.625 nan 8.150 nan 0.000 0.453 155 D N -1.262 119.130 120.400 -0.013 0.000 2.368 155 D HA 0.394 5.027 4.640 -0.012 0.000 0.218 155 D C 1.278 177.562 176.300 -0.027 0.000 1.112 155 D CA 0.597 54.594 54.000 -0.005 0.000 0.834 155 D CB -0.287 40.512 40.800 -0.001 0.000 0.953 155 D HN 0.226 nan 8.370 nan 0.000 0.505 156 A N 1.013 123.789 122.820 -0.073 0.000 1.902 156 A HA 0.338 4.651 4.320 -0.012 0.000 0.217 156 A C 1.676 179.193 177.584 -0.112 0.000 1.181 156 A CA 1.456 53.381 52.037 -0.186 0.000 0.623 156 A CB -1.217 17.465 19.000 -0.530 0.000 0.818 156 A HN 0.754 nan 8.150 nan 0.000 0.443 157 G N -2.135 106.608 108.800 -0.096 0.000 2.804 157 G HA2 -0.092 3.861 3.960 -0.012 0.000 0.230 157 G HA3 -0.092 3.861 3.960 -0.012 0.000 0.230 157 G C -0.529 174.224 174.900 -0.244 0.000 1.386 157 G CA 0.151 45.222 45.100 -0.049 0.000 0.875 157 G HN 1.084 nan 8.290 nan 0.000 0.557 158 H N -0.352 118.703 119.070 -0.024 0.000 2.667 158 H HA 0.581 5.129 4.556 -0.012 0.000 0.353 158 H C -0.958 174.257 175.328 -0.189 0.000 1.072 158 H CA -0.241 55.654 56.048 -0.254 0.000 1.214 158 H CB 2.113 31.584 29.762 -0.485 0.000 1.600 158 H HN 0.580 nan 8.280 nan 0.000 0.527 159 D N 2.316 122.663 120.400 -0.088 0.000 2.454 159 D HA 0.154 4.787 4.640 -0.012 0.000 0.247 159 D C -0.340 175.968 176.300 0.012 0.000 1.129 159 D CA -0.286 53.727 54.000 0.023 0.000 0.877 159 D CB 0.388 41.252 40.800 0.108 0.000 1.082 159 D HN 0.504 nan 8.370 nan 0.000 0.537 160 Y N 1.681 122.116 120.300 0.225 0.000 2.397 160 Y HA 0.176 4.719 4.550 -0.013 0.000 0.292 160 Y C 2.421 178.436 175.900 0.191 0.000 1.115 160 Y CA 0.396 58.640 58.100 0.240 0.000 1.208 160 Y CB 0.135 38.737 38.460 0.235 0.000 1.046 160 Y HN 0.521 nan 8.280 nan 0.000 0.552 161 G N 0.289 109.257 108.800 0.280 0.000 2.599 161 G HA2 -0.338 3.615 3.960 -0.012 0.000 0.219 161 G HA3 -0.338 3.615 3.960 -0.012 0.000 0.219 161 G C 1.696 176.664 174.900 0.113 0.000 1.193 161 G CA 2.096 47.297 45.100 0.168 0.000 0.778 161 G HN 0.328 nan 8.290 nan 0.000 0.589 162 T N 1.644 116.267 114.554 0.114 0.000 2.720 162 T HA -0.099 4.244 4.350 -0.012 0.000 0.268 162 T C 2.332 177.086 174.700 0.090 0.000 1.037 162 T CA 1.233 63.385 62.100 0.086 0.000 1.144 162 T CB -0.106 68.823 68.868 0.102 0.000 0.864 162 T HN 0.153 nan 8.240 nan 0.000 0.444 163 I N 1.686 122.332 120.570 0.126 0.000 2.439 163 I HA -0.019 4.144 4.170 -0.012 0.000 0.251 163 I C 2.928 179.049 176.117 0.006 0.000 1.139 163 I CA 0.786 62.136 61.300 0.084 0.000 1.438 163 I CB -1.750 36.344 38.000 0.158 0.000 1.085 163 I HN 0.185 nan 8.210 nan 0.000 0.427 164 A N 1.717 124.532 122.820 -0.009 0.000 1.877 164 A HA -0.217 4.096 4.320 -0.012 0.000 0.216 164 A C 2.272 179.663 177.584 -0.322 0.000 1.186 164 A CA 1.954 53.795 52.037 -0.326 0.000 0.620 164 A CB -0.610 18.364 19.000 -0.044 0.000 0.822 164 A HN 0.659 nan 8.150 nan 0.000 0.443 165 E N -0.731 119.391 120.200 -0.130 0.000 2.122 165 E HA -0.064 4.279 4.350 -0.012 0.000 0.190 165 E C 1.566 178.118 176.600 -0.081 0.000 0.977 165 E CA 1.157 57.494 56.400 -0.105 0.000 0.820 165 E CB -0.147 29.515 29.700 -0.064 0.000 0.770 165 E HN 0.573 nan 8.360 nan 0.000 0.462 166 K N 0.201 120.584 120.400 -0.028 0.000 2.399 166 K HA 0.222 4.535 4.320 -0.012 0.000 0.196 166 K C 0.720 177.459 176.600 0.232 0.000 1.103 166 K CA 0.362 56.673 56.287 0.040 0.000 0.986 166 K CB 1.347 33.836 32.500 -0.018 0.000 0.952 166 K HN 0.243 nan 8.250 nan 0.000 0.541 167 G N 1.377 110.265 108.800 0.147 0.000 2.698 167 G HA2 -0.287 3.666 3.960 -0.012 0.000 0.233 167 G HA3 -0.287 3.666 3.960 -0.012 0.000 0.233 167 G C -0.626 174.343 174.900 0.114 0.000 1.352 167 G CA -0.610 44.587 45.100 0.162 0.000 0.879 167 G HN 0.058 nan 8.290 nan 0.000 0.567 168 F N 0.606 120.474 119.950 -0.136 0.000 2.378 168 F HA 0.548 5.068 4.527 -0.012 0.000 0.325 168 F C 1.925 177.363 175.800 -0.604 0.000 1.097 168 F CA 0.315 58.100 58.000 -0.359 0.000 1.079 168 F CB 1.894 40.701 39.000 -0.321 0.000 1.240 168 F HN 0.679 nan 8.300 nan 0.000 0.519 169 S N -0.156 114.986 115.700 -0.930 0.000 2.522 169 S HA 0.110 4.573 4.470 -0.012 0.000 0.227 169 S C 0.404 174.722 174.600 -0.470 0.000 0.986 169 S CA 0.360 57.787 58.200 -1.289 0.000 0.929 169 S CB -0.221 62.060 63.200 -1.532 0.000 0.769 169 S HN 0.368 nan 8.310 nan 0.000 0.529 170 K N 1.431 121.691 120.400 -0.234 0.000 2.328 170 K HA 0.622 4.935 4.320 -0.012 0.000 0.246 170 K C -0.372 176.175 176.600 -0.088 0.000 0.955 170 K CA -0.759 55.456 56.287 -0.121 0.000 0.817 170 K CB 2.130 34.577 32.500 -0.089 0.000 1.208 170 K HN 0.450 nan 8.250 nan 0.000 0.432 171 I N -2.158 118.370 120.570 -0.069 0.000 2.785 171 I HA 0.574 4.737 4.170 -0.012 0.000 0.302 171 I C -0.662 175.414 176.117 -0.069 0.000 1.069 171 I CA -1.273 60.005 61.300 -0.036 0.000 1.045 171 I CB 2.143 40.175 38.000 0.053 0.000 1.236 171 I HN 0.034 nan 8.210 nan 0.000 0.429 172 V N 5.567 125.473 119.914 -0.015 0.000 2.378 172 V HA 0.568 4.681 4.120 -0.012 0.000 0.288 172 V C 0.013 176.223 176.094 0.193 0.000 1.016 172 V CA -0.379 61.896 62.300 -0.042 0.000 0.840 172 V CB 1.040 32.739 31.823 -0.207 0.000 0.994 172 V HN 0.738 nan 8.190 nan 0.000 0.431 173 I N 0.858 121.498 120.570 0.116 0.000 3.042 173 I HA 0.776 4.939 4.170 -0.012 0.000 0.310 173 I C -0.588 175.505 176.117 -0.041 0.000 1.117 173 I CA -1.001 60.289 61.300 -0.016 0.000 1.003 173 I CB 2.518 40.501 38.000 -0.030 0.000 1.228 173 I HN 0.560 nan 8.210 nan 0.000 0.443 174 E N 2.310 122.310 120.200 -0.334 0.000 2.109 174 E HA 0.352 4.694 4.350 -0.012 0.000 0.278 174 E C -1.224 175.312 176.600 -0.106 0.000 0.954 174 E CA -0.361 55.935 56.400 -0.174 0.000 0.779 174 E CB 1.102 30.613 29.700 -0.315 0.000 1.093 174 E HN 0.658 nan 8.360 nan 0.000 0.401 175 E N 4.046 124.223 120.200 -0.039 0.000 2.241 175 E HA 0.226 4.569 4.350 -0.012 0.000 0.263 175 E C -1.045 175.546 176.600 -0.015 0.000 0.882 175 E CA -0.547 55.834 56.400 -0.031 0.000 0.769 175 E CB 0.662 30.348 29.700 -0.024 0.000 1.185 175 E HN 0.742 nan 8.360 nan 0.000 0.415 176 N N 3.060 121.751 118.700 -0.016 0.000 2.738 176 N HA -0.255 4.477 4.740 -0.012 0.000 0.249 176 N C 0.501 176.011 175.510 -0.001 0.000 1.047 176 N CA 0.536 53.581 53.050 -0.008 0.000 0.707 176 N CB -0.878 37.606 38.487 -0.005 0.000 0.937 176 N HN 0.916 nan 8.380 nan 0.000 0.545 177 G N -0.561 108.239 108.800 0.001 0.000 2.168 177 G HA2 -0.359 3.594 3.960 -0.012 0.000 0.263 177 G HA3 -0.359 3.594 3.960 -0.012 0.000 0.263 177 G C -0.150 174.768 174.900 0.030 0.000 0.977 177 G CA 1.035 46.144 45.100 0.014 0.000 0.659 177 G HN 0.887 nan 8.290 nan 0.000 0.533 178 E N -0.975 119.244 120.200 0.032 0.000 2.367 178 E HA 0.655 4.997 4.350 -0.012 0.000 0.273 178 E C -0.477 176.164 176.600 0.069 0.000 0.903 178 E CA -1.224 55.202 56.400 0.043 0.000 0.764 178 E CB 2.156 31.867 29.700 0.019 0.000 1.252 178 E HN 0.230 nan 8.360 nan 0.000 0.446 179 V N 2.392 122.355 119.914 0.082 0.000 2.508 179 V HA 0.201 4.314 4.120 -0.012 0.000 0.281 179 V C -0.128 175.957 176.094 -0.015 0.000 1.041 179 V CA -0.024 62.337 62.300 0.101 0.000 1.016 179 V CB 0.265 32.095 31.823 0.011 0.000 0.984 179 V HN 0.584 nan 8.190 nan 0.000 0.478 180 K N 3.791 124.171 120.400 -0.033 0.000 2.397 180 K HA 0.618 4.931 4.320 -0.012 0.000 0.253 180 K C -1.400 175.083 176.600 -0.196 0.000 0.932 180 K CA -0.825 55.400 56.287 -0.104 0.000 0.795 180 K CB 2.581 35.047 32.500 -0.056 0.000 1.159 180 K HN 0.387 nan 8.250 nan 0.000 0.424 181 V N 3.756 123.499 119.914 -0.285 0.000 2.348 181 V HA 0.239 4.352 4.120 -0.012 0.000 0.270 181 V C 0.123 176.120 176.094 -0.161 0.000 1.037 181 V CA -0.655 61.453 62.300 -0.319 0.000 0.872 181 V CB 0.643 32.186 31.823 -0.467 0.000 1.002 181 V HN 0.599 nan 8.190 nan 0.000 0.464 182 V N 1.134 120.980 119.914 -0.113 0.000 3.126 182 V HA 0.704 4.817 4.120 -0.012 0.000 0.314 182 V C -0.458 175.608 176.094 -0.046 0.000 1.138 182 V CA -1.158 61.105 62.300 -0.061 0.000 1.034 182 V CB 2.128 33.930 31.823 -0.036 0.000 1.075 182 V HN 0.560 nan 8.190 nan 0.000 0.442 183 D N 2.661 123.047 120.400 -0.023 0.000 2.455 183 D HA 0.114 4.747 4.640 -0.012 0.000 0.241 183 D C 0.145 176.454 176.300 0.014 0.000 1.138 183 D CA 0.649 54.642 54.000 -0.011 0.000 0.877 183 D CB 0.153 40.966 40.800 0.020 0.000 1.187 183 D HN 0.728 nan 8.370 nan 0.000 0.451 184 N N 3.055 121.763 118.700 0.014 0.000 2.438 184 N HA 0.025 4.758 4.740 -0.012 0.000 0.267 184 N C -1.912 173.681 175.510 0.138 0.000 1.222 184 N CA -1.415 51.682 53.050 0.079 0.000 0.930 184 N CB 1.001 39.542 38.487 0.091 0.000 1.083 184 N HN 0.082 nan 8.380 nan 0.000 0.476 185 P HA 0.022 nan 4.420 nan 0.000 0.233 185 P C 0.743 178.113 177.300 0.116 0.000 1.167 185 P CA 0.766 63.928 63.100 0.104 0.000 0.770 185 P CB 0.331 32.077 31.700 0.076 0.000 0.837 186 R N -1.890 118.695 120.500 0.142 0.000 2.359 186 R HA 0.083 4.416 4.340 -0.012 0.000 0.231 186 R C 0.387 176.782 176.300 0.159 0.000 0.913 186 R CA -0.254 55.919 56.100 0.121 0.000 1.075 186 R CB 0.065 30.430 30.300 0.108 0.000 1.087 186 R HN 0.264 nan 8.270 nan 0.000 0.515 187 W N 0.000 121.303 121.300 0.005 0.000 2.388 187 W HA 0.000 4.653 4.660 -0.012 0.000 0.303 187 W CA 0.000 57.343 57.345 -0.004 0.000 1.226 187 W CB 0.000 29.462 29.460 0.003 0.000 1.126 187 W HN 0.000 nan 8.180 nan 0.000 0.535